Job execution start: Wed 31 Dec 15:47:07 GMT 2025 PBS Job ID is: 1320838.pbs-7 with array index -1 PBS Job name is: C54 The output file name is: /rds/general/user/rzepa/home/MOTY/C54.out Original temporary directory is: /var/tmp/pbs.1320838.pbs-7 Temporary directory is: /dev/shm/1320838-C54 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1320838-C54-XJTV ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 6.6G 857G 1% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.1P 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 1.1G 503G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 1.1G 503G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda2 1014M 248M 767M 25% /boot /dev/sda5 863G 6.6G 857G 1% /var /dev/sda4 10G 104M 9.9G 2% /tmp /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.1P 93% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125360 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 964689920 open files (-n) 16384 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 4125360 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited Using AVX2 ORCA path: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin Which ORCA: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca NBOEXE: /sw-eb/software/NBO/7.0.10-gfbf-2023b/bin/nbo7.i8.exe PBS_O_PATH: /usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin PATH: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/NBO/7.0.10-gfbf-2023b/bin:/sw-eb/software/FFTW/3.3.10-GCC-13.2.0/bin:/sw-eb/software/FlexiBLAS/3.3.1-GCC-13.2.0/bin:/sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/OpenMPI/4.1.6-GCC-13.2.0/bin:/sw-eb/software/UCC/1.2.0-GCCcore-13.2.0/bin:/sw-eb/software/PMIx/4.2.6-GCCcore-13.2.0/bin:/sw-eb/software/libfabric/1.19.0-GCCcore-13.2.0/bin:/sw-eb/software/UCX/1.15.0-GCCcore-13.2.0/bin:/sw-eb/software/libevent/2.1.12-GCCcore-13.2.0/bin:/sw-eb/software/OpenSSL/1.1/bin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/sbin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/bin:/sw-eb/software/libxml2/2.11.5-GCCcore-13.2.0/bin:/sw-eb/software/XZ/5.4.4-GCCcore-13.2.0/bin:/sw-eb/software/numactl/2.0.16-GCCcore-13.2.0/bin:/sw-eb/software/binutils/2.40-GCCcore-13.2.0/bin:/sw-eb/software/GCCcore/13.2.0/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin:/bin cpu model name: model name : AMD EPYC 7742 64-Core Processor ml Checking file: /rds/general/user/rzepa/home/MOTY/-0.52356277 File not found: /rds/general/user/rzepa/home/MOTY/-0.52356277 Checking file: /rds/general/user/rzepa/home/MOTY/10.65903367 File not found: /rds/general/user/rzepa/home/MOTY/10.65903367 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/3.23933802 File not found: /rds/general/user/rzepa/home/MOTY/3.23933802 Checking file: /rds/general/user/rzepa/home/MOTY/10.01475993 File not found: /rds/general/user/rzepa/home/MOTY/10.01475993 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/6.59335013 File not found: /rds/general/user/rzepa/home/MOTY/6.59335013 Checking file: /rds/general/user/rzepa/home/MOTY/8.21523240 File not found: 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/rds/general/user/rzepa/home/MOTY/-4.24818763 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/11.22477098 File not found: /rds/general/user/rzepa/home/MOTY/11.22477098 Checking file: /rds/general/user/rzepa/home/MOTY/-0.45300976 File not found: /rds/general/user/rzepa/home/MOTY/-0.45300976 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/10.41287906 File not found: /rds/general/user/rzepa/home/MOTY/10.41287906 Checking file: /rds/general/user/rzepa/home/MOTY/3.26556257 File not found: /rds/general/user/rzepa/home/MOTY/3.26556257 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/-0.00000000 Checking file: /rds/general/user/rzepa/home/MOTY/8.45468942 File not found: /rds/general/user/rzepa/home/MOTY/8.45468942 Checking file: /rds/general/user/rzepa/home/MOTY/6.54252335 File not found: /rds/general/user/rzepa/home/MOTY/6.54252335 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00000000 File not found: /rds/general/user/rzepa/home/MOTY/-0.00000000 Input file: C54.inp # avogadro generated ORCA file # C18H18 | Geometry Optimization | revPBE/def2-TZVP # ! opt r2SCAN-3c def2-mTZVPP ExtremeSCF freq %maxcore 7500 %pal nprocs 128 end * xyz 0 1 C -0.52356277 10.65903367 0.00000000 C 3.23933802 10.01475993 0.00000000 C 6.59335013 8.21523240 0.00000000 C 9.21419544 5.43918443 0.00000000 C 10.81237263 1.98501839 0.00000000 C 11.22477098 -1.81015949 0.00000000 C 9.50181496 -6.54252335 -0.00000000 C 6.60214900 -9.00713706 -0.00000000 C 0.52356277 -10.65903367 -0.00000000 C -3.23933802 -10.01475993 -0.00000000 C -6.59335013 -8.21523240 -0.00000000 C -9.21419544 -5.43918443 -0.00000000 C -10.81237263 -1.98501839 -0.00000000 C -11.22477098 1.81015949 -0.00000000 C -9.50181496 6.54252335 0.00000000 C -6.60214900 9.00713706 0.00000000 C -4.28646355 10.01475993 0.00000000 C 0.75539110 10.58012976 0.00000000 C -3.05769019 10.40029638 0.00000000 C -8.63087425 7.47118893 0.00000000 C -11.09346021 3.08247802 -0.00000000 C -11.09346021 -0.81930877 0.00000000 C -9.89090826 -4.43022776 0.00000000 C -7.58374872 -7.47118893 0.00000000 C -4.42035332 -9.54082945 -0.00000000 C -0.75539110 -10.58012976 -0.00000000 C 3.05769019 -10.40029638 -0.00000000 C 5.46747885 -9.54082945 -0.00000000 C 8.63087425 -7.47118893 -0.00000000 C 11.09346021 -3.08247802 0.00000000 C 11.09346021 0.81930877 -0.00000000 C 9.89090826 4.43022776 -0.00000000 C 7.58374872 7.47118893 -0.00000000 C 4.42035332 9.54082945 0.00000000 C 5.55502347 9.00713706 -0.00000000 C 2.01056465 10.40029638 -0.00000000 C -1.80251664 10.58012976 0.00000000 C -5.46747885 9.54082945 -0.00000000 C -7.64047567 8.21523240 0.00000000 C -10.26132097 5.43918443 0.00000000 C -10.81237263 4.24818763 0.00000000 C -11.22477098 0.45300976 0.00000000 C -10.41287906 -3.26556257 0.00000000 C -8.45468942 -6.54252335 0.00000000 C -5.55502347 -9.00713706 0.00000000 C -2.01056465 -10.40029638 0.00000000 C 1.80251664 -10.58012976 0.00000000 C 4.28646355 -10.01475993 0.00000000 C 7.64047567 -8.21523240 0.00000000 C 10.26132097 -5.43918443 0.00000000 C 10.81237263 -4.24818763 0.00000000 C 11.22477098 -0.45300976 0.00000000 C 10.41287906 3.26556257 -0.00000000 C 8.45468942 6.54252335 -0.00000000 * End of input file. ***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Wed Dec 31 15:47:21 2025 * Host name: cx3-15-18 * Process ID: 4114458 * Working dir.: /var/tmp/pbs.1320838.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 = C54.inp | 1> # avogadro generated ORCA file | 2> # C18H18 | Geometry Optimization | revPBE/def2-TZVP | 3> # | 4> ! opt r2SCAN-3c def2-mTZVPP ExtremeSCF freq | 5> | 6> %maxcore 7500 | 7> | 8> %pal | 9> nprocs 128 | 10> end | 11> | 12> * xyz 0 1 | 13> C -0.52356277 10.65903367 0.00000000 | 14> C 3.23933802 10.01475993 0.00000000 | 15> C 6.59335013 8.21523240 0.00000000 | 16> C 9.21419544 5.43918443 0.00000000 | 17> C 10.81237263 1.98501839 0.00000000 | 18> C 11.22477098 -1.81015949 0.00000000 | 19> C 9.50181496 -6.54252335 -0.00000000 | 20> C 6.60214900 -9.00713706 -0.00000000 | 21> C 0.52356277 -10.65903367 -0.00000000 | 22> C -3.23933802 -10.01475993 -0.00000000 | 23> C -6.59335013 -8.21523240 -0.00000000 | 24> C -9.21419544 -5.43918443 -0.00000000 | 25> C -10.81237263 -1.98501839 -0.00000000 | 26> C -11.22477098 1.81015949 -0.00000000 | 27> C -9.50181496 6.54252335 0.00000000 | 28> C -6.60214900 9.00713706 0.00000000 | 29> C -4.28646355 10.01475993 0.00000000 | 30> C 0.75539110 10.58012976 0.00000000 | 31> C -3.05769019 10.40029638 0.00000000 | 32> C -8.63087425 7.47118893 0.00000000 | 33> C -11.09346021 3.08247802 -0.00000000 | 34> C -11.09346021 -0.81930877 0.00000000 | 35> C -9.89090826 -4.43022776 0.00000000 | 36> C -7.58374872 -7.47118893 0.00000000 | 37> C -4.42035332 -9.54082945 -0.00000000 | 38> C -0.75539110 -10.58012976 -0.00000000 | 39> C 3.05769019 -10.40029638 -0.00000000 | 40> C 5.46747885 -9.54082945 -0.00000000 | 41> C 8.63087425 -7.47118893 -0.00000000 | 42> C 11.09346021 -3.08247802 0.00000000 | 43> C 11.09346021 0.81930877 -0.00000000 | 44> C 9.89090826 4.43022776 -0.00000000 | 45> C 7.58374872 7.47118893 -0.00000000 | 46> C 4.42035332 9.54082945 0.00000000 | 47> C 5.55502347 9.00713706 -0.00000000 | 48> C 2.01056465 10.40029638 -0.00000000 | 49> C -1.80251664 10.58012976 0.00000000 | 50> C -5.46747885 9.54082945 -0.00000000 | 51> C -7.64047567 8.21523240 0.00000000 | 52> C -10.26132097 5.43918443 0.00000000 | 53> C -10.81237263 4.24818763 0.00000000 | 54> C -11.22477098 0.45300976 0.00000000 | 55> C -10.41287906 -3.26556257 0.00000000 | 56> C -8.45468942 -6.54252335 0.00000000 | 57> C -5.55502347 -9.00713706 0.00000000 | 58> C -2.01056465 -10.40029638 0.00000000 | 59> C 1.80251664 -10.58012976 0.00000000 | 60> C 4.28646355 -10.01475993 0.00000000 | 61> C 7.64047567 -8.21523240 0.00000000 | 62> C 10.26132097 -5.43918443 0.00000000 | 63> C 10.81237263 -4.24818763 0.00000000 | 64> C 11.22477098 -0.45300976 0.00000000 | 65> C 10.41287906 3.26556257 -0.00000000 | 66> C 8.45468942 6.54252335 -0.00000000 | 67> * | 68> | 69> | 70> | 71> ****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 .... 162 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 .... 176 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 3,C 0) 11.0486 0.010000 2. B(C 6,C 0) 19.9098 0.010000 3. B(C 6,C 3) 11.9852 0.010000 4. B(C 13,C 3) 20.7586 0.010000 5. B(C 13,C 6) 22.3463 0.010000 6. B(C 13,C 0) 13.8859 0.010000 7. B(C 17,C 0) 1.2814 0.931164 8. B(C 18,C 16) 1.2878 0.909357 9. B(C 19,C 14) 1.2732 0.959701 10. B(C 20,C 13) 1.2791 0.939095 11. B(C 21,C 12) 1.1991 1.259723 12. B(C 22,C 11) 1.2149 1.188861 13. B(C 23,C 10) 1.2387 1.089070 14. B(C 24,C 6) 14.2414 0.010000 15. B(C 24,C 3) 20.2559 0.010000 16. B(C 24,C 0) 20.5723 0.010000 17. B(C 24,C 13) 13.2342 0.010000 18. B(C 24,C 9) 1.2726 0.961851 19. B(C 25,C 8) 1.2814 0.931164 20. B(C 27,C 7) 1.2539 1.030037 21. B(C 28,C 6) 1.2732 0.959701 22. B(C 29,C 5) 1.2791 0.939095 23. B(C 30,C 4) 1.1991 1.259723 24. B(C 31,C 3) 1.2149 1.188861 25. B(C 32,C 2) 1.2387 1.089070 26. B(C 33,C 1) 1.2726 0.961851 27. B(C 34,C 33) 1.2539 1.030037 28. B(C 34,C 2) 1.3058 0.851138 29. B(C 35,C 17) 1.2680 0.978130 30. B(C 35,C 1) 1.2878 0.909357 31. B(C 36,C 18) 1.2680 0.978130 32. B(C 36,C 0) 1.2814 0.931164 33. B(C 37,C 16) 1.2726 0.961851 34. B(C 37,C 15) 1.2539 1.030037 35. B(C 38,C 19) 1.2387 1.089070 36. B(C 38,C 15) 1.3058 0.851138 37. B(C 39,C 14) 1.3395 0.752212 38. B(C 40,C 39) 1.3123 0.831197 39. B(C 40,C 20) 1.1991 1.259723 40. B(C 41,C 21) 1.2791 0.939095 41. B(C 41,C 13) 1.3571 0.704935 42. B(C 42,C 22) 1.2763 0.948782 43. B(C 42,C 12) 1.3414 0.746889 44. B(C 43,C 23) 1.2732 0.959701 45. B(C 43,C 11) 1.3395 0.752212 46. B(C 44,C 24) 1.2539 1.030037 47. B(C 44,C 10) 1.3058 0.851138 48. B(C 45,C 25) 1.2680 0.978130 49. B(C 45,C 9) 1.2878 0.909357 50. B(C 46,C 26) 1.2680 0.978130 51. B(C 46,C 8) 1.2814 0.931164 52. B(C 47,C 27) 1.2726 0.961851 53. B(C 47,C 26) 1.2878 0.909357 54. B(C 48,C 28) 1.2387 1.089070 55. B(C 48,C 7) 1.3058 0.851138 56. B(C 49,C 6) 1.3395 0.752212 57. B(C 50,C 49) 1.3123 0.831197 58. B(C 50,C 29) 1.1991 1.259723 59. B(C 51,C 30) 1.2791 0.939095 60. B(C 51,C 5) 1.3571 0.704935 61. B(C 52,C 31) 1.2763 0.948782 62. B(C 52,C 4) 1.3414 0.746889 63. B(C 53,C 32) 1.2732 0.959701 64. B(C 53,C 3) 1.3395 0.752212 65. A(C 17,C 0,C 36) 172.9393 0.503820 66. L(C 33,C 1,C 35,C 17, 2) 180.0000 0.504641 67. L(C 33,C 1,C 35,C 17, 1) 175.5545 0.504641 68. L(C 32,C 2,C 34,C 33, 2) 180.0000 0.510138 69. L(C 32,C 2,C 34,C 33, 1) 180.4159 0.510138 70. L(C 31,C 3,C 53,C 52, 1) 179.3076 0.506732 71. L(C 31,C 3,C 53,C 52, 2) 180.0000 0.506732 72. L(C 30,C 4,C 52,C 51, 2) 180.0000 0.511562 73. L(C 30,C 4,C 52,C 51, 1) 176.2305 0.511562 74. A(C 29,C 5,C 51) 174.1076 0.479243 75. A(C 28,C 6,C 49) 171.3796 0.486969 76. A(C 27,C 7,C 48) 167.8581 0.504860 77. A(C 25,C 8,C 46) 172.9393 0.503820 78. L(C 24,C 9,C 45,C 25, 2) 180.0000 0.504641 79. L(C 24,C 9,C 45,C 25, 1) 175.5545 0.504641 80. L(C 23,C 10,C 44,C 24, 1) 180.4159 0.510138 81. L(C 23,C 10,C 44,C 24, 2) 180.0000 0.510138 82. L(C 22,C 11,C 43,C 42, 2) 180.0000 0.506732 83. L(C 22,C 11,C 43,C 42, 1) 179.3076 0.506732 84. L(C 21,C 12,C 42,C 41, 1) 176.2305 0.511562 85. L(C 21,C 12,C 42,C 41, 2) 180.0000 0.511562 86. A(C 20,C 13,C 41) 174.1076 0.479243 87. A(C 19,C 14,C 39) 171.3796 0.486969 88. A(C 37,C 15,C 38) 167.8581 0.504860 89. L(C 18,C 16,C 37,C 36, 1) 175.5545 0.504641 90. L(C 18,C 16,C 37,C 36, 2) 180.0000 0.504641 91. L(C 0,C 17,C 35,C 1, 2) 180.0000 0.508466 92. L(C 0,C 17,C 35,C 1, 1) 175.3768 0.508466 93. A(C 16,C 18,C 36) 170.7339 0.506222 94. A(C 14,C 19,C 38) 170.0787 0.521738 95. A(C 13,C 20,C 40) 172.3355 0.534041 96. A(C 12,C 21,C 41) 172.3355 0.534041 97. A(C 11,C 22,C 42) 170.2906 0.529269 98. A(C 10,C 23,C 43) 170.0787 0.521738 99. L(C 9,C 24,C 44,C 10, 2) 180.0000 0.516530 100. L(C 9,C 24,C 44,C 10, 1) 176.6752 0.516530 101. L(C 8,C 25,C 45,C 9, 2) 180.0000 0.508466 102. L(C 8,C 25,C 45,C 9, 1) 175.3768 0.508466 103. A(C 46,C 26,C 47) 170.7339 0.506222 104. L(C 7,C 27,C 47,C 48, 2) 180.0000 0.516530 105. L(C 7,C 27,C 47,C 48, 1) 176.6752 0.516530 106. A(C 6,C 28,C 48) 170.0787 0.521738 107. A(C 5,C 29,C 50) 172.3355 0.534041 108. A(C 4,C 30,C 51) 172.3355 0.534041 109. A(C 3,C 31,C 52) 170.2906 0.529269 110. A(C 2,C 32,C 53) 170.0787 0.521738 111. L(C 1,C 33,C 34,C 2, 1) 176.6752 0.516530 112. L(C 1,C 33,C 34,C 2, 2) 180.0000 0.516530 113. A(C 2,C 34,C 33) 167.8581 0.504860 114. A(C 1,C 35,C 17) 170.7339 0.506222 115. L(C 0,C 36,C 18,C 16, 2) 180.0000 0.508466 116. L(C 0,C 36,C 18,C 16, 1) 175.3768 0.508466 117. L(C 15,C 37,C 16,C 38, 2) 180.0000 0.516530 118. L(C 15,C 37,C 16,C 38, 1) 176.6752 0.516530 119. L(C 15,C 38,C 19,C 37, 2) 180.0000 0.510138 120. L(C 15,C 38,C 19,C 37, 1) 180.4159 0.510138 121. A(C 14,C 39,C 40) 170.2867 0.474229 122. A(C 20,C 40,C 39) 168.7279 0.521916 123. A(C 13,C 41,C 21) 174.1076 0.479243 124. A(C 12,C 42,C 22) 173.1858 0.485302 125. A(C 11,C 43,C 23) 171.3796 0.486969 126. A(C 10,C 44,C 24) 167.8581 0.504860 127. A(C 9,C 45,C 25) 170.7339 0.506222 128. L(C 8,C 46,C 26,C 47, 2) 180.0000 0.508466 129. L(C 8,C 46,C 26,C 47, 1) 175.3768 0.508466 130. L(C 26,C 47,C 27,C 46, 2) 180.0000 0.504641 131. L(C 26,C 47,C 27,C 46, 1) 175.5545 0.504641 132. L(C 7,C 48,C 28,C 27, 2) 180.0000 0.510138 133. L(C 7,C 48,C 28,C 27, 1) 180.4159 0.510138 134. A(C 6,C 49,C 50) 170.2867 0.474229 135. A(C 29,C 50,C 49) 168.7279 0.521916 136. A(C 5,C 51,C 30) 174.1076 0.479243 137. A(C 4,C 52,C 31) 173.1858 0.485302 138. A(C 3,C 53,C 32) 171.3796 0.486969 139. D(C 18,C 16,C 15,C 38) 0.0000 0.010000 140. D(C 16,C 18,C 0,C 17) 0.0000 0.010000 141. D(C 14,C 19,C 15,C 37) 0.0000 0.010000 142. D(C 38,C 19,C 14,C 39) 0.0000 0.055526 143. D(C 40,C 20,C 13,C 41) 0.0000 0.077765 144. D(C 47,C 26,C 8,C 25) 0.0000 0.010000 145. D(C 7,C 27,C 26,C 46) 0.0000 0.010000 146. D(C 6,C 28,C 7,C 27) 0.0000 0.010000 147. D(C 48,C 28,C 6,C 49) 0.0000 0.081703 148. D(C 50,C 29,C 5,C 51) 0.0000 0.052873 149. D(C 33,C 34,C 32,C 53) 0.0000 0.010000 150. D(C 2,C 34,C 1,C 35) 0.0000 0.010000 151. D(C 17,C 35,C 33,C 34) 0.0000 0.010000 152. D(C 1,C 35,C 0,C 36) 0.0000 0.010000 153. D(C 15,C 37,C 18,C 36) 0.0000 0.010000 154. D(C 40,C 39,C 14,C 19) 0.0000 0.032353 155. D(C 20,C 40,C 39,C 14) 0.0000 0.040269 156. D(C 39,C 40,C 20,C 13) 0.0000 0.103804 157. D(C 13,C 41,C 21,C 12) 0.0000 0.052873 158. D(C 21,C 41,C 13,C 20) 0.0000 0.041017 159. D(C 12,C 42,C 22,C 11) 0.0000 0.054110 160. D(C 22,C 42,C 21,C 41) 0.0000 0.010000 161. D(C 11,C 43,C 23,C 10) 0.0000 0.055526 162. D(C 23,C 43,C 22,C 42) 0.0000 0.010000 163. D(C 24,C 44,C 23,C 43) 0.0000 0.010000 164. D(C 10,C 44,C 9,C 45) 0.0000 0.010000 165. D(C 25,C 45,C 24,C 44) 0.0000 0.010000 166. D(C 9,C 45,C 8,C 46) 0.0000 0.010000 167. D(C 26,C 47,C 7,C 48) 0.0000 0.010000 168. D(C 50,C 49,C 6,C 28) 0.0000 0.047302 169. D(C 49,C 50,C 29,C 5) 0.0000 0.103804 170. D(C 29,C 50,C 49,C 6) 0.0000 0.040269 171. D(C 5,C 51,C 30,C 4) 0.0000 0.052873 172. D(C 30,C 51,C 5,C 29) 0.0000 0.028120 173. D(C 4,C 52,C 31,C 3) 0.0000 0.054110 174. D(C 31,C 52,C 30,C 51) 0.0000 0.010000 175. D(C 3,C 53,C 32,C 2) 0.0000 0.055526 176. D(C 32,C 53,C 31,C 52) 0.0000 0.010000 ----------------------------------------------------------------- Number of atoms .... 54 Number of degrees of freedom .... 176 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.523563 10.659034 0.000000 C 3.239338 10.014760 0.000000 C 6.593350 8.215232 0.000000 C 9.214195 5.439184 0.000000 C 10.812373 1.985018 0.000000 C 11.224771 -1.810159 0.000000 C 9.501815 -6.542523 -0.000000 C 6.602149 -9.007137 -0.000000 C 0.523563 -10.659034 -0.000000 C -3.239338 -10.014760 -0.000000 C -6.593350 -8.215232 -0.000000 C -9.214195 -5.439184 -0.000000 C -10.812373 -1.985018 -0.000000 C -11.224771 1.810159 -0.000000 C -9.501815 6.542523 0.000000 C -6.602149 9.007137 0.000000 C -4.286464 10.014760 0.000000 C 0.755391 10.580130 0.000000 C -3.057690 10.400296 0.000000 C -8.630874 7.471189 0.000000 C -11.093460 3.082478 -0.000000 C -11.093460 -0.819309 0.000000 C -9.890908 -4.430228 0.000000 C -7.583749 -7.471189 0.000000 C -4.420353 -9.540829 -0.000000 C -0.755391 -10.580130 -0.000000 C 3.057690 -10.400296 -0.000000 C 5.467479 -9.540829 -0.000000 C 8.630874 -7.471189 -0.000000 C 11.093460 -3.082478 0.000000 C 11.093460 0.819309 -0.000000 C 9.890908 4.430228 -0.000000 C 7.583749 7.471189 -0.000000 C 4.420353 9.540829 0.000000 C 5.555023 9.007137 -0.000000 C 2.010565 10.400296 -0.000000 C -1.802517 10.580130 0.000000 C -5.467479 9.540829 -0.000000 C -7.640476 8.215232 0.000000 C -10.261321 5.439184 0.000000 C -10.812373 4.248188 0.000000 C -11.224771 0.453010 0.000000 C -10.412879 -3.265563 0.000000 C -8.454689 -6.542523 0.000000 C -5.555023 -9.007137 0.000000 C -2.010565 -10.400296 0.000000 C 1.802517 -10.580130 0.000000 C 4.286464 -10.014760 0.000000 C 7.640476 -8.215232 0.000000 C 10.261321 -5.439184 0.000000 C 10.812373 -4.248188 0.000000 C 11.224771 -0.453010 0.000000 C 10.412879 3.265563 -0.000000 C 8.454689 6.542523 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.989390 20.142654 0.000000 1 C 6.0000 0 12.011 6.121462 18.925154 0.000000 2 C 6.0000 0 12.011 12.459626 15.524539 0.000000 3 C 6.0000 0 12.011 17.412306 10.278569 0.000000 4 C 6.0000 0 12.011 20.432423 3.751141 0.000000 5 C 6.0000 0 12.011 21.211743 -3.420706 0.000000 6 C 6.0000 0 12.011 17.955828 -12.363577 -0.000000 7 C 6.0000 0 12.011 12.476254 -17.021022 -0.000000 8 C 6.0000 0 12.011 0.989390 -20.142654 -0.000000 9 C 6.0000 0 12.011 -6.121462 -18.925154 -0.000000 10 C 6.0000 0 12.011 -12.459626 -15.524539 -0.000000 11 C 6.0000 0 12.011 -17.412306 -10.278569 -0.000000 12 C 6.0000 0 12.011 -20.432423 -3.751141 -0.000000 13 C 6.0000 0 12.011 -21.211743 3.420706 -0.000000 14 C 6.0000 0 12.011 -17.955828 12.363577 0.000000 15 C 6.0000 0 12.011 -12.476254 17.021022 0.000000 16 C 6.0000 0 12.011 -8.100242 18.925154 0.000000 17 C 6.0000 0 12.011 1.427482 19.993548 0.000000 18 C 6.0000 0 12.011 -5.778197 19.653712 0.000000 19 C 6.0000 0 12.011 -16.309989 14.118501 0.000000 20 C 6.0000 0 12.011 -20.963602 5.825039 -0.000000 21 C 6.0000 0 12.011 -20.963602 -1.548269 0.000000 22 C 6.0000 0 12.011 -18.691108 -8.371917 0.000000 23 C 6.0000 0 12.011 -14.331208 -14.118501 0.000000 24 C 6.0000 0 12.011 -8.353257 -18.029555 -0.000000 25 C 6.0000 0 12.011 -1.427482 -19.993548 -0.000000 26 C 6.0000 0 12.011 5.778197 -19.653712 -0.000000 27 C 6.0000 0 12.011 10.332038 -18.029555 -0.000000 28 C 6.0000 0 12.011 16.309989 -14.118501 -0.000000 29 C 6.0000 0 12.011 20.963602 -5.825039 0.000000 30 C 6.0000 0 12.011 20.963602 1.548269 -0.000000 31 C 6.0000 0 12.011 18.691108 8.371917 -0.000000 32 C 6.0000 0 12.011 14.331208 14.118501 -0.000000 33 C 6.0000 0 12.011 8.353257 18.029555 0.000000 34 C 6.0000 0 12.011 10.497473 17.021022 -0.000000 35 C 6.0000 0 12.011 3.799417 19.653712 -0.000000 36 C 6.0000 0 12.011 -3.406263 19.993548 0.000000 37 C 6.0000 0 12.011 -10.332038 18.029555 -0.000000 38 C 6.0000 0 12.011 -14.438407 15.524539 0.000000 39 C 6.0000 0 12.011 -19.391086 10.278569 0.000000 40 C 6.0000 0 12.011 -20.432423 8.027911 0.000000 41 C 6.0000 0 12.011 -21.211743 0.856064 0.000000 42 C 6.0000 0 12.011 -19.677490 -6.171019 0.000000 43 C 6.0000 0 12.011 -15.977048 -12.363577 0.000000 44 C 6.0000 0 12.011 -10.497473 -17.021022 0.000000 45 C 6.0000 0 12.011 -3.799417 -19.653712 0.000000 46 C 6.0000 0 12.011 3.406263 -19.993548 0.000000 47 C 6.0000 0 12.011 8.100242 -18.925154 0.000000 48 C 6.0000 0 12.011 14.438407 -15.524539 0.000000 49 C 6.0000 0 12.011 19.391086 -10.278569 0.000000 50 C 6.0000 0 12.011 20.432423 -8.027911 0.000000 51 C 6.0000 0 12.011 21.211743 -0.856064 0.000000 52 C 6.0000 0 12.011 19.677490 6.171019 -0.000000 53 C 6.0000 0 12.011 15.977048 12.363577 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.817657790771 0.00000000 0.00000000 C 2 1 0 3.806270689961 161.50093420 0.00000000 C 3 2 1 3.817757518582 161.56763963 0.00000000 C 4 3 2 3.805973379114 161.47633181 0.00000000 C 5 4 3 3.817518505512 161.37255623 0.00000000 C 6 5 4 5.036253086401 153.79283627 0.00000000 C 7 6 5 3.805572679519 150.36888340 0.00000000 C 8 7 6 6.299045401144 154.83998442 0.00000000 C 9 8 7 3.817657790771 155.08083404 0.00000000 C 10 9 8 3.806270689961 161.50093420 0.00000000 C 11 10 9 3.817757518582 161.56763963 0.00000000 C 12 11 10 3.805973379114 161.47633181 0.00000000 C 13 12 11 3.817518505512 161.37255623 0.00000000 C 14 13 12 5.036253086401 153.79283627 0.00000000 C 15 14 13 3.805572679519 150.36888340 0.00000000 C 16 15 14 2.525411442021 163.15191295 0.00000000 C 1 2 3 1.281385511312 6.18548198 180.00000000 C 17 16 15 1.287836295701 173.90434783 0.00000000 C 15 14 13 1.273168284168 156.84273275 0.00000000 C 14 13 12 1.279076604469 167.90595698 0.00000000 C 13 12 11 1.199120154860 168.72785004 0.00000000 C 12 11 10 1.214880159806 170.49722123 0.00000000 C 11 10 9 1.238745354108 171.29893672 0.00000000 C 10 9 8 1.272559326203 167.85068564 0.00000000 C 9 8 7 1.281385511312 161.26631603 0.00000000 C 9 8 7 2.547301860014 9.37358431 180.00000000 C 8 7 6 1.253915434328 164.82659690 0.00000000 C 7 6 5 1.273168284168 156.84273275 0.00000000 C 6 5 4 1.279076604469 167.90595698 0.00000000 C 5 4 3 1.199120154860 168.72785004 0.00000000 C 4 3 2 1.214880159806 170.49722123 0.00000000 C 3 2 1 1.238745354108 171.29893672 0.00000000 C 2 1 18 1.272559326203 167.85068564 180.00000000 C 34 2 18 1.253915434328 176.67517423 0.00000000 C 18 1 19 1.267990806426 175.37684560 0.00000000 C 19 17 16 1.267990806426 170.73386840 0.00000000 C 16 15 14 1.253915434328 164.82659690 0.00000000 C 20 15 14 1.238745346113 170.07873677 0.00000000 C 15 14 13 1.339479806348 14.53685787 180.00000085 C 21 14 22 1.199120145138 172.33546366 0.00000000 C 22 13 23 1.279076604469 172.33546377 0.00000000 C 23 12 24 1.276283088053 170.29063010 0.00000000 C 24 11 25 1.273168277328 170.07873616 0.00000000 C 25 10 26 1.253915434328 176.67517423 0.00000000 C 26 9 8 1.267990806426 175.37684560 0.00000000 C 27 9 26 1.267990806426 2.32372908 180.00000000 C 28 8 7 1.272559326203 176.67517423 0.00000000 C 29 7 6 1.238745346113 170.07873677 0.00000000 C 7 6 5 1.339479806348 14.53685787 180.00000085 C 30 6 31 1.199120145138 172.33546366 0.00000000 C 31 5 32 1.279076604469 172.33546377 0.00000000 C 32 4 33 1.276283088053 170.29063010 0.00000000 C 33 3 35 1.273168277328 170.07873616 180.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.214327697588 0.00000000 0.00000000 C 2 1 0 7.192809195597 161.50093420 0.00000000 C 3 2 1 7.214516155839 161.56763963 0.00000000 C 4 3 2 7.192247359521 161.47633181 0.00000000 C 5 4 3 7.214064486593 161.37255623 0.00000000 C 6 5 4 9.517139074414 153.79283627 0.00000000 C 7 6 5 7.191490147024 150.36888340 0.00000000 C 8 7 6 11.903470713299 154.83998442 0.00000000 C 9 8 7 7.214327697588 155.08083404 0.00000000 C 10 9 8 7.192809195597 161.50093420 0.00000000 C 11 10 9 7.214516155839 161.56763963 0.00000000 C 12 11 10 7.192247359521 161.47633181 0.00000000 C 13 12 11 7.214064486593 161.37255623 0.00000000 C 14 13 12 9.517139074414 153.79283627 0.00000000 C 15 14 13 7.191490147024 150.36888340 0.00000000 C 16 15 14 4.772336000890 163.15191295 0.00000000 C 1 2 3 2.421467688355 6.18548198 180.00000000 C 17 16 15 2.433657904198 173.90434783 0.00000000 C 15 14 13 2.405939379473 156.84273275 0.00000000 C 14 13 12 2.417104486752 167.90595698 0.00000000 C 13 12 11 2.266008694350 168.72785004 0.00000000 C 12 11 10 2.295790787568 170.49722123 0.00000000 C 11 10 9 2.340889468931 171.29893672 0.00000000 C 10 9 8 2.404788615692 167.85068564 0.00000000 C 9 8 7 2.421467688355 161.26631603 0.00000000 C 9 8 7 4.813702895855 9.37358431 180.00000000 C 8 7 6 2.369556765976 164.82659690 0.00000000 C 7 6 5 2.405939379473 156.84273275 0.00000000 C 6 5 4 2.417104486752 167.90595698 0.00000000 C 5 4 3 2.266008694350 168.72785004 0.00000000 C 4 3 2 2.295790787568 170.49722123 0.00000000 C 3 2 1 2.340889468931 171.29893672 0.00000000 C 2 1 18 2.404788615692 167.85068564 180.00000000 C 34 2 18 2.369556765976 176.67517423 0.00000000 C 18 1 19 2.396155364476 175.37684560 0.00000000 C 19 17 16 2.396155364476 170.73386840 0.00000000 C 16 15 14 2.369556765976 164.82659690 0.00000000 C 20 15 14 2.340889453822 170.07873677 0.00000000 C 15 14 13 2.531249995915 14.53685787 180.00000085 C 21 14 22 2.266008675979 172.33546366 0.00000000 C 22 13 23 2.417104486752 172.33546377 0.00000000 C 23 12 24 2.411825505776 170.29063010 0.00000000 C 24 11 25 2.405939366545 170.07873616 0.00000000 C 25 10 26 2.369556765976 176.67517423 0.00000000 C 26 9 8 2.396155364476 175.37684560 0.00000000 C 27 9 26 2.396155364476 2.32372908 180.00000000 C 28 8 7 2.404788615692 176.67517423 0.00000000 C 29 7 6 2.340889453822 170.07873677 0.00000000 C 7 6 5 2.531249995915 14.53685787 180.00000085 C 30 6 31 2.266008675979 172.33546366 0.00000000 C 31 5 32 2.417104486752 172.33546377 0.00000000 C 32 4 33 2.411825505776 170.29063010 0.00000000 C 33 3 35 2.405939366545 170.07873616 180.00000000 --------------------- 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 --------------------------------- 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 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29058 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71446 la=0 lb=0: 8268 shell pairs la=1 lb=0: 11562 shell pairs la=1 lb=1: 4042 shell pairs la=2 lb=0: 2814 shell pairs la=2 lb=1: 2102 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 38.05 MB left = 7461.95 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3315.099563951559 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.095e-07 Time for diagonalization ... 0.237 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.161 sec Total time needed ... 0.416 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327332 Total number of batches ... 5138 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 87.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... Re-regularized SCAN exchange by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind .... Correlation Functional name .... Re-regularized SCAN correlation by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1620 General Settings: Integral files IntName .... C54 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 324 Basis Dimension Dim .... 1026 Nuclear Repulsion ENuc .... 3315.0995639516 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-09 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 COSX micro iterations for RIJONX calc.... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 3.000e-16 Eh Primitive CutOff TCut .... 3.000e-16 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... All-Criteria Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-14 Eh Max Density Change TolMaxP .... 1.000e-14 RMS Density Change TolRMSP .... 1.000e-14 Orbital Gradient TolG .... 1.000e-09 Orbital Rotation angle TolX .... 1.000e-09 DIIS Error TolErr .... 1.000e-14 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.2 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 = 323.999948681 EX = -275.398388787 EC = -10.509350864 EX+EC = -285.907739651 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** Finished Guess after 11.6 sec Maximum memory used throughout the entire GUESS-calculation: 52.9 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 -2055.0197365079188785 0.00e+00 4.10e-02 1.54e-01 1.18e-01 0.700 1.7 Warning: op=0 Small HOMO/LUMO gap ( 0.027) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.3073247440856903 -2.88e-01 3.97e-02 1.50e-01 6.60e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.4506690837565657 -1.43e-01 3.64e-02 1.32e-01 2.93e-02 0.700 1.9 4 -2055.5350122315589942 -8.43e-02 8.30e-02 3.05e-01 1.91e-02 0.000 1.3 5 -2055.7096266614121305 -1.75e-01 5.16e-03 1.21e-02 9.94e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -2055.7115590193930075 -1.93e-03 1.44e-03 3.14e-03 1.43e-03 1.9 *** Restarting incremental Fock matrix formation *** 7 -2055.7116203047630734 -6.13e-05 1.18e-03 2.97e-03 2.94e-04 1.1 8 -2055.7115511353827060 6.92e-05 4.22e-04 8.04e-04 9.19e-04 1.1 9 -2055.7116332079190215 -8.21e-05 6.72e-04 1.27e-03 9.80e-05 1.6 10 -2055.7116269325456415 6.28e-06 4.16e-04 8.64e-04 1.98e-04 1.6 11 -2055.7116356360070313 -8.70e-06 1.01e-04 2.45e-04 3.52e-05 2.0 12 -2055.7116349822440498 6.54e-07 6.11e-05 1.24e-04 9.37e-05 1.3 13 -2055.7116357585623518 -7.76e-07 5.62e-05 1.22e-04 6.00e-06 1.9 14 -2055.7116357275049268 3.11e-08 4.35e-05 9.38e-05 1.48e-05 1.8 15 -2055.7116357683348724 -4.08e-08 8.37e-06 1.68e-05 2.63e-06 1.5 16 -2055.7116357647632867 3.57e-09 4.26e-06 1.14e-05 5.83e-06 1.6 17 -2055.7116357691515987 -4.39e-09 3.69e-06 6.90e-06 1.32e-06 1.6 18 -2055.7116357684931245 6.58e-10 2.44e-06 4.55e-06 2.04e-06 1.7 19 -2055.7116357693234932 -8.30e-10 6.95e-07 1.51e-06 1.87e-07 1.8 20 -2055.7116357693244026 -9.09e-13 3.68e-07 8.83e-07 2.98e-07 2.1 21 -2055.7116357693362261 -1.18e-11 2.16e-07 4.26e-07 6.58e-08 1.8 22 -2055.7116357693334976 2.73e-12 1.02e-07 2.36e-07 1.28e-07 2.1 23 -2055.7116357693298596 3.64e-12 1.28e-07 2.27e-07 3.05e-08 3.0 24 -2055.7116357693353166 -5.46e-12 8.19e-08 1.46e-07 6.19e-08 1.9 25 -2055.7116357693389546 -3.64e-12 6.46e-08 1.46e-07 7.30e-09 2.7 26 -2055.7116357693325881 6.37e-12 3.10e-08 5.41e-08 9.93e-09 2.2 *** Restarting incremental Fock matrix formation *** 27 -2055.7116357693389546 -6.37e-12 9.46e-09 2.43e-08 2.98e-09 2.3 28 -2055.7116357693398641 -9.09e-13 6.37e-09 1.24e-08 4.17e-09 2.4 29 -2055.7116357693362261 3.64e-12 0.00e+00 0.00e+00 9.85e-10 1.2 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 30 -2055.7116357693362261 0.00e+00 0.00e+00 0.00e+00 9.85e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.71163576933623 Eh -55938.75748 eV Components: Nuclear Repulsion : 3315.09956395155905 Eh 90208.44524 eV Electronic Energy : -5370.81119972089527 Eh -146147.20272 eV One Electron Energy: -9348.26571410484758 Eh -254379.24247 eV Two Electron Energy: 3977.45451438395230 Eh 108232.03975 eV Virial components: Potential Energy : -4103.13853549487612 Eh -111652.07583 eV Kinetic Energy : 2047.42689972553944 Eh 55713.31835 eV Virial Ratio : 2.00404641359597 DFT components: N(Alpha) : 162.000011424590 electrons N(Beta) : 162.000011424590 electrons N(Total) : 324.000022849180 electrons E(X) : -280.264173502761 Eh E(C) : -10.568428990622 Eh E(XC) : -290.832602493383 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 1.4332e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.8492e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.119859 -275.3754 1 2.0000 -10.119858 -275.3753 2 2.0000 -10.117495 -275.3110 3 2.0000 -10.117492 -275.3110 4 2.0000 -10.116896 -275.2947 5 2.0000 -10.116896 -275.2947 6 2.0000 -10.114415 -275.2272 7 2.0000 -10.114414 -275.2272 8 2.0000 -10.113396 -275.1995 9 2.0000 -10.113394 -275.1994 10 2.0000 -10.112862 -275.1850 11 2.0000 -10.112861 -275.1849 12 2.0000 -10.106164 -275.0027 13 2.0000 -10.106159 -275.0026 14 2.0000 -10.105667 -274.9892 15 2.0000 -10.105667 -274.9892 16 2.0000 -10.105602 -274.9874 17 2.0000 -10.105598 -274.9873 18 2.0000 -10.104724 -274.9635 19 2.0000 -10.104724 -274.9635 20 2.0000 -10.104633 -274.9611 21 2.0000 -10.104633 -274.9611 22 2.0000 -10.104386 -274.9543 23 2.0000 -10.104384 -274.9543 24 2.0000 -10.104305 -274.9521 25 2.0000 -10.104303 -274.9520 26 2.0000 -10.103591 -274.9327 27 2.0000 -10.103589 -274.9326 28 2.0000 -10.103523 -274.9308 29 2.0000 -10.103522 -274.9308 30 2.0000 -10.103329 -274.9256 31 2.0000 -10.103329 -274.9255 32 2.0000 -10.102540 -274.9041 33 2.0000 -10.102540 -274.9041 34 2.0000 -10.102498 -274.9030 35 2.0000 -10.102498 -274.9029 36 2.0000 -10.101148 -274.8662 37 2.0000 -10.101147 -274.8662 38 2.0000 -10.099960 -274.8339 39 2.0000 -10.099959 -274.8339 40 2.0000 -10.099920 -274.8328 41 2.0000 -10.099920 -274.8328 42 2.0000 -10.097837 -274.7761 43 2.0000 -10.097835 -274.7761 44 2.0000 -10.097537 -274.7680 45 2.0000 -10.097536 -274.7679 46 2.0000 -10.097446 -274.7655 47 2.0000 -10.097445 -274.7654 48 2.0000 -10.094451 -274.6840 49 2.0000 -10.094450 -274.6839 50 2.0000 -10.092283 -274.6250 51 2.0000 -10.092282 -274.6250 52 2.0000 -10.092095 -274.6199 53 2.0000 -10.092094 -274.6199 54 2.0000 -0.838533 -22.8176 55 2.0000 -0.838103 -22.8060 56 2.0000 -0.837490 -22.7893 57 2.0000 -0.835850 -22.7446 58 2.0000 -0.835510 -22.7354 59 2.0000 -0.832613 -22.6565 60 2.0000 -0.831898 -22.6371 61 2.0000 -0.828202 -22.5365 62 2.0000 -0.826824 -22.4990 63 2.0000 -0.822917 -22.3927 64 2.0000 -0.819775 -22.3072 65 2.0000 -0.815781 -22.1985 66 2.0000 -0.812098 -22.0983 67 2.0000 -0.808373 -21.9969 68 2.0000 -0.801811 -21.8184 69 2.0000 -0.798925 -21.7398 70 2.0000 -0.788102 -21.4453 71 2.0000 -0.785146 -21.3649 72 2.0000 -0.774617 -21.0784 73 2.0000 -0.769326 -20.9344 74 2.0000 -0.764129 -20.7930 75 2.0000 -0.755439 -20.5565 76 2.0000 -0.752169 -20.4676 77 2.0000 -0.740562 -20.1517 78 2.0000 -0.739179 -20.1141 79 2.0000 -0.725873 -19.7520 80 2.0000 -0.724189 -19.7062 81 2.0000 -0.710512 -19.3340 82 2.0000 -0.708320 -19.2744 83 2.0000 -0.694223 -18.8908 84 2.0000 -0.692420 -18.8417 85 2.0000 -0.677930 -18.4474 86 2.0000 -0.676360 -18.4047 87 2.0000 -0.664325 -18.0772 88 2.0000 -0.656771 -17.8716 89 2.0000 -0.648247 -17.6397 90 2.0000 -0.638408 -17.3720 91 2.0000 -0.631725 -17.1901 92 2.0000 -0.618917 -16.8416 93 2.0000 -0.612046 -16.6546 94 2.0000 -0.604578 -16.4514 95 2.0000 -0.595957 -16.2168 96 2.0000 -0.591462 -16.0945 97 2.0000 -0.582311 -15.8455 98 2.0000 -0.578675 -15.7466 99 2.0000 -0.569729 -15.5031 100 2.0000 -0.568125 -15.4595 101 2.0000 -0.559996 -15.2383 102 2.0000 -0.558964 -15.2102 103 2.0000 -0.552869 -15.0443 104 2.0000 -0.552032 -15.0215 105 2.0000 -0.548939 -14.9374 106 2.0000 -0.546661 -14.8754 107 2.0000 -0.546005 -14.8576 108 2.0000 -0.403757 -10.9868 109 2.0000 -0.403673 -10.9845 110 2.0000 -0.402893 -10.9633 111 2.0000 -0.402822 -10.9613 112 2.0000 -0.402275 -10.9465 113 2.0000 -0.402183 -10.9440 114 2.0000 -0.399417 -10.8687 115 2.0000 -0.399357 -10.8671 116 2.0000 -0.398813 -10.8523 117 2.0000 -0.398744 -10.8504 118 2.0000 -0.393886 -10.7182 119 2.0000 -0.393865 -10.7176 120 2.0000 -0.392871 -10.6906 121 2.0000 -0.392820 -10.6892 122 2.0000 -0.385972 -10.5028 123 2.0000 -0.385964 -10.5026 124 2.0000 -0.384839 -10.4720 125 2.0000 -0.384832 -10.4718 126 2.0000 -0.376794 -10.2531 127 2.0000 -0.376767 -10.2524 128 2.0000 -0.373464 -10.1625 129 2.0000 -0.373387 -10.1604 130 2.0000 -0.364617 -9.9217 131 2.0000 -0.364501 -9.9186 132 2.0000 -0.360542 -9.8108 133 2.0000 -0.360453 -9.8084 134 2.0000 -0.351214 -9.5570 135 2.0000 -0.351084 -9.5535 136 2.0000 -0.344119 -9.3639 137 2.0000 -0.343926 -9.3587 138 2.0000 -0.335359 -9.1256 139 2.0000 -0.335117 -9.1190 140 2.0000 -0.323471 -8.8021 141 2.0000 -0.323339 -8.7985 142 2.0000 -0.313590 -8.5332 143 2.0000 -0.313462 -8.5297 144 2.0000 -0.303600 -8.2614 145 2.0000 -0.303260 -8.2521 146 2.0000 -0.289807 -7.8860 147 2.0000 -0.289451 -7.8764 148 2.0000 -0.283183 -7.7058 149 2.0000 -0.282997 -7.7007 150 2.0000 -0.264116 -7.1870 151 2.0000 -0.264054 -7.1853 152 2.0000 -0.261386 -7.1127 153 2.0000 -0.260782 -7.0962 154 2.0000 -0.237783 -6.4704 155 2.0000 -0.237506 -6.4629 156 2.0000 -0.235866 -6.4182 157 2.0000 -0.235628 -6.4118 158 2.0000 -0.210137 -5.7181 159 2.0000 -0.209878 -5.7111 160 2.0000 -0.207141 -5.6366 161 2.0000 -0.207123 -5.6361 162 0.0000 -0.180115 -4.9012 163 0.0000 -0.179904 -4.8954 164 0.0000 -0.176690 -4.8080 165 0.0000 -0.176584 -4.8051 166 0.0000 -0.147582 -4.0159 167 0.0000 -0.147147 -4.0041 168 0.0000 -0.145165 -3.9501 169 0.0000 -0.144874 -3.9422 170 0.0000 -0.113507 -3.0887 171 0.0000 -0.113423 -3.0864 172 0.0000 -0.112469 -3.0604 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.015982 1 C : 0.049544 2 C : -0.062503 3 C : -0.001438 4 C : -0.007046 5 C : -0.064911 6 C : 0.112289 7 C : -0.282837 8 C : -0.015982 9 C : 0.049544 10 C : -0.062503 11 C : -0.001438 12 C : -0.007046 13 C : -0.064911 14 C : 0.112289 15 C : -0.282837 16 C : 0.048215 17 C : 0.057236 18 C : 0.013274 19 C : 0.074944 20 C : 0.177596 21 C : 0.162472 22 C : 0.122947 23 C : 0.092394 24 C : 0.053132 25 C : 0.057236 26 C : 0.013274 27 C : 0.055660 28 C : 0.074944 29 C : 0.177596 30 C : 0.162472 31 C : 0.122947 32 C : 0.092394 33 C : 0.053132 34 C : -0.253012 35 C : 0.008182 36 C : 0.066024 37 C : 0.055660 38 C : -0.118178 39 C : -0.137915 40 C : 0.055811 41 C : -0.066178 42 C : -0.087426 43 C : -0.052295 44 C : -0.253012 45 C : 0.008182 46 C : 0.066024 47 C : 0.048215 48 C : -0.118178 49 C : -0.137915 50 C : 0.055811 51 C : -0.066178 52 C : -0.087426 53 C : -0.052295 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.450959 s : 3.450959 pz : 0.984070 p : 2.523985 px : 0.554509 py : 0.985406 dz2 : 0.003266 d : 0.041038 dxz : 0.013947 dyz : 0.000057 dx2y2 : 0.009834 dxy : 0.013935 1 C s : 3.430292 s : 3.430292 pz : 0.986011 p : 2.479158 px : 0.545897 py : 0.947250 dz2 : 0.003266 d : 0.041006 dxz : 0.012413 dyz : 0.001588 dx2y2 : 0.011579 dxy : 0.012160 2 C s : 3.440872 s : 3.440872 pz : 0.988302 p : 2.579523 px : 0.793733 py : 0.797488 dz2 : 0.003283 d : 0.042108 dxz : 0.009196 dyz : 0.005230 dx2y2 : 0.014218 dxy : 0.010180 3 C s : 3.467461 s : 3.467461 pz : 0.986891 p : 2.492222 px : 0.796855 py : 0.708475 dz2 : 0.003235 d : 0.041755 dxz : 0.004529 dyz : 0.009864 dx2y2 : 0.013784 dxy : 0.010344 4 C s : 3.461338 s : 3.461338 pz : 0.984627 p : 2.503091 px : 0.936766 py : 0.581698 dz2 : 0.003226 d : 0.042617 dxz : 0.001010 dyz : 0.013855 dx2y2 : 0.010845 dxy : 0.013680 5 C s : 3.423477 s : 3.423477 pz : 0.987792 p : 2.604015 px : 0.987006 py : 0.629217 dz2 : 0.003142 d : 0.037419 dxz : 0.000076 dyz : 0.012364 dx2y2 : 0.009489 dxy : 0.012347 6 C s : 3.335613 s : 3.335613 pz : 0.990084 p : 2.513451 px : 0.763290 py : 0.760076 dz2 : 0.003179 d : 0.038648 dxz : 0.005240 dyz : 0.007738 dx2y2 : 0.012868 dxy : 0.009623 7 C s : 3.441716 s : 3.441716 pz : 0.979545 p : 2.799961 px : 0.922818 py : 0.897598 dz2 : 0.003256 d : 0.041159 dxz : 0.010324 dyz : 0.003736 dx2y2 : 0.012917 dxy : 0.010927 8 C s : 3.450959 s : 3.450959 pz : 0.984070 p : 2.523985 px : 0.554509 py : 0.985406 dz2 : 0.003266 d : 0.041038 dxz : 0.013947 dyz : 0.000057 dx2y2 : 0.009834 dxy : 0.013935 9 C s : 3.430292 s : 3.430292 pz : 0.986011 p : 2.479158 px : 0.545897 py : 0.947250 dz2 : 0.003266 d : 0.041006 dxz : 0.012413 dyz : 0.001588 dx2y2 : 0.011579 dxy : 0.012160 10 C s : 3.440872 s : 3.440872 pz : 0.988302 p : 2.579523 px : 0.793733 py : 0.797488 dz2 : 0.003283 d : 0.042108 dxz : 0.009196 dyz : 0.005230 dx2y2 : 0.014218 dxy : 0.010180 11 C s : 3.467461 s : 3.467461 pz : 0.986891 p : 2.492221 px : 0.796855 py : 0.708475 dz2 : 0.003235 d : 0.041755 dxz : 0.004529 dyz : 0.009864 dx2y2 : 0.013784 dxy : 0.010344 12 C s : 3.461338 s : 3.461338 pz : 0.984627 p : 2.503091 px : 0.936766 py : 0.581698 dz2 : 0.003226 d : 0.042617 dxz : 0.001010 dyz : 0.013855 dx2y2 : 0.010845 dxy : 0.013680 13 C s : 3.423477 s : 3.423477 pz : 0.987792 p : 2.604015 px : 0.987006 py : 0.629217 dz2 : 0.003142 d : 0.037419 dxz : 0.000076 dyz : 0.012364 dx2y2 : 0.009489 dxy : 0.012347 14 C s : 3.335613 s : 3.335613 pz : 0.990084 p : 2.513451 px : 0.763290 py : 0.760076 dz2 : 0.003179 d : 0.038648 dxz : 0.005240 dyz : 0.007738 dx2y2 : 0.012868 dxy : 0.009623 15 C s : 3.441716 s : 3.441716 pz : 0.979545 p : 2.799961 px : 0.922818 py : 0.897598 dz2 : 0.003256 d : 0.041159 dxz : 0.010324 dyz : 0.003736 dx2y2 : 0.012917 dxy : 0.010927 16 C s : 3.427983 s : 3.427983 pz : 0.986011 p : 2.482817 px : 0.545457 py : 0.951349 dz2 : 0.003267 d : 0.040985 dxz : 0.012405 dyz : 0.001587 dx2y2 : 0.011576 dxy : 0.012150 17 C s : 3.391330 s : 3.391330 pz : 0.988601 p : 2.509653 px : 0.540430 py : 0.980623 dz2 : 0.003288 d : 0.041781 dxz : 0.014156 dyz : 0.000174 dx2y2 : 0.010049 dxy : 0.014114 18 C s : 3.403196 s : 3.403196 pz : 0.983174 p : 2.541986 px : 0.588070 py : 0.970741 dz2 : 0.003269 d : 0.041544 dxz : 0.013449 dyz : 0.000773 dx2y2 : 0.010600 dxy : 0.013453 19 C s : 3.413823 s : 3.413823 pz : 0.982408 p : 2.467429 px : 0.702095 py : 0.782925 dz2 : 0.003307 d : 0.043804 dxz : 0.008510 dyz : 0.006812 dx2y2 : 0.015014 dxy : 0.010161 20 C s : 3.406287 s : 3.406287 pz : 0.984788 p : 2.370374 px : 0.973296 py : 0.412290 dz2 : 0.003312 d : 0.045742 dxz : 0.000582 dyz : 0.015695 dx2y2 : 0.010882 dxy : 0.015272 21 C s : 3.423961 s : 3.423961 pz : 0.983464 p : 2.367707 px : 0.966236 py : 0.418006 dz2 : 0.003329 d : 0.045860 dxz : 0.000577 dyz : 0.015703 dx2y2 : 0.010975 dxy : 0.015277 22 C s : 3.391801 s : 3.391801 pz : 0.982166 p : 2.439914 px : 0.854172 py : 0.603576 dz2 : 0.003319 d : 0.045338 dxz : 0.003916 dyz : 0.012105 dx2y2 : 0.014622 dxy : 0.011376 23 C s : 3.364285 s : 3.364285 pz : 0.983093 p : 2.499395 px : 0.731909 py : 0.784394 dz2 : 0.003303 d : 0.043925 dxz : 0.008545 dyz : 0.006846 dx2y2 : 0.015085 dxy : 0.010146 24 C s : 3.381315 s : 3.381315 pz : 0.988938 p : 2.522457 px : 0.609023 py : 0.924495 dz2 : 0.003308 d : 0.043095 dxz : 0.012507 dyz : 0.002423 dx2y2 : 0.012535 dxy : 0.012322 25 C s : 3.391330 s : 3.391330 pz : 0.988601 p : 2.509653 px : 0.540430 py : 0.980623 dz2 : 0.003288 d : 0.041781 dxz : 0.014156 dyz : 0.000174 dx2y2 : 0.010049 dxy : 0.014114 26 C s : 3.403196 s : 3.403196 pz : 0.983174 p : 2.541986 px : 0.588070 py : 0.970741 dz2 : 0.003269 d : 0.041544 dxz : 0.013449 dyz : 0.000773 dx2y2 : 0.010600 dxy : 0.013453 27 C s : 3.383071 s : 3.383071 pz : 0.988869 p : 2.518145 px : 0.614169 py : 0.915108 dz2 : 0.003308 d : 0.043125 dxz : 0.012520 dyz : 0.002423 dx2y2 : 0.012546 dxy : 0.012328 28 C s : 3.413823 s : 3.413823 pz : 0.982408 p : 2.467429 px : 0.702095 py : 0.782925 dz2 : 0.003307 d : 0.043804 dxz : 0.008510 dyz : 0.006812 dx2y2 : 0.015014 dxy : 0.010161 29 C s : 3.406287 s : 3.406287 pz : 0.984788 p : 2.370374 px : 0.973296 py : 0.412290 dz2 : 0.003312 d : 0.045742 dxz : 0.000582 dyz : 0.015695 dx2y2 : 0.010882 dxy : 0.015272 30 C s : 3.423961 s : 3.423961 pz : 0.983464 p : 2.367707 px : 0.966236 py : 0.418006 dz2 : 0.003329 d : 0.045860 dxz : 0.000577 dyz : 0.015703 dx2y2 : 0.010975 dxy : 0.015277 31 C s : 3.391801 s : 3.391801 pz : 0.982166 p : 2.439914 px : 0.854172 py : 0.603576 dz2 : 0.003319 d : 0.045338 dxz : 0.003916 dyz : 0.012105 dx2y2 : 0.014622 dxy : 0.011376 32 C s : 3.364285 s : 3.364285 pz : 0.983093 p : 2.499395 px : 0.731909 py : 0.784394 dz2 : 0.003303 d : 0.043925 dxz : 0.008545 dyz : 0.006846 dx2y2 : 0.015085 dxy : 0.010146 33 C s : 3.381315 s : 3.381315 pz : 0.988938 p : 2.522457 px : 0.609023 py : 0.924495 dz2 : 0.003308 d : 0.043095 dxz : 0.012507 dyz : 0.002423 dx2y2 : 0.012535 dxy : 0.012322 34 C s : 3.436101 s : 3.436101 pz : 0.979083 p : 2.775695 px : 0.891464 py : 0.905148 dz2 : 0.003256 d : 0.041216 dxz : 0.010343 dyz : 0.003745 dx2y2 : 0.012934 dxy : 0.010937 35 C s : 3.400713 s : 3.400713 pz : 0.983247 p : 2.549572 px : 0.599417 py : 0.966908 dz2 : 0.003269 d : 0.041533 dxz : 0.013444 dyz : 0.000773 dx2y2 : 0.010601 dxy : 0.013445 36 C s : 3.390533 s : 3.390533 pz : 0.988682 p : 2.501667 px : 0.532402 py : 0.980584 dz2 : 0.003288 d : 0.041775 dxz : 0.014153 dyz : 0.000174 dx2y2 : 0.010049 dxy : 0.014110 37 C s : 3.383071 s : 3.383071 pz : 0.988869 p : 2.518145 px : 0.614169 py : 0.915108 dz2 : 0.003308 d : 0.043125 dxz : 0.012520 dyz : 0.002423 dx2y2 : 0.012546 dxy : 0.012328 38 C s : 3.427702 s : 3.427702 pz : 0.987739 p : 2.648286 px : 0.836293 py : 0.824253 dz2 : 0.003285 d : 0.042189 dxz : 0.009223 dyz : 0.005237 dx2y2 : 0.014257 dxy : 0.010188 39 C s : 3.363637 s : 3.363637 pz : 0.988661 p : 2.737857 px : 0.899826 py : 0.849370 dz2 : 0.003119 d : 0.036421 dxz : 0.002937 dyz : 0.009072 dx2y2 : 0.011237 dxy : 0.010056 40 C s : 3.372302 s : 3.372302 pz : 0.983641 p : 2.527897 px : 0.930197 py : 0.614060 dz2 : 0.003255 d : 0.043990 dxz : 0.001638 dyz : 0.013859 dx2y2 : 0.011419 dxy : 0.013818 41 C s : 3.402467 s : 3.402467 pz : 0.989444 p : 2.626296 px : 0.990303 py : 0.646549 dz2 : 0.003145 d : 0.037415 dxz : 0.000077 dyz : 0.012348 dx2y2 : 0.009480 dxy : 0.012365 42 C s : 3.388172 s : 3.388172 pz : 0.988550 p : 2.661326 px : 0.948239 py : 0.724538 dz2 : 0.003173 d : 0.037928 dxz : 0.001695 dyz : 0.010943 dx2y2 : 0.010915 dxy : 0.011202 43 C s : 3.371129 s : 3.371129 pz : 0.986750 p : 2.642831 px : 0.823867 py : 0.832213 dz2 : 0.003176 d : 0.038335 dxz : 0.005217 dyz : 0.007610 dx2y2 : 0.012683 dxy : 0.009650 44 C s : 3.436101 s : 3.436101 pz : 0.979083 p : 2.775695 px : 0.891464 py : 0.905148 dz2 : 0.003256 d : 0.041216 dxz : 0.010343 dyz : 0.003745 dx2y2 : 0.012934 dxy : 0.010937 45 C s : 3.400713 s : 3.400713 pz : 0.983247 p : 2.549572 px : 0.599417 py : 0.966908 dz2 : 0.003269 d : 0.041533 dxz : 0.013444 dyz : 0.000773 dx2y2 : 0.010601 dxy : 0.013445 46 C s : 3.390533 s : 3.390533 pz : 0.988682 p : 2.501667 px : 0.532402 py : 0.980584 dz2 : 0.003288 d : 0.041775 dxz : 0.014153 dyz : 0.000174 dx2y2 : 0.010049 dxy : 0.014110 47 C s : 3.427983 s : 3.427983 pz : 0.986011 p : 2.482817 px : 0.545457 py : 0.951349 dz2 : 0.003267 d : 0.040985 dxz : 0.012405 dyz : 0.001587 dx2y2 : 0.011576 dxy : 0.012150 48 C s : 3.427702 s : 3.427702 pz : 0.987739 p : 2.648286 px : 0.836293 py : 0.824253 dz2 : 0.003285 d : 0.042189 dxz : 0.009223 dyz : 0.005237 dx2y2 : 0.014257 dxy : 0.010188 49 C s : 3.363637 s : 3.363637 pz : 0.988661 p : 2.737857 px : 0.899826 py : 0.849370 dz2 : 0.003119 d : 0.036421 dxz : 0.002937 dyz : 0.009072 dx2y2 : 0.011237 dxy : 0.010056 50 C s : 3.372302 s : 3.372302 pz : 0.983641 p : 2.527897 px : 0.930197 py : 0.614060 dz2 : 0.003255 d : 0.043990 dxz : 0.001638 dyz : 0.013859 dx2y2 : 0.011419 dxy : 0.013818 51 C s : 3.402467 s : 3.402467 pz : 0.989444 p : 2.626296 px : 0.990303 py : 0.646549 dz2 : 0.003145 d : 0.037415 dxz : 0.000077 dyz : 0.012348 dx2y2 : 0.009480 dxy : 0.012365 52 C s : 3.388172 s : 3.388172 pz : 0.988550 p : 2.661326 px : 0.948239 py : 0.724538 dz2 : 0.003173 d : 0.037928 dxz : 0.001695 dyz : 0.010943 dx2y2 : 0.010915 dxy : 0.011202 53 C s : 3.371129 s : 3.371129 pz : 0.986750 p : 2.642831 px : 0.823867 py : 0.832213 dz2 : 0.003176 d : 0.038335 dxz : 0.005217 dyz : 0.007610 dx2y2 : 0.012683 dxy : 0.009650 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.000365 1 C : 0.002348 2 C : 0.006425 3 C : 0.003108 4 C : 0.002234 5 C : 0.007357 6 C : 0.004017 7 C : -0.001188 8 C : 0.000365 9 C : 0.002348 10 C : 0.006425 11 C : 0.003108 12 C : 0.002234 13 C : 0.007357 14 C : 0.004017 15 C : -0.001188 16 C : 0.002254 17 C : -0.000129 18 C : -0.000950 19 C : -0.011262 20 C : -0.009845 21 C : -0.014493 22 C : -0.013226 23 C : -0.010784 24 C : -0.001858 25 C : -0.000129 26 C : -0.000950 27 C : -0.001582 28 C : -0.011262 29 C : -0.009845 30 C : -0.014493 31 C : -0.013226 32 C : -0.010784 33 C : -0.001858 34 C : -0.001033 35 C : -0.001049 36 C : -0.000165 37 C : -0.001582 38 C : 0.006749 39 C : 0.007789 40 C : -0.004316 41 C : 0.008389 42 C : 0.012347 43 C : 0.008500 44 C : -0.001033 45 C : -0.001049 46 C : -0.000165 47 C : 0.002254 48 C : 0.006749 49 C : 0.007789 50 C : -0.004316 51 C : 0.008389 52 C : 0.012347 53 C : 0.008500 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.873450 s : 2.873450 pz : 0.973964 p : 3.050567 px : 1.101611 py : 0.974992 dz2 : 0.005958 d : 0.075619 dxz : 0.025756 dyz : 0.000078 dx2y2 : 0.017782 dxy : 0.026045 1 C s : 2.872889 s : 2.872889 pz : 0.973767 p : 3.049247 px : 1.087994 py : 0.987487 dz2 : 0.005954 d : 0.075516 dxz : 0.022900 dyz : 0.002933 dx2y2 : 0.020872 dxy : 0.022858 2 C s : 2.870343 s : 2.870343 pz : 0.972829 p : 3.045086 px : 1.057073 py : 1.015183 dz2 : 0.006081 d : 0.078146 dxz : 0.017017 dyz : 0.009706 dx2y2 : 0.026379 dxy : 0.018963 3 C s : 2.870687 s : 2.870687 pz : 0.973749 p : 3.048447 px : 1.015017 py : 1.059681 dz2 : 0.006084 d : 0.077759 dxz : 0.008368 dyz : 0.018264 dx2y2 : 0.025651 dxy : 0.019391 4 C s : 2.866910 s : 2.866910 pz : 0.972646 p : 3.050723 px : 0.980311 py : 1.097766 dz2 : 0.006203 d : 0.080133 dxz : 0.001874 dyz : 0.025737 dx2y2 : 0.020804 dxy : 0.025515 5 C s : 2.887515 s : 2.887515 pz : 0.977552 p : 3.038184 px : 0.977246 py : 1.083386 dz2 : 0.005446 d : 0.066944 dxz : 0.000122 dyz : 0.022393 dx2y2 : 0.016369 dxy : 0.022613 6 C s : 2.883843 s : 2.883843 pz : 0.977344 p : 3.041867 px : 1.019658 py : 1.044864 dz2 : 0.005650 d : 0.070273 dxz : 0.009539 dyz : 0.014135 dx2y2 : 0.023922 dxy : 0.017029 7 C s : 2.873323 s : 2.873323 pz : 0.971591 p : 3.051840 px : 1.070898 py : 1.009351 dz2 : 0.006007 d : 0.076026 dxz : 0.018985 dyz : 0.006852 dx2y2 : 0.024317 dxy : 0.019865 8 C s : 2.873450 s : 2.873450 pz : 0.973964 p : 3.050567 px : 1.101611 py : 0.974992 dz2 : 0.005958 d : 0.075619 dxz : 0.025756 dyz : 0.000078 dx2y2 : 0.017782 dxy : 0.026045 9 C s : 2.872889 s : 2.872889 pz : 0.973767 p : 3.049247 px : 1.087994 py : 0.987487 dz2 : 0.005954 d : 0.075516 dxz : 0.022900 dyz : 0.002933 dx2y2 : 0.020872 dxy : 0.022858 10 C s : 2.870343 s : 2.870343 pz : 0.972829 p : 3.045086 px : 1.057073 py : 1.015183 dz2 : 0.006081 d : 0.078146 dxz : 0.017017 dyz : 0.009706 dx2y2 : 0.026379 dxy : 0.018963 11 C s : 2.870687 s : 2.870687 pz : 0.973749 p : 3.048447 px : 1.015017 py : 1.059681 dz2 : 0.006084 d : 0.077759 dxz : 0.008368 dyz : 0.018264 dx2y2 : 0.025651 dxy : 0.019391 12 C s : 2.866910 s : 2.866910 pz : 0.972646 p : 3.050723 px : 0.980311 py : 1.097766 dz2 : 0.006203 d : 0.080133 dxz : 0.001874 dyz : 0.025737 dx2y2 : 0.020804 dxy : 0.025515 13 C s : 2.887515 s : 2.887515 pz : 0.977552 p : 3.038184 px : 0.977246 py : 1.083386 dz2 : 0.005446 d : 0.066944 dxz : 0.000122 dyz : 0.022393 dx2y2 : 0.016369 dxy : 0.022613 14 C s : 2.883843 s : 2.883843 pz : 0.977344 p : 3.041867 px : 1.019658 py : 1.044864 dz2 : 0.005650 d : 0.070273 dxz : 0.009539 dyz : 0.014135 dx2y2 : 0.023922 dxy : 0.017029 15 C s : 2.873323 s : 2.873323 pz : 0.971591 p : 3.051840 px : 1.070898 py : 1.009351 dz2 : 0.006007 d : 0.076026 dxz : 0.018985 dyz : 0.006852 dx2y2 : 0.024317 dxy : 0.019865 16 C s : 2.872893 s : 2.872893 pz : 0.973800 p : 3.049378 px : 1.088018 py : 0.987561 dz2 : 0.005955 d : 0.075475 dxz : 0.022884 dyz : 0.002932 dx2y2 : 0.020861 dxy : 0.022844 17 C s : 2.871118 s : 2.871118 pz : 0.974192 p : 3.051487 px : 1.104642 py : 0.972654 dz2 : 0.006062 d : 0.077524 dxz : 0.026264 dyz : 0.000314 dx2y2 : 0.018550 dxy : 0.026334 18 C s : 2.872341 s : 2.872341 pz : 0.973483 p : 3.051656 px : 1.097518 py : 0.980655 dz2 : 0.006028 d : 0.076953 dxz : 0.024909 dyz : 0.001383 dx2y2 : 0.019531 dxy : 0.025102 19 C s : 2.864488 s : 2.864488 pz : 0.971870 p : 3.063555 px : 1.053216 py : 1.038469 dz2 : 0.006419 d : 0.083219 dxz : 0.015964 dyz : 0.012761 dx2y2 : 0.028914 dxy : 0.019161 20 C s : 2.857516 s : 2.857516 pz : 0.970673 p : 3.063724 px : 0.972645 py : 1.120406 dz2 : 0.006692 d : 0.088605 dxz : 0.001063 dyz : 0.029769 dx2y2 : 0.021439 dxy : 0.029642 21 C s : 2.857711 s : 2.857711 pz : 0.970978 p : 3.068100 px : 0.976269 py : 1.120852 dz2 : 0.006720 d : 0.088681 dxz : 0.001051 dyz : 0.029801 dx2y2 : 0.021403 dxy : 0.029706 22 C s : 2.860476 s : 2.860476 pz : 0.970900 p : 3.065600 px : 1.008638 py : 1.086062 dz2 : 0.006596 d : 0.087149 dxz : 0.007363 dyz : 0.022923 dx2y2 : 0.027568 dxy : 0.022699 23 C s : 2.864522 s : 2.864522 pz : 0.971656 p : 3.062721 px : 1.052793 py : 1.038272 dz2 : 0.006410 d : 0.083541 dxz : 0.016062 dyz : 0.012835 dx2y2 : 0.029125 dxy : 0.019109 24 C s : 2.866915 s : 2.866915 pz : 0.973099 p : 3.053984 px : 1.088787 py : 0.992098 dz2 : 0.006233 d : 0.080959 dxz : 0.023402 dyz : 0.004515 dx2y2 : 0.024104 dxy : 0.022705 25 C s : 2.871118 s : 2.871118 pz : 0.974192 p : 3.051487 px : 1.104642 py : 0.972654 dz2 : 0.006062 d : 0.077524 dxz : 0.026264 dyz : 0.000314 dx2y2 : 0.018550 dxy : 0.026334 26 C s : 2.872341 s : 2.872341 pz : 0.973483 p : 3.051656 px : 1.097518 py : 0.980655 dz2 : 0.006028 d : 0.076953 dxz : 0.024909 dyz : 0.001383 dx2y2 : 0.019531 dxy : 0.025102 27 C s : 2.866927 s : 2.866927 pz : 0.973037 p : 3.053631 px : 1.088707 py : 0.991887 dz2 : 0.006233 d : 0.081024 dxz : 0.023432 dyz : 0.004517 dx2y2 : 0.024126 dxy : 0.022717 28 C s : 2.864488 s : 2.864488 pz : 0.971870 p : 3.063555 px : 1.053216 py : 1.038469 dz2 : 0.006419 d : 0.083219 dxz : 0.015964 dyz : 0.012761 dx2y2 : 0.028914 dxy : 0.019161 29 C s : 2.857516 s : 2.857516 pz : 0.970673 p : 3.063724 px : 0.972645 py : 1.120406 dz2 : 0.006692 d : 0.088605 dxz : 0.001063 dyz : 0.029769 dx2y2 : 0.021439 dxy : 0.029642 30 C s : 2.857711 s : 2.857711 pz : 0.970978 p : 3.068100 px : 0.976269 py : 1.120852 dz2 : 0.006720 d : 0.088681 dxz : 0.001051 dyz : 0.029801 dx2y2 : 0.021403 dxy : 0.029706 31 C s : 2.860476 s : 2.860476 pz : 0.970900 p : 3.065600 px : 1.008638 py : 1.086062 dz2 : 0.006596 d : 0.087149 dxz : 0.007363 dyz : 0.022923 dx2y2 : 0.027568 dxy : 0.022699 32 C s : 2.864522 s : 2.864522 pz : 0.971656 p : 3.062721 px : 1.052793 py : 1.038272 dz2 : 0.006410 d : 0.083541 dxz : 0.016062 dyz : 0.012835 dx2y2 : 0.029125 dxy : 0.019109 33 C s : 2.866915 s : 2.866915 pz : 0.973099 p : 3.053984 px : 1.088787 py : 0.992098 dz2 : 0.006233 d : 0.080959 dxz : 0.023402 dyz : 0.004515 dx2y2 : 0.024104 dxy : 0.022705 34 C s : 2.873302 s : 2.873302 pz : 0.971557 p : 3.051568 px : 1.070865 py : 1.009146 dz2 : 0.006005 d : 0.076163 dxz : 0.019036 dyz : 0.006869 dx2y2 : 0.024348 dxy : 0.019904 35 C s : 2.872342 s : 2.872342 pz : 0.973495 p : 3.051783 px : 1.097527 py : 0.980761 dz2 : 0.006028 d : 0.076925 dxz : 0.024895 dyz : 0.001383 dx2y2 : 0.019534 dxy : 0.025084 36 C s : 2.871115 s : 2.871115 pz : 0.974206 p : 3.051536 px : 1.104643 py : 0.972687 dz2 : 0.006063 d : 0.077514 dxz : 0.026259 dyz : 0.000314 dx2y2 : 0.018551 dxy : 0.026327 37 C s : 2.866927 s : 2.866927 pz : 0.973037 p : 3.053631 px : 1.088707 py : 0.991887 dz2 : 0.006233 d : 0.081024 dxz : 0.023432 dyz : 0.004517 dx2y2 : 0.024126 dxy : 0.022717 38 C s : 2.870217 s : 2.870217 pz : 0.972617 p : 3.044724 px : 1.056924 py : 1.015183 dz2 : 0.006077 d : 0.078310 dxz : 0.017072 dyz : 0.009729 dx2y2 : 0.026474 dxy : 0.018959 39 C s : 2.891949 s : 2.891949 pz : 0.978366 p : 3.035375 px : 1.002129 py : 1.054881 dz2 : 0.005339 d : 0.064887 dxz : 0.005276 dyz : 0.016337 dx2y2 : 0.020321 dxy : 0.017614 40 C s : 2.862882 s : 2.862882 pz : 0.971366 p : 3.057353 px : 0.984788 py : 1.101199 dz2 : 0.006450 d : 0.084081 dxz : 0.003022 dyz : 0.025959 dx2y2 : 0.022636 dxy : 0.026014 41 C s : 2.887741 s : 2.887741 pz : 0.977309 p : 3.036992 px : 0.976035 py : 1.083647 dz2 : 0.005443 d : 0.066879 dxz : 0.000123 dyz : 0.022354 dx2y2 : 0.016385 dxy : 0.022574 42 C s : 2.883922 s : 2.883922 pz : 0.975236 p : 3.035856 px : 0.988997 py : 1.071623 dz2 : 0.005504 d : 0.067874 dxz : 0.003031 dyz : 0.019815 dx2y2 : 0.019659 dxy : 0.019864 43 C s : 2.883371 s : 2.883371 pz : 0.975171 p : 3.038981 px : 1.022629 py : 1.041181 dz2 : 0.005583 d : 0.069149 dxz : 0.009419 dyz : 0.013849 dx2y2 : 0.023565 dxy : 0.016733 44 C s : 2.873302 s : 2.873302 pz : 0.971557 p : 3.051568 px : 1.070865 py : 1.009146 dz2 : 0.006005 d : 0.076163 dxz : 0.019036 dyz : 0.006869 dx2y2 : 0.024348 dxy : 0.019904 45 C s : 2.872342 s : 2.872342 pz : 0.973495 p : 3.051783 px : 1.097527 py : 0.980761 dz2 : 0.006028 d : 0.076925 dxz : 0.024895 dyz : 0.001383 dx2y2 : 0.019534 dxy : 0.025084 46 C s : 2.871115 s : 2.871115 pz : 0.974206 p : 3.051536 px : 1.104643 py : 0.972687 dz2 : 0.006063 d : 0.077514 dxz : 0.026259 dyz : 0.000314 dx2y2 : 0.018551 dxy : 0.026327 47 C s : 2.872893 s : 2.872893 pz : 0.973800 p : 3.049378 px : 1.088018 py : 0.987561 dz2 : 0.005955 d : 0.075475 dxz : 0.022884 dyz : 0.002932 dx2y2 : 0.020861 dxy : 0.022844 48 C s : 2.870217 s : 2.870217 pz : 0.972617 p : 3.044724 px : 1.056924 py : 1.015183 dz2 : 0.006077 d : 0.078310 dxz : 0.017072 dyz : 0.009729 dx2y2 : 0.026474 dxy : 0.018959 49 C s : 2.891949 s : 2.891949 pz : 0.978366 p : 3.035375 px : 1.002129 py : 1.054881 dz2 : 0.005339 d : 0.064887 dxz : 0.005276 dyz : 0.016337 dx2y2 : 0.020321 dxy : 0.017614 50 C s : 2.862882 s : 2.862882 pz : 0.971366 p : 3.057353 px : 0.984788 py : 1.101199 dz2 : 0.006450 d : 0.084081 dxz : 0.003022 dyz : 0.025959 dx2y2 : 0.022636 dxy : 0.026014 51 C s : 2.887741 s : 2.887741 pz : 0.977309 p : 3.036992 px : 0.976035 py : 1.083647 dz2 : 0.005443 d : 0.066879 dxz : 0.000123 dyz : 0.022354 dx2y2 : 0.016385 dxy : 0.022574 52 C s : 2.883922 s : 2.883922 pz : 0.975236 p : 3.035856 px : 0.988997 py : 1.071623 dz2 : 0.005504 d : 0.067874 dxz : 0.003031 dyz : 0.019815 dx2y2 : 0.019659 dxy : 0.019864 53 C s : 2.883371 s : 2.883371 pz : 0.975171 p : 3.038981 px : 1.022629 py : 1.041181 dz2 : 0.005583 d : 0.069149 dxz : 0.009419 dyz : 0.013849 dx2y2 : 0.023565 dxy : 0.016733 ***************************** * 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 6.0160 6.0000 -0.0160 3.3590 3.3590 -0.0000 1 C 5.9505 6.0000 0.0495 3.2742 3.2742 0.0000 2 C 6.0625 6.0000 -0.0625 3.6426 3.6426 -0.0000 3 C 6.0014 6.0000 -0.0014 3.3733 3.3733 0.0000 4 C 6.0070 6.0000 -0.0070 3.3403 3.3403 -0.0000 5 C 6.0649 6.0000 -0.0649 3.5934 3.5934 0.0000 6 C 5.8877 6.0000 0.1123 3.5236 3.5236 -0.0000 7 C 6.2828 6.0000 -0.2828 3.7366 3.7366 -0.0000 8 C 6.0160 6.0000 -0.0160 3.3590 3.3590 -0.0000 9 C 5.9505 6.0000 0.0495 3.2742 3.2742 0.0000 10 C 6.0625 6.0000 -0.0625 3.6426 3.6426 -0.0000 11 C 6.0014 6.0000 -0.0014 3.3733 3.3733 -0.0000 12 C 6.0070 6.0000 -0.0070 3.3403 3.3403 -0.0000 13 C 6.0649 6.0000 -0.0649 3.5934 3.5934 0.0000 14 C 5.8877 6.0000 0.1123 3.5236 3.5236 -0.0000 15 C 6.2828 6.0000 -0.2828 3.7366 3.7366 -0.0000 16 C 5.9518 6.0000 0.0482 3.2618 3.2618 0.0000 17 C 5.9428 6.0000 0.0572 3.3862 3.3862 -0.0000 18 C 5.9867 6.0000 0.0133 3.3787 3.3787 -0.0000 19 C 5.9251 6.0000 0.0749 3.1304 3.1304 0.0000 20 C 5.8224 6.0000 0.1776 3.0473 3.0473 -0.0000 21 C 5.8375 6.0000 0.1625 3.0300 3.0300 -0.0000 22 C 5.8771 6.0000 0.1229 3.1737 3.1737 0.0000 23 C 5.9076 6.0000 0.0924 3.2750 3.2750 -0.0000 24 C 5.9469 6.0000 0.0531 3.4881 3.4881 -0.0000 25 C 5.9428 6.0000 0.0572 3.3862 3.3862 -0.0000 26 C 5.9867 6.0000 0.0133 3.3787 3.3787 -0.0000 27 C 5.9443 6.0000 0.0557 3.4910 3.4910 -0.0000 28 C 5.9251 6.0000 0.0749 3.1304 3.1304 -0.0000 29 C 5.8224 6.0000 0.1776 3.0473 3.0473 -0.0000 30 C 5.8375 6.0000 0.1625 3.0300 3.0300 0.0000 31 C 5.8771 6.0000 0.1229 3.1737 3.1737 0.0000 32 C 5.9076 6.0000 0.0924 3.2750 3.2750 -0.0000 33 C 5.9469 6.0000 0.0531 3.4881 3.4881 -0.0000 34 C 6.2530 6.0000 -0.2530 3.6979 3.6979 0.0000 35 C 5.9918 6.0000 0.0082 3.3826 3.3826 0.0000 36 C 5.9340 6.0000 0.0660 3.3603 3.3603 -0.0000 37 C 5.9443 6.0000 0.0557 3.4910 3.4910 -0.0000 38 C 6.1182 6.0000 -0.1182 3.7940 3.7940 0.0000 39 C 6.1379 6.0000 -0.1379 3.7437 3.7437 0.0000 40 C 5.9442 6.0000 0.0558 3.4630 3.4630 -0.0000 41 C 6.0662 6.0000 -0.0662 3.5564 3.5564 0.0000 42 C 6.0874 6.0000 -0.0874 3.6590 3.6590 -0.0000 43 C 6.0523 6.0000 -0.0523 3.6017 3.6017 -0.0000 44 C 6.2530 6.0000 -0.2530 3.6979 3.6979 -0.0000 45 C 5.9918 6.0000 0.0082 3.3826 3.3826 0.0000 46 C 5.9340 6.0000 0.0660 3.3603 3.3603 -0.0000 47 C 5.9518 6.0000 0.0482 3.2618 3.2618 0.0000 48 C 6.1182 6.0000 -0.1182 3.7940 3.7940 0.0000 49 C 6.1379 6.0000 -0.1379 3.7437 3.7437 0.0000 50 C 5.9442 6.0000 0.0558 3.4630 3.4630 -0.0000 51 C 6.0662 6.0000 -0.0662 3.5564 3.5564 0.0000 52 C 6.0874 6.0000 -0.0874 3.6590 3.6590 -0.0000 53 C 6.0523 6.0000 -0.0523 3.6017 3.6017 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 16-C ) : 0.1035 B( 0-C , 17-C ) : 1.7654 B( 0-C , 18-C ) : -0.3212 B( 0-C , 35-C ) : -0.3184 B( 0-C , 36-C ) : 1.7732 B( 1-C , 17-C ) : -0.2849 B( 1-C , 33-C ) : 1.6679 B( 1-C , 34-C ) : -0.3325 B( 1-C , 35-C ) : 1.8032 B( 2-C , 32-C ) : 1.6702 B( 2-C , 33-C ) : -0.1027 B( 2-C , 34-C ) : 1.9493 B( 2-C , 53-C ) : -0.3153 B( 3-C , 31-C ) : 1.5835 B( 3-C , 32-C ) : -0.2011 B( 3-C , 52-C ) : -0.3942 B( 3-C , 53-C ) : 1.9642 B( 4-C , 5-C ) : 0.1289 B( 4-C , 30-C ) : 1.5655 B( 4-C , 31-C ) : -0.1967 B( 4-C , 51-C ) : -0.4536 B( 4-C , 52-C ) : 2.0012 B( 5-C , 29-C ) : 1.7143 B( 5-C , 30-C ) : -0.2201 B( 5-C , 49-C ) : 0.1146 B( 5-C , 50-C ) : -0.4123 B( 5-C , 51-C ) : 1.9611 B( 6-C , 28-C ) : 1.6506 B( 6-C , 48-C ) : -0.3339 B( 6-C , 49-C ) : 1.8977 B( 6-C , 50-C ) : -0.1010 B( 7-C , 26-C ) : 0.1286 B( 7-C , 27-C ) : 1.8104 B( 7-C , 28-C ) : -0.2575 B( 7-C , 47-C ) : -0.3430 B( 7-C , 48-C ) : 1.9688 B( 8-C , 25-C ) : 1.7654 B( 8-C , 26-C ) : -0.3212 B( 8-C , 45-C ) : -0.3184 B( 8-C , 46-C ) : 1.7732 B( 8-C , 47-C ) : 0.1035 B( 9-C , 24-C ) : 1.6679 B( 9-C , 25-C ) : -0.2849 B( 9-C , 44-C ) : -0.3325 B( 9-C , 45-C ) : 1.8032 B( 10-C , 23-C ) : 1.6702 B( 10-C , 24-C ) : -0.1027 B( 10-C , 43-C ) : -0.3153 B( 10-C , 44-C ) : 1.9493 B( 11-C , 22-C ) : 1.5835 B( 11-C , 23-C ) : -0.2011 B( 11-C , 42-C ) : -0.3942 B( 11-C , 43-C ) : 1.9642 B( 12-C , 13-C ) : 0.1289 B( 12-C , 21-C ) : 1.5655 B( 12-C , 22-C ) : -0.1967 B( 12-C , 41-C ) : -0.4536 B( 12-C , 42-C ) : 2.0012 B( 13-C , 20-C ) : 1.7143 B( 13-C , 21-C ) : -0.2201 B( 13-C , 39-C ) : 0.1146 B( 13-C , 40-C ) : -0.4123 B( 13-C , 41-C ) : 1.9611 B( 14-C , 19-C ) : 1.6506 B( 14-C , 38-C ) : -0.3339 B( 14-C , 39-C ) : 1.8977 B( 14-C , 40-C ) : -0.1010 B( 15-C , 16-C ) : -0.3430 B( 15-C , 18-C ) : 0.1286 B( 15-C , 19-C ) : -0.2575 B( 15-C , 37-C ) : 1.8104 B( 15-C , 38-C ) : 1.9688 B( 16-C , 18-C ) : 1.8175 B( 16-C , 36-C ) : -0.2941 B( 16-C , 37-C ) : 1.6552 B( 17-C , 18-C ) : 0.1066 B( 17-C , 33-C ) : 0.1023 B( 17-C , 35-C ) : 1.7636 B( 17-C , 36-C ) : -0.3094 B( 18-C , 36-C ) : 1.7472 B( 18-C , 37-C ) : -0.3145 B( 19-C , 38-C ) : 1.7556 B( 19-C , 39-C ) : -0.3739 B( 20-C , 39-C ) : -0.3439 B( 20-C , 40-C ) : 1.6747 B( 20-C , 41-C ) : -0.2616 B( 21-C , 22-C ) : 0.1054 B( 21-C , 41-C ) : 1.7220 B( 21-C , 42-C ) : -0.3511 B( 22-C , 23-C ) : 0.1004 B( 22-C , 42-C ) : 1.7819 B( 22-C , 43-C ) : -0.3449 B( 23-C , 43-C ) : 1.7321 B( 23-C , 44-C ) : -0.2976 B( 24-C , 25-C ) : 0.1023 B( 24-C , 44-C ) : 1.8166 B( 24-C , 45-C ) : -0.3245 B( 25-C , 26-C ) : 0.1066 B( 25-C , 45-C ) : 1.7636 B( 25-C , 46-C ) : -0.3094 B( 26-C , 27-C ) : -0.3145 B( 26-C , 46-C ) : 1.7472 B( 26-C , 47-C ) : 1.8175 B( 27-C , 47-C ) : 1.6552 B( 28-C , 48-C ) : 1.7556 B( 28-C , 49-C ) : -0.3739 B( 29-C , 49-C ) : -0.3439 B( 29-C , 50-C ) : 1.6747 B( 29-C , 51-C ) : -0.2616 B( 30-C , 31-C ) : 0.1054 B( 30-C , 51-C ) : 1.7220 B( 30-C , 52-C ) : -0.3511 B( 31-C , 32-C ) : 0.1004 B( 31-C , 52-C ) : 1.7819 B( 31-C , 53-C ) : -0.3449 B( 32-C , 34-C ) : -0.2976 B( 32-C , 53-C ) : 1.7321 B( 33-C , 34-C ) : 1.8166 B( 33-C , 35-C ) : -0.3245 B( 34-C , 35-C ) : 0.1271 B( 34-C , 53-C ) : 0.1419 B( 35-C , 36-C ) : 0.1093 B( 38-C , 39-C ) : 0.1631 B( 39-C , 40-C ) : 1.9269 B( 40-C , 41-C ) : 0.1276 B( 41-C , 42-C ) : 0.1368 B( 42-C , 43-C ) : 0.1508 B( 43-C , 44-C ) : 0.1419 B( 44-C , 45-C ) : 0.1271 B( 45-C , 46-C ) : 0.1093 B( 46-C , 47-C ) : -0.2941 B( 48-C , 49-C ) : 0.1631 B( 49-C , 50-C ) : 1.9269 B( 50-C , 51-C ) : 0.1276 B( 51-C , 52-C ) : 0.1368 B( 52-C , 53-C ) : 0.1508 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 6 sec Total time .... 66.057 sec Sum of individual times .... 64.797 sec ( 98.1%) SCF preparation .... 10.626 sec ( 16.1%) Fock matrix formation .... 18.605 sec ( 28.2%) Startup .... 0.883 sec ( 4.7% of F) Split-RI-J .... 5.699 sec ( 30.6% of F) XC integration .... 6.205 sec ( 33.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.437 sec ( 7.0% of XC) Density eval. .... 0.849 sec ( 13.7% of XC) XC-Functional eval. .... 0.439 sec ( 7.1% of XC) XC-Potential eval. .... 0.715 sec ( 11.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 3.459 sec ( 5.2%) Total Energy calculation .... 2.811 sec ( 4.3%) Population analysis .... 0.477 sec ( 0.7%) Orbital Transformation .... 1.204 sec ( 1.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.156 sec ( 6.3%) SOSCF solution .... 23.459 sec ( 35.5%) Finished LeanSCF after 66.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 61.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.020609721 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002813856 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.729431633708 ------------------------- -------------------- ************************************************************ * 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 ( 0.6 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000000044 0.000021193 0.000000000 2 C : 0.000006120 0.000018908 0.000000000 3 C : 0.000011451 0.000015212 0.000000000 4 C : 0.000016171 0.000010210 0.000000000 5 C : 0.000019218 0.000003711 0.000000000 6 C : 0.000023134 -0.000003152 0.000000000 7 C : 0.000021386 -0.000018521 0.000000000 8 C : 0.000011915 -0.000018623 0.000000000 9 C : 0.000000044 -0.000021193 0.000000000 10 C : -0.000006120 -0.000018908 0.000000000 11 C : -0.000011451 -0.000015212 0.000000000 12 C : -0.000016171 -0.000010210 0.000000000 13 C : -0.000019218 -0.000003711 0.000000000 14 C : -0.000023134 0.000003152 0.000000000 15 C : -0.000021386 0.000018521 0.000000000 16 C : -0.000011915 0.000018623 0.000000000 17 C : -0.000006325 0.000018702 0.000000000 18 C : 0.000002070 0.000020439 0.000000000 19 C : -0.000004612 0.000021078 0.000000000 20 C : -0.000017135 0.000019353 0.000000000 21 C : -0.000026585 0.000007050 0.000000000 22 C : -0.000021048 -0.000003921 0.000000000 23 C : -0.000019386 -0.000010207 0.000000000 24 C : -0.000015059 -0.000016637 0.000000000 25 C : -0.000007982 -0.000017742 0.000000000 26 C : -0.000002070 -0.000020439 0.000000000 27 C : 0.000004612 -0.000021078 0.000000000 28 C : 0.000008194 -0.000017549 0.000000000 29 C : 0.000017135 -0.000019353 0.000000000 30 C : 0.000026585 -0.000007050 0.000000000 31 C : 0.000021048 0.000003921 0.000000000 32 C : 0.000019386 0.000010207 0.000000000 33 C : 0.000015059 0.000016637 0.000000000 34 C : 0.000007982 0.000017742 0.000000000 35 C : 0.000011732 0.000018755 0.000000000 36 C : 0.000004575 0.000021155 0.000000000 37 C : -0.000002192 0.000020380 0.000000000 38 C : -0.000008194 0.000017549 0.000000000 39 C : -0.000012732 0.000015577 0.000000000 40 C : -0.000027069 0.000012984 0.000000000 41 C : -0.000029453 0.000008127 0.000000000 42 C : -0.000021184 -0.000003006 0.000000000 43 C : -0.000019258 -0.000007097 0.000000000 44 C : -0.000016772 -0.000013687 0.000000000 45 C : -0.000011732 -0.000018755 0.000000000 46 C : -0.000004575 -0.000021155 0.000000000 47 C : 0.000002192 -0.000020380 0.000000000 48 C : 0.000006325 -0.000018702 0.000000000 49 C : 0.000012732 -0.000015577 0.000000000 50 C : 0.000027069 -0.000012984 0.000000000 51 C : 0.000029453 -0.000008127 0.000000000 52 C : 0.000021184 0.000003006 0.000000000 53 C : 0.000019258 0.000007097 0.000000000 54 C : 0.000016772 0.000013687 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 ... 0.0001652423 RMS gradient ... 0.0000129827 MAX gradient ... 0.0000294532 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001338644 0.001390261 0.000000000 2 C : 0.021399309 -0.009908279 0.000000000 3 C : 0.064078036 -0.059977455 -0.000000000 4 C : 0.090431852 -0.146874192 0.000000000 5 C : 0.046968299 -0.189467422 -0.000000000 6 C : -0.002807619 -0.104954762 -0.000000000 7 C : -0.056119493 -0.078670529 0.000000000 8 C : -0.043097969 -0.034872533 -0.000000000 9 C : -0.001338644 -0.001390261 0.000000000 10 C : -0.021399309 0.009908279 -0.000000000 11 C : -0.064078036 0.059977455 0.000000000 12 C : -0.090431852 0.146874192 0.000000000 13 C : -0.046968299 0.189467422 -0.000000000 14 C : 0.002807619 0.104954762 0.000000000 15 C : 0.056119493 0.078670529 0.000000000 16 C : 0.043097969 0.034872533 -0.000000000 17 C : -0.024630940 -0.011102025 -0.000000000 18 C : 0.017114411 -0.003695420 -0.000000000 19 C : 0.027722090 0.011022320 0.000000000 20 C : 0.030696258 0.026584956 -0.000000000 21 C : 0.029636714 0.123038279 0.000000000 22 C : 0.024871360 -0.118666190 -0.000000000 23 C : 0.049965353 -0.088261546 -0.000000000 24 C : 0.037788413 -0.036060936 -0.000000000 25 C : -0.018915838 0.012328532 0.000000000 26 C : -0.017114411 0.003695420 0.000000000 27 C : -0.027722090 -0.011022320 0.000000000 28 C : 0.015100742 0.010595581 0.000000000 29 C : -0.030696258 -0.026584956 -0.000000000 30 C : -0.029636714 -0.123038279 0.000000000 31 C : -0.024871360 0.118666190 0.000000000 32 C : -0.049965353 0.088261546 -0.000000000 33 C : -0.037788413 0.036060936 0.000000000 34 C : 0.018915838 -0.012328532 0.000000000 35 C : -0.047656165 0.037681881 0.000000000 36 C : -0.024817934 0.010334035 -0.000000000 37 C : -0.019851904 -0.003995968 -0.000000000 38 C : -0.015100742 -0.010595581 0.000000000 39 C : -0.057984774 -0.055002525 0.000000000 40 C : -0.030997227 -0.036981868 -0.000000000 41 C : -0.050337892 -0.159612594 0.000000000 42 C : 0.002047205 -0.106510492 0.000000000 43 C : 0.021550298 -0.064365655 -0.000000000 44 C : 0.042522661 -0.062311292 0.000000000 45 C : 0.047656165 -0.037681881 0.000000000 46 C : 0.024817934 -0.010334035 -0.000000000 47 C : 0.019851904 0.003995968 0.000000000 48 C : 0.024630940 0.011102025 -0.000000000 49 C : 0.057984774 0.055002525 0.000000000 50 C : 0.030997227 0.036981868 -0.000000000 51 C : 0.050337892 0.159612594 -0.000000000 52 C : -0.002047205 0.106510492 0.000000000 53 C : -0.021550298 0.064365655 -0.000000000 54 C : -0.042522661 0.062311292 -0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000030197 Norm of the Cartesian gradient ... 0.6494717547 RMS gradient ... 0.0510273202 MAX gradient ... 0.1894674219 ------- TIMINGS ------- Total SCF gradient time .... 1.534 sec Densities .... 0.030 sec ( 2.0%) One electron gradient .... 0.076 sec ( 5.0%) RI-J Coulomb gradient .... 0.623 sec ( 40.6%) XC gradient .... 0.682 sec ( 44.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.8 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.729431634 Eh Current gradient norm .... 0.649471755 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 .... 0.938066680 Lowest eigenvalues of augmented Hessian: -0.146860549 0.009999997 0.009999998 0.009999999 0.009999999 Length of the computed step .... 0.369328506 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009000 iter: 5 x= -0.386360 g= 0.149501 f(x)= 0.004400 The output lambda is .... -0.387466 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0226133508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0231446588 RMS(Int)= 0.0226125971 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0306446800 0.0001000000 NO MAX gradient 0.1286188614 0.0003000000 NO RMS step 0.0226133508 0.0020000000 NO MAX step 0.0931615606 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0493 Max(Angles) 0.55 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0486 0.000347 -0.0007 11.0479 2. B(C 6,C 0) 19.9098 -0.000568 -0.0006 19.9092 3. B(C 6,C 3) 11.9852 -0.001104 -0.0005 11.9847 4. B(C 13,C 3) 20.7586 -0.000334 -0.0005 20.7581 5. B(C 13,C 6) 22.3463 -0.000662 -0.0006 22.3458 6. B(C 13,C 0) 13.8859 -0.000295 0.0005 13.8864 7. B(C 17,C 0) 1.2814 0.008126 -0.0026 1.2788 8. B(C 18,C 16) 1.2878 0.019348 -0.0074 1.2804 9. B(C 19,C 14) 1.2732 -0.009256 0.0041 1.2773 10. B(C 20,C 13) 1.2791 -0.001852 0.0011 1.2801 11. B(C 21,C 12) 1.1991 -0.124271 0.0406 1.2397 12. B(C 22,C 11) 1.2149 -0.098670 0.0339 1.2488 13. B(C 23,C 10) 1.2387 -0.054355 0.0202 1.2590 14. B(C 24,C 6) 14.2414 -0.000160 -0.0000 14.2414 15. B(C 24,C 3) 20.2559 -0.000666 -0.0005 20.2554 16. B(C 24,C 0) 20.5723 -0.000436 -0.0001 20.5722 17. B(C 24,C 13) 13.2342 -0.000498 -0.0007 13.2335 18. B(C 24,C 9) 1.2726 -0.005786 0.0028 1.2754 19. B(C 25,C 8) 1.2814 0.008623 -0.0028 1.2786 20. B(C 27,C 7) 1.2539 -0.025644 0.0102 1.2641 21. B(C 28,C 6) 1.2732 -0.009437 0.0042 1.2774 22. B(C 29,C 5) 1.2791 -0.000578 0.0014 1.2805 23. B(C 30,C 4) 1.1991 -0.123481 0.0406 1.2398 24. B(C 31,C 3) 1.2149 -0.098189 0.0338 1.2487 25. B(C 32,C 2) 1.2387 -0.054959 0.0203 1.2591 26. B(C 33,C 1) 1.2726 -0.006090 0.0031 1.2757 27. B(C 34,C 33) 1.2539 -0.028450 0.0113 1.2652 28. B(C 34,C 2) 1.3058 0.032329 -0.0131 1.2928 29. B(C 35,C 17) 1.2680 -0.009334 0.0043 1.2723 30. B(C 35,C 1) 1.2878 0.017321 -0.0063 1.2815 31. B(C 36,C 18) 1.2680 -0.010360 0.0044 1.2724 32. B(C 36,C 0) 1.2814 0.009823 -0.0035 1.2779 33. B(C 37,C 16) 1.2726 -0.007487 0.0034 1.2760 34. B(C 37,C 15) 1.2539 -0.025639 0.0100 1.2639 35. B(C 38,C 19) 1.2387 -0.049620 0.0182 1.2570 36. B(C 38,C 15) 1.3058 0.029810 -0.0122 1.2936 37. B(C 39,C 14) 1.3395 0.087464 -0.0401 1.2994 38. B(C 40,C 39) 1.3123 0.039584 -0.0167 1.2956 39. B(C 40,C 20) 1.1991 -0.128619 0.0416 1.2407 40. B(C 41,C 21) 1.2791 -0.002940 0.0020 1.2811 41. B(C 41,C 13) 1.3571 0.103715 -0.0493 1.3079 42. B(C 42,C 22) 1.2763 0.002911 -0.0003 1.2760 43. B(C 42,C 12) 1.3414 0.071038 -0.0321 1.3093 44. B(C 43,C 23) 1.2732 -0.002137 0.0017 1.2749 45. B(C 43,C 11) 1.3395 0.073653 -0.0331 1.3063 46. B(C 44,C 24) 1.2539 -0.027989 0.0112 1.2651 47. B(C 44,C 10) 1.3058 0.032938 -0.0132 1.2927 48. B(C 45,C 25) 1.2680 -0.008881 0.0040 1.2720 49. B(C 45,C 9) 1.2878 0.017675 -0.0066 1.2812 50. B(C 46,C 26) 1.2680 -0.010223 0.0046 1.2726 51. B(C 46,C 8) 1.2814 0.009997 -0.0034 1.2780 52. B(C 47,C 27) 1.2726 -0.007463 0.0036 1.2761 53. B(C 47,C 26) 1.2878 0.019409 -0.0073 1.2806 54. B(C 48,C 28) 1.2387 -0.049721 0.0183 1.2571 55. B(C 48,C 7) 1.3058 0.029705 -0.0121 1.2938 56. B(C 49,C 6) 1.3395 0.088094 -0.0398 1.2997 57. B(C 50,C 49) 1.3123 0.040458 -0.0164 1.2959 58. B(C 50,C 29) 1.1991 -0.127492 0.0419 1.2410 59. B(C 51,C 30) 1.2791 -0.002057 0.0020 1.2811 60. B(C 51,C 5) 1.3571 0.104659 -0.0492 1.3079 61. B(C 52,C 31) 1.2763 0.003550 -0.0003 1.2760 62. B(C 52,C 4) 1.3414 0.071778 -0.0321 1.3093 63. B(C 53,C 32) 1.2732 -0.002842 0.0018 1.2749 64. B(C 53,C 3) 1.3395 0.072877 -0.0331 1.3064 65. A(C 17,C 0,C 36) 172.94 -0.001788 -0.07 172.86 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 175.55 0.001616 -0.07 175.48 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000000 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 180.42 0.005050 -0.34 180.07 70. L(C 31,C 3,C 53,C 52, 1) 179.31 0.003414 -0.55 178.76 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000000 0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 176.23 0.006204 -0.20 176.03 74. A(C 29,C 5,C 51) 174.11 0.006290 -0.12 173.99 75. A(C 28,C 6,C 49) 171.38 -0.006634 0.01 171.38 76. A(C 27,C 7,C 48) 167.86 -0.003807 0.20 168.06 77. A(C 25,C 8,C 46) 172.94 0.001365 -0.02 172.92 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000000 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 175.55 0.000520 -0.22 175.33 80. L(C 23,C 10,C 44,C 24, 1) 180.42 0.005697 -0.36 180.05 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000000 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 179.31 0.007882 -0.28 179.02 84. L(C 21,C 12,C 42,C 41, 1) 176.23 0.004279 -0.17 176.06 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000000 0.00 180.00 86. A(C 20,C 13,C 41) 174.11 -0.000263 -0.33 173.77 87. A(C 19,C 14,C 39) 171.38 -0.000826 0.13 171.51 88. A(C 37,C 15,C 38) 167.86 -0.001324 0.21 168.07 89. L(C 18,C 16,C 37,C 36, 1) 175.55 0.004384 -0.23 175.33 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000000 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 175.38 -0.000820 -0.03 175.34 93. A(C 16,C 18,C 36) 170.73 -0.002422 0.15 170.88 94. A(C 14,C 19,C 38) 170.08 -0.000717 0.16 170.24 95. A(C 13,C 20,C 40) 172.34 -0.004363 0.08 172.41 96. A(C 12,C 21,C 41) 172.34 -0.002031 0.13 172.47 97. A(C 11,C 22,C 42) 170.29 -0.003149 0.43 170.72 98. A(C 10,C 23,C 43) 170.08 -0.004467 0.41 170.48 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000000 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 176.68 -0.001351 -0.23 176.44 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000000 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 175.38 0.001029 -0.06 175.32 103. A(C 46,C 26,C 47) 170.73 -0.001456 0.20 170.93 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 176.68 0.003418 -0.19 176.48 106. A(C 6,C 28,C 48) 170.08 -0.005454 0.08 170.16 107. A(C 5,C 29,C 50) 172.34 -0.000272 0.23 172.57 108. A(C 4,C 30,C 51) 172.34 0.001590 0.18 172.51 109. A(C 3,C 31,C 52) 170.29 -0.005375 0.24 170.53 110. A(C 2,C 32,C 53) 170.08 -0.006614 0.34 170.42 111. L(C 1,C 33,C 34,C 2, 1) 176.68 0.001350 -0.04 176.63 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000000 -0.00 180.00 113. A(C 2,C 34,C 33) 167.86 -0.005433 0.39 168.25 114. A(C 1,C 35,C 17) 170.73 -0.004384 0.27 171.01 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 175.38 0.000224 -0.10 175.27 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000000 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 176.68 0.004764 -0.21 176.47 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000000 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 180.42 0.009717 -0.50 179.92 121. A(C 14,C 39,C 40) 170.29 -0.001526 0.11 170.40 122. A(C 20,C 40,C 39) 168.73 -0.007543 0.39 169.12 123. A(C 13,C 41,C 21) 174.11 0.001007 -0.22 173.89 124. A(C 12,C 42,C 22) 173.19 0.002655 0.02 173.21 125. A(C 11,C 43,C 23) 171.38 0.000810 0.15 171.53 126. A(C 10,C 44,C 24) 167.86 -0.006356 0.28 168.13 127. A(C 9,C 45,C 25) 170.73 -0.003917 0.18 170.91 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 175.38 0.002292 -0.05 175.33 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000000 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 175.55 0.004191 -0.20 175.36 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 180.42 0.006078 -0.55 179.87 134. A(C 6,C 49,C 50) 170.29 -0.003524 0.11 170.39 135. A(C 29,C 50,C 49) 168.73 -0.006125 0.48 169.21 136. A(C 5,C 51,C 30) 174.11 0.006168 -0.08 174.02 137. A(C 4,C 52,C 31) 173.19 0.002554 -0.09 173.09 138. A(C 3,C 53,C 32) 171.38 -0.002606 -0.02 171.36 139. D(C 18,C 16,C 15,C 38) 0.00 -0.000000 -0.00 -0.00 140. D(C 16,C 18,C 0,C 17) 0.00 -0.000000 -0.00 -0.00 141. D(C 14,C 19,C 15,C 37) 0.00 -0.000000 0.00 0.00 142. D(C 38,C 19,C 14,C 39) 0.00 0.000000 0.00 0.00 143. D(C 40,C 20,C 13,C 41) 0.00 0.000000 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) 0.00 -0.000000 -0.00 -0.00 145. D(C 7,C 27,C 26,C 46) 0.00 -0.000000 -0.00 -0.00 146. D(C 6,C 28,C 7,C 27) 0.00 0.000000 -0.00 -0.00 147. D(C 48,C 28,C 6,C 49) 0.00 0.000000 0.00 0.00 148. D(C 50,C 29,C 5,C 51) 0.00 0.000000 -0.00 -0.00 149. D(C 33,C 34,C 32,C 53) 0.00 -0.000000 0.00 0.00 150. D(C 2,C 34,C 1,C 35) 0.00 -0.000000 0.00 0.00 151. D(C 17,C 35,C 33,C 34) 0.00 -0.000000 0.00 0.00 152. D(C 1,C 35,C 0,C 36) 0.00 -0.000000 0.00 0.00 153. D(C 15,C 37,C 18,C 36) 0.00 -0.000000 -0.00 -0.00 154. D(C 40,C 39,C 14,C 19) 0.00 0.000000 0.00 0.00 155. D(C 20,C 40,C 39,C 14) 0.00 0.000000 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) 0.00 0.000000 0.00 0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000000 0.00 0.00 159. D(C 12,C 42,C 22,C 11) 0.00 0.000000 -0.00 -0.00 160. D(C 22,C 42,C 21,C 41) 0.00 0.000000 0.00 0.00 161. D(C 11,C 43,C 23,C 10) 0.00 -0.000000 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.00 -0.000000 0.00 0.00 163. D(C 24,C 44,C 23,C 43) 0.00 -0.000000 0.00 0.00 164. D(C 10,C 44,C 9,C 45) 0.00 -0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) 0.00 -0.000000 -0.00 -0.00 166. D(C 9,C 45,C 8,C 46) 0.00 -0.000000 0.00 0.00 167. D(C 26,C 47,C 7,C 48) 0.00 -0.000000 0.00 0.00 168. D(C 50,C 49,C 6,C 28) 0.00 0.000000 -0.00 -0.00 169. D(C 49,C 50,C 29,C 5) 0.00 0.000000 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) 0.00 0.000000 0.00 0.00 171. D(C 5,C 51,C 30,C 4) 0.00 0.000000 0.00 0.00 172. D(C 30,C 51,C 5,C 29) 0.00 0.000000 -0.00 -0.00 173. D(C 4,C 52,C 31,C 3) 0.00 0.000000 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.00 0.000000 -0.00 -0.00 175. D(C 3,C 53,C 32,C 2) 0.00 -0.000000 0.00 0.00 176. D(C 32,C 53,C 31,C 52) 0.00 0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.224 %) Internal coordinates : 0.000 s ( 0.763 %) B/P matrices and projection : 0.005 s (37.053 %) Hessian update/contruction : 0.001 s ( 9.424 %) Making the step : 0.005 s (37.641 %) Converting the step to Cartesian: 0.000 s ( 2.743 %) Storing new data : 0.000 s ( 0.322 %) Checking convergence : 0.000 s ( 0.637 %) Final printing : 0.002 s (11.110 %) Total time : 0.014 s Time for energy+gradient : 134.772 s Time for complete geometry iter : 147.794 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.536445 10.661161 -0.000000 C 3.220879 10.006925 -0.000000 C 6.579679 8.210452 -0.000000 C 9.207535 5.454437 -0.000000 C 10.804905 1.997852 -0.000000 C 11.210250 -1.791766 0.000000 C 9.511730 -6.526351 0.000000 C 6.618579 -9.013917 0.000000 C 0.533562 -10.668058 -0.000000 C -3.224082 -10.022201 -0.000000 C -6.573374 -8.211058 -0.000000 C -9.186127 -5.439874 -0.000000 C -10.798839 -1.989302 -0.000000 C -11.225917 1.797286 0.000000 C -9.515121 6.524462 0.000000 C -6.620556 9.010184 0.000000 C -4.294940 10.028230 0.000000 C 0.739596 10.577053 -0.000000 C -3.071851 10.407049 -0.000000 C -8.647148 7.461499 0.000000 C -11.086460 3.069800 0.000000 C -11.090754 -0.784420 0.000000 C -9.877758 -4.400131 -0.000000 C -7.573437 -7.446263 -0.000000 C -4.406305 -9.543731 -0.000000 C -0.742483 -10.587794 -0.000000 C 3.068961 -10.409988 0.000000 C 5.476499 -9.555728 0.000000 C 8.645420 -7.465095 0.000000 C 11.070680 -3.064657 0.000000 C 11.088202 0.790892 -0.000000 C 9.897683 4.413758 -0.000000 C 7.585447 7.453006 -0.000000 C 4.404162 9.530310 -0.000000 C 5.547972 8.989494 -0.000000 C 1.998143 10.390572 -0.000000 C -1.812098 10.586166 -0.000000 C -5.478954 9.552649 0.000000 C -7.648985 8.225452 0.000000 C -10.247791 5.451325 0.000000 C -10.789623 4.274502 0.000000 C -11.226532 0.489435 0.000000 C -10.403859 -3.237609 -0.000000 C -8.444174 -6.515058 -0.000000 C -5.547256 -8.997254 -0.000000 C -2.001262 -10.404608 -0.000000 C 1.809234 -10.590465 0.000000 C 4.292143 -10.030889 0.000000 C 7.647472 -8.229541 0.000000 C 10.240088 -5.449898 0.000000 C 10.777004 -4.270439 0.000000 C 11.215983 -0.483841 0.000000 C 10.418303 3.248788 -0.000000 C 8.462019 6.527197 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.013734 20.146675 -0.000000 1 C 6.0000 0 12.011 6.086578 18.910347 -0.000000 2 C 6.0000 0 12.011 12.433791 15.515505 -0.000000 3 C 6.0000 0 12.011 17.399720 10.307392 -0.000000 4 C 6.0000 0 12.011 20.418312 3.775393 -0.000000 5 C 6.0000 0 12.011 21.184303 -3.385946 0.000000 6 C 6.0000 0 12.011 17.974565 -12.333015 0.000000 7 C 6.0000 0 12.011 12.507301 -17.033835 0.000000 8 C 6.0000 0 12.011 1.008285 -20.159707 -0.000000 9 C 6.0000 0 12.011 -6.092632 -18.939216 -0.000000 10 C 6.0000 0 12.011 -12.421876 -15.516651 -0.000000 11 C 6.0000 0 12.011 -17.359264 -10.279872 -0.000000 12 C 6.0000 0 12.011 -20.406849 -3.759237 -0.000000 13 C 6.0000 0 12.011 -21.213908 3.396378 0.000000 14 C 6.0000 0 12.011 -17.980973 12.329446 0.000000 15 C 6.0000 0 12.011 -12.511037 17.026780 0.000000 16 C 6.0000 0 12.011 -8.116260 18.950608 0.000000 17 C 6.0000 0 12.011 1.397634 19.987733 -0.000000 18 C 6.0000 0 12.011 -5.804956 19.666472 -0.000000 19 C 6.0000 0 12.011 -16.340741 14.100190 0.000000 20 C 6.0000 0 12.011 -20.950374 5.801082 0.000000 21 C 6.0000 0 12.011 -20.958488 -1.482338 0.000000 22 C 6.0000 0 12.011 -18.666258 -8.315042 -0.000000 23 C 6.0000 0 12.011 -14.311721 -14.071397 -0.000000 24 C 6.0000 0 12.011 -8.326709 -18.035039 -0.000000 25 C 6.0000 0 12.011 -1.403090 -20.008030 -0.000000 26 C 6.0000 0 12.011 5.799496 -19.672026 0.000000 27 C 6.0000 0 12.011 10.349084 -18.057709 0.000000 28 C 6.0000 0 12.011 16.337477 -14.106985 0.000000 29 C 6.0000 0 12.011 20.920553 -5.791363 0.000000 30 C 6.0000 0 12.011 20.953666 1.494570 -0.000000 31 C 6.0000 0 12.011 18.703910 8.340794 -0.000000 32 C 6.0000 0 12.011 14.334418 14.084140 -0.000000 33 C 6.0000 0 12.011 8.322660 18.009676 -0.000000 34 C 6.0000 0 12.011 10.484147 16.987682 -0.000000 35 C 6.0000 0 12.011 3.775944 19.635335 -0.000000 36 C 6.0000 0 12.011 -3.424370 20.004954 -0.000000 37 C 6.0000 0 12.011 -10.353722 18.051891 0.000000 38 C 6.0000 0 12.011 -14.454487 15.543852 0.000000 39 C 6.0000 0 12.011 -19.365519 10.301511 0.000000 40 C 6.0000 0 12.011 -20.389433 8.077638 0.000000 41 C 6.0000 0 12.011 -21.215071 0.924898 0.000000 42 C 6.0000 0 12.011 -19.660445 -6.118194 -0.000000 43 C 6.0000 0 12.011 -15.957176 -12.311675 -0.000000 44 C 6.0000 0 12.011 -10.482794 -17.002345 -0.000000 45 C 6.0000 0 12.011 -3.781837 -19.661859 -0.000000 46 C 6.0000 0 12.011 3.418956 -20.013079 0.000000 47 C 6.0000 0 12.011 8.110975 -18.955633 0.000000 48 C 6.0000 0 12.011 14.451627 -15.551579 0.000000 49 C 6.0000 0 12.011 19.350963 -10.298814 0.000000 50 C 6.0000 0 12.011 20.365586 -8.069960 0.000000 51 C 6.0000 0 12.011 21.195136 -0.914327 0.000000 52 C 6.0000 0 12.011 19.687739 6.139320 -0.000000 53 C 6.0000 0 12.011 15.990899 12.334614 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813857136412 0.00000000 0.00000000 C 2 1 0 3.809048980129 161.73712987 0.00000000 C 3 2 1 3.808050481978 161.77673821 0.00000000 C 4 3 2 3.807829956433 161.16639025 0.00000000 C 5 4 3 3.811234330480 161.30248022 0.00000000 C 6 5 4 5.030036214075 154.15942489 0.00000000 C 7 6 5 3.815535988979 150.42466301 0.00000000 C 8 7 6 6.305839508287 154.51835079 0.00000000 C 9 8 7 3.812743554837 155.03971290 0.00000000 C 10 9 8 3.807623327420 161.35010337 0.00000000 C 11 10 9 3.808666592476 161.71695136 0.00000000 C 12 11 10 3.808843077958 161.73577229 0.00000000 C 13 12 11 3.810596656608 161.38478036 0.00000000 C 14 13 12 5.027226922646 153.66946682 0.00000000 C 15 14 13 3.815406219886 150.55000910 0.00000000 C 16 15 14 2.538681850073 162.98707021 0.00000000 C 1 2 3 1.278809806098 6.10637263 180.00000000 C 17 16 15 1.280410762836 173.56739953 0.00000000 C 15 14 13 1.277269457064 157.08671537 0.00000000 C 14 13 12 1.280133078207 167.31083109 0.00000000 C 13 12 11 1.239740647442 168.56877228 0.00000000 C 12 11 10 1.248767411550 170.31716769 0.00000000 C 11 10 9 1.258983078173 170.99563403 0.00000000 C 10 9 8 1.275376257019 167.71839607 0.00000000 C 9 8 7 1.278566668714 161.19310755 0.00000000 C 9 8 7 2.548499542423 9.39576989 180.00000000 C 8 7 6 1.264082139190 164.69066036 0.00000000 C 7 6 5 1.277393143949 157.03329750 0.00000000 C 6 5 4 1.280520684518 167.63736671 0.00000000 C 5 4 3 1.239761605522 168.40655784 0.00000000 C 4 3 2 1.248725590662 169.91477534 0.00000000 C 3 2 1 1.259084687557 171.15690545 0.00000000 C 2 1 18 1.275665086597 167.93839611 180.00000000 C 34 2 18 1.265220508500 176.63336904 0.00000000 C 18 1 19 1.272288256194 175.34281187 0.00000000 C 19 17 16 1.272422228950 170.88334930 0.00000000 C 16 15 14 1.263931568669 164.76160593 0.00000000 C 20 15 14 1.256961877168 170.23777448 0.00000000 C 15 14 13 1.299395453523 14.42727947 180.00000000 C 21 14 22 1.240732947380 172.41226342 0.00000000 C 22 13 23 1.281070193707 172.46508189 0.00000000 C 23 12 24 1.276025117872 170.71757421 0.00000000 C 24 11 25 1.274882647224 170.48490447 0.00000000 C 25 10 26 1.265072170010 176.44131155 0.00000000 C 26 9 8 1.272038193904 175.31924791 0.00000000 C 27 9 26 1.272589739654 2.34119253 179.99999915 C 28 8 7 1.276118173834 176.48052629 0.00000000 C 29 7 6 1.257091864598 170.15476369 0.00000000 C 7 6 5 1.299714080736 14.34806920 180.00000000 C 30 6 31 1.241029708395 172.56911390 0.00000000 C 31 5 32 1.281121823736 172.51492273 0.00000000 C 32 4 33 1.276009573915 170.52849384 0.00000000 C 33 3 35 1.274951659541 170.41862826 180.00000121 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.207145501719 0.00000000 0.00000000 C 2 1 0 7.198059403136 161.73712987 0.00000000 C 3 2 1 7.196172515086 161.77673821 0.00000000 C 4 3 2 7.195755782200 161.16639025 0.00000000 C 5 4 3 7.202189116805 161.30248022 0.00000000 C 6 5 4 9.505390888308 154.15942489 0.00000000 C 7 6 5 7.210318073291 150.42466301 0.00000000 C 8 7 6 11.916309715122 154.51835079 0.00000000 C 9 8 7 7.205041137515 155.03971290 0.00000000 C 10 9 8 7.195365309954 161.35010337 0.00000000 C 11 10 9 7.197336795195 161.71695136 0.00000000 C 12 11 10 7.197670304422 161.73577229 0.00000000 C 13 12 11 7.200984087826 161.38478036 0.00000000 C 14 13 12 9.500082096876 153.66946682 0.00000000 C 15 14 13 7.210072845244 150.55000910 0.00000000 C 16 15 14 4.797413437794 162.98707021 0.00000000 C 1 2 3 2.416600310898 6.10637263 180.00000000 C 17 16 15 2.419625680685 173.56739953 0.00000000 C 15 14 13 2.413689473073 157.08671537 0.00000000 C 14 13 12 2.419100932785 167.31083109 0.00000000 C 13 12 11 2.342770300756 168.56877228 0.00000000 C 12 11 10 2.359828412796 170.31716769 0.00000000 C 11 10 9 2.379133224987 170.99563403 0.00000000 C 10 9 8 2.410111843471 167.71839607 0.00000000 C 9 8 7 2.416140847829 161.19310755 0.00000000 C 9 8 7 4.815966187604 9.39576989 180.00000000 C 8 7 6 2.388769053850 164.69066036 0.00000000 C 7 6 5 2.413923207413 157.03329750 0.00000000 C 6 5 4 2.419833402561 167.63736671 0.00000000 C 5 4 3 2.342809905788 168.40655784 0.00000000 C 4 3 2 2.359749382770 169.91477534 0.00000000 C 3 2 1 2.379325238897 171.15690545 0.00000000 C 2 1 18 2.410657652273 167.93839611 180.00000000 C 34 2 18 2.390920260086 176.63336904 0.00000000 C 18 1 19 2.404276367611 175.34281187 0.00000000 C 19 17 16 2.404529539428 170.88334930 0.00000000 C 16 15 14 2.388484516803 164.76160593 0.00000000 C 20 15 14 2.375313708626 170.23777448 0.00000000 C 15 14 13 2.455501546820 14.42727947 180.00000000 C 21 14 22 2.344645475881 172.41226342 0.00000000 C 22 13 23 2.420871824435 172.46508189 0.00000000 C 23 12 24 2.411338012782 170.71757421 0.00000000 C 24 11 25 2.409179056142 170.48490447 0.00000000 C 25 10 26 2.390639940965 176.44131155 0.00000000 C 26 9 8 2.403803818366 175.31924791 0.00000000 C 27 9 26 2.404846088784 2.34119253 179.99999915 C 28 8 7 2.411513863065 176.48052629 0.00000000 C 29 7 6 2.375559349270 170.15476369 0.00000000 C 7 6 5 2.456103664992 14.34806920 180.00000000 C 30 6 31 2.345206272928 172.56911390 0.00000000 C 31 5 32 2.420969391051 172.51492273 0.00000000 C 32 4 33 2.411308638961 170.52849384 0.00000000 C 33 3 35 2.409309470520 170.41862826 180.00000121 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29064 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71497 la=0 lb=0: 8270 shell pairs la=1 lb=0: 11562 shell pairs la=1 lb=1: 4050 shell pairs la=2 lb=0: 2806 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.12 MB left = 7453.88 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3315.623717177200 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.363e-07 Time for diagonalization ... 0.140 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.160 sec Total time needed ... 0.316 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327357 Total number of batches ... 5136 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 (C54.en.tmp) **** Finished Guess after 12.2 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.7698839969216351 0.00e+00 9.70e-03 2.50e-02 2.50e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.028) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.7790062210733595 -9.12e-03 9.31e-03 2.44e-02 1.77e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.7849792435627023 -5.97e-03 1.01e-02 1.97e-02 1.25e-02 0.700 1.4 4 -2055.7889572023623259 -3.98e-03 2.34e-02 4.69e-02 8.76e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2055.7985697725198406 -9.61e-03 2.63e-03 4.83e-03 2.03e-03 2.2 *** Restarting incremental Fock matrix formation *** 6 -2055.7986593861251094 -8.96e-05 1.64e-03 2.89e-03 2.19e-04 1.1 7 -2055.7986410088878984 1.84e-05 9.31e-04 1.81e-03 3.93e-04 1.1 8 -2055.7986705447056011 -2.95e-05 4.79e-04 8.38e-04 1.56e-04 1.5 9 -2055.7986625430430649 8.00e-06 4.36e-04 7.65e-04 3.71e-04 1.3 10 -2055.7986719542468563 -9.41e-06 5.39e-05 9.84e-05 1.67e-05 1.3 11 -2055.7986719110622289 4.32e-08 3.13e-05 6.32e-05 2.08e-05 1.8 12 -2055.7986720172530113 -1.06e-07 1.29e-05 3.57e-05 6.48e-06 1.4 13 -2055.7986720083590626 8.89e-09 9.40e-06 2.27e-05 9.49e-06 1.8 14 -2055.7986720232147491 -1.49e-08 5.49e-06 1.20e-05 2.03e-06 1.5 15 -2055.7986720213730223 1.84e-09 3.49e-06 7.98e-06 3.35e-06 3.3 16 -2055.7986720238432099 -2.47e-09 3.61e-06 7.02e-06 6.03e-07 1.6 17 -2055.7986720234321183 4.11e-10 2.22e-06 4.03e-06 1.56e-06 1.7 18 -2055.7986720239205169 -4.88e-10 9.20e-07 1.85e-06 2.01e-07 1.7 19 -2055.7986720238914131 2.91e-11 5.84e-07 1.12e-06 4.98e-07 1.8 20 -2055.7986720239232454 -3.18e-11 2.55e-07 4.33e-07 6.76e-08 1.9 21 -2055.7986720239332499 -1.00e-11 1.77e-07 3.33e-07 1.62e-07 1.9 22 -2055.7986720239250644 8.19e-12 1.54e-07 2.61e-07 3.87e-08 2.0 23 -2055.7986720239277929 -2.73e-12 1.30e-07 2.36e-07 5.80e-08 2.0 24 -2055.7986720239186980 9.09e-12 8.56e-08 1.82e-07 2.19e-08 2.8 25 -2055.7986720239205169 -1.82e-12 5.53e-08 9.09e-08 1.28e-08 2.5 *** Restarting incremental Fock matrix formation *** 26 -2055.7986720239277929 -7.28e-12 7.66e-08 1.83e-07 9.70e-09 2.3 27 -2055.7986720239396163 -1.18e-11 4.01e-08 9.82e-08 1.11e-08 2.2 28 -2055.7986720239296119 1.00e-11 2.22e-08 5.63e-08 4.14e-09 2.3 29 -2055.7986720239196075 1.00e-11 7.86e-09 1.45e-08 2.80e-09 2.3 30 -2055.7986720239250644 -5.46e-12 0.00e+00 0.00e+00 9.97e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 31 -2055.7986720239250644 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 31 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.79867202392506 Eh -55941.12586 eV Components: Nuclear Repulsion : 3315.62371717719998 Eh 90222.70818 eV Electronic Energy : -5371.42238920112504 Eh -146163.83404 eV One Electron Energy: -9349.47943150352148 Eh -254412.26940 eV Two Electron Energy: 3978.05704230239644 Eh 108248.43537 eV Virial components: Potential Energy : -4102.95031242280038 Eh -111646.95402 eV Kinetic Energy : 2047.15164039887554 Eh 55705.82816 eV Virial Ratio : 2.00422393312464 DFT components: N(Alpha) : 162.000004058624 electrons N(Beta) : 162.000004058624 electrons N(Total) : 324.000008117247 electrons E(X) : -280.237053300282 Eh E(C) : -10.568574136522 Eh E(XC) : -290.805627436804 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.0312e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9678e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 7 sec Finished LeanSCF after 68.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020620090 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002813164 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.816478950547 ------------------------- -------------------- ************************************************************ * 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 : 0.000000064 0.000021239 -0.000000000 2 C : 0.000006253 0.000018622 -0.000000000 3 C : 0.000011327 0.000015147 -0.000000000 4 C : 0.000016343 0.000010696 -0.000000000 5 C : 0.000019328 0.000004568 -0.000000000 6 C : 0.000023295 -0.000001899 0.000000000 7 C : 0.000021940 -0.000017849 0.000000000 8 C : 0.000011677 -0.000019218 0.000000000 9 C : 0.000000010 -0.000021187 -0.000000000 10 C : -0.000006388 -0.000019021 -0.000000000 11 C : -0.000011478 -0.000015098 -0.000000000 12 C : -0.000015834 -0.000010322 -0.000000000 13 C : -0.000019202 -0.000004700 -0.000000000 14 C : -0.000023796 0.000001885 0.000000000 15 C : -0.000021758 0.000017836 0.000000000 16 C : -0.000011665 0.000019154 0.000000000 17 C : -0.000006502 0.000018962 -0.000000000 18 C : 0.000002351 0.000020328 -0.000000000 19 C : -0.000004629 0.000021202 -0.000000000 20 C : -0.000017407 0.000018930 0.000000000 21 C : -0.000026601 0.000005913 0.000000000 22 C : -0.000021090 -0.000003708 0.000000000 23 C : -0.000019011 -0.000009924 -0.000000000 24 C : -0.000015012 -0.000016070 -0.000000000 25 C : -0.000008253 -0.000017829 -0.000000000 26 C : -0.000002290 -0.000020446 -0.000000000 27 C : 0.000004629 -0.000021058 0.000000000 28 C : 0.000008375 -0.000017807 0.000000000 29 C : 0.000017585 -0.000019032 0.000000000 30 C : 0.000026195 -0.000005790 0.000000000 31 C : 0.000020945 0.000003506 -0.000000000 32 C : 0.000019525 0.000010127 0.000000000 33 C : 0.000015044 0.000016346 -0.000000000 34 C : 0.000008005 0.000017454 -0.000000000 35 C : 0.000011312 0.000018680 -0.000000000 36 C : 0.000004648 0.000020889 -0.000000000 37 C : -0.000002308 0.000020500 -0.000000000 38 C : -0.000008409 0.000017821 0.000000000 39 C : -0.000012475 0.000016283 0.000000000 40 C : -0.000026504 0.000013937 0.000000000 41 C : -0.000028697 0.000009201 0.000000000 42 C : -0.000021777 -0.000002196 0.000000000 43 C : -0.000019217 -0.000007407 -0.000000000 44 C : -0.000016459 -0.000013652 -0.000000000 45 C : -0.000011586 -0.000018860 -0.000000000 46 C : -0.000004656 -0.000021178 -0.000000000 47 C : 0.000002349 -0.000020366 0.000000000 48 C : 0.000006469 -0.000018868 0.000000000 49 C : 0.000012569 -0.000016409 0.000000000 50 C : 0.000026532 -0.000013822 0.000000000 51 C : 0.000028499 -0.000009028 0.000000000 52 C : 0.000021394 0.000002046 0.000000000 53 C : 0.000019591 0.000007424 -0.000000000 54 C : 0.000016747 0.000014044 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 ... 0.0001652294 RMS gradient ... 0.0000129816 MAX gradient ... 0.0000286967 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000180678 0.001128303 -0.000000000 2 C : 0.007891060 -0.004916309 -0.000000000 3 C : 0.027915366 -0.031357274 0.000000000 4 C : 0.039489581 -0.070160498 -0.000000000 5 C : 0.019870323 -0.085850803 0.000000000 6 C : -0.001788731 -0.047646693 0.000000000 7 C : -0.024348207 -0.035429899 0.000000000 8 C : -0.021461973 -0.021703274 -0.000000000 9 C : -0.000731576 -0.001078188 -0.000000000 10 C : -0.007880285 0.004935779 0.000000000 11 C : -0.027685762 0.031561661 -0.000000000 12 C : -0.039281530 0.070155827 0.000000000 13 C : -0.020470577 0.085763639 0.000000000 14 C : 0.001600516 0.048063249 0.000000000 15 C : 0.024444923 0.035072914 0.000000000 16 C : 0.021480621 0.021701354 0.000000000 17 C : -0.009464063 -0.005535253 -0.000000000 18 C : 0.007853209 -0.002722311 -0.000000000 19 C : 0.012610102 0.006957125 0.000000000 20 C : 0.012904326 0.013371161 0.000000000 21 C : 0.012113261 0.048780601 0.000000000 22 C : 0.009265509 -0.050296329 -0.000000000 23 C : 0.019053285 -0.038971152 0.000000000 24 C : 0.013563697 -0.016245858 0.000000000 25 C : -0.009975475 0.007822132 -0.000000000 26 C : -0.007955079 0.002747166 0.000000000 27 C : -0.012560856 -0.006991062 -0.000000000 28 C : 0.008504255 0.007158402 0.000000000 29 C : -0.012847915 -0.013382912 -0.000000000 30 C : -0.011947524 -0.048794206 0.000000000 31 C : -0.008904509 0.050386384 -0.000000000 32 C : -0.018973049 0.039017691 0.000000000 33 C : -0.013599696 0.016095484 -0.000000000 34 C : 0.010142515 -0.007884330 0.000000000 35 C : -0.023243385 0.022770030 -0.000000000 36 C : -0.011018967 0.006718218 0.000000000 37 C : -0.009498675 -0.002891680 0.000000000 38 C : -0.008477655 -0.007175014 0.000000000 39 C : -0.026033458 -0.029963888 -0.000000000 40 C : -0.012802248 -0.014092099 -0.000000000 41 C : -0.023023883 -0.065645430 -0.000000000 42 C : 0.000559881 -0.047444994 -0.000000000 43 C : 0.010819931 -0.034345725 -0.000000000 44 C : 0.021918947 -0.034754382 -0.000000000 45 C : 0.023193780 -0.022934037 -0.000000000 46 C : 0.011025056 -0.006650678 -0.000000000 47 C : 0.009436235 0.002893709 0.000000000 48 C : 0.009464175 0.005515816 0.000000000 49 C : 0.026043060 0.029967007 0.000000000 50 C : 0.012782544 0.014039352 0.000000000 51 C : 0.022866053 0.065597143 -0.000000000 52 C : -0.000384440 0.047524073 0.000000000 53 C : -0.010624901 0.034462028 -0.000000000 54 C : -0.022008468 0.034658033 0.000000000 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0002577729 Norm of the Cartesian gradient ... 0.2932259294 RMS gradient ... 0.0230380048 MAX gradient ... 0.0858508031 ------- TIMINGS ------- Total SCF gradient time .... 1.279 sec Densities .... 0.031 sec ( 2.4%) One electron gradient .... 0.077 sec ( 6.0%) RI-J Coulomb gradient .... 0.376 sec ( 29.4%) XC gradient .... 0.678 sec ( 53.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.8 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.816478951 Eh Current gradient norm .... 0.293225929 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 .... 0.969651868 Lowest eigenvalues of augmented Hessian: -0.044279326 0.009999997 0.009999998 0.009999999 0.009999999 Length of the computed step .... 0.252141819 The final length of the internal step .... 0.252141819 Converting the step to Cartesian space: Initial RMS(Int)= 0.0190059047 Transforming coordinates: Iter 0: RMS(Cart)= 0.0318932461 RMS(Int)= 0.0190023510 done Storing new coordinates .... done The predicted energy change is .... -0.023547203 Previously predicted energy change .... -0.077548997 Actually observed energy change .... -0.087047317 Ratio of predicted to observed change .... 1.122481533 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0870473168 0.0000050000 NO RMS gradient 0.0136802898 0.0001000000 NO MAX gradient 0.0501880325 0.0003000000 NO RMS step 0.0190059047 0.0020000000 NO MAX step 0.0777105555 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0411 Max(Angles) 1.20 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0479 0.000423 -0.0026 11.0452 2. B(C 6,C 0) 19.9092 0.000322 -0.0059 19.9033 3. B(C 6,C 3) 11.9846 0.000148 -0.0060 11.9786 4. B(C 13,C 3) 20.7581 0.000213 -0.0034 20.7548 5. B(C 13,C 6) 22.3458 0.000351 -0.0079 22.3378 6. B(C 13,C 0) 13.8864 -0.000374 0.0033 13.8898 7. B(C 17,C 0) 1.2788 0.003235 -0.0021 1.2768 8. B(C 18,C 16) 1.2804 0.008395 -0.0057 1.2747 9. B(C 19,C 14) 1.2773 -0.003667 0.0025 1.2798 10. B(C 20,C 13) 1.2801 0.001033 -0.0011 1.2790 11. B(C 21,C 12) 1.2397 -0.050188 0.0277 1.2674 12. B(C 22,C 11) 1.2488 -0.041484 0.0242 1.2729 13. B(C 23,C 10) 1.2590 -0.023320 0.0146 1.2736 14. B(C 24,C 6) 14.2414 0.000137 -0.0034 14.2379 15. B(C 24,C 3) 20.2554 0.000235 -0.0055 20.2499 16. B(C 24,C 0) 20.5722 0.000046 -0.0025 20.5697 17. B(C 24,C 13) 13.2335 0.000385 -0.0073 13.2262 18. B(C 24,C 9) 1.2754 -0.001660 0.0011 1.2765 19. B(C 25,C 8) 1.2786 0.003250 -0.0019 1.2767 20. B(C 27,C 7) 1.2641 -0.013279 0.0092 1.2733 21. B(C 28,C 6) 1.2774 -0.003916 0.0028 1.2802 22. B(C 29,C 5) 1.2805 0.000998 -0.0007 1.2798 23. B(C 30,C 4) 1.2398 -0.050036 0.0277 1.2674 24. B(C 31,C 3) 1.2487 -0.041373 0.0241 1.2729 25. B(C 32,C 2) 1.2591 -0.023362 0.0145 1.2736 26. B(C 33,C 1) 1.2757 -0.001651 0.0010 1.2766 27. B(C 34,C 33) 1.2652 -0.014193 0.0097 1.2749 28. B(C 34,C 2) 1.2928 0.017807 -0.0141 1.2787 29. B(C 35,C 17) 1.2723 -0.004942 0.0036 1.2759 30. B(C 35,C 1) 1.2815 0.007362 -0.0050 1.2765 31. B(C 36,C 18) 1.2724 -0.005542 0.0041 1.2765 32. B(C 36,C 0) 1.2779 0.004253 -0.0028 1.2751 33. B(C 37,C 16) 1.2760 -0.002290 0.0015 1.2774 34. B(C 37,C 15) 1.2639 -0.013022 0.0090 1.2729 35. B(C 38,C 19) 1.2570 -0.021934 0.0138 1.2708 36. B(C 38,C 15) 1.2936 0.016945 -0.0135 1.2802 37. B(C 39,C 14) 1.2994 0.039074 -0.0311 1.2683 38. B(C 40,C 39) 1.2956 0.020341 -0.0160 1.2796 39. B(C 40,C 20) 1.2407 -0.049455 0.0267 1.2674 40. B(C 41,C 21) 1.2811 0.001042 -0.0011 1.2800 41. B(C 41,C 13) 1.3079 0.048609 -0.0411 1.2667 42. B(C 42,C 22) 1.2760 0.001794 -0.0011 1.2749 43. B(C 42,C 12) 1.3093 0.037978 -0.0326 1.2767 44. B(C 43,C 23) 1.2749 -0.002570 0.0024 1.2773 45. B(C 43,C 11) 1.3063 0.038640 -0.0328 1.2736 46. B(C 44,C 24) 1.2651 -0.014181 0.0098 1.2749 47. B(C 44,C 10) 1.2927 0.017848 -0.0139 1.2788 48. B(C 45,C 25) 1.2720 -0.005002 0.0038 1.2759 49. B(C 45,C 9) 1.2812 0.007329 -0.0048 1.2764 50. B(C 46,C 26) 1.2726 -0.005758 0.0044 1.2770 51. B(C 46,C 8) 1.2780 0.003981 -0.0024 1.2756 52. B(C 47,C 27) 1.2761 -0.002537 0.0017 1.2779 53. B(C 47,C 26) 1.2806 0.008138 -0.0054 1.2752 54. B(C 48,C 28) 1.2571 -0.022188 0.0140 1.2711 55. B(C 48,C 7) 1.2938 0.016699 -0.0132 1.2806 56. B(C 49,C 6) 1.2997 0.039024 -0.0308 1.2689 57. B(C 50,C 49) 1.2959 0.020306 -0.0156 1.2803 58. B(C 50,C 29) 1.2410 -0.049436 0.0269 1.2680 59. B(C 51,C 30) 1.2811 0.001185 -0.0010 1.2801 60. B(C 51,C 5) 1.3079 0.048800 -0.0411 1.2668 61. B(C 52,C 31) 1.2760 0.001881 -0.0010 1.2750 62. B(C 52,C 4) 1.3093 0.038095 -0.0325 1.2768 63. B(C 53,C 32) 1.2750 -0.002648 0.0023 1.2772 64. B(C 53,C 3) 1.3064 0.038587 -0.0330 1.2733 65. A(C 17,C 0,C 36) 172.86 0.000418 -0.17 172.70 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 175.48 0.001191 -0.19 175.29 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000000 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 180.07 0.004859 -0.74 179.33 70. L(C 31,C 3,C 53,C 52, 1) 178.75 0.006699 -1.13 177.62 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 176.04 0.003200 -0.32 175.71 74. A(C 29,C 5,C 51) 173.99 0.001936 -0.10 173.90 75. A(C 28,C 6,C 49) 171.38 -0.000941 -0.14 171.24 76. A(C 27,C 7,C 48) 168.06 -0.003387 0.49 168.55 77. A(C 25,C 8,C 46) 172.92 -0.000129 0.09 173.01 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000000 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 175.33 0.002700 -0.52 174.81 80. L(C 23,C 10,C 44,C 24, 1) 180.05 0.005409 -0.80 179.25 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000000 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 179.02 0.004651 -0.55 178.47 84. L(C 21,C 12,C 42,C 41, 1) 176.06 0.002761 -0.34 175.72 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 173.77 0.003344 -0.73 173.05 87. A(C 19,C 14,C 39) 171.51 -0.002176 0.41 171.92 88. A(C 37,C 15,C 38) 168.07 -0.003055 0.56 168.63 89. L(C 18,C 16,C 37,C 36, 1) 175.33 0.003332 -0.44 174.88 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000000 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 175.34 0.000426 -0.14 175.21 93. A(C 16,C 18,C 36) 170.88 -0.002267 0.34 171.23 94. A(C 14,C 19,C 38) 170.24 -0.001402 0.26 170.50 95. A(C 13,C 20,C 40) 172.41 -0.000642 -0.07 172.35 96. A(C 12,C 21,C 41) 172.47 -0.000786 0.07 172.54 97. A(C 11,C 22,C 42) 170.72 -0.004496 0.74 171.46 98. A(C 10,C 23,C 43) 170.48 -0.004672 0.71 171.20 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000000 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 176.44 0.003006 -0.65 175.79 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000000 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 175.32 0.000653 -0.08 175.24 103. A(C 46,C 26,C 47) 170.93 -0.003088 0.54 171.48 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000000 0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 176.48 0.002786 -0.38 176.10 106. A(C 6,C 28,C 48) 170.15 -0.000835 -0.08 170.07 107. A(C 5,C 29,C 50) 172.57 -0.001617 0.31 172.88 108. A(C 4,C 30,C 51) 172.51 -0.000907 0.27 172.79 109. A(C 3,C 31,C 52) 170.53 -0.002961 0.37 170.90 110. A(C 2,C 32,C 53) 170.42 -0.004439 0.56 170.98 111. L(C 1,C 33,C 34,C 2, 1) 176.63 0.000964 -0.16 176.48 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000000 -0.00 180.00 113. A(C 2,C 34,C 33) 168.25 -0.005706 0.84 169.09 114. A(C 1,C 35,C 17) 171.01 -0.003906 0.54 171.55 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 175.27 0.001335 -0.25 175.03 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000000 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 176.47 0.003364 -0.42 176.05 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000000 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 179.92 0.007417 -1.00 178.92 121. A(C 14,C 39,C 40) 170.40 -0.002638 0.47 170.87 122. A(C 20,C 40,C 39) 169.12 -0.005006 0.64 169.76 123. A(C 13,C 41,C 21) 173.89 0.002113 -0.41 173.48 124. A(C 12,C 42,C 22) 173.21 -0.000697 0.26 173.47 125. A(C 11,C 43,C 23) 171.53 -0.002588 0.56 172.09 126. A(C 10,C 44,C 24) 168.13 -0.004360 0.56 168.70 127. A(C 9,C 45,C 25) 170.91 -0.002990 0.41 171.32 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 175.33 0.000620 -0.01 175.31 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000000 -0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 175.36 0.002585 -0.32 175.04 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 179.87 0.007536 -1.20 178.66 134. A(C 6,C 49,C 50) 170.39 -0.002370 0.30 170.69 135. A(C 29,C 50,C 49) 169.21 -0.005478 0.79 170.00 136. A(C 5,C 51,C 30) 174.02 0.001382 0.02 174.04 137. A(C 4,C 52,C 31) 173.09 0.000338 0.07 173.16 138. A(C 3,C 53,C 32) 171.36 -0.001486 0.17 171.53 139. D(C 18,C 16,C 15,C 38) -0.00 -0.000000 -0.00 -0.00 140. D(C 16,C 18,C 0,C 17) -0.00 -0.000000 -0.00 -0.00 141. D(C 14,C 19,C 15,C 37) 0.00 -0.000000 0.00 0.00 142. D(C 38,C 19,C 14,C 39) 0.00 0.000000 -0.00 -0.00 143. D(C 40,C 20,C 13,C 41) -0.00 0.000000 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) -0.00 -0.000000 -0.00 -0.00 145. D(C 7,C 27,C 26,C 46) -0.00 -0.000000 -0.00 -0.00 146. D(C 6,C 28,C 7,C 27) -0.00 0.000000 0.00 0.00 147. D(C 48,C 28,C 6,C 49) 0.00 0.000000 0.00 0.00 148. D(C 50,C 29,C 5,C 51) -0.00 0.000000 -0.00 -0.00 149. D(C 33,C 34,C 32,C 53) 0.00 0.000000 0.00 0.00 150. D(C 2,C 34,C 1,C 35) 0.00 -0.000000 0.00 0.00 151. D(C 17,C 35,C 33,C 34) 0.00 0.000000 0.00 0.00 152. D(C 1,C 35,C 0,C 36) 0.00 -0.000000 0.00 0.00 153. D(C 15,C 37,C 18,C 36) -0.00 0.000000 -0.00 -0.00 154. D(C 40,C 39,C 14,C 19) 0.00 0.000000 0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 0.000000 0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) 0.00 0.000000 -0.00 -0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000000 0.00 0.00 159. D(C 12,C 42,C 22,C 11) -0.00 0.000000 -0.00 -0.00 160. D(C 22,C 42,C 21,C 41) 0.00 0.000000 0.00 0.00 161. D(C 11,C 43,C 23,C 10) -0.00 0.000000 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.00 0.000000 0.00 0.00 163. D(C 24,C 44,C 23,C 43) 0.00 0.000000 0.00 0.00 164. D(C 10,C 44,C 9,C 45) -0.00 -0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) -0.00 0.000000 -0.00 -0.00 166. D(C 9,C 45,C 8,C 46) -0.00 -0.000000 0.00 0.00 167. D(C 26,C 47,C 7,C 48) 0.00 0.000000 -0.00 -0.00 168. D(C 50,C 49,C 6,C 28) -0.00 0.000000 -0.00 -0.00 169. D(C 49,C 50,C 29,C 5) -0.00 0.000000 0.00 0.00 170. D(C 29,C 50,C 49,C 6) 0.00 0.000000 -0.00 -0.00 171. D(C 5,C 51,C 30,C 4) 0.00 0.000000 -0.00 -0.00 172. D(C 30,C 51,C 5,C 29) -0.00 0.000000 0.00 0.00 173. D(C 4,C 52,C 31,C 3) -0.00 0.000000 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) -0.00 0.000000 0.00 0.00 175. D(C 3,C 53,C 32,C 2) 0.00 0.000000 0.00 0.00 176. D(C 32,C 53,C 31,C 52) 0.00 0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.233 %) Internal coordinates : 0.000 s ( 0.564 %) B/P matrices and projection : 0.006 s (49.705 %) Hessian update/contruction : 0.001 s ( 6.276 %) Making the step : 0.003 s (24.118 %) Converting the step to Cartesian: 0.000 s ( 3.868 %) Storing new data : 0.000 s ( 0.358 %) Checking convergence : 0.000 s ( 0.850 %) Final printing : 0.002 s (14.029 %) Total time : 0.011 s Time for energy+gradient : 130.599 s Time for complete geometry iter : 143.820 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.546905 10.661855 -0.000000 C 3.204982 9.988431 -0.000000 C 6.564616 8.194947 -0.000000 C 9.198450 5.463313 -0.000000 C 10.777070 2.006781 0.000000 C 11.166683 -1.770994 0.000000 C 9.514333 -6.511097 0.000000 C 6.639958 -9.022828 0.000000 C 0.542827 -10.662509 -0.000000 C -3.214638 -10.026130 -0.000000 C -6.550610 -8.195664 -0.000000 C -9.142911 -5.420559 -0.000000 C -10.776503 -1.986816 0.000000 C -11.227145 1.781630 0.000000 C -9.503801 6.489732 0.000000 C -6.632311 9.005403 0.000000 C -4.303527 10.041376 -0.000000 C 0.726518 10.569068 -0.000000 C -3.083809 10.411736 -0.000000 C -8.645959 7.439499 0.000000 C -11.071798 3.051209 0.000000 C -11.082481 -0.756891 0.000000 C -9.842200 -4.356880 -0.000000 C -7.548105 -7.403728 -0.000000 C -4.396717 -9.544359 -0.000000 C -0.731421 -10.583415 -0.000000 C 3.080379 -10.405828 -0.000000 C 5.490520 -9.570741 0.000000 C 8.661365 -7.465726 0.000000 C 11.020109 -3.042474 0.000000 C 11.055247 0.770195 0.000000 C 9.890044 4.394662 0.000000 C 7.579018 7.424845 -0.000000 C 4.387727 9.507790 -0.000000 C 5.537180 8.956239 -0.000000 C 1.986898 10.370337 -0.000000 C -1.820069 10.591988 -0.000000 C -5.487854 9.562647 0.000000 C -7.650201 8.229044 0.000000 C -10.213276 5.438392 0.000000 C -10.751602 4.277529 0.000000 C -11.227483 0.514881 0.000000 C -10.376602 -3.199316 -0.000000 C -8.415229 -6.465812 -0.000000 C -5.538758 -8.977668 -0.000000 C -1.993918 -10.399036 -0.000000 C 1.816164 -10.586080 -0.000000 C 4.302246 -10.040845 0.000000 C 7.663528 -8.253245 0.000000 C 10.205539 -5.446907 0.000000 C 10.719946 -4.274470 0.000000 C 11.177302 -0.504131 0.000000 C 10.404579 3.228073 0.000000 C 8.462604 6.502549 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.033501 20.147986 -0.000000 1 C 6.0000 0 12.011 6.056538 18.875399 -0.000000 2 C 6.0000 0 12.011 12.405327 15.486206 -0.000000 3 C 6.0000 0 12.011 17.382552 10.324165 -0.000000 4 C 6.0000 0 12.011 20.365711 3.792266 0.000000 5 C 6.0000 0 12.011 21.101973 -3.346693 0.000000 6 C 6.0000 0 12.011 17.979483 -12.304190 0.000000 7 C 6.0000 0 12.011 12.547701 -17.050674 0.000000 8 C 6.0000 0 12.011 1.025794 -20.149221 -0.000000 9 C 6.0000 0 12.011 -6.074786 -18.946640 -0.000000 10 C 6.0000 0 12.011 -12.378860 -15.487561 -0.000000 11 C 6.0000 0 12.011 -17.277597 -10.243372 -0.000000 12 C 6.0000 0 12.011 -20.364638 -3.754539 0.000000 13 C 6.0000 0 12.011 -21.216228 3.366792 0.000000 14 C 6.0000 0 12.011 -17.959582 12.263816 0.000000 15 C 6.0000 0 12.011 -12.533251 17.017746 0.000000 16 C 6.0000 0 12.011 -8.132488 18.975451 -0.000000 17 C 6.0000 0 12.011 1.372921 19.972644 -0.000000 18 C 6.0000 0 12.011 -5.827555 19.675329 -0.000000 19 C 6.0000 0 12.011 -16.338494 14.058616 0.000000 20 C 6.0000 0 12.011 -20.922666 5.765949 0.000000 21 C 6.0000 0 12.011 -20.942853 -1.430316 0.000000 22 C 6.0000 0 12.011 -18.599063 -8.233311 -0.000000 23 C 6.0000 0 12.011 -14.263851 -13.991018 -0.000000 24 C 6.0000 0 12.011 -8.308591 -18.036225 -0.000000 25 C 6.0000 0 12.011 -1.382186 -19.999757 -0.000000 26 C 6.0000 0 12.011 5.821072 -19.664165 -0.000000 27 C 6.0000 0 12.011 10.375579 -18.086080 0.000000 28 C 6.0000 0 12.011 16.367608 -14.108178 0.000000 29 C 6.0000 0 12.011 20.824988 -5.749443 0.000000 30 C 6.0000 0 12.011 20.891390 1.455457 0.000000 31 C 6.0000 0 12.011 18.689475 8.304707 0.000000 32 C 6.0000 0 12.011 14.322268 14.030925 -0.000000 33 C 6.0000 0 12.011 8.291602 17.967118 -0.000000 34 C 6.0000 0 12.011 10.463753 16.924839 -0.000000 35 C 6.0000 0 12.011 3.754693 19.597097 -0.000000 36 C 6.0000 0 12.011 -3.439432 20.015957 -0.000000 37 C 6.0000 0 12.011 -10.370540 18.070784 0.000000 38 C 6.0000 0 12.011 -14.456785 15.550640 0.000000 39 C 6.0000 0 12.011 -19.300295 10.277071 0.000000 40 C 6.0000 0 12.011 -20.317583 8.083358 0.000000 41 C 6.0000 0 12.011 -21.216869 0.972985 0.000000 42 C 6.0000 0 12.011 -19.608935 -6.045831 -0.000000 43 C 6.0000 0 12.011 -15.902478 -12.218613 -0.000000 44 C 6.0000 0 12.011 -10.466736 -16.965333 -0.000000 45 C 6.0000 0 12.011 -3.767959 -19.651331 -0.000000 46 C 6.0000 0 12.011 3.432053 -20.004791 -0.000000 47 C 6.0000 0 12.011 8.130066 -18.974447 0.000000 48 C 6.0000 0 12.011 14.481970 -15.596373 0.000000 49 C 6.0000 0 12.011 19.285675 -10.293163 0.000000 50 C 6.0000 0 12.011 20.257762 -8.077578 0.000000 51 C 6.0000 0 12.011 21.122040 -0.952670 0.000000 52 C 6.0000 0 12.011 19.661804 6.100173 0.000000 53 C 6.0000 0 12.011 15.992004 12.288036 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.811844531421 0.00000000 0.00000000 C 2 1 0 3.808375707283 162.08086357 0.00000000 C 3 2 1 3.794589509231 162.05051253 0.00000000 C 4 3 2 3.799954410437 160.59073634 0.00000000 C 5 4 3 3.797812100465 161.34178581 0.00000000 C 6 5 4 5.019844671296 154.89371958 0.00000000 C 7 6 5 3.817175267101 150.36613353 0.00000000 C 8 7 6 6.313759019794 153.90411938 0.00000000 C 9 8 7 3.810974035382 155.33515283 0.00000000 C 10 9 8 3.805169597418 160.85879813 0.00000000 C 11 10 9 3.797529605443 161.80316390 0.00000000 C 12 11 10 3.802526601126 162.39326769 0.00000000 C 13 12 11 3.795294970319 161.37659970 0.00000000 C 14 13 12 5.013595468141 153.07625005 0.00000000 C 15 14 13 3.817598806798 151.32566198 0.00000000 C 16 15 14 2.548817992104 162.76103772 0.00000000 C 1 2 3 1.276799758659 6.00819436 180.00000000 C 17 16 15 1.274706871081 172.90841554 0.00000000 C 15 14 13 1.279824897969 158.01575270 0.00000000 C 14 13 12 1.279048231186 166.20471977 0.00000000 C 13 12 11 1.267414556339 168.52769692 0.00000000 C 12 11 10 1.272956304162 170.27260446 0.00000000 C 11 10 9 1.273640018848 170.30684444 0.00000000 C 10 9 8 1.276484530741 167.43864696 0.00000000 C 9 8 7 1.276700615511 161.39594476 0.00000000 C 9 8 7 2.550500612711 9.27624982 180.00000000 C 8 7 6 1.273348349400 164.33804603 0.00000000 C 7 6 5 1.280184090325 157.43702961 0.00000000 C 6 5 4 1.279901036640 167.53582048 0.00000000 C 5 4 3 1.267488549840 168.13150723 0.00000000 C 4 3 2 1.272916622589 168.95381610 0.00000000 C 3 2 1 1.273604118321 170.89014807 0.00000000 C 2 1 18 1.276675941696 168.05989609 179.99999915 C 34 2 18 1.274931352399 176.48231831 0.00000000 C 18 1 19 1.275950995649 175.20705894 0.00000000 C 1 2 3 1.275079065928 166.68331569 0.00000000 C 16 15 14 1.272911136629 164.74062344 0.00000000 C 20 15 14 1.270793045107 170.49999061 0.00000000 C 15 14 13 1.268333790179 13.90807302 179.99999915 C 21 14 22 1.267432818406 172.34263717 0.00000000 C 14 13 12 1.266748209136 6.83454188 180.00000000 C 23 12 24 1.274966775487 171.45892290 0.00000000 C 12 11 10 1.273606976307 8.20456708 179.99999915 C 25 10 26 1.274910979032 175.78292822 0.00000000 C 26 9 8 1.275889139841 175.24289870 0.00000000 C 9 8 7 1.275628869390 11.61731551 180.00000085 C 27 9 47 1.275214324508 169.14460879 180.00000085 C 29 7 6 1.271166340192 170.06240365 0.00000000 C 7 6 5 1.268962473635 13.78629648 179.99999915 C 30 6 31 1.268034791653 172.88315641 0.00000000 C 6 5 4 1.266906613251 6.36851121 180.00000000 C 32 4 33 1.275020048947 170.89074361 0.00000000 C 4 3 2 1.273373914336 8.65478917 180.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.203342229472 0.00000000 0.00000000 C 2 1 0 7.196787101844 162.08086357 0.00000000 C 3 2 1 7.170734963097 162.05051253 0.00000000 C 4 3 2 7.180873157112 160.59073634 0.00000000 C 5 4 3 7.176824777970 161.34178581 0.00000000 C 6 5 4 9.486131663574 154.89371958 0.00000000 C 7 6 5 7.213415859999 150.36613353 0.00000000 C 8 7 6 11.931275422987 153.90411938 0.00000000 C 9 8 7 7.201697230356 155.33515283 0.00000000 C 10 9 8 7.190728432243 160.85879813 0.00000000 C 11 10 9 7.176290939746 161.80316390 0.00000000 C 12 11 10 7.185733893078 162.39326769 0.00000000 C 13 12 11 7.172068091351 161.37659970 0.00000000 C 14 13 12 9.474322381054 153.07625005 0.00000000 C 15 14 13 7.214216234033 151.32566198 0.00000000 C 16 15 14 4.816567970288 162.76103772 0.00000000 C 1 2 3 2.412801871722 6.00819436 180.00000000 C 17 16 15 2.408846887372 172.90841554 0.00000000 C 15 14 13 2.418518556536 158.01575270 0.00000000 C 14 13 12 2.417050869018 166.20471977 0.00000000 C 13 12 11 2.395066409625 168.52769692 0.00000000 C 12 11 10 2.405538795314 170.27260446 0.00000000 C 11 10 9 2.406830828824 170.30684444 0.00000000 C 10 9 8 2.412206177287 167.43864696 0.00000000 C 9 8 7 2.412614518325 161.39594476 0.00000000 C 9 8 7 4.819747662423 9.27624982 180.00000000 C 8 7 6 2.406279653447 164.33804603 0.00000000 C 7 6 5 2.419197331717 157.43702961 0.00000000 C 6 5 4 2.418662437771 167.53582048 0.00000000 C 5 4 3 2.395206237078 168.13150723 0.00000000 C 4 3 2 2.405463808009 168.95381610 0.00000000 C 3 2 1 2.406762986660 170.89014807 0.00000000 C 2 1 18 2.412567891571 168.05989609 179.99999915 C 34 2 18 2.409271095584 176.48231831 0.00000000 C 18 1 19 2.411197942081 175.20705894 0.00000000 C 1 2 3 2.409550233700 166.68331569 0.00000000 C 16 15 14 2.405453441047 164.74062344 0.00000000 C 20 15 14 2.401450828143 170.49999061 0.00000000 C 15 14 13 2.396803509836 13.90807302 179.99999915 C 21 14 22 2.395100919931 172.34263717 0.00000000 C 14 13 12 2.393807195903 6.83454188 180.00000000 C 23 12 24 2.409338035519 171.45892290 0.00000000 C 12 11 10 2.406768387472 8.20456708 179.99999915 C 25 10 26 2.409232595499 175.78292822 0.00000000 C 26 9 8 2.411081051544 175.24289870 0.00000000 C 9 8 7 2.410589211671 11.61731551 180.00000085 C 27 9 47 2.409805835373 169.14460879 180.00000085 C 29 7 6 2.402156253622 170.06240365 0.00000000 C 7 6 5 2.397991549393 13.78629648 179.99999915 C 30 6 31 2.396238484508 172.88315641 0.00000000 C 6 5 4 2.394106536298 6.36851121 180.00000000 C 32 4 33 2.409438707768 170.89074361 0.00000000 C 4 3 2 2.406327964175 8.65478917 180.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29126 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71644 la=0 lb=0: 8290 shell pairs la=1 lb=0: 11580 shell pairs la=1 lb=1: 4060 shell pairs la=2 lb=0: 2820 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.19 MB left = 7453.81 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3320.420100614152 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.544e-07 Time for diagonalization ... 0.141 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.153 sec Total time needed ... 0.311 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327346 Total number of batches ... 5132 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.0 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.7975719415235289 0.00e+00 1.13e-02 1.80e-02 2.80e-02 0.700 1.7 Warning: op=0 Small HOMO/LUMO gap ( 0.029) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8051430947416520 -7.57e-03 1.12e-02 1.96e-02 1.97e-02 0.700 2.2 ***Turning on AO-DIIS*** 3 -2055.8102120136327358 -5.07e-03 7.14e-03 1.47e-02 1.38e-02 0.700 2.1 4 -2055.8135987225741701 -3.39e-03 1.66e-02 3.53e-02 9.67e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2055.8217995317963869 -8.20e-03 2.63e-03 4.83e-03 1.60e-03 1.9 *** Restarting incremental Fock matrix formation *** 6 -2055.8218484173639808 -4.89e-05 1.59e-03 2.78e-03 2.68e-04 1.7 7 -2055.8218218664160304 2.66e-05 8.99e-04 1.62e-03 4.94e-04 1.1 8 -2055.8218609194445889 -3.91e-05 8.12e-04 1.39e-03 2.24e-04 1.2 9 -2055.8218472779999502 1.36e-05 6.79e-04 1.16e-03 4.60e-04 1.2 10 -2055.8218636181845795 -1.63e-05 7.53e-05 1.24e-04 1.64e-05 1.3 11 -2055.8218635604844167 5.77e-08 4.59e-05 7.83e-05 2.36e-05 1.3 12 -2055.8218636865412918 -1.26e-07 1.84e-05 3.80e-05 7.24e-06 1.6 13 -2055.8218636583433181 2.82e-08 1.26e-05 2.43e-05 2.04e-05 1.5 14 -2055.8218636957190029 -3.74e-08 8.61e-06 1.71e-05 1.89e-06 1.5 15 -2055.8218636935844188 2.13e-09 5.11e-06 1.02e-05 3.81e-06 1.5 16 -2055.8218636966830672 -3.10e-09 3.44e-06 5.58e-06 6.84e-07 1.6 17 -2055.8218636961964876 4.87e-10 2.16e-06 3.98e-06 1.74e-06 1.7 18 -2055.8218636968385908 -6.42e-10 1.02e-06 1.59e-06 2.94e-07 1.7 19 -2055.8218636967849307 5.37e-11 5.92e-07 9.42e-07 5.71e-07 1.8 20 -2055.8218636968322244 -4.73e-11 4.40e-07 6.83e-07 1.18e-07 1.9 21 -2055.8218636968340434 -1.82e-12 2.48e-07 4.03e-07 1.65e-07 1.9 22 -2055.8218636968431383 -9.09e-12 2.48e-07 3.82e-07 7.12e-08 2.0 23 -2055.8218636968431383 0.00e+00 1.48e-07 2.86e-07 1.03e-07 2.0 ***Energy convergence achieved*** 24 -2055.8218636968458668 -2.73e-12 1.58e-07 2.41e-07 2.06e-08 2.1 25 -2055.8218636968440478 1.82e-12 9.08e-08 1.60e-07 3.47e-08 2.1 *** Restarting incremental Fock matrix formation *** 26 -2055.8218636968585997 -1.46e-11 8.91e-08 1.56e-07 7.35e-09 2.3 27 -2055.8218636968531428 5.46e-12 5.12e-08 9.88e-08 1.50e-08 2.3 28 -2055.8218636968422288 1.09e-11 1.95e-08 3.28e-08 2.77e-09 2.3 29 -2055.8218636968467763 -4.55e-12 1.01e-08 2.67e-08 2.61e-09 2.8 30 -2055.8218636968522333 -5.46e-12 8.18e-09 1.18e-08 1.16e-09 2.7 31 -2055.8218636968558712 -3.64e-12 1.51e-09 2.93e-09 1.01e-09 2.5 ***Orbital Rotation convergence achieved*** 32 -2055.8218636968613282 -5.46e-12 0.00e+00 0.00e+00 9.99e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 33 -2055.8218636968613282 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 33 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82186369686133 Eh -55941.75694 eV Components: Nuclear Repulsion : 3320.42010061415203 Eh 90353.22441 eV Electronic Energy : -5376.24196431101336 Eh -146294.98134 eV One Electron Energy: -9359.10897849637331 Eh -254674.30270 eV Two Electron Energy: 3982.86701418535995 Eh 108379.32135 eV Virial components: Potential Energy : -4103.27412126619765 Eh -111655.76531 eV Kinetic Energy : 2047.45225756933655 Eh 55714.00837 eV Virial Ratio : 2.00408781503773 DFT components: N(Alpha) : 161.999999382454 electrons N(Beta) : 161.999999382454 electrons N(Total) : 323.999998764908 electrons E(X) : -280.308335218406 Eh E(C) : -10.571557197863 Eh E(XC) : -290.879892416268 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 1.5981e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9910e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 10 sec Finished LeanSCF after 71.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020657684 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002813217 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.839708163247 ------------------------- -------------------- ************************************************************ * 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 : 0.000000197 0.000021453 -0.000000000 2 C : 0.000006309 0.000018337 -0.000000000 3 C : 0.000011152 0.000015260 -0.000000000 4 C : 0.000016898 0.000011475 0.000000000 5 C : 0.000019554 0.000005060 0.000000000 6 C : 0.000023122 -0.000001181 0.000000000 7 C : 0.000022683 -0.000017307 0.000000000 8 C : 0.000011617 -0.000020100 0.000000000 9 C : 0.000000026 -0.000020886 -0.000000000 10 C : -0.000006655 -0.000019587 -0.000000000 11 C : -0.000011623 -0.000015169 -0.000000000 12 C : -0.000015262 -0.000010341 -0.000000000 13 C : -0.000019398 -0.000005591 0.000000000 14 C : -0.000025003 0.000001311 0.000000000 15 C : -0.000021613 0.000016954 0.000000000 16 C : -0.000011624 0.000019634 0.000000000 17 C : -0.000006709 0.000019500 -0.000000000 18 C : 0.000002598 0.000020302 -0.000000000 19 C : -0.000004627 0.000021459 -0.000000000 20 C : -0.000017537 0.000018388 0.000000000 21 C : -0.000026767 0.000005390 0.000000000 22 C : -0.000021600 -0.000003773 0.000000000 23 C : -0.000018246 -0.000009659 -0.000000000 24 C : -0.000014771 -0.000015333 -0.000000000 25 C : -0.000008707 -0.000018433 -0.000000000 26 C : -0.000002332 -0.000020350 -0.000000000 27 C : 0.000004446 -0.000020731 0.000000000 28 C : 0.000008482 -0.000018370 0.000000000 29 C : 0.000018444 -0.000019133 0.000000000 30 C : 0.000025444 -0.000004778 0.000000000 31 C : 0.000020783 0.000003096 0.000000000 32 C : 0.000019817 0.000010205 0.000000000 33 C : 0.000014942 0.000016178 -0.000000000 34 C : 0.000007950 0.000017144 -0.000000000 35 C : 0.000010739 0.000018450 -0.000000000 36 C : 0.000004680 0.000020516 -0.000000000 37 C : -0.000002348 0.000020840 -0.000000000 38 C : -0.000008725 0.000018347 0.000000000 39 C : -0.000012550 0.000016983 0.000000000 40 C : -0.000025483 0.000014416 0.000000000 41 C : -0.000027668 0.000010112 0.000000000 42 C : -0.000022976 -0.000001644 0.000000000 43 C : -0.000018899 -0.000007725 -0.000000000 44 C : -0.000015813 -0.000013323 -0.000000000 45 C : -0.000011597 -0.000019138 -0.000000000 46 C : -0.000004604 -0.000021263 -0.000000000 47 C : 0.000002371 -0.000020034 0.000000000 48 C : 0.000006418 -0.000019078 0.000000000 49 C : 0.000013004 -0.000017787 0.000000000 50 C : 0.000026042 -0.000014123 0.000000000 51 C : 0.000027295 -0.000009419 0.000000000 52 C : 0.000021365 0.000001252 0.000000000 53 C : 0.000019960 0.000007653 -0.000000000 54 C : 0.000016800 0.000014543 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 ... 0.0001655416 RMS gradient ... 0.0000130062 MAX gradient ... 0.0000276681 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000884730 0.001029607 -0.000000000 2 C : -0.001198428 -0.001324197 -0.000000000 3 C : -0.001205178 -0.007721950 -0.000000000 4 C : -0.002122493 -0.006896238 -0.000000000 5 C : -0.000900604 -0.007612655 0.000000000 6 C : -0.000809616 0.008911831 0.000000000 7 C : 0.003981840 0.004756099 -0.000000000 8 C : -0.000377296 -0.007597611 0.000000000 9 C : 0.000012421 -0.000896537 -0.000000000 10 C : 0.001146595 0.001293146 0.000000000 11 C : 0.001353984 0.007702309 0.000000000 12 C : 0.002241506 0.007219814 0.000000000 13 C : 0.000708555 0.007643778 0.000000000 14 C : 0.000707065 -0.008062691 0.000000000 15 C : -0.003952551 -0.005410854 0.000000000 16 C : 0.000361528 0.007552483 0.000000000 17 C : 0.001559284 -0.001274414 -0.000000000 18 C : 0.000144971 -0.001719813 -0.000000000 19 C : -0.000642124 0.003133223 -0.000000000 20 C : 0.001433168 0.004422866 0.000000000 21 C : 0.002476746 0.006725221 -0.000000000 22 C : 0.000852980 -0.009771359 0.000000000 23 C : 0.000501457 -0.007326207 -0.000000000 24 C : -0.001199428 -0.003209919 0.000000000 25 C : -0.001422689 0.003153159 -0.000000000 26 C : -0.000241028 0.001755453 -0.000000000 27 C : 0.000623803 -0.003232053 -0.000000000 28 C : 0.001953471 0.003649923 -0.000000000 29 C : -0.001255471 -0.004375059 0.000000000 30 C : -0.002319247 -0.006958277 -0.000000000 31 C : -0.000569595 0.009853316 -0.000000000 32 C : -0.000485316 0.007466177 0.000000000 33 C : 0.001270349 0.003068023 0.000000000 34 C : 0.001472608 -0.003479241 0.000000000 35 C : 0.000475715 0.007099565 -0.000000000 36 C : 0.000492664 0.003250621 0.000000000 37 C : -0.000153668 -0.001764074 0.000000000 38 C : -0.001874120 -0.003697124 0.000000000 39 C : -0.000126830 -0.008595270 -0.000000000 40 C : 0.003365335 0.004873539 -0.000000000 41 C : -0.003606209 -0.006598969 0.000000000 42 C : -0.000061646 0.009735403 -0.000000000 43 C : -0.001246113 0.001585975 -0.000000000 44 C : -0.002753086 -0.000646863 -0.000000000 45 C : -0.000488890 -0.007200677 -0.000000000 46 C : -0.000550303 -0.003225570 0.000000000 47 C : 0.000193143 0.001753069 0.000000000 48 C : -0.001442938 0.001267825 0.000000000 49 C : 0.000240453 0.008619334 -0.000000000 50 C : -0.003183561 -0.005138712 0.000000000 51 C : 0.003593726 0.006628814 0.000000000 52 C : -0.000085091 -0.009526442 -0.000000000 53 C : 0.001190588 -0.001517018 -0.000000000 54 C : 0.002804297 0.000629219 -0.000000000 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000093369 Norm of the Cartesian gradient ... 0.0440973478 RMS gradient ... 0.0034646149 MAX gradient ... 0.0098533161 ------- TIMINGS ------- Total SCF gradient time .... 1.278 sec Densities .... 0.031 sec ( 2.4%) One electron gradient .... 0.077 sec ( 6.0%) RI-J Coulomb gradient .... 0.380 sec ( 29.7%) XC gradient .... 0.677 sec ( 53.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.839708163 Eh Current gradient norm .... 0.044097348 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 .... 0.997958130 Lowest eigenvalues of augmented Hessian: -0.001539595 0.009999997 0.009999998 0.009999999 0.009999999 Length of the computed step .... 0.064002200 The final length of the internal step .... 0.064002200 Converting the step to Cartesian space: Initial RMS(Int)= 0.0048243474 Transforming coordinates: Iter 0: RMS(Cart)= 0.0157230732 RMS(Int)= 0.0048271427 done Storing new coordinates .... done The predicted energy change is .... -0.000772951 Previously predicted energy change .... -0.023547203 Actually observed energy change .... -0.023229213 Ratio of predicted to observed change .... 0.986495614 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0232292127 0.0000050000 NO RMS gradient 0.0023381044 0.0001000000 NO MAX gradient 0.0082282380 0.0003000000 NO RMS step 0.0048243474 0.0020000000 NO MAX step 0.0220555173 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0117 Max(Angles) 0.79 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0452 -0.000138 0.0029 11.0482 2. B(C 6,C 0) 19.9032 -0.000150 0.0006 19.9039 3. B(C 6,C 3) 11.9786 -0.000313 0.0041 11.9826 4. B(C 13,C 3) 20.7548 -0.000252 0.0047 20.7595 5. B(C 13,C 6) 22.3378 0.000202 -0.0101 22.3277 6. B(C 13,C 0) 13.8898 -0.000242 0.0080 13.8978 7. B(C 17,C 0) 1.2768 0.001580 -0.0009 1.2759 8. B(C 18,C 16) 1.2747 0.000487 -0.0004 1.2743 9. B(C 19,C 14) 1.2798 0.001215 -0.0005 1.2794 10. B(C 20,C 13) 1.2790 0.000067 -0.0000 1.2790 11. B(C 21,C 12) 1.2674 -0.008204 0.0050 1.2724 12. B(C 22,C 11) 1.2730 -0.005713 0.0039 1.2769 13. B(C 23,C 10) 1.2736 -0.001092 0.0013 1.2750 14. B(C 24,C 6) 14.2379 0.000457 -0.0117 14.2262 15. B(C 24,C 3) 20.2499 -0.000112 0.0027 20.2526 16. B(C 24,C 0) 20.5697 -0.000135 0.0051 20.5747 17. B(C 24,C 13) 13.2262 0.000023 -0.0036 13.2226 18. B(C 24,C 9) 1.2765 0.001330 -0.0007 1.2757 19. B(C 25,C 8) 1.2767 0.000875 -0.0006 1.2761 20. B(C 27,C 7) 1.2733 -0.001698 0.0013 1.2747 21. B(C 28,C 6) 1.2802 0.000923 -0.0004 1.2797 22. B(C 29,C 5) 1.2799 0.001525 -0.0007 1.2792 23. B(C 30,C 4) 1.2675 -0.007633 0.0049 1.2724 24. B(C 31,C 3) 1.2729 -0.005578 0.0039 1.2768 25. B(C 32,C 2) 1.2736 -0.000829 0.0013 1.2749 26. B(C 33,C 1) 1.2767 0.002296 -0.0011 1.2756 27. B(C 34,C 33) 1.2749 -0.000535 0.0009 1.2758 28. B(C 34,C 2) 1.2787 0.002838 -0.0023 1.2764 29. B(C 35,C 17) 1.2760 0.001216 -0.0004 1.2756 30. B(C 35,C 1) 1.2766 0.001533 -0.0010 1.2756 31. B(C 36,C 18) 1.2765 0.000358 0.0001 1.2766 32. B(C 36,C 0) 1.2751 0.000699 -0.0004 1.2746 33. B(C 37,C 16) 1.2774 0.001639 -0.0008 1.2767 34. B(C 37,C 15) 1.2729 -0.001651 0.0014 1.2743 35. B(C 38,C 19) 1.2708 -0.002584 0.0021 1.2729 36. B(C 38,C 15) 1.2802 0.002785 -0.0023 1.2779 37. B(C 39,C 14) 1.2683 -0.005569 0.0028 1.2711 38. B(C 40,C 39) 1.2796 0.000266 -0.0008 1.2788 39. B(C 40,C 20) 1.2674 -0.007135 0.0045 1.2720 40. B(C 41,C 21) 1.2800 0.001508 -0.0008 1.2792 41. B(C 41,C 13) 1.2667 -0.008228 0.0047 1.2714 42. B(C 42,C 22) 1.2750 0.000783 -0.0004 1.2746 43. B(C 42,C 12) 1.2767 -0.001050 -0.0006 1.2762 44. B(C 43,C 23) 1.2773 0.000011 0.0002 1.2775 45. B(C 43,C 11) 1.2736 -0.000990 -0.0006 1.2730 46. B(C 44,C 24) 1.2749 -0.001001 0.0011 1.2760 47. B(C 44,C 10) 1.2788 0.002586 -0.0022 1.2766 48. B(C 45,C 25) 1.2759 0.000407 -0.0001 1.2758 49. B(C 45,C 9) 1.2764 0.000600 -0.0006 1.2758 50. B(C 46,C 26) 1.2770 0.000466 -0.0001 1.2769 51. B(C 46,C 8) 1.2756 0.000870 -0.0007 1.2750 52. B(C 47,C 27) 1.2779 0.001631 -0.0009 1.2770 53. B(C 47,C 26) 1.2752 0.000593 -0.0007 1.2746 54. B(C 48,C 28) 1.2712 -0.002719 0.0020 1.2732 55. B(C 48,C 7) 1.2806 0.002721 -0.0024 1.2782 56. B(C 49,C 6) 1.2690 -0.004615 0.0022 1.2712 57. B(C 50,C 49) 1.2803 0.001433 -0.0014 1.2789 58. B(C 50,C 29) 1.2680 -0.005895 0.0041 1.2721 59. B(C 51,C 30) 1.2802 0.002184 -0.0011 1.2791 60. B(C 51,C 5) 1.2669 -0.007304 0.0042 1.2711 61. B(C 52,C 31) 1.2750 0.001145 -0.0005 1.2745 62. B(C 52,C 4) 1.2768 -0.000529 -0.0008 1.2760 63. B(C 53,C 32) 1.2772 -0.000003 0.0003 1.2775 64. B(C 53,C 3) 1.2734 -0.001126 -0.0005 1.2729 65. A(C 17,C 0,C 36) 172.69 -0.001549 0.11 172.80 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000000 0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 175.29 0.001762 -0.22 175.07 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000000 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 179.33 0.004559 -0.58 178.75 70. L(C 31,C 3,C 53,C 52, 1) 177.61 0.002432 -0.44 177.17 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 175.72 0.003440 -0.36 175.35 74. A(C 29,C 5,C 51) 173.90 0.003196 -0.29 173.61 75. A(C 28,C 6,C 49) 171.22 -0.002351 0.25 171.48 76. A(C 27,C 7,C 48) 168.55 -0.003687 0.40 168.95 77. A(C 25,C 8,C 46) 173.01 -0.000687 0.05 173.06 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000000 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.81 0.000845 -0.13 174.69 80. L(C 23,C 10,C 44,C 24, 1) 179.25 0.005018 -0.58 178.67 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000000 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000000 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 178.48 0.005662 -0.64 177.83 84. L(C 21,C 12,C 42,C 41, 1) 175.72 0.003079 -0.37 175.35 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000000 0.00 180.00 86. A(C 20,C 13,C 41) 173.04 0.000197 -0.14 172.90 87. A(C 19,C 14,C 39) 171.92 -0.001486 0.24 172.16 88. A(C 37,C 15,C 38) 168.63 -0.002395 0.35 168.98 89. L(C 18,C 16,C 37,C 36, 1) 174.88 0.002640 -0.32 174.57 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000000 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000000 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 175.21 -0.000013 -0.04 175.16 93. A(C 16,C 18,C 36) 171.23 -0.002368 0.29 171.51 94. A(C 14,C 19,C 38) 170.50 -0.000180 0.08 170.58 95. A(C 13,C 20,C 40) 172.34 -0.001044 0.08 172.42 96. A(C 12,C 21,C 41) 172.53 0.000070 -0.02 172.51 97. A(C 11,C 22,C 42) 171.46 -0.001285 0.21 171.67 98. A(C 10,C 23,C 43) 171.20 -0.002107 0.32 171.52 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000000 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 175.78 0.000994 -0.13 175.65 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000000 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 175.24 0.000105 -0.05 175.20 103. A(C 46,C 26,C 47) 171.48 -0.002751 0.30 171.78 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 176.10 0.002161 -0.32 175.78 106. A(C 6,C 28,C 48) 170.06 -0.001409 0.12 170.18 107. A(C 5,C 29,C 50) 172.88 0.001268 -0.04 172.85 108. A(C 4,C 30,C 51) 172.79 0.001407 -0.07 172.72 109. A(C 3,C 31,C 52) 170.89 -0.003264 0.34 171.23 110. A(C 2,C 32,C 53) 170.98 -0.003430 0.38 171.36 111. L(C 1,C 33,C 34,C 2, 1) 176.48 0.002001 -0.24 176.24 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000000 0.00 180.00 113. A(C 2,C 34,C 33) 169.10 -0.004123 0.52 169.62 114. A(C 1,C 35,C 17) 171.55 -0.002844 0.34 171.89 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 175.02 0.000197 -0.07 174.95 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000000 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 176.05 0.003271 -0.36 175.68 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000000 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 178.92 0.006802 -0.79 178.13 121. A(C 14,C 39,C 40) 170.87 -0.002579 0.37 171.23 122. A(C 20,C 40,C 39) 169.75 -0.003954 0.47 170.23 123. A(C 13,C 41,C 21) 173.48 0.000264 -0.10 173.38 124. A(C 12,C 42,C 22) 173.47 0.000180 0.01 173.49 125. A(C 11,C 43,C 23) 172.09 -0.001380 0.24 172.33 126. A(C 10,C 44,C 24) 168.69 -0.004522 0.58 169.28 127. A(C 9,C 45,C 25) 171.32 -0.003384 0.40 171.72 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 175.32 0.000429 -0.10 175.22 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000000 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 175.05 0.001835 -0.28 174.77 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 178.66 0.005511 -0.74 177.92 134. A(C 6,C 49,C 50) 170.69 -0.002316 0.34 171.03 135. A(C 29,C 50,C 49) 170.00 -0.002532 0.40 170.40 136. A(C 5,C 51,C 30) 174.05 0.002588 -0.22 173.83 137. A(C 4,C 52,C 31) 173.16 -0.000580 0.08 173.24 138. A(C 3,C 53,C 32) 171.53 -0.003693 0.39 171.92 139. D(C 18,C 16,C 15,C 38) -0.00 -0.000000 0.00 0.00 140. D(C 16,C 18,C 0,C 17) -0.00 -0.000000 0.00 0.00 141. D(C 14,C 19,C 15,C 37) 0.00 -0.000000 0.00 0.00 142. D(C 38,C 19,C 14,C 39) -0.00 -0.000000 -0.00 -0.00 143. D(C 40,C 20,C 13,C 41) -0.00 0.000000 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) -0.00 -0.000000 0.00 0.00 145. D(C 7,C 27,C 26,C 46) -0.00 -0.000000 0.00 0.00 146. D(C 6,C 28,C 7,C 27) 0.00 -0.000000 0.00 0.00 147. D(C 48,C 28,C 6,C 49) 0.00 0.000000 -0.00 -0.00 148. D(C 50,C 29,C 5,C 51) -0.00 0.000000 0.00 0.00 149. D(C 33,C 34,C 32,C 53) 0.00 0.000000 -0.00 -0.00 150. D(C 2,C 34,C 1,C 35) 0.00 0.000000 -0.00 -0.00 151. D(C 17,C 35,C 33,C 34) 0.00 -0.000000 -0.00 -0.00 152. D(C 1,C 35,C 0,C 36) 0.00 -0.000000 -0.00 -0.00 153. D(C 15,C 37,C 18,C 36) -0.00 -0.000000 0.00 0.00 154. D(C 40,C 39,C 14,C 19) 0.00 0.000000 0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 0.000000 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) -0.00 0.000000 0.00 0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000000 -0.00 0.00 159. D(C 12,C 42,C 22,C 11) -0.00 0.000000 0.00 -0.00 160. D(C 22,C 42,C 21,C 41) 0.00 0.000000 -0.00 -0.00 161. D(C 11,C 43,C 23,C 10) -0.00 0.000000 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.00 0.000000 0.00 0.00 163. D(C 24,C 44,C 23,C 43) 0.00 0.000000 0.00 0.00 164. D(C 10,C 44,C 9,C 45) -0.00 0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) -0.00 -0.000000 0.00 -0.00 166. D(C 9,C 45,C 8,C 46) 0.00 -0.000000 -0.00 -0.00 167. D(C 26,C 47,C 7,C 48) -0.00 -0.000000 0.00 0.00 168. D(C 50,C 49,C 6,C 28) -0.00 0.000000 0.00 0.00 169. D(C 49,C 50,C 29,C 5) 0.00 0.000000 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) -0.00 0.000000 0.00 -0.00 171. D(C 5,C 51,C 30,C 4) -0.00 0.000000 0.00 -0.00 172. D(C 30,C 51,C 5,C 29) 0.00 0.000000 -0.00 -0.00 173. D(C 4,C 52,C 31,C 3) -0.00 0.000000 0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.00 0.000000 0.00 0.00 175. D(C 3,C 53,C 32,C 2) 0.00 0.000000 0.00 0.00 176. D(C 32,C 53,C 31,C 52) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.253 %) Internal coordinates : 0.000 s ( 0.596 %) B/P matrices and projection : 0.006 s (50.708 %) Hessian update/contruction : 0.001 s ( 5.459 %) Making the step : 0.003 s (23.992 %) Converting the step to Cartesian: 0.000 s ( 3.429 %) Storing new data : 0.000 s ( 0.343 %) Checking convergence : 0.000 s ( 0.857 %) Final printing : 0.002 s (14.328 %) Total time : 0.011 s Time for energy+gradient : 134.233 s Time for complete geometry iter : 147.416 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.547231 10.668303 0.000000 C 3.203064 9.993141 0.000000 C 6.561133 8.199293 0.000000 C 9.200375 5.467768 -0.000000 C 10.796090 2.014737 -0.000000 C 11.182038 -1.770707 -0.000000 C 9.504376 -6.510997 -0.000000 C 6.642280 -9.034095 -0.000000 C 0.544177 -10.661203 0.000000 C -3.212689 -10.022990 0.000000 C -6.554996 -8.204448 0.000000 C -9.161531 -5.439002 0.000000 C -10.798220 -2.002785 -0.000000 C -11.228269 1.776573 -0.000000 C -9.486901 6.490960 -0.000000 C -6.634263 9.025486 -0.000000 C -4.306484 10.064699 0.000000 C 0.725175 10.573078 0.000000 C -3.084487 10.425940 0.000000 C -8.639479 7.449448 -0.000000 C -11.060762 3.044614 -0.000000 C -11.099423 -0.766501 -0.000000 C -9.860607 -4.370498 0.000000 C -7.553012 -7.410993 0.000000 C -4.394898 -9.543460 0.000000 C -0.729256 -10.579205 0.000000 C 3.081515 -10.410599 0.000000 C 5.493590 -9.586632 0.000000 C 8.658681 -7.471513 -0.000000 C 11.023922 -3.040137 -0.000000 C 11.076391 0.773600 -0.000000 C 9.893996 4.395734 -0.000000 C 7.572154 7.422614 0.000000 C 4.384516 9.512132 0.000000 C 5.532187 8.954727 0.000000 C 1.984683 10.370899 0.000000 C -1.820211 10.603160 0.000000 C -5.491018 9.588456 0.000000 C -7.651661 8.252228 -0.000000 C -10.191206 5.432764 -0.000000 C -10.729243 4.272623 -0.000000 C -11.237602 0.505182 -0.000000 C -10.396509 -3.214073 0.000000 C -8.424791 -6.477116 0.000000 C -5.537526 -8.975497 0.000000 C -1.991116 -10.390983 0.000000 C 1.817097 -10.588855 0.000000 C 4.305218 -10.054109 0.000000 C 7.666652 -8.269580 -0.000000 C 10.193573 -5.442835 -0.000000 C 10.710740 -4.273142 -0.000000 C 11.197906 -0.499708 -0.000000 C 10.415058 3.232573 -0.000000 C 8.456808 6.500930 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.034116 20.160172 0.000000 1 C 6.0000 0 12.011 6.052914 18.884299 0.000000 2 C 6.0000 0 12.011 12.398744 15.494418 0.000000 3 C 6.0000 0 12.011 17.386189 10.332584 -0.000000 4 C 6.0000 0 12.011 20.401654 3.807301 -0.000000 5 C 6.0000 0 12.011 21.130990 -3.346152 -0.000000 6 C 6.0000 0 12.011 17.960668 -12.304002 -0.000000 7 C 6.0000 0 12.011 12.552089 -17.071966 -0.000000 8 C 6.0000 0 12.011 1.028346 -20.146754 0.000000 9 C 6.0000 0 12.011 -6.071101 -18.940706 0.000000 10 C 6.0000 0 12.011 -12.387147 -15.504160 0.000000 11 C 6.0000 0 12.011 -17.312785 -10.278224 0.000000 12 C 6.0000 0 12.011 -20.405679 -3.784715 -0.000000 13 C 6.0000 0 12.011 -21.218353 3.357236 -0.000000 14 C 6.0000 0 12.011 -17.927644 12.266136 -0.000000 15 C 6.0000 0 12.011 -12.536941 17.055697 -0.000000 16 C 6.0000 0 12.011 -8.138076 19.019525 0.000000 17 C 6.0000 0 12.011 1.370383 19.980221 0.000000 18 C 6.0000 0 12.011 -5.828836 19.702172 0.000000 19 C 6.0000 0 12.011 -16.326250 14.077417 -0.000000 20 C 6.0000 0 12.011 -20.901811 5.753487 -0.000000 21 C 6.0000 0 12.011 -20.974870 -1.448478 -0.000000 22 C 6.0000 0 12.011 -18.633847 -8.259044 0.000000 23 C 6.0000 0 12.011 -14.273124 -14.004747 0.000000 24 C 6.0000 0 12.011 -8.305154 -18.034526 0.000000 25 C 6.0000 0 12.011 -1.378094 -19.991799 0.000000 26 C 6.0000 0 12.011 5.823220 -19.673182 0.000000 27 C 6.0000 0 12.011 10.381380 -18.116109 0.000000 28 C 6.0000 0 12.011 16.362535 -14.119113 -0.000000 29 C 6.0000 0 12.011 20.832193 -5.745027 -0.000000 30 C 6.0000 0 12.011 20.931346 1.461893 -0.000000 31 C 6.0000 0 12.011 18.696943 8.306734 -0.000000 32 C 6.0000 0 12.011 14.309296 14.026707 0.000000 33 C 6.0000 0 12.011 8.285534 17.975325 0.000000 34 C 6.0000 0 12.011 10.454318 16.921982 0.000000 35 C 6.0000 0 12.011 3.750508 19.598160 0.000000 36 C 6.0000 0 12.011 -3.439701 20.037068 0.000000 37 C 6.0000 0 12.011 -10.376520 18.119556 0.000000 38 C 6.0000 0 12.011 -14.459544 15.594451 -0.000000 39 C 6.0000 0 12.011 -19.258589 10.266437 -0.000000 40 C 6.0000 0 12.011 -20.275330 8.074087 -0.000000 41 C 6.0000 0 12.011 -21.235991 0.954657 -0.000000 42 C 6.0000 0 12.011 -19.646555 -6.073717 0.000000 43 C 6.0000 0 12.011 -15.920547 -12.239975 0.000000 44 C 6.0000 0 12.011 -10.464408 -16.961230 0.000000 45 C 6.0000 0 12.011 -3.762664 -19.636113 0.000000 46 C 6.0000 0 12.011 3.433817 -20.010036 0.000000 47 C 6.0000 0 12.011 8.135683 -18.999512 0.000000 48 C 6.0000 0 12.011 14.487872 -15.627242 -0.000000 49 C 6.0000 0 12.011 19.263062 -10.285467 -0.000000 50 C 6.0000 0 12.011 20.240365 -8.075069 -0.000000 51 C 6.0000 0 12.011 21.160975 -0.944312 -0.000000 52 C 6.0000 0 12.011 19.681607 6.108677 -0.000000 53 C 6.0000 0 12.011 15.981051 12.284977 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.810584825398 0.00000000 0.00000000 C 2 1 0 3.807165986965 162.09489612 0.00000000 C 3 2 1 3.798266616107 162.12632263 0.00000000 C 4 3 2 3.803909886617 160.78698942 0.00000000 C 5 4 3 3.805068058678 161.01890599 0.00000000 C 6 5 4 5.028409458999 154.68882521 0.00000000 C 7 6 5 3.815444944646 150.88763631 0.00000000 C 8 7 6 6.311444755532 153.54174531 0.00000000 C 9 8 7 3.810689547254 155.41895776 0.00000000 C 10 9 8 3.805011619567 161.09080684 0.00000000 C 11 10 9 3.800226150711 161.85611743 0.00000000 C 12 11 10 3.806092215794 162.16310884 0.00000000 C 13 12 11 3.803746388062 161.02298424 0.00000000 C 14 13 12 5.025714667687 153.23541965 0.00000000 C 15 14 13 3.815935430727 151.89350073 0.00000000 C 16 15 14 2.549219383386 162.43726421 0.00000000 C 1 2 3 1.275964570801 5.92561592 180.00000000 C 17 16 15 1.274273063950 172.41060182 0.00000000 C 15 14 13 1.279383749969 158.79226329 0.00000000 C 14 13 12 1.279057065166 165.98315753 0.00000000 C 13 12 11 1.272446489786 168.22381680 0.00000000 C 12 11 10 1.276874250030 169.88936823 0.00000000 C 11 10 9 1.274992956858 170.06468773 0.00000000 C 10 9 8 1.275762114416 167.56279289 0.00000000 C 9 8 7 1.276070348029 161.37599008 0.00000000 C 9 8 7 2.549683629438 9.29911848 180.00000085 C 8 7 6 1.274670492127 164.29025838 0.00000000 C 7 6 5 1.279761862866 158.12701596 0.00000000 C 6 5 4 1.279239315949 167.07847188 0.00000000 C 5 4 3 1.272394723366 167.92367716 0.00000000 C 4 3 2 1.276857815080 168.88781138 0.00000000 C 3 2 1 1.274909388524 170.57877191 0.00000000 C 2 1 18 1.275616486577 168.05272217 180.00000000 C 34 2 18 1.275871837198 176.24777792 0.00000000 C 2 1 18 1.275599367798 7.02044574 0.00000000 C 1 2 3 1.274646356522 166.86491242 0.00000000 C 16 15 14 1.274341051376 164.59647082 0.00000000 C 20 15 14 1.272886686123 170.58068740 0.00000000 C 15 14 13 1.271150542344 13.37376398 180.00000000 C 21 14 22 1.271971250615 172.41743516 0.00000000 C 14 13 12 1.271424594114 6.91230612 180.00000000 C 23 12 24 1.274562768257 171.66863529 0.00000000 C 12 11 10 1.272975702205 7.94260547 180.00000000 C 25 10 26 1.276002123996 175.64803077 0.00000000 C 10 9 8 1.275796989384 7.12339075 180.00000000 C 9 8 7 1.274974766369 11.68673968 180.00000000 C 27 9 47 1.274572389308 169.39863516 180.00000000 C 29 7 6 1.273198000689 170.17864496 0.00000000 C 7 6 5 1.271206009293 13.34115017 180.00000085 C 30 6 31 1.272157624166 172.84831106 0.00000000 C 6 5 4 1.271097821521 6.53678050 180.00000000 C 32 4 33 1.274539228872 171.22752769 0.00000000 C 4 3 2 1.272916263020 8.27304216 180.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.200961730079 0.00000000 0.00000000 C 2 1 0 7.194501061745 162.09489612 0.00000000 C 3 2 1 7.177683688057 162.12632263 0.00000000 C 4 3 2 7.188347923821 160.78698942 0.00000000 C 5 4 3 7.190536551833 161.01890599 0.00000000 C 6 5 4 9.502316766727 154.68882521 0.00000000 C 7 6 5 7.210146024436 150.88763631 0.00000000 C 8 7 6 11.926902097328 153.54174531 0.00000000 C 9 8 7 7.201159625707 155.41895776 0.00000000 C 10 9 8 7.190429897370 161.09080684 0.00000000 C 11 10 9 7.181386671810 161.85611743 0.00000000 C 12 11 10 7.192471928301 162.16310884 0.00000000 C 13 12 11 7.188038956329 161.02298424 0.00000000 C 14 13 12 9.497224349160 153.23541965 0.00000000 C 15 14 13 7.211072908801 151.89350073 0.00000000 C 16 15 14 4.817326489883 162.43726421 0.00000000 C 1 2 3 2.411223595400 5.92561592 180.00000000 C 17 16 15 2.408027110699 172.41060182 0.00000000 C 15 14 13 2.417684907630 158.79226329 0.00000000 C 14 13 12 2.417067562822 165.98315753 0.00000000 C 13 12 11 2.404575385765 168.22381680 0.00000000 C 12 11 10 2.412942640013 169.88936823 0.00000000 C 11 10 9 2.409387511139 170.06468773 0.00000000 C 10 9 8 2.410841008278 167.56279289 0.00000000 C 9 8 7 2.411423485392 161.37599008 0.00000000 C 9 8 7 4.818203787780 9.29911848 180.00000085 C 8 7 6 2.408778141111 164.29025838 0.00000000 C 7 6 5 2.418399437453 158.12701596 0.00000000 C 6 5 4 2.417411966889 167.07847188 0.00000000 C 5 4 3 2.404477561409 167.92367716 0.00000000 C 4 3 2 2.412911582459 168.88781138 0.00000000 C 3 2 1 2.409229589876 170.57877191 0.00000000 C 2 1 18 2.410565811545 168.05272217 180.00000000 C 34 2 18 2.411048354286 176.24777792 0.00000000 C 2 1 18 2.410533461742 7.02044574 0.00000000 C 1 2 3 2.408732531428 166.86491242 0.00000000 C 16 15 14 2.408155588314 164.59647082 0.00000000 C 20 15 14 2.405407236287 170.58068740 0.00000000 C 15 14 13 2.402126400015 13.37376398 180.00000000 C 21 14 22 2.403677313884 172.41743516 0.00000000 C 14 13 12 2.402644282808 6.91230612 180.00000000 C 23 12 24 2.408574572499 171.66863529 0.00000000 C 12 11 10 2.405575452303 7.94260547 180.00000000 C 25 10 26 2.411294560654 175.64803077 0.00000000 C 10 9 8 2.410906912416 7.12339075 180.00000000 C 9 8 7 2.409353136099 11.68673968 180.00000000 C 27 9 47 2.408592753650 169.39863516 180.00000000 C 29 7 6 2.405995535558 170.17864496 0.00000000 C 7 6 5 2.402231217359 13.34115017 180.00000085 C 30 6 31 2.404029508854 172.84831106 0.00000000 C 6 5 4 2.402026772099 6.53678050 180.00000000 C 32 4 33 2.408530089506 171.22752769 0.00000000 C 4 3 2 2.405463128523 8.27304216 180.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29101 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71626 la=0 lb=0: 8290 shell pairs la=1 lb=0: 11562 shell pairs la=1 lb=1: 4061 shell pairs la=2 lb=0: 2812 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.17 MB left = 7453.83 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3318.861816201140 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.135e-07 Time for diagonalization ... 0.141 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.154 sec Total time needed ... 0.311 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327346 Total number of batches ... 5132 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 (C54.en.tmp) **** Finished Guess after 12.4 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8197955923728841 0.00e+00 1.89e-02 3.46e-02 1.43e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.029) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8207682042616398 -9.73e-04 1.66e-02 3.05e-02 1.01e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8214735191309046 -7.05e-04 1.11e-02 2.11e-02 7.09e-03 0.700 1.3 4 -2055.8219658591456209 -4.92e-04 2.63e-02 5.04e-02 4.96e-03 0.000 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2055.8231164682506460 -1.15e-03 4.05e-04 7.28e-04 1.37e-04 2.5 *** Restarting incremental Fock matrix formation *** 6 -2055.8231173957833562 -9.28e-07 3.24e-04 6.75e-04 1.78e-04 1.8 7 -2055.8231140767406941 3.32e-06 1.07e-04 2.09e-04 3.75e-04 1.1 8 -2055.8231190663659618 -4.99e-06 1.51e-04 2.92e-04 2.93e-05 1.2 9 -2055.8231190557830814 1.06e-08 1.07e-04 2.28e-04 3.07e-05 1.2 10 -2055.8231193048336536 -2.49e-07 1.95e-05 3.03e-05 7.32e-06 1.3 11 -2055.8231192919060959 1.29e-08 9.27e-06 1.72e-05 1.61e-05 1.6 12 -2055.8231193117703697 -1.99e-08 9.09e-06 1.70e-05 2.28e-06 1.4 13 -2055.8231193083233848 3.45e-09 5.63e-06 1.17e-05 4.72e-06 1.5 14 -2055.8231193126180187 -4.29e-09 5.03e-06 9.11e-06 1.37e-06 1.6 15 -2055.8231193121296201 4.88e-10 3.06e-06 5.33e-06 2.27e-06 1.6 16 -2055.8231193127980987 -6.68e-10 1.22e-06 2.42e-06 1.94e-07 1.6 17 -2055.8231193127526240 4.55e-11 7.32e-07 1.37e-06 5.58e-07 1.7 18 -2055.8231193128108316 -5.82e-11 5.07e-07 1.09e-06 8.62e-08 1.8 19 -2055.8231193127871848 2.36e-11 2.97e-07 5.21e-07 1.67e-07 1.8 20 -2055.8231193127908227 -3.64e-12 1.73e-07 3.40e-07 5.03e-08 1.9 21 -2055.8231193127971892 -6.37e-12 9.54e-08 1.68e-07 5.95e-08 1.9 22 -2055.8231193127871848 1.00e-11 2.30e-07 4.85e-07 2.02e-08 1.9 23 -2055.8231193128108316 -2.36e-11 1.10e-07 1.91e-07 2.75e-08 2.3 24 -2055.8231193128108316 0.00e+00 4.80e-08 1.19e-07 6.56e-09 2.1 ***Energy convergence achieved*** 25 -2055.8231193127890037 2.18e-11 2.28e-08 3.67e-08 1.19e-08 2.5 *** Restarting incremental Fock matrix formation *** 26 -2055.8231193127871848 1.82e-12 2.93e-08 5.80e-08 2.34e-09 2.6 27 -2055.8231193127971892 -1.00e-11 1.29e-08 2.67e-08 3.49e-09 2.4 28 -2055.8231193127944607 2.73e-12 2.02e-08 4.82e-08 1.97e-09 2.8 29 -2055.8231193128017367 -7.28e-12 5.48e-09 1.14e-08 2.03e-09 2.5 30 -2055.8231193128008272 9.09e-13 4.14e-09 8.07e-09 1.81e-09 2.4 31 -2055.8231193127980987 2.73e-12 5.54e-10 1.23e-09 1.05e-09 3.7 32 -2055.8231193127953702 2.73e-12 0.00e+00 0.00e+00 9.99e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 33 -2055.8231193127953702 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.2 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 33 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82311931279537 Eh -55941.79110 eV Components: Nuclear Repulsion : 3318.86181620114030 Eh 90310.82133 eV Electronic Energy : -5374.68493551393658 Eh -146252.61243 eV One Electron Energy: -9355.99088630200276 Eh -254589.45509 eV Two Electron Energy: 3981.30595078806664 Eh 108336.84266 eV Virial components: Potential Energy : -4103.17210804257229 Eh -111652.98939 eV Kinetic Energy : 2047.34898872977715 Eh 55711.19829 eV Virial Ratio : 2.00413907478875 DFT components: N(Alpha) : 161.999999285749 electrons N(Beta) : 161.999999285749 electrons N(Total) : 323.999998571497 electrons E(X) : -280.287695760930 Eh E(C) : -10.570845933147 Eh E(XC) : -290.858541694077 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 1.3726e-04 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9894e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 13 sec Finished LeanSCF after 73.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020646223 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002812752 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.840952784450 ------------------------- -------------------- ************************************************************ * 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 : 0.000000239 0.000021285 0.000000000 2 C : 0.000006347 0.000018387 0.000000000 3 C : 0.000011265 0.000015219 -0.000000000 4 C : 0.000016826 0.000011435 -0.000000000 5 C : 0.000019925 0.000005262 -0.000000000 6 C : 0.000023403 -0.000001385 -0.000000000 7 C : 0.000022378 -0.000016853 -0.000000000 8 C : 0.000011839 -0.000020244 -0.000000000 9 C : -0.000000033 -0.000020739 0.000000000 10 C : -0.000006600 -0.000019423 0.000000000 11 C : -0.000011671 -0.000015225 0.000000000 12 C : -0.000015597 -0.000010558 0.000000000 13 C : -0.000019834 -0.000005667 -0.000000000 14 C : -0.000024897 0.000001552 -0.000000000 15 C : -0.000021348 0.000016389 -0.000000000 16 C : -0.000011952 0.000019884 -0.000000000 17 C : -0.000006787 0.000019897 0.000000000 18 C : 0.000002586 0.000020157 0.000000000 19 C : -0.000004573 0.000021492 0.000000000 20 C : -0.000017736 0.000018119 -0.000000000 21 C : -0.000026231 0.000005443 -0.000000000 22 C : -0.000021916 -0.000003696 -0.000000000 23 C : -0.000018422 -0.000009726 0.000000000 24 C : -0.000014653 -0.000015272 0.000000000 25 C : -0.000008630 -0.000018316 0.000000000 26 C : -0.000002335 -0.000020148 0.000000000 27 C : 0.000004387 -0.000020729 0.000000000 28 C : 0.000008654 -0.000018749 0.000000000 29 C : 0.000018530 -0.000018887 -0.000000000 30 C : 0.000025239 -0.000004908 -0.000000000 31 C : 0.000021238 0.000003193 -0.000000000 32 C : 0.000019617 0.000010161 -0.000000000 33 C : 0.000014748 0.000015882 -0.000000000 34 C : 0.000008032 0.000017209 0.000000000 35 C : 0.000010729 0.000018256 0.000000000 36 C : 0.000004649 0.000020322 0.000000000 37 C : -0.000002268 0.000020810 0.000000000 38 C : -0.000008959 0.000018852 0.000000000 39 C : -0.000013100 0.000017267 -0.000000000 40 C : -0.000024802 0.000013847 -0.000000000 41 C : -0.000026827 0.000009854 -0.000000000 42 C : -0.000023180 -0.000001404 -0.000000000 43 C : -0.000019190 -0.000007783 0.000000000 44 C : -0.000015777 -0.000013372 0.000000000 45 C : -0.000011414 -0.000018894 0.000000000 46 C : -0.000004551 -0.000020917 0.000000000 47 C : 0.000002286 -0.000020020 0.000000000 48 C : 0.000006471 -0.000019383 0.000000000 49 C : 0.000013427 -0.000018005 -0.000000000 50 C : 0.000025433 -0.000013720 -0.000000000 51 C : 0.000026659 -0.000009319 -0.000000000 52 C : 0.000021878 0.000001132 -0.000000000 53 C : 0.000019993 0.000007739 -0.000000000 54 C : 0.000016508 0.000014296 -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 ... 0.0001651591 RMS gradient ... 0.0000129761 MAX gradient ... 0.0000268270 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000634134 0.000904046 0.000000000 2 C : -0.001321782 -0.001068857 0.000000000 3 C : -0.003854060 -0.004737587 0.000000000 4 C : -0.005132562 -0.000975429 0.000000000 5 C : -0.001933546 -0.001667411 0.000000000 6 C : -0.000448756 0.005552404 -0.000000000 7 C : 0.003577439 0.004179563 -0.000000000 8 C : 0.001721337 -0.005450252 -0.000000000 9 C : 0.000317374 -0.000820308 0.000000000 10 C : 0.001253270 0.001022611 0.000000000 11 C : 0.003876119 0.004714210 -0.000000000 12 C : 0.005338841 0.001117737 -0.000000000 13 C : 0.001845653 0.001791983 -0.000000000 14 C : 0.000218492 -0.004903438 0.000000000 15 C : -0.003049139 -0.004136580 -0.000000000 16 C : -0.001703810 0.005436121 -0.000000000 17 C : 0.002155148 -0.000793467 0.000000000 18 C : -0.000456409 -0.001603284 -0.000000000 19 C : -0.002054089 0.002351692 0.000000000 20 C : 0.000842914 0.004061117 -0.000000000 21 C : 0.001387513 0.003891574 -0.000000000 22 C : -0.000432679 -0.004562508 -0.000000000 23 C : -0.002690079 -0.001293541 0.000000000 24 C : -0.001609166 -0.002468845 0.000000000 25 C : 0.000293963 0.002158357 -0.000000000 26 C : 0.000514022 0.001589093 -0.000000000 27 C : 0.002004843 -0.002405233 0.000000000 28 C : 0.000579622 0.002817531 -0.000000000 29 C : -0.000724566 -0.004049208 -0.000000000 30 C : -0.001357978 -0.003811216 0.000000000 31 C : 0.000543025 0.004481121 0.000000000 32 C : 0.002719646 0.001274505 -0.000000000 33 C : 0.001543983 0.002495369 -0.000000000 34 C : -0.000496233 -0.002378847 -0.000000000 35 C : 0.002956599 0.004696246 -0.000000000 36 C : 0.001317917 0.002495443 0.000000000 37 C : 0.001180274 -0.001530593 -0.000000000 38 C : -0.000585705 -0.002864542 -0.000000000 39 C : 0.002136286 -0.005851197 0.000000000 40 C : 0.002286530 0.003534078 -0.000000000 41 C : -0.002445259 -0.002557631 0.000000000 42 C : -0.000099527 0.005278405 -0.000000000 43 C : -0.000756513 0.000585240 0.000000000 44 C : -0.003473349 0.000750920 -0.000000000 45 C : -0.003017484 -0.004719871 -0.000000000 46 C : -0.001295128 -0.002542963 0.000000000 47 C : -0.001119768 0.001530574 -0.000000000 48 C : -0.002112626 0.000792172 0.000000000 49 C : -0.002125944 0.005829567 0.000000000 50 C : -0.002226675 -0.003636427 0.000000000 51 C : 0.002291131 0.002393255 -0.000000000 52 C : -0.000010696 -0.005515531 0.000000000 53 C : 0.000771676 -0.000685589 -0.000000000 54 C : 0.003494045 -0.000694579 -0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000180372 Norm of the Cartesian gradient ... 0.0290549518 RMS gradient ... 0.0022827726 MAX gradient ... 0.0058511974 ------- TIMINGS ------- Total SCF gradient time .... 1.282 sec Densities .... 0.031 sec ( 2.4%) One electron gradient .... 0.078 sec ( 6.1%) RI-J Coulomb gradient .... 0.374 sec ( 29.2%) XC gradient .... 0.686 sec ( 53.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.840952784 Eh Current gradient norm .... 0.029054952 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 .... 0.987335728 Lowest eigenvalues of augmented Hessian: -0.002453569 0.009999997 0.009999998 0.009999999 0.009999999 Length of the computed step .... 0.160679654 The final length of the internal step .... 0.160679654 Converting the step to Cartesian space: Initial RMS(Int)= 0.0121116846 Transforming coordinates: Iter 0: RMS(Cart)= 0.0351431517 RMS(Int)= 0.0121198671 done Storing new coordinates .... done The predicted energy change is .... -0.001258457 Previously predicted energy change .... -0.000772951 Actually observed energy change .... -0.001244621 Ratio of predicted to observed change .... 1.610219994 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012446212 0.0000050000 NO RMS gradient 0.0015117077 0.0001000000 NO MAX gradient 0.0054723755 0.0003000000 NO RMS step 0.0121116846 0.0020000000 NO MAX step 0.0616875885 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0326 Max(Angles) 2.08 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 3,C 0) 11.0481 -0.000206 0.0094 11.0575 2. B(C 6,C 0) 19.9038 -0.000012 -0.0036 19.9002 3. B(C 6,C 3) 11.9826 0.000003 0.0008 11.9835 4. B(C 13,C 3) 20.7594 -0.000145 0.0087 20.7681 5. B(C 13,C 6) 22.3277 0.000364 -0.0326 22.2951 6. B(C 13,C 0) 13.8977 -0.000214 0.0197 13.9174 7. B(C 17,C 0) 1.2760 0.000305 -0.0008 1.2751 8. B(C 18,C 16) 1.2743 -0.000811 0.0007 1.2749 9. B(C 19,C 14) 1.2794 0.002093 -0.0030 1.2764 10. B(C 20,C 13) 1.2791 0.002076 -0.0029 1.2761 11. B(C 21,C 12) 1.2724 -0.002384 0.0075 1.2799 12. B(C 22,C 11) 1.2769 -0.000132 0.0041 1.2810 13. B(C 23,C 10) 1.2750 0.000080 0.0016 1.2766 14. B(C 24,C 6) 14.2262 0.000384 -0.0288 14.1974 15. B(C 24,C 3) 20.2526 0.000033 0.0024 20.2550 16. B(C 24,C 0) 20.5747 -0.000059 0.0097 20.5844 17. B(C 24,C 13) 13.2226 0.000225 -0.0169 13.2057 18. B(C 24,C 9) 1.2758 0.000423 -0.0012 1.2746 19. B(C 25,C 8) 1.2761 -0.000122 -0.0006 1.2755 20. B(C 27,C 7) 1.2747 -0.000836 0.0023 1.2770 21. B(C 28,C 6) 1.2798 0.001889 -0.0030 1.2768 22. B(C 29,C 5) 1.2792 0.002141 -0.0035 1.2758 23. B(C 30,C 4) 1.2724 -0.002194 0.0073 1.2797 24. B(C 31,C 3) 1.2769 -0.000014 0.0041 1.2810 25. B(C 32,C 2) 1.2749 0.000472 0.0014 1.2763 26. B(C 33,C 1) 1.2756 0.000834 -0.0015 1.2741 27. B(C 34,C 33) 1.2759 0.000249 0.0011 1.2770 28. B(C 34,C 2) 1.2765 0.000231 -0.0023 1.2742 29. B(C 35,C 17) 1.2756 0.000551 -0.0005 1.2751 30. B(C 35,C 1) 1.2756 -0.000127 -0.0004 1.2752 31. B(C 36,C 18) 1.2766 0.000654 -0.0005 1.2761 32. B(C 36,C 0) 1.2746 -0.000357 0.0001 1.2748 33. B(C 37,C 16) 1.2767 0.001058 -0.0017 1.2749 34. B(C 37,C 15) 1.2743 -0.000718 0.0025 1.2768 35. B(C 38,C 19) 1.2729 -0.001107 0.0037 1.2766 36. B(C 38,C 15) 1.2779 0.000816 -0.0034 1.2745 37. B(C 39,C 14) 1.2712 -0.003095 0.0055 1.2766 38. B(C 40,C 39) 1.2788 0.001064 -0.0031 1.2758 39. B(C 40,C 20) 1.2720 -0.002128 0.0071 1.2790 40. B(C 41,C 21) 1.2792 0.001995 -0.0036 1.2756 41. B(C 41,C 13) 1.2714 -0.003267 0.0064 1.2779 42. B(C 42,C 22) 1.2746 -0.000448 0.0002 1.2747 43. B(C 42,C 12) 1.2762 -0.001176 -0.0004 1.2758 44. B(C 43,C 23) 1.2775 0.000386 -0.0004 1.2771 45. B(C 43,C 11) 1.2730 -0.002217 0.0015 1.2744 46. B(C 44,C 24) 1.2760 -0.000128 0.0014 1.2774 47. B(C 44,C 10) 1.2766 -0.000099 -0.0022 1.2744 48. B(C 45,C 25) 1.2758 0.000186 -0.0003 1.2755 49. B(C 45,C 9) 1.2758 -0.000500 -0.0002 1.2756 50. B(C 46,C 26) 1.2769 0.000494 -0.0007 1.2762 51. B(C 46,C 8) 1.2750 -0.000440 -0.0002 1.2748 52. B(C 47,C 27) 1.2770 0.000896 -0.0019 1.2751 53. B(C 47,C 26) 1.2746 -0.000932 0.0004 1.2750 54. B(C 48,C 28) 1.2732 -0.001227 0.0035 1.2767 55. B(C 48,C 7) 1.2782 0.000646 -0.0036 1.2747 56. B(C 49,C 6) 1.2712 -0.003251 0.0054 1.2766 57. B(C 50,C 49) 1.2789 0.000977 -0.0034 1.2756 58. B(C 50,C 29) 1.2722 -0.001970 0.0066 1.2788 59. B(C 51,C 30) 1.2791 0.002125 -0.0037 1.2754 60. B(C 51,C 5) 1.2711 -0.003360 0.0066 1.2777 61. B(C 52,C 31) 1.2745 -0.000310 0.0001 1.2746 62. B(C 52,C 4) 1.2761 -0.001104 -0.0004 1.2757 63. B(C 53,C 32) 1.2775 0.000769 -0.0005 1.2770 64. B(C 53,C 3) 1.2729 -0.001850 0.0014 1.2743 65. A(C 17,C 0,C 36) 172.79 -0.001099 0.26 173.05 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 175.07 0.001649 -0.61 174.46 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000000 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 178.75 0.004365 -1.63 177.12 70. L(C 31,C 3,C 53,C 52, 1) 177.16 0.002828 -1.24 175.92 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 175.35 0.002318 -0.93 174.43 74. A(C 29,C 5,C 51) 173.62 0.001777 -0.68 172.93 75. A(C 28,C 6,C 49) 171.47 -0.001023 0.57 172.04 76. A(C 27,C 7,C 48) 168.95 -0.003196 1.15 170.11 77. A(C 25,C 8,C 46) 173.06 -0.000612 0.14 173.20 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000000 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.69 0.001135 -0.36 174.32 80. L(C 23,C 10,C 44,C 24, 1) 178.67 0.004325 -1.60 177.07 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000000 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 177.83 0.004277 -1.71 176.12 84. L(C 21,C 12,C 42,C 41, 1) 175.34 0.002344 -0.98 174.37 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 172.90 0.000921 -0.40 172.49 87. A(C 19,C 14,C 39) 172.17 -0.001266 0.62 172.78 88. A(C 37,C 15,C 38) 168.98 -0.002689 1.06 170.04 89. L(C 18,C 16,C 37,C 36, 1) 174.57 0.001938 -0.80 173.77 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000000 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000000 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 175.16 0.000347 -0.19 174.97 93. A(C 16,C 18,C 36) 171.51 -0.002170 0.78 172.29 94. A(C 14,C 19,C 38) 170.58 -0.000630 0.30 170.88 95. A(C 13,C 20,C 40) 172.42 -0.000319 0.16 172.58 96. A(C 12,C 21,C 41) 172.51 -0.000048 -0.04 172.47 97. A(C 11,C 22,C 42) 171.67 -0.001708 0.59 172.26 98. A(C 10,C 23,C 43) 171.52 -0.002196 0.86 172.38 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000000 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 175.65 0.001567 -0.42 175.23 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000000 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 175.20 0.000359 -0.17 175.03 103. A(C 46,C 26,C 47) 171.78 -0.002381 0.80 172.58 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000000 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 175.79 0.002007 -0.86 174.92 106. A(C 6,C 28,C 48) 170.18 -0.000817 0.34 170.52 107. A(C 5,C 29,C 50) 172.85 0.000488 -0.08 172.77 108. A(C 4,C 30,C 51) 172.73 0.000269 -0.10 172.63 109. A(C 3,C 31,C 52) 171.23 -0.002670 0.91 172.14 110. A(C 2,C 32,C 53) 171.36 -0.002513 0.98 172.34 111. L(C 1,C 33,C 34,C 2, 1) 176.25 0.001987 -0.69 175.56 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000000 0.00 180.00 113. A(C 2,C 34,C 33) 169.62 -0.003490 1.43 171.05 114. A(C 1,C 35,C 17) 171.89 -0.002264 0.88 172.78 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 174.95 0.000355 -0.24 174.71 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000000 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 175.69 0.002505 -0.95 174.73 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000000 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 178.14 0.005472 -2.08 176.06 121. A(C 14,C 39,C 40) 171.23 -0.001986 0.93 172.16 122. A(C 20,C 40,C 39) 170.23 -0.002981 1.22 171.44 123. A(C 13,C 41,C 21) 173.38 0.000551 -0.28 173.10 124. A(C 12,C 42,C 22) 173.48 -0.000383 0.07 173.56 125. A(C 11,C 43,C 23) 172.33 -0.001779 0.70 173.03 126. A(C 10,C 44,C 24) 169.28 -0.003865 1.61 170.89 127. A(C 9,C 45,C 25) 171.72 -0.002622 1.04 172.76 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 175.23 0.000478 -0.29 174.94 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000000 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 174.77 0.001537 -0.74 174.03 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 177.92 0.005108 -2.00 175.92 134. A(C 6,C 49,C 50) 171.02 -0.001609 0.83 171.85 135. A(C 29,C 50,C 49) 170.40 -0.002332 1.03 171.43 136. A(C 5,C 51,C 30) 173.83 0.001233 -0.49 173.35 137. A(C 4,C 52,C 31) 173.24 -0.000856 0.27 173.51 138. A(C 3,C 53,C 32) 171.92 -0.002636 1.02 172.93 139. D(C 18,C 16,C 15,C 38) 0.00 0.000000 0.00 0.00 140. D(C 16,C 18,C 0,C 17) 0.00 0.000000 0.00 0.00 141. D(C 14,C 19,C 15,C 37) 0.00 0.000000 -0.00 -0.00 142. D(C 38,C 19,C 14,C 39) -0.00 0.000000 -0.00 -0.00 143. D(C 40,C 20,C 13,C 41) -0.00 -0.000000 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) 0.00 0.000000 -0.00 0.00 145. D(C 7,C 27,C 26,C 46) 0.00 0.000000 -0.00 -0.00 146. D(C 6,C 28,C 7,C 27) 0.00 0.000000 -0.00 -0.00 147. D(C 48,C 28,C 6,C 49) -0.00 0.000000 -0.00 -0.00 148. D(C 50,C 29,C 5,C 51) 0.00 -0.000000 0.00 0.00 149. D(C 33,C 34,C 32,C 53) -0.00 -0.000000 0.00 0.00 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000000 -0.00 -0.00 151. D(C 17,C 35,C 33,C 34) -0.00 -0.000000 -0.00 -0.00 152. D(C 1,C 35,C 0,C 36) -0.00 0.000000 -0.00 -0.00 153. D(C 15,C 37,C 18,C 36) 0.00 0.000000 0.00 0.00 154. D(C 40,C 39,C 14,C 19) 0.00 0.000000 0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 0.000000 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 -0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) 0.00 -0.000000 0.00 0.00 158. D(C 21,C 41,C 13,C 20) 0.00 -0.000000 0.00 0.00 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000000 0.00 0.00 160. D(C 22,C 42,C 21,C 41) -0.00 -0.000000 0.00 -0.00 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000000 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.00 -0.000000 0.00 0.00 163. D(C 24,C 44,C 23,C 43) 0.00 0.000000 0.00 0.00 164. D(C 10,C 44,C 9,C 45) -0.00 0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) -0.00 0.000000 -0.00 -0.00 166. D(C 9,C 45,C 8,C 46) -0.00 0.000000 -0.00 -0.00 167. D(C 26,C 47,C 7,C 48) 0.00 0.000000 -0.00 0.00 168. D(C 50,C 49,C 6,C 28) 0.00 0.000000 0.00 0.00 169. D(C 49,C 50,C 29,C 5) -0.00 0.000000 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) -0.00 0.000000 -0.00 -0.00 171. D(C 5,C 51,C 30,C 4) -0.00 -0.000000 0.00 -0.00 172. D(C 30,C 51,C 5,C 29) -0.00 -0.000000 -0.00 -0.00 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000000 0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.00 -0.000000 0.00 0.00 175. D(C 3,C 53,C 32,C 2) 0.00 -0.000000 0.00 0.00 176. D(C 32,C 53,C 31,C 52) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.271 %) Internal coordinates : 0.000 s ( 0.569 %) B/P matrices and projection : 0.005 s (49.413 %) Hessian update/contruction : 0.001 s ( 5.370 %) Making the step : 0.003 s (25.000 %) Converting the step to Cartesian: 0.000 s ( 3.818 %) Storing new data : 0.000 s ( 0.361 %) Checking convergence : 0.000 s ( 0.875 %) Final printing : 0.002 s (14.314 %) Total time : 0.011 s Time for energy+gradient : 136.842 s Time for complete geometry iter : 150.219 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.547512 10.684552 -0.000000 C 3.203079 10.009140 -0.000000 C 6.559284 8.210975 -0.000000 C 9.205462 5.474163 -0.000000 C 10.832667 2.027594 0.000000 C 11.206869 -1.767886 0.000000 C 9.477216 -6.506215 0.000000 C 6.648868 -9.058241 0.000000 C 0.547301 -10.656722 -0.000000 C -3.210110 -10.012823 -0.000000 C -6.567757 -8.218054 -0.000000 C -9.206446 -5.472820 -0.000000 C -10.849351 -2.032813 0.000000 C -11.228117 1.761600 0.000000 C -9.438942 6.479383 0.000000 C -6.635314 9.059752 0.000000 C -4.313787 10.112840 -0.000000 C 0.723864 10.585858 -0.000000 C -3.085393 10.454408 -0.000000 C -8.618577 7.457354 0.000000 C -11.029410 3.022205 0.000000 C -11.137835 -0.785748 0.000000 C -9.900703 -4.396214 0.000000 C -7.563542 -7.419124 -0.000000 C -4.392817 -9.537468 -0.000000 C -0.725141 -10.567759 -0.000000 C 3.084989 -10.420462 -0.000000 C 5.503877 -9.623718 0.000000 C 8.652191 -7.480741 0.000000 C 11.022392 -3.030314 0.000000 C 11.115124 0.779347 0.000000 C 9.896944 4.395796 -0.000000 C 7.558153 7.416273 -0.000000 C 4.382467 9.526750 -0.000000 C 5.523565 8.953287 -0.000000 C 1.981669 10.375753 -0.000000 C -1.821113 10.628253 -0.000000 C -5.497861 9.639981 0.000000 C -7.653606 8.293203 0.000000 C -10.130240 5.406036 0.000000 C -10.668444 4.249294 0.000000 C -11.259886 0.484058 0.000000 C -10.441252 -3.241665 0.000000 C -8.445062 -6.494911 -0.000000 C -5.534166 -8.963749 -0.000000 C -1.985145 -10.368950 -0.000000 C 1.820653 -10.594645 -0.000000 C 4.315103 -10.085059 -0.000000 C 7.677837 -8.305843 0.000000 C 10.158805 -5.426769 0.000000 C 10.679868 -4.262422 0.000000 C 11.234872 -0.490466 0.000000 C 10.431710 3.238673 0.000000 C 8.442700 6.495070 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.034649 20.190877 -0.000000 1 C 6.0000 0 12.011 6.052941 18.914534 -0.000000 2 C 6.0000 0 12.011 12.395250 15.516495 -0.000000 3 C 6.0000 0 12.011 17.395803 10.344668 -0.000000 4 C 6.0000 0 12.011 20.470775 3.831597 0.000000 5 C 6.0000 0 12.011 21.177914 -3.340821 0.000000 6 C 6.0000 0 12.011 17.909343 -12.294964 0.000000 7 C 6.0000 0 12.011 12.564539 -17.117594 0.000000 8 C 6.0000 0 12.011 1.034249 -20.138286 -0.000000 9 C 6.0000 0 12.011 -6.066228 -18.921493 -0.000000 10 C 6.0000 0 12.011 -12.411262 -15.529872 -0.000000 11 C 6.0000 0 12.011 -17.397661 -10.342132 -0.000000 12 C 6.0000 0 12.011 -20.502301 -3.841461 0.000000 13 C 6.0000 0 12.011 -21.218066 3.328941 0.000000 14 C 6.0000 0 12.011 -17.837016 12.244260 0.000000 15 C 6.0000 0 12.011 -12.538926 17.120451 0.000000 16 C 6.0000 0 12.011 -8.151875 19.110498 -0.000000 17 C 6.0000 0 12.011 1.367905 20.004372 -0.000000 18 C 6.0000 0 12.011 -5.830548 19.755969 -0.000000 19 C 6.0000 0 12.011 -16.286750 14.092357 0.000000 20 C 6.0000 0 12.011 -20.842565 5.711140 0.000000 21 C 6.0000 0 12.011 -21.047458 -1.484848 0.000000 22 C 6.0000 0 12.011 -18.709617 -8.307640 0.000000 23 C 6.0000 0 12.011 -14.293024 -14.020112 -0.000000 24 C 6.0000 0 12.011 -8.301221 -18.023202 -0.000000 25 C 6.0000 0 12.011 -1.370318 -19.970170 -0.000000 26 C 6.0000 0 12.011 5.829785 -19.691820 -0.000000 27 C 6.0000 0 12.011 10.400820 -18.186192 0.000000 28 C 6.0000 0 12.011 16.350272 -14.136551 0.000000 29 C 6.0000 0 12.011 20.829303 -5.726463 0.000000 30 C 6.0000 0 12.011 21.004541 1.472752 0.000000 31 C 6.0000 0 12.011 18.702514 8.306850 -0.000000 32 C 6.0000 0 12.011 14.282838 14.014725 -0.000000 33 C 6.0000 0 12.011 8.281662 18.002949 -0.000000 34 C 6.0000 0 12.011 10.438024 16.919260 -0.000000 35 C 6.0000 0 12.011 3.744811 19.607332 -0.000000 36 C 6.0000 0 12.011 -3.441405 20.084488 -0.000000 37 C 6.0000 0 12.011 -10.389451 18.216925 0.000000 38 C 6.0000 0 12.011 -14.463220 15.671882 0.000000 39 C 6.0000 0 12.011 -19.143379 10.215927 0.000000 40 C 6.0000 0 12.011 -20.160438 8.030003 0.000000 41 C 6.0000 0 12.011 -21.278101 0.914736 0.000000 42 C 6.0000 0 12.011 -19.731107 -6.125858 0.000000 43 C 6.0000 0 12.011 -15.958854 -12.273602 -0.000000 44 C 6.0000 0 12.011 -10.458058 -16.939030 -0.000000 45 C 6.0000 0 12.011 -3.751381 -19.594477 -0.000000 46 C 6.0000 0 12.011 3.440536 -20.020977 -0.000000 47 C 6.0000 0 12.011 8.154363 -19.058000 -0.000000 48 C 6.0000 0 12.011 14.509009 -15.695769 0.000000 49 C 6.0000 0 12.011 19.197360 -10.255106 0.000000 50 C 6.0000 0 12.011 20.182026 -8.054810 0.000000 51 C 6.0000 0 12.011 21.230832 -0.926846 0.000000 52 C 6.0000 0 12.011 19.713075 6.120205 0.000000 53 C 6.0000 0 12.011 15.954391 12.273903 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.810920348893 0.00000000 0.00000000 C 2 1 0 3.807559527094 162.02728207 0.00000000 C 3 2 1 3.806889204862 162.21660958 0.00000000 C 4 3 2 3.811381841240 161.23768446 0.00000000 C 5 4 3 3.813882032754 160.35759840 0.00000000 C 6 5 4 5.044150826036 154.31549355 0.00000000 C 7 6 5 3.809513360125 152.11384381 0.00000000 C 8 7 6 6.307476265773 152.62034725 0.00000000 C 9 8 7 3.812183372967 155.59544003 0.00000000 C 10 9 8 3.807228656495 161.59828586 0.00000000 C 11 10 9 3.807753471652 161.99220113 0.00000000 C 12 11 10 3.812188845843 161.66227372 0.00000000 C 13 12 11 3.813271129328 160.17193904 0.00000000 C 14 13 12 5.045654364303 153.53073741 0.00000000 C 15 14 13 3.810332888455 153.39422162 0.00000000 C 16 15 14 2.549212109182 161.77446067 0.00000000 C 1 2 3 1.275201488897 5.76964381 180.00000000 C 17 16 15 1.274997851579 171.13924542 0.00000000 C 15 14 13 1.276489984181 160.77732921 0.00000000 C 14 13 12 1.276169906690 165.34176292 0.00000000 C 13 12 11 1.279998794376 167.49659022 0.00000000 C 12 11 10 1.281044648945 168.94993485 0.00000000 C 11 10 9 1.276666761743 169.38541325 0.00000000 C 10 9 8 1.274660184232 167.82795054 0.00000000 C 9 8 7 1.275548464761 161.32029490 0.00000000 C 9 8 7 2.548662496253 9.36144179 179.99999915 C 8 7 6 1.277015440723 164.22340133 0.00000000 C 7 6 5 1.276858034146 159.80288436 0.00000000 C 6 5 4 1.275835336787 166.05560694 0.00000000 C 5 4 3 1.279806017990 167.47724084 0.00000000 C 4 3 2 1.281023678060 168.63383564 0.00000000 C 3 2 1 1.276436837822 169.67536966 0.00000000 C 2 1 18 1.274228017675 167.96309396 180.00000000 C 3 2 1 1.274260808007 7.44838740 180.00000000 C 18 1 19 1.275231814530 174.95567908 0.00000000 C 1 2 3 1.274844087655 167.26043673 0.00000000 C 17 16 15 1.275000774384 2.63067566 180.00000000 C 16 15 14 1.274565601638 5.65378733 180.00000000 C 15 14 13 1.276701777021 12.01509005 180.00000000 C 40 15 20 1.275819082736 172.16761492 0.00000000 C 22 13 23 1.275657253968 172.46511388 0.00000000 C 23 12 24 1.274824015173 172.27231721 0.00000000 C 12 11 10 1.274509279940 7.18281713 180.00000000 C 11 10 9 1.274508413917 7.68301894 180.00000000 C 26 9 8 1.275591999593 175.03290780 0.00000000 C 9 8 7 1.274864395884 11.88933968 180.00000000 C 27 9 47 1.275019503565 170.06737674 180.00000000 C 8 7 6 1.274707622361 5.88520966 180.00000000 C 7 6 5 1.276623505962 12.21551415 180.00000085 C 50 7 29 1.275621366749 171.83990237 0.00000000 C 31 5 32 1.275446003548 172.63694799 0.00000000 C 32 4 33 1.274718869015 172.13484998 0.00000000 C 4 3 2 1.274385140915 7.27044880 180.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.201595777595 0.00000000 0.00000000 C 2 1 0 7.195244744810 162.02728207 0.00000000 C 3 2 1 7.193978019371 162.21660958 0.00000000 C 4 3 2 7.202467871744 161.23768446 0.00000000 C 5 4 3 7.207192548989 160.35759840 0.00000000 C 6 5 4 9.532063639401 154.31549355 0.00000000 C 7 6 5 7.198936954151 152.11384381 0.00000000 C 8 7 6 11.919402738519 152.62034725 0.00000000 C 9 8 7 7.203982547196 155.59544003 0.00000000 C 10 9 8 7.194619489992 161.59828586 0.00000000 C 11 10 9 7.195611246910 161.99220113 0.00000000 C 12 11 10 7.203992889433 161.66227372 0.00000000 C 13 12 11 7.206038108819 160.17193904 0.00000000 C 14 13 12 9.534904914957 153.53073741 0.00000000 C 15 14 13 7.200485638253 153.39422162 0.00000000 C 16 15 14 4.817312743629 161.77446067 0.00000000 C 1 2 3 2.409781579585 5.76964381 180.00000000 C 17 16 15 2.409396760823 171.13924542 0.00000000 C 15 14 13 2.412216482795 160.77732921 0.00000000 C 14 13 12 2.411611623996 165.34176292 0.00000000 C 13 12 11 2.418847173121 167.49659022 0.00000000 C 12 11 10 2.420823551831 168.94993485 0.00000000 C 11 10 9 2.412550543975 169.38541325 0.00000000 C 10 9 8 2.408758662012 167.82795054 0.00000000 C 9 8 7 2.410437268942 161.32029490 0.00000000 C 9 8 7 4.816274125714 9.36144179 179.99999915 C 8 7 6 2.413209451755 164.22340133 0.00000000 C 7 6 5 2.412911996434 159.80288436 0.00000000 C 6 5 4 2.410979378507 166.05560694 0.00000000 C 5 4 3 2.418482878546 167.47724084 0.00000000 C 4 3 2 2.420783922602 168.63383564 0.00000000 C 3 2 1 2.412116050732 169.67536966 0.00000000 C 2 1 18 2.407941985576 167.96309396 180.00000000 C 3 2 1 2.408003950322 7.44838740 180.00000000 C 18 1 19 2.409838886726 174.95567908 0.00000000 C 1 2 3 2.409106189117 167.26043673 0.00000000 C 17 16 15 2.409402284123 2.63067566 180.00000000 C 16 15 14 2.408579926813 5.65378733 180.00000000 C 15 14 13 2.412616713260 12.01509005 180.00000000 C 40 15 20 2.410948662802 172.16761492 0.00000000 C 22 13 23 2.410642850750 172.46511388 0.00000000 C 23 12 24 2.409068257624 172.27231721 0.00000000 C 12 11 10 2.408473494227 7.18281713 180.00000000 C 11 10 9 2.408471857681 7.68301894 180.00000000 C 26 9 8 2.410519537852 175.03290780 0.00000000 C 9 8 7 2.409144566107 11.88933968 180.00000000 C 27 9 47 2.409437677147 170.06737674 180.00000000 C 8 7 6 2.408848307085 5.88520966 180.00000000 C 7 6 5 2.412468802395 12.21551415 180.00000085 C 50 7 29 2.410575033733 171.83990237 0.00000000 C 31 5 32 2.410243645310 172.63694799 0.00000000 C 32 4 33 2.408869560181 172.13484998 0.00000000 C 4 3 2 2.408238905468 7.27044880 180.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29102 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71626 la=0 lb=0: 8308 shell pairs la=1 lb=0: 11552 shell pairs la=1 lb=1: 4054 shell pairs la=2 lb=0: 2812 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.17 MB left = 7453.83 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.482334560905 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.333e-08 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.968e-06 Time for construction of square roots ... 0.160 sec Total time needed ... 0.319 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327347 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 (C54.en.tmp) **** Finished Guess after 11.7 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8040867564800465 0.00e+00 2.07e-03 5.86e-03 3.82e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8101093708614826 -6.02e-03 1.73e-03 4.52e-03 2.70e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8144841770204039 -4.37e-03 1.26e-03 3.02e-03 1.89e-02 0.700 1.4 4 -2055.8175446991804165 -3.06e-03 3.01e-03 7.23e-03 1.32e-02 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2055.8246911517949229 -7.15e-03 1.23e-04 3.91e-04 1.91e-04 1.9 *** Restarting incremental Fock matrix formation *** 6 -2055.8246952834265358 -4.13e-06 1.46e-04 3.32e-04 3.02e-04 1.2 7 -2055.8246896624718829 5.62e-06 9.82e-05 2.40e-04 6.19e-04 1.4 8 -2055.8247023501958211 -1.27e-05 5.77e-05 1.90e-04 3.88e-05 1.2 9 -2055.8247023526278099 -2.43e-09 2.48e-05 1.05e-04 4.41e-05 1.2 10 -2055.8247028965720347 -5.44e-07 1.54e-05 5.69e-05 1.90e-05 1.3 11 -2055.8247028171167585 7.95e-08 9.11e-06 3.27e-05 4.01e-05 1.3 12 -2055.8247029174822273 -1.00e-07 5.21e-06 1.76e-05 4.79e-06 1.8 13 -2055.8247029052440666 1.22e-08 3.35e-06 1.04e-05 1.17e-05 1.5 14 -2055.8247029198441851 -1.46e-08 1.88e-06 7.74e-06 1.66e-06 1.5 15 -2055.8247029189274144 9.17e-10 1.14e-06 5.52e-06 2.48e-06 1.5 16 -2055.8247029202207159 -1.29e-09 5.57e-07 2.24e-06 3.57e-07 1.9 17 -2055.8247029200861107 1.35e-10 3.71e-07 1.45e-06 8.95e-07 1.7 18 -2055.8247029202525482 -1.66e-10 1.97e-07 6.92e-07 1.65e-07 1.7 19 -2055.8247029202261729 2.64e-11 1.15e-07 4.64e-07 2.49e-07 1.8 20 -2055.8247029202279919 -1.82e-12 1.07e-07 2.41e-07 7.60e-08 1.8 21 -2055.8247029202534577 -2.55e-11 5.75e-08 1.68e-07 1.17e-07 1.9 22 -2055.8247029202398153 1.36e-11 9.19e-08 1.68e-07 3.67e-08 2.0 23 -2055.8247029202416343 -1.82e-12 4.58e-08 1.07e-07 4.62e-08 2.0 24 -2055.8247029202416343 0.00e+00 5.86e-08 1.12e-07 1.40e-08 2.1 ***Energy convergence achieved*** 25 -2055.8247029202434533 -1.82e-12 2.76e-08 5.53e-08 1.98e-08 2.1 *** Restarting incremental Fock matrix formation *** 26 -2055.8247029202489102 -5.46e-12 2.16e-08 5.98e-08 4.63e-09 2.8 27 -2055.8247029202361773 1.27e-11 8.31e-09 1.80e-08 1.02e-08 2.2 28 -2055.8247029202416343 -5.46e-12 4.12e-09 7.55e-09 3.27e-09 2.2 29 -2055.8247029202470912 -5.46e-12 1.06e-09 2.47e-09 2.04e-09 2.4 30 -2055.8247029202425438 4.55e-12 1.61e-09 2.90e-09 1.09e-09 2.4 31 -2055.8247029202389058 3.64e-12 1.71e-09 3.03e-09 1.00e-09 2.4 32 -2055.8247029202480007 -9.09e-12 0.00e+00 0.00e+00 9.98e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 33 -2055.8247029202480007 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.3 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 33 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82470292024800 Eh -55941.83419 eV Components: Nuclear Repulsion : 3316.48233456090520 Eh 90246.07235 eV Electronic Energy : -5372.30703748115411 Eh -146187.90654 eV One Electron Energy: -9351.22861251711402 Eh -254459.86704 eV Two Electron Energy: 3978.92157503596036 Eh 108271.96050 eV Virial components: Potential Energy : -4103.02622414706457 Eh -111649.01969 eV Kinetic Energy : 2047.20152122681702 Eh 55707.18549 eV Virial Ratio : 2.00421218019038 DFT components: N(Alpha) : 161.999999433085 electrons N(Beta) : 161.999999433085 electrons N(Total) : 323.999998866171 electrons E(X) : -280.258468123925 Eh E(C) : -10.569825177524 Eh E(XC) : -290.828293301448 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 1.9102e-04 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9811e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 10 sec Finished LeanSCF after 70.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020628798 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811891 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.842519827111 ------------------------- -------------------- ************************************************************ * 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 : 0.000000319 0.000020932 0.000000000 2 C : 0.000006455 0.000018630 -0.000000000 3 C : 0.000011579 0.000015281 -0.000000000 4 C : 0.000016708 0.000011402 -0.000000000 5 C : 0.000020760 0.000005732 0.000000000 6 C : 0.000024022 -0.000001874 0.000000000 7 C : 0.000021652 -0.000015868 0.000000000 8 C : 0.000012345 -0.000020640 0.000000000 9 C : -0.000000167 -0.000020385 -0.000000000 10 C : -0.000006478 -0.000019088 -0.000000000 11 C : -0.000011773 -0.000015417 -0.000000000 12 C : -0.000016327 -0.000011150 0.000000000 13 C : -0.000020951 -0.000005949 0.000000000 14 C : -0.000024847 0.000002154 0.000000000 15 C : -0.000020536 0.000015121 0.000000000 16 C : -0.000012652 0.000020405 -0.000000000 17 C : -0.000006960 0.000020836 0.000000000 18 C : 0.000002534 0.000019903 -0.000000000 19 C : -0.000004455 0.000021537 0.000000000 20 C : -0.000018091 0.000017480 0.000000000 21 C : -0.000025058 0.000005659 0.000000000 22 C : -0.000022815 -0.000003599 0.000000000 23 C : -0.000018751 -0.000010001 0.000000000 24 C : -0.000014286 -0.000015089 -0.000000000 25 C : -0.000008450 -0.000018111 -0.000000000 26 C : -0.000002324 -0.000019688 -0.000000000 27 C : 0.000004231 -0.000020710 -0.000000000 28 C : 0.000009021 -0.000019785 0.000000000 29 C : 0.000018786 -0.000018380 0.000000000 30 C : 0.000024724 -0.000005221 0.000000000 31 C : 0.000022251 0.000003411 0.000000000 32 C : 0.000019099 0.000010095 -0.000000000 33 C : 0.000014281 0.000015216 -0.000000000 34 C : 0.000008233 0.000017512 -0.000000000 35 C : 0.000010687 0.000017829 -0.000000000 36 C : 0.000004585 0.000019914 -0.000000000 37 C : -0.000002073 0.000020789 0.000000000 38 C : -0.000009467 0.000020067 -0.000000000 39 C : -0.000014387 0.000017949 -0.000000000 40 C : -0.000023010 0.000012588 0.000000000 41 C : -0.000024748 0.000009310 0.000000000 42 C : -0.000023860 -0.000000901 0.000000000 43 C : -0.000019830 -0.000008073 0.000000000 44 C : -0.000015619 -0.000013427 -0.000000000 45 C : -0.000010954 -0.000018246 -0.000000000 46 C : -0.000004433 -0.000020071 -0.000000000 47 C : 0.000002050 -0.000020004 -0.000000000 48 C : 0.000006564 -0.000020173 -0.000000000 49 C : 0.000014531 -0.000018667 0.000000000 50 C : 0.000023937 -0.000012782 0.000000000 51 C : 0.000025100 -0.000009027 0.000000000 52 C : 0.000023032 0.000000904 0.000000000 53 C : 0.000019976 0.000007982 0.000000000 54 C : 0.000015834 0.000013685 -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 ... 0.0001645578 RMS gradient ... 0.0000129289 MAX gradient ... 0.0000251000 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000286808 0.000750966 0.000000000 2 C : -0.000042681 -0.000755239 0.000000000 3 C : -0.005003831 -0.001126826 0.000000000 4 C : -0.006556673 0.004907345 -0.000000000 5 C : -0.002324970 0.004538462 0.000000000 6 C : -0.000057631 -0.001088768 -0.000000000 7 C : 0.000564190 0.000360477 0.000000000 8 C : 0.003693320 -0.002029458 0.000000000 9 C : 0.000649116 -0.000771934 0.000000000 10 C : 0.000060263 0.000678925 0.000000000 11 C : 0.004929786 0.001167652 0.000000000 12 C : 0.006613055 -0.004788916 -0.000000000 13 C : 0.002318692 -0.004540154 -0.000000000 14 C : -0.000240575 0.000902396 0.000000000 15 C : 0.000113640 -0.000202717 0.000000000 16 C : -0.003683786 0.002023836 -0.000000000 17 C : 0.001231444 -0.000266504 0.000000000 18 C : -0.000545764 -0.001241195 -0.000000000 19 C : -0.002338397 0.001135801 0.000000000 20 C : -0.001257893 0.001814079 0.000000000 21 C : -0.000614429 -0.002481358 -0.000000000 22 C : -0.002096018 0.004628045 -0.000000000 23 C : -0.005886385 0.005970857 0.000000000 24 C : -0.001467317 -0.001386724 0.000000000 25 C : 0.002683737 0.000403042 0.000000000 26 C : 0.000653587 0.001182637 -0.000000000 27 C : 0.002307584 -0.001111966 0.000000000 28 C : -0.001632738 0.001161775 -0.000000000 29 C : 0.001182232 -0.001953401 0.000000000 30 C : 0.000502619 0.002651801 0.000000000 31 C : 0.002068188 -0.004709012 0.000000000 32 C : 0.005900678 -0.006031816 0.000000000 33 C : 0.001354704 0.001467364 -0.000000000 34 C : -0.002999091 -0.000526580 0.000000000 35 C : 0.004624357 0.001486392 -0.000000000 36 C : 0.001014970 0.001326746 -0.000000000 37 C : 0.001950154 -0.001057143 -0.000000000 38 C : 0.001579958 -0.001159922 -0.000000000 39 C : 0.004119911 -0.001556944 -0.000000000 40 C : -0.000175843 -0.000403559 -0.000000000 41 C : 0.000083530 0.003674398 0.000000000 42 C : 0.000024873 -0.001678059 0.000000000 43 C : 0.000434539 -0.001716088 0.000000000 44 C : -0.002371495 0.000697969 -0.000000000 45 C : -0.004703913 -0.001504211 -0.000000000 46 C : -0.000972962 -0.001383650 -0.000000000 47 C : -0.001941619 0.001058314 -0.000000000 48 C : -0.001278121 0.000277228 0.000000000 49 C : -0.004168205 0.001588746 -0.000000000 50 C : 0.000258963 0.000586870 -0.000000000 51 C : -0.000141485 -0.003629875 0.000000000 52 C : -0.000069510 0.001737815 0.000000000 53 C : -0.000396515 0.001608581 -0.000000000 54 C : 0.002336566 -0.000686503 -0.000000000 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0000027813 Norm of the Cartesian gradient ... 0.0265088349 RMS gradient ... 0.0020827308 MAX gradient ... 0.0066130547 ------- TIMINGS ------- Total SCF gradient time .... 1.273 sec Densities .... 0.029 sec ( 2.3%) One electron gradient .... 0.079 sec ( 6.2%) RI-J Coulomb gradient .... 0.380 sec ( 29.8%) XC gradient .... 0.668 sec ( 52.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.842519827 Eh Current gradient norm .... 0.026508835 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 .... 0.993292113 Lowest eigenvalues of augmented Hessian: -0.000821417 0.009999997 0.009999998 0.009999999 0.009999999 Length of the computed step .... 0.116412964 The final length of the internal step .... 0.116412964 Converting the step to Cartesian space: Initial RMS(Int)= 0.0087749573 Transforming coordinates: Iter 0: RMS(Cart)= 0.0202936599 RMS(Int)= 0.0087745505 done Storing new coordinates .... done The predicted energy change is .... -0.000416274 Previously predicted energy change .... -0.001258457 Actually observed energy change .... -0.001567043 Ratio of predicted to observed change .... 1.245209102 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0015670427 0.0000050000 NO RMS gradient 0.0014069880 0.0001000000 NO MAX gradient 0.0066310841 0.0003000000 NO RMS step 0.0087749573 0.0020000000 NO MAX step 0.0578263906 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0306 Max(Angles) 1.33 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0575 -0.000133 0.0048 11.0623 2. B(C 6,C 0) 19.9002 0.000211 -0.0082 19.8920 3. B(C 6,C 3) 11.9835 0.000339 -0.0044 11.9790 4. B(C 13,C 3) 20.7681 0.000058 0.0025 20.7706 5. B(C 13,C 6) 22.2950 0.000529 -0.0306 22.2644 6. B(C 13,C 0) 13.9174 -0.000172 0.0143 13.9317 7. B(C 17,C 0) 1.2752 -0.000827 -0.0000 1.2752 8. B(C 18,C 16) 1.2750 -0.001260 0.0009 1.2759 9. B(C 19,C 14) 1.2765 0.001333 -0.0020 1.2745 10. B(C 20,C 13) 1.2762 0.001823 -0.0021 1.2740 11. B(C 21,C 12) 1.2800 0.005275 0.0011 1.2811 12. B(C 22,C 11) 1.2810 0.006595 -0.0014 1.2797 13. B(C 23,C 10) 1.2767 0.001134 0.0000 1.2767 14. B(C 24,C 6) 14.1974 0.000245 -0.0207 14.1767 15. B(C 24,C 3) 20.2549 0.000200 0.0002 20.2552 16. B(C 24,C 0) 20.5844 0.000050 0.0059 20.5903 17. B(C 24,C 13) 13.2057 0.000446 -0.0177 13.1880 18. B(C 24,C 9) 1.2747 -0.000956 -0.0001 1.2746 19. B(C 25,C 8) 1.2755 -0.000723 -0.0001 1.2754 20. B(C 27,C 7) 1.2770 0.000558 0.0006 1.2776 21. B(C 28,C 6) 1.2769 0.001306 -0.0021 1.2747 22. B(C 29,C 5) 1.2758 0.000716 -0.0021 1.2738 23. B(C 30,C 4) 1.2798 0.005060 0.0011 1.2809 24. B(C 31,C 3) 1.2810 0.006631 -0.0014 1.2797 25. B(C 32,C 2) 1.2764 0.001344 0.0000 1.2765 26. B(C 33,C 1) 1.2742 -0.001305 0.0000 1.2743 27. B(C 34,C 33) 1.2771 0.001158 -0.0002 1.2769 28. B(C 34,C 2) 1.2743 -0.001985 0.0000 1.2743 29. B(C 35,C 17) 1.2752 -0.000452 -0.0000 1.2752 30. B(C 35,C 1) 1.2752 -0.001142 0.0003 1.2755 31. B(C 36,C 18) 1.2762 0.000810 -0.0008 1.2754 32. B(C 36,C 0) 1.2748 -0.001017 0.0006 1.2754 33. B(C 37,C 16) 1.2750 -0.000124 -0.0008 1.2742 34. B(C 37,C 15) 1.2769 0.000776 0.0007 1.2776 35. B(C 38,C 19) 1.2766 0.001019 0.0012 1.2778 36. B(C 38,C 15) 1.2746 -0.001228 -0.0009 1.2736 37. B(C 39,C 14) 1.2767 0.001260 0.0016 1.2783 38. B(C 40,C 39) 1.2758 0.000808 -0.0018 1.2740 39. B(C 40,C 20) 1.2791 0.004321 0.0015 1.2806 40. B(C 41,C 21) 1.2757 0.000355 -0.0018 1.2738 41. B(C 41,C 13) 1.2779 0.002083 0.0017 1.2796 42. B(C 42,C 22) 1.2748 -0.001568 0.0008 1.2756 43. B(C 42,C 12) 1.2759 0.000256 -0.0008 1.2751 44. B(C 43,C 23) 1.2772 0.000869 -0.0010 1.2762 45. B(C 43,C 11) 1.2745 -0.001111 0.0009 1.2754 46. B(C 44,C 24) 1.2774 0.001144 -0.0002 1.2772 47. B(C 44,C 10) 1.2745 -0.002087 -0.0001 1.2744 48. B(C 45,C 25) 1.2756 -0.000216 -0.0002 1.2754 49. B(C 45,C 9) 1.2757 -0.000854 0.0001 1.2758 50. B(C 46,C 26) 1.2763 0.000434 -0.0008 1.2755 51. B(C 46,C 8) 1.2749 -0.001386 0.0005 1.2754 52. B(C 47,C 27) 1.2752 -0.000418 -0.0008 1.2743 53. B(C 47,C 26) 1.2750 -0.001605 0.0008 1.2759 54. B(C 48,C 28) 1.2768 0.000839 0.0011 1.2779 55. B(C 48,C 7) 1.2747 -0.001482 -0.0010 1.2737 56. B(C 49,C 6) 1.2766 0.000650 0.0016 1.2783 57. B(C 50,C 49) 1.2756 -0.000059 -0.0017 1.2739 58. B(C 50,C 29) 1.2788 0.003398 0.0015 1.2803 59. B(C 51,C 30) 1.2754 0.000039 -0.0018 1.2737 60. B(C 51,C 5) 1.2777 0.001801 0.0017 1.2794 61. B(C 52,C 31) 1.2747 -0.001617 0.0007 1.2755 62. B(C 52,C 4) 1.2757 0.000069 -0.0008 1.2750 63. B(C 53,C 32) 1.2771 0.001229 -0.0010 1.2762 64. B(C 53,C 3) 1.2744 -0.000710 0.0010 1.2754 65. A(C 17,C 0,C 36) 173.03 -0.000177 0.14 173.17 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 174.46 0.000844 -0.40 174.06 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000000 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 177.12 0.003033 -1.14 175.98 70. L(C 31,C 3,C 53,C 52, 1) 175.90 0.002889 -0.89 175.01 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 174.43 0.000517 -0.58 173.85 74. A(C 29,C 5,C 51) 172.94 -0.000480 -0.35 172.60 75. A(C 28,C 6,C 49) 172.02 0.001023 0.29 172.31 76. A(C 27,C 7,C 48) 170.11 -0.002167 0.84 170.95 77. A(C 25,C 8,C 46) 173.21 -0.000448 0.10 173.31 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000000 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.31 0.001190 -0.24 174.07 80. L(C 23,C 10,C 44,C 24, 1) 177.07 0.002612 -1.10 175.97 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000000 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 176.13 0.001582 -1.11 175.02 84. L(C 21,C 12,C 42,C 41, 1) 174.37 0.000866 -0.63 173.74 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 172.47 0.001495 -0.28 172.19 87. A(C 19,C 14,C 39) 172.79 -0.000406 0.36 173.15 88. A(C 37,C 15,C 38) 170.06 -0.002679 0.84 170.90 89. L(C 18,C 16,C 37,C 36, 1) 173.77 0.000549 -0.47 173.30 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000000 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000000 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 174.96 0.000854 -0.21 174.74 93. A(C 16,C 18,C 36) 172.29 -0.001315 0.52 172.81 94. A(C 14,C 19,C 38) 170.89 -0.001313 0.31 171.20 95. A(C 13,C 20,C 40) 172.57 0.000742 0.06 172.63 96. A(C 12,C 21,C 41) 172.47 -0.000374 0.01 172.48 97. A(C 11,C 22,C 42) 172.27 -0.002011 0.44 172.71 98. A(C 10,C 23,C 43) 172.39 -0.001870 0.60 172.99 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000000 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 175.21 0.002009 -0.32 174.89 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000000 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 175.03 0.000729 -0.18 174.86 103. A(C 46,C 26,C 47) 172.59 -0.001381 0.51 173.11 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 174.93 0.001325 -0.60 174.33 106. A(C 6,C 28,C 48) 170.51 -0.000274 0.30 170.81 107. A(C 5,C 29,C 50) 172.78 -0.000503 -0.03 172.75 108. A(C 4,C 30,C 51) 172.64 -0.001295 0.03 172.67 109. A(C 3,C 31,C 52) 172.13 -0.001272 0.61 172.74 110. A(C 2,C 32,C 53) 172.34 -0.001007 0.64 172.98 111. L(C 1,C 33,C 34,C 2, 1) 175.56 0.001330 -0.49 175.07 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000000 -0.00 180.00 113. A(C 2,C 34,C 33) 171.05 -0.002326 1.00 172.05 114. A(C 1,C 35,C 17) 172.78 -0.001110 0.56 173.33 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 174.70 0.000725 -0.22 174.48 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000000 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 174.74 0.001035 -0.61 174.14 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000000 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 176.07 0.002578 -1.33 174.74 121. A(C 14,C 39,C 40) 172.17 -0.000405 0.52 172.69 122. A(C 20,C 40,C 39) 171.44 -0.000845 0.74 172.18 123. A(C 13,C 41,C 21) 173.09 0.000695 -0.19 172.90 124. A(C 12,C 42,C 22) 173.57 -0.000947 0.07 173.63 125. A(C 11,C 43,C 23) 173.04 -0.001805 0.49 173.52 126. A(C 10,C 44,C 24) 170.88 -0.002286 1.13 172.00 127. A(C 9,C 45,C 25) 172.76 -0.001009 0.66 173.41 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 174.95 0.000523 -0.25 174.70 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000000 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 174.04 0.000645 -0.47 173.57 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 175.92 0.003367 -1.33 174.58 134. A(C 6,C 49,C 50) 171.84 -0.000024 0.45 172.29 135. A(C 29,C 50,C 49) 171.43 -0.001290 0.63 172.06 136. A(C 5,C 51,C 30) 173.36 -0.000750 -0.23 173.13 137. A(C 4,C 52,C 31) 173.51 -0.000752 0.19 173.70 138. A(C 3,C 53,C 32) 172.93 -0.000634 0.63 173.55 139. D(C 18,C 16,C 15,C 38) 0.00 -0.000000 0.00 0.00 140. D(C 16,C 18,C 0,C 17) 0.00 -0.000000 0.00 0.00 141. D(C 14,C 19,C 15,C 37) -0.00 -0.000000 0.00 0.00 142. D(C 38,C 19,C 14,C 39) -0.00 -0.000000 0.00 -0.00 143. D(C 40,C 20,C 13,C 41) -0.00 0.000000 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) 0.00 -0.000000 0.00 0.00 145. D(C 7,C 27,C 26,C 46) -0.00 -0.000000 0.00 0.00 146. D(C 6,C 28,C 7,C 27) -0.00 -0.000000 0.00 0.00 147. D(C 48,C 28,C 6,C 49) -0.00 -0.000000 0.00 0.00 148. D(C 50,C 29,C 5,C 51) 0.00 0.000000 0.00 0.00 149. D(C 33,C 34,C 32,C 53) 0.00 0.000000 -0.00 -0.00 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000000 -0.00 -0.00 151. D(C 17,C 35,C 33,C 34) -0.00 -0.000000 -0.00 -0.00 152. D(C 1,C 35,C 0,C 36) -0.00 -0.000000 0.00 -0.00 153. D(C 15,C 37,C 18,C 36) 0.00 -0.000000 0.00 0.00 154. D(C 40,C 39,C 14,C 19) 0.00 -0.000000 0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000000 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 -0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) 0.00 0.000000 -0.00 0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000000 -0.00 0.00 159. D(C 12,C 42,C 22,C 11) 0.00 0.000000 -0.00 0.00 160. D(C 22,C 42,C 21,C 41) -0.00 0.000000 -0.00 -0.00 161. D(C 11,C 43,C 23,C 10) -0.00 0.000000 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.00 0.000000 -0.00 -0.00 163. D(C 24,C 44,C 23,C 43) 0.00 0.000000 -0.00 0.00 164. D(C 10,C 44,C 9,C 45) -0.00 0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) -0.00 0.000000 -0.00 -0.00 166. D(C 9,C 45,C 8,C 46) -0.00 -0.000000 0.00 0.00 167. D(C 26,C 47,C 7,C 48) 0.00 -0.000000 0.00 0.00 168. D(C 50,C 49,C 6,C 28) 0.00 -0.000000 0.00 0.00 169. D(C 49,C 50,C 29,C 5) -0.00 -0.000000 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000000 0.00 0.00 171. D(C 5,C 51,C 30,C 4) -0.00 0.000000 -0.00 -0.00 172. D(C 30,C 51,C 5,C 29) -0.00 0.000000 -0.00 -0.00 173. D(C 4,C 52,C 31,C 3) -0.00 0.000000 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.00 0.000000 -0.00 -0.00 175. D(C 3,C 53,C 32,C 2) 0.00 0.000000 -0.00 0.00 176. D(C 32,C 53,C 31,C 52) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.319 %) Internal coordinates : 0.000 s ( 0.694 %) B/P matrices and projection : 0.005 s (49.671 %) Hessian update/contruction : 0.001 s ( 5.604 %) Making the step : 0.003 s (24.142 %) Converting the step to Cartesian: 0.000 s ( 3.687 %) Storing new data : 0.000 s ( 0.356 %) Checking convergence : 0.000 s ( 0.876 %) Final printing : 0.002 s (14.622 %) Total time : 0.011 s Time for energy+gradient : 133.360 s Time for complete geometry iter : 146.712 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.545240 10.696323 0.000000 C 3.206959 10.022492 0.000000 C 6.562811 8.219874 0.000000 C 9.208806 5.477750 0.000000 C 10.844498 2.034184 -0.000000 C 11.207627 -1.762905 -0.000000 C 9.455829 -6.498729 -0.000000 C 6.649728 -9.068942 -0.000000 C 0.547905 -10.655259 0.000000 C -3.209708 -10.005642 0.000000 C -6.575235 -8.221203 0.000000 C -9.230261 -5.487432 0.000000 C -10.875675 -2.048432 -0.000000 C -11.224396 1.749343 -0.000000 C -9.404293 6.462136 -0.000000 C -6.629164 9.067630 -0.000000 C -4.314647 10.134500 0.000000 C 0.726143 10.597387 0.000000 C -3.082835 10.467211 0.000000 C -8.598870 7.449878 -0.000000 C -11.006741 3.004694 -0.000000 C -11.155838 -0.798338 -0.000000 C -9.918548 -4.408569 0.000000 C -7.567312 -7.417560 0.000000 C -4.392717 -9.531241 0.000000 C -0.724164 -10.562207 0.000000 C 3.085819 -10.426534 0.000000 C 5.508971 -9.644324 -0.000000 C 8.643789 -7.481374 -0.000000 C 11.009238 -3.021185 -0.000000 C 11.124682 0.784293 -0.000000 C 9.893408 4.396574 -0.000000 C 7.552116 7.413136 0.000000 C 4.385855 9.538607 0.000000 C 5.521242 8.954112 0.000000 C 1.983137 10.382221 0.000000 C -1.819570 10.643048 0.000000 C -5.497664 9.660976 -0.000000 C -7.649468 8.305230 -0.000000 C -10.088335 5.382153 -0.000000 C -10.627661 4.227889 -0.000000 C -11.269208 0.470470 -0.000000 C -10.462792 -3.254859 -0.000000 C -8.453583 -6.499195 0.000000 C -5.530998 -8.951821 0.000000 C -1.982753 -10.355496 0.000000 C 1.822084 -10.599572 0.000000 C 4.320057 -10.103129 0.000000 C 7.682693 -8.323638 -0.000000 C 10.130665 -5.413073 -0.000000 C 10.651855 -4.250636 -0.000000 C 11.242475 -0.483947 -0.000000 C 10.434044 3.241321 -0.000000 C 8.435240 6.491809 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.030354 20.213121 0.000000 1 C 6.0000 0 12.011 6.060275 18.939765 0.000000 2 C 6.0000 0 12.011 12.401915 15.533310 0.000000 3 C 6.0000 0 12.011 17.402122 10.351448 0.000000 4 C 6.0000 0 12.011 20.493132 3.844050 -0.000000 5 C 6.0000 0 12.011 21.179346 -3.331408 -0.000000 6 C 6.0000 0 12.011 17.868928 -12.280818 -0.000000 7 C 6.0000 0 12.011 12.566165 -17.137817 -0.000000 8 C 6.0000 0 12.011 1.035390 -20.135522 0.000000 9 C 6.0000 0 12.011 -6.065469 -18.907923 0.000000 10 C 6.0000 0 12.011 -12.425394 -15.535822 0.000000 11 C 6.0000 0 12.011 -17.442665 -10.369743 0.000000 12 C 6.0000 0 12.011 -20.552047 -3.870975 -0.000000 13 C 6.0000 0 12.011 -21.211034 3.305780 -0.000000 14 C 6.0000 0 12.011 -17.771538 12.211668 -0.000000 15 C 6.0000 0 12.011 -12.527305 17.135338 -0.000000 16 C 6.0000 0 12.011 -8.153502 19.151430 0.000000 17 C 6.0000 0 12.011 1.372211 20.026158 0.000000 18 C 6.0000 0 12.011 -5.825714 19.780162 0.000000 19 C 6.0000 0 12.011 -16.249509 14.078229 -0.000000 20 C 6.0000 0 12.011 -20.799726 5.678048 -0.000000 21 C 6.0000 0 12.011 -21.081479 -1.508640 -0.000000 22 C 6.0000 0 12.011 -18.743340 -8.330988 0.000000 23 C 6.0000 0 12.011 -14.300148 -14.017157 0.000000 24 C 6.0000 0 12.011 -8.301033 -18.011436 0.000000 25 C 6.0000 0 12.011 -1.368471 -19.959679 0.000000 26 C 6.0000 0 12.011 5.831352 -19.703293 0.000000 27 C 6.0000 0 12.011 10.410447 -18.225131 -0.000000 28 C 6.0000 0 12.011 16.334394 -14.137748 -0.000000 29 C 6.0000 0 12.011 20.804445 -5.709213 -0.000000 30 C 6.0000 0 12.011 21.022602 1.482099 -0.000000 31 C 6.0000 0 12.011 18.695831 8.308321 -0.000000 32 C 6.0000 0 12.011 14.271431 14.008797 0.000000 33 C 6.0000 0 12.011 8.288066 18.025355 0.000000 34 C 6.0000 0 12.011 10.433635 16.920819 0.000000 35 C 6.0000 0 12.011 3.747585 19.619554 0.000000 36 C 6.0000 0 12.011 -3.438489 20.112447 0.000000 37 C 6.0000 0 12.011 -10.389080 18.256599 -0.000000 38 C 6.0000 0 12.011 -14.455400 15.694610 -0.000000 39 C 6.0000 0 12.011 -19.064190 10.170795 -0.000000 40 C 6.0000 0 12.011 -20.083369 7.989552 -0.000000 41 C 6.0000 0 12.011 -21.295717 0.889059 -0.000000 42 C 6.0000 0 12.011 -19.771812 -6.150792 -0.000000 43 C 6.0000 0 12.011 -15.974957 -12.281698 0.000000 44 C 6.0000 0 12.011 -10.452072 -16.916489 0.000000 45 C 6.0000 0 12.011 -3.746860 -19.569051 0.000000 46 C 6.0000 0 12.011 3.443240 -20.030288 0.000000 47 C 6.0000 0 12.011 8.163724 -19.092146 0.000000 48 C 6.0000 0 12.011 14.518186 -15.729396 -0.000000 49 C 6.0000 0 12.011 19.144183 -10.229225 -0.000000 50 C 6.0000 0 12.011 20.129089 -8.032538 -0.000000 51 C 6.0000 0 12.011 21.245199 -0.914527 -0.000000 52 C 6.0000 0 12.011 19.717486 6.125209 -0.000000 53 C 6.0000 0 12.011 15.940293 12.267740 0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.812223437608 0.00000000 0.00000000 C 2 1 0 3.809353352358 161.93806133 0.00000000 C 3 2 1 3.810581552661 162.22067398 0.00000000 C 4 3 2 3.812301131875 161.42977644 0.00000000 C 5 4 3 3.814412714685 160.05509748 0.00000000 C 6 5 4 5.049438263003 154.23760896 0.00000000 C 7 6 5 3.805285493329 152.78733979 0.00000000 C 8 7 6 6.304652978563 152.08510332 0.00000000 C 9 8 7 3.813352180947 155.61880416 0.00000000 C 10 9 8 3.809330350910 161.87533907 0.00000000 C 11 10 9 3.810861408790 162.09582924 0.00000000 C 12 11 10 3.812362687939 161.40630787 0.00000000 C 13 12 11 3.813751789041 159.67720923 0.00000000 C 14 13 12 5.052048071169 153.63688010 0.00000000 C 15 14 13 3.806564899638 154.31103310 0.00000000 C 16 15 14 2.548568522057 161.55297171 0.00000000 C 1 2 3 1.275226442040 5.73116065 179.99999879 C 17 16 15 1.275953976333 170.36761930 0.00000000 C 15 14 13 1.274496135820 161.92235526 0.00000000 C 14 13 12 1.274079273598 164.91743650 0.00000000 C 13 12 11 1.281103332548 167.06294431 0.00000000 C 12 11 10 1.279720603250 168.37406391 0.00000000 C 11 10 9 1.276737732455 168.92343513 0.00000000 C 10 9 8 1.274585312721 167.95700308 0.00000000 C 9 8 7 1.275467394330 161.24342537 0.00000000 C 9 8 7 2.548199719919 9.42305621 180.00000085 C 8 7 6 1.277650661415 164.27801019 0.00000000 C 7 6 5 1.274754881164 160.72986749 0.00000000 C 6 5 4 1.273823841195 165.57734797 0.00000000 C 5 4 3 1.280909318684 167.22723167 0.00000000 C 4 3 2 1.279695734514 168.36411320 0.00000000 C 3 2 1 1.276538536655 169.04692906 0.00000000 C 2 1 18 1.274339377931 167.86484184 180.00000121 C 3 2 1 1.274351517376 6.93855948 180.00000000 C 18 1 19 1.275276651064 174.73621177 0.00000000 C 1 2 3 1.275443003956 167.42527211 0.00000000 C 17 16 15 1.274266143576 2.93254605 180.00000085 C 16 15 14 1.273684992948 6.42609428 180.00000000 C 15 14 13 1.278388332259 11.23263395 180.00000000 C 40 15 20 1.274048451215 172.69476552 0.00000000 C 22 13 23 1.273862775844 172.47384146 0.00000000 C 13 12 11 1.275123154043 6.67632787 180.00000000 C 12 11 10 1.275496812661 6.65124577 180.00000000 C 11 10 9 1.274453938261 7.04617727 179.99999879 C 26 9 8 1.275451671295 174.85671614 0.00000000 C 9 8 7 1.275395626815 12.07035439 180.00000085 C 28 8 7 1.274369807790 174.33596428 0.00000000 C 8 7 6 1.273772051492 6.67655626 180.00000000 C 7 6 5 1.278301119765 11.56517518 180.00000121 C 50 7 29 1.273930111478 172.28475872 0.00000000 C 31 5 32 1.273698716411 172.67146949 0.00000000 C 5 4 3 1.275011238705 6.62850055 180.00000000 C 4 3 2 1.275429111030 6.63998711 180.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.204058258394 0.00000000 0.00000000 C 2 1 0 7.198634583292 161.93806133 0.00000000 C 3 2 1 7.200955545502 162.22067398 0.00000000 C 4 3 2 7.204205079282 161.42977644 0.00000000 C 5 4 3 7.208195392501 160.05509748 0.00000000 C 6 5 4 9.542055447219 154.23760896 0.00000000 C 7 6 5 7.190947443776 152.78733979 0.00000000 C 8 7 6 11.914067498895 152.08510332 0.00000000 C 9 8 7 7.206191274182 155.61880416 0.00000000 C 10 9 8 7.198591116853 161.87533907 0.00000000 C 11 10 9 7.201484396943 162.09582924 0.00000000 C 12 11 10 7.204321403385 161.40630787 0.00000000 C 13 12 11 7.206946424039 159.67720923 0.00000000 C 14 13 12 9.546987269914 153.63688010 0.00000000 C 15 14 13 7.193365171314 154.31103310 0.00000000 C 16 15 14 4.816096540219 161.55297171 0.00000000 C 1 2 3 2.409828734190 5.73116065 179.99999879 C 17 16 15 2.411203574757 170.36761930 0.00000000 C 15 14 13 2.408448655440 161.92235526 0.00000000 C 14 13 12 2.407660900005 164.91743650 0.00000000 C 13 12 11 2.420934447770 167.06294431 0.00000000 C 12 11 10 2.418321468080 168.37406391 0.00000000 C 11 10 9 2.412684659183 168.92343513 0.00000000 C 10 9 8 2.408617175361 167.95700308 0.00000000 C 9 8 7 2.410284068030 161.24342537 0.00000000 C 9 8 7 4.815399605181 9.42305621 180.00000085 C 8 7 6 2.414409844898 164.27801019 0.00000000 C 7 6 5 2.408937613279 160.72986749 0.00000000 C 6 5 4 2.407178202718 165.57734797 0.00000000 C 5 4 3 2.420567814701 167.22723167 0.00000000 C 4 3 2 2.418274472979 168.36411320 0.00000000 C 3 2 1 2.412308233674 169.04692906 0.00000000 C 2 1 18 2.408152425960 167.86484184 180.00000121 C 3 2 1 2.408175366188 6.93855948 180.00000000 C 18 1 19 2.409923615494 174.73621177 0.00000000 C 1 2 3 2.410237976904 167.42527211 0.00000000 C 17 16 15 2.408014033086 2.93254605 180.00000085 C 16 15 14 2.406915817558 6.42609428 180.00000000 C 15 14 13 2.415803840769 11.23263395 180.00000000 C 40 15 20 2.407602654143 172.69476552 0.00000000 C 22 13 23 2.407251778541 172.47384146 0.00000000 C 13 12 11 2.409633548163 6.67632787 180.00000000 C 12 11 10 2.410339660618 6.65124577 180.00000000 C 11 10 9 2.408368913610 7.04617727 179.99999879 C 26 9 8 2.410254355800 174.85671614 0.00000000 C 9 8 7 2.410148447081 12.07035439 180.00000085 C 28 8 7 2.408209930062 174.33596428 0.00000000 C 8 7 6 2.407080334363 6.67655626 180.00000000 C 7 6 5 2.415639033041 11.56517518 180.00000121 C 50 7 29 2.407379024450 172.28475872 0.00000000 C 31 5 32 2.406941751143 172.67146949 0.00000000 C 5 4 3 2.409422058824 6.62850055 180.00000000 C 4 3 2 2.410211723077 6.63998711 180.00000000 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29117 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71626 la=0 lb=0: 8312 shell pairs la=1 lb=0: 11552 shell pairs la=1 lb=1: 4061 shell pairs la=2 lb=0: 2816 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.18 MB left = 7453.82 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.381729962276 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.895e-08 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.958e-06 Time for construction of square roots ... 0.158 sec Total time needed ... 0.317 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327350 Total number of batches ... 5131 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 (C54.en.tmp) **** Finished Guess after 12.4 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8203662889641237 0.00e+00 1.11e-03 3.03e-03 1.96e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.029) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8218123701803961 -1.45e-03 9.18e-04 2.38e-03 1.38e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8228596603698861 -1.05e-03 6.61e-04 1.72e-03 9.70e-03 0.700 1.9 4 -2055.8235928850494929 -7.33e-04 1.56e-03 4.09e-03 6.79e-03 0.000 1.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2055.8253051988272091 -1.71e-03 5.65e-05 1.61e-04 4.45e-05 2.0 *** Restarting incremental Fock matrix formation *** 6 -2055.8253059224039134 -7.24e-07 5.54e-05 1.39e-04 7.96e-05 1.3 7 -2055.8253062763537855 -3.54e-07 7.14e-05 1.34e-04 8.57e-05 1.1 8 -2055.8253069956831496 -7.19e-07 3.58e-05 7.92e-05 3.33e-05 2.2 9 -2055.8253070653486247 -6.97e-08 1.62e-05 3.78e-05 1.52e-05 1.2 10 -2055.8253071166077461 -5.13e-08 1.00e-05 3.19e-05 1.06e-05 1.3 11 -2055.8253071063968491 1.02e-08 6.37e-06 2.10e-05 1.77e-05 1.3 12 -2055.8253071286931117 -2.23e-08 6.47e-06 2.08e-05 3.96e-06 1.4 13 -2055.8253071296453527 -9.52e-10 2.00e-06 7.34e-06 3.86e-06 1.7 14 -2055.8253071311005442 -1.46e-09 3.13e-06 1.02e-05 2.51e-06 1.5 15 -2055.8253071313615692 -2.61e-10 1.18e-06 4.95e-06 1.68e-06 1.6 16 -2055.8253071318317780 -4.70e-10 1.45e-06 4.61e-06 9.16e-07 1.6 17 -2055.8253071319027185 -7.09e-11 6.60e-07 2.46e-06 1.02e-06 1.8 18 -2055.8253071319772971 -7.46e-11 6.98e-07 2.31e-06 6.89e-07 1.8 19 -2055.8253071319991250 -2.18e-11 4.51e-07 1.39e-06 6.44e-07 2.0 20 -2055.8253071320236813 -2.46e-11 3.18e-07 1.35e-06 2.71e-07 2.0 21 -2055.8253071320182244 5.46e-12 2.60e-07 8.54e-07 3.77e-07 1.9 22 -2055.8253071320455092 -2.73e-11 1.39e-07 4.56e-07 9.37e-08 2.0 23 -2055.8253071320245908 2.09e-11 1.03e-07 3.64e-07 1.93e-07 2.6 24 -2055.8253071320255003 -9.09e-13 7.60e-08 1.90e-07 3.19e-08 2.1 25 -2055.8253071320191339 6.37e-12 4.21e-08 1.30e-07 7.17e-08 2.7 *** Restarting incremental Fock matrix formation *** 26 -2055.8253071320264098 -7.28e-12 4.24e-08 8.07e-08 1.02e-08 2.3 27 -2055.8253071320218623 4.55e-12 2.21e-08 4.86e-08 1.99e-08 2.3 28 -2055.8253071320336858 -1.18e-11 7.32e-09 1.33e-08 3.92e-09 2.3 29 -2055.8253071320355048 -1.82e-12 7.56e-09 1.52e-08 4.32e-09 3.0 30 -2055.8253071320327763 2.73e-12 8.25e-09 1.47e-08 4.22e-09 2.4 31 -2055.8253071320336858 -9.09e-13 6.82e-09 1.25e-08 1.98e-09 2.5 32 -2055.8253071320173149 1.64e-11 3.05e-09 4.87e-09 1.41e-09 13.7 33 -2055.8253071320291383 -1.18e-11 1.35e-09 2.26e-09 1.89e-09 3.0 34 -2055.8253071320345953 -5.46e-12 0.00e+00 0.00e+00 9.95e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 35 -2055.8253071320345953 0.00e+00 0.00e+00 0.00e+00 9.95e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 35 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82530713203460 Eh -55941.85064 eV Components: Nuclear Repulsion : 3316.38172996227649 Eh 90243.33475 eV Electronic Energy : -5372.20703709431109 Eh -146185.18539 eV One Electron Energy: -9351.02641097412379 Eh -254454.36485 eV Two Electron Energy: 3978.81937387981270 Eh 108269.17946 eV Virial components: Potential Energy : -4103.03312475934854 Eh -111649.20746 eV Kinetic Energy : 2047.20781762731394 Eh 55707.35682 eV Virial Ratio : 2.00420938677086 DFT components: N(Alpha) : 161.999999544484 electrons N(Beta) : 161.999999544484 electrons N(Total) : 323.999999088968 electrons E(X) : -280.260471039761 Eh E(C) : -10.569912076183 Eh E(XC) : -290.830383115944 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 4.4453e-05 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9513e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 29 sec Finished LeanSCF after 89.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.1 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020628362 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811627 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843123866797 ------------------------- -------------------- ************************************************************ * 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 : 0.000000346 0.000020831 0.000000000 2 C : 0.000006534 0.000018842 0.000000000 3 C : 0.000011764 0.000015446 0.000000000 4 C : 0.000016735 0.000011480 0.000000000 5 C : 0.000021232 0.000005935 -0.000000000 6 C : 0.000024288 -0.000002162 -0.000000000 7 C : 0.000021261 -0.000015343 -0.000000000 8 C : 0.000012610 -0.000020862 -0.000000000 9 C : -0.000000249 -0.000020230 0.000000000 10 C : -0.000006418 -0.000018928 0.000000000 11 C : -0.000011799 -0.000015582 0.000000000 12 C : -0.000016727 -0.000011563 0.000000000 13 C : -0.000021668 -0.000006117 -0.000000000 14 C : -0.000024948 0.000002544 -0.000000000 15 C : -0.000019971 0.000014438 -0.000000000 16 C : -0.000012960 0.000020567 -0.000000000 17 C : -0.000007074 0.000021335 0.000000000 18 C : 0.000002501 0.000019893 0.000000000 19 C : -0.000004425 0.000021555 0.000000000 20 C : -0.000018165 0.000017082 -0.000000000 21 C : -0.000024480 0.000005848 -0.000000000 22 C : -0.000023414 -0.000003572 -0.000000000 23 C : -0.000018893 -0.000010204 0.000000000 24 C : -0.000014003 -0.000014956 0.000000000 25 C : -0.000008348 -0.000018023 0.000000000 26 C : -0.000002319 -0.000019502 0.000000000 27 C : 0.000004159 -0.000020741 0.000000000 28 C : 0.000009243 -0.000020442 -0.000000000 29 C : 0.000018934 -0.000018115 -0.000000000 30 C : 0.000024390 -0.000005385 -0.000000000 31 C : 0.000022749 0.000003496 -0.000000000 32 C : 0.000018819 0.000010082 0.000000000 33 C : 0.000014016 0.000014884 0.000000000 34 C : 0.000008354 0.000017762 0.000000000 35 C : 0.000010622 0.000017583 0.000000000 36 C : 0.000004567 0.000019743 0.000000000 37 C : -0.000001984 0.000020863 0.000000000 38 C : -0.000009747 0.000020695 -0.000000000 39 C : -0.000015065 0.000018296 -0.000000000 40 C : -0.000021915 0.000011921 -0.000000000 41 C : -0.000023565 0.000009049 -0.000000000 42 C : -0.000024362 -0.000000634 -0.000000000 43 C : -0.000020199 -0.000008267 -0.000000000 44 C : -0.000015481 -0.000013429 0.000000000 45 C : -0.000010642 -0.000017809 0.000000000 46 C : -0.000004380 -0.000019598 0.000000000 47 C : 0.000001913 -0.000020076 0.000000000 48 C : 0.000006621 -0.000020679 0.000000000 49 C : 0.000015209 -0.000019110 -0.000000000 50 C : 0.000023088 -0.000012253 -0.000000000 51 C : 0.000024188 -0.000008823 -0.000000000 52 C : 0.000023584 0.000000773 -0.000000000 53 C : 0.000019975 0.000008091 -0.000000000 54 C : 0.000015497 0.000013370 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 ... 0.0001644422 RMS gradient ... 0.0000129198 MAX gradient ... 0.0000249485 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000189661 0.000723342 0.000000000 2 C : 0.000691470 -0.000440678 0.000000000 3 C : -0.003419302 -0.000453511 -0.000000000 4 C : -0.004541302 0.004275023 0.000000000 5 C : -0.001825961 0.005093956 0.000000000 6 C : 0.000008314 -0.003546845 -0.000000000 7 C : -0.001067497 -0.001540204 0.000000000 8 C : 0.003333249 -0.000724966 -0.000000000 9 C : 0.000446872 -0.000771716 0.000000000 10 C : -0.000625715 0.000394462 0.000000000 11 C : 0.003431278 0.000479952 -0.000000000 12 C : 0.004618846 -0.004300690 0.000000000 13 C : 0.001810302 -0.005090052 -0.000000000 14 C : -0.000270754 0.003426521 -0.000000000 15 C : 0.001647299 0.001548783 0.000000000 16 C : -0.003332182 0.000723036 -0.000000000 17 C : -0.000038886 -0.000138184 0.000000000 18 C : -0.000157870 -0.000965869 -0.000000000 19 C : -0.001035294 0.000662989 -0.000000000 20 C : -0.002374367 0.000121184 -0.000000000 21 C : -0.001232829 -0.004591609 -0.000000000 22 C : -0.001996865 0.006222323 -0.000000000 23 C : -0.004610233 0.005248149 -0.000000000 24 C : -0.001099011 -0.000733030 0.000000000 25 C : 0.002522334 -0.000013092 -0.000000000 26 C : 0.000207960 0.000929237 -0.000000000 27 C : 0.001035529 -0.000614700 -0.000000000 28 C : -0.002118076 0.000434173 0.000000000 29 C : 0.002322895 -0.000208123 -0.000000000 30 C : 0.001097254 0.004738074 0.000000000 31 C : 0.001991922 -0.006302980 -0.000000000 32 C : 0.004611226 -0.005301021 -0.000000000 33 C : 0.001029587 0.000795066 0.000000000 34 C : -0.002706517 -0.000105826 -0.000000000 35 C : 0.003454692 0.000723289 0.000000000 36 C : 0.000184219 0.000801149 0.000000000 37 C : 0.001082039 -0.000835361 -0.000000000 38 C : 0.002080033 -0.000395849 -0.000000000 39 C : 0.003677460 -0.000057658 0.000000000 40 C : -0.001025268 -0.002084541 -0.000000000 41 C : 0.001145190 0.004984963 0.000000000 42 C : 0.000132369 -0.003848081 0.000000000 43 C : 0.000547897 -0.001254291 0.000000000 44 C : -0.001130093 0.000303341 0.000000000 45 C : -0.003540521 -0.000708279 0.000000000 46 C : -0.000172401 -0.000799018 0.000000000 47 C : -0.001101940 0.000836352 -0.000000000 48 C : -0.000006689 0.000156108 0.000000000 49 C : -0.003746665 0.000118214 0.000000000 50 C : 0.001056649 0.002207904 -0.000000000 51 C : -0.001127915 -0.004933919 -0.000000000 52 C : -0.000177521 0.003888068 0.000000000 53 C : -0.000530642 0.001178042 0.000000000 54 C : 0.001035090 -0.000253606 0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000625205 Norm of the Cartesian gradient ... 0.0255032159 RMS gradient ... 0.0020037219 MAX gradient ... 0.0063029796 ------- TIMINGS ------- Total SCF gradient time .... 1.277 sec Densities .... 0.028 sec ( 2.2%) One electron gradient .... 0.079 sec ( 6.2%) RI-J Coulomb gradient .... 0.380 sec ( 29.7%) XC gradient .... 0.672 sec ( 52.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843123867 Eh Current gradient norm .... 0.025503216 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 .... 0.991580665 Lowest eigenvalues of augmented Hessian: -0.000666472 0.009620007 0.009999997 0.009999998 0.009999999 Length of the computed step .... 0.130589963 The final length of the internal step .... 0.130589963 Converting the step to Cartesian space: Initial RMS(Int)= 0.0098435888 Transforming coordinates: Iter 0: RMS(Cart)= 0.0200579556 RMS(Int)= 0.0098419535 done Storing new coordinates .... done The predicted energy change is .... -0.000338919 Previously predicted energy change .... -0.000416274 Actually observed energy change .... -0.000604040 Ratio of predicted to observed change .... 1.451061662 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006040397 0.0000050000 NO RMS gradient 0.0012627240 0.0001000000 NO MAX gradient 0.0057380264 0.0003000000 NO RMS step 0.0098435888 0.0020000000 NO MAX step 0.0744181677 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0394 Max(Angles) 1.29 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0623 -0.000033 0.0022 11.0646 2. B(C 6,C 0) 19.8920 0.000225 -0.0135 19.8785 3. B(C 6,C 3) 11.9790 0.000282 -0.0064 11.9726 4. B(C 13,C 3) 20.7706 0.000097 -0.0004 20.7702 5. B(C 13,C 6) 22.2644 0.000451 -0.0394 22.2250 6. B(C 13,C 0) 13.9317 -0.000134 0.0156 13.9473 7. B(C 17,C 0) 1.2752 -0.000573 0.0001 1.2753 8. B(C 18,C 16) 1.2760 -0.000513 0.0008 1.2767 9. B(C 19,C 14) 1.2745 -0.000064 -0.0012 1.2733 10. B(C 20,C 13) 1.2741 0.000219 -0.0011 1.2729 11. B(C 21,C 12) 1.2811 0.005683 -0.0019 1.2792 12. B(C 22,C 11) 1.2797 0.005738 -0.0039 1.2759 13. B(C 23,C 10) 1.2767 0.000877 -0.0006 1.2762 14. B(C 24,C 6) 14.1767 0.000168 -0.0227 14.1540 15. B(C 24,C 3) 20.2552 0.000148 0.0019 20.2570 16. B(C 24,C 0) 20.5902 0.000037 0.0073 20.5976 17. B(C 24,C 13) 13.1880 0.000366 -0.0220 13.1660 18. B(C 24,C 9) 1.2746 -0.001040 0.0004 1.2750 19. B(C 25,C 8) 1.2755 -0.000459 -0.0001 1.2754 20. B(C 27,C 7) 1.2777 0.000907 -0.0002 1.2774 21. B(C 28,C 6) 1.2748 -0.000152 -0.0012 1.2735 22. B(C 29,C 5) 1.2738 -0.000711 -0.0009 1.2730 23. B(C 30,C 4) 1.2809 0.005482 -0.0019 1.2790 24. B(C 31,C 3) 1.2797 0.005732 -0.0038 1.2759 25. B(C 32,C 2) 1.2765 0.000965 -0.0005 1.2761 26. B(C 33,C 1) 1.2743 -0.001332 0.0007 1.2750 27. B(C 34,C 33) 1.2770 0.001050 -0.0008 1.2762 28. B(C 34,C 2) 1.2744 -0.001504 0.0007 1.2751 29. B(C 35,C 17) 1.2753 -0.000546 0.0002 1.2755 30. B(C 35,C 1) 1.2756 -0.000560 0.0002 1.2758 31. B(C 36,C 18) 1.2754 0.000392 -0.0008 1.2746 32. B(C 36,C 0) 1.2754 -0.000597 0.0006 1.2761 33. B(C 37,C 16) 1.2743 -0.000567 -0.0002 1.2740 34. B(C 37,C 15) 1.2776 0.001114 -0.0002 1.2774 35. B(C 38,C 19) 1.2779 0.001519 0.0000 1.2779 36. B(C 38,C 15) 1.2737 -0.001303 0.0001 1.2738 37. B(C 39,C 14) 1.2784 0.002205 -0.0001 1.2782 38. B(C 40,C 39) 1.2740 -0.000123 -0.0008 1.2732 39. B(C 40,C 20) 1.2806 0.004961 -0.0012 1.2794 40. B(C 41,C 21) 1.2739 -0.000782 -0.0007 1.2732 41. B(C 41,C 13) 1.2797 0.003112 -0.0007 1.2789 42. B(C 42,C 22) 1.2756 -0.001129 0.0010 1.2766 43. B(C 42,C 12) 1.2751 0.000282 -0.0008 1.2743 44. B(C 43,C 23) 1.2763 0.000493 -0.0012 1.2751 45. B(C 43,C 11) 1.2755 -0.000434 0.0009 1.2764 46. B(C 44,C 24) 1.2773 0.001094 -0.0010 1.2763 47. B(C 44,C 10) 1.2745 -0.001580 0.0005 1.2750 48. B(C 45,C 25) 1.2755 -0.000361 -0.0000 1.2754 49. B(C 45,C 9) 1.2759 -0.000357 0.0000 1.2759 50. B(C 46,C 26) 1.2755 0.000095 -0.0008 1.2747 51. B(C 46,C 8) 1.2754 -0.000923 0.0007 1.2760 52. B(C 47,C 27) 1.2744 -0.000820 -0.0002 1.2741 53. B(C 47,C 26) 1.2759 -0.000813 0.0008 1.2767 54. B(C 48,C 28) 1.2779 0.001343 -0.0000 1.2779 55. B(C 48,C 7) 1.2738 -0.001538 0.0001 1.2739 56. B(C 49,C 6) 1.2783 0.001674 -0.0001 1.2782 57. B(C 50,C 49) 1.2739 -0.000825 -0.0006 1.2733 58. B(C 50,C 29) 1.2803 0.004176 -0.0011 1.2793 59. B(C 51,C 30) 1.2737 -0.001094 -0.0006 1.2731 60. B(C 51,C 5) 1.2794 0.002815 -0.0007 1.2787 61. B(C 52,C 31) 1.2755 -0.001208 0.0010 1.2765 62. B(C 52,C 4) 1.2750 0.000098 -0.0007 1.2743 63. B(C 53,C 32) 1.2762 0.000702 -0.0011 1.2751 64. B(C 53,C 3) 1.2754 -0.000107 0.0009 1.2763 65. A(C 17,C 0,C 36) 173.16 0.000029 0.12 173.28 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 174.06 0.000243 -0.36 173.70 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000000 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 175.99 0.001870 -1.17 174.82 70. L(C 31,C 3,C 53,C 52, 1) 175.00 0.002043 -0.92 174.09 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000000 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.86 -0.000006 -0.53 173.32 74. A(C 29,C 5,C 51) 172.60 -0.000963 -0.22 172.38 75. A(C 28,C 6,C 49) 172.30 0.001251 0.20 172.49 76. A(C 27,C 7,C 48) 170.95 -0.001531 0.92 171.88 77. A(C 25,C 8,C 46) 173.31 -0.000343 0.11 173.43 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000000 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.06 0.000686 -0.21 173.85 80. L(C 23,C 10,C 44,C 24, 1) 175.97 0.001574 -1.12 174.85 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000000 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 175.03 0.000547 -1.07 173.96 84. L(C 21,C 12,C 42,C 41, 1) 173.74 0.000255 -0.60 173.14 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 172.17 0.000899 -0.23 171.94 87. A(C 19,C 14,C 39) 173.15 0.000213 0.25 173.41 88. A(C 37,C 15,C 38) 170.90 -0.002127 0.98 171.88 89. L(C 18,C 16,C 37,C 36, 1) 173.30 -0.000060 -0.38 172.92 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000000 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000000 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 174.74 0.000877 -0.31 174.43 93. A(C 16,C 18,C 36) 172.81 -0.000682 0.50 173.31 94. A(C 14,C 19,C 38) 171.21 -0.001375 0.46 171.67 95. A(C 13,C 20,C 40) 172.62 0.000766 0.02 172.63 96. A(C 12,C 21,C 41) 172.47 -0.000508 0.07 172.54 97. A(C 11,C 22,C 42) 172.72 -0.001508 0.47 173.19 98. A(C 10,C 23,C 43) 172.99 -0.001228 0.61 173.60 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000000 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.87 0.001441 -0.34 174.54 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000000 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 174.86 0.000773 -0.26 174.60 103. A(C 46,C 26,C 47) 173.11 -0.000649 0.47 173.58 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000000 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 174.34 0.000841 -0.61 173.73 106. A(C 6,C 28,C 48) 170.80 -0.000501 0.42 171.22 107. A(C 5,C 29,C 50) 172.75 -0.000483 -0.02 172.73 108. A(C 4,C 30,C 51) 172.67 -0.001339 0.12 172.79 109. A(C 3,C 31,C 52) 172.74 -0.000603 0.59 173.33 110. A(C 2,C 32,C 53) 172.98 -0.000448 0.61 173.60 111. L(C 1,C 33,C 34,C 2, 1) 175.08 0.000781 -0.51 174.56 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000000 0.00 180.00 113. A(C 2,C 34,C 33) 172.06 -0.001622 1.05 173.11 114. A(C 1,C 35,C 17) 173.33 -0.000510 0.51 173.84 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 174.47 0.000783 -0.30 174.17 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000000 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 174.14 0.000426 -0.57 173.58 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000000 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 174.75 0.001130 -1.24 173.51 121. A(C 14,C 39,C 40) 172.69 0.000453 0.36 173.06 122. A(C 20,C 40,C 39) 172.17 0.000127 0.62 172.79 123. A(C 13,C 41,C 21) 172.89 0.000403 -0.17 172.72 124. A(C 12,C 42,C 22) 173.64 -0.000639 0.05 173.69 125. A(C 11,C 43,C 23) 173.53 -0.001131 0.47 174.00 126. A(C 10,C 44,C 24) 172.00 -0.001470 1.18 173.17 127. A(C 9,C 45,C 25) 173.41 -0.000307 0.60 174.02 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 -0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 174.71 0.000582 -0.32 174.38 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000000 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.58 0.000168 -0.42 173.16 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 174.58 0.001900 -1.29 173.29 134. A(C 6,C 49,C 50) 172.28 0.000600 0.31 172.60 135. A(C 29,C 50,C 49) 172.06 -0.000437 0.54 172.60 136. A(C 5,C 51,C 30) 173.13 -0.000966 -0.14 172.99 137. A(C 4,C 52,C 31) 173.70 -0.000315 0.15 173.85 138. A(C 3,C 53,C 32) 173.55 0.000088 0.55 174.10 139. D(C 18,C 16,C 15,C 38) 0.00 0.000000 -0.00 -0.00 140. D(C 16,C 18,C 0,C 17) 0.00 0.000000 -0.00 -0.00 141. D(C 14,C 19,C 15,C 37) 0.00 0.000000 -0.00 -0.00 142. D(C 38,C 19,C 14,C 39) -0.00 0.000000 -0.00 -0.00 143. D(C 40,C 20,C 13,C 41) -0.00 -0.000000 0.00 -0.00 144. D(C 47,C 26,C 8,C 25) 0.00 0.000000 -0.00 -0.00 145. D(C 7,C 27,C 26,C 46) 0.00 0.000000 -0.00 -0.00 146. D(C 6,C 28,C 7,C 27) 0.00 0.000000 -0.00 -0.00 147. D(C 48,C 28,C 6,C 49) 0.00 0.000000 -0.00 -0.00 148. D(C 50,C 29,C 5,C 51) 0.00 -0.000000 0.00 0.00 149. D(C 33,C 34,C 32,C 53) -0.00 -0.000000 0.00 0.00 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000000 0.00 0.00 151. D(C 17,C 35,C 33,C 34) -0.00 0.000000 0.00 -0.00 152. D(C 1,C 35,C 0,C 36) -0.00 0.000000 -0.00 -0.00 153. D(C 15,C 37,C 18,C 36) 0.00 0.000000 -0.00 -0.00 154. D(C 40,C 39,C 14,C 19) 0.00 0.000000 -0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 0.000000 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) 0.00 -0.000000 0.00 0.00 158. D(C 21,C 41,C 13,C 20) 0.00 -0.000000 0.00 0.00 159. D(C 12,C 42,C 22,C 11) 0.00 -0.000000 0.00 0.00 160. D(C 22,C 42,C 21,C 41) -0.00 -0.000000 0.00 0.00 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000000 0.00 0.00 162. D(C 23,C 43,C 22,C 42) -0.00 -0.000000 0.00 0.00 163. D(C 24,C 44,C 23,C 43) 0.00 -0.000000 0.00 0.00 164. D(C 10,C 44,C 9,C 45) -0.00 -0.000000 0.00 0.00 165. D(C 25,C 45,C 24,C 44) -0.00 0.000000 0.00 -0.00 166. D(C 9,C 45,C 8,C 46) 0.00 0.000000 -0.00 -0.00 167. D(C 26,C 47,C 7,C 48) 0.00 0.000000 -0.00 -0.00 168. D(C 50,C 49,C 6,C 28) 0.00 0.000000 -0.00 -0.00 169. D(C 49,C 50,C 29,C 5) -0.00 -0.000000 0.00 -0.00 170. D(C 29,C 50,C 49,C 6) 0.00 0.000000 -0.00 -0.00 171. D(C 5,C 51,C 30,C 4) -0.00 -0.000000 0.00 0.00 172. D(C 30,C 51,C 5,C 29) -0.00 -0.000000 0.00 -0.00 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000000 0.00 0.00 174. D(C 31,C 52,C 30,C 51) -0.00 -0.000000 0.00 0.00 175. D(C 3,C 53,C 32,C 2) 0.00 -0.000000 0.00 0.00 176. D(C 32,C 53,C 31,C 52) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.279 %) Internal coordinates : 0.000 s ( 0.613 %) B/P matrices and projection : 0.005 s (49.131 %) Hessian update/contruction : 0.001 s ( 5.584 %) Making the step : 0.003 s (24.612 %) Converting the step to Cartesian: 0.000 s ( 3.754 %) Storing new data : 0.000 s ( 0.344 %) Checking convergence : 0.000 s ( 0.873 %) Final printing : 0.002 s (14.801 %) Total time : 0.011 s Time for energy+gradient : 152.425 s Time for complete geometry iter : 166.093 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.539948 10.709364 -0.000000 C 3.213894 10.038699 -0.000000 C 6.569841 8.231641 -0.000000 C 9.212542 5.483146 -0.000000 C 10.846967 2.040703 0.000000 C 11.196019 -1.754546 0.000000 C 9.431162 -6.487485 0.000000 C 6.645252 -9.074645 0.000000 C 0.546750 -10.658312 -0.000000 C -3.210050 -9.999770 -0.000000 C -6.581593 -8.221841 -0.000000 C -9.249357 -5.497849 -0.000000 C -10.894718 -2.061250 0.000000 C -11.216731 1.735294 0.000000 C -9.369916 6.439699 0.000000 C -6.615803 9.063129 0.000000 C -4.310440 10.147070 -0.000000 C 0.731673 10.612327 -0.000000 C -3.076561 10.475042 -0.000000 C -8.574269 7.433845 0.000000 C -10.983447 2.986684 0.000000 C -11.166064 -0.811156 0.000000 C -9.929713 -4.418509 -0.000000 C -7.568775 -7.413045 -0.000000 C -4.393196 -9.524547 -0.000000 C -0.724964 -10.561663 -0.000000 C 3.084678 -10.434843 -0.000000 C 5.510793 -9.661832 0.000000 C 8.629283 -7.476855 0.000000 C 10.987225 -3.010271 0.000000 C 11.121507 0.791470 0.000000 C 9.886599 4.399882 -0.000000 C 7.548977 7.413282 -0.000000 C 4.392886 9.553154 -0.000000 C 5.521628 8.957631 -0.000000 C 1.988046 10.392273 -0.000000 C -1.814945 10.656782 -0.000000 C -5.491982 9.670501 0.000000 C -7.639621 8.305326 0.000000 C -10.048770 5.356615 0.000000 C -10.589639 4.203960 0.000000 C -11.272368 0.457567 0.000000 C -10.477618 -3.265414 0.000000 C -8.458842 -6.499980 -0.000000 C -5.526816 -8.938124 -0.000000 C -1.981979 -10.345718 -0.000000 C 1.821844 -10.608752 -0.000000 C 4.322038 -10.120416 -0.000000 C 7.682501 -8.335148 0.000000 C 10.099280 -5.397761 0.000000 C 10.619410 -4.235524 0.000000 C 11.236659 -0.476454 0.000000 C 10.430545 3.245076 0.000000 C 8.430124 6.491548 -0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.020354 20.237764 -0.000000 1 C 6.0000 0 12.011 6.073380 18.970392 -0.000000 2 C 6.0000 0 12.011 12.415200 15.555547 -0.000000 3 C 6.0000 0 12.011 17.409181 10.361644 -0.000000 4 C 6.0000 0 12.011 20.497797 3.856370 0.000000 5 C 6.0000 0 12.011 21.157410 -3.315611 0.000000 6 C 6.0000 0 12.011 17.822313 -12.259569 0.000000 7 C 6.0000 0 12.011 12.557705 -17.148594 0.000000 8 C 6.0000 0 12.011 1.033208 -20.141291 -0.000000 9 C 6.0000 0 12.011 -6.066116 -18.896827 -0.000000 10 C 6.0000 0 12.011 -12.437408 -15.537029 -0.000000 11 C 6.0000 0 12.011 -17.478752 -10.389430 -0.000000 12 C 6.0000 0 12.011 -20.588034 -3.895199 0.000000 13 C 6.0000 0 12.011 -21.196549 3.279231 0.000000 14 C 6.0000 0 12.011 -17.706575 12.169268 0.000000 15 C 6.0000 0 12.011 -12.502057 17.126831 0.000000 16 C 6.0000 0 12.011 -8.145551 19.175183 -0.000000 17 C 6.0000 0 12.011 1.382662 20.054392 -0.000000 18 C 6.0000 0 12.011 -5.813858 19.794960 -0.000000 19 C 6.0000 0 12.011 -16.203020 14.047932 0.000000 20 C 6.0000 0 12.011 -20.755707 5.644016 0.000000 21 C 6.0000 0 12.011 -21.100803 -1.532862 0.000000 22 C 6.0000 0 12.011 -18.764437 -8.349773 -0.000000 23 C 6.0000 0 12.011 -14.302912 -14.008624 -0.000000 24 C 6.0000 0 12.011 -8.301936 -17.998785 -0.000000 25 C 6.0000 0 12.011 -1.369983 -19.958650 -0.000000 26 C 6.0000 0 12.011 5.829196 -19.718996 -0.000000 27 C 6.0000 0 12.011 10.413890 -18.258216 0.000000 28 C 6.0000 0 12.011 16.306982 -14.129209 0.000000 29 C 6.0000 0 12.011 20.762846 -5.688588 0.000000 30 C 6.0000 0 12.011 21.016602 1.495662 0.000000 31 C 6.0000 0 12.011 18.682965 8.314573 -0.000000 32 C 6.0000 0 12.011 14.265499 14.009072 -0.000000 33 C 6.0000 0 12.011 8.301351 18.052845 -0.000000 34 C 6.0000 0 12.011 10.434365 16.927470 -0.000000 35 C 6.0000 0 12.011 3.756863 19.638550 -0.000000 36 C 6.0000 0 12.011 -3.429750 20.138399 -0.000000 37 C 6.0000 0 12.011 -10.378341 18.274598 0.000000 38 C 6.0000 0 12.011 -14.436791 15.694792 0.000000 39 C 6.0000 0 12.011 -18.989424 10.122535 0.000000 40 C 6.0000 0 12.011 -20.011517 7.944333 0.000000 41 C 6.0000 0 12.011 -21.301689 0.864676 0.000000 42 C 6.0000 0 12.011 -19.799829 -6.170738 0.000000 43 C 6.0000 0 12.011 -15.984895 -12.283181 -0.000000 44 C 6.0000 0 12.011 -10.444170 -16.890606 -0.000000 45 C 6.0000 0 12.011 -3.745397 -19.550573 -0.000000 46 C 6.0000 0 12.011 3.442787 -20.047636 -0.000000 47 C 6.0000 0 12.011 8.167469 -19.124814 -0.000000 48 C 6.0000 0 12.011 14.517822 -15.751147 0.000000 49 C 6.0000 0 12.011 19.084874 -10.200291 0.000000 50 C 6.0000 0 12.011 20.067777 -8.003980 0.000000 51 C 6.0000 0 12.011 21.234209 -0.900368 0.000000 52 C 6.0000 0 12.011 19.710874 6.132305 0.000000 53 C 6.0000 0 12.011 15.930626 12.267248 -0.000000 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813282607304 0.00000000 0.00000000 C 2 1 0 3.811539573973 161.82875544 0.00000000 C 3 2 1 3.812885435067 162.17667642 0.00000000 C 4 3 2 3.810742145772 161.52194707 0.00000000 C 5 4 3 3.811266644834 159.85701222 0.00000000 C 6 5 4 5.051280008639 154.29535214 0.00000000 C 7 6 5 3.801933161040 153.33149557 0.00000000 C 8 7 6 6.300771609660 151.67551097 0.00000000 C 9 8 7 3.814082249253 155.50034028 0.00000000 C 10 9 8 3.811604806452 162.13834417 0.00000000 C 11 10 9 3.812754837983 162.20672060 0.00000000 C 12 11 10 3.810174047448 161.18146499 0.00000000 C 13 12 11 3.810176241361 159.26408461 0.00000000 C 14 13 12 5.053924279456 153.71838568 0.00000000 C 15 14 13 3.803619182323 155.04143761 0.00000000 C 16 15 14 2.547475084257 161.57418517 0.00000000 C 1 2 3 1.275318339497 5.76589082 179.99999915 C 17 16 15 1.276723443958 169.70329133 0.00000000 C 15 14 13 1.273334727312 162.76211964 0.00000000 C 14 13 12 1.272948870205 164.59208873 0.00000000 C 13 12 11 1.279204911436 166.66266989 0.00000000 C 12 11 10 1.275875535506 167.82251545 0.00000000 C 11 10 9 1.276197984124 168.47650823 0.00000000 C 10 9 8 1.275017941015 168.05913269 0.00000000 C 9 8 7 1.275381213207 161.09680393 0.00000000 C 9 8 7 2.547747257599 9.52509592 179.99999852 C 8 7 6 1.277412845084 164.48411492 0.00000000 C 7 6 5 1.273523938120 161.42535333 0.00000000 C 6 5 4 1.272965453033 165.30482251 0.00000000 C 5 4 3 1.279044443417 166.99691299 0.00000000 C 4 3 2 1.275857634021 168.01603514 0.00000000 C 3 2 1 1.276095516837 168.41208994 0.00000000 C 2 1 18 1.275058690604 167.74626674 180.00000000 C 3 2 1 1.275072938163 6.40551152 180.00000000 C 18 1 19 1.275498771452 174.42915452 0.00000000 C 19 17 16 1.274638544347 173.31188218 0.00000000 C 17 16 15 1.274032698216 3.21564590 179.99999915 C 16 15 14 1.273760558076 7.10003587 179.99999852 C 15 14 13 1.278246708679 10.64504846 179.99999915 C 40 15 20 1.273244652386 173.05912938 0.00000000 C 22 13 23 1.273168489434 172.54288240 0.00000000 C 13 12 11 1.274355591760 6.47883206 180.00000085 C 24 11 25 1.275110827539 173.59695493 0.00000000 C 11 10 9 1.274995307965 6.37561207 180.00000000 C 26 9 8 1.275428512419 174.59828082 0.00000000 C 27 9 26 1.274751946143 2.80904898 179.99999915 C 28 8 7 1.274142014593 173.72932840 0.00000000 C 8 7 6 1.273869011367 7.39497039 179.99999879 C 7 6 5 1.278232771303 11.06292870 180.00000000 C 50 7 29 1.273315179403 172.59687343 0.00000000 C 31 5 32 1.273143218639 172.79471090 0.00000000 C 5 4 3 1.274331711758 6.32449142 180.00000085 C 33 3 35 1.275152074268 173.59917765 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.206059799049 0.00000000 0.00000000 C 2 1 0 7.202765943412 161.82875544 0.00000000 C 3 2 1 7.205309252295 162.17667642 0.00000000 C 4 3 2 7.201259022500 161.52194707 0.00000000 C 5 4 3 7.202250182085 159.85701222 0.00000000 C 6 5 4 9.545535842079 154.29535214 0.00000000 C 7 6 5 7.184612453840 153.33149557 0.00000000 C 8 7 6 11.906732774644 151.67551097 0.00000000 C 9 8 7 7.207570903339 155.50034028 0.00000000 C 10 9 8 7.202889214933 162.13834417 0.00000000 C 11 10 9 7.205062459570 162.20672060 0.00000000 C 12 11 10 7.200185472251 161.18146499 0.00000000 C 13 12 11 7.200189618146 159.26408461 0.00000000 C 14 13 12 9.550532789746 153.71838568 0.00000000 C 15 14 13 7.187798572321 155.04143761 0.00000000 C 16 15 14 4.814030242234 161.57418517 0.00000000 C 1 2 3 2.410002395216 5.76589082 179.99999915 C 17 16 15 2.412657657838 169.70329133 0.00000000 C 15 14 13 2.406253911430 162.76211964 0.00000000 C 14 13 12 2.405524747171 164.59208873 0.00000000 C 13 12 11 2.417346951782 166.66266989 0.00000000 C 12 11 10 2.411055343076 167.82251545 0.00000000 C 11 10 9 2.411664682657 168.47650823 0.00000000 C 10 9 8 2.409434724354 168.05913269 0.00000000 C 9 8 7 2.410121209309 161.09680393 0.00000000 C 9 8 7 4.814544575311 9.52509592 179.99999852 C 8 7 6 2.413960437163 164.48411492 0.00000000 C 7 6 5 2.406611468040 161.42535333 0.00000000 C 6 5 4 2.405556084175 165.30482251 0.00000000 C 5 4 3 2.417043711172 166.99691299 0.00000000 C 4 3 2 2.411021514172 168.01603514 0.00000000 C 3 2 1 2.411471047547 168.41208994 0.00000000 C 2 1 18 2.409511729917 167.74626674 180.00000000 C 3 2 1 2.409538653902 6.40551152 180.00000000 C 18 1 19 2.410343362198 174.42915452 0.00000000 C 19 17 16 2.408717768555 173.31188218 0.00000000 C 17 16 15 2.407572885290 3.21564590 179.99999915 C 16 15 14 2.407058614955 7.10003587 179.99999852 C 15 14 13 2.415536210989 10.64504846 179.99999915 C 40 15 20 2.406083694488 173.05912938 0.00000000 C 22 13 23 2.405939767369 172.54288240 0.00000000 C 13 12 11 2.408183065657 6.47883206 180.00000085 C 24 11 25 2.409610254447 173.59695493 0.00000000 C 11 10 9 2.409391954089 6.37561207 180.00000000 C 26 9 8 2.410210591867 174.59828082 0.00000000 C 27 9 26 2.408932066893 2.80904898 179.99999915 C 28 8 7 2.407779463303 173.72932840 0.00000000 C 8 7 6 2.407263561973 7.39497039 179.99999879 C 7 6 5 2.415509873166 11.06292870 180.00000000 C 50 7 29 2.406216971237 172.59687343 0.00000000 C 31 5 32 2.405892012487 172.79471090 0.00000000 C 5 4 3 2.408137938994 6.32449142 180.00000085 C 33 3 35 2.409688199467 173.59917765 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29139 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71650 la=0 lb=0: 8320 shell pairs la=1 lb=0: 11554 shell pairs la=1 lb=1: 4069 shell pairs la=2 lb=0: 2820 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.20 MB left = 7453.80 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.256337150512 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.783e-09 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.958e-06 Time for construction of square roots ... 0.160 sec Total time needed ... 0.317 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327359 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.0 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8219972717870405 0.00e+00 1.02e-03 3.09e-03 1.59e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.029) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8230917779264928 -1.09e-03 8.46e-04 2.37e-03 1.12e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8238828271423699 -7.91e-04 6.03e-04 1.65e-03 7.88e-03 0.700 1.3 4 -2055.8244363876256102 -5.54e-04 1.42e-03 3.92e-03 5.51e-03 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2055.8257297785621631 -1.29e-03 5.14e-05 1.35e-04 7.31e-05 2.5 *** Restarting incremental Fock matrix formation *** 6 -2055.8257298903454284 -1.12e-07 5.63e-05 1.33e-04 6.57e-05 2.2 7 -2055.8257285253848750 1.36e-06 3.21e-05 7.68e-05 1.66e-04 1.3 8 -2055.8257301617468329 -1.64e-06 1.36e-05 6.36e-05 1.33e-05 1.5 9 -2055.8257301371504582 2.46e-08 8.02e-06 3.67e-05 1.80e-05 1.2 10 -2055.8257302014617380 -6.43e-08 3.84e-06 1.28e-05 3.78e-06 1.5 11 -2055.8257301967823878 4.68e-09 2.42e-06 5.89e-06 1.09e-05 1.3 12 -2055.8257302041411094 -7.36e-09 1.47e-06 6.03e-06 1.01e-06 1.4 13 -2055.8257302036190595 5.22e-10 8.87e-07 4.19e-06 1.95e-06 1.5 14 -2055.8257302044621611 -8.43e-10 4.85e-07 1.91e-06 5.14e-07 1.5 15 -2055.8257302043602976 1.02e-10 3.32e-07 1.36e-06 9.45e-07 1.6 16 -2055.8257302044767130 -1.16e-10 1.46e-07 5.72e-07 1.33e-07 1.6 17 -2055.8257302044912649 -1.46e-11 8.95e-08 3.38e-07 2.40e-07 1.7 18 -2055.8257302044830794 8.19e-12 8.49e-08 2.50e-07 6.73e-08 1.7 19 -2055.8257302044839889 -9.09e-13 4.43e-08 1.56e-07 7.29e-08 1.9 20 -2055.8257302045039978 -2.00e-11 6.31e-08 1.23e-07 3.02e-08 1.9 21 -2055.8257302044921744 1.18e-11 3.24e-08 7.53e-08 4.21e-08 2.0 22 -2055.8257302044921744 0.00e+00 2.99e-08 6.06e-08 7.99e-09 2.2 ***Energy convergence achieved*** 23 -2055.8257302044748940 1.73e-11 1.75e-08 2.94e-08 8.60e-09 2.3 24 -2055.8257302044930839 -1.82e-11 1.90e-08 4.44e-08 4.70e-09 2.3 25 -2055.8257302044903554 2.73e-12 9.56e-09 1.98e-08 2.99e-09 2.6 *** Restarting incremental Fock matrix formation *** 26 -2055.8257302044894459 9.09e-13 4.02e-09 6.50e-09 1.86e-09 2.2 27 -2055.8257302044876269 1.82e-12 2.27e-09 3.21e-09 1.68e-09 2.3 28 -2055.8257302044930839 -5.46e-12 2.25e-10 4.67e-10 1.01e-09 2.2 29 -2055.8257302044867174 6.37e-12 3.05e-10 8.06e-10 1.00e-09 3.3 ***Orbital Rotation convergence achieved*** 30 -2055.8257302044821699 4.55e-12 3.16e-10 8.32e-10 1.00e-09 2.4 31 -2055.8257302044830794 -9.09e-13 0.00e+00 0.00e+00 9.98e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 32 -2055.8257302044830794 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.1 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 32 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82573020448308 Eh -55941.86215 eV Components: Nuclear Repulsion : 3317.25633715051208 Eh 90267.13403 eV Electronic Energy : -5373.08206735499516 Eh -146208.99617 eV One Electron Energy: -9352.77513274703597 Eh -254501.94999 eV Two Electron Energy: 3979.69306539204081 Eh 108292.95382 eV Virial components: Potential Energy : -4103.10873187385005 Eh -111651.26483 eV Kinetic Energy : 2047.28300166936674 Eh 55709.40269 eV Virial Ratio : 2.00417271502189 DFT components: N(Alpha) : 161.999999553632 electrons N(Beta) : 161.999999553632 electrons N(Total) : 323.999999107265 electrons E(X) : -280.276540318754 Eh E(C) : -10.570519162753 Eh E(XC) : -290.847059481506 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 7.3137e-05 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9841e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 10 sec Finished LeanSCF after 71.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.1 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020635437 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811601 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843554041150 ------------------------- -------------------- ************************************************************ * 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 : 0.000000344 0.000020856 -0.000000000 2 C : 0.000006618 0.000019078 -0.000000000 3 C : 0.000011949 0.000015695 -0.000000000 4 C : 0.000016862 0.000011625 -0.000000000 5 C : 0.000021623 0.000006035 0.000000000 6 C : 0.000024412 -0.000002404 0.000000000 7 C : 0.000020931 -0.000014923 0.000000000 8 C : 0.000012809 -0.000020963 0.000000000 9 C : -0.000000327 -0.000020203 -0.000000000 10 C : -0.000006378 -0.000018777 -0.000000000 11 C : -0.000011793 -0.000015770 -0.000000000 12 C : -0.000017095 -0.000011973 -0.000000000 13 C : -0.000022325 -0.000006240 0.000000000 14 C : -0.000025072 0.000002891 0.000000000 15 C : -0.000019474 0.000013936 0.000000000 16 C : -0.000013103 0.000020512 0.000000000 17 C : -0.000007204 0.000021678 -0.000000000 18 C : 0.000002469 0.000020042 -0.000000000 19 C : -0.000004445 0.000021559 -0.000000000 20 C : -0.000018087 0.000016716 0.000000000 21 C : -0.000024071 0.000006043 0.000000000 22 C : -0.000023930 -0.000003546 0.000000000 23 C : -0.000018996 -0.000010419 -0.000000000 24 C : -0.000013711 -0.000014835 -0.000000000 25 C : -0.000008252 -0.000017917 -0.000000000 26 C : -0.000002337 -0.000019467 -0.000000000 27 C : 0.000004129 -0.000020851 -0.000000000 28 C : 0.000009474 -0.000021021 0.000000000 29 C : 0.000018992 -0.000017850 0.000000000 30 C : 0.000024081 -0.000005515 0.000000000 31 C : 0.000023077 0.000003519 0.000000000 32 C : 0.000018613 0.000010088 -0.000000000 33 C : 0.000013789 0.000014650 -0.000000000 34 C : 0.000008472 0.000018026 -0.000000000 35 C : 0.000010533 0.000017350 -0.000000000 36 C : 0.000004577 0.000019666 -0.000000000 37 C : -0.000001954 0.000021029 -0.000000000 38 C : -0.000009971 0.000021114 0.000000000 39 C : -0.000015543 0.000018525 0.000000000 40 C : -0.000021039 0.000011458 0.000000000 41 C : -0.000022642 0.000008877 0.000000000 42 C : -0.000024800 -0.000000421 0.000000000 43 C : -0.000020537 -0.000008448 0.000000000 44 C : -0.000015357 -0.000013429 -0.000000000 45 C : -0.000010312 -0.000017332 -0.000000000 46 C : -0.000004369 -0.000019211 -0.000000000 47 C : 0.000001810 -0.000020285 -0.000000000 48 C : 0.000006725 -0.000021166 -0.000000000 49 C : 0.000015779 -0.000019470 0.000000000 50 C : 0.000022409 -0.000011832 0.000000000 51 C : 0.000023435 -0.000008646 0.000000000 52 C : 0.000023927 0.000000657 0.000000000 53 C : 0.000020010 0.000008152 0.000000000 54 C : 0.000015274 0.000013139 -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 ... 0.0001644847 RMS gradient ... 0.0000129231 MAX gradient ... 0.0000250719 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000016961 0.000660919 -0.000000000 2 C : 0.000794954 0.000058666 -0.000000000 3 C : -0.000947235 -0.000468154 -0.000000000 4 C : -0.000666715 0.000613520 0.000000000 5 C : -0.000775113 0.003063786 0.000000000 6 C : 0.000065879 -0.003634396 0.000000000 7 C : -0.001797625 -0.002240811 -0.000000000 8 C : 0.001987391 0.000025929 0.000000000 9 C : -0.000084760 -0.000712101 -0.000000000 10 C : -0.000744292 -0.000036509 -0.000000000 11 C : 0.001010008 0.000474308 -0.000000000 12 C : 0.000745303 -0.000754629 0.000000000 13 C : 0.000772668 -0.003040463 -0.000000000 14 C : -0.000268408 0.003760935 0.000000000 15 C : 0.002227072 0.002044267 -0.000000000 16 C : -0.002004241 -0.000034479 0.000000000 17 C : -0.001213404 -0.000046223 -0.000000000 18 C : 0.000131483 -0.000622159 -0.000000000 19 C : 0.000719862 0.000303366 -0.000000000 20 C : -0.002666814 -0.001033915 0.000000000 21 C : -0.001111433 -0.004283064 -0.000000000 22 C : -0.001082307 0.004220835 0.000000000 23 C : -0.001103555 0.000841199 0.000000000 24 C : -0.000555526 -0.000177353 0.000000000 25 C : 0.001114554 0.000131217 0.000000000 26 C : -0.000139791 0.000621529 -0.000000000 27 C : -0.000707029 -0.000247300 -0.000000000 28 C : -0.001815717 0.000004344 -0.000000000 29 C : 0.002664129 0.001025149 0.000000000 30 C : 0.000992024 0.004314843 0.000000000 31 C : 0.001093311 -0.004249490 0.000000000 32 C : 0.001086476 -0.000842351 0.000000000 33 C : 0.000556588 0.000202175 0.000000000 34 C : -0.001146150 -0.000246480 0.000000000 35 C : 0.001177629 0.000562582 -0.000000000 36 C : -0.000436786 0.000265638 -0.000000000 37 C : -0.000341771 -0.000632672 0.000000000 38 C : 0.001802741 0.000052928 -0.000000000 39 C : 0.002229996 0.000584826 -0.000000000 40 C : -0.001131573 -0.002453986 0.000000000 41 C : 0.001377216 0.003823623 0.000000000 42 C : 0.000265420 -0.003483914 -0.000000000 43 C : 0.000233465 0.000331539 -0.000000000 44 C : 0.000332268 -0.000266097 -0.000000000 45 C : -0.001215053 -0.000514398 -0.000000000 46 C : 0.000445485 -0.000220432 -0.000000000 47 C : 0.000330624 0.000624938 0.000000000 48 C : 0.001199279 0.000058393 -0.000000000 49 C : -0.002289902 -0.000522591 -0.000000000 50 C : 0.001111959 0.002475888 0.000000000 51 C : -0.001306733 -0.003802470 0.000000000 52 C : -0.000293122 0.003473339 -0.000000000 53 C : -0.000236585 -0.000353559 -0.000000000 54 C : -0.000403106 0.000299317 -0.000000000 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0001627962 Norm of the Cartesian gradient ... 0.0167241577 RMS gradient ... 0.0013139739 MAX gradient ... 0.0043148427 ------- TIMINGS ------- Total SCF gradient time .... 1.267 sec Densities .... 0.030 sec ( 2.3%) One electron gradient .... 0.078 sec ( 6.2%) RI-J Coulomb gradient .... 0.379 sec ( 29.9%) XC gradient .... 0.665 sec ( 52.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843554041 Eh Current gradient norm .... 0.016724158 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 .... 0.997645707 Lowest eigenvalues of augmented Hessian: -0.000198045 0.008956332 0.009999997 0.009999998 0.009999999 Length of the computed step .... 0.068740572 The final length of the internal step .... 0.068740572 Converting the step to Cartesian space: Initial RMS(Int)= 0.0051815156 Transforming coordinates: Iter 0: RMS(Cart)= 0.0105039588 RMS(Int)= 0.0051809215 done Storing new coordinates .... done The predicted energy change is .... -0.000099490 Previously predicted energy change .... -0.000338919 Actually observed energy change .... -0.000430174 Ratio of predicted to observed change .... 1.269254712 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004301744 0.0000050000 NO RMS gradient 0.0007200197 0.0001000000 NO MAX gradient 0.0031022828 0.0003000000 NO RMS step 0.0051815156 0.0020000000 NO MAX step 0.0452833376 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0240 Max(Angles) 0.50 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0646 0.000045 -0.0016 11.0630 2. B(C 6,C 0) 19.8785 0.000138 -0.0095 19.8690 3. B(C 6,C 3) 11.9726 0.000075 -0.0020 11.9706 4. B(C 13,C 3) 20.7702 0.000058 -0.0019 20.7683 5. B(C 13,C 6) 22.2250 0.000266 -0.0240 22.2010 6. B(C 13,C 0) 13.9473 -0.000081 0.0075 13.9548 7. B(C 17,C 0) 1.2753 -0.000081 -0.0000 1.2753 8. B(C 18,C 16) 1.2767 0.000445 -0.0001 1.2766 9. B(C 19,C 14) 1.2733 -0.001259 0.0006 1.2739 10. B(C 20,C 13) 1.2729 -0.001356 0.0007 1.2737 11. B(C 21,C 12) 1.2792 0.002953 -0.0022 1.2770 12. B(C 22,C 11) 1.2759 0.001302 -0.0019 1.2739 13. B(C 23,C 10) 1.2762 0.000143 -0.0004 1.2758 14. B(C 24,C 6) 14.1540 0.000101 -0.0111 14.1429 15. B(C 24,C 3) 20.2570 -0.000003 0.0054 20.2624 16. B(C 24,C 0) 20.5975 -0.000034 0.0066 20.6041 17. B(C 24,C 13) 13.1660 0.000154 -0.0109 13.1552 18. B(C 24,C 9) 1.2750 -0.000521 0.0004 1.2754 19. B(C 25,C 8) 1.2754 -0.000093 -0.0001 1.2753 20. B(C 27,C 7) 1.2774 0.000809 -0.0007 1.2767 21. B(C 28,C 6) 1.2735 -0.001363 0.0006 1.2741 22. B(C 29,C 5) 1.2730 -0.001611 0.0009 1.2738 23. B(C 30,C 4) 1.2790 0.002894 -0.0022 1.2768 24. B(C 31,C 3) 1.2759 0.001261 -0.0019 1.2740 25. B(C 32,C 2) 1.2761 0.000154 -0.0003 1.2758 26. B(C 33,C 1) 1.2751 -0.000546 0.0005 1.2755 27. B(C 34,C 33) 1.2762 0.000377 -0.0006 1.2756 28. B(C 34,C 2) 1.2751 -0.000330 0.0004 1.2755 29. B(C 35,C 17) 1.2755 -0.000287 0.0002 1.2757 30. B(C 35,C 1) 1.2758 0.000179 -0.0002 1.2757 31. B(C 36,C 18) 1.2746 -0.000297 -0.0001 1.2746 32. B(C 36,C 0) 1.2761 0.000102 0.0001 1.2762 33. B(C 37,C 16) 1.2740 -0.000719 0.0004 1.2744 34. B(C 37,C 15) 1.2774 0.000920 -0.0007 1.2767 35. B(C 38,C 19) 1.2779 0.001299 -0.0009 1.2770 36. B(C 38,C 15) 1.2738 -0.000795 0.0007 1.2744 37. B(C 39,C 14) 1.2782 0.001752 -0.0013 1.2770 38. B(C 40,C 39) 1.2732 -0.000951 0.0007 1.2739 39. B(C 40,C 20) 1.2794 0.003102 -0.0021 1.2773 40. B(C 41,C 21) 1.2732 -0.001390 0.0008 1.2739 41. B(C 41,C 13) 1.2789 0.002113 -0.0018 1.2772 42. B(C 42,C 22) 1.2766 0.000033 0.0001 1.2768 43. B(C 42,C 12) 1.2744 -0.000175 0.0000 1.2744 44. B(C 43,C 23) 1.2751 -0.000163 -0.0003 1.2748 45. B(C 43,C 11) 1.2764 0.000264 0.0001 1.2765 46. B(C 44,C 24) 1.2763 0.000385 -0.0006 1.2757 47. B(C 44,C 10) 1.2750 -0.000392 0.0004 1.2754 48. B(C 45,C 25) 1.2754 -0.000301 0.0001 1.2755 49. B(C 45,C 9) 1.2759 0.000166 -0.0002 1.2757 50. B(C 46,C 26) 1.2748 -0.000401 -0.0001 1.2747 51. B(C 46,C 8) 1.2761 -0.000023 0.0001 1.2762 52. B(C 47,C 27) 1.2741 -0.000831 0.0004 1.2745 53. B(C 47,C 26) 1.2767 0.000324 -0.0001 1.2766 54. B(C 48,C 28) 1.2779 0.001208 -0.0009 1.2770 55. B(C 48,C 7) 1.2739 -0.000905 0.0007 1.2745 56. B(C 49,C 6) 1.2782 0.001577 -0.0013 1.2770 57. B(C 50,C 49) 1.2733 -0.001148 0.0008 1.2741 58. B(C 50,C 29) 1.2793 0.002856 -0.0020 1.2773 59. B(C 51,C 30) 1.2731 -0.001489 0.0008 1.2740 60. B(C 51,C 5) 1.2787 0.001997 -0.0017 1.2770 61. B(C 52,C 31) 1.2765 -0.000008 0.0002 1.2767 62. B(C 52,C 4) 1.2743 -0.000247 0.0001 1.2744 63. B(C 53,C 32) 1.2752 -0.000121 -0.0003 1.2749 64. B(C 53,C 3) 1.2763 0.000385 0.0001 1.2764 65. A(C 17,C 0,C 36) 173.27 -0.000092 0.06 173.34 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000000 0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.71 -0.000261 -0.09 173.62 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000000 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 174.82 0.000655 -0.46 174.36 70. L(C 31,C 3,C 53,C 52, 1) 174.08 0.000588 -0.33 173.76 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.32 -0.000159 -0.16 173.16 74. A(C 29,C 5,C 51) 172.38 -0.000771 0.02 172.40 75. A(C 28,C 6,C 49) 172.49 0.000753 0.02 172.51 76. A(C 27,C 7,C 48) 171.88 -0.000858 0.41 172.29 77. A(C 25,C 8,C 46) 173.43 -0.000247 0.06 173.48 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000000 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.85 -0.000106 -0.02 173.83 80. L(C 23,C 10,C 44,C 24, 1) 174.85 0.000599 -0.43 174.42 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000000 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.96 -0.000007 -0.37 173.59 84. L(C 21,C 12,C 42,C 41, 1) 173.14 -0.000100 -0.19 172.95 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 171.93 -0.000209 0.01 171.95 87. A(C 19,C 14,C 39) 173.41 0.000733 -0.02 173.38 88. A(C 37,C 15,C 38) 171.88 -0.001181 0.47 172.35 89. L(C 18,C 16,C 37,C 36, 1) 172.92 -0.000431 -0.06 172.86 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000000 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 174.43 0.000656 -0.19 174.24 93. A(C 16,C 18,C 36) 173.31 -0.000077 0.17 173.48 94. A(C 14,C 19,C 38) 171.67 -0.001109 0.30 171.97 95. A(C 13,C 20,C 40) 172.63 0.000341 -0.01 172.63 96. A(C 12,C 21,C 41) 172.54 -0.000496 0.08 172.63 97. A(C 11,C 22,C 42) 173.19 -0.000546 0.18 173.37 98. A(C 10,C 23,C 43) 173.60 -0.000356 0.21 173.81 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000000 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.53 0.000381 -0.11 174.42 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000000 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 174.60 0.000635 -0.18 174.42 103. A(C 46,C 26,C 47) 173.58 0.000084 0.11 173.69 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000000 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.73 0.000388 -0.25 173.48 106. A(C 6,C 28,C 48) 171.22 -0.000943 0.31 171.52 107. A(C 5,C 29,C 50) 172.73 -0.000100 -0.01 172.72 108. A(C 4,C 30,C 51) 172.79 -0.000737 0.11 172.90 109. A(C 3,C 31,C 52) 173.33 -0.000160 0.22 173.55 110. A(C 2,C 32,C 53) 173.60 -0.000115 0.21 173.81 111. L(C 1,C 33,C 34,C 2, 1) 174.57 0.000296 -0.22 174.35 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000000 -0.00 180.00 113. A(C 2,C 34,C 33) 173.11 -0.000840 0.43 173.54 114. A(C 1,C 35,C 17) 173.85 -0.000003 0.14 173.99 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000000 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 174.16 0.000626 -0.18 173.98 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000000 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.58 0.000076 -0.19 173.39 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000000 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 173.51 0.000068 -0.39 173.12 121. A(C 14,C 39,C 40) 173.06 0.000984 -0.02 173.04 122. A(C 20,C 40,C 39) 172.79 0.000679 0.12 172.91 123. A(C 13,C 41,C 21) 172.72 -0.000061 -0.02 172.69 124. A(C 12,C 42,C 22) 173.69 0.000080 -0.04 173.65 125. A(C 11,C 43,C 23) 174.00 -0.000086 0.12 174.12 126. A(C 10,C 44,C 24) 173.17 -0.000795 0.50 173.67 127. A(C 9,C 45,C 25) 174.02 0.000115 0.18 174.19 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 174.38 0.000610 -0.21 174.18 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000000 -0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.16 -0.000173 -0.12 173.04 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 173.29 0.000364 -0.42 172.87 134. A(C 6,C 49,C 50) 172.60 0.000797 0.01 172.60 135. A(C 29,C 50,C 49) 172.60 0.000361 0.12 172.72 136. A(C 5,C 51,C 30) 172.99 -0.000486 -0.01 172.98 137. A(C 4,C 52,C 31) 173.85 0.000250 -0.00 173.85 138. A(C 3,C 53,C 32) 174.10 0.000385 0.13 174.23 139. D(C 18,C 16,C 15,C 38) -0.00 -0.000000 0.00 0.00 140. D(C 16,C 18,C 0,C 17) -0.00 -0.000000 0.00 0.00 141. D(C 14,C 19,C 15,C 37) -0.00 -0.000000 0.00 0.00 142. D(C 38,C 19,C 14,C 39) -0.00 -0.000000 0.00 0.00 143. D(C 40,C 20,C 13,C 41) -0.00 0.000000 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) -0.00 -0.000000 0.00 0.00 145. D(C 7,C 27,C 26,C 46) -0.00 -0.000000 0.00 0.00 146. D(C 6,C 28,C 7,C 27) -0.00 -0.000000 0.00 0.00 147. D(C 48,C 28,C 6,C 49) -0.00 -0.000000 0.00 0.00 148. D(C 50,C 29,C 5,C 51) 0.00 0.000000 -0.00 0.00 149. D(C 33,C 34,C 32,C 53) 0.00 0.000000 -0.00 -0.00 150. D(C 2,C 34,C 1,C 35) 0.00 0.000000 -0.00 -0.00 151. D(C 17,C 35,C 33,C 34) 0.00 -0.000000 -0.00 -0.00 152. D(C 1,C 35,C 0,C 36) -0.00 -0.000000 0.00 0.00 153. D(C 15,C 37,C 18,C 36) -0.00 -0.000000 0.00 0.00 154. D(C 40,C 39,C 14,C 19) -0.00 -0.000000 0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000000 0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 -0.000000 -0.00 0.00 157. D(C 13,C 41,C 21,C 12) 0.00 0.000000 -0.00 -0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000000 -0.00 -0.00 159. D(C 12,C 42,C 22,C 11) 0.00 0.000000 -0.00 -0.00 160. D(C 22,C 42,C 21,C 41) 0.00 0.000000 -0.00 -0.00 161. D(C 11,C 43,C 23,C 10) -0.00 0.000000 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.00 0.000000 -0.00 -0.00 163. D(C 24,C 44,C 23,C 43) 0.00 0.000000 -0.00 -0.00 164. D(C 10,C 44,C 9,C 45) -0.00 0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) -0.00 -0.000000 -0.00 -0.00 166. D(C 9,C 45,C 8,C 46) -0.00 -0.000000 0.00 0.00 167. D(C 26,C 47,C 7,C 48) -0.00 -0.000000 0.00 0.00 168. D(C 50,C 49,C 6,C 28) -0.00 -0.000000 0.00 0.00 169. D(C 49,C 50,C 29,C 5) -0.00 -0.000000 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000000 0.00 0.00 171. D(C 5,C 51,C 30,C 4) -0.00 0.000000 -0.00 -0.00 172. D(C 30,C 51,C 5,C 29) -0.00 0.000000 -0.00 -0.00 173. D(C 4,C 52,C 31,C 3) 0.00 0.000000 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.00 0.000000 -0.00 -0.00 175. D(C 3,C 53,C 32,C 2) 0.00 0.000000 -0.00 -0.00 176. D(C 32,C 53,C 31,C 52) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.273 %) Internal coordinates : 0.000 s ( 0.600 %) B/P matrices and projection : 0.005 s (49.432 %) Hessian update/contruction : 0.001 s ( 5.548 %) Making the step : 0.003 s (24.502 %) Converting the step to Cartesian: 0.000 s ( 4.029 %) Storing new data : 0.000 s ( 0.355 %) Checking convergence : 0.000 s ( 0.864 %) Final printing : 0.002 s (14.388 %) Total time : 0.011 s Time for energy+gradient : 133.983 s Time for complete geometry iter : 147.442 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.534912 10.716432 0.000001 C 3.219351 10.048874 0.000001 C 6.575759 8.240957 0.000001 C 9.215163 5.489003 0.000000 C 10.843134 2.044734 -0.000000 C 11.183824 -1.748427 -0.000001 C 9.418037 -6.479925 -0.000001 C 6.637981 -9.073475 -0.000000 C 0.544633 -10.665955 0.000001 C -3.210686 -10.000016 0.000001 C -6.583918 -8.223035 0.000001 C -9.255272 -5.502375 0.000000 C -10.897643 -2.065887 -0.000000 C -11.209800 1.728418 -0.000001 C -9.358240 6.429398 -0.000001 C -6.604681 9.053534 -0.000000 C -4.304033 10.146107 0.000000 C 0.736901 10.622166 0.000001 C -3.070702 10.475568 0.000000 C -8.561305 7.423206 -0.000001 C -10.973873 2.980061 -0.000001 C -11.164311 -0.817088 -0.000001 C -9.931883 -4.422974 -0.000000 C -7.569275 -7.412628 0.000001 C -4.393591 -9.523166 0.000001 C -0.726923 -10.568096 0.000001 C 3.082382 -10.442757 0.000000 C 5.507901 -9.667499 -0.000000 C 8.616952 -7.470646 -0.000001 C 10.973339 -3.004732 -0.000001 C 11.113046 0.796775 -0.000001 C 9.883672 4.404550 -0.000000 C 7.550996 7.418490 0.000001 C 4.398719 9.563017 0.000001 C 5.524612 8.963381 0.000001 C 1.993167 10.400661 0.000001 C -1.809922 10.662523 0.000000 C -5.484870 9.666768 -0.000000 C -7.631010 8.298050 -0.000000 C -10.036922 5.347749 -0.000001 C -10.578141 4.194512 -0.000001 C -11.268268 0.452584 -0.000001 C -10.480555 -3.270098 -0.000000 C -8.460800 -6.501449 0.000000 C -5.524821 -8.933547 0.000001 C -1.983140 -10.347053 0.000001 C 1.819911 -10.618844 0.000000 C 4.319670 -10.128555 0.000000 C 7.676432 -8.334499 -0.000000 C 10.084669 -5.390780 -0.000001 C 10.604381 -4.227535 -0.000001 C 11.226426 -0.472139 -0.000001 C 10.427214 3.249389 -0.000000 C 8.431223 6.496274 0.000000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.010837 20.251123 0.000001 1 C 6.0000 0 12.011 6.083692 18.989620 0.000002 2 C 6.0000 0 12.011 12.426383 15.573151 0.000001 3 C 6.0000 0 12.011 17.414134 10.372712 0.000000 4 C 6.0000 0 12.011 20.490553 3.863988 -0.000001 5 C 6.0000 0 12.011 21.134365 -3.304049 -0.000001 6 C 6.0000 0 12.011 17.797511 -12.245284 -0.000001 7 C 6.0000 0 12.011 12.543966 -17.146382 -0.000000 8 C 6.0000 0 12.011 1.029208 -20.155735 0.000001 9 C 6.0000 0 12.011 -6.067317 -18.897292 0.000002 10 C 6.0000 0 12.011 -12.441802 -15.539284 0.000001 11 C 6.0000 0 12.011 -17.489929 -10.397982 0.000000 12 C 6.0000 0 12.011 -20.593561 -3.903961 -0.000001 13 C 6.0000 0 12.011 -21.183453 3.266236 -0.000001 14 C 6.0000 0 12.011 -17.684510 12.149802 -0.000001 15 C 6.0000 0 12.011 -12.481038 17.108701 -0.000000 16 C 6.0000 0 12.011 -8.133443 19.173364 0.000000 17 C 6.0000 0 12.011 1.392541 20.072985 0.000001 18 C 6.0000 0 12.011 -5.802786 19.795955 0.000001 19 C 6.0000 0 12.011 -16.178522 14.027825 -0.000001 20 C 6.0000 0 12.011 -20.737615 5.631498 -0.000002 21 C 6.0000 0 12.011 -21.097491 -1.544073 -0.000001 22 C 6.0000 0 12.011 -18.768539 -8.358210 -0.000000 23 C 6.0000 0 12.011 -14.303856 -14.007836 0.000001 24 C 6.0000 0 12.011 -8.302683 -17.996175 0.000002 25 C 6.0000 0 12.011 -1.373685 -19.970806 0.000001 26 C 6.0000 0 12.011 5.824858 -19.733951 0.000001 27 C 6.0000 0 12.011 10.408424 -18.268926 -0.000000 28 C 6.0000 0 12.011 16.283680 -14.117474 -0.000001 29 C 6.0000 0 12.011 20.736605 -5.678120 -0.000002 30 C 6.0000 0 12.011 21.000614 1.505686 -0.000001 31 C 6.0000 0 12.011 18.677432 8.323392 -0.000000 32 C 6.0000 0 12.011 14.269315 14.018915 0.000001 33 C 6.0000 0 12.011 8.312374 18.071483 0.000002 34 C 6.0000 0 12.011 10.440003 16.938335 0.000001 35 C 6.0000 0 12.011 3.766541 19.654401 0.000001 36 C 6.0000 0 12.011 -3.420256 20.149248 0.000001 37 C 6.0000 0 12.011 -10.364902 18.267544 -0.000000 38 C 6.0000 0 12.011 -14.420519 15.681042 -0.000001 39 C 6.0000 0 12.011 -18.967035 10.105781 -0.000001 40 C 6.0000 0 12.011 -19.989789 7.926479 -0.000002 41 C 6.0000 0 12.011 -21.293941 0.855259 -0.000001 42 C 6.0000 0 12.011 -19.805378 -6.179589 -0.000000 43 C 6.0000 0 12.011 -15.988596 -12.285958 0.000001 44 C 6.0000 0 12.011 -10.440398 -16.881957 0.000001 45 C 6.0000 0 12.011 -3.747591 -19.553097 0.000002 46 C 6.0000 0 12.011 3.439134 -20.066707 0.000001 47 C 6.0000 0 12.011 8.162993 -19.140195 0.000000 48 C 6.0000 0 12.011 14.506354 -15.749921 -0.000001 49 C 6.0000 0 12.011 19.057263 -10.187098 -0.000001 50 C 6.0000 0 12.011 20.039376 -7.988883 -0.000002 51 C 6.0000 0 12.011 21.214870 -0.892214 -0.000001 52 C 6.0000 0 12.011 19.704578 6.140456 -0.000000 53 C 6.0000 0 12.011 15.932703 12.276179 0.000001 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.813151921207 0.00000000 0.00000000 C 2 1 0 3.812353064766 161.77360254 0.00000000 C 3 2 1 3.813096536232 162.11304499 0.00000000 C 4 3 2 3.809629065040 161.49419667 0.00000000 C 5 4 3 3.808431029839 159.83409833 0.00000000 C 6 5 4 5.050254941526 154.40214135 0.00000000 C 7 6 5 3.802000878286 153.47767781 0.00000000 C 8 7 6 6.298006071581 151.63431993 0.00000000 C 9 8 7 3.813908525894 155.29764484 0.00000000 C 10 9 8 3.812657499101 162.27609063 0.00000000 C 11 10 9 3.812888891781 162.25584641 0.00000000 C 12 11 10 3.808783761161 161.06804924 0.00000000 C 13 12 11 3.807123691426 159.15899094 0.00000000 C 14 13 12 5.052474089141 153.79903423 0.00000000 C 15 14 13 3.803706075908 155.11919160 0.00000000 C 16 15 14 2.546899226008 161.78159081 0.00000000 C 1 2 3 1.275301904562 5.84359105 180.00000000 C 17 16 15 1.276577308539 169.55331209 0.00000000 C 15 14 13 1.273875404538 162.77168841 0.00000000 C 14 13 12 1.273684475677 164.62220615 0.00000000 C 13 12 11 1.276953647443 166.50973625 0.00000000 C 12 11 10 1.273934421702 167.60500997 0.00000000 C 11 10 9 1.275808605095 168.34413950 0.00000000 C 10 9 8 1.275401808692 168.10058505 0.00000000 C 9 8 7 1.275316184742 160.95265087 0.00000000 C 9 8 7 2.547544848824 9.62020519 180.00000352 C 8 7 6 1.276693548581 164.71638265 0.00000000 C 7 6 5 1.274073821866 161.50690244 0.00000000 C 6 5 4 1.273815250058 165.35643911 0.00000000 C 5 4 3 1.276814841720 166.90587038 0.00000000 C 4 3 2 1.273947609591 167.84758468 0.00000000 C 3 2 1 1.275750665126 168.16637679 0.00000000 C 2 1 18 1.275525320000 167.69265967 180.00000085 C 3 2 1 1.275463019978 6.19067742 180.00000000 C 18 1 19 1.275644706593 174.23936777 0.00000000 C 19 17 16 1.274566219474 173.47836806 0.00000000 C 17 16 15 1.274418252807 3.30914799 180.00000121 C 16 15 14 1.274405302387 7.26444537 180.00000460 C 15 14 13 1.276939576303 10.60845153 180.00000085 C 40 15 20 1.273920454074 173.03454003 0.00000000 C 22 13 23 1.273920536032 172.62688901 0.00000000 C 13 12 11 1.274396156666 6.44016954 179.99999681 C 24 11 25 1.274780223023 173.81101348 0.00000000 C 11 10 9 1.275348543905 6.07652252 180.00000000 C 26 9 8 1.275515805676 174.42130537 0.00000000 C 27 9 26 1.274691455230 2.91396601 180.00000483 C 28 8 7 1.274544907045 173.47862148 0.00000000 C 8 7 6 1.274544925235 7.57601945 180.00000452 C 7 6 5 1.276963331220 11.00401646 180.00000000 C 50 7 29 1.274064329549 172.60450883 0.00000000 C 31 5 32 1.273969285470 172.90176150 0.00000000 C 5 4 3 1.274434252846 6.25047600 179.99999692 C 33 3 35 1.274865372472 173.80809662 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.205812838116 0.00000000 0.00000000 C 2 1 0 7.204303218222 161.77360254 0.00000000 C 3 2 1 7.205708175683 162.11304499 0.00000000 C 4 3 2 7.199155604751 161.49419667 0.00000000 C 5 4 3 7.196891646323 159.83409833 0.00000000 C 6 5 4 9.543598745966 154.40214135 0.00000000 C 7 6 5 7.184740420888 153.47767781 0.00000000 C 8 7 6 11.901506665062 151.63431993 0.00000000 C 9 8 7 7.207242613767 155.29764484 0.00000000 C 10 9 8 7.204878515742 162.27609063 0.00000000 C 11 10 9 7.205315784537 162.25584641 0.00000000 C 12 11 10 7.197558211920 161.06804924 0.00000000 C 13 12 11 7.194421134759 159.15899094 0.00000000 C 14 13 12 9.547792327210 153.79903423 0.00000000 C 15 14 13 7.187962777398 155.11919160 0.00000000 C 16 15 14 4.812942027851 161.78159081 0.00000000 C 1 2 3 2.409971337690 5.84359105 180.00000000 C 17 16 15 2.412381501917 169.55331209 0.00000000 C 15 14 13 2.407275643315 162.77168841 0.00000000 C 14 13 12 2.406914840057 164.62220615 0.00000000 C 13 12 11 2.413092679378 166.50973625 0.00000000 C 12 11 10 2.407387169591 167.60500997 0.00000000 C 11 10 9 2.410928862929 168.34413950 0.00000000 C 10 9 8 2.410160129137 168.10058505 0.00000000 C 9 8 7 2.409998323319 160.95265087 0.00000000 C 9 8 7 4.814162078159 9.62020519 180.00000352 C 8 7 6 2.412601163762 164.71638265 0.00000000 C 7 6 5 2.407650597726 161.50690244 0.00000000 C 6 5 4 2.407161967823 165.35643911 0.00000000 C 5 4 3 2.412830374577 166.90587038 0.00000000 C 4 3 2 2.407412091090 167.84758468 0.00000000 C 3 2 1 2.410819372256 168.16637679 0.00000000 C 2 1 18 2.410393531682 167.69265967 180.00000085 C 3 2 1 2.410275801703 6.19067742 180.00000000 C 18 1 19 2.410619139647 174.23936777 0.00000000 C 19 17 16 2.408581094353 173.47836806 0.00000000 C 17 16 15 2.408301477876 3.30914799 180.00000121 C 16 15 14 2.408277005129 7.26444537 180.00000460 C 15 14 13 2.413066088778 10.60845153 180.00000085 C 40 15 20 2.407360774600 173.03454003 0.00000000 C 22 13 23 2.407360929479 172.62688901 0.00000000 C 13 12 11 2.408259722221 6.44016954 179.99999681 C 24 11 25 2.408985502452 173.81101348 0.00000000 C 11 10 9 2.410059473276 6.07652252 180.00000000 C 26 9 8 2.410375552216 174.42130537 0.00000000 C 27 9 26 2.408817755635 2.91396601 180.00000483 C 28 8 7 2.408540819700 173.47862148 0.00000000 C 8 7 6 2.408540854074 7.57601945 180.00000452 C 7 6 5 2.413110979065 11.00401646 180.00000000 C 50 7 29 2.407632659846 172.60450883 0.00000000 C 31 5 32 2.407453052566 172.90176150 0.00000000 C 5 4 3 2.408331713568 6.25047600 179.99999692 C 33 3 35 2.409146411592 173.80809662 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29148 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71663 la=0 lb=0: 8322 shell pairs la=1 lb=0: 11556 shell pairs la=1 lb=1: 4070 shell pairs la=2 lb=0: 2824 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.20 MB left = 7453.80 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.897951851335 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.643e-09 Time for diagonalization ... 0.143 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.960e-06 Time for construction of square roots ... 0.156 sec Total time needed ... 0.315 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327368 Total number of batches ... 5131 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.0 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8253427551194363 0.00e+00 4.38e-04 1.09e-03 5.39e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8254934706978929 -1.51e-04 3.67e-04 8.23e-04 3.80e-03 0.700 2.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -2055.8256034509490746 -1.10e-04 9.15e-04 1.93e-03 2.66e-03 1.9 *** Restarting incremental Fock matrix formation *** 4 -2055.8258583884357904 -2.55e-04 8.99e-05 3.88e-04 1.29e-04 1.1 5 -2055.8258560507961192 2.34e-06 5.63e-05 2.08e-04 2.68e-04 1.2 6 -2055.8258595959591730 -3.55e-06 4.87e-05 2.47e-04 8.32e-05 1.2 7 -2055.8258587431960223 8.53e-07 3.38e-05 1.90e-04 8.73e-05 2.3 8 -2055.8258600151134488 -1.27e-06 1.28e-05 5.03e-05 9.95e-06 1.4 9 -2055.8258599692640018 4.58e-08 8.48e-06 3.19e-05 1.90e-05 6.1 10 -2055.8258600370440945 -6.78e-08 5.49e-06 3.11e-05 3.81e-06 1.4 11 -2055.8258600256217505 1.14e-08 3.76e-06 1.93e-05 8.69e-06 1.5 12 -2055.8258600406647929 -1.50e-08 2.05e-06 1.10e-05 1.86e-06 1.6 13 -2055.8258600386029684 2.06e-09 1.48e-06 8.31e-06 4.56e-06 1.6 14 -2055.8258600410567851 -2.45e-09 6.73e-07 3.26e-06 3.94e-07 1.9 15 -2055.8258600408648817 1.92e-10 4.76e-07 2.27e-06 8.97e-07 1.7 16 -2055.8258600410995314 -2.35e-10 2.23e-07 1.05e-06 1.46e-07 1.8 17 -2055.8258600410867984 1.27e-11 1.51e-07 6.97e-07 3.23e-07 2.1 18 -2055.8258600410995314 -1.27e-11 9.20e-08 3.68e-07 4.75e-08 1.9 19 -2055.8258600411095358 -1.00e-11 5.44e-08 2.34e-07 1.12e-07 2.3 20 -2055.8258600411122643 -2.73e-12 4.89e-08 1.13e-07 1.37e-08 2.2 21 -2055.8258600410968029 1.55e-11 2.44e-08 6.32e-08 2.07e-08 2.6 22 -2055.8258600411122643 -1.55e-11 2.06e-08 4.19e-08 7.07e-09 2.2 23 -2055.8258600410986219 1.36e-11 1.04e-08 2.13e-08 1.40e-08 2.2 *** Restarting incremental Fock matrix formation *** 24 -2055.8258600411095358 -1.09e-11 1.24e-08 2.89e-08 2.96e-09 2.3 25 -2055.8258600410977124 1.18e-11 7.39e-09 1.35e-08 2.74e-09 2.6 26 -2055.8258600410977124 0.00e+00 5.21e-09 1.02e-08 1.84e-09 2.3 ***Energy convergence achieved*** 27 -2055.8258600411068073 -9.09e-12 4.45e-09 7.18e-09 2.64e-09 2.4 28 -2055.8258600411031694 3.64e-12 3.55e-09 5.43e-09 2.03e-09 2.7 29 -2055.8258600411149928 -1.18e-11 9.90e-10 1.63e-09 1.69e-09 2.5 30 -2055.8258600411168118 -1.82e-12 0.00e+00 0.00e+00 9.94e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 31 -2055.8258600411168118 0.00e+00 0.00e+00 0.00e+00 9.94e-10 1.9 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 31 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82586004111681 Eh -55941.86568 eV Components: Nuclear Repulsion : 3317.89795185133471 Eh 90284.59325 eV Electronic Energy : -5373.72381189245243 Eh -146226.45893 eV One Electron Energy: -9354.05797215134771 Eh -254536.85783 eV Two Electron Energy: 3980.33416025889574 Eh 108310.39889 eV Virial components: Potential Energy : -4103.16196992950427 Eh -111652.71352 eV Kinetic Energy : 2047.33610988838723 Eh 55710.84783 eV Virial Ratio : 2.00414673004189 DFT components: N(Alpha) : 161.999999498778 electrons N(Beta) : 161.999999498778 electrons N(Total) : 323.999998997557 electrons E(X) : -280.287675916386 Eh E(C) : -10.570942214162 Eh E(XC) : -290.858618130548 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.6627e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9368e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 16 sec Finished LeanSCF after 76.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020640684 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811661 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843689063874 ------------------------- -------------------- ************************************************************ * 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 : 0.000000314 0.000020946 0.000000000 2 C : 0.000006653 0.000019179 0.000000000 3 C : 0.000012036 0.000015839 0.000000000 4 C : 0.000016968 0.000011714 0.000000000 5 C : 0.000021726 0.000006005 -0.000000000 6 C : 0.000024352 -0.000002459 -0.000000000 7 C : 0.000020812 -0.000014809 -0.000000000 8 C : 0.000012837 -0.000020860 -0.000000000 9 C : -0.000000362 -0.000020327 0.000000000 10 C : -0.000006371 -0.000018671 0.000000000 11 C : -0.000011761 -0.000015844 0.000000000 12 C : -0.000017255 -0.000012145 0.000000000 13 C : -0.000022519 -0.000006237 -0.000000000 14 C : -0.000025041 0.000002964 -0.000000000 15 C : -0.000019379 0.000013895 -0.000000000 16 C : -0.000013020 0.000020310 -0.000000000 17 C : -0.000007260 0.000021673 0.000000000 18 C : 0.000002464 0.000020209 0.000000000 19 C : -0.000004505 0.000021536 0.000000000 20 C : -0.000017948 0.000016597 -0.000000000 21 C : -0.000024001 0.000006093 -0.000000000 22 C : -0.000024008 -0.000003514 -0.000000000 23 C : -0.000019060 -0.000010501 -0.000000000 24 C : -0.000013620 -0.000014819 0.000000000 25 C : -0.000008198 -0.000017801 0.000000000 26 C : -0.000002387 -0.000019578 0.000000000 27 C : 0.000004182 -0.000020999 0.000000000 28 C : 0.000009598 -0.000021165 -0.000000000 29 C : 0.000018888 -0.000017685 -0.000000000 30 C : 0.000023987 -0.000005547 -0.000000000 31 C : 0.000023079 0.000003483 -0.000000000 32 C : 0.000018594 0.000010082 -0.000000000 33 C : 0.000013754 0.000014624 0.000000000 34 C : 0.000008522 0.000018136 0.000000000 35 C : 0.000010491 0.000017268 0.000000000 36 C : 0.000004593 0.000019717 0.000000000 37 C : -0.000001996 0.000021155 0.000000000 38 C : -0.000010010 0.000021095 -0.000000000 39 C : -0.000015557 0.000018515 -0.000000000 40 C : -0.000020943 0.000011438 -0.000000000 41 C : -0.000022517 0.000008878 -0.000000000 42 C : -0.000024834 -0.000000369 -0.000000000 43 C : -0.000020684 -0.000008495 -0.000000000 44 C : -0.000015353 -0.000013470 0.000000000 45 C : -0.000010146 -0.000017085 0.000000000 46 C : -0.000004402 -0.000019120 0.000000000 47 C : 0.000001806 -0.000020524 0.000000000 48 C : 0.000006821 -0.000021350 0.000000000 49 C : 0.000015879 -0.000019480 -0.000000000 50 C : 0.000022267 -0.000011755 -0.000000000 51 C : 0.000023276 -0.000008618 -0.000000000 52 C : 0.000023909 0.000000618 -0.000000000 53 C : 0.000020059 0.000008142 -0.000000000 54 C : 0.000015275 0.000013115 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 ... 0.0001645216 RMS gradient ... 0.0000129260 MAX gradient ... 0.0000250411 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000206552 0.000561965 0.000000000 2 C : 0.000365979 0.000325032 0.000000000 3 C : 0.000006482 -0.000495749 0.000000000 4 C : 0.001161557 -0.001544677 -0.000000001 5 C : -0.000115864 0.001029385 -0.000000000 6 C : 0.000152687 -0.001903712 -0.000000000 7 C : -0.001199146 -0.001340024 -0.000000000 8 C : 0.001008794 0.000056548 -0.000000000 9 C : -0.000384851 -0.000607216 0.000000000 10 C : -0.000343574 -0.000272868 0.000000000 11 C : 0.000024902 0.000507068 0.000000000 12 C : -0.001131291 0.001408550 -0.000000001 13 C : 0.000134189 -0.001020359 -0.000000000 14 C : -0.000348801 0.002116810 -0.000000000 15 C : 0.001564957 0.001113882 0.000000000 16 C : -0.001029195 -0.000065994 -0.000000000 17 C : -0.001235482 0.000035917 0.000000000 18 C : -0.000001497 -0.000422733 0.000000000 19 C : 0.001133664 0.000157395 0.000000000 20 C : -0.001969168 -0.000794914 -0.000000001 21 C : -0.000513434 -0.002285831 -0.000000000 22 C : -0.000358740 0.001538121 -0.000000000 23 C : 0.000815096 -0.001803785 0.000000000 24 C : -0.000353945 0.000036071 -0.000000000 25 C : 0.000146310 0.000383799 -0.000000000 26 C : -0.000008452 0.000430224 0.000000000 27 C : -0.001131641 -0.000110165 0.000000000 28 C : -0.001192392 0.000016242 -0.000000000 29 C : 0.001964032 0.000802484 -0.000000001 30 C : 0.000457991 0.002279181 -0.000000000 31 C : 0.000363963 -0.001534750 -0.000000000 32 C : -0.000823501 0.001831858 0.000000000 33 C : 0.000377011 -0.000026873 -0.000000000 34 C : -0.000143522 -0.000464485 -0.000000000 35 C : 0.000082494 0.000582086 0.000000000 36 C : -0.000287364 0.000003817 0.000000000 37 C : -0.000803019 -0.000513527 -0.000000001 38 C : 0.001185664 0.000028555 -0.000000000 39 C : 0.001178743 0.000380544 0.000000001 40 C : -0.000618568 -0.001474649 -0.000000000 41 C : 0.000834011 0.001800837 -0.000000000 42 C : 0.000300691 -0.001689085 0.000000000 43 C : -0.000001455 0.001118228 0.000000000 44 C : 0.000795009 -0.000430701 0.000000001 45 C : -0.000073599 -0.000533880 0.000000000 46 C : 0.000303988 0.000033656 0.000000000 47 C : 0.000812092 0.000500758 -0.000000001 48 C : 0.001234907 -0.000031072 0.000000000 49 C : -0.001221856 -0.000341042 0.000000001 50 C : 0.000593561 0.001466489 -0.000000000 51 C : -0.000786570 -0.001810067 -0.000000000 52 C : -0.000299719 0.001653176 0.000000000 53 C : -0.000007278 -0.001112989 0.000000000 54 C : -0.000821403 0.000432466 0.000000001 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000001 -0.0000000002 -0.0002140547 Norm of the Cartesian gradient ... 0.0099581515 RMS gradient ... 0.0007823863 MAX gradient ... 0.0022858310 ------- TIMINGS ------- Total SCF gradient time .... 1.276 sec Densities .... 0.033 sec ( 2.6%) One electron gradient .... 0.077 sec ( 6.1%) RI-J Coulomb gradient .... 0.376 sec ( 29.5%) XC gradient .... 0.673 sec ( 52.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843689064 Eh Current gradient norm .... 0.009958152 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 .... 0.998308541 Lowest eigenvalues of augmented Hessian: -0.000099044 0.007741613 0.009999997 0.009999998 0.009999999 Length of the computed step .... 0.058236759 The final length of the internal step .... 0.058236759 Converting the step to Cartesian space: Initial RMS(Int)= 0.0043897608 Transforming coordinates: Iter 0: RMS(Cart)= 0.0099384207 RMS(Int)= 0.0043894012 done Storing new coordinates .... done The predicted energy change is .... -0.000049690 Previously predicted energy change .... -0.000099490 Actually observed energy change .... -0.000135023 Ratio of predicted to observed change .... 1.357145165 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001350227 0.0000050000 NO RMS gradient 0.0004347520 0.0001000000 NO MAX gradient 0.0013930180 0.0003000000 NO RMS step 0.0043897608 0.0020000000 NO MAX step 0.0395705114 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0209 Max(Angles) 0.30 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0630 0.000047 -0.0029 11.0601 2. B(C 6,C 0) 19.8690 0.000062 -0.0084 19.8605 3. B(C 6,C 3) 11.9706 -0.000052 0.0011 11.9718 4. B(C 13,C 3) 20.7683 0.000010 -0.0021 20.7662 5. B(C 13,C 6) 22.2010 0.000159 -0.0209 22.1801 6. B(C 13,C 0) 13.9548 -0.000049 0.0053 13.9602 7. B(C 17,C 0) 1.2753 0.000018 0.0000 1.2753 8. B(C 18,C 16) 1.2766 0.000622 -0.0005 1.2761 9. B(C 19,C 14) 1.2739 -0.001124 0.0011 1.2750 10. B(C 20,C 13) 1.2737 -0.001282 0.0013 1.2750 11. B(C 21,C 12) 1.2770 0.000569 -0.0016 1.2754 12. B(C 22,C 11) 1.2739 -0.001381 -0.0002 1.2737 13. B(C 23,C 10) 1.2758 -0.000132 -0.0002 1.2756 14. B(C 24,C 6) 14.1429 0.000077 -0.0080 14.1349 15. B(C 24,C 3) 20.2624 -0.000099 0.0098 20.2721 16. B(C 24,C 0) 20.6041 -0.000082 0.0090 20.6132 17. B(C 24,C 13) 13.1552 0.000031 -0.0065 13.1487 18. B(C 24,C 9) 1.2754 -0.000076 0.0002 1.2756 19. B(C 25,C 8) 1.2753 -0.000048 0.0000 1.2753 20. B(C 27,C 7) 1.2767 0.000502 -0.0008 1.2759 21. B(C 28,C 6) 1.2741 -0.001169 0.0011 1.2752 22. B(C 29,C 5) 1.2738 -0.001185 0.0013 1.2751 23. B(C 30,C 4) 1.2768 0.000606 -0.0016 1.2752 24. B(C 31,C 3) 1.2739 -0.001393 -0.0002 1.2738 25. B(C 32,C 2) 1.2758 -0.000134 -0.0002 1.2756 26. B(C 33,C 1) 1.2755 0.000002 0.0002 1.2757 27. B(C 34,C 33) 1.2756 -0.000068 -0.0003 1.2753 28. B(C 34,C 2) 1.2755 0.000164 0.0001 1.2756 29. B(C 35,C 17) 1.2756 -0.000025 0.0001 1.2757 30. B(C 35,C 1) 1.2756 0.000240 -0.0002 1.2754 31. B(C 36,C 18) 1.2746 -0.000501 0.0003 1.2749 32. B(C 36,C 0) 1.2761 0.000340 -0.0002 1.2759 33. B(C 37,C 16) 1.2744 -0.000542 0.0006 1.2750 34. B(C 37,C 15) 1.2767 0.000539 -0.0008 1.2760 35. B(C 38,C 19) 1.2770 0.000775 -0.0010 1.2760 36. B(C 38,C 15) 1.2744 -0.000372 0.0007 1.2751 37. B(C 39,C 14) 1.2769 0.000734 -0.0013 1.2757 38. B(C 40,C 39) 1.2739 -0.000864 0.0011 1.2750 39. B(C 40,C 20) 1.2773 0.001099 -0.0018 1.2755 40. B(C 41,C 21) 1.2739 -0.001011 0.0011 1.2750 41. B(C 41,C 13) 1.2772 0.000678 -0.0015 1.2757 42. B(C 42,C 22) 1.2768 0.000607 -0.0004 1.2764 43. B(C 42,C 12) 1.2744 -0.000432 0.0005 1.2749 44. B(C 43,C 23) 1.2748 -0.000415 0.0001 1.2749 45. B(C 43,C 11) 1.2765 0.000434 -0.0003 1.2761 46. B(C 44,C 24) 1.2757 -0.000079 -0.0003 1.2754 47. B(C 44,C 10) 1.2753 0.000139 0.0001 1.2755 48. B(C 45,C 25) 1.2755 -0.000103 0.0001 1.2756 49. B(C 45,C 9) 1.2757 0.000168 -0.0002 1.2755 50. B(C 46,C 26) 1.2747 -0.000516 0.0003 1.2750 51. B(C 46,C 8) 1.2761 0.000327 -0.0002 1.2759 52. B(C 47,C 27) 1.2745 -0.000571 0.0006 1.2752 53. B(C 47,C 26) 1.2766 0.000600 -0.0005 1.2760 54. B(C 48,C 28) 1.2770 0.000753 -0.0010 1.2760 55. B(C 48,C 7) 1.2745 -0.000400 0.0007 1.2753 56. B(C 49,C 6) 1.2770 0.000775 -0.0013 1.2757 57. B(C 50,C 49) 1.2741 -0.000795 0.0011 1.2752 58. B(C 50,C 29) 1.2773 0.001168 -0.0018 1.2755 59. B(C 51,C 30) 1.2740 -0.000967 0.0011 1.2751 60. B(C 51,C 5) 1.2770 0.000693 -0.0015 1.2755 61. B(C 52,C 31) 1.2766 0.000628 -0.0004 1.2762 62. B(C 52,C 4) 1.2744 -0.000402 0.0005 1.2750 63. B(C 53,C 32) 1.2749 -0.000426 0.0002 1.2750 64. B(C 53,C 3) 1.2764 0.000438 -0.0004 1.2760 65. A(C 17,C 0,C 36) 173.34 -0.000267 0.07 173.41 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.62 -0.000339 0.01 173.63 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000000 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 174.36 0.000209 -0.23 174.13 70. L(C 31,C 3,C 53,C 52, 1) 173.76 -0.000173 -0.11 173.65 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000000 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000000 0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.16 -0.000088 -0.04 173.12 74. A(C 29,C 5,C 51) 172.40 -0.000388 0.10 172.50 75. A(C 28,C 6,C 49) 172.51 0.000269 -0.02 172.49 76. A(C 27,C 7,C 48) 172.29 -0.000531 0.25 172.54 77. A(C 25,C 8,C 46) 173.48 -0.000216 0.04 173.53 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000000 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.83 -0.000439 0.07 173.90 80. L(C 23,C 10,C 44,C 24, 1) 174.42 0.000247 -0.21 174.22 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000000 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000000 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.59 -0.000027 -0.14 173.45 84. L(C 21,C 12,C 42,C 41, 1) 172.95 -0.000129 -0.05 172.90 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000000 0.00 180.00 86. A(C 20,C 13,C 41) 171.95 -0.000683 0.13 172.08 87. A(C 19,C 14,C 39) 173.38 0.000769 -0.14 173.24 88. A(C 37,C 15,C 38) 172.35 -0.000622 0.30 172.65 89. L(C 18,C 16,C 37,C 36, 1) 172.86 -0.000430 0.06 172.92 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000000 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000000 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 174.24 0.000442 -0.16 174.08 93. A(C 16,C 18,C 36) 173.48 0.000101 0.05 173.53 94. A(C 14,C 19,C 38) 171.97 -0.000802 0.26 172.23 95. A(C 13,C 20,C 40) 172.63 0.000031 -0.00 172.62 96. A(C 12,C 21,C 41) 172.63 -0.000370 0.09 172.72 97. A(C 11,C 22,C 42) 173.37 -0.000033 0.07 173.44 98. A(C 10,C 23,C 43) 173.81 0.000017 0.08 173.89 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000000 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.43 -0.000138 -0.01 174.41 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000000 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 174.42 0.000466 -0.16 174.26 103. A(C 46,C 26,C 47) 173.69 0.000303 -0.03 173.67 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000000 0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.48 0.000234 -0.14 173.34 106. A(C 6,C 28,C 48) 171.53 -0.001045 0.30 171.83 107. A(C 5,C 29,C 50) 172.72 0.000156 -0.01 172.71 108. A(C 4,C 30,C 51) 172.90 -0.000241 0.09 173.00 109. A(C 3,C 31,C 52) 173.55 -0.000100 0.09 173.64 110. A(C 2,C 32,C 53) 173.81 -0.000077 0.07 173.88 111. L(C 1,C 33,C 34,C 2, 1) 174.35 0.000183 -0.13 174.22 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000000 0.00 180.00 113. A(C 2,C 34,C 33) 173.54 -0.000450 0.22 173.76 114. A(C 1,C 35,C 17) 173.99 0.000139 0.02 174.01 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.99 0.000433 -0.14 173.84 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000000 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.39 0.000057 -0.07 173.32 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000000 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 173.12 -0.000124 -0.11 173.00 121. A(C 14,C 39,C 40) 173.03 0.000876 -0.16 172.87 122. A(C 20,C 40,C 39) 172.91 0.000608 -0.05 172.86 123. A(C 13,C 41,C 21) 172.70 -0.000225 0.03 172.73 124. A(C 12,C 42,C 22) 173.65 0.000441 -0.09 173.56 125. A(C 11,C 43,C 23) 174.12 0.000372 -0.02 174.10 126. A(C 10,C 44,C 24) 173.67 -0.000541 0.29 173.96 127. A(C 9,C 45,C 25) 174.19 0.000139 0.03 174.23 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 -0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 174.18 0.000548 -0.19 173.99 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000000 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.04 -0.000219 -0.02 173.02 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.87 -0.000153 -0.13 172.74 134. A(C 6,C 49,C 50) 172.60 0.000588 -0.09 172.52 135. A(C 29,C 50,C 49) 172.72 0.000528 -0.03 172.69 136. A(C 5,C 51,C 30) 172.98 -0.000029 0.02 173.01 137. A(C 4,C 52,C 31) 173.85 0.000435 -0.07 173.77 138. A(C 3,C 53,C 32) 174.23 0.000286 -0.02 174.21 139. D(C 18,C 16,C 15,C 38) 0.00 0.000000 -0.00 -0.00 140. D(C 16,C 18,C 0,C 17) 0.00 0.000000 -0.00 -0.00 141. D(C 14,C 19,C 15,C 37) 0.00 0.000000 -0.00 -0.00 142. D(C 38,C 19,C 14,C 39) 0.00 0.000000 -0.00 -0.00 143. D(C 40,C 20,C 13,C 41) -0.00 -0.000000 0.00 0.00 144. D(C 47,C 26,C 8,C 25) 0.00 0.000000 -0.00 -0.00 145. D(C 7,C 27,C 26,C 46) 0.00 0.000000 -0.00 -0.00 146. D(C 6,C 28,C 7,C 27) 0.00 0.000000 -0.00 -0.00 147. D(C 48,C 28,C 6,C 49) 0.00 0.000000 -0.00 -0.00 148. D(C 50,C 29,C 5,C 51) 0.00 -0.000000 0.00 0.00 149. D(C 33,C 34,C 32,C 53) -0.00 -0.000000 0.00 0.00 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000000 0.00 0.00 151. D(C 17,C 35,C 33,C 34) -0.00 0.000000 0.00 0.00 152. D(C 1,C 35,C 0,C 36) 0.00 0.000000 -0.00 -0.00 153. D(C 15,C 37,C 18,C 36) 0.00 0.000000 -0.00 -0.00 154. D(C 40,C 39,C 14,C 19) 0.00 0.000000 -0.00 -0.00 155. D(C 20,C 40,C 39,C 14) 0.00 0.000000 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) -0.00 -0.000000 0.00 0.00 158. D(C 21,C 41,C 13,C 20) -0.00 -0.000000 0.00 0.00 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000000 0.00 0.00 160. D(C 22,C 42,C 21,C 41) -0.00 -0.000000 0.00 0.00 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000000 0.00 0.00 162. D(C 23,C 43,C 22,C 42) -0.00 -0.000000 0.00 0.00 163. D(C 24,C 44,C 23,C 43) -0.00 -0.000000 0.00 0.00 164. D(C 10,C 44,C 9,C 45) -0.00 -0.000000 0.00 0.00 165. D(C 25,C 45,C 24,C 44) -0.00 0.000000 0.00 0.00 166. D(C 9,C 45,C 8,C 46) 0.00 0.000000 -0.00 -0.00 167. D(C 26,C 47,C 7,C 48) 0.00 0.000000 -0.00 -0.00 168. D(C 50,C 49,C 6,C 28) 0.00 0.000000 -0.00 -0.00 169. D(C 49,C 50,C 29,C 5) 0.00 0.000000 0.00 0.00 170. D(C 29,C 50,C 49,C 6) 0.00 0.000000 -0.00 -0.00 171. D(C 5,C 51,C 30,C 4) -0.00 -0.000000 0.00 0.00 172. D(C 30,C 51,C 5,C 29) -0.00 -0.000000 0.00 0.00 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000000 0.00 0.00 174. D(C 31,C 52,C 30,C 51) -0.00 -0.000000 0.00 0.00 175. D(C 3,C 53,C 32,C 2) -0.00 -0.000000 0.00 0.00 176. D(C 32,C 53,C 31,C 52) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.278 %) Internal coordinates : 0.000 s ( 0.629 %) B/P matrices and projection : 0.005 s (48.232 %) Hessian update/contruction : 0.001 s ( 5.776 %) Making the step : 0.003 s (24.537 %) Converting the step to Cartesian: 0.000 s ( 3.832 %) Storing new data : 0.000 s ( 0.361 %) Checking convergence : 0.000 s ( 0.963 %) Final printing : 0.002 s (15.383 %) Total time : 0.011 s Time for energy+gradient : 139.656 s Time for complete geometry iter : 152.532 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.529506 10.722554 -0.000006 C 3.224967 10.058820 -0.000008 C 6.582113 8.251674 -0.000006 C 9.218222 5.496928 -0.000002 C 10.838986 2.049273 0.000004 C 11.172505 -1.742933 0.000007 C 9.407369 -6.473363 0.000007 C 6.628859 -9.070494 0.000002 C 0.541838 -10.677064 -0.000006 C -3.211757 -10.003655 -0.000008 C -6.585831 -8.226781 -0.000006 C -9.258602 -5.507875 -0.000002 C -10.896349 -2.069374 0.000004 C -11.202351 1.723835 0.000008 C -9.353975 6.424283 0.000007 C -6.594004 9.043409 0.000002 C -4.296406 10.141759 -0.000001 C 0.742567 10.631710 -0.000007 C -3.064583 10.474827 -0.000003 C -8.551921 7.415340 0.000005 C -10.968282 2.977129 0.000008 C -11.159113 -0.821360 0.000006 C -9.933383 -4.427576 0.000000 C -7.570881 -7.416307 -0.000005 C -4.394203 -9.525087 -0.000008 C -0.729706 -10.578758 -0.000007 C 3.079357 -10.452492 -0.000003 C 5.502726 -9.670332 0.000001 C 8.603819 -7.463472 0.000006 C 10.962700 -3.000657 0.000008 C 11.104739 0.802030 0.000005 C 9.883666 4.410802 0.000000 C 7.555647 7.427479 -0.000005 C 4.404773 9.573464 -0.000008 C 5.529338 8.971962 -0.000007 C 1.998884 10.410163 -0.000008 C -1.804225 10.666773 -0.000004 C -5.476855 9.659874 0.000001 C -7.622408 8.289527 0.000004 C -10.034221 5.345142 0.000007 C -10.575064 4.190519 0.000008 C -11.261575 0.449552 0.000007 C -10.481472 -3.274881 0.000002 C -8.463559 -6.506062 -0.000003 C -5.524212 -8.933785 -0.000007 C -1.985290 -10.353756 -0.000008 C 1.816957 -10.631383 -0.000004 C 4.315310 -10.135149 -0.000001 C 7.667039 -8.329873 0.000004 C 10.074856 -5.386259 0.000007 C 10.594912 -4.221964 0.000008 C 11.216391 -0.468178 0.000007 C 10.425775 3.255417 0.000002 C 8.435418 6.504622 -0.000003 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.000621 20.262691 -0.000011 1 C 6.0000 0 12.011 6.094304 19.008415 -0.000015 2 C 6.0000 0 12.011 12.438391 15.593404 -0.000012 3 C 6.0000 0 12.011 17.419915 10.387688 -0.000003 4 C 6.0000 0 12.011 20.482714 3.872566 0.000007 5 C 6.0000 0 12.011 21.112974 -3.293666 0.000014 6 C 6.0000 0 12.011 17.777351 -12.232883 0.000013 7 C 6.0000 0 12.011 12.526728 -17.140750 0.000004 8 C 6.0000 0 12.011 1.023926 -20.176726 -0.000011 9 C 6.0000 0 12.011 -6.069341 -18.904168 -0.000015 10 C 6.0000 0 12.011 -12.445416 -15.546364 -0.000012 11 C 6.0000 0 12.011 -17.496222 -10.408375 -0.000003 12 C 6.0000 0 12.011 -20.591115 -3.910550 0.000008 13 C 6.0000 0 12.011 -21.169375 3.257576 0.000014 14 C 6.0000 0 12.011 -17.676451 12.140136 0.000012 15 C 6.0000 0 12.011 -12.460861 17.089566 0.000004 16 C 6.0000 0 12.011 -8.119031 19.165147 -0.000002 17 C 6.0000 0 12.011 1.403249 20.091021 -0.000013 18 C 6.0000 0 12.011 -5.791223 19.794554 -0.000005 19 C 6.0000 0 12.011 -16.160789 14.012962 0.000010 20 C 6.0000 0 12.011 -20.727050 5.625958 0.000015 21 C 6.0000 0 12.011 -21.087668 -1.552145 0.000010 22 C 6.0000 0 12.011 -18.771373 -8.366906 0.000001 23 C 6.0000 0 12.011 -14.306891 -14.014788 -0.000010 24 C 6.0000 0 12.011 -8.303839 -17.999805 -0.000015 25 C 6.0000 0 12.011 -1.378944 -19.990955 -0.000013 26 C 6.0000 0 12.011 5.819141 -19.752348 -0.000005 27 C 6.0000 0 12.011 10.398646 -18.274280 0.000001 28 C 6.0000 0 12.011 16.258862 -14.103918 0.000010 29 C 6.0000 0 12.011 20.716500 -5.670420 0.000015 30 C 6.0000 0 12.011 20.984916 1.515618 0.000010 31 C 6.0000 0 12.011 18.677421 8.335208 0.000001 32 C 6.0000 0 12.011 14.278104 14.035901 -0.000009 33 C 6.0000 0 12.011 8.323814 18.091226 -0.000015 34 C 6.0000 0 12.011 10.448934 16.954550 -0.000014 35 C 6.0000 0 12.011 3.777343 19.672357 -0.000014 36 C 6.0000 0 12.011 -3.409491 20.157279 -0.000008 37 C 6.0000 0 12.011 -10.349755 18.254517 0.000001 38 C 6.0000 0 12.011 -14.404263 15.664936 0.000007 39 C 6.0000 0 12.011 -18.961930 10.100855 0.000014 40 C 6.0000 0 12.011 -19.983974 7.918932 0.000015 41 C 6.0000 0 12.011 -21.281292 0.849530 0.000013 42 C 6.0000 0 12.011 -19.807112 -6.188628 0.000004 43 C 6.0000 0 12.011 -15.993810 -12.294676 -0.000007 44 C 6.0000 0 12.011 -10.439247 -16.882408 -0.000014 45 C 6.0000 0 12.011 -3.751655 -19.565763 -0.000015 46 C 6.0000 0 12.011 3.433551 -20.090402 -0.000008 47 C 6.0000 0 12.011 8.154754 -19.152656 -0.000002 48 C 6.0000 0 12.011 14.488603 -15.741178 0.000007 49 C 6.0000 0 12.011 19.038719 -10.178554 0.000014 50 C 6.0000 0 12.011 20.021481 -7.978355 0.000015 51 C 6.0000 0 12.011 21.195907 -0.884728 0.000013 52 C 6.0000 0 12.011 19.701859 6.151847 0.000004 53 C 6.0000 0 12.011 15.940630 12.291954 -0.000006 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.812690431317 0.00000000 0.00000000 C 2 1 0 3.812637659018 161.73194556 0.00000000 C 3 2 1 3.812833015716 162.03278765 0.00000000 C 4 3 2 3.809618975946 161.43922244 0.00000000 C 5 4 3 3.806844468766 159.84764006 0.00000000 C 6 5 4 5.049026452268 154.51104952 0.00000000 C 7 6 5 3.803315832458 153.53033331 0.00000000 C 8 7 6 6.295465800988 151.71758887 0.00000000 C 9 8 7 3.813522676314 155.04399918 0.00000000 C 10 9 8 3.813351909014 162.39844408 0.00000000 C 11 10 9 3.812631431098 162.28218368 0.00000000 C 12 11 10 3.808609304779 160.95856272 0.00000000 C 13 12 11 3.805531600332 159.14380910 0.00000000 C 14 13 12 5.050812337999 153.92144517 0.00000000 C 15 14 13 3.804899485105 154.96654932 0.00000000 C 16 15 14 2.546630947968 162.04969135 0.00000000 C 1 2 3 1.275312739947 5.94065410 180.00000000 C 17 16 15 1.276056924395 169.58038703 0.00000000 C 15 14 13 1.274944687201 162.48347556 0.00000000 C 14 13 12 1.274963763160 164.80903888 0.00000000 C 13 12 11 1.275376006808 166.42142588 0.00000000 C 12 11 10 1.273725046605 167.48015613 0.00000000 C 11 10 9 1.275614911459 168.32573902 0.00000000 C 10 9 8 1.275619499418 168.13635690 0.00000000 C 9 8 7 1.275338346811 160.79400524 0.00000000 C 9 8 7 2.547436673251 9.72759472 179.99996553 C 8 7 6 1.275923386442 164.97459940 0.00000000 C 7 6 5 1.275150376654 161.40080422 0.00000000 C 6 5 4 1.275102981202 165.50335184 0.00000000 C 5 4 3 1.275241316543 166.84980097 0.00000000 C 4 3 2 1.273767866319 167.75553722 0.00000000 C 3 2 1 1.275565153957 168.04222057 0.00000000 C 2 1 18 1.275739679053 167.66387504 179.99999915 C 34 2 18 1.275324121498 174.22031283 0.00000000 C 2 1 18 1.275430051580 5.96459735 0.00000000 C 19 17 16 1.274890610092 173.52911513 0.00000000 C 17 16 15 1.275018378980 3.34345133 179.99998784 C 16 15 14 1.275128134898 7.25646976 179.99995392 C 15 14 13 1.275648577169 10.75920911 180.00000000 C 40 15 20 1.275016573869 172.87343534 0.00000000 C 22 13 23 1.275035591486 172.71950677 0.00000000 C 13 12 11 1.274900027797 6.47735042 180.00003111 C 24 11 25 1.274919444226 173.88849169 0.00000000 C 25 10 26 1.275365740910 174.41275523 0.00000000 C 10 9 8 1.275457390502 5.76077789 179.99992662 C 27 9 26 1.275011872631 3.00797908 179.99995580 C 28 8 7 1.275151678481 173.33582266 0.00000000 C 8 7 6 1.275279401994 7.56403287 179.99995383 C 7 6 5 1.275669993727 11.08732622 180.00000000 C 50 7 29 1.275162854109 172.51874406 0.00000000 C 31 5 32 1.275106115186 172.99508967 0.00000000 C 5 4 3 1.274961347676 6.26764557 180.00003033 C 33 3 35 1.275014586848 173.88205391 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.204940748611 0.00000000 0.00000000 C 2 1 0 7.204841023418 161.73194556 0.00000000 C 3 2 1 7.205210194077 162.03278765 0.00000000 C 4 3 2 7.199136539128 161.43922244 0.00000000 C 5 4 3 7.193893480400 159.84764006 0.00000000 C 6 5 4 9.541277237711 154.51104952 0.00000000 C 7 6 5 7.187225324151 153.53033331 0.00000000 C 8 7 6 11.896706249334 151.71758887 0.00000000 C 9 8 7 7.206513463732 155.04399918 0.00000000 C 10 9 8 7.206190760303 162.39844408 0.00000000 C 11 10 9 7.204829254355 162.28218368 0.00000000 C 12 11 10 7.197228537136 160.95856272 0.00000000 C 13 12 11 7.191412518610 159.14380910 0.00000000 C 14 13 12 9.544652072648 153.92144517 0.00000000 C 15 14 13 7.190217993946 154.96654932 0.00000000 C 16 15 14 4.812435055828 162.04969135 0.00000000 C 1 2 3 2.409991813600 5.94065410 180.00000000 C 17 16 15 2.411398118400 169.58038703 0.00000000 C 15 14 13 2.409296294707 162.48347556 0.00000000 C 14 13 12 2.409332343045 164.80903888 0.00000000 C 13 12 11 2.410111370642 166.42142588 0.00000000 C 12 11 10 2.406991507999 167.48015613 0.00000000 C 11 10 9 2.410562835004 168.32573902 0.00000000 C 10 9 8 2.410571504990 168.13635690 0.00000000 C 9 8 7 2.410040203560 160.79400524 0.00000000 C 9 8 7 4.813957655951 9.72759472 179.99996553 C 8 7 6 2.411145768241 164.97459940 0.00000000 C 7 6 5 2.409684991443 161.40080422 0.00000000 C 6 5 4 2.409595427018 165.50335184 0.00000000 C 5 4 3 2.409856842927 166.84980097 0.00000000 C 4 3 2 2.407072425532 167.75553722 0.00000000 C 3 2 1 2.410468806952 168.04222057 0.00000000 C 2 1 18 2.410798611587 167.66387504 179.99999915 C 34 2 18 2.410013321615 174.22031283 0.00000000 C 2 1 18 2.410213500459 5.96459735 0.00000000 C 19 17 16 2.409194103781 173.52911513 0.00000000 C 17 16 15 2.409435551989 3.34345133 179.99998784 C 16 15 14 2.409642960616 7.25646976 179.99995392 C 15 14 13 2.410626453975 10.75920911 180.00000000 C 40 15 20 2.409432140824 172.87343534 0.00000000 C 22 13 23 2.409468078911 172.71950677 0.00000000 C 13 12 11 2.409211900665 6.47735042 180.00003111 C 24 11 25 2.409248592399 173.88849169 0.00000000 C 25 10 26 2.410091970906 174.41275523 0.00000000 C 10 9 8 2.410265163535 5.76077789 179.99992662 C 27 9 26 2.409423256770 3.00797908 179.99995580 C 28 8 7 2.409687451539 173.33582266 0.00000000 C 8 7 6 2.409928814000 7.56403287 179.99995383 C 7 6 5 2.410666925404 11.08732622 180.00000000 C 50 7 29 2.409708570416 172.51874406 0.00000000 C 31 5 32 2.409601349390 172.99508967 0.00000000 C 5 4 3 2.409327778443 6.26764557 180.00003033 C 33 3 35 2.409428385898 173.88205391 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29153 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71667 la=0 lb=0: 8322 shell pairs la=1 lb=0: 11560 shell pairs la=1 lb=1: 4069 shell pairs la=2 lb=0: 2826 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.21 MB left = 7453.79 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3318.115878149410 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.306e-09 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.962e-06 Time for construction of square roots ... 0.153 sec Total time needed ... 0.312 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327365 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 11.9 sec Maximum memory used throughout the entire GUESS-calculation: 82.6 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 -2055.8254938698269143 0.00e+00 3.26e-04 7.45e-04 4.38e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - 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 -2055.8256191464847689 -1.25e-04 9.35e-04 2.02e-03 3.09e-03 2.6 *** Restarting incremental Fock matrix formation *** 3 -2055.8259221821249412 -3.03e-04 2.57e-04 9.08e-04 1.33e-04 1.1 4 -2055.8259240790598597 -1.90e-06 1.25e-04 3.28e-04 2.10e-04 1.1 5 -2055.8259244409987332 -3.62e-07 1.28e-04 5.02e-04 1.86e-04 1.2 6 -2055.8259258590546779 -1.42e-06 4.32e-05 1.82e-04 4.81e-05 1.2 7 -2055.8259260540276046 -1.95e-07 4.76e-05 1.95e-04 3.27e-05 1.5 8 -2055.8259262823353311 -2.28e-07 1.86e-05 6.81e-05 2.26e-05 1.3 9 -2055.8259262204560400 6.19e-08 2.16e-05 8.92e-05 2.71e-05 1.6 10 -2055.8259263393106266 -1.19e-07 8.09e-06 4.37e-05 6.97e-06 1.5 11 -2055.8259263167597055 2.26e-08 6.99e-06 2.88e-05 1.14e-05 1.5 12 -2055.8259263486193049 -3.19e-08 3.84e-06 1.80e-05 3.55e-06 1.6 13 -2055.8259263409840969 7.64e-09 2.92e-06 1.35e-05 7.29e-06 1.6 14 -2055.8259263501317946 -9.15e-09 1.02e-06 3.98e-06 5.80e-07 2.1 15 -2055.8259263497225220 4.09e-10 7.27e-07 2.81e-06 1.48e-06 1.7 16 -2055.8259263502327485 -5.10e-10 3.36e-07 1.53e-06 2.52e-07 2.2 17 -2055.8259263501872738 4.55e-11 2.37e-07 9.92e-07 5.63e-07 1.9 18 -2055.8259263502427530 -5.55e-11 1.23e-07 5.84e-07 6.60e-08 1.9 19 -2055.8259263502400245 2.73e-12 7.86e-08 3.89e-07 1.62e-07 2.0 20 -2055.8259263502318390 8.19e-12 5.63e-08 1.27e-07 1.44e-08 2.3 21 -2055.8259263502345675 -2.73e-12 2.82e-08 7.21e-08 3.21e-08 2.1 22 -2055.8259263502336580 9.09e-13 2.76e-08 6.81e-08 9.54e-09 2.1 *** Restarting incremental Fock matrix formation *** 23 -2055.8259263502382055 -4.55e-12 1.28e-08 3.08e-08 2.04e-08 2.3 24 -2055.8259263502363865 1.82e-12 7.47e-09 2.32e-08 2.31e-09 2.3 25 -2055.8259263502245631 1.18e-11 3.12e-09 6.90e-09 1.96e-09 2.4 26 -2055.8259263502345675 -1.00e-11 1.14e-09 2.35e-09 1.01e-09 2.4 ***Orbital Rotation convergence achieved*** 27 -2055.8259263502254726 9.09e-12 2.49e-10 3.86e-10 1.00e-09 2.6 28 -2055.8259263502254726 0.00e+00 4.75e-10 8.49e-10 1.00e-09 2.4 ***Energy convergence achieved*** 29 -2055.8259263502382055 -1.27e-11 2.91e-10 5.19e-10 1.41e-09 3.4 30 -2055.8259263502372960 9.09e-13 0.00e+00 0.00e+00 9.97e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 31 -2055.8259263502372960 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.1 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 31 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82592635023730 Eh -55941.86749 eV Components: Nuclear Repulsion : 3318.11587814941004 Eh 90290.52333 eV Electronic Energy : -5373.94180449964733 Eh -146232.39081 eV One Electron Energy: -9354.49356511176666 Eh -254548.71091 eV Two Electron Energy: 3980.55176061211932 Eh 108316.32010 eV Virial components: Potential Energy : -4103.18332083239511 Eh -111653.29450 eV Kinetic Energy : 2047.35739448215759 Eh 55711.42702 eV Virial Ratio : 2.00413632318954 DFT components: N(Alpha) : 161.999999471757 electrons N(Beta) : 161.999999471757 electrons N(Total) : 323.999998943514 electrons E(X) : -280.292136404819 Eh E(C) : -10.571113295443 Eh E(XC) : -290.863249700263 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.0890e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9736e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 10 sec Finished LeanSCF after 70.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020642736 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811683 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843757402723 ------------------------- -------------------- ************************************************************ * 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 : 0.000000272 0.000021042 -0.000000000 2 C : 0.000006672 0.000019237 -0.000000000 3 C : 0.000012105 0.000015939 -0.000000000 4 C : 0.000017058 0.000011756 -0.000000000 5 C : 0.000021737 0.000005945 0.000000000 6 C : 0.000024235 -0.000002456 0.000000000 7 C : 0.000020729 -0.000014769 0.000000000 8 C : 0.000012815 -0.000020668 0.000000000 9 C : -0.000000387 -0.000020513 -0.000000000 10 C : -0.000006368 -0.000018549 -0.000000000 11 C : -0.000011734 -0.000015870 -0.000000000 12 C : -0.000017376 -0.000012244 -0.000000000 13 C : -0.000022559 -0.000006184 0.000000000 14 C : -0.000024904 0.000002935 0.000000000 15 C : -0.000019438 0.000014004 0.000000000 16 C : -0.000012866 0.000020055 0.000000000 17 C : -0.000007286 0.000021540 -0.000000000 18 C : 0.000002462 0.000020378 -0.000000000 19 C : -0.000004582 0.000021506 -0.000000000 20 C : -0.000017795 0.000016551 0.000000000 21 C : -0.000024008 0.000006075 0.000000000 22 C : -0.000023914 -0.000003464 0.000000000 23 C : -0.000019147 -0.000010534 0.000000000 24 C : -0.000013599 -0.000014851 -0.000000000 25 C : -0.000008146 -0.000017651 -0.000000000 26 C : -0.000002454 -0.000019746 -0.000000000 27 C : 0.000004271 -0.000021185 -0.000000000 28 C : 0.000009704 -0.000021165 0.000000000 29 C : 0.000018699 -0.000017511 0.000000000 30 C : 0.000023960 -0.000005550 0.000000000 31 C : 0.000022987 0.000003433 0.000000000 32 C : 0.000018631 0.000010066 0.000000000 33 C : 0.000013790 0.000014657 -0.000000000 34 C : 0.000008554 0.000018202 -0.000000000 35 C : 0.000010475 0.000017240 -0.000000000 36 C : 0.000004610 0.000019811 -0.000000000 37 C : -0.000002065 0.000021259 -0.000000000 38 C : -0.000009990 0.000020932 0.000000000 39 C : -0.000015421 0.000018422 0.000000000 40 C : -0.000021115 0.000011555 0.000000000 41 C : -0.000022649 0.000008923 0.000000000 42 C : -0.000024691 -0.000000358 0.000000000 43 C : -0.000020799 -0.000008492 0.000000000 44 C : -0.000015411 -0.000013550 -0.000000000 45 C : -0.000010023 -0.000016895 -0.000000000 46 C : -0.000004457 -0.000019115 -0.000000000 47 C : 0.000001839 -0.000020799 -0.000000000 48 C : 0.000006932 -0.000021444 -0.000000000 49 C : 0.000015812 -0.000019339 0.000000000 50 C : 0.000022273 -0.000011772 0.000000000 51 C : 0.000023300 -0.000008649 0.000000000 52 C : 0.000023790 0.000000596 0.000000000 53 C : 0.000020125 0.000008112 0.000000000 54 C : 0.000015345 0.000013154 -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 ... 0.0001645106 RMS gradient ... 0.0000129252 MAX gradient ... 0.0000249036 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000269026 0.000428100 -0.000000002 2 C : -0.000035353 0.000423155 -0.000000001 3 C : 0.000190958 -0.000311104 -0.000000002 4 C : 0.001486835 -0.001923811 0.000000008 5 C : 0.000257516 -0.000303554 0.000000006 6 C : 0.000230939 -0.000144105 0.000000001 7 C : -0.000309788 -0.000162689 0.000000001 8 C : 0.000310260 -0.000065806 -0.000000000 9 C : -0.000429971 -0.000471567 -0.000000002 10 C : 0.000050138 -0.000367382 -0.000000001 11 C : -0.000194145 0.000325741 -0.000000002 12 C : -0.001508133 0.001825013 0.000000008 13 C : -0.000231782 0.000294184 0.000000006 14 C : -0.000432124 0.000329066 0.000000002 15 C : 0.000627546 -0.000018302 -0.000000000 16 C : -0.000324870 0.000058622 -0.000000000 17 C : -0.000745701 0.000148153 -0.000000002 18 C : -0.000197485 -0.000270712 -0.000000003 19 C : 0.000820720 0.000032737 -0.000000001 20 C : -0.000955046 -0.000108273 0.000000005 21 C : 0.000060920 -0.000206690 -0.000000000 22 C : 0.000074160 -0.000400105 -0.000000000 23 C : 0.001296803 -0.002335925 -0.000000005 24 C : -0.000275375 0.000127388 0.000000002 25 C : -0.000278201 0.000482417 0.000000002 26 C : 0.000197663 0.000273894 -0.000000003 27 C : -0.000828289 -0.000002029 -0.000000001 28 C : -0.000529715 0.000136246 0.000000001 29 C : 0.000934921 0.000113518 0.000000005 30 C : -0.000053714 0.000199001 -0.000000000 31 C : -0.000079199 0.000419947 -0.000000000 32 C : -0.001291511 0.002355852 -0.000000005 33 C : 0.000298939 -0.000125924 0.000000002 34 C : 0.000283513 -0.000504004 0.000000002 35 C : -0.000265647 0.000448493 -0.000000002 36 C : 0.000031304 -0.000138812 0.000000000 37 C : -0.000673223 -0.000377029 0.000000006 38 C : 0.000523645 -0.000109933 0.000000001 39 C : 0.000388511 0.000011382 -0.000000005 40 C : -0.000065530 -0.000281616 -0.000000000 41 C : 0.000192815 0.000000025 -0.000000000 42 C : 0.000262320 -0.000029236 -0.000000001 43 C : -0.000033172 0.001088104 -0.000000004 44 C : 0.000733148 -0.000311408 -0.000000005 45 C : 0.000296948 -0.000407113 -0.000000002 46 C : -0.000019785 0.000156629 0.000000000 47 C : 0.000690293 0.000365642 0.000000006 48 C : 0.000746624 -0.000146848 -0.000000002 49 C : -0.000414471 0.000004811 -0.000000006 50 C : 0.000046186 0.000274593 0.000000000 51 C : -0.000179109 -0.000018077 -0.000000000 52 C : -0.000240202 0.000000098 -0.000000001 53 C : 0.000024583 -0.001073788 -0.000000003 54 C : -0.000735696 0.000293028 -0.000000004 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000017 0.0000000012 -0.0002463661 Norm of the Cartesian gradient ... 0.0064032666 RMS gradient ... 0.0005030881 MAX gradient ... 0.0023558524 ------- TIMINGS ------- Total SCF gradient time .... 1.272 sec Densities .... 0.032 sec ( 2.5%) One electron gradient .... 0.077 sec ( 6.0%) RI-J Coulomb gradient .... 0.376 sec ( 29.6%) XC gradient .... 0.671 sec ( 52.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843757403 Eh Current gradient norm .... 0.006403267 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 .... 0.998189701 Lowest eigenvalues of augmented Hessian: -0.000056113 0.006054811 0.009999997 0.009999998 0.009999999 Length of the computed step .... 0.060253236 The final length of the internal step .... 0.060253236 Converting the step to Cartesian space: Initial RMS(Int)= 0.0045417585 Transforming coordinates: Iter 0: RMS(Cart)= 0.0105607310 RMS(Int)= 0.0045415866 done Storing new coordinates .... done The predicted energy change is .... -0.000028159 Previously predicted energy change .... -0.000049690 Actually observed energy change .... -0.000068339 Ratio of predicted to observed change .... 1.375308606 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000683388 0.0000050000 NO RMS gradient 0.0003334278 0.0001000000 NO MAX gradient 0.0020400389 0.0003000000 NO RMS step 0.0045417585 0.0020000000 NO MAX step 0.0395216444 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0209 Max(Angles) 0.29 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0601 0.000034 -0.0034 11.0567 2. B(C 6,C 0) 19.8605 0.000024 -0.0080 19.8525 3. B(C 6,C 3) 11.9718 -0.000099 0.0032 11.9750 4. B(C 13,C 3) 20.7662 -0.000013 -0.0018 20.7644 5. B(C 13,C 6) 22.1800 0.000113 -0.0209 22.1591 6. B(C 13,C 0) 13.9602 -0.000029 0.0046 13.9648 7. B(C 17,C 0) 1.2753 -0.000034 0.0001 1.2754 8. B(C 18,C 16) 1.2761 0.000410 -0.0005 1.2755 9. B(C 19,C 14) 1.2749 -0.000483 0.0009 1.2759 10. B(C 20,C 13) 1.2750 -0.000552 0.0010 1.2760 11. B(C 21,C 12) 1.2754 -0.000744 -0.0006 1.2748 12. B(C 22,C 11) 1.2737 -0.002040 0.0009 1.2746 13. B(C 23,C 10) 1.2756 -0.000105 -0.0001 1.2755 14. B(C 24,C 6) 14.1349 0.000061 -0.0069 14.1281 15. B(C 24,C 3) 20.2721 -0.000141 0.0138 20.2859 16. B(C 24,C 0) 20.6132 -0.000103 0.0119 20.6250 17. B(C 24,C 13) 13.1487 -0.000020 -0.0041 13.1446 18. B(C 24,C 9) 1.2756 0.000169 0.0000 1.2756 19. B(C 25,C 8) 1.2753 -0.000087 0.0001 1.2755 20. B(C 27,C 7) 1.2759 0.000178 -0.0006 1.2753 21. B(C 28,C 6) 1.2752 -0.000476 0.0009 1.2760 22. B(C 29,C 5) 1.2751 -0.000363 0.0010 1.2761 23. B(C 30,C 4) 1.2752 -0.000681 -0.0006 1.2746 24. B(C 31,C 3) 1.2738 -0.002016 0.0009 1.2747 25. B(C 32,C 2) 1.2756 -0.000112 -0.0001 1.2755 26. B(C 33,C 1) 1.2757 0.000238 0.0000 1.2757 27. B(C 34,C 33) 1.2753 -0.000232 -0.0000 1.2753 28. B(C 34,C 2) 1.2756 0.000226 0.0000 1.2756 29. B(C 35,C 17) 1.2757 0.000139 -0.0000 1.2757 30. B(C 35,C 1) 1.2754 0.000066 -0.0001 1.2753 31. B(C 36,C 18) 1.2749 -0.000386 0.0005 1.2753 32. B(C 36,C 0) 1.2759 0.000311 -0.0003 1.2756 33. B(C 37,C 16) 1.2750 -0.000251 0.0005 1.2756 34. B(C 37,C 15) 1.2760 0.000176 -0.0006 1.2754 35. B(C 38,C 19) 1.2760 0.000228 -0.0007 1.2753 36. B(C 38,C 15) 1.2751 -0.000072 0.0005 1.2757 37. B(C 39,C 14) 1.2756 -0.000106 -0.0007 1.2749 38. B(C 40,C 39) 1.2750 -0.000391 0.0009 1.2759 39. B(C 40,C 20) 1.2755 -0.000337 -0.0009 1.2746 40. B(C 41,C 21) 1.2750 -0.000338 0.0009 1.2759 41. B(C 41,C 13) 1.2757 -0.000317 -0.0008 1.2749 42. B(C 42,C 22) 1.2764 0.000649 -0.0006 1.2757 43. B(C 42,C 12) 1.2749 -0.000379 0.0006 1.2755 44. B(C 43,C 23) 1.2749 -0.000385 0.0004 1.2753 45. B(C 43,C 11) 1.2761 0.000332 -0.0005 1.2756 46. B(C 44,C 24) 1.2754 -0.000236 -0.0000 1.2753 47. B(C 44,C 10) 1.2755 0.000236 0.0000 1.2755 48. B(C 45,C 25) 1.2756 0.000081 -0.0000 1.2756 49. B(C 45,C 9) 1.2755 0.000010 -0.0001 1.2754 50. B(C 46,C 26) 1.2750 -0.000374 0.0004 1.2755 51. B(C 46,C 8) 1.2759 0.000336 -0.0003 1.2756 52. B(C 47,C 27) 1.2752 -0.000245 0.0005 1.2757 53. B(C 47,C 26) 1.2760 0.000426 -0.0006 1.2755 54. B(C 48,C 28) 1.2760 0.000241 -0.0008 1.2752 55. B(C 48,C 7) 1.2753 -0.000063 0.0005 1.2758 56. B(C 49,C 6) 1.2757 0.000010 -0.0008 1.2749 57. B(C 50,C 49) 1.2752 -0.000244 0.0009 1.2760 58. B(C 50,C 29) 1.2755 -0.000166 -0.0009 1.2745 59. B(C 51,C 30) 1.2751 -0.000247 0.0009 1.2760 60. B(C 51,C 5) 1.2755 -0.000244 -0.0007 1.2748 61. B(C 52,C 31) 1.2762 0.000695 -0.0006 1.2756 62. B(C 52,C 4) 1.2750 -0.000310 0.0006 1.2756 63. B(C 53,C 32) 1.2750 -0.000413 0.0004 1.2754 64. B(C 53,C 3) 1.2760 0.000282 -0.0005 1.2755 65. A(C 17,C 0,C 36) 173.41 -0.000334 0.08 173.49 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.63 -0.000290 0.05 173.68 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000000 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 174.13 0.000028 -0.14 173.99 70. L(C 31,C 3,C 53,C 52, 1) 173.65 -0.000458 -0.01 173.64 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000000 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.12 -0.000054 0.01 173.13 74. A(C 29,C 5,C 51) 172.50 -0.000123 0.12 172.62 75. A(C 28,C 6,C 49) 172.49 0.000016 -0.03 172.46 76. A(C 27,C 7,C 48) 172.54 -0.000299 0.17 172.71 77. A(C 25,C 8,C 46) 173.53 -0.000204 0.05 173.57 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000000 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.90 -0.000477 0.10 174.00 80. L(C 23,C 10,C 44,C 24, 1) 174.22 0.000082 -0.11 174.10 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000000 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000000 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.45 -0.000016 -0.05 173.41 84. L(C 21,C 12,C 42,C 41, 1) 172.90 -0.000120 0.01 172.90 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 172.08 -0.000701 0.17 172.26 87. A(C 19,C 14,C 39) 173.24 0.000602 -0.17 173.08 88. A(C 37,C 15,C 38) 172.65 -0.000269 0.21 172.86 89. L(C 18,C 16,C 37,C 36, 1) 172.92 -0.000337 0.10 173.03 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000000 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 174.08 0.000272 -0.13 173.95 93. A(C 16,C 18,C 36) 173.53 0.000133 0.01 173.53 94. A(C 14,C 19,C 38) 172.23 -0.000524 0.23 172.46 95. A(C 13,C 20,C 40) 172.62 -0.000090 0.00 172.63 96. A(C 12,C 21,C 41) 172.72 -0.000221 0.09 172.81 97. A(C 11,C 22,C 42) 173.44 0.000164 0.02 173.46 98. A(C 10,C 23,C 43) 173.89 0.000133 0.02 173.91 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000000 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.41 -0.000276 0.02 174.43 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000000 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 174.26 0.000305 -0.15 174.11 103. A(C 46,C 26,C 47) 173.67 0.000303 -0.08 173.59 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000000 0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.34 0.000163 -0.10 173.23 106. A(C 6,C 28,C 48) 171.83 -0.000867 0.29 172.12 107. A(C 5,C 29,C 50) 172.71 0.000234 -0.01 172.70 108. A(C 4,C 30,C 51) 173.00 0.000027 0.07 173.07 109. A(C 3,C 31,C 52) 173.64 -0.000088 0.05 173.69 110. A(C 2,C 32,C 53) 173.88 -0.000072 0.02 173.91 111. L(C 1,C 33,C 34,C 2, 1) 174.22 0.000158 -0.10 174.12 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000000 -0.00 180.00 113. A(C 2,C 34,C 33) 173.76 -0.000204 0.13 173.89 114. A(C 1,C 35,C 17) 174.01 0.000159 -0.03 173.98 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000000 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.85 0.000268 -0.12 173.73 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000000 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.32 0.000084 -0.04 173.28 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000000 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 173.00 -0.000095 -0.02 172.98 121. A(C 14,C 39,C 40) 172.87 0.000554 -0.18 172.69 122. A(C 20,C 40,C 39) 172.86 0.000394 -0.10 172.76 123. A(C 13,C 41,C 21) 172.73 -0.000195 0.05 172.78 124. A(C 12,C 42,C 22) 173.56 0.000500 -0.12 173.44 125. A(C 11,C 43,C 23) 174.10 0.000469 -0.08 174.01 126. A(C 10,C 44,C 24) 173.96 -0.000337 0.19 174.15 127. A(C 9,C 45,C 25) 174.23 0.000098 -0.02 174.21 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.99 0.000413 -0.18 173.81 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000000 -0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.02 -0.000200 0.02 173.04 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.74 -0.000249 -0.03 172.71 134. A(C 6,C 49,C 50) 172.52 0.000313 -0.09 172.43 135. A(C 29,C 50,C 49) 172.69 0.000437 -0.06 172.63 136. A(C 5,C 51,C 30) 173.00 0.000206 0.02 173.02 137. A(C 4,C 52,C 31) 173.77 0.000413 -0.10 173.67 138. A(C 3,C 53,C 32) 174.21 0.000169 -0.07 174.14 139. D(C 18,C 16,C 15,C 38) -0.00 -0.000000 0.00 0.00 140. D(C 16,C 18,C 0,C 17) -0.00 -0.000000 0.00 0.00 141. D(C 14,C 19,C 15,C 37) -0.00 -0.000000 0.00 0.00 142. D(C 38,C 19,C 14,C 39) -0.00 -0.000000 0.00 0.00 143. D(C 40,C 20,C 13,C 41) 0.00 0.000000 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) -0.00 -0.000000 0.00 0.00 145. D(C 7,C 27,C 26,C 46) -0.00 -0.000000 0.00 0.00 146. D(C 6,C 28,C 7,C 27) -0.00 -0.000000 0.00 0.00 147. D(C 48,C 28,C 6,C 49) -0.00 -0.000000 0.00 0.00 148. D(C 50,C 29,C 5,C 51) 0.00 0.000000 -0.00 -0.00 149. D(C 33,C 34,C 32,C 53) 0.00 0.000000 -0.00 -0.00 150. D(C 2,C 34,C 1,C 35) 0.00 0.000000 -0.00 -0.00 151. D(C 17,C 35,C 33,C 34) 0.00 -0.000000 -0.00 -0.00 152. D(C 1,C 35,C 0,C 36) -0.00 -0.000000 0.00 0.00 153. D(C 15,C 37,C 18,C 36) -0.00 -0.000000 0.00 0.00 154. D(C 40,C 39,C 14,C 19) -0.00 -0.000000 0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000000 0.00 0.00 156. D(C 39,C 40,C 20,C 13) -0.00 -0.000000 0.00 -0.00 157. D(C 13,C 41,C 21,C 12) 0.00 0.000000 -0.00 -0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000000 -0.00 -0.00 159. D(C 12,C 42,C 22,C 11) 0.00 0.000000 -0.00 -0.00 160. D(C 22,C 42,C 21,C 41) 0.00 0.000000 -0.00 -0.00 161. D(C 11,C 43,C 23,C 10) 0.00 0.000000 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.00 0.000000 -0.00 -0.00 163. D(C 24,C 44,C 23,C 43) 0.00 0.000000 -0.00 -0.00 164. D(C 10,C 44,C 9,C 45) 0.00 0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) 0.00 -0.000000 -0.00 -0.00 166. D(C 9,C 45,C 8,C 46) -0.00 -0.000000 0.00 0.00 167. D(C 26,C 47,C 7,C 48) -0.00 -0.000000 0.00 0.00 168. D(C 50,C 49,C 6,C 28) -0.00 -0.000000 0.00 0.00 169. D(C 49,C 50,C 29,C 5) -0.00 -0.000000 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000000 0.00 0.00 171. D(C 5,C 51,C 30,C 4) 0.00 0.000000 -0.00 -0.00 172. D(C 30,C 51,C 5,C 29) 0.00 0.000000 -0.00 -0.00 173. D(C 4,C 52,C 31,C 3) 0.00 0.000000 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.00 0.000000 -0.00 -0.00 175. D(C 3,C 53,C 32,C 2) 0.00 0.000000 -0.00 -0.00 176. D(C 32,C 53,C 31,C 52) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.252 %) Internal coordinates : 0.000 s ( 0.638 %) B/P matrices and projection : 0.006 s (50.535 %) Hessian update/contruction : 0.001 s ( 5.503 %) Making the step : 0.003 s (23.694 %) Converting the step to Cartesian: 0.000 s ( 3.120 %) Storing new data : 0.000 s ( 0.360 %) Checking convergence : 0.000 s ( 0.917 %) Final printing : 0.002 s (14.954 %) Total time : 0.011 s Time for energy+gradient : 132.699 s Time for complete geometry iter : 145.473 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.523888 10.728736 0.000011 C 3.230946 10.069497 0.000015 C 6.588979 8.263899 0.000012 C 9.221838 5.506462 0.000003 C 10.835840 2.054806 -0.000008 C 11.162388 -1.737774 -0.000014 C 9.396697 -6.467299 -0.000012 C 6.618998 -9.067422 -0.000004 C 0.538476 -10.689643 0.000011 C -3.213567 -10.009601 0.000015 C -6.588386 -8.233096 0.000012 C -9.261871 -5.515308 0.000003 C -10.894171 -2.073503 -0.000008 C -11.194409 1.720054 -0.000014 C -9.351317 6.421487 -0.000012 C -6.583847 9.034601 -0.000004 C -4.288477 10.137434 0.000003 C 0.748537 10.641574 0.000013 C -3.058335 10.474603 0.000006 C -8.543632 7.409141 -0.000010 C -10.963387 2.974964 -0.000015 C -11.153307 -0.825356 -0.000011 C -9.935771 -4.433369 -0.000001 C -7.573800 -7.423177 0.000009 C -4.395485 -9.529663 0.000015 C -0.733187 -10.591359 0.000013 C 3.075731 -10.463132 0.000006 C 5.496411 -9.672653 -0.000001 C 8.590096 -7.456081 -0.000010 C 10.953501 -2.996658 -0.000015 C 11.097967 0.807424 -0.000011 C 9.885601 4.418209 -0.000001 C 7.561649 7.438809 0.000009 C 4.411189 9.585194 0.000015 C 5.535193 8.982704 0.000014 C 2.004933 10.420729 0.000014 C -1.798218 10.671092 0.000008 C -5.468619 9.653357 -0.000001 C -7.613755 8.281850 -0.000007 C -10.033533 5.344454 -0.000014 C -10.573651 4.188505 -0.000015 C -11.254198 0.446550 -0.000013 C -10.482611 -3.280798 -0.000005 C -8.467582 -6.513503 0.000006 C -5.524983 -8.937440 0.000014 C -1.988176 -10.363177 0.000015 C 1.813305 -10.644964 0.000009 C 4.310000 -10.141502 0.000003 C 7.656068 -8.324323 -0.000007 C 10.065976 -5.382186 -0.000014 C 10.586847 -4.217313 -0.000015 C 11.207780 -0.463803 -0.000013 C 10.426065 3.262769 -0.000004 C 8.441152 6.515198 0.000006 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.990004 20.274372 0.000021 1 C 6.0000 0 12.011 6.105604 19.028592 0.000028 2 C 6.0000 0 12.011 12.451365 15.616505 0.000022 3 C 6.0000 0 12.011 17.426748 10.405705 0.000005 4 C 6.0000 0 12.011 20.476770 3.883021 -0.000015 5 C 6.0000 0 12.011 21.093856 -3.283918 -0.000027 6 C 6.0000 0 12.011 17.757183 -12.221424 -0.000023 7 C 6.0000 0 12.011 12.508094 -17.134943 -0.000007 8 C 6.0000 0 12.011 1.017572 -20.200499 0.000021 9 C 6.0000 0 12.011 -6.072761 -18.915404 0.000028 10 C 6.0000 0 12.011 -12.450246 -15.558296 0.000022 11 C 6.0000 0 12.011 -17.502399 -10.422422 0.000005 12 C 6.0000 0 12.011 -20.587000 -3.918352 -0.000015 13 C 6.0000 0 12.011 -21.154367 3.250432 -0.000027 14 C 6.0000 0 12.011 -17.671428 12.134851 -0.000023 15 C 6.0000 0 12.011 -12.441668 17.072922 -0.000007 16 C 6.0000 0 12.011 -8.104046 19.156974 0.000005 17 C 6.0000 0 12.011 1.414529 20.109661 0.000025 18 C 6.0000 0 12.011 -5.779416 19.794131 0.000011 19 C 6.0000 0 12.011 -16.145125 14.001248 -0.000019 20 C 6.0000 0 12.011 -20.717799 5.621868 -0.000028 21 C 6.0000 0 12.011 -21.076696 -1.559696 -0.000020 22 C 6.0000 0 12.011 -18.775886 -8.377854 -0.000002 23 C 6.0000 0 12.011 -14.312409 -14.027772 0.000018 24 C 6.0000 0 12.011 -8.306263 -18.008453 0.000028 25 C 6.0000 0 12.011 -1.385522 -20.014769 0.000025 26 C 6.0000 0 12.011 5.812289 -19.772453 0.000011 27 C 6.0000 0 12.011 10.386711 -18.278664 -0.000001 28 C 6.0000 0 12.011 16.232928 -14.089952 -0.000019 29 C 6.0000 0 12.011 20.699117 -5.662862 -0.000028 30 C 6.0000 0 12.011 20.972118 1.525811 -0.000020 31 C 6.0000 0 12.011 18.681079 8.349204 -0.000002 32 C 6.0000 0 12.011 14.289446 14.057312 0.000017 33 C 6.0000 0 12.011 8.335940 18.113392 0.000028 34 C 6.0000 0 12.011 10.459998 16.974850 0.000026 35 C 6.0000 0 12.011 3.788774 19.692324 0.000027 36 C 6.0000 0 12.011 -3.398139 20.165441 0.000016 37 C 6.0000 0 12.011 -10.334192 18.242201 -0.000001 38 C 6.0000 0 12.011 -14.387913 15.650429 -0.000013 39 C 6.0000 0 12.011 -18.960629 10.099555 -0.000026 40 C 6.0000 0 12.011 -19.981305 7.915127 -0.000028 41 C 6.0000 0 12.011 -21.267351 0.843856 -0.000025 42 C 6.0000 0 12.011 -19.809265 -6.199809 -0.000009 43 C 6.0000 0 12.011 -16.001410 -12.308736 0.000012 44 C 6.0000 0 12.011 -10.440705 -16.889314 0.000026 45 C 6.0000 0 12.011 -3.757109 -19.583566 0.000027 46 C 6.0000 0 12.011 3.426650 -20.116067 0.000016 47 C 6.0000 0 12.011 8.144720 -19.164661 0.000005 48 C 6.0000 0 12.011 14.467871 -15.730691 -0.000013 49 C 6.0000 0 12.011 19.021939 -10.170858 -0.000026 50 C 6.0000 0 12.011 20.006242 -7.969567 -0.000028 51 C 6.0000 0 12.011 21.179636 -0.876460 -0.000024 52 C 6.0000 0 12.011 19.702407 6.165740 -0.000008 53 C 6.0000 0 12.011 15.951466 12.311939 0.000011 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.812266246887 0.00000000 0.00000000 C 2 1 0 3.812685078205 161.69124882 0.00000000 C 3 2 1 3.812532648072 161.94276573 0.00000000 C 4 3 2 3.810371320999 161.38484324 0.00000000 C 5 4 3 3.806612640534 159.86023497 0.00000000 C 6 5 4 5.048372821986 154.60657171 0.00000000 C 7 6 5 3.804766057345 153.58108052 0.00000000 C 8 7 6 6.293199047423 151.82922802 0.00000000 C 9 8 7 3.813172433460 154.78888222 0.00000000 C 10 9 8 3.813840112647 162.51079393 0.00000000 C 11 10 9 3.812333657886 162.29149385 0.00000000 C 12 11 10 3.809255843688 160.84379218 0.00000000 C 13 12 11 3.805419632814 159.15222445 0.00000000 C 14 13 12 5.049797407514 154.06824333 0.00000000 C 15 14 13 3.806212877096 154.76334560 0.00000000 C 16 15 14 2.546559706103 162.30562193 0.00000000 C 1 2 3 1.275406185190 6.03930254 180.00000148 C 17 16 15 1.275512017439 169.66532438 0.00000000 C 15 14 13 1.275858905693 162.13093376 0.00000000 C 14 13 12 1.275997740398 165.04375682 0.00000000 C 13 12 11 1.274763956453 166.35596840 0.00000000 C 12 11 10 1.274650454804 167.38808804 0.00000000 C 11 10 9 1.275542566491 168.34529983 0.00000000 C 10 9 8 1.275645282622 168.17265879 0.00000000 C 9 8 7 1.275455427132 160.64251596 0.00000000 C 9 8 7 2.547345776954 9.83648697 180.00005433 C 8 7 6 1.275345893404 165.22207268 0.00000000 C 7 6 5 1.276046871518 161.26639969 0.00000000 C 6 5 4 1.276096033108 165.65761317 0.00000000 C 5 4 3 1.274626027940 166.80666469 0.00000000 C 4 3 2 1.274706601765 167.70440466 0.00000000 C 3 2 1 1.275484308714 167.95968741 0.00000000 C 2 1 18 1.275744183728 167.64757617 180.00000148 C 34 2 18 1.275295106816 174.11810499 0.00000000 C 2 1 18 1.275332667167 6.02814874 0.00000000 C 19 17 16 1.275344282201 173.53498062 0.00000000 C 16 15 14 1.275379308477 165.66579640 0.00000000 C 20 15 14 1.275261342157 172.45913721 0.00000000 C 15 14 13 1.274918452517 10.94450876 180.00000566 C 21 14 22 1.274587836336 172.62632156 0.00000000 C 14 13 12 1.274907590000 7.21314693 179.99994085 C 13 12 11 1.275516474773 6.54903457 179.99993821 C 24 11 25 1.275285475120 173.91208986 0.00000000 C 25 10 26 1.275340810371 174.43136563 0.00000000 C 10 9 8 1.275381321063 5.82194390 180.00014145 C 27 9 26 1.275454018944 3.09467239 180.00008085 C 27 9 26 1.275486570902 170.49600919 0.00000000 C 29 7 6 1.275245987229 172.11543618 0.00000000 C 7 6 5 1.274913592127 11.19331741 180.00000283 C 30 6 31 1.274532993959 172.70232427 0.00000000 C 6 5 4 1.274779862139 6.96176899 179.99994401 C 5 4 3 1.275574496343 6.32251722 179.99993987 C 33 3 35 1.275376045176 173.90573676 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.204139156209 0.00000000 0.00000000 C 2 1 0 7.204930632696 161.69124882 0.00000000 C 3 2 1 7.204642581490 161.94276573 0.00000000 C 4 3 2 7.200558265235 161.38484324 0.00000000 C 5 4 3 7.193455388532 159.86023497 0.00000000 C 6 5 4 9.540042055486 154.60657171 0.00000000 C 7 6 5 7.189965852021 153.58108052 0.00000000 C 8 7 6 11.892422705883 151.82922802 0.00000000 C 9 8 7 7.205851600657 154.78888222 0.00000000 C 10 9 8 7.207113331466 162.51079393 0.00000000 C 11 10 9 7.204266544534 162.29149385 0.00000000 C 12 11 10 7.198450318609 160.84379218 0.00000000 C 13 12 11 7.191200930666 159.15222445 0.00000000 C 14 13 12 9.542734131987 154.06824333 0.00000000 C 15 14 13 7.192699945116 154.76334560 0.00000000 C 16 15 14 4.812300428214 162.30562193 0.00000000 C 1 2 3 2.410168399518 6.03930254 180.00000148 C 17 16 15 2.410368393486 169.66532438 0.00000000 C 15 14 13 2.411023917284 162.13093376 0.00000000 C 14 13 12 2.411286276855 165.04375682 0.00000000 C 13 12 11 2.408954763089 166.35596840 0.00000000 C 12 11 10 2.408740276058 167.38808804 0.00000000 C 11 10 9 2.410426122827 168.34529983 0.00000000 C 10 9 8 2.410620228184 168.17265879 0.00000000 C 9 8 7 2.410261453303 160.64251596 0.00000000 C 9 8 7 4.813785886844 9.83648697 180.00005433 C 8 7 6 2.410054464556 165.22207268 0.00000000 C 7 6 5 2.411379121216 161.26639969 0.00000000 C 6 5 4 2.411472023158 165.65761317 0.00000000 C 5 4 3 2.408694115974 166.80666469 0.00000000 C 4 3 2 2.408846378437 167.70440466 0.00000000 C 3 2 1 2.410316031583 167.95968741 0.00000000 C 2 1 18 2.410807124188 167.64757617 180.00000148 C 34 2 18 2.409958491812 174.11810499 0.00000000 C 2 1 18 2.410029470588 6.02814874 0.00000000 C 19 17 16 2.410051419822 173.53498062 0.00000000 C 16 15 14 2.410117609891 165.66579640 0.00000000 C 20 15 14 2.409894685854 172.45913721 0.00000000 C 15 14 13 2.409246718339 10.94450876 180.00000566 C 21 14 22 2.408621944303 172.62632156 0.00000000 C 14 13 12 2.409226191157 7.21314693 179.99994085 C 13 12 11 2.410376816626 6.54903457 179.99993821 C 24 11 25 2.409940290545 173.91208986 0.00000000 C 25 10 26 2.410044859015 174.43136563 0.00000000 C 10 9 8 2.410121413128 5.82194390 180.00014145 C 27 9 26 2.410258792212 3.09467239 180.00008085 C 27 9 26 2.410320306500 170.49600919 0.00000000 C 29 7 6 2.409865669245 172.11543618 0.00000000 C 7 6 5 2.409237533533 11.19331741 180.00000283 C 30 6 31 2.408518307229 172.70232427 0.00000000 C 6 5 4 2.408984820481 6.96176899 179.99994401 C 5 4 3 2.410486461502 6.32251722 179.99993987 C 33 3 35 2.410111443146 173.90573676 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29147 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71661 la=0 lb=0: 8322 shell pairs la=1 lb=0: 11556 shell pairs la=1 lb=1: 4067 shell pairs la=2 lb=0: 2826 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.20 MB left = 7453.80 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.985223909977 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.014e-10 Time for diagonalization ... 0.146 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.961e-06 Time for construction of square roots ... 0.160 sec Total time needed ... 0.321 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327363 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.0 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8255178095714655 0.00e+00 2.64e-04 6.76e-04 4.64e-03 0.700 1.3 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - 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 -2055.8256485251758932 -1.31e-04 7.63e-04 1.89e-03 3.27e-03 2.5 *** Restarting incremental Fock matrix formation *** 3 -2055.8259631375467507 -3.15e-04 2.00e-04 5.84e-04 9.77e-05 1.1 4 -2055.8259642163639001 -1.08e-06 1.10e-04 2.92e-04 1.43e-04 1.1 5 -2055.8259644414811191 -2.25e-07 1.06e-04 3.74e-04 1.11e-04 1.2 6 -2055.8259653618624725 -9.20e-07 3.43e-05 1.29e-04 3.75e-05 1.3 7 -2055.8259653726918259 -1.08e-08 3.63e-05 1.25e-04 3.88e-05 1.3 8 -2055.8259655353276685 -1.63e-07 1.83e-05 6.84e-05 2.47e-05 3.7 9 -2055.8259655006058892 3.47e-08 1.94e-05 7.03e-05 2.32e-05 1.4 10 -2055.8259655909760113 -9.04e-08 6.55e-06 2.72e-05 6.23e-06 1.4 11 -2055.8259655746533099 1.63e-08 5.46e-06 2.44e-05 1.02e-05 1.5 12 -2055.8259655960509917 -2.14e-08 2.95e-06 1.46e-05 2.42e-06 1.6 13 -2055.8259655915562689 4.49e-09 2.24e-06 1.04e-05 4.96e-06 1.6 14 -2055.8259655968977313 -5.34e-09 6.20e-07 3.15e-06 3.56e-07 1.6 15 -2055.8259655967358412 1.62e-10 4.36e-07 2.25e-06 1.04e-06 1.7 16 -2055.8259655969195592 -1.84e-10 2.56e-07 1.04e-06 2.12e-07 1.8 17 -2055.8259655968931838 2.64e-11 1.78e-07 7.93e-07 4.18e-07 1.8 18 -2055.8259655969322921 -3.91e-11 8.29e-08 2.87e-07 3.65e-08 2.2 19 -2055.8259655969341111 -1.82e-12 4.69e-08 1.72e-07 7.37e-08 2.0 20 -2055.8259655969332016 9.09e-13 4.70e-08 9.24e-08 1.10e-08 2.3 21 -2055.8259655969277446 5.46e-12 2.23e-08 5.50e-08 2.87e-08 2.1 22 -2055.8259655969177402 1.00e-11 1.63e-08 4.02e-08 5.43e-09 2.2 *** Restarting incremental Fock matrix formation *** 23 -2055.8259655969295636 -1.18e-11 4.82e-09 9.48e-09 9.41e-09 2.7 24 -2055.8259655969322921 -2.73e-12 2.52e-09 4.52e-09 1.05e-09 2.3 25 -2055.8259655969322921 0.00e+00 4.29e-10 6.78e-10 1.02e-09 2.3 ***Energy convergence achieved*** 26 -2055.8259655969195592 1.27e-11 0.00e+00 0.00e+00 9.91e-10 1.4 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 27 -2055.8259655969195592 0.00e+00 0.00e+00 0.00e+00 9.91e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 27 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82596559691956 Eh -55941.86855 eV Components: Nuclear Repulsion : 3317.98522390997732 Eh 90286.96804 eV Electronic Energy : -5373.81118950689688 Eh -146228.83660 eV One Electron Energy: -9354.23220149852023 Eh -254541.59885 eV Two Electron Energy: 3980.42101199162335 Eh 108312.76225 eV Virial components: Potential Energy : -4103.17838097661479 Eh -111653.16008 eV Kinetic Energy : 2047.35241537969500 Eh 55711.29153 eV Virial Ratio : 2.00413878438982 DFT components: N(Alpha) : 161.999999483523 electrons N(Beta) : 161.999999483523 electrons N(Total) : 323.999998967046 electrons E(X) : -280.291121027616 Eh E(C) : -10.571076626500 Eh E(XC) : -290.862197654115 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.2732e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9139e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 0 sec Finished LeanSCF after 60.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020642228 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811665 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843796159602 ------------------------- -------------------- ************************************************************ * 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 : 0.000000220 0.000021117 0.000000000 2 C : 0.000006689 0.000019278 0.000000000 3 C : 0.000012176 0.000016017 0.000000000 4 C : 0.000017131 0.000011768 0.000000000 5 C : 0.000021721 0.000005885 -0.000000000 6 C : 0.000024111 -0.000002441 -0.000000000 7 C : 0.000020642 -0.000014732 -0.000000000 8 C : 0.000012787 -0.000020457 -0.000000000 9 C : -0.000000399 -0.000020706 0.000000000 10 C : -0.000006371 -0.000018421 0.000000000 11 C : -0.000011717 -0.000015879 0.000000000 12 C : -0.000017489 -0.000012312 0.000000000 13 C : -0.000022545 -0.000006114 -0.000000000 14 C : -0.000024716 0.000002875 -0.000000000 15 C : -0.000019538 0.000014139 -0.000000000 16 C : -0.000012711 0.000019808 -0.000000000 17 C : -0.000007308 0.000021385 0.000000000 18 C : 0.000002458 0.000020534 0.000000000 19 C : -0.000004650 0.000021468 0.000000000 20 C : -0.000017654 0.000016519 -0.000000000 21 C : -0.000024015 0.000006025 -0.000000000 22 C : -0.000023765 -0.000003401 -0.000000000 23 C : -0.000019252 -0.000010542 -0.000000000 24 C : -0.000013616 -0.000014901 0.000000000 25 C : -0.000008096 -0.000017498 0.000000000 26 C : -0.000002522 -0.000019923 0.000000000 27 C : 0.000004371 -0.000021379 0.000000000 28 C : 0.000009805 -0.000021122 0.000000000 29 C : 0.000018486 -0.000017321 -0.000000000 30 C : 0.000023946 -0.000005546 -0.000000000 31 C : 0.000022881 0.000003379 -0.000000000 32 C : 0.000018685 0.000010037 -0.000000000 33 C : 0.000013855 0.000014703 0.000000000 34 C : 0.000008584 0.000018260 0.000000000 35 C : 0.000010476 0.000017240 0.000000000 36 C : 0.000004623 0.000019918 0.000000000 37 C : -0.000002138 0.000021340 0.000000000 38 C : -0.000009959 0.000020742 -0.000000000 39 C : -0.000015258 0.000018308 -0.000000000 40 C : -0.000021344 0.000011689 -0.000000000 41 C : -0.000022832 0.000008964 -0.000000000 42 C : -0.000024488 -0.000000348 -0.000000000 43 C : -0.000020908 -0.000008469 -0.000000000 44 C : -0.000015497 -0.000013648 0.000000000 45 C : -0.000009924 -0.000016739 0.000000000 46 C : -0.000004513 -0.000019141 0.000000000 47 C : 0.000001884 -0.000021073 0.000000000 48 C : 0.000007046 -0.000021506 0.000000000 49 C : 0.000015699 -0.000019143 -0.000000000 50 C : 0.000022301 -0.000011810 -0.000000000 51 C : 0.000023355 -0.000008684 -0.000000000 52 C : 0.000023661 0.000000572 -0.000000000 53 C : 0.000020198 0.000008078 -0.000000000 54 C : 0.000015433 0.000013209 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 ... 0.0001644710 RMS gradient ... 0.0000129221 MAX gradient ... 0.0000247160 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000152072 0.000279036 0.000000002 2 C : -0.000182455 0.000376129 0.000000002 3 C : 0.000071779 -0.000043071 0.000000006 4 C : 0.000870024 -0.001017537 -0.000000013 5 C : 0.000375623 -0.000747579 -0.000000012 6 C : 0.000254484 0.000829199 -0.000000001 7 C : 0.000331359 0.000593986 -0.000000004 8 C : -0.000128816 -0.000172759 0.000000002 9 C : -0.000250957 -0.000325656 0.000000003 10 C : 0.000204584 -0.000329016 0.000000001 11 C : -0.000087569 0.000048238 0.000000006 12 C : -0.000915374 0.000940083 -0.000000013 13 C : -0.000353123 0.000726481 -0.000000013 14 C : -0.000446932 -0.000719986 -0.000000002 15 C : -0.000067635 -0.000715508 -0.000000002 16 C : 0.000122741 0.000167747 0.000000002 17 C : -0.000144708 0.000253677 0.000000003 18 C : -0.000243033 -0.000155590 0.000000007 19 C : 0.000236076 -0.000085783 -0.000000000 20 C : -0.000072604 0.000490311 -0.000000007 21 C : 0.000365202 0.001052729 0.000000000 22 C : 0.000210059 -0.001129547 0.000000002 23 C : 0.000769886 -0.001280690 0.000000005 24 C : -0.000180723 0.000108874 -0.000000003 25 C : -0.000248363 0.000406100 -0.000000003 26 C : 0.000249578 0.000153214 0.000000007 27 C : -0.000243915 0.000099541 -0.000000001 28 C : 0.000007729 0.000242108 -0.000000003 29 C : 0.000043819 -0.000490044 -0.000000008 30 C : -0.000327784 -0.001054682 0.000000000 31 C : -0.000224203 0.001151977 0.000000002 32 C : -0.000762045 0.001275414 0.000000005 33 C : 0.000194648 -0.000106786 -0.000000003 34 C : 0.000260421 -0.000361181 -0.000000002 35 C : -0.000192692 0.000194417 0.000000002 36 C : 0.000198114 -0.000181748 0.000000000 37 C : -0.000251722 -0.000220217 -0.000000011 38 C : -0.000013110 -0.000228929 -0.000000003 39 C : -0.000130484 -0.000272966 0.000000008 40 C : 0.000239134 0.000519986 0.000000000 41 C : -0.000222645 -0.000990485 0.000000000 42 C : 0.000183987 0.000819603 -0.000000001 43 C : 0.000093211 0.000496462 0.000000009 44 C : 0.000399646 -0.000025886 0.000000008 45 C : 0.000223799 -0.000156510 0.000000002 46 C : -0.000199431 0.000181814 0.000000000 47 C : 0.000262918 0.000215280 -0.000000010 48 C : 0.000142394 -0.000253371 0.000000004 49 C : 0.000119965 0.000276274 0.000000010 50 C : -0.000257769 -0.000512554 0.000000000 51 C : 0.000219954 0.000982312 0.000000000 52 C : -0.000153518 -0.000826981 -0.000000000 53 C : -0.000099450 -0.000480355 0.000000008 54 C : -0.000402151 0.000004427 0.000000007 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000057 -0.0000000024 -0.0002639925 Norm of the Cartesian gradient ... 0.0049841167 RMS gradient ... 0.0003915892 MAX gradient ... 0.0012806904 ------- TIMINGS ------- Total SCF gradient time .... 1.267 sec Densities .... 0.030 sec ( 2.4%) One electron gradient .... 0.078 sec ( 6.2%) RI-J Coulomb gradient .... 0.374 sec ( 29.5%) XC gradient .... 0.667 sec ( 52.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843796160 Eh Current gradient norm .... 0.004984117 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 .... 0.998063208 Lowest eigenvalues of augmented Hessian: -0.000031638 0.004254748 0.009999997 0.009999998 0.009999999 Length of the computed step .... 0.062328700 The final length of the internal step .... 0.062328700 Converting the step to Cartesian space: Initial RMS(Int)= 0.0046982025 Transforming coordinates: Iter 0: RMS(Cart)= 0.0105753026 RMS(Int)= 0.0046981098 done Storing new coordinates .... done The predicted energy change is .... -0.000015880 Previously predicted energy change .... -0.000028159 Actually observed energy change .... -0.000038757 Ratio of predicted to observed change .... 1.376378234 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000387569 0.0000050000 NO RMS gradient 0.0002427866 0.0001000000 NO MAX gradient 0.0012044716 0.0003000000 NO RMS step 0.0046982025 0.0020000000 NO MAX step 0.0397618212 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0210 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 3,C 0) 11.0567 0.000025 -0.0033 11.0534 2. B(C 6,C 0) 19.8525 0.000025 -0.0079 19.8446 3. B(C 6,C 3) 11.9750 -0.000081 0.0040 11.9790 4. B(C 13,C 3) 20.7644 -0.000008 -0.0018 20.7626 5. B(C 13,C 6) 22.1591 0.000110 -0.0210 22.1381 6. B(C 13,C 0) 13.9648 -0.000020 0.0042 13.9691 7. B(C 17,C 0) 1.2754 -0.000077 0.0001 1.2755 8. B(C 18,C 16) 1.2755 0.000079 -0.0003 1.2752 9. B(C 19,C 14) 1.2759 0.000145 0.0004 1.2763 10. B(C 20,C 13) 1.2760 0.000186 0.0004 1.2764 11. B(C 21,C 12) 1.2748 -0.000937 0.0001 1.2749 12. B(C 22,C 11) 1.2747 -0.001204 0.0011 1.2758 13. B(C 23,C 10) 1.2755 0.000016 -0.0000 1.2755 14. B(C 24,C 6) 14.1281 0.000044 -0.0059 14.1222 15. B(C 24,C 3) 20.2859 -0.000140 0.0162 20.3020 16. B(C 24,C 0) 20.6250 -0.000103 0.0138 20.6388 17. B(C 24,C 13) 13.1446 -0.000019 -0.0028 13.1418 18. B(C 24,C 9) 1.2756 0.000192 -0.0001 1.2755 19. B(C 25,C 8) 1.2755 -0.000092 0.0001 1.2756 20. B(C 27,C 7) 1.2753 -0.000076 -0.0003 1.2751 21. B(C 28,C 6) 1.2760 0.000170 0.0004 1.2764 22. B(C 29,C 5) 1.2761 0.000303 0.0004 1.2765 23. B(C 30,C 4) 1.2746 -0.000903 0.0001 1.2747 24. B(C 31,C 3) 1.2747 -0.001169 0.0011 1.2758 25. B(C 32,C 2) 1.2755 0.000002 -0.0000 1.2754 26. B(C 33,C 1) 1.2757 0.000209 -0.0001 1.2756 27. B(C 34,C 33) 1.2753 -0.000177 0.0001 1.2754 28. B(C 34,C 2) 1.2756 0.000085 -0.0000 1.2756 29. B(C 35,C 17) 1.2757 0.000155 -0.0001 1.2756 30. B(C 35,C 1) 1.2753 -0.000087 0.0000 1.2754 31. B(C 36,C 18) 1.2753 -0.000125 0.0003 1.2757 32. B(C 36,C 0) 1.2756 0.000139 -0.0002 1.2754 33. B(C 37,C 16) 1.2756 0.000023 0.0003 1.2759 34. B(C 37,C 15) 1.2754 -0.000084 -0.0003 1.2751 35. B(C 38,C 19) 1.2753 -0.000175 -0.0003 1.2750 36. B(C 38,C 15) 1.2757 0.000106 0.0002 1.2759 37. B(C 39,C 14) 1.2749 -0.000463 -0.0001 1.2748 38. B(C 40,C 39) 1.2759 0.000104 0.0004 1.2763 39. B(C 40,C 20) 1.2746 -0.000909 -0.0001 1.2745 40. B(C 41,C 21) 1.2759 0.000215 0.0003 1.2762 41. B(C 41,C 13) 1.2749 -0.000612 -0.0000 1.2749 42. B(C 42,C 22) 1.2757 0.000301 -0.0005 1.2752 43. B(C 42,C 12) 1.2755 -0.000131 0.0004 1.2759 44. B(C 43,C 23) 1.2753 -0.000183 0.0003 1.2756 45. B(C 43,C 11) 1.2757 0.000098 -0.0003 1.2753 46. B(C 44,C 24) 1.2753 -0.000166 0.0001 1.2754 47. B(C 44,C 10) 1.2755 0.000110 -0.0000 1.2755 48. B(C 45,C 25) 1.2756 0.000142 -0.0001 1.2755 49. B(C 45,C 9) 1.2754 -0.000104 0.0000 1.2754 50. B(C 46,C 26) 1.2755 -0.000119 0.0003 1.2758 51. B(C 46,C 8) 1.2756 0.000154 -0.0003 1.2753 52. B(C 47,C 27) 1.2757 0.000032 0.0003 1.2760 53. B(C 47,C 26) 1.2755 0.000091 -0.0004 1.2751 54. B(C 48,C 28) 1.2752 -0.000162 -0.0003 1.2749 55. B(C 48,C 7) 1.2758 0.000117 0.0002 1.2760 56. B(C 49,C 6) 1.2749 -0.000377 -0.0001 1.2748 57. B(C 50,C 49) 1.2760 0.000205 0.0003 1.2764 58. B(C 50,C 29) 1.2745 -0.000793 -0.0001 1.2744 59. B(C 51,C 30) 1.2760 0.000279 0.0003 1.2763 60. B(C 51,C 5) 1.2748 -0.000548 -0.0000 1.2748 61. B(C 52,C 31) 1.2756 0.000333 -0.0005 1.2751 62. B(C 52,C 4) 1.2756 -0.000077 0.0004 1.2760 63. B(C 53,C 32) 1.2754 -0.000209 0.0003 1.2757 64. B(C 53,C 3) 1.2755 0.000049 -0.0003 1.2752 65. A(C 17,C 0,C 36) 173.49 -0.000281 0.08 173.57 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000000 0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.68 -0.000216 0.05 173.73 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000000 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.99 -0.000047 -0.09 173.90 70. L(C 31,C 3,C 53,C 52, 1) 173.64 -0.000412 0.02 173.66 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000000 0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.13 -0.000089 0.03 173.16 74. A(C 29,C 5,C 51) 172.62 -0.000034 0.10 172.72 75. A(C 28,C 6,C 49) 172.46 -0.000010 -0.02 172.44 76. A(C 27,C 7,C 48) 172.71 -0.000110 0.12 172.82 77. A(C 25,C 8,C 46) 173.57 -0.000189 0.05 173.62 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000000 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.99 -0.000337 0.09 174.08 80. L(C 23,C 10,C 44,C 24, 1) 174.10 -0.000017 -0.07 174.03 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000000 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.41 -0.000074 -0.01 173.40 84. L(C 21,C 12,C 42,C 41, 1) 172.91 -0.000129 0.03 172.93 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000000 0.00 180.00 86. A(C 20,C 13,C 41) 172.26 -0.000444 0.16 172.42 87. A(C 19,C 14,C 39) 173.08 0.000364 -0.14 172.93 88. A(C 37,C 15,C 38) 172.86 -0.000066 0.15 173.01 89. L(C 18,C 16,C 37,C 36, 1) 173.03 -0.000238 0.10 173.12 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000000 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000000 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.95 0.000153 -0.11 173.84 93. A(C 16,C 18,C 36) 173.53 0.000115 -0.01 173.53 94. A(C 14,C 19,C 38) 172.46 -0.000308 0.19 172.65 95. A(C 13,C 20,C 40) 172.63 -0.000062 0.01 172.63 96. A(C 12,C 21,C 41) 172.81 -0.000091 0.07 172.87 97. A(C 11,C 22,C 42) 173.46 0.000152 0.01 173.47 98. A(C 10,C 23,C 43) 173.91 0.000106 0.01 173.92 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000000 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.43 -0.000174 0.02 174.45 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000000 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 174.11 0.000169 -0.12 173.99 103. A(C 46,C 26,C 47) 173.59 0.000210 -0.08 173.51 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000000 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.23 0.000117 -0.08 173.15 106. A(C 6,C 28,C 48) 172.12 -0.000525 0.24 172.36 107. A(C 5,C 29,C 50) 172.70 0.000167 -0.00 172.70 108. A(C 4,C 30,C 51) 173.07 0.000082 0.05 173.12 109. A(C 3,C 31,C 52) 173.69 -0.000039 0.02 173.71 110. A(C 2,C 32,C 53) 173.91 -0.000040 0.01 173.91 111. L(C 1,C 33,C 34,C 2, 1) 174.12 0.000133 -0.09 174.03 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000000 0.00 180.00 113. A(C 2,C 34,C 33) 173.89 -0.000043 0.08 173.97 114. A(C 1,C 35,C 17) 173.98 0.000133 -0.04 173.95 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.73 0.000152 -0.10 173.63 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000000 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.28 0.000086 -0.03 173.25 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000000 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.98 -0.000039 -0.00 172.98 121. A(C 14,C 39,C 40) 172.69 0.000205 -0.13 172.57 122. A(C 20,C 40,C 39) 172.76 0.000196 -0.08 172.68 123. A(C 13,C 41,C 21) 172.78 -0.000060 0.03 172.81 124. A(C 12,C 42,C 22) 173.44 0.000353 -0.11 173.33 125. A(C 11,C 43,C 23) 174.02 0.000351 -0.09 173.93 126. A(C 10,C 44,C 24) 174.15 -0.000124 0.13 174.28 127. A(C 9,C 45,C 25) 174.21 0.000077 -0.03 174.18 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 -0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.81 0.000244 -0.14 173.67 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000000 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.04 -0.000171 0.03 173.07 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.71 -0.000155 -0.00 172.71 134. A(C 6,C 49,C 50) 172.43 0.000091 -0.05 172.37 135. A(C 29,C 50,C 49) 172.63 0.000248 -0.05 172.58 136. A(C 5,C 51,C 30) 173.02 0.000215 0.00 173.03 137. A(C 4,C 52,C 31) 173.67 0.000281 -0.10 173.57 138. A(C 3,C 53,C 32) 174.14 0.000129 -0.08 174.06 139. D(C 18,C 16,C 15,C 38) 0.00 0.000000 -0.00 -0.00 140. D(C 16,C 18,C 0,C 17) 0.00 0.000000 -0.00 -0.00 141. D(C 14,C 19,C 15,C 37) 0.00 0.000000 -0.00 -0.00 142. D(C 38,C 19,C 14,C 39) 0.00 0.000000 -0.00 -0.00 143. D(C 40,C 20,C 13,C 41) 0.00 -0.000000 0.00 0.00 144. D(C 47,C 26,C 8,C 25) 0.00 0.000000 -0.00 -0.00 145. D(C 7,C 27,C 26,C 46) 0.00 0.000000 -0.00 -0.00 146. D(C 6,C 28,C 7,C 27) 0.00 0.000000 -0.00 -0.00 147. D(C 48,C 28,C 6,C 49) 0.00 0.000000 -0.00 -0.00 148. D(C 50,C 29,C 5,C 51) 0.00 -0.000000 0.00 0.00 149. D(C 33,C 34,C 32,C 53) -0.00 -0.000000 0.00 0.00 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000000 0.00 0.00 151. D(C 17,C 35,C 33,C 34) -0.00 0.000000 0.00 0.00 152. D(C 1,C 35,C 0,C 36) 0.00 0.000000 -0.00 -0.00 153. D(C 15,C 37,C 18,C 36) 0.00 0.000000 -0.00 -0.00 154. D(C 40,C 39,C 14,C 19) 0.00 0.000000 -0.00 -0.00 155. D(C 20,C 40,C 39,C 14) 0.00 0.000000 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) -0.00 -0.000000 0.00 0.00 158. D(C 21,C 41,C 13,C 20) -0.00 -0.000000 0.00 0.00 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000000 0.00 0.00 160. D(C 22,C 42,C 21,C 41) -0.00 -0.000000 0.00 0.00 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000000 0.00 0.00 162. D(C 23,C 43,C 22,C 42) -0.00 -0.000000 0.00 0.00 163. D(C 24,C 44,C 23,C 43) -0.00 -0.000000 0.00 0.00 164. D(C 10,C 44,C 9,C 45) -0.00 -0.000000 0.00 0.00 165. D(C 25,C 45,C 24,C 44) 0.00 0.000000 0.00 0.00 166. D(C 9,C 45,C 8,C 46) 0.00 0.000000 -0.00 -0.00 167. D(C 26,C 47,C 7,C 48) 0.00 0.000000 -0.00 -0.00 168. D(C 50,C 49,C 6,C 28) 0.00 0.000000 -0.00 -0.00 169. D(C 49,C 50,C 29,C 5) 0.00 0.000000 0.00 0.00 170. D(C 29,C 50,C 49,C 6) 0.00 0.000000 -0.00 -0.00 171. D(C 5,C 51,C 30,C 4) -0.00 -0.000000 0.00 0.00 172. D(C 30,C 51,C 5,C 29) -0.00 -0.000000 0.00 0.00 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000000 0.00 0.00 174. D(C 31,C 52,C 30,C 51) -0.00 -0.000000 0.00 0.00 175. D(C 3,C 53,C 32,C 2) -0.00 -0.000000 0.00 0.00 176. D(C 32,C 53,C 31,C 52) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.274 %) Internal coordinates : 0.000 s ( 0.639 %) B/P matrices and projection : 0.005 s (49.621 %) Hessian update/contruction : 0.001 s ( 5.571 %) Making the step : 0.003 s (24.066 %) Converting the step to Cartesian: 0.000 s ( 3.151 %) Storing new data : 0.000 s ( 0.356 %) Checking convergence : 0.000 s ( 1.096 %) Final printing : 0.002 s (15.225 %) Total time : 0.011 s Time for energy+gradient : 122.453 s Time for complete geometry iter : 135.759 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.518424 10.734721 -0.000026 C 3.236958 10.080251 -0.000035 C 6.595862 8.276398 -0.000028 C 9.225576 5.516274 -0.000006 C 10.833296 2.060813 0.000019 C 11.153107 -1.732889 0.000034 C 9.385712 -6.461699 0.000029 C 6.609623 -9.064947 0.000009 C 0.534727 -10.701461 -0.000027 C -3.216244 -10.016959 -0.000036 C -6.591655 -8.240961 -0.000028 C -9.265090 -5.523455 -0.000006 C -10.891856 -2.078230 0.000019 C -11.186386 1.716447 0.000034 C -9.347444 6.419104 0.000029 C -6.574705 9.027889 0.000009 C -4.281088 10.134390 -0.000006 C 0.754365 10.651022 -0.000031 C -3.052308 10.475247 -0.000013 C -8.535575 7.403834 0.000023 C -10.957799 2.972204 0.000035 C -11.147905 -0.829337 0.000025 C -9.938331 -4.439802 0.000002 C -7.577432 -7.431545 -0.000022 C -4.397734 -9.536221 -0.000035 C -0.737118 -10.603661 -0.000032 C 3.071685 -10.472884 -0.000014 C 5.489872 -9.674850 0.000001 C 8.577003 -7.449225 0.000024 C 10.944583 -2.992194 0.000035 C 11.092418 0.812692 0.000025 C 9.888132 4.425990 0.000003 C 7.567931 7.450674 -0.000021 C 4.417636 9.597279 -0.000035 C 5.541447 8.994229 -0.000032 C 2.010846 10.431265 -0.000034 C -1.792436 10.675472 -0.000020 C -5.460854 9.648592 0.000002 C -7.605350 8.275736 0.000016 C -10.031212 5.343177 0.000033 C -10.570644 4.186504 0.000035 C -11.247140 0.443024 0.000030 C -10.483756 -3.287130 0.000011 C -8.471982 -6.522152 -0.000014 C -5.527052 -8.943447 -0.000032 C -1.991618 -10.373331 -0.000034 C 1.809311 -10.657373 -0.000021 C 4.304518 -10.147159 -0.000006 C 7.645203 -8.319389 0.000017 C 10.056598 -5.377729 0.000033 C 10.578284 -4.212858 0.000035 C 11.200345 -0.459009 0.000030 C 10.426973 3.270361 0.000011 C 8.447128 6.526311 -0.000014 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.979680 20.285682 -0.000050 1 C 6.0000 0 12.011 6.116964 19.048913 -0.000067 2 C 6.0000 0 12.011 12.464372 15.640126 -0.000052 3 C 6.0000 0 12.011 17.433813 10.424246 -0.000011 4 C 6.0000 0 12.011 20.471962 3.894372 0.000035 5 C 6.0000 0 12.011 21.076317 -3.274687 0.000063 6 C 6.0000 0 12.011 17.736426 -12.210841 0.000055 7 C 6.0000 0 12.011 12.490377 -17.130268 0.000017 8 C 6.0000 0 12.011 1.010488 -20.222831 -0.000050 9 C 6.0000 0 12.011 -6.077820 -18.929309 -0.000067 10 C 6.0000 0 12.011 -12.456423 -15.573160 -0.000053 11 C 6.0000 0 12.011 -17.508484 -10.437818 -0.000011 12 C 6.0000 0 12.011 -20.582626 -3.927286 0.000035 13 C 6.0000 0 12.011 -21.139206 3.243614 0.000064 14 C 6.0000 0 12.011 -17.664108 12.130349 0.000055 15 C 6.0000 0 12.011 -12.424392 17.060239 0.000017 16 C 6.0000 0 12.011 -8.090084 19.151223 -0.000012 17 C 6.0000 0 12.011 1.425543 20.127515 -0.000059 18 C 6.0000 0 12.011 -5.768027 19.795348 -0.000025 19 C 6.0000 0 12.011 -16.129900 13.991218 0.000044 20 C 6.0000 0 12.011 -20.707239 5.616651 0.000067 21 C 6.0000 0 12.011 -21.066487 -1.567220 0.000048 22 C 6.0000 0 12.011 -18.780724 -8.390010 0.000004 23 C 6.0000 0 12.011 -14.319272 -14.043584 -0.000041 24 C 6.0000 0 12.011 -8.310513 -18.020846 -0.000066 25 C 6.0000 0 12.011 -1.392951 -20.038015 -0.000060 26 C 6.0000 0 12.011 5.804642 -19.790883 -0.000026 27 C 6.0000 0 12.011 10.374355 -18.282816 0.000003 28 C 6.0000 0 12.011 16.208187 -14.076995 0.000045 29 C 6.0000 0 12.011 20.682265 -5.654427 0.000066 30 C 6.0000 0 12.011 20.961631 1.535765 0.000047 31 C 6.0000 0 12.011 18.685862 8.363909 0.000005 32 C 6.0000 0 12.011 14.301318 14.079733 -0.000040 33 C 6.0000 0 12.011 8.348122 18.136228 -0.000065 34 C 6.0000 0 12.011 10.471818 16.996629 -0.000060 35 C 6.0000 0 12.011 3.799948 19.712233 -0.000065 36 C 6.0000 0 12.011 -3.387213 20.173718 -0.000038 37 C 6.0000 0 12.011 -10.319518 18.233197 0.000003 38 C 6.0000 0 12.011 -14.372028 15.638875 0.000031 39 C 6.0000 0 12.011 -18.956244 10.097142 0.000062 40 C 6.0000 0 12.011 -19.975622 7.911346 0.000066 41 C 6.0000 0 12.011 -21.254015 0.837193 0.000058 42 C 6.0000 0 12.011 -19.811427 -6.211776 0.000020 43 C 6.0000 0 12.011 -16.009726 -12.325080 -0.000027 44 C 6.0000 0 12.011 -10.444616 -16.900665 -0.000061 45 C 6.0000 0 12.011 -3.763612 -19.602754 -0.000065 46 C 6.0000 0 12.011 3.419103 -20.139517 -0.000039 47 C 6.0000 0 12.011 8.134361 -19.175352 -0.000012 48 C 6.0000 0 12.011 14.447339 -15.721367 0.000031 49 C 6.0000 0 12.011 19.004216 -10.162436 0.000062 50 C 6.0000 0 12.011 19.990060 -7.961149 0.000066 51 C 6.0000 0 12.011 21.165584 -0.867400 0.000057 52 C 6.0000 0 12.011 19.704123 6.180087 0.000020 53 C 6.0000 0 12.011 15.962759 12.332941 -0.000026 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.811984605741 0.00000000 0.00000000 C 2 1 0 3.812626043732 161.64853445 0.00000000 C 3 2 1 3.812307229139 161.85137774 0.00000000 C 4 3 2 3.811164034474 161.33713420 0.00000000 C 5 4 3 3.807158462598 159.86756712 0.00000000 C 6 5 4 5.048298841897 154.68807881 0.00000000 C 7 6 5 3.805729132019 153.65293841 0.00000000 C 8 7 6 6.291465588359 151.91728767 0.00000000 C 9 8 7 3.812915514601 154.58110363 0.00000000 C 10 9 8 3.814127911774 162.59048735 0.00000000 C 11 10 9 3.812098480840 162.28304997 0.00000000 C 12 11 10 3.809979601192 160.74412025 0.00000000 C 13 12 11 3.806089964340 159.16246222 0.00000000 C 14 13 12 5.049425459959 154.20415277 0.00000000 C 15 14 13 3.807077479973 154.61261128 0.00000000 C 16 15 14 2.546570846011 162.49891904 0.00000000 C 1 2 3 1.275538222375 6.12359181 180.00000362 C 17 16 15 1.275179300531 169.74982936 0.00000000 C 15 14 13 1.276253001161 161.85349199 0.00000000 C 14 13 12 1.276392349273 165.24513536 0.00000000 C 13 12 11 1.274870421500 166.31049729 0.00000000 C 12 11 10 1.275757725153 167.31980788 0.00000000 C 11 10 9 1.275504317315 168.36217743 0.00000000 C 10 9 8 1.275550023598 168.20094594 0.00000000 C 9 8 7 1.275599790848 160.52583685 0.00000000 C 9 8 7 2.547233971511 9.92858510 179.99985688 C 8 7 6 1.275077557325 165.41641609 0.00000000 C 7 6 5 1.276408370671 161.17835408 0.00000000 C 6 5 4 1.276451921630 165.77924999 0.00000000 C 5 4 3 1.274735229647 166.77744122 0.00000000 C 4 3 2 1.275812841069 167.67271089 0.00000000 C 3 2 1 1.275437307276 167.89118390 0.00000000 C 2 1 18 1.275641934222 167.63826328 179.99999648 C 34 2 18 1.275390418828 174.02917445 0.00000000 C 2 1 18 1.275367332888 6.08951867 0.00000000 C 1 2 3 1.275388602706 167.45139947 0.00000000 C 16 15 14 1.275122090939 165.87415252 0.00000000 C 20 15 14 1.274964289256 172.65049998 0.00000000 C 15 14 13 1.274817264153 11.07895392 179.99999658 C 21 14 22 1.274525280024 172.63283689 0.00000000 C 14 13 12 1.274871759263 7.16967372 180.00013616 C 23 12 24 1.275201875652 173.47127317 0.00000000 C 12 11 10 1.275309881319 6.07698971 180.00017661 C 25 10 26 1.275438003486 174.44618956 0.00000000 C 10 9 8 1.275425252885 5.88331679 179.99967105 C 9 8 7 1.275346459117 13.09588694 179.99985100 C 27 9 47 1.275137585417 170.34856002 180.00000000 C 29 7 6 1.274926497998 172.35586625 0.00000000 C 7 6 5 1.274785288508 11.26076471 180.00000148 C 30 6 31 1.274439989913 172.69852684 0.00000000 C 6 5 4 1.274756489271 6.94233163 180.00012748 C 32 4 33 1.275079333128 173.71178926 0.00000000 C 4 3 2 1.275208671683 5.99209646 180.00018772 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.203606931575 0.00000000 0.00000000 C 2 1 0 7.204819073710 161.64853445 0.00000000 C 3 2 1 7.204216601442 161.85137774 0.00000000 C 4 3 2 7.202056276605 161.33713420 0.00000000 C 5 4 3 7.194486842751 159.86756712 0.00000000 C 6 5 4 9.539902253377 154.68807881 0.00000000 C 7 6 5 7.191785799402 153.65293841 0.00000000 C 8 7 6 11.889146942988 151.91728767 0.00000000 C 9 8 7 7.205366094375 154.58110363 0.00000000 C 10 9 8 7.207657192997 162.59048735 0.00000000 C 11 10 9 7.203822124325 162.28304997 0.00000000 C 12 11 10 7.199818022080 160.74412025 0.00000000 C 13 12 11 7.192467673669 159.16246222 0.00000000 C 14 13 12 9.542031252973 154.20415277 0.00000000 C 15 14 13 7.194333807768 154.61261128 0.00000000 C 16 15 14 4.812321479588 162.49891904 0.00000000 C 1 2 3 2.410417913638 6.12359181 180.00000362 C 17 16 15 2.409739649649 169.74982936 0.00000000 C 15 14 13 2.411768649788 161.85349199 0.00000000 C 14 13 12 2.412031979558 165.24513536 0.00000000 C 13 12 11 2.409155952872 166.31049729 0.00000000 C 12 11 10 2.410832713773 167.31980788 0.00000000 C 11 10 9 2.410353842360 168.36217743 0.00000000 C 10 9 8 2.410440214716 168.20094594 0.00000000 C 9 8 7 2.410534261190 160.52583685 0.00000000 C 9 8 7 4.813574605176 9.92858510 179.99985688 C 8 7 6 2.409547382854 165.41641609 0.00000000 C 7 6 5 2.412062255613 161.17835408 0.00000000 C 6 5 4 2.412144554998 165.77924999 0.00000000 C 5 4 3 2.408900477295 166.77744122 0.00000000 C 4 3 2 2.410936867761 167.67271089 0.00000000 C 3 2 1 2.410227211738 167.89118390 0.00000000 C 2 1 18 2.410613900624 167.63826328 179.99999648 C 34 2 18 2.410138605413 174.02917445 0.00000000 C 2 1 18 2.410094979307 6.08951867 0.00000000 C 1 2 3 2.410135173440 167.45139947 0.00000000 C 16 15 14 2.409631539188 165.87415252 0.00000000 C 20 15 14 2.409333337224 172.65049998 0.00000000 C 15 14 13 2.409055500044 11.07895392 179.99999658 C 21 14 22 2.408503730004 172.63283689 0.00000000 C 14 13 12 2.409158480877 7.16967372 180.00013616 C 23 12 24 2.409782310445 173.47127317 0.00000000 C 12 11 10 2.409986411577 6.07698971 180.00017661 C 25 10 26 2.410228527384 174.44618956 0.00000000 C 10 9 8 2.410204432239 5.88331679 179.99967105 C 9 8 7 2.410055533597 13.09588694 179.99985100 C 27 9 47 2.409660819509 170.34856002 180.00000000 C 29 7 6 2.409261922095 172.35586625 0.00000000 C 7 6 5 2.408995074831 11.26076471 180.00000148 C 30 6 31 2.408342555052 172.69852684 0.00000000 C 6 5 4 2.408940652161 6.94233163 180.00012748 C 32 4 33 2.409550738636 173.71178926 0.00000000 C 4 3 2 2.409795153082 5.99209646 180.00018772 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29142 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71653 la=0 lb=0: 8324 shell pairs la=1 lb=0: 11554 shell pairs la=1 lb=1: 4064 shell pairs la=2 lb=0: 2826 shell pairs la=2 lb=1: 2104 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.20 MB left = 7453.80 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.730274447512 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.452e-10 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.961e-06 Time for construction of square roots ... 0.153 sec Total time needed ... 0.312 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327364 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 11.7 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8256580968213711 0.00e+00 1.89e-04 5.45e-04 4.22e-03 0.700 1.6 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - 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 -2055.8257555130089713 -9.74e-05 5.44e-04 1.57e-03 2.98e-03 2.5 *** Restarting incremental Fock matrix formation *** 3 -2055.8259886161445138 -2.33e-04 1.12e-04 4.52e-04 5.12e-05 1.1 4 -2055.8259883304467621 2.86e-07 4.32e-05 1.29e-04 9.09e-05 1.1 5 -2055.8259890687008919 -7.38e-07 5.25e-05 2.75e-04 4.01e-05 1.1 6 -2055.8259889938058222 7.49e-08 1.84e-05 1.26e-04 3.17e-05 1.2 7 -2055.8259892580267660 -2.64e-07 2.18e-05 8.82e-05 1.23e-05 1.3 8 -2055.8259892074888739 5.05e-08 9.77e-06 4.16e-05 2.54e-05 1.4 9 -2055.8259892778191897 -7.03e-08 9.14e-06 3.63e-05 2.92e-06 1.4 10 -2055.8259892726341604 5.19e-09 3.82e-06 2.01e-05 5.33e-06 2.0 11 -2055.8259892805122035 -7.88e-09 4.13e-06 1.58e-05 1.91e-06 1.5 12 -2055.8259892789387777 1.57e-09 1.96e-06 8.15e-06 3.79e-06 1.6 13 -2055.8259892809878693 -2.05e-09 2.00e-06 6.65e-06 6.48e-07 3.5 14 -2055.8259892807841425 2.04e-10 1.01e-06 3.78e-06 1.07e-06 1.7 15 -2055.8259892810833662 -2.99e-10 7.71e-07 2.59e-06 2.63e-07 6.8 16 -2055.8259892810715428 1.18e-11 4.26e-07 1.63e-06 5.79e-07 1.8 17 -2055.8259892811088321 -3.73e-11 3.44e-07 1.05e-06 1.39e-07 2.0 18 -2055.8259892811006466 8.19e-12 2.14e-07 6.68e-07 1.87e-07 1.9 19 -2055.8259892811179270 -1.73e-11 1.13e-07 4.14e-07 4.58e-08 1.9 20 -2055.8259892811133795 4.55e-12 7.04e-08 2.82e-07 8.49e-08 2.1 21 -2055.8259892811161080 -2.73e-12 5.07e-08 1.05e-07 1.31e-08 2.1 22 -2055.8259892811224745 -6.37e-12 2.58e-08 5.21e-08 3.44e-08 2.7 *** Restarting incremental Fock matrix formation *** 23 -2055.8259892811206555 1.82e-12 2.19e-08 4.65e-08 8.30e-09 4.5 24 -2055.8259892811106511 1.00e-11 1.36e-08 2.64e-08 1.27e-08 2.3 25 -2055.8259892811188365 -8.19e-12 3.66e-09 7.30e-09 1.36e-09 2.3 26 -2055.8259892811170175 1.82e-12 1.47e-09 2.82e-09 1.61e-09 2.6 27 -2055.8259892811215650 -4.55e-12 4.49e-09 7.32e-09 2.10e-09 2.8 28 -2055.8259892811133795 8.19e-12 3.37e-09 6.80e-09 3.59e-09 2.4 29 -2055.8259892811115606 1.82e-12 0.00e+00 0.00e+00 9.97e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 30 -2055.8259892811115606 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.3 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82598928111156 Eh -55941.86920 eV Components: Nuclear Repulsion : 3317.73027444751233 Eh 90280.03052 eV Electronic Energy : -5373.55626372862389 Eh -146221.89971 eV One Electron Energy: -9353.72232052041909 Eh -254527.72428 eV Two Electron Energy: 3980.16605679179520 Eh 108305.82457 eV Virial components: Potential Energy : -4103.16370444612221 Eh -111652.76071 eV Kinetic Energy : 2047.33771516501088 Eh 55710.89152 eV Virial Ratio : 2.00414600583637 DFT components: N(Alpha) : 161.999999507257 electrons N(Beta) : 161.999999507257 electrons N(Total) : 323.999999014514 electrons E(X) : -280.288074375630 Eh E(C) : -10.570963565768 Eh E(XC) : -290.859037941398 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.9820e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9668e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 15 sec Finished LeanSCF after 76.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020640768 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811635 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843818414801 ------------------------- -------------------- ************************************************************ * 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 : 0.000000177 0.000021163 -0.000000000 2 C : 0.000006706 0.000019313 -0.000000000 3 C : 0.000012247 0.000016084 -0.000000000 4 C : 0.000017192 0.000011765 -0.000000000 5 C : 0.000021702 0.000005835 0.000000000 6 C : 0.000024001 -0.000002433 0.000000000 7 C : 0.000020551 -0.000014683 0.000000000 8 C : 0.000012773 -0.000020282 0.000000000 9 C : -0.000000415 -0.000020863 -0.000000000 10 C : -0.000006374 -0.000018326 -0.000000000 11 C : -0.000011715 -0.000015888 -0.000000000 12 C : -0.000017586 -0.000012354 -0.000000000 13 C : -0.000022521 -0.000006051 0.000000000 14 C : -0.000024541 0.000002824 0.000000000 15 C : -0.000019615 0.000014236 0.000000000 16 C : -0.000012597 0.000019615 0.000000000 17 C : -0.000007325 0.000021255 -0.000000000 18 C : 0.000002447 0.000020650 -0.000000000 19 C : -0.000004707 0.000021436 -0.000000000 20 C : -0.000017543 0.000016480 0.000000000 21 C : -0.000024000 0.000005976 0.000000000 22 C : -0.000023632 -0.000003339 0.000000000 23 C : -0.000019350 -0.000010538 0.000000000 24 C : -0.000013649 -0.000014949 -0.000000000 25 C : -0.000008060 -0.000017386 -0.000000000 26 C : -0.000002574 -0.000020069 -0.000000000 27 C : 0.000004459 -0.000021541 -0.000000000 28 C : 0.000009894 -0.000021085 0.000000000 29 C : 0.000018304 -0.000017142 0.000000000 30 C : 0.000023918 -0.000005541 0.000000000 31 C : 0.000022797 0.000003327 0.000000000 32 C : 0.000018740 0.000010005 0.000000000 33 C : 0.000013927 0.000014748 -0.000000000 34 C : 0.000008614 0.000018323 -0.000000000 35 C : 0.000010492 0.000017263 -0.000000000 36 C : 0.000004614 0.000020018 -0.000000000 37 C : -0.000002200 0.000021396 -0.000000000 38 C : -0.000009938 0.000020592 0.000000000 39 C : -0.000015131 0.000018208 0.000000000 40 C : -0.000021512 0.000011783 0.000000000 41 C : -0.000022962 0.000008988 0.000000000 42 C : -0.000024309 -0.000000331 0.000000000 43 C : -0.000021002 -0.000008444 0.000000000 44 C : -0.000015584 -0.000013737 -0.000000000 45 C : -0.000009858 -0.000016633 -0.000000000 46 C : -0.000004551 -0.000019177 -0.000000000 47 C : 0.000001936 -0.000021295 -0.000000000 48 C : 0.000007145 -0.000021552 -0.000000000 49 C : 0.000015605 -0.000018966 0.000000000 50 C : 0.000022294 -0.000011825 0.000000000 51 C : 0.000023375 -0.000008708 0.000000000 52 C : 0.000023559 0.000000541 0.000000000 53 C : 0.000020265 0.000008048 0.000000000 54 C : 0.000015518 0.000013262 -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 ... 0.0001644241 RMS gradient ... 0.0000129184 MAX gradient ... 0.0000245406 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000062122 0.000139367 -0.000000004 2 C : -0.000098462 0.000246632 -0.000000004 3 C : -0.000022168 0.000130983 -0.000000015 4 C : 0.000058090 0.000164995 0.000000019 5 C : 0.000324634 -0.000581773 0.000000026 6 C : 0.000211553 0.000924495 0.000000000 7 C : 0.000535790 0.000737702 0.000000012 8 C : -0.000332272 -0.000206887 -0.000000005 9 C : 0.000011260 -0.000191660 -0.000000005 10 C : 0.000125534 -0.000208235 -0.000000003 11 C : 0.000009984 -0.000142198 -0.000000015 12 C : -0.000103809 -0.000244047 0.000000019 13 C : -0.000309993 0.000561220 0.000000028 14 C : -0.000379691 -0.000876150 0.000000004 15 C : -0.000327030 -0.000818379 0.000000007 16 C : 0.000331836 0.000201977 -0.000000005 17 C : 0.000266195 0.000298198 -0.000000011 18 C : -0.000111937 -0.000076811 -0.000000017 19 C : -0.000229463 -0.000164170 0.000000002 20 C : 0.000395545 0.000710727 0.000000011 21 C : 0.000376136 0.001259072 -0.000000000 22 C : 0.000161812 -0.000922690 -0.000000004 23 C : -0.000019651 0.000169236 -0.000000000 24 C : -0.000031964 0.000009241 0.000000008 25 C : -0.000019021 0.000253639 0.000000006 26 C : 0.000118570 0.000073599 -0.000000017 27 C : 0.000227550 0.000165583 0.000000003 28 C : 0.000312351 0.000275406 0.000000011 29 C : -0.000423278 -0.000711096 0.000000013 30 C : -0.000338231 -0.001260279 0.000000000 31 C : -0.000179582 0.000938090 -0.000000005 32 C : 0.000018652 -0.000190703 0.000000000 33 C : 0.000035801 -0.000001244 0.000000009 34 C : 0.000051175 -0.000152640 0.000000004 35 C : -0.000028444 -0.000035398 -0.000000002 36 C : 0.000138342 -0.000151178 -0.000000001 37 C : 0.000150576 -0.000077147 0.000000023 38 C : -0.000315433 -0.000268122 0.000000011 39 C : -0.000362036 -0.000369993 -0.000000017 40 C : 0.000246999 0.000738712 0.000000000 41 C : -0.000321691 -0.001091369 0.000000000 42 C : 0.000107133 0.000845398 0.000000002 43 C : 0.000231756 -0.000163268 -0.000000024 44 C : 0.000052319 0.000240402 -0.000000016 45 C : 0.000049483 0.000072515 -0.000000001 46 C : -0.000148250 0.000138372 -0.000000001 47 C : -0.000149899 0.000079341 0.000000021 48 C : -0.000271192 -0.000298777 -0.000000013 49 C : 0.000363932 0.000369724 -0.000000019 50 C : -0.000271012 -0.000717674 -0.000000000 51 C : 0.000319725 0.001095006 0.000000000 52 C : -0.000077557 -0.000838470 0.000000001 53 C : -0.000234284 0.000176299 -0.000000022 54 C : -0.000064261 -0.000255574 -0.000000013 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000107 0.0000000062 -0.0002710980 Norm of the Cartesian gradient ... 0.0043249737 RMS gradient ... 0.0003398020 MAX gradient ... 0.0012602788 ------- TIMINGS ------- Total SCF gradient time .... 1.280 sec Densities .... 0.030 sec ( 2.4%) One electron gradient .... 0.077 sec ( 6.0%) RI-J Coulomb gradient .... 0.380 sec ( 29.7%) XC gradient .... 0.674 sec ( 52.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843818415 Eh Current gradient norm .... 0.004324974 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 .... 0.997409614 Lowest eigenvalues of augmented Hessian: -0.000022465 0.002638265 0.009999997 0.009999999 0.009999999 Length of the computed step .... 0.072117770 The final length of the internal step .... 0.072117770 Converting the step to Cartesian space: Initial RMS(Int)= 0.0054360815 Transforming coordinates: Iter 0: RMS(Cart)= 0.0117711278 RMS(Int)= 0.0054359609 done Storing new coordinates .... done The predicted energy change is .... -0.000011291 Previously predicted energy change .... -0.000015880 Actually observed energy change .... -0.000022255 Ratio of predicted to observed change .... 1.401429698 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000222552 0.0000050000 NO RMS gradient 0.0001743077 0.0001000000 NO MAX gradient 0.0007721134 0.0003000000 NO RMS step 0.0054360815 0.0020000000 NO MAX step 0.0454660971 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0241 Max(Angles) 0.21 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0534 0.000022 -0.0037 11.0497 2. B(C 6,C 0) 19.8446 0.000043 -0.0091 19.8355 3. B(C 6,C 3) 11.9790 -0.000039 0.0043 11.9833 4. B(C 13,C 3) 20.7626 0.000009 -0.0023 20.7604 5. B(C 13,C 6) 22.1381 0.000122 -0.0241 22.1140 6. B(C 13,C 0) 13.9691 -0.000016 0.0045 13.9735 7. B(C 17,C 0) 1.2755 -0.000052 0.0001 1.2757 8. B(C 18,C 16) 1.2752 -0.000162 -0.0001 1.2751 9. B(C 19,C 14) 1.2763 0.000450 -0.0000 1.2762 10. B(C 20,C 13) 1.2764 0.000538 -0.0001 1.2763 11. B(C 21,C 12) 1.2749 -0.000513 0.0004 1.2752 12. B(C 22,C 11) 1.2758 0.000031 0.0007 1.2765 13. B(C 23,C 10) 1.2755 0.000067 -0.0000 1.2755 14. B(C 24,C 6) 14.1222 0.000027 -0.0056 14.1166 15. B(C 24,C 3) 20.3020 -0.000120 0.0197 20.3217 16. B(C 24,C 0) 20.6388 -0.000096 0.0169 20.6557 17. B(C 24,C 13) 13.1419 0.000000 -0.0025 13.1393 18. B(C 24,C 9) 1.2756 0.000081 -0.0001 1.2754 19. B(C 25,C 8) 1.2756 -0.000037 0.0001 1.2757 20. B(C 27,C 7) 1.2751 -0.000212 -0.0000 1.2750 21. B(C 28,C 6) 1.2764 0.000467 -0.0001 1.2763 22. B(C 29,C 5) 1.2765 0.000548 -0.0001 1.2763 23. B(C 30,C 4) 1.2747 -0.000516 0.0004 1.2751 24. B(C 31,C 3) 1.2758 0.000055 0.0007 1.2765 25. B(C 32,C 2) 1.2754 0.000049 -0.0000 1.2754 26. B(C 33,C 1) 1.2756 0.000057 -0.0001 1.2755 27. B(C 34,C 33) 1.2754 -0.000050 0.0001 1.2755 28. B(C 34,C 2) 1.2756 -0.000048 -0.0000 1.2756 29. B(C 35,C 17) 1.2756 0.000056 -0.0001 1.2755 30. B(C 35,C 1) 1.2754 -0.000117 0.0001 1.2755 31. B(C 36,C 18) 1.2757 0.000103 0.0002 1.2758 32. B(C 36,C 0) 1.2754 -0.000045 -0.0001 1.2753 33. B(C 37,C 16) 1.2759 0.000186 0.0001 1.2759 34. B(C 37,C 15) 1.2751 -0.000210 -0.0000 1.2751 35. B(C 38,C 19) 1.2750 -0.000344 0.0000 1.2750 36. B(C 38,C 15) 1.2759 0.000177 0.0000 1.2759 37. B(C 39,C 14) 1.2748 -0.000403 0.0002 1.2751 38. B(C 40,C 39) 1.2763 0.000362 -0.0001 1.2762 39. B(C 40,C 20) 1.2745 -0.000772 0.0004 1.2749 40. B(C 41,C 21) 1.2762 0.000431 -0.0001 1.2761 41. B(C 41,C 13) 1.2749 -0.000418 0.0003 1.2752 42. B(C 42,C 22) 1.2752 -0.000119 -0.0002 1.2750 43. B(C 42,C 12) 1.2759 0.000114 0.0001 1.2761 44. B(C 43,C 23) 1.2756 0.000043 0.0002 1.2758 45. B(C 43,C 11) 1.2753 -0.000106 -0.0002 1.2752 46. B(C 44,C 24) 1.2754 -0.000030 0.0001 1.2755 47. B(C 44,C 10) 1.2755 -0.000025 -0.0000 1.2755 48. B(C 45,C 25) 1.2755 0.000077 -0.0001 1.2754 49. B(C 45,C 9) 1.2754 -0.000104 0.0001 1.2755 50. B(C 46,C 26) 1.2758 0.000096 0.0002 1.2759 51. B(C 46,C 8) 1.2753 -0.000052 -0.0001 1.2752 52. B(C 47,C 27) 1.2760 0.000185 0.0001 1.2761 53. B(C 47,C 26) 1.2751 -0.000166 -0.0001 1.2750 54. B(C 48,C 28) 1.2749 -0.000345 0.0000 1.2749 55. B(C 48,C 7) 1.2760 0.000178 -0.0000 1.2760 56. B(C 49,C 6) 1.2748 -0.000380 0.0002 1.2750 57. B(C 50,C 49) 1.2764 0.000382 -0.0001 1.2763 58. B(C 50,C 29) 1.2744 -0.000755 0.0004 1.2748 59. B(C 51,C 30) 1.2763 0.000446 -0.0001 1.2762 60. B(C 51,C 5) 1.2748 -0.000393 0.0003 1.2751 61. B(C 52,C 31) 1.2751 -0.000114 -0.0002 1.2748 62. B(C 52,C 4) 1.2760 0.000134 0.0001 1.2761 63. B(C 53,C 32) 1.2757 0.000027 0.0002 1.2759 64. B(C 53,C 3) 1.2752 -0.000131 -0.0001 1.2751 65. A(C 17,C 0,C 36) 173.57 -0.000170 0.09 173.66 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.73 -0.000153 0.05 173.78 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000000 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.90 -0.000080 -0.07 173.83 70. L(C 31,C 3,C 53,C 52, 1) 173.66 -0.000236 0.03 173.69 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000000 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.16 -0.000141 0.04 173.20 74. A(C 29,C 5,C 51) 172.72 -0.000050 0.09 172.81 75. A(C 28,C 6,C 49) 172.44 0.000066 -0.02 172.42 76. A(C 27,C 7,C 48) 172.82 0.000027 0.09 172.91 77. A(C 25,C 8,C 46) 173.62 -0.000158 0.05 173.67 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000000 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.08 -0.000157 0.08 174.16 80. L(C 23,C 10,C 44,C 24, 1) 174.03 -0.000083 -0.05 173.98 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000000 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000000 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.40 -0.000157 0.01 173.40 84. L(C 21,C 12,C 42,C 41, 1) 172.93 -0.000141 0.04 172.97 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 172.41 -0.000141 0.14 172.55 87. A(C 19,C 14,C 39) 172.93 0.000157 -0.12 172.81 88. A(C 37,C 15,C 38) 173.01 0.000037 0.11 173.12 89. L(C 18,C 16,C 37,C 36, 1) 173.12 -0.000157 0.09 173.22 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000000 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.84 0.000071 -0.09 173.75 93. A(C 16,C 18,C 36) 173.53 0.000090 -0.01 173.51 94. A(C 14,C 19,C 38) 172.65 -0.000156 0.17 172.82 95. A(C 13,C 20,C 40) 172.63 0.000017 0.01 172.64 96. A(C 12,C 21,C 41) 172.87 -0.000001 0.05 172.93 97. A(C 11,C 22,C 42) 173.47 0.000067 0.00 173.47 98. A(C 10,C 23,C 43) 173.92 0.000035 0.00 173.92 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000000 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.45 -0.000010 -0.00 174.44 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000000 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.99 0.000068 -0.11 173.89 103. A(C 46,C 26,C 47) 173.51 0.000109 -0.07 173.44 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000000 0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.15 0.000081 -0.08 173.07 106. A(C 6,C 28,C 48) 172.36 -0.000184 0.21 172.56 107. A(C 5,C 29,C 50) 172.70 0.000048 0.00 172.70 108. A(C 4,C 30,C 51) 173.12 0.000032 0.04 173.16 109. A(C 3,C 31,C 52) 173.71 0.000032 0.01 173.72 110. A(C 2,C 32,C 53) 173.91 0.000005 -0.00 173.91 111. L(C 1,C 33,C 34,C 2, 1) 174.03 0.000091 -0.09 173.94 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000000 -0.00 180.00 113. A(C 2,C 34,C 33) 173.97 0.000053 0.05 174.02 114. A(C 1,C 35,C 17) 173.95 0.000096 -0.04 173.90 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000000 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.63 0.000075 -0.08 173.55 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000000 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.25 0.000064 -0.03 173.22 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000000 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.98 -0.000006 -0.01 172.97 121. A(C 14,C 39,C 40) 172.57 -0.000059 -0.07 172.50 122. A(C 20,C 40,C 39) 172.68 0.000065 -0.05 172.63 123. A(C 13,C 41,C 21) 172.81 0.000075 0.01 172.82 124. A(C 12,C 42,C 22) 173.33 0.000148 -0.10 173.23 125. A(C 11,C 43,C 23) 173.93 0.000175 -0.09 173.84 126. A(C 10,C 44,C 24) 174.28 0.000056 0.08 174.36 127. A(C 9,C 45,C 25) 174.18 0.000075 -0.04 174.14 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.67 0.000090 -0.12 173.54 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000000 -0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.07 -0.000143 0.04 173.11 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.71 -0.000025 -0.01 172.70 134. A(C 6,C 49,C 50) 172.37 -0.000049 -0.01 172.36 135. A(C 29,C 50,C 49) 172.58 0.000070 -0.03 172.55 136. A(C 5,C 51,C 30) 173.03 0.000113 -0.01 173.02 137. A(C 4,C 52,C 31) 173.57 0.000131 -0.09 173.48 138. A(C 3,C 53,C 32) 174.06 0.000138 -0.09 173.97 139. D(C 18,C 16,C 15,C 38) -0.00 -0.000000 0.00 0.00 140. D(C 16,C 18,C 0,C 17) -0.00 -0.000000 0.00 0.00 141. D(C 14,C 19,C 15,C 37) -0.00 -0.000000 0.00 0.00 142. D(C 38,C 19,C 14,C 39) -0.00 -0.000000 0.00 0.00 143. D(C 40,C 20,C 13,C 41) 0.00 0.000000 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) -0.00 -0.000000 0.00 0.00 145. D(C 7,C 27,C 26,C 46) -0.00 -0.000000 0.00 0.00 146. D(C 6,C 28,C 7,C 27) -0.00 -0.000000 0.00 0.00 147. D(C 48,C 28,C 6,C 49) -0.00 -0.000000 0.00 0.00 148. D(C 50,C 29,C 5,C 51) 0.00 0.000000 -0.00 -0.00 149. D(C 33,C 34,C 32,C 53) 0.00 0.000000 -0.00 -0.00 150. D(C 2,C 34,C 1,C 35) 0.00 0.000000 -0.00 -0.00 151. D(C 17,C 35,C 33,C 34) 0.00 -0.000000 -0.00 -0.00 152. D(C 1,C 35,C 0,C 36) -0.00 -0.000000 0.00 0.00 153. D(C 15,C 37,C 18,C 36) -0.00 -0.000000 0.00 0.00 154. D(C 40,C 39,C 14,C 19) -0.00 -0.000000 0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000000 0.00 0.00 156. D(C 39,C 40,C 20,C 13) -0.00 -0.000000 -0.00 -0.00 157. D(C 13,C 41,C 21,C 12) 0.00 0.000000 -0.00 -0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000000 -0.00 -0.00 159. D(C 12,C 42,C 22,C 11) 0.00 0.000000 -0.00 -0.00 160. D(C 22,C 42,C 21,C 41) 0.00 0.000000 -0.00 -0.00 161. D(C 11,C 43,C 23,C 10) 0.00 0.000000 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.00 0.000000 -0.00 -0.00 163. D(C 24,C 44,C 23,C 43) 0.00 0.000000 -0.00 -0.00 164. D(C 10,C 44,C 9,C 45) 0.00 0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) 0.00 -0.000000 -0.00 -0.00 166. D(C 9,C 45,C 8,C 46) -0.00 -0.000000 0.00 0.00 167. D(C 26,C 47,C 7,C 48) -0.00 -0.000000 0.00 0.00 168. D(C 50,C 49,C 6,C 28) -0.00 -0.000000 0.00 0.00 169. D(C 49,C 50,C 29,C 5) -0.00 -0.000000 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000000 0.00 0.00 171. D(C 5,C 51,C 30,C 4) 0.00 0.000000 -0.00 -0.00 172. D(C 30,C 51,C 5,C 29) 0.00 0.000000 -0.00 -0.00 173. D(C 4,C 52,C 31,C 3) 0.00 0.000000 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.00 0.000000 -0.00 -0.00 175. D(C 3,C 53,C 32,C 2) 0.00 0.000000 -0.00 -0.00 176. D(C 32,C 53,C 31,C 52) 0.00 0.000000 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.270 %) Internal coordinates : 0.000 s ( 0.651 %) B/P matrices and projection : 0.005 s (48.406 %) Hessian update/contruction : 0.001 s ( 5.810 %) Making the step : 0.003 s (24.486 %) Converting the step to Cartesian: 0.000 s ( 3.347 %) Storing new data : 0.000 s ( 0.363 %) Checking convergence : 0.000 s ( 0.930 %) Final printing : 0.002 s (15.720 %) Total time : 0.011 s Time for energy+gradient : 138.818 s Time for complete geometry iter : 151.944 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.512460 10.741074 0.000060 C 3.243630 10.092022 0.000082 C 6.603420 8.290073 0.000064 C 9.229627 5.526890 0.000014 C 10.830134 2.067627 -0.000042 C 11.142544 -1.727383 -0.000077 C 9.373020 -6.455601 -0.000067 C 6.599869 -9.062720 -0.000022 C 0.530145 -10.713190 0.000061 C -3.220143 -10.026326 0.000081 C -6.595849 -8.250591 0.000064 C -9.268124 -5.532228 0.000015 C -10.888798 -2.083726 -0.000042 C -11.177280 1.712177 -0.000077 C -9.340914 6.415718 -0.000067 C -6.565313 9.022097 -0.000022 C -4.273431 10.132213 0.000013 C 0.760664 10.660870 0.000072 C -3.045757 10.476614 0.000030 C -8.526236 7.398071 -0.000054 C -10.950262 2.968106 -0.000081 C -11.142049 -0.833889 -0.000057 C -9.940373 -4.447095 -0.000005 C -7.581682 -7.441311 0.000050 C -4.401348 -9.545201 0.000080 C -0.741889 -10.616416 0.000072 C 3.066734 -10.482150 0.000031 C 5.482563 -9.677020 -0.000004 C 8.563269 -7.442176 -0.000055 C 10.933811 -2.986522 -0.000081 C 11.086312 0.818511 -0.000057 C 9.890643 4.434821 -0.000005 C 7.574884 7.463706 0.000050 C 4.424838 9.610638 0.000080 C 5.548586 9.007264 0.000074 C 2.017290 10.442551 0.000079 C -1.786263 10.680234 0.000045 C -5.452640 9.644861 -0.000005 C -7.596042 8.270055 -0.000039 C -10.025696 5.340140 -0.000075 C -10.564633 4.183305 -0.000080 C -11.239519 0.438523 -0.000069 C -10.484249 -3.293966 -0.000024 C -8.476502 -6.531906 0.000034 C -5.530514 -8.951937 0.000074 C -1.996039 -10.384791 0.000079 C 1.804588 -10.669258 0.000046 C 4.298373 -10.152423 0.000014 C 7.633655 -8.314698 -0.000039 C 10.044933 -5.371997 -0.000076 C 10.567256 -4.207503 -0.000080 C 11.192082 -0.453278 -0.000069 C 10.427584 3.278573 -0.000024 C 8.453552 6.538570 0.000033 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.968410 20.297687 0.000113 1 C 6.0000 0 12.011 6.129572 19.071157 0.000154 2 C 6.0000 0 12.011 12.478656 15.665968 0.000121 3 C 6.0000 0 12.011 17.441467 10.444309 0.000026 4 C 6.0000 0 12.011 20.465986 3.907248 -0.000079 5 C 6.0000 0 12.011 21.056356 -3.264281 -0.000145 6 C 6.0000 0 12.011 17.712442 -12.199318 -0.000127 7 C 6.0000 0 12.011 12.471946 -17.126060 -0.000041 8 C 6.0000 0 12.011 1.001829 -20.244996 0.000115 9 C 6.0000 0 12.011 -6.085189 -18.947011 0.000154 10 C 6.0000 0 12.011 -12.464348 -15.591357 0.000121 11 C 6.0000 0 12.011 -17.514216 -10.454395 0.000028 12 C 6.0000 0 12.011 -20.576846 -3.937672 -0.000080 13 C 6.0000 0 12.011 -21.121998 3.235546 -0.000145 14 C 6.0000 0 12.011 -17.651769 12.123950 -0.000126 15 C 6.0000 0 12.011 -12.406644 17.049293 -0.000042 16 C 6.0000 0 12.011 -8.075613 19.147107 0.000024 17 C 6.0000 0 12.011 1.437447 20.146124 0.000135 18 C 6.0000 0 12.011 -5.755647 19.797931 0.000056 19 C 6.0000 0 12.011 -16.112251 13.980329 -0.000102 20 C 6.0000 0 12.011 -20.692996 5.608907 -0.000152 21 C 6.0000 0 12.011 -21.055422 -1.575822 -0.000108 22 C 6.0000 0 12.011 -18.784582 -8.403791 -0.000009 23 C 6.0000 0 12.011 -14.327303 -14.062040 0.000095 24 C 6.0000 0 12.011 -8.317341 -18.037816 0.000150 25 C 6.0000 0 12.011 -1.401966 -20.062118 0.000136 26 C 6.0000 0 12.011 5.795287 -19.808393 0.000058 27 C 6.0000 0 12.011 10.360542 -18.286917 -0.000008 28 C 6.0000 0 12.011 16.182233 -14.063675 -0.000103 29 C 6.0000 0 12.011 20.661908 -5.643708 -0.000152 30 C 6.0000 0 12.011 20.950094 1.546762 -0.000108 31 C 6.0000 0 12.011 18.690607 8.380598 -0.000010 32 C 6.0000 0 12.011 14.314456 14.104360 0.000094 33 C 6.0000 0 12.011 8.361732 18.161473 0.000151 34 C 6.0000 0 12.011 10.485308 17.021262 0.000140 35 C 6.0000 0 12.011 3.812126 19.733561 0.000149 36 C 6.0000 0 12.011 -3.375548 20.182717 0.000086 37 C 6.0000 0 12.011 -10.303996 18.226145 -0.000009 38 C 6.0000 0 12.011 -14.354440 15.628140 -0.000073 39 C 6.0000 0 12.011 -18.945819 10.091403 -0.000143 40 C 6.0000 0 12.011 -19.964262 7.905301 -0.000151 41 C 6.0000 0 12.011 -21.239613 0.828688 -0.000130 42 C 6.0000 0 12.011 -19.812359 -6.224694 -0.000045 43 C 6.0000 0 12.011 -16.018268 -12.343513 0.000063 44 C 6.0000 0 12.011 -10.451157 -16.916709 0.000139 45 C 6.0000 0 12.011 -3.771967 -19.624412 0.000149 46 C 6.0000 0 12.011 3.410177 -20.161975 0.000087 47 C 6.0000 0 12.011 8.122749 -19.185299 0.000026 48 C 6.0000 0 12.011 14.425517 -15.712502 -0.000073 49 C 6.0000 0 12.011 18.982172 -10.151603 -0.000143 50 C 6.0000 0 12.011 19.969219 -7.951027 -0.000152 51 C 6.0000 0 12.011 21.149969 -0.856571 -0.000130 52 C 6.0000 0 12.011 19.705278 6.195605 -0.000045 53 C 6.0000 0 12.011 15.974899 12.356106 0.000062 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.811755686149 0.00000000 0.00000000 C 2 1 0 3.812507020106 161.59800496 0.00000000 C 3 2 1 3.812104472099 161.74996784 0.00000000 C 4 3 2 3.811577778177 161.28461178 0.00000000 C 5 4 3 3.807847004050 159.87735901 0.00000000 C 6 5 4 5.048491104576 154.77571561 0.00000000 C 7 6 5 3.806236540462 153.75068016 0.00000000 C 8 7 6 6.290119572366 151.97952553 0.00000000 C 9 8 7 3.812669032622 154.40935102 0.00000000 C 10 9 8 3.814266236216 162.63278250 0.00000000 C 11 10 9 3.811895924615 162.25604298 0.00000000 C 12 11 10 3.810347154588 160.66171735 0.00000000 C 13 12 11 3.806849794091 159.17415515 0.00000000 C 14 13 12 5.049310423840 154.32720750 0.00000000 C 15 14 13 3.807515355498 154.52585880 0.00000000 C 16 15 14 2.546582494112 162.64498344 0.00000000 C 1 2 3 1.275648242579 6.19915102 179.99998965 C 17 16 15 1.275066187882 169.82641240 0.00000000 C 15 14 13 1.276212477275 161.65742684 0.00000000 C 14 13 12 1.276281298973 165.40800009 0.00000000 C 13 12 11 1.275236865063 166.28274313 0.00000000 C 12 11 10 1.276491993274 167.26840770 0.00000000 C 11 10 9 1.275461012517 168.36300884 0.00000000 C 10 9 8 1.275431333813 168.21673300 0.00000000 C 9 8 7 1.275709751378 160.43741053 0.00000000 C 9 8 7 2.547089101565 10.00766461 180.00031159 C 8 7 6 1.275044433829 165.56970886 0.00000000 C 7 6 5 1.276333560677 161.14009411 0.00000000 C 6 5 4 1.276322798532 165.88137532 0.00000000 C 5 4 3 1.275114462567 166.76126900 0.00000000 C 4 3 2 1.276541182173 167.64194013 0.00000000 C 3 2 1 1.275391894289 167.81999400 0.00000000 C 2 1 18 1.275532553516 167.63126381 180.00000241 C 34 2 18 1.275487774182 173.93995201 0.00000000 C 18 1 19 1.275450009663 173.74888423 0.00000000 C 1 2 3 1.275255042672 167.46161083 0.00000000 C 16 15 14 1.275098657235 166.03663121 0.00000000 C 20 15 14 1.274996667905 172.81936063 0.00000000 C 15 14 13 1.275065945081 11.15667772 180.00000579 C 21 14 22 1.274919149693 172.63973541 0.00000000 C 14 13 12 1.275174375100 7.14366046 179.99968665 C 23 12 24 1.274953775480 173.47247281 0.00000000 C 12 11 10 1.275155408602 6.13528681 179.99959087 C 11 10 9 1.275470774811 5.61236997 179.99997573 C 26 9 8 1.275359822833 173.88678326 0.00000000 C 9 8 7 1.275199799751 13.23766058 180.00032498 C 27 9 47 1.275012061072 170.21687448 180.00000148 C 29 7 6 1.274941839819 172.56360966 0.00000000 C 7 6 5 1.275015728056 11.28365502 179.99999648 C 30 6 31 1.274816502790 172.70208961 0.00000000 C 6 5 4 1.275067438003 6.93262322 179.99970694 C 32 4 33 1.274839158166 173.72328630 0.00000000 C 4 3 2 1.275063589517 6.05173673 179.99955767 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.203174336238 0.00000000 0.00000000 C 2 1 0 7.204594151652 161.59800496 0.00000000 C 3 2 1 7.203833446164 161.74996784 0.00000000 C 4 3 2 7.202838138894 161.28461178 0.00000000 C 5 4 3 7.195787997526 159.87735901 0.00000000 C 6 5 4 9.540265577186 154.77571561 0.00000000 C 7 6 5 7.192744662397 153.75068016 0.00000000 C 8 7 6 11.886603341390 151.97952553 0.00000000 C 9 8 7 7.204900310938 154.40935102 0.00000000 C 10 9 8 7.207918588310 162.63278250 0.00000000 C 11 10 9 7.203439348533 162.25604298 0.00000000 C 12 11 10 7.200512597338 160.66171735 0.00000000 C 13 12 11 7.193903543807 159.17415515 0.00000000 C 14 13 12 9.541813866212 154.32720750 0.00000000 C 15 14 13 7.195161272590 154.52585880 0.00000000 C 16 15 14 4.812343491310 162.64498344 0.00000000 C 1 2 3 2.410625821692 6.19915102 179.99998965 C 17 16 15 2.409525897720 169.82641240 0.00000000 C 15 14 13 2.411692070743 161.65742684 0.00000000 C 14 13 12 2.411822124904 165.40800009 0.00000000 C 13 12 11 2.409848430850 166.28274313 0.00000000 C 12 11 10 2.412220279430 167.26840770 0.00000000 C 11 10 9 2.410272008150 168.36300884 0.00000000 C 10 9 8 2.410215923529 168.21673300 0.00000000 C 9 8 7 2.410742056477 160.43741053 0.00000000 C 9 8 7 4.813300840653 10.00766461 180.00031159 C 8 7 6 2.409484788518 165.56970886 0.00000000 C 7 6 5 2.411920885212 161.14009411 0.00000000 C 6 5 4 2.411900547705 165.88137532 0.00000000 C 5 4 3 2.409617123654 166.76126900 0.00000000 C 4 3 2 2.412313232980 167.64194013 0.00000000 C 3 2 1 2.410141393629 167.81999400 0.00000000 C 2 1 18 2.410407201046 167.63126381 180.00000241 C 34 2 18 2.410322580369 173.93995201 0.00000000 C 18 1 19 2.410251215770 173.74888423 0.00000000 C 1 2 3 2.409882781553 167.46161083 0.00000000 C 16 15 14 2.409587255904 166.03663121 0.00000000 C 20 15 14 2.409394524002 172.81936063 0.00000000 C 15 14 13 2.409525438892 11.15667772 180.00000579 C 21 14 22 2.409248035811 172.63973541 0.00000000 C 14 13 12 2.409730341933 7.14366046 179.99968665 C 23 12 24 2.409313469066 173.47247281 0.00000000 C 12 11 10 2.409694500447 6.13528681 179.99959087 C 11 10 9 2.410290456214 5.61236997 179.99997573 C 26 9 8 2.410080787362 173.88678326 0.00000000 C 9 8 7 2.409778387560 13.23766058 180.00032498 C 27 9 47 2.409423612873 170.21687448 180.00000148 C 29 7 6 2.409290913935 172.56360966 0.00000000 C 7 6 5 2.409430542468 11.28365502 179.99999648 C 30 6 31 2.409054061276 172.70208961 0.00000000 C 6 5 4 2.409528260106 6.93262322 179.99970694 C 32 4 33 2.409096873733 173.72328630 0.00000000 C 4 3 2 2.409520987521 6.05173673 179.99955767 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29140 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71645 la=0 lb=0: 8322 shell pairs la=1 lb=0: 11550 shell pairs la=1 lb=1: 4066 shell pairs la=2 lb=0: 2828 shell pairs la=2 lb=1: 2104 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.19 MB left = 7453.81 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.508851433332 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.924e-11 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.960e-06 Time for construction of square roots ... 0.153 sec Total time needed ... 0.312 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327375 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.0 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8257082115587764 0.00e+00 1.56e-04 4.40e-04 4.04e-03 0.700 1.6 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - 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 -2055.8257963559490236 -8.81e-05 4.50e-04 1.31e-03 2.85e-03 2.5 *** Restarting incremental Fock matrix formation *** 3 -2055.8260069031784951 -2.11e-04 7.57e-05 3.09e-04 3.58e-05 1.1 4 -2055.8260063790430650 5.24e-07 2.59e-05 8.20e-05 1.15e-04 1.3 5 -2055.8260070855794766 -7.07e-07 2.78e-05 1.58e-04 2.27e-05 1.2 6 -2055.8260069999114421 8.57e-08 1.43e-05 9.16e-05 1.94e-05 1.2 7 -2055.8260071413587866 -1.41e-07 9.23e-06 3.48e-05 6.04e-06 1.3 8 -2055.8260071215627249 1.98e-08 5.48e-06 2.22e-05 1.50e-05 4.3 9 -2055.8260071456852529 -2.41e-08 2.67e-06 1.31e-05 1.31e-06 1.4 10 -2055.8260071442000481 1.49e-09 1.51e-06 7.38e-06 3.13e-06 1.7 11 -2055.8260071461209009 -1.92e-09 1.09e-06 5.17e-06 8.25e-07 1.9 12 -2055.8260071457334561 3.87e-10 6.96e-07 3.69e-06 1.79e-06 1.6 13 -2055.8260071462018459 -4.68e-10 3.38e-07 1.35e-06 1.80e-07 1.7 14 -2055.8260071461618281 4.00e-11 2.07e-07 8.58e-07 4.84e-07 1.7 15 -2055.8260071462027554 -4.09e-11 1.22e-07 5.03e-07 5.81e-08 1.9 16 -2055.8260071461972984 5.46e-12 6.79e-08 3.40e-07 1.42e-07 2.3 17 -2055.8260071462063934 -9.09e-12 6.75e-08 2.17e-07 2.23e-08 1.9 18 -2055.8260071461891130 1.73e-11 3.30e-08 1.18e-07 4.71e-08 1.9 19 -2055.8260071462109408 -2.18e-11 3.11e-08 4.89e-08 6.32e-09 2.0 20 -2055.8260071462045744 6.37e-12 1.55e-08 2.41e-08 9.02e-09 2.1 21 -2055.8260071462091219 -4.55e-12 2.09e-08 4.25e-08 3.50e-09 2.0 22 -2055.8260071462027554 6.37e-12 1.05e-08 1.63e-08 5.87e-09 2.3 *** Restarting incremental Fock matrix formation *** 23 -2055.8260071462036649 -9.09e-13 6.84e-09 1.49e-08 1.96e-09 2.3 24 -2055.8260071462109408 -7.28e-12 1.94e-09 3.27e-09 1.39e-09 2.3 25 -2055.8260071461882035 2.27e-11 1.67e-09 2.92e-09 1.97e-09 2.3 26 -2055.8260071462118503 -2.36e-11 6.25e-10 1.04e-09 1.25e-09 2.3 27 -2055.8260071462045744 7.28e-12 2.91e-10 4.88e-10 1.08e-09 2.5 28 -2055.8260071462073029 -2.73e-12 0.00e+00 0.00e+00 9.95e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 29 -2055.8260071462073029 0.00e+00 0.00e+00 0.00e+00 9.95e-10 1.2 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 29 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82600714620730 Eh -55941.86968 eV Components: Nuclear Repulsion : 3317.50885143333198 Eh 90274.00529 eV Electronic Energy : -5373.33485857953929 Eh -146215.87497 eV One Electron Energy: -9353.27946856746530 Eh -254515.67367 eV Two Electron Energy: 3979.94460998792556 Eh 108299.79869 eV Virial components: Potential Energy : -4103.15188306842174 Eh -111652.43904 eV Kinetic Energy : 2047.32587592221489 Eh 55710.56935 eV Virial Ratio : 2.00415182132164 DFT components: N(Alpha) : 161.999999523201 electrons N(Beta) : 161.999999523201 electrons N(Total) : 323.999999046402 electrons E(X) : -280.285616971772 Eh E(C) : -10.570872770881 Eh E(XC) : -290.856489742654 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.8496e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9505e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 6 sec Finished LeanSCF after 66.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.4 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020639641 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811611 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843835176130 ------------------------- -------------------- ************************************************************ * 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 : 0.000000143 0.000021193 0.000000000 2 C : 0.000006706 0.000019362 0.000000001 3 C : 0.000012323 0.000016158 0.000000001 4 C : 0.000017257 0.000011760 0.000000000 5 C : 0.000021682 0.000005781 -0.000000000 6 C : 0.000023891 -0.000002436 -0.000000001 7 C : 0.000020457 -0.000014616 -0.000000001 8 C : 0.000012775 -0.000020141 -0.000000000 9 C : -0.000000415 -0.000020989 0.000000000 10 C : -0.000006378 -0.000018268 0.000000001 11 C : -0.000011724 -0.000015911 0.000000001 12 C : -0.000017669 -0.000012378 0.000000000 13 C : -0.000022500 -0.000005998 -0.000000000 14 C : -0.000024387 0.000002793 -0.000000001 15 C : -0.000019659 0.000014293 -0.000000001 16 C : -0.000012517 0.000019462 -0.000000000 17 C : -0.000007343 0.000021146 0.000000000 18 C : 0.000002431 0.000020748 0.000000001 19 C : -0.000004758 0.000021409 0.000000000 20 C : -0.000017449 0.000016426 -0.000000000 21 C : -0.000023966 0.000005939 -0.000000001 22 C : -0.000023525 -0.000003271 -0.000000001 23 C : -0.000019435 -0.000010535 -0.000000000 24 C : -0.000013694 -0.000014997 0.000000000 25 C : -0.000008044 -0.000017322 0.000000001 26 C : -0.000002610 -0.000020200 0.000000001 27 C : 0.000004539 -0.000021678 0.000000000 28 C : 0.000009980 -0.000021060 -0.000000000 29 C : 0.000018152 -0.000016970 -0.000000000 30 C : 0.000023864 -0.000005537 -0.000000001 31 C : 0.000022726 0.000003270 -0.000000000 32 C : 0.000018801 0.000009973 -0.000000000 33 C : 0.000014009 0.000014801 0.000000000 34 C : 0.000008644 0.000018402 0.000000001 35 C : 0.000010511 0.000017311 0.000000001 36 C : 0.000004612 0.000020103 0.000000001 37 C : -0.000002264 0.000021436 0.000000000 38 C : -0.000009931 0.000020476 -0.000000000 39 C : -0.000015039 0.000018121 -0.000000000 40 C : -0.000021607 0.000011837 -0.000000001 41 C : -0.000023032 0.000009000 -0.000000001 42 C : -0.000024168 -0.000000305 -0.000000001 43 C : -0.000021083 -0.000008409 -0.000000000 44 C : -0.000015674 -0.000013805 0.000000000 45 C : -0.000009821 -0.000016572 0.000000001 46 C : -0.000004579 -0.000019229 0.000000001 47 C : 0.000001980 -0.000021480 0.000000000 48 C : 0.000007233 -0.000021587 0.000000000 49 C : 0.000015539 -0.000018811 -0.000000000 50 C : 0.000022246 -0.000011813 -0.000000001 51 C : 0.000023349 -0.000008717 -0.000000001 52 C : 0.000023471 0.000000502 -0.000000001 53 C : 0.000020327 0.000008015 -0.000000000 54 C : 0.000015622 0.000013316 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 ... 0.0001643824 RMS gradient ... 0.0000129151 MAX gradient ... 0.0000243865 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000263239 0.000004031 0.000000003 2 C : 0.000061117 0.000095204 0.000000005 3 C : 0.000000343 0.000176964 0.000000038 4 C : -0.000526797 0.000990535 -0.000000026 5 C : 0.000205926 -0.000231525 -0.000000054 6 C : 0.000119641 0.000551353 -0.000000003 7 C : 0.000451402 0.000496620 -0.000000024 8 C : -0.000380859 -0.000173225 0.000000011 9 C : 0.000234332 -0.000062054 0.000000004 10 C : -0.000038875 -0.000062916 0.000000002 11 C : -0.000006140 -0.000203907 0.000000038 12 C : 0.000486272 -0.001080225 -0.000000027 13 C : -0.000200397 0.000221770 -0.000000059 14 C : -0.000254905 -0.000532858 -0.000000007 15 C : -0.000295807 -0.000554323 -0.000000016 16 C : 0.000382997 0.000166848 0.000000010 17 C : 0.000442631 0.000266888 0.000000027 18 C : 0.000090280 -0.000012012 0.000000045 19 C : -0.000463735 -0.000190784 -0.000000006 20 C : 0.000516461 0.000595871 -0.000000021 21 C : 0.000228424 0.000825028 -0.000000000 22 C : 0.000067248 -0.000373226 0.000000005 23 C : -0.000588109 0.001219917 -0.000000018 24 C : 0.000135633 -0.000110216 -0.000000016 25 C : 0.000191974 0.000114956 -0.000000010 26 C : -0.000087666 0.000012359 0.000000044 27 C : 0.000468091 0.000183717 -0.000000008 28 C : 0.000423048 0.000234811 -0.000000027 29 C : -0.000537359 -0.000592646 -0.000000025 30 C : -0.000202290 -0.000829265 -0.000000002 31 C : -0.000083315 0.000377890 0.000000006 32 C : 0.000575215 -0.001242752 -0.000000019 33 C : -0.000138011 0.000124120 -0.000000018 34 C : -0.000130073 0.000032036 -0.000000004 35 C : 0.000057776 -0.000178350 -0.000000000 36 C : -0.000032932 -0.000088482 0.000000001 37 C : 0.000396599 0.000043450 -0.000000046 38 C : -0.000422660 -0.000229994 -0.000000027 39 C : -0.000394951 -0.000313998 0.000000036 40 C : 0.000092423 0.000579451 -0.000000003 41 C : -0.000224172 -0.000689782 -0.000000002 42 C : 0.000042431 0.000465327 -0.000000004 43 C : 0.000281820 -0.000596456 0.000000059 44 C : -0.000189898 0.000389531 0.000000033 45 C : -0.000046921 0.000213453 -0.000000001 46 C : 0.000021844 0.000065644 0.000000001 47 C : -0.000404320 -0.000036137 -0.000000041 48 C : -0.000447993 -0.000269273 0.000000029 49 C : 0.000406745 0.000312929 0.000000040 50 C : -0.000122816 -0.000552490 -0.000000001 51 C : 0.000228964 0.000697320 -0.000000002 52 C : -0.000018187 -0.000456644 -0.000000002 53 C : -0.000279556 0.000602695 0.000000054 54 C : 0.000172347 -0.000397178 0.000000028 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000127 -0.0000000136 -0.0002757653 Norm of the Cartesian gradient ... 0.0042025149 RMS gradient ... 0.0003301808 MAX gradient ... 0.0012427519 ------- TIMINGS ------- Total SCF gradient time .... 1.273 sec Densities .... 0.030 sec ( 2.4%) One electron gradient .... 0.077 sec ( 6.1%) RI-J Coulomb gradient .... 0.384 sec ( 30.1%) XC gradient .... 0.665 sec ( 52.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843835176 Eh Current gradient norm .... 0.004202515 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 .... 0.994127002 Lowest eigenvalues of augmented Hessian: -0.000025380 0.001427165 0.009999997 0.009999999 0.009999999 Length of the computed step .... 0.108859032 The final length of the internal step .... 0.108859032 Converting the step to Cartesian space: Initial RMS(Int)= 0.0082055583 Transforming coordinates: Iter 0: RMS(Cart)= 0.0173311281 RMS(Int)= 0.0082052683 Iter 5: RMS(Cart)= 0.0000000686 RMS(Int)= 0.0000000103 done Storing new coordinates .... done The predicted energy change is .... -0.000012841 Previously predicted energy change .... -0.000011291 Actually observed energy change .... -0.000016761 Ratio of predicted to observed change .... 1.484476749 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000167613 0.0000050000 NO RMS gradient 0.0001785976 0.0001000000 NO MAX gradient 0.0009537883 0.0003000000 NO RMS step 0.0082055583 0.0020000000 NO MAX step 0.0681406269 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0361 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 3,C 0) 11.0497 0.000021 -0.0054 11.0443 2. B(C 6,C 0) 19.8355 0.000059 -0.0138 19.8217 3. B(C 6,C 3) 11.9833 -0.000002 0.0057 11.9890 4. B(C 13,C 3) 20.7604 0.000024 -0.0038 20.7566 5. B(C 13,C 6) 22.1140 0.000129 -0.0361 22.0779 6. B(C 13,C 0) 13.9735 -0.000015 0.0063 13.9798 7. B(C 17,C 0) 1.2756 0.000017 0.0001 1.2757 8. B(C 18,C 16) 1.2751 -0.000266 0.0001 1.2751 9. B(C 19,C 14) 1.2762 0.000454 -0.0003 1.2759 10. B(C 20,C 13) 1.2763 0.000521 -0.0005 1.2758 11. B(C 21,C 12) 1.2752 -0.000009 0.0004 1.2757 12. B(C 22,C 11) 1.2765 0.000949 0.0003 1.2768 13. B(C 23,C 10) 1.2755 0.000028 -0.0000 1.2754 14. B(C 24,C 6) 14.1166 0.000011 -0.0069 14.1097 15. B(C 24,C 3) 20.3217 -0.000103 0.0304 20.3521 16. B(C 24,C 0) 20.6557 -0.000090 0.0263 20.6819 17. B(C 24,C 13) 13.1393 0.000015 -0.0034 13.1359 18. B(C 24,C 9) 1.2754 -0.000048 -0.0001 1.2753 19. B(C 25,C 8) 1.2757 0.000045 0.0001 1.2758 20. B(C 27,C 7) 1.2750 -0.000248 0.0001 1.2752 21. B(C 28,C 6) 1.2763 0.000456 -0.0004 1.2760 22. B(C 29,C 5) 1.2763 0.000461 -0.0005 1.2759 23. B(C 30,C 4) 1.2751 -0.000033 0.0005 1.2756 24. B(C 31,C 3) 1.2765 0.000954 0.0003 1.2768 25. B(C 32,C 2) 1.2754 0.000009 -0.0000 1.2754 26. B(C 33,C 1) 1.2755 -0.000088 -0.0001 1.2754 27. B(C 34,C 33) 1.2755 0.000048 0.0001 1.2756 28. B(C 34,C 2) 1.2756 -0.000096 -0.0000 1.2756 29. B(C 35,C 17) 1.2755 -0.000072 -0.0001 1.2754 30. B(C 35,C 1) 1.2755 -0.000061 0.0001 1.2755 31. B(C 36,C 18) 1.2758 0.000231 0.0000 1.2759 32. B(C 36,C 0) 1.2753 -0.000171 -0.0000 1.2752 33. B(C 37,C 16) 1.2759 0.000240 -0.0001 1.2758 34. B(C 37,C 15) 1.2751 -0.000238 0.0001 1.2752 35. B(C 38,C 19) 1.2750 -0.000334 0.0003 1.2753 36. B(C 38,C 15) 1.2759 0.000175 -0.0002 1.2757 37. B(C 39,C 14) 1.2751 -0.000175 0.0004 1.2755 38. B(C 40,C 39) 1.2762 0.000378 -0.0004 1.2759 39. B(C 40,C 20) 1.2749 -0.000339 0.0006 1.2756 40. B(C 41,C 21) 1.2761 0.000379 -0.0004 1.2758 41. B(C 41,C 13) 1.2752 -0.000086 0.0005 1.2756 42. B(C 42,C 22) 1.2750 -0.000401 0.0000 1.2750 43. B(C 42,C 12) 1.2761 0.000255 -0.0001 1.2760 44. B(C 43,C 23) 1.2758 0.000206 0.0001 1.2759 45. B(C 43,C 11) 1.2752 -0.000216 0.0000 1.2752 46. B(C 44,C 24) 1.2755 0.000070 0.0001 1.2756 47. B(C 44,C 10) 1.2755 -0.000084 -0.0000 1.2755 48. B(C 45,C 25) 1.2754 -0.000040 -0.0001 1.2753 49. B(C 45,C 9) 1.2755 -0.000033 0.0001 1.2756 50. B(C 46,C 26) 1.2759 0.000218 0.0000 1.2759 51. B(C 46,C 8) 1.2752 -0.000192 -0.0000 1.2752 52. B(C 47,C 27) 1.2761 0.000231 -0.0001 1.2759 53. B(C 47,C 26) 1.2750 -0.000281 0.0000 1.2751 54. B(C 48,C 28) 1.2749 -0.000347 0.0002 1.2752 55. B(C 48,C 7) 1.2760 0.000168 -0.0002 1.2758 56. B(C 49,C 6) 1.2750 -0.000203 0.0004 1.2755 57. B(C 50,C 49) 1.2763 0.000339 -0.0004 1.2759 58. B(C 50,C 29) 1.2748 -0.000394 0.0006 1.2755 59. B(C 51,C 30) 1.2762 0.000358 -0.0004 1.2758 60. B(C 51,C 5) 1.2751 -0.000100 0.0005 1.2755 61. B(C 52,C 31) 1.2748 -0.000414 0.0000 1.2749 62. B(C 52,C 4) 1.2761 0.000245 -0.0001 1.2760 63. B(C 53,C 32) 1.2759 0.000201 0.0001 1.2760 64. B(C 53,C 3) 1.2751 -0.000216 0.0000 1.2751 65. A(C 17,C 0,C 36) 173.66 -0.000056 0.11 173.77 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000000 0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.78 -0.000094 0.06 173.84 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000000 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.83 -0.000098 -0.08 173.75 70. L(C 31,C 3,C 53,C 52, 1) 173.69 -0.000067 0.04 173.73 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000000 0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.20 -0.000162 0.07 173.27 74. A(C 29,C 5,C 51) 172.81 -0.000070 0.11 172.93 75. A(C 28,C 6,C 49) 172.42 0.000125 -0.02 172.41 76. A(C 27,C 7,C 48) 172.91 0.000122 0.09 173.00 77. A(C 25,C 8,C 46) 173.68 -0.000105 0.07 173.75 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000000 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.16 -0.000003 0.08 174.24 80. L(C 23,C 10,C 44,C 24, 1) 173.98 -0.000126 -0.05 173.92 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000000 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.40 -0.000207 0.03 173.43 84. L(C 21,C 12,C 42,C 41, 1) 172.97 -0.000130 0.06 173.03 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000000 0.00 180.00 86. A(C 20,C 13,C 41) 172.55 0.000097 0.15 172.71 87. A(C 19,C 14,C 39) 172.81 -0.000006 -0.13 172.69 88. A(C 37,C 15,C 38) 173.12 0.000102 0.11 173.23 89. L(C 18,C 16,C 37,C 36, 1) 173.22 -0.000080 0.11 173.33 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000000 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000000 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.75 -0.000001 -0.11 173.64 93. A(C 16,C 18,C 36) 173.51 0.000065 -0.02 173.49 94. A(C 14,C 19,C 38) 172.82 -0.000026 0.20 173.02 95. A(C 13,C 20,C 40) 172.64 0.000076 0.01 172.65 96. A(C 12,C 21,C 41) 172.93 0.000061 0.05 172.98 97. A(C 11,C 22,C 42) 173.47 -0.000001 -0.00 173.47 98. A(C 10,C 23,C 43) 173.92 -0.000025 0.00 173.92 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000000 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.44 0.000110 -0.02 174.42 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000000 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.89 -0.000016 -0.12 173.76 103. A(C 46,C 26,C 47) 173.44 0.000028 -0.08 173.36 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000000 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.07 0.000045 -0.09 172.98 106. A(C 6,C 28,C 48) 172.56 0.000092 0.24 172.80 107. A(C 5,C 29,C 50) 172.70 -0.000051 0.01 172.72 108. A(C 4,C 30,C 51) 173.16 -0.000018 0.05 173.21 109. A(C 3,C 31,C 52) 173.72 0.000095 -0.00 173.72 110. A(C 2,C 32,C 53) 173.91 0.000039 -0.01 173.90 111. L(C 1,C 33,C 34,C 2, 1) 173.94 0.000041 -0.12 173.82 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000000 0.00 180.00 113. A(C 2,C 34,C 33) 174.02 0.000116 0.03 174.05 114. A(C 1,C 35,C 17) 173.90 0.000057 -0.06 173.85 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.55 0.000006 -0.09 173.46 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000000 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.22 0.000039 -0.05 173.17 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000000 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.97 0.000014 -0.02 172.95 121. A(C 14,C 39,C 40) 172.50 -0.000240 -0.03 172.47 122. A(C 20,C 40,C 39) 172.63 -0.000028 -0.04 172.58 123. A(C 13,C 41,C 21) 172.82 0.000160 -0.00 172.82 124. A(C 12,C 42,C 22) 173.23 -0.000028 -0.11 173.12 125. A(C 11,C 43,C 23) 173.84 0.000023 -0.11 173.73 126. A(C 10,C 44,C 24) 174.36 0.000184 0.06 174.42 127. A(C 9,C 45,C 25) 174.14 0.000069 -0.06 174.09 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 -0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.54 -0.000036 -0.14 173.40 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000000 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.11 -0.000105 0.06 173.17 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.70 0.000072 -0.02 172.69 134. A(C 6,C 49,C 50) 172.36 -0.000141 0.02 172.38 135. A(C 29,C 50,C 49) 172.55 -0.000066 -0.01 172.54 136. A(C 5,C 51,C 30) 173.02 0.000009 -0.01 173.01 137. A(C 4,C 52,C 31) 173.48 0.000001 -0.11 173.37 138. A(C 3,C 53,C 32) 173.97 0.000139 -0.12 173.84 139. D(C 18,C 16,C 15,C 38) 0.00 0.000000 -0.00 -0.00 140. D(C 16,C 18,C 0,C 17) 0.00 0.000000 -0.00 -0.00 141. D(C 14,C 19,C 15,C 37) 0.00 0.000000 -0.00 -0.00 142. D(C 38,C 19,C 14,C 39) 0.00 0.000000 -0.00 -0.00 143. D(C 40,C 20,C 13,C 41) -0.00 -0.000000 0.00 0.00 144. D(C 47,C 26,C 8,C 25) 0.00 0.000000 -0.00 -0.00 145. D(C 7,C 27,C 26,C 46) 0.00 0.000000 -0.00 -0.00 146. D(C 6,C 28,C 7,C 27) 0.00 0.000000 -0.00 -0.00 147. D(C 48,C 28,C 6,C 49) 0.00 0.000000 -0.00 -0.00 148. D(C 50,C 29,C 5,C 51) -0.00 -0.000000 0.00 0.00 149. D(C 33,C 34,C 32,C 53) -0.00 -0.000000 0.00 0.00 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000000 0.00 0.00 151. D(C 17,C 35,C 33,C 34) -0.00 0.000000 0.00 0.00 152. D(C 1,C 35,C 0,C 36) 0.00 0.000000 -0.00 -0.00 153. D(C 15,C 37,C 18,C 36) 0.00 0.000000 -0.00 -0.00 154. D(C 40,C 39,C 14,C 19) 0.00 0.000000 -0.00 -0.00 155. D(C 20,C 40,C 39,C 14) 0.00 0.000000 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) -0.00 -0.000000 0.00 0.00 158. D(C 21,C 41,C 13,C 20) -0.00 -0.000000 0.00 0.00 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000000 0.00 0.00 160. D(C 22,C 42,C 21,C 41) -0.00 -0.000000 0.00 0.00 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000000 0.00 0.00 162. D(C 23,C 43,C 22,C 42) -0.00 -0.000000 0.00 0.00 163. D(C 24,C 44,C 23,C 43) -0.00 -0.000000 0.00 0.00 164. D(C 10,C 44,C 9,C 45) -0.00 -0.000000 0.00 0.00 165. D(C 25,C 45,C 24,C 44) -0.00 0.000000 0.00 0.00 166. D(C 9,C 45,C 8,C 46) 0.00 0.000000 -0.00 -0.00 167. D(C 26,C 47,C 7,C 48) 0.00 0.000000 -0.00 -0.00 168. D(C 50,C 49,C 6,C 28) 0.00 0.000000 -0.00 -0.00 169. D(C 49,C 50,C 29,C 5) 0.00 0.000000 0.00 0.00 170. D(C 29,C 50,C 49,C 6) 0.00 0.000000 -0.00 -0.00 171. D(C 5,C 51,C 30,C 4) -0.00 -0.000000 0.00 0.00 172. D(C 30,C 51,C 5,C 29) -0.00 -0.000000 0.00 0.00 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000000 0.00 0.00 174. D(C 31,C 52,C 30,C 51) -0.00 -0.000000 0.00 0.00 175. D(C 3,C 53,C 32,C 2) -0.00 -0.000000 0.00 0.00 176. D(C 32,C 53,C 31,C 52) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.263 %) Internal coordinates : 0.000 s ( 0.634 %) B/P matrices and projection : 0.005 s (48.936 %) Hessian update/contruction : 0.001 s ( 5.568 %) Making the step : 0.003 s (24.409 %) Converting the step to Cartesian: 0.000 s ( 3.966 %) Storing new data : 0.000 s ( 0.344 %) Checking convergence : 0.000 s ( 0.905 %) Final printing : 0.002 s (14.966 %) Total time : 0.011 s Time for energy+gradient : 129.495 s Time for complete geometry iter : 142.388 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.503816 10.750019 -0.000172 C 3.253306 10.108852 -0.000236 C 6.614272 8.309556 -0.000185 C 9.235348 5.541886 -0.000041 C 10.824705 2.077556 0.000120 C 11.126320 -1.718999 0.000220 C 9.354046 -6.446585 0.000194 C 6.586211 -9.059788 0.000064 C 0.522972 -10.728806 -0.000173 C -3.226830 -10.041360 -0.000233 C -6.602425 -8.265354 -0.000185 C -9.271587 -5.544273 -0.000043 C -10.883414 -2.091730 0.000119 C -11.163654 1.705481 0.000219 C -9.328974 6.409617 0.000193 C -6.552207 9.015091 0.000066 C -4.262727 10.130119 -0.000034 C 0.769655 10.674455 -0.000206 C -3.036300 10.479127 -0.000083 C -8.512001 7.389613 0.000158 C -10.937693 2.961141 0.000231 C -11.133257 -0.840749 0.000162 C -9.941933 -4.457627 0.000011 C -7.587874 -7.455672 -0.000145 C -4.407861 -9.560090 -0.000228 C -0.749268 -10.634056 -0.000206 C 3.058989 -10.493783 -0.000087 C 5.471800 -9.679611 0.000013 C 8.544026 -7.432446 0.000158 C 10.916721 -2.977535 0.000232 C 11.076826 0.827133 0.000163 C 9.893673 4.447865 0.000014 C 7.584925 7.482293 -0.000144 C 4.435363 9.629783 -0.000231 C 5.559112 9.026262 -0.000214 C 2.026602 10.458414 -0.000227 C -1.777479 10.686958 -0.000129 C -5.440994 9.640752 0.000017 C -7.582386 8.262592 0.000114 C -10.014375 5.333902 0.000217 C -10.552991 4.177311 0.000230 C -11.228341 0.431488 0.000196 C -10.483570 -3.303436 0.000066 C -8.482333 -6.545834 -0.000098 C -5.536736 -8.966146 -0.000212 C -2.003202 -10.401732 -0.000226 C 1.797361 -10.684421 -0.000132 C 4.289257 -10.158806 -0.000038 C 7.617367 -8.308466 0.000112 C 10.026447 -5.362769 0.000219 C 10.549378 -4.198950 0.000231 C 11.179362 -0.444566 0.000197 C 10.427598 3.290196 0.000068 C 8.462588 6.556126 -0.000096 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.952075 20.314592 -0.000324 1 C 6.0000 0 12.011 6.147857 19.102962 -0.000445 2 C 6.0000 0 12.011 12.499163 15.702785 -0.000350 3 C 6.0000 0 12.011 17.452278 10.472646 -0.000077 4 C 6.0000 0 12.011 20.455727 3.926013 0.000227 5 C 6.0000 0 12.011 21.025697 -3.248438 0.000416 6 C 6.0000 0 12.011 17.676585 -12.182281 0.000366 7 C 6.0000 0 12.011 12.446135 -17.120518 0.000121 8 C 6.0000 0 12.011 0.988274 -20.274506 -0.000328 9 C 6.0000 0 12.011 -6.097826 -18.975420 -0.000440 10 C 6.0000 0 12.011 -12.476776 -15.619255 -0.000349 11 C 6.0000 0 12.011 -17.520761 -10.477157 -0.000082 12 C 6.0000 0 12.011 -20.566671 -3.952797 0.000224 13 C 6.0000 0 12.011 -21.096249 3.222893 0.000414 14 C 6.0000 0 12.011 -17.629206 12.112421 0.000365 15 C 6.0000 0 12.011 -12.381878 17.036053 0.000125 16 C 6.0000 0 12.011 -8.055387 19.143151 -0.000065 17 C 6.0000 0 12.011 1.454437 20.171797 -0.000389 18 C 6.0000 0 12.011 -5.737776 19.802679 -0.000157 19 C 6.0000 0 12.011 -16.085351 13.964345 0.000298 20 C 6.0000 0 12.011 -20.669245 5.595745 0.000436 21 C 6.0000 0 12.011 -21.038806 -1.588785 0.000307 22 C 6.0000 0 12.011 -18.787530 -8.423693 0.000022 23 C 6.0000 0 12.011 -14.339004 -14.089179 -0.000274 24 C 6.0000 0 12.011 -8.329650 -18.065952 -0.000431 25 C 6.0000 0 12.011 -1.415911 -20.095454 -0.000389 26 C 6.0000 0 12.011 5.780651 -19.830375 -0.000164 27 C 6.0000 0 12.011 10.340204 -18.291814 0.000025 28 C 6.0000 0 12.011 16.145869 -14.045288 0.000298 29 C 6.0000 0 12.011 20.629612 -5.626725 0.000438 30 C 6.0000 0 12.011 20.932167 1.563055 0.000308 31 C 6.0000 0 12.011 18.696332 8.405247 0.000026 32 C 6.0000 0 12.011 14.333432 14.139485 -0.000273 33 C 6.0000 0 12.011 8.381622 18.197652 -0.000437 34 C 6.0000 0 12.011 10.505199 17.057164 -0.000405 35 C 6.0000 0 12.011 3.829722 19.763539 -0.000429 36 C 6.0000 0 12.011 -3.358949 20.195424 -0.000244 37 C 6.0000 0 12.011 -10.281989 18.218381 0.000032 38 C 6.0000 0 12.011 -14.328633 15.614035 0.000215 39 C 6.0000 0 12.011 -18.924425 10.079615 0.000411 40 C 6.0000 0 12.011 -19.942262 7.893973 0.000435 41 C 6.0000 0 12.011 -21.218489 0.815395 0.000371 42 C 6.0000 0 12.011 -19.811076 -6.242589 0.000124 43 C 6.0000 0 12.011 -16.029287 -12.369834 -0.000185 44 C 6.0000 0 12.011 -10.462914 -16.943560 -0.000401 45 C 6.0000 0 12.011 -3.785502 -19.656425 -0.000426 46 C 6.0000 0 12.011 3.396520 -20.190629 -0.000249 47 C 6.0000 0 12.011 8.105521 -19.197361 -0.000072 48 C 6.0000 0 12.011 14.394738 -15.700725 0.000212 49 C 6.0000 0 12.011 18.947239 -10.134164 0.000413 50 C 6.0000 0 12.011 19.935436 -7.934866 0.000437 51 C 6.0000 0 12.011 21.125932 -0.840107 0.000372 52 C 6.0000 0 12.011 19.705304 6.217569 0.000128 53 C 6.0000 0 12.011 15.991974 12.389282 -0.000181 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.811438399743 0.00000000 0.00000000 C 2 1 0 3.812290697196 161.52204185 0.00000000 C 3 2 1 3.811828475970 161.60412733 0.00000000 C 4 3 2 3.811513183681 161.20288084 0.00000000 C 5 4 3 3.808517808634 159.89768831 0.00000000 C 6 5 4 5.048863686335 154.90772858 0.00000000 C 7 6 5 3.806538526484 153.90395405 0.00000000 C 8 7 6 6.288758801555 152.03658127 0.00000000 C 9 8 7 3.812296259244 154.22084810 0.00000000 C 10 9 8 3.814294080841 162.63833655 0.00000000 C 11 10 9 3.811653991285 162.19840226 0.00000000 C 12 11 10 3.810254250785 160.57747207 0.00000000 C 13 12 11 3.807538335763 159.19526073 0.00000000 C 14 13 12 5.049251874013 154.47263068 0.00000000 C 15 14 13 3.807745602028 154.48364577 0.00000000 C 16 15 14 2.546567675113 162.78996692 0.00000000 C 1 2 3 1.275710818436 6.28866660 180.00002644 C 17 16 15 1.275119204056 169.91778596 0.00000000 C 15 14 13 1.275867215668 161.49025010 0.00000000 C 14 13 12 1.275828629609 165.57770810 0.00000000 C 13 12 11 1.275686325148 166.26875646 0.00000000 C 12 11 10 1.276778393939 167.22204366 0.00000000 C 11 10 9 1.275418716146 168.34244650 0.00000000 C 10 9 8 1.275325056679 168.21769576 0.00000000 C 9 8 7 1.275763628742 160.35019771 0.00000000 C 9 8 7 2.546883620937 10.09582815 179.99909994 C 8 7 6 1.275183239366 165.72837517 0.00000000 C 7 6 5 1.275952173271 161.14218963 0.00000000 C 6 5 4 1.275869427869 166.00233259 0.00000000 C 5 4 3 1.275587720202 166.75501484 0.00000000 C 4 3 2 1.276821373291 167.59562745 0.00000000 C 3 2 1 1.275355264551 167.72231541 0.00000000 C 2 1 18 1.275447554498 167.62250276 179.99999042 C 3 2 1 1.275551645630 6.02347900 180.00007154 C 18 1 19 1.275378325494 173.64321678 0.00000000 C 1 2 3 1.275223434217 167.48105414 0.00000000 C 16 15 14 1.275243589424 166.20423683 0.00000000 C 20 15 14 1.275255033648 173.01662965 0.00000000 C 15 14 13 1.275514134290 11.19709828 180.00000699 C 21 14 22 1.275564818430 172.64804697 0.00000000 C 14 13 12 1.275634271575 7.12754052 180.00090325 C 23 12 24 1.274961433274 173.46949583 0.00000000 C 12 11 10 1.275165742174 6.20920447 180.00117488 C 11 10 9 1.275462505986 5.57845223 180.00007026 C 26 9 8 1.275273984827 173.76274671 0.00000000 C 9 8 7 1.275161651931 13.39581765 179.99906115 C 27 9 47 1.275056774699 170.06348751 180.00000000 C 29 7 6 1.275188884090 172.79872673 0.00000000 C 7 6 5 1.275453794811 11.26553937 180.00001444 C 30 6 31 1.275459315207 172.71664774 0.00000000 C 6 5 4 1.275537148883 6.92556098 180.00085878 C 32 4 33 1.274862494656 173.72212385 0.00000000 C 4 3 2 1.275084377331 6.13757024 180.00128878 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.202574751825 0.00000000 0.00000000 C 2 1 0 7.204185360596 161.52204185 0.00000000 C 3 2 1 7.203311889066 161.60412733 0.00000000 C 4 3 2 7.202716072988 161.20288084 0.00000000 C 5 4 3 7.197055634480 159.89768831 0.00000000 C 6 5 4 9.540969654674 154.90772858 0.00000000 C 7 6 5 7.193315333274 153.90395405 0.00000000 C 8 7 6 11.884031857227 152.03658127 0.00000000 C 9 8 7 7.204195871344 154.22084810 0.00000000 C 10 9 8 7.207971207027 162.63833655 0.00000000 C 11 10 9 7.202982160796 162.19840226 0.00000000 C 12 11 10 7.200337034592 160.57747207 0.00000000 C 13 12 11 7.195204698998 159.19526073 0.00000000 C 14 13 12 9.541703223073 154.47263068 0.00000000 C 15 14 13 7.195596375476 154.48364577 0.00000000 C 16 15 14 4.812315487460 162.78996692 0.00000000 C 1 2 3 2.410744072925 6.28866660 180.00002644 C 17 16 15 2.409626083769 169.91778596 0.00000000 C 15 14 13 2.411039620861 161.49025010 0.00000000 C 14 13 12 2.410966703777 165.57770810 0.00000000 C 13 12 11 2.410697787319 166.26875646 0.00000000 C 12 11 10 2.412761498252 167.22204366 0.00000000 C 11 10 9 2.410192079594 168.34244650 0.00000000 C 10 9 8 2.410015088851 168.21769576 0.00000000 C 9 8 7 2.410843869940 160.35019771 0.00000000 C 9 8 7 4.812912538540 10.09582815 179.99909994 C 8 7 6 2.409747092969 165.72837517 0.00000000 C 7 6 5 2.411200167464 161.14218963 0.00000000 C 6 5 4 2.411043801316 166.00233259 0.00000000 C 5 4 3 2.410511450975 166.75501484 0.00000000 C 4 3 2 2.412842717458 167.59562745 0.00000000 C 3 2 1 2.410072173455 167.72231541 0.00000000 C 2 1 18 2.410246576182 167.62250276 179.99999042 C 3 2 1 2.410443279913 6.02347900 180.00007154 C 18 1 19 2.410115752324 173.64321678 0.00000000 C 1 2 3 2.409823050229 167.48105414 0.00000000 C 16 15 14 2.409861138049 166.20423683 0.00000000 C 20 15 14 2.409882764500 173.01662965 0.00000000 C 15 14 13 2.410372393753 11.19709828 180.00000699 C 21 14 22 2.410468172897 172.64804697 0.00000000 C 14 13 12 2.410599420321 7.12754052 180.00090325 C 23 12 24 2.409327940200 173.46949583 0.00000000 C 12 11 10 2.409714028067 6.20920447 180.00117488 C 11 10 9 2.410274830398 5.57845223 180.00007026 C 26 9 8 2.409918577038 173.76274671 0.00000000 C 9 8 7 2.409706298627 13.39581765 179.99906115 C 27 9 47 2.409508109383 170.06348751 180.00000000 C 29 7 6 2.409757759951 172.79872673 0.00000000 C 7 6 5 2.410258368663 11.26553937 180.00001444 C 30 6 31 2.410268800700 172.71664774 0.00000000 C 6 5 4 2.410415885031 6.92556098 180.00085878 C 32 4 33 2.409140973307 173.72212385 0.00000000 C 4 3 2 2.409560270797 6.13757024 180.00128878 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29149 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71645 la=0 lb=0: 8324 shell pairs la=1 lb=0: 11550 shell pairs la=1 lb=1: 4069 shell pairs la=2 lb=0: 2832 shell pairs la=2 lb=1: 2104 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.19 MB left = 7453.81 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.330435580355 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.801e-11 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.960e-06 Time for construction of square roots ... 0.153 sec Total time needed ... 0.311 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327379 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 11.9 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8254859970584221 0.00e+00 1.91e-04 5.36e-04 5.19e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8256453351978053 -1.59e-04 1.66e-04 4.29e-04 3.66e-03 0.700 2.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -2055.8257596385756187 -1.14e-04 4.05e-04 9.34e-04 2.56e-03 1.9 *** Restarting incremental Fock matrix formation *** 4 -2055.8260264662312693 -2.67e-04 4.14e-05 1.36e-04 4.94e-05 1.4 5 -2055.8260259184562528 5.48e-07 2.53e-05 7.58e-05 1.07e-04 1.2 6 -2055.8260266555580529 -7.37e-07 1.25e-05 5.57e-05 1.67e-05 1.2 7 -2055.8260266172947013 3.83e-08 8.50e-06 4.66e-05 1.72e-05 1.6 8 -2055.8260266826600855 -6.54e-08 6.00e-06 2.96e-05 5.45e-06 1.5 9 -2055.8260266693905578 1.33e-08 4.08e-06 2.33e-05 1.14e-05 1.3 10 -2055.8260266871402564 -1.77e-08 1.90e-06 8.15e-06 1.32e-06 1.4 11 -2055.8260266857496390 1.39e-09 1.30e-06 5.83e-06 3.39e-06 1.4 12 -2055.8260266875477100 -1.80e-09 8.09e-07 4.17e-06 6.84e-07 1.5 13 -2055.8260266872393913 3.08e-10 5.79e-07 2.66e-06 1.37e-06 1.6 14 -2055.8260266875959132 -3.57e-10 3.19e-07 1.46e-06 2.50e-07 1.6 15 -2055.8260266875740854 2.18e-11 2.24e-07 9.86e-07 6.20e-07 1.7 16 -2055.8260266876277456 -5.37e-11 9.75e-08 3.30e-07 5.21e-08 1.9 17 -2055.8260266876213791 6.37e-12 5.99e-08 2.16e-07 1.41e-07 1.9 18 -2055.8260266876168316 4.55e-12 5.59e-08 1.32e-07 1.98e-08 1.9 19 -2055.8260266876141031 2.73e-12 3.02e-08 8.02e-08 4.74e-08 1.9 20 -2055.8260266876231981 -9.09e-12 1.39e-08 2.56e-08 6.61e-09 2.1 21 -2055.8260266876250171 -1.82e-12 1.25e-08 2.60e-08 6.65e-09 2.3 22 -2055.8260266876286551 -3.64e-12 1.42e-08 2.96e-08 4.65e-09 2.1 23 -2055.8260266876268361 1.82e-12 8.93e-09 1.75e-08 3.26e-09 2.1 *** Restarting incremental Fock matrix formation *** 24 -2055.8260266876241076 2.73e-12 4.26e-09 8.96e-09 1.74e-09 2.6 25 -2055.8260266876259266 -1.82e-12 0.00e+00 0.00e+00 9.98e-10 1.3 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 26 -2055.8260266876259266 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.7 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82602668762593 Eh -55941.87022 eV Components: Nuclear Repulsion : 3317.33043558035479 Eh 90269.15035 eV Electronic Energy : -5373.15646226797980 Eh -146211.02056 eV One Electron Energy: -9352.92259522950008 Eh -254505.96265 eV Two Electron Energy: 3979.76613296151982 Eh 108294.94209 eV Virial components: Potential Energy : -4103.14542187458210 Eh -111652.26322 eV Kinetic Energy : 2047.31939518695640 Eh 55710.39300 eV Virial Ratio : 2.00415500948248 DFT components: N(Alpha) : 161.999999528653 electrons N(Beta) : 161.999999528653 electrons N(Total) : 323.999999057306 electrons E(X) : -280.284271705050 Eh E(C) : -10.570823103282 Eh E(XC) : -290.855094808332 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.5634e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9776e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 56 sec Finished LeanSCF after 56.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.4 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020639040 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811597 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843854130713 ------------------------- -------------------- ************************************************************ * 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 : 0.000000087 0.000021215 -0.000000001 2 C : 0.000006697 0.000019444 -0.000000002 3 C : 0.000012435 0.000016272 -0.000000002 4 C : 0.000017355 0.000011757 -0.000000000 5 C : 0.000021662 0.000005698 0.000000001 6 C : 0.000023738 -0.000002452 0.000000002 7 C : 0.000020338 -0.000014510 0.000000002 8 C : 0.000012793 -0.000019990 0.000000000 9 C : -0.000000401 -0.000021127 -0.000000001 10 C : -0.000006391 -0.000018248 -0.000000002 11 C : -0.000011778 -0.000015949 -0.000000002 12 C : -0.000017764 -0.000012384 -0.000000000 13 C : -0.000022459 -0.000005921 0.000000001 14 C : -0.000024213 0.000002773 0.000000002 15 C : -0.000019668 0.000014322 0.000000002 16 C : -0.000012446 0.000019300 0.000000000 17 C : -0.000007375 0.000021030 -0.000000000 18 C : 0.000002402 0.000020859 -0.000000002 19 C : -0.000004821 0.000021382 -0.000000000 20 C : -0.000017347 0.000016337 0.000000001 21 C : -0.000023902 0.000005907 0.000000002 22 C : -0.000023415 -0.000003192 0.000000001 23 C : -0.000019528 -0.000010511 0.000000000 24 C : -0.000013760 -0.000015050 -0.000000001 25 C : -0.000008046 -0.000017302 -0.000000002 26 C : -0.000002633 -0.000020362 -0.000000002 27 C : 0.000004638 -0.000021825 -0.000000001 28 C : 0.000010089 -0.000021037 0.000000000 29 C : 0.000017986 -0.000016755 0.000000001 30 C : 0.000023762 -0.000005540 0.000000002 31 C : 0.000022633 0.000003187 0.000000001 32 C : 0.000018892 0.000009936 0.000000000 33 C : 0.000014128 0.000014884 -0.000000001 34 C : 0.000008692 0.000018520 -0.000000002 35 C : 0.000010545 0.000017405 -0.000000002 36 C : 0.000004601 0.000020212 -0.000000002 37 C : -0.000002336 0.000021478 -0.000000001 38 C : -0.000009932 0.000020353 0.000000000 39 C : -0.000014951 0.000018018 0.000000001 40 C : -0.000021652 0.000011866 0.000000002 41 C : -0.000023060 0.000009005 0.000000002 42 C : -0.000024024 -0.000000267 0.000000002 43 C : -0.000021171 -0.000008368 0.000000001 44 C : -0.000015781 -0.000013888 -0.000000001 45 C : -0.000009796 -0.000016553 -0.000000002 46 C : -0.000004615 -0.000019315 -0.000000002 47 C : 0.000002042 -0.000021682 -0.000000001 48 C : 0.000007338 -0.000021620 -0.000000000 49 C : 0.000015482 -0.000018636 0.000000001 50 C : 0.000022131 -0.000011768 0.000000002 51 C : 0.000023258 -0.000008704 0.000000002 52 C : 0.000023361 0.000000443 0.000000002 53 C : 0.000020407 0.000007966 0.000000001 54 C : 0.000015769 0.000013388 -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 ... 0.0001643345 RMS gradient ... 0.0000129113 MAX gradient ... 0.0000242128 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000406999 -0.000164286 0.000000002 2 C : 0.000209187 -0.000076304 0.000000000 3 C : 0.000109459 0.000135254 -0.000000108 4 C : -0.000845332 0.001358044 0.000000049 5 C : 0.000041203 0.000154033 0.000000134 6 C : -0.000024482 -0.000055708 0.000000012 7 C : 0.000206904 0.000017657 0.000000058 8 C : -0.000314872 -0.000069258 -0.000000027 9 C : 0.000383082 0.000100725 0.000000000 10 C : -0.000201792 0.000101076 0.000000003 11 C : -0.000111695 -0.000175420 -0.000000105 12 C : 0.000805278 -0.001458731 0.000000052 13 C : -0.000046105 -0.000145209 0.000000144 14 C : -0.000067496 0.000065451 0.000000021 15 C : -0.000112920 -0.000058895 0.000000043 16 C : 0.000318287 0.000060844 -0.000000023 17 C : 0.000438367 0.000147321 -0.000000073 18 C : 0.000294233 0.000070912 -0.000000143 19 C : -0.000502443 -0.000164886 0.000000015 20 C : 0.000419343 0.000212459 0.000000056 21 C : -0.000009104 0.000020799 0.000000001 22 C : -0.000023972 0.000276976 0.000000005 23 C : -0.000848579 0.001737283 0.000000077 24 C : 0.000294347 -0.000211755 0.000000042 25 C : 0.000325826 0.000004422 0.000000022 26 C : -0.000298991 -0.000063967 -0.000000138 27 C : 0.000511596 0.000150277 0.000000019 28 C : 0.000389863 0.000111799 0.000000075 29 C : -0.000430189 -0.000203542 0.000000067 30 C : 0.000018423 -0.000029288 0.000000005 31 C : 0.000013580 -0.000285336 0.000000004 32 C : 0.000825543 -0.001750557 0.000000082 33 C : -0.000299605 0.000228699 0.000000046 34 C : -0.000223673 0.000192019 0.000000001 35 C : 0.000049720 -0.000254315 0.000000006 36 C : -0.000227545 -0.000008230 -0.000000004 37 C : 0.000484064 0.000164485 0.000000127 38 C : -0.000384730 -0.000109457 0.000000073 39 C : -0.000290490 -0.000128841 -0.000000098 40 C : -0.000144984 0.000192327 0.000000018 41 C : -0.000017407 -0.000003632 0.000000004 42 C : -0.000028781 -0.000101016 0.000000002 43 C : 0.000207709 -0.000772861 -0.000000164 44 C : -0.000335052 0.000404976 -0.000000089 45 C : -0.000047720 0.000282144 0.000000006 46 C : 0.000220713 -0.000024065 -0.000000004 47 C : -0.000497614 -0.000154303 0.000000111 48 C : -0.000441980 -0.000152777 -0.000000079 49 C : 0.000312126 0.000125748 -0.000000112 50 C : 0.000110913 -0.000167515 0.000000012 51 C : 0.000029854 0.000006922 0.000000005 52 C : 0.000043811 0.000103356 0.000000000 53 C : -0.000199716 0.000769522 -0.000000155 54 C : 0.000320838 -0.000405373 -0.000000078 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000227 0.0000000489 -0.0002834328 Norm of the Cartesian gradient ... 0.0043806144 RMS gradient ... 0.0003441736 MAX gradient ... 0.0017505572 ------- TIMINGS ------- Total SCF gradient time .... 1.272 sec Densities .... 0.032 sec ( 2.5%) One electron gradient .... 0.076 sec ( 6.0%) RI-J Coulomb gradient .... 0.373 sec ( 29.4%) XC gradient .... 0.672 sec ( 52.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843854131 Eh Current gradient norm .... 0.004380614 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 .... 0.988951219 Lowest eigenvalues of augmented Hessian: -0.000028275 0.000808627 0.009999997 0.009999999 0.009999999 Length of the computed step .... 0.149897496 The final length of the internal step .... 0.149897496 Converting the step to Cartesian space: Initial RMS(Int)= 0.0112989489 Transforming coordinates: Iter 0: RMS(Cart)= 0.0234036635 RMS(Int)= 0.0112984383 Iter 5: RMS(Cart)= 0.0000002043 RMS(Int)= 0.0000000274 done Storing new coordinates .... done The predicted energy change is .... -0.000014455 Previously predicted energy change .... -0.000012841 Actually observed energy change .... -0.000018955 Ratio of predicted to observed change .... 1.476148516 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000189546 0.0000050000 NO RMS gradient 0.0002110114 0.0001000000 NO MAX gradient 0.0014267842 0.0003000000 NO RMS step 0.0112989489 0.0020000000 NO MAX step 0.0929369057 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0492 Max(Angles) 0.24 Max(Dihed) 0.01 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0443 0.000017 -0.0072 11.0371 2. B(C 6,C 0) 19.8217 0.000065 -0.0190 19.8027 3. B(C 6,C 3) 11.9891 0.000028 0.0069 11.9959 4. B(C 13,C 3) 20.7566 0.000033 -0.0056 20.7510 5. B(C 13,C 6) 22.0779 0.000126 -0.0492 22.0287 6. B(C 13,C 0) 13.9798 -0.000012 0.0082 13.9881 7. B(C 17,C 0) 1.2757 0.000101 -0.0000 1.2757 8. B(C 18,C 16) 1.2751 -0.000259 0.0002 1.2753 9. B(C 19,C 14) 1.2759 0.000244 -0.0005 1.2753 10. B(C 20,C 13) 1.2758 0.000248 -0.0006 1.2752 11. B(C 21,C 12) 1.2757 0.000425 0.0004 1.2760 12. B(C 22,C 11) 1.2768 0.001427 -0.0004 1.2764 13. B(C 23,C 10) 1.2754 -0.000068 0.0000 1.2754 14. B(C 24,C 6) 14.1097 -0.000007 -0.0077 14.1021 15. B(C 24,C 3) 20.3521 -0.000090 0.0426 20.3947 16. B(C 24,C 0) 20.6819 -0.000089 0.0372 20.7191 17. B(C 24,C 13) 13.1360 0.000020 -0.0041 13.1319 18. B(C 24,C 9) 1.2753 -0.000153 -0.0000 1.2753 19. B(C 25,C 8) 1.2758 0.000129 -0.0001 1.2757 20. B(C 27,C 7) 1.2752 -0.000200 0.0003 1.2755 21. B(C 28,C 6) 1.2760 0.000232 -0.0005 1.2754 22. B(C 29,C 5) 1.2759 0.000156 -0.0006 1.2753 23. B(C 30,C 4) 1.2756 0.000396 0.0004 1.2760 24. B(C 31,C 3) 1.2768 0.001411 -0.0004 1.2765 25. B(C 32,C 2) 1.2754 -0.000081 0.0000 1.2754 26. B(C 33,C 1) 1.2754 -0.000186 -0.0000 1.2754 27. B(C 34,C 33) 1.2756 0.000103 0.0000 1.2756 28. B(C 34,C 2) 1.2756 -0.000073 -0.0000 1.2755 29. B(C 35,C 17) 1.2754 -0.000185 0.0000 1.2754 30. B(C 35,C 1) 1.2755 0.000037 0.0000 1.2756 31. B(C 36,C 18) 1.2759 0.000266 -0.0002 1.2757 32. B(C 36,C 0) 1.2752 -0.000232 0.0001 1.2753 33. B(C 37,C 16) 1.2759 0.000204 -0.0003 1.2756 34. B(C 37,C 15) 1.2752 -0.000187 0.0003 1.2755 35. B(C 38,C 19) 1.2753 -0.000193 0.0004 1.2757 36. B(C 38,C 15) 1.2757 0.000114 -0.0003 1.2754 37. B(C 39,C 14) 1.2755 0.000116 0.0005 1.2760 38. B(C 40,C 39) 1.2759 0.000216 -0.0005 1.2753 39. B(C 40,C 20) 1.2756 0.000219 0.0006 1.2762 40. B(C 41,C 21) 1.2758 0.000154 -0.0005 1.2753 41. B(C 41,C 13) 1.2756 0.000259 0.0004 1.2761 42. B(C 42,C 22) 1.2750 -0.000507 0.0003 1.2753 43. B(C 42,C 12) 1.2760 0.000288 -0.0003 1.2757 44. B(C 43,C 23) 1.2759 0.000294 -0.0001 1.2757 45. B(C 43,C 11) 1.2752 -0.000235 0.0002 1.2754 46. B(C 44,C 24) 1.2756 0.000116 -0.0000 1.2756 47. B(C 44,C 10) 1.2755 -0.000075 -0.0000 1.2754 48. B(C 45,C 25) 1.2753 -0.000158 0.0000 1.2753 49. B(C 45,C 9) 1.2756 0.000068 0.0000 1.2756 50. B(C 46,C 26) 1.2759 0.000255 -0.0002 1.2758 51. B(C 46,C 8) 1.2752 -0.000254 0.0001 1.2753 52. B(C 47,C 27) 1.2759 0.000195 -0.0003 1.2757 53. B(C 47,C 26) 1.2751 -0.000274 0.0002 1.2753 54. B(C 48,C 28) 1.2752 -0.000211 0.0004 1.2756 55. B(C 48,C 7) 1.2758 0.000106 -0.0003 1.2755 56. B(C 49,C 6) 1.2755 0.000055 0.0005 1.2759 57. B(C 50,C 49) 1.2759 0.000143 -0.0005 1.2754 58. B(C 50,C 29) 1.2755 0.000128 0.0007 1.2761 59. B(C 51,C 30) 1.2758 0.000113 -0.0005 1.2753 60. B(C 51,C 5) 1.2755 0.000215 0.0004 1.2760 61. B(C 52,C 31) 1.2749 -0.000530 0.0003 1.2752 62. B(C 52,C 4) 1.2760 0.000255 -0.0003 1.2757 63. B(C 53,C 32) 1.2760 0.000299 -0.0001 1.2758 64. B(C 53,C 3) 1.2751 -0.000217 0.0002 1.2753 65. A(C 17,C 0,C 36) 173.77 0.000065 0.12 173.89 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.84 -0.000012 0.07 173.91 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000000 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.75 -0.000107 -0.08 173.67 70. L(C 31,C 3,C 53,C 52, 1) 173.73 0.000081 0.05 173.78 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.27 -0.000129 0.09 173.35 74. A(C 29,C 5,C 51) 172.93 -0.000048 0.13 173.06 75. A(C 28,C 6,C 49) 172.41 0.000125 -0.01 172.40 76. A(C 27,C 7,C 48) 173.00 0.000195 0.08 173.08 77. A(C 25,C 8,C 46) 173.75 -0.000015 0.08 173.82 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000000 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.24 0.000138 0.07 174.31 80. L(C 23,C 10,C 44,C 24, 1) 173.92 -0.000155 -0.04 173.88 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000000 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000000 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.43 -0.000202 0.05 173.49 84. L(C 21,C 12,C 42,C 41, 1) 173.03 -0.000079 0.08 173.11 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 172.71 0.000286 0.16 172.86 87. A(C 19,C 14,C 39) 172.69 -0.000168 -0.12 172.57 88. A(C 37,C 15,C 38) 173.23 0.000167 0.10 173.33 89. L(C 18,C 16,C 37,C 36, 1) 173.33 0.000025 0.13 173.46 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000000 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000000 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.64 -0.000095 -0.10 173.54 93. A(C 16,C 18,C 36) 173.49 0.000033 -0.03 173.46 94. A(C 14,C 19,C 38) 173.02 0.000132 0.20 173.22 95. A(C 13,C 20,C 40) 172.65 0.000098 0.01 172.66 96. A(C 12,C 21,C 41) 172.98 0.000119 0.05 173.03 97. A(C 11,C 22,C 42) 173.47 -0.000033 -0.01 173.46 98. A(C 10,C 23,C 43) 173.92 -0.000067 -0.00 173.91 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000000 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.42 0.000176 -0.05 174.37 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000000 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.76 -0.000112 -0.13 173.63 103. A(C 46,C 26,C 47) 173.36 -0.000051 -0.09 173.27 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000000 0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 172.98 -0.000002 -0.10 172.88 106. A(C 6,C 28,C 48) 172.80 0.000346 0.24 173.03 107. A(C 5,C 29,C 50) 172.72 -0.000125 0.03 172.75 108. A(C 4,C 30,C 51) 173.21 -0.000032 0.04 173.25 109. A(C 3,C 31,C 52) 173.72 0.000143 -0.02 173.70 110. A(C 2,C 32,C 53) 173.90 0.000057 -0.02 173.88 111. L(C 1,C 33,C 34,C 2, 1) 173.82 -0.000022 -0.13 173.69 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000000 -0.00 180.00 113. A(C 2,C 34,C 33) 174.05 0.000168 0.00 174.05 114. A(C 1,C 35,C 17) 173.85 0.000008 -0.07 173.78 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000000 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.46 -0.000084 -0.09 173.37 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000000 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.17 0.000013 -0.06 173.12 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000000 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.95 0.000039 -0.03 172.92 121. A(C 14,C 39,C 40) 172.47 -0.000388 0.03 172.50 122. A(C 20,C 40,C 39) 172.58 -0.000129 -0.02 172.56 123. A(C 13,C 41,C 21) 172.82 0.000198 -0.02 172.80 124. A(C 12,C 42,C 22) 173.12 -0.000184 -0.10 173.02 125. A(C 11,C 43,C 23) 173.73 -0.000111 -0.13 173.60 126. A(C 10,C 44,C 24) 174.42 0.000277 0.02 174.44 127. A(C 9,C 45,C 25) 174.09 0.000041 -0.08 174.01 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.40 -0.000163 -0.14 173.27 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000000 -0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.17 -0.000037 0.08 173.25 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.69 0.000138 -0.02 172.67 134. A(C 6,C 49,C 50) 172.38 -0.000228 0.08 172.46 135. A(C 29,C 50,C 49) 172.54 -0.000186 0.02 172.56 136. A(C 5,C 51,C 30) 173.01 -0.000071 -0.02 172.99 137. A(C 4,C 52,C 31) 173.37 -0.000128 -0.11 173.26 138. A(C 3,C 53,C 32) 173.84 0.000096 -0.15 173.69 139. D(C 18,C 16,C 15,C 38) -0.00 -0.000000 0.00 0.00 140. D(C 16,C 18,C 0,C 17) -0.00 -0.000001 0.00 0.00 141. D(C 14,C 19,C 15,C 37) -0.00 -0.000001 0.01 0.00 142. D(C 38,C 19,C 14,C 39) -0.00 -0.000000 0.00 0.00 143. D(C 40,C 20,C 13,C 41) 0.00 0.000000 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) -0.00 -0.000001 0.00 0.00 145. D(C 7,C 27,C 26,C 46) -0.00 -0.000000 0.00 0.00 146. D(C 6,C 28,C 7,C 27) -0.00 -0.000001 0.01 0.00 147. D(C 48,C 28,C 6,C 49) -0.00 -0.000000 0.00 0.00 148. D(C 50,C 29,C 5,C 51) 0.00 0.000000 -0.00 -0.00 149. D(C 33,C 34,C 32,C 53) 0.00 0.000000 -0.00 -0.00 150. D(C 2,C 34,C 1,C 35) 0.00 0.000000 -0.00 -0.00 151. D(C 17,C 35,C 33,C 34) 0.00 -0.000000 -0.00 -0.00 152. D(C 1,C 35,C 0,C 36) -0.00 -0.000000 0.00 0.00 153. D(C 15,C 37,C 18,C 36) -0.00 -0.000000 0.00 0.00 154. D(C 40,C 39,C 14,C 19) -0.00 -0.000000 0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000000 0.00 0.00 156. D(C 39,C 40,C 20,C 13) -0.00 -0.000000 -0.00 -0.00 157. D(C 13,C 41,C 21,C 12) 0.00 0.000000 -0.00 -0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000000 -0.00 -0.00 159. D(C 12,C 42,C 22,C 11) 0.00 0.000000 -0.00 -0.00 160. D(C 22,C 42,C 21,C 41) 0.00 0.000001 -0.01 -0.00 161. D(C 11,C 43,C 23,C 10) 0.00 0.000000 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.00 0.000001 -0.01 -0.00 163. D(C 24,C 44,C 23,C 43) 0.00 0.000000 -0.00 -0.00 164. D(C 10,C 44,C 9,C 45) 0.00 0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) 0.00 -0.000000 -0.00 -0.00 166. D(C 9,C 45,C 8,C 46) -0.00 -0.000000 0.00 0.00 167. D(C 26,C 47,C 7,C 48) -0.00 -0.000000 0.00 0.00 168. D(C 50,C 49,C 6,C 28) -0.00 -0.000000 0.00 0.00 169. D(C 49,C 50,C 29,C 5) -0.00 -0.000000 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000000 0.00 0.00 171. D(C 5,C 51,C 30,C 4) 0.00 0.000000 -0.00 -0.00 172. D(C 30,C 51,C 5,C 29) 0.00 0.000000 -0.00 -0.00 173. D(C 4,C 52,C 31,C 3) 0.00 0.000000 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.00 0.000001 -0.01 -0.00 175. D(C 3,C 53,C 32,C 2) 0.00 0.000000 -0.00 -0.00 176. D(C 32,C 53,C 31,C 52) 0.00 0.000001 -0.01 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.267 %) Internal coordinates : 0.000 s ( 0.644 %) B/P matrices and projection : 0.005 s (48.261 %) Hessian update/contruction : 0.001 s ( 5.658 %) Making the step : 0.003 s (24.416 %) Converting the step to Cartesian: 0.000 s ( 4.186 %) Storing new data : 0.000 s ( 0.368 %) Checking convergence : 0.000 s ( 0.929 %) Final printing : 0.002 s (15.271 %) Total time : 0.011 s Time for energy+gradient : 119.231 s Time for complete geometry iter : 132.117 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.492365 10.761721 0.000498 C 3.266068 10.130864 0.000692 C 6.628442 8.334904 0.000548 C 9.242810 5.561371 0.000125 C 10.816785 2.090777 -0.000347 C 11.103959 -1.707311 -0.000643 C 9.328356 -6.434269 -0.000571 C 6.568406 -9.055997 -0.000193 C 0.512834 -10.748207 0.000505 C -3.236878 -10.063156 0.000683 C -6.611707 -8.285983 0.000544 C -9.275124 -5.559636 0.000132 C -10.875151 -2.102348 -0.000341 C -11.145025 1.695979 -0.000638 C -9.310642 6.400295 -0.000569 C -6.535315 9.007392 -0.000201 C -4.248918 10.128613 0.000092 C 0.781384 10.691722 0.000601 C -3.023845 10.483105 0.000235 C -8.492383 7.378543 -0.000467 C -10.919183 2.951040 -0.000674 C -11.121080 -0.850233 -0.000470 C -9.942459 -4.471562 -0.000028 C -7.596146 -7.475068 0.000428 C -4.417946 -9.582085 0.000670 C -0.759590 -10.656709 0.000602 C 3.048056 -10.507182 0.000248 C 5.457231 -9.682180 -0.000046 C 8.519109 -7.420057 -0.000467 C 10.892574 -2.964944 -0.000678 C 11.063677 0.838922 -0.000474 C 9.897168 4.465396 -0.000036 C 7.598153 7.506509 0.000428 C 4.449310 9.654773 0.000681 C 5.573171 9.051428 0.000633 C 2.038895 10.478868 0.000666 C -1.765983 10.695737 0.000372 C -5.425856 9.636730 -0.000057 C -7.564145 8.253567 -0.000339 C -9.995870 5.323907 -0.000639 C -10.534523 4.167900 -0.000674 C -11.213162 0.421743 -0.000570 C -10.481005 -3.315589 -0.000187 C -8.489292 -6.564136 0.000290 C -5.546356 -8.987261 0.000624 C -2.013601 -10.424780 0.000661 C 1.787274 -10.702303 0.000382 C 4.276782 -10.165809 0.000105 C 7.596151 -8.300552 -0.000334 C 10.000315 -5.349617 -0.000643 C 10.523843 -4.186629 -0.000679 C 11.161775 -0.432649 -0.000574 C 10.426752 3.305377 -0.000194 C 8.474269 6.579069 0.000286 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.930435 20.336705 0.000942 1 C 6.0000 0 12.011 6.171973 19.144558 0.001308 2 C 6.0000 0 12.011 12.525939 15.750685 0.001036 3 C 6.0000 0 12.011 17.466380 10.509469 0.000237 4 C 6.0000 0 12.011 20.440761 3.950996 -0.000656 5 C 6.0000 0 12.011 20.983441 -3.226350 -0.001215 6 C 6.0000 0 12.011 17.628038 -12.159006 -0.001080 7 C 6.0000 0 12.011 12.412488 -17.113354 -0.000365 8 C 6.0000 0 12.011 0.969115 -20.311167 0.000954 9 C 6.0000 0 12.011 -6.116813 -19.016608 0.001291 10 C 6.0000 0 12.011 -12.494315 -15.658238 0.001027 11 C 6.0000 0 12.011 -17.527444 -10.506190 0.000249 12 C 6.0000 0 12.011 -20.551057 -3.972863 -0.000645 13 C 6.0000 0 12.011 -21.061045 3.204936 -0.001207 14 C 6.0000 0 12.011 -17.594564 12.094804 -0.001075 15 C 6.0000 0 12.011 -12.349956 17.021504 -0.000381 16 C 6.0000 0 12.011 -8.029291 19.140304 0.000174 17 C 6.0000 0 12.011 1.476603 20.204427 0.001137 18 C 6.0000 0 12.011 -5.714238 19.810197 0.000445 19 C 6.0000 0 12.011 -16.048279 13.943425 -0.000883 20 C 6.0000 0 12.011 -20.634265 5.576658 -0.001273 21 C 6.0000 0 12.011 -21.015796 -1.606707 -0.000888 22 C 6.0000 0 12.011 -18.788525 -8.450028 -0.000053 23 C 6.0000 0 12.011 -14.354636 -14.125832 0.000809 24 C 6.0000 0 12.011 -8.348708 -18.107517 0.001267 25 C 6.0000 0 12.011 -1.435418 -20.138262 0.001138 26 C 6.0000 0 12.011 5.759990 -19.855697 0.000469 27 C 6.0000 0 12.011 10.312673 -18.296668 -0.000086 28 C 6.0000 0 12.011 16.098783 -14.021876 -0.000882 29 C 6.0000 0 12.011 20.583982 -5.602932 -0.001282 30 C 6.0000 0 12.011 20.907319 1.585333 -0.000897 31 C 6.0000 0 12.011 18.702938 8.438376 -0.000067 32 C 6.0000 0 12.011 14.358427 14.185247 0.000809 33 C 6.0000 0 12.011 8.407977 18.244876 0.001288 34 C 6.0000 0 12.011 10.531768 17.104720 0.001195 35 C 6.0000 0 12.011 3.852954 19.802191 0.001258 36 C 6.0000 0 12.011 -3.337225 20.212014 0.000702 37 C 6.0000 0 12.011 -10.253382 18.210780 -0.000108 38 C 6.0000 0 12.011 -14.294163 15.596982 -0.000640 39 C 6.0000 0 12.011 -18.889456 10.060727 -0.001207 40 C 6.0000 0 12.011 -19.907363 7.876189 -0.001273 41 C 6.0000 0 12.011 -21.189805 0.796979 -0.001077 42 C 6.0000 0 12.011 -19.806228 -6.265555 -0.000354 43 C 6.0000 0 12.011 -16.042437 -12.404419 0.000549 44 C 6.0000 0 12.011 -10.481093 -16.983461 0.001178 45 C 6.0000 0 12.011 -3.805154 -19.699979 0.001249 46 C 6.0000 0 12.011 3.377458 -20.224422 0.000722 47 C 6.0000 0 12.011 8.081947 -19.210595 0.000198 48 C 6.0000 0 12.011 14.354646 -15.685770 -0.000632 49 C 6.0000 0 12.011 18.897856 -10.109311 -0.001215 50 C 6.0000 0 12.011 19.887181 -7.911581 -0.001282 51 C 6.0000 0 12.011 21.092698 -0.817589 -0.001085 52 C 6.0000 0 12.011 19.703706 6.246258 -0.000367 53 C 6.0000 0 12.011 16.014048 12.432638 0.000541 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.811009719079 0.00000000 0.00000000 C 2 1 0 3.811959080253 161.42012533 0.00000000 C 3 2 1 3.811483516687 161.41613565 0.00000000 C 4 3 2 3.810829376160 161.08719408 0.00000000 C 5 4 3 3.808928966142 159.92880133 0.00000000 C 6 5 4 5.049445415270 155.08823353 0.00000000 C 7 6 5 3.806676465791 154.11659493 0.00000000 C 8 7 6 6.287568987379 152.08409953 0.00000000 C 9 8 7 3.811775771360 154.03372592 0.00000000 C 10 9 8 3.814159451648 162.58229059 0.00000000 C 11 10 9 3.811398006104 162.10219859 0.00000000 C 12 11 10 3.809583575699 160.50356286 0.00000000 C 13 12 11 3.807902616938 159.22945099 0.00000000 C 14 13 12 5.049311454787 154.63331700 0.00000000 C 15 14 13 3.807807284306 154.51239403 0.00000000 C 16 15 14 2.546517083219 162.91295766 0.00000000 C 1 2 3 1.275671305451 6.38281751 179.99991402 C 17 16 15 1.275330857830 170.01579877 0.00000000 C 15 14 13 1.275349902439 161.39170387 0.00000000 C 14 13 12 1.275219079339 165.73500231 0.00000000 C 13 12 11 1.276038501481 166.27745216 0.00000000 C 12 11 10 1.276417370873 167.19047837 0.00000000 C 11 10 9 1.275422942913 168.29175981 0.00000000 C 10 9 8 1.275284378471 168.19146780 0.00000000 C 9 8 7 1.275709603744 160.27421482 0.00000000 C 9 8 7 2.546653218633 10.18203499 180.00257723 C 8 7 6 1.275465823016 165.87392734 0.00000000 C 7 6 5 1.275405461487 161.20480115 0.00000000 C 6 5 4 1.275274175390 166.13491361 0.00000000 C 5 4 3 1.275968759934 166.76162988 0.00000000 C 4 3 2 1.276458016800 167.53163572 0.00000000 C 3 2 1 1.275373122454 167.60196370 0.00000000 C 2 1 18 1.275431439780 167.61039347 180.00002013 C 3 2 1 1.275539908879 6.06813784 179.99978592 C 18 1 19 1.275398039967 173.53834550 0.00000000 C 1 2 3 1.275326370326 167.50592362 0.00000000 C 16 15 14 1.275525397894 166.35415541 0.00000000 C 16 15 14 1.275438062327 6.97950865 180.00406993 C 15 14 13 1.275988567169 11.17819852 179.99992672 C 40 15 20 1.275343248212 172.50282302 0.00000000 C 22 13 23 1.275304605504 173.02847010 0.00000000 C 23 12 24 1.275267103654 173.45835560 0.00000000 C 12 11 10 1.275363140711 6.29458859 179.99650121 C 11 10 9 1.275446494009 5.58418119 179.99975915 C 26 9 8 1.275277683381 173.63447275 0.00000000 C 9 8 7 1.275266384334 13.55002933 180.00268985 C 27 9 47 1.275266322869 169.90409578 180.00000362 C 8 7 6 1.275523048727 7.21097536 180.00434990 C 7 6 5 1.275930298610 11.19100748 179.99991022 C 50 7 29 1.275391844037 172.45640400 0.00000000 C 31 5 32 1.275349928170 173.25473753 0.00000000 C 32 4 33 1.275187688015 173.69858305 0.00000000 C 4 3 2 1.275289540070 6.24868740 179.99615617 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.201764662771 0.00000000 0.00000000 C 2 1 0 7.203558695393 161.42012533 0.00000000 C 3 2 1 7.202660010494 161.41613565 0.00000000 C 4 3 2 7.201423864044 161.08719408 0.00000000 C 5 4 3 7.197832609569 159.92880133 0.00000000 C 6 5 4 9.542068963044 155.08823353 0.00000000 C 7 6 5 7.193576000789 154.11659493 0.00000000 C 8 7 6 11.881783434282 152.08409953 0.00000000 C 9 8 7 7.203212291787 154.03372592 0.00000000 C 10 9 8 7.207716794722 162.58229059 0.00000000 C 11 10 9 7.202498418910 162.10219859 0.00000000 C 12 11 10 7.199069642355 160.50356286 0.00000000 C 13 12 11 7.195893090655 159.22945099 0.00000000 C 14 13 12 9.541815814418 154.63331700 0.00000000 C 15 14 13 7.195712938088 154.51239403 0.00000000 C 16 15 14 4.812219882636 162.91295766 0.00000000 C 1 2 3 2.410669404205 6.38281751 179.99991402 C 17 16 15 2.410026051438 170.01579877 0.00000000 C 15 14 13 2.410062040533 161.39170387 0.00000000 C 14 13 12 2.409814820702 165.73500231 0.00000000 C 13 12 11 2.411363304139 166.27745216 0.00000000 C 12 11 10 2.412079263530 167.19047837 0.00000000 C 11 10 9 2.410200067025 168.29175981 0.00000000 C 10 9 8 2.409938218177 168.19146780 0.00000000 C 9 8 7 2.410741777490 160.27421482 0.00000000 C 9 8 7 4.812477141285 10.18203499 180.00257723 C 8 7 6 2.410281098676 165.87392734 0.00000000 C 7 6 5 2.410167031918 161.20480115 0.00000000 C 6 5 4 2.409918937149 166.13491361 0.00000000 C 5 4 3 2.411231511715 166.76162988 0.00000000 C 4 3 2 2.412156073201 167.53163572 0.00000000 C 3 2 1 2.410105920001 167.60196370 0.00000000 C 2 1 18 2.410216123776 167.61039347 180.00002013 C 3 2 1 2.410421100668 6.06813784 179.99978592 C 18 1 19 2.410153007278 173.53834550 0.00000000 C 1 2 3 2.410017571283 167.50592362 0.00000000 C 16 15 14 2.410393678881 166.35415541 0.00000000 C 16 15 14 2.410228638577 6.97950865 180.00406993 C 15 14 13 2.411268941964 11.17819852 179.99992672 C 40 15 20 2.410049465866 172.50282302 0.00000000 C 22 13 23 2.409976441731 173.02847010 0.00000000 C 23 12 24 2.409905573505 173.45835560 0.00000000 C 12 11 10 2.410087057242 6.29458859 179.99650121 C 11 10 9 2.410244572146 5.58418119 179.99975915 C 26 9 8 2.409925566293 173.63447275 0.00000000 C 9 8 7 2.409904214187 13.55002933 180.00268985 C 27 9 47 2.409904098034 169.90409578 180.00000362 C 8 7 6 2.410389239598 7.21097536 180.00434990 C 7 6 5 2.411158830345 11.19100748 179.99991022 C 50 7 29 2.410141298666 172.45640400 0.00000000 C 31 5 32 2.410062089157 173.25473753 0.00000000 C 32 4 33 2.409755499696 173.69858305 0.00000000 C 4 3 2 2.409947972187 6.24868740 179.99615617 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29152 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71647 la=0 lb=0: 8324 shell pairs la=1 lb=0: 11546 shell pairs la=1 lb=1: 4068 shell pairs la=2 lb=0: 2838 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.20 MB left = 7453.80 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.236894332789 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.258e-10 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.960e-06 Time for construction of square roots ... 0.159 sec Total time needed ... 0.318 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327381 Total number of batches ... 5132 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.3 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8251525746413790 0.00e+00 2.22e-04 5.77e-04 6.19e-03 0.700 2.5 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8254162635907960 -2.64e-04 1.96e-04 4.47e-04 4.37e-03 0.700 2.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -2055.8256054133075850 -1.89e-04 4.79e-04 9.90e-04 3.06e-03 1.9 *** Restarting incremental Fock matrix formation *** 4 -2055.8260470205927959 -4.42e-04 4.58e-05 1.39e-04 7.86e-05 1.2 5 -2055.8260463555366186 6.65e-07 2.96e-05 8.66e-05 1.71e-04 1.1 6 -2055.8260473828190698 -1.03e-06 1.32e-05 5.60e-05 1.61e-05 1.2 7 -2055.8260473705954610 1.22e-08 8.28e-06 5.27e-05 1.44e-05 1.2 8 -2055.8260474186249667 -4.80e-08 5.43e-06 1.91e-05 4.07e-06 1.3 9 -2055.8260474090061507 9.62e-09 3.56e-06 1.54e-05 8.49e-06 5.6 10 -2055.8260474222483936 -1.32e-08 2.43e-06 1.14e-05 2.18e-06 1.6 11 -2055.8260474196808900 2.57e-09 1.65e-06 7.62e-06 4.30e-06 1.4 12 -2055.8260474228795829 -3.20e-09 9.53e-07 4.02e-06 7.00e-07 1.5 13 -2055.8260474224739482 4.06e-10 6.80e-07 2.82e-06 1.73e-06 1.8 14 -2055.8260474229732608 -4.99e-10 2.94e-07 1.19e-06 1.65e-07 2.1 15 -2055.8260474229314241 4.18e-11 2.06e-07 8.37e-07 4.48e-07 1.7 16 -2055.8260474229732608 -4.18e-11 1.00e-07 4.05e-07 4.83e-08 1.7 17 -2055.8260474229678039 5.46e-12 6.07e-08 2.65e-07 1.14e-07 1.8 18 -2055.8260474229869033 -1.91e-11 5.54e-08 1.19e-07 1.58e-08 1.9 19 -2055.8260474229723513 1.46e-11 2.65e-08 9.39e-08 3.54e-08 1.9 20 -2055.8260474229878128 -1.55e-11 2.29e-08 5.17e-08 8.70e-09 2.0 21 -2055.8260474229805368 7.28e-12 1.24e-08 2.78e-08 9.26e-09 2.0 22 -2055.8260474229850843 -4.55e-12 1.86e-08 4.95e-08 5.24e-09 2.3 23 -2055.8260474229878128 -2.73e-12 9.99e-09 2.18e-08 5.39e-09 2.1 *** Restarting incremental Fock matrix formation *** 24 -2055.8260474229668944 2.09e-11 3.44e-09 4.82e-09 1.23e-09 2.3 25 -2055.8260474229768988 -1.00e-11 0.00e+00 0.00e+00 1.00e-09 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 26 -2055.8260474229768988 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.3 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82604742297690 Eh -55941.87078 eV Components: Nuclear Repulsion : 3317.23689433278878 Eh 90266.60496 eV Electronic Energy : -5373.06294175576477 Eh -146208.47574 eV One Electron Energy: -9352.73545141929571 Eh -254500.87021 eV Two Electron Energy: 3979.67250966353049 Eh 108292.39447 eV Virial components: Potential Energy : -4103.14746613683110 Eh -111652.31885 eV Kinetic Energy : 2047.32141871385397 Eh 55710.44807 eV Virial Ratio : 2.00415402712607 DFT components: N(Alpha) : 161.999999521355 electrons N(Beta) : 161.999999521355 electrons N(Total) : 323.999999042711 electrons E(X) : -280.284693826238 Eh E(C) : -10.570837736631 Eh E(XC) : -290.855531562869 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.0599e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9993e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 1 sec Finished LeanSCF after 61.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020639379 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811597 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843875205146 ------------------------- -------------------- ************************************************************ * 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 : 0.000000018 0.000021230 0.000000004 2 C : 0.000006683 0.000019555 0.000000006 3 C : 0.000012562 0.000016423 0.000000005 4 C : 0.000017494 0.000011754 0.000000001 5 C : 0.000021632 0.000005586 -0.000000003 6 C : 0.000023542 -0.000002486 -0.000000005 7 C : 0.000020183 -0.000014366 -0.000000005 8 C : 0.000012831 -0.000019840 -0.000000001 9 C : -0.000000361 -0.000021267 0.000000004 10 C : -0.000006391 -0.000018309 0.000000005 11 C : -0.000011849 -0.000016019 0.000000005 12 C : -0.000017852 -0.000012374 0.000000001 13 C : -0.000022417 -0.000005826 -0.000000003 14 C : -0.000024032 0.000002775 -0.000000005 15 C : -0.000019644 0.000014307 -0.000000004 16 C : -0.000012399 0.000019145 -0.000000001 17 C : -0.000007413 0.000020912 0.000000000 18 C : 0.000002351 0.000020974 0.000000005 19 C : -0.000004893 0.000021356 0.000000001 20 C : -0.000017225 0.000016211 -0.000000003 21 C : -0.000023806 0.000005893 -0.000000005 22 C : -0.000023312 -0.000003099 -0.000000004 23 C : -0.000019617 -0.000010473 -0.000000000 24 C : -0.000013866 -0.000015102 0.000000004 25 C : -0.000008082 -0.000017356 0.000000005 26 C : -0.000002655 -0.000020549 0.000000005 27 C : 0.000004759 -0.000021963 0.000000002 28 C : 0.000010207 -0.000021008 -0.000000000 29 C : 0.000017821 -0.000016512 -0.000000004 30 C : 0.000023587 -0.000005534 -0.000000005 31 C : 0.000022547 0.000003070 -0.000000004 32 C : 0.000019018 0.000009905 -0.000000000 33 C : 0.000014287 0.000014991 0.000000004 34 C : 0.000008748 0.000018688 0.000000006 35 C : 0.000010634 0.000017542 0.000000005 36 C : 0.000004574 0.000020353 0.000000006 37 C : -0.000002419 0.000021513 0.000000002 38 C : -0.000009965 0.000020251 -0.000000000 39 C : -0.000014882 0.000017902 -0.000000002 40 C : -0.000021618 0.000011852 -0.000000005 41 C : -0.000023015 0.000008989 -0.000000005 42 C : -0.000023893 -0.000000214 -0.000000005 43 C : -0.000021243 -0.000008311 -0.000000002 44 C : -0.000015910 -0.000013952 0.000000003 45 C : -0.000009839 -0.000016591 0.000000005 46 C : -0.000004645 -0.000019448 0.000000005 47 C : 0.000002116 -0.000021881 0.000000003 48 C : 0.000007461 -0.000021644 0.000000001 49 C : 0.000015442 -0.000018450 -0.000000002 50 C : 0.000021955 -0.000011678 -0.000000005 51 C : 0.000023098 -0.000008674 -0.000000005 52 C : 0.000023230 0.000000361 -0.000000005 53 C : 0.000020503 0.000007892 -0.000000002 54 C : 0.000015958 0.000013495 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 ... 0.0001642900 RMS gradient ... 0.0000129078 MAX gradient ... 0.0000240324 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000392901 -0.000346239 -0.000000027 2 C : 0.000240082 -0.000223458 -0.000000038 3 C : 0.000226307 0.000049984 0.000000311 4 C : -0.000750904 0.001021635 -0.000000176 5 C : -0.000132284 0.000422756 -0.000000341 6 C : -0.000188953 -0.000620182 -0.000000044 7 C : -0.000071257 -0.000515921 -0.000000145 8 C : -0.000132977 0.000099062 0.000000054 9 C : 0.000360142 0.000279541 -0.000000028 10 C : -0.000253421 0.000235538 -0.000000036 11 C : -0.000230627 -0.000094003 0.000000303 12 C : 0.000699352 -0.001125476 -0.000000193 13 C : 0.000118793 -0.000395822 -0.000000369 14 C : 0.000141681 0.000638522 -0.000000062 15 C : 0.000104661 0.000485982 -0.000000116 16 C : 0.000136560 -0.000107800 0.000000042 17 C : 0.000245750 -0.000057676 0.000000176 18 C : 0.000370865 0.000171656 0.000000456 19 C : -0.000314181 -0.000076434 -0.000000012 20 C : 0.000173735 -0.000329379 -0.000000180 21 C : -0.000246158 -0.000808676 0.000000001 22 C : -0.000068570 0.000748945 -0.000000053 23 C : -0.000636812 0.001406864 -0.000000180 24 C : 0.000348535 -0.000215343 -0.000000126 25 C : 0.000309673 -0.000039397 -0.000000051 26 C : -0.000383727 -0.000158659 0.000000446 27 C : 0.000325318 0.000056789 -0.000000024 28 C : 0.000204719 -0.000089898 -0.000000188 29 C : -0.000175411 0.000342656 -0.000000218 30 C : 0.000239486 0.000798264 -0.000000009 31 C : 0.000065839 -0.000767920 -0.000000051 32 C : 0.000614264 -0.001404441 -0.000000191 33 C : -0.000353296 0.000228508 -0.000000137 34 C : -0.000166845 0.000284028 0.000000025 35 C : -0.000043740 -0.000250453 -0.000000025 36 C : -0.000315593 0.000060432 0.000000023 37 C : 0.000346048 0.000260987 -0.000000390 38 C : -0.000194785 0.000087921 -0.000000176 39 C : -0.000077232 0.000149993 0.000000303 40 C : -0.000353697 -0.000263463 -0.000000066 41 C : 0.000202534 0.000687367 -0.000000011 42 C : -0.000104198 -0.000598320 0.000000017 43 C : -0.000010370 -0.000582584 0.000000431 44 C : -0.000326120 0.000234141 0.000000280 45 C : 0.000040534 0.000262521 -0.000000019 46 C : 0.000316063 -0.000097620 0.000000024 47 C : -0.000361563 -0.000252277 -0.000000337 48 C : -0.000246806 0.000049015 0.000000191 49 C : 0.000106890 -0.000158172 0.000000338 50 C : 0.000324242 0.000276764 -0.000000050 51 C : -0.000185866 -0.000694338 -0.000000014 52 C : 0.000107048 0.000591915 0.000000018 53 C : 0.000021865 0.000571097 0.000000404 54 C : 0.000327308 -0.000228929 0.000000243 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000878 -0.0000001470 -0.0002959064 Norm of the Cartesian gradient ... 0.0043376823 RMS gradient ... 0.0003408005 MAX gradient ... 0.0014068640 ------- TIMINGS ------- Total SCF gradient time .... 1.277 sec Densities .... 0.032 sec ( 2.5%) One electron gradient .... 0.077 sec ( 6.1%) RI-J Coulomb gradient .... 0.374 sec ( 29.3%) XC gradient .... 0.677 sec ( 53.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843875205 Eh Current gradient norm .... 0.004337682 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 .... 0.984492173 Lowest eigenvalues of augmented Hessian: -0.000028798 0.000516091 0.009999997 0.009999999 0.009999999 Length of the computed step .... 0.178191875 The final length of the internal step .... 0.178191875 Converting the step to Cartesian space: Initial RMS(Int)= 0.0134317179 Transforming coordinates: Iter 0: RMS(Cart)= 0.0273122399 RMS(Int)= 0.0134311745 Iter 5: RMS(Cart)= 0.0000004517 RMS(Int)= 0.0000000609 done Storing new coordinates .... done The predicted energy change is .... -0.000014856 Previously predicted energy change .... -0.000014455 Actually observed energy change .... -0.000021074 Ratio of predicted to observed change .... 1.457901128 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000210744 0.0000050000 NO RMS gradient 0.0002144045 0.0001000000 NO MAX gradient 0.0011893890 0.0003000000 NO RMS step 0.0134317179 0.0020000000 NO MAX step 0.1089390350 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0576 Max(Angles) 0.18 Max(Dihed) 0.02 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0371 0.000009 -0.0080 11.0291 2. B(C 6,C 0) 19.8027 0.000058 -0.0222 19.7805 3. B(C 6,C 3) 11.9959 0.000040 0.0071 12.0030 4. B(C 13,C 3) 20.7510 0.000032 -0.0070 20.7441 5. B(C 13,C 6) 22.0286 0.000109 -0.0576 21.9710 6. B(C 13,C 0) 13.9881 -0.000009 0.0094 13.9975 7. B(C 17,C 0) 1.2757 0.000145 -0.0002 1.2755 8. B(C 18,C 16) 1.2753 -0.000135 0.0003 1.2756 9. B(C 19,C 14) 1.2753 -0.000091 -0.0005 1.2749 10. B(C 20,C 13) 1.2752 -0.000157 -0.0005 1.2747 11. B(C 21,C 12) 1.2760 0.000608 0.0001 1.2762 12. B(C 22,C 11) 1.2764 0.001189 -0.0009 1.2755 13. B(C 23,C 10) 1.2754 -0.000151 0.0001 1.2755 14. B(C 24,C 6) 14.1021 -0.000025 -0.0067 14.0954 15. B(C 24,C 3) 20.3946 -0.000088 0.0515 20.4462 16. B(C 24,C 0) 20.7191 -0.000093 0.0455 20.7646 17. B(C 24,C 13) 13.1320 0.000010 -0.0040 13.1280 18. B(C 24,C 9) 1.2753 -0.000175 0.0000 1.2753 19. B(C 25,C 8) 1.2757 0.000162 -0.0002 1.2755 20. B(C 27,C 7) 1.2755 -0.000062 0.0003 1.2758 21. B(C 28,C 6) 1.2754 -0.000107 -0.0005 1.2749 22. B(C 29,C 5) 1.2753 -0.000228 -0.0005 1.2748 23. B(C 30,C 4) 1.2760 0.000591 0.0001 1.2761 24. B(C 31,C 3) 1.2765 0.001161 -0.0009 1.2756 25. B(C 32,C 2) 1.2754 -0.000153 0.0001 1.2755 26. B(C 33,C 1) 1.2754 -0.000182 0.0001 1.2755 27. B(C 34,C 33) 1.2756 0.000093 -0.0000 1.2755 28. B(C 34,C 2) 1.2755 -0.000000 -0.0000 1.2755 29. B(C 35,C 17) 1.2754 -0.000210 0.0001 1.2755 30. B(C 35,C 1) 1.2756 0.000118 -0.0001 1.2755 31. B(C 36,C 18) 1.2757 0.000181 -0.0003 1.2754 32. B(C 36,C 0) 1.2753 -0.000187 0.0002 1.2755 33. B(C 37,C 16) 1.2756 0.000078 -0.0003 1.2753 34. B(C 37,C 15) 1.2755 -0.000057 0.0003 1.2758 35. B(C 38,C 19) 1.2757 0.000039 0.0004 1.2760 36. B(C 38,C 15) 1.2754 0.000001 -0.0003 1.2751 37. B(C 39,C 14) 1.2760 0.000343 0.0003 1.2763 38. B(C 40,C 39) 1.2753 -0.000057 -0.0004 1.2749 39. B(C 40,C 20) 1.2762 0.000673 0.0003 1.2766 40. B(C 41,C 21) 1.2753 -0.000141 -0.0004 1.2749 41. B(C 41,C 13) 1.2761 0.000464 0.0002 1.2762 42. B(C 42,C 22) 1.2753 -0.000357 0.0005 1.2758 43. B(C 42,C 12) 1.2757 0.000183 -0.0004 1.2752 44. B(C 43,C 23) 1.2757 0.000252 -0.0003 1.2754 45. B(C 43,C 11) 1.2754 -0.000141 0.0003 1.2757 46. B(C 44,C 24) 1.2756 0.000092 -0.0000 1.2755 47. B(C 44,C 10) 1.2754 -0.000012 -0.0000 1.2754 48. B(C 45,C 25) 1.2753 -0.000202 0.0001 1.2754 49. B(C 45,C 9) 1.2756 0.000138 -0.0001 1.2755 50. B(C 46,C 26) 1.2758 0.000183 -0.0003 1.2755 51. B(C 46,C 8) 1.2753 -0.000196 0.0002 1.2755 52. B(C 47,C 27) 1.2757 0.000079 -0.0003 1.2754 53. B(C 47,C 26) 1.2753 -0.000140 0.0003 1.2756 54. B(C 48,C 28) 1.2756 0.000029 0.0004 1.2760 55. B(C 48,C 7) 1.2755 0.000001 -0.0003 1.2752 56. B(C 49,C 6) 1.2759 0.000283 0.0003 1.2762 57. B(C 50,C 49) 1.2754 -0.000123 -0.0004 1.2750 58. B(C 50,C 29) 1.2761 0.000598 0.0004 1.2765 59. B(C 51,C 30) 1.2753 -0.000182 -0.0004 1.2750 60. B(C 51,C 5) 1.2760 0.000411 0.0002 1.2762 61. B(C 52,C 31) 1.2752 -0.000380 0.0005 1.2757 62. B(C 52,C 4) 1.2757 0.000142 -0.0004 1.2753 63. B(C 53,C 32) 1.2758 0.000263 -0.0003 1.2755 64. B(C 53,C 3) 1.2753 -0.000120 0.0003 1.2756 65. A(C 17,C 0,C 36) 173.89 0.000172 0.10 173.99 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000000 0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.91 0.000091 0.06 173.97 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000000 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.67 -0.000101 -0.05 173.62 70. L(C 31,C 3,C 53,C 52, 1) 173.78 0.000169 0.04 173.82 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000000 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000000 0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.35 -0.000032 0.09 173.44 74. A(C 29,C 5,C 51) 173.06 0.000037 0.11 173.17 75. A(C 28,C 6,C 49) 172.40 0.000039 0.00 172.40 76. A(C 27,C 7,C 48) 173.08 0.000227 0.05 173.14 77. A(C 25,C 8,C 46) 173.82 0.000106 0.06 173.89 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000000 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.31 0.000237 0.03 174.34 80. L(C 23,C 10,C 44,C 24, 1) 173.88 -0.000153 -0.02 173.85 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000000 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.49 -0.000117 0.07 173.56 84. L(C 21,C 12,C 42,C 41, 1) 173.11 0.000017 0.09 173.20 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000000 0.00 180.00 86. A(C 20,C 13,C 41) 172.86 0.000382 0.12 172.98 87. A(C 19,C 14,C 39) 172.57 -0.000307 -0.08 172.49 88. A(C 37,C 15,C 38) 173.33 0.000222 0.06 173.39 89. L(C 18,C 16,C 37,C 36, 1) 173.46 0.000150 0.11 173.56 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000000 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000000 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.54 -0.000197 -0.08 173.46 93. A(C 16,C 18,C 36) 173.46 -0.000009 -0.04 173.42 94. A(C 14,C 19,C 38) 173.22 0.000301 0.16 173.38 95. A(C 13,C 20,C 40) 172.66 0.000064 0.02 172.67 96. A(C 12,C 21,C 41) 173.03 0.000163 0.03 173.06 97. A(C 11,C 22,C 42) 173.46 -0.000015 -0.02 173.44 98. A(C 10,C 23,C 43) 173.91 -0.000077 -0.01 173.90 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000000 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.37 0.000158 -0.08 174.29 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000000 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.63 -0.000205 -0.10 173.53 103. A(C 46,C 26,C 47) 173.27 -0.000117 -0.08 173.19 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000001 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 172.88 -0.000061 -0.08 172.79 106. A(C 6,C 28,C 48) 173.03 0.000525 0.18 173.22 107. A(C 5,C 29,C 50) 172.75 -0.000148 0.04 172.79 108. A(C 4,C 30,C 51) 173.25 0.000010 0.03 173.28 109. A(C 3,C 31,C 52) 173.70 0.000152 -0.05 173.65 110. A(C 2,C 32,C 53) 173.88 0.000048 -0.04 173.84 111. L(C 1,C 33,C 34,C 2, 1) 173.69 -0.000087 -0.13 173.56 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000000 0.00 180.00 113. A(C 2,C 34,C 33) 174.05 0.000198 -0.04 174.01 114. A(C 1,C 35,C 17) 173.77 -0.000046 -0.08 173.70 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.37 -0.000186 -0.06 173.31 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000000 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.12 -0.000011 -0.05 173.06 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000000 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.92 0.000066 -0.03 172.89 121. A(C 14,C 39,C 40) 172.50 -0.000465 0.11 172.62 122. A(C 20,C 40,C 39) 172.56 -0.000226 0.01 172.57 123. A(C 13,C 41,C 21) 172.80 0.000164 -0.03 172.77 124. A(C 12,C 42,C 22) 173.02 -0.000281 -0.07 172.95 125. A(C 11,C 43,C 23) 173.60 -0.000199 -0.12 173.48 126. A(C 10,C 44,C 24) 174.44 0.000305 -0.05 174.39 127. A(C 9,C 45,C 25) 174.01 -0.000014 -0.09 173.92 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 -0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.27 -0.000268 -0.10 173.17 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000000 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.25 0.000059 0.08 173.33 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000000 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.67 0.000149 -0.02 172.65 134. A(C 6,C 49,C 50) 172.46 -0.000289 0.13 172.59 135. A(C 29,C 50,C 49) 172.56 -0.000265 0.05 172.61 136. A(C 5,C 51,C 30) 172.99 -0.000100 -0.01 172.98 137. A(C 4,C 52,C 31) 173.26 -0.000230 -0.08 173.18 138. A(C 3,C 53,C 32) 173.69 -0.000005 -0.16 173.53 139. D(C 18,C 16,C 15,C 38) 0.00 0.000001 -0.01 -0.01 140. D(C 16,C 18,C 0,C 17) 0.00 0.000002 -0.01 -0.01 141. D(C 14,C 19,C 15,C 37) 0.00 0.000002 -0.01 -0.01 142. D(C 38,C 19,C 14,C 39) 0.00 0.000001 -0.00 -0.00 143. D(C 40,C 20,C 13,C 41) -0.00 -0.000000 0.00 0.00 144. D(C 47,C 26,C 8,C 25) 0.00 0.000002 -0.01 -0.01 145. D(C 7,C 27,C 26,C 46) 0.00 0.000001 -0.01 -0.00 146. D(C 6,C 28,C 7,C 27) 0.00 0.000002 -0.02 -0.01 147. D(C 48,C 28,C 6,C 49) 0.00 0.000001 -0.00 -0.00 148. D(C 50,C 29,C 5,C 51) -0.00 -0.000000 0.00 0.00 149. D(C 33,C 34,C 32,C 53) -0.00 -0.000001 0.01 0.01 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000000 0.00 0.00 151. D(C 17,C 35,C 33,C 34) -0.00 0.000000 0.00 0.00 152. D(C 1,C 35,C 0,C 36) 0.00 0.000001 -0.01 -0.01 153. D(C 15,C 37,C 18,C 36) 0.00 0.000001 -0.01 -0.00 154. D(C 40,C 39,C 14,C 19) 0.00 0.000001 -0.00 -0.00 155. D(C 20,C 40,C 39,C 14) 0.00 0.000000 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) -0.00 -0.000001 0.00 0.00 158. D(C 21,C 41,C 13,C 20) -0.00 -0.000001 0.00 0.00 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000001 0.00 0.00 160. D(C 22,C 42,C 21,C 41) -0.00 -0.000002 0.02 0.01 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000001 0.00 0.00 162. D(C 23,C 43,C 22,C 42) -0.00 -0.000002 0.02 0.01 163. D(C 24,C 44,C 23,C 43) -0.00 -0.000001 0.01 0.01 164. D(C 10,C 44,C 9,C 45) -0.00 -0.000000 0.00 0.00 165. D(C 25,C 45,C 24,C 44) -0.00 0.000000 0.00 0.00 166. D(C 9,C 45,C 8,C 46) 0.00 0.000001 -0.01 -0.01 167. D(C 26,C 47,C 7,C 48) 0.00 0.000001 -0.01 -0.01 168. D(C 50,C 49,C 6,C 28) 0.00 0.000001 -0.00 -0.00 169. D(C 49,C 50,C 29,C 5) 0.00 0.000000 0.00 0.00 170. D(C 29,C 50,C 49,C 6) 0.00 0.000000 -0.00 -0.00 171. D(C 5,C 51,C 30,C 4) -0.00 -0.000001 0.00 0.00 172. D(C 30,C 51,C 5,C 29) -0.00 -0.000001 0.00 0.00 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000001 0.00 0.00 174. D(C 31,C 52,C 30,C 51) -0.00 -0.000002 0.02 0.01 175. D(C 3,C 53,C 32,C 2) -0.00 -0.000001 0.00 0.00 176. D(C 32,C 53,C 31,C 52) -0.00 -0.000002 0.02 0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.273 %) Internal coordinates : 0.000 s ( 0.682 %) B/P matrices and projection : 0.005 s (47.721 %) Hessian update/contruction : 0.001 s ( 5.667 %) Making the step : 0.003 s (24.552 %) Converting the step to Cartesian: 0.001 s ( 4.648 %) Storing new data : 0.000 s ( 0.355 %) Checking convergence : 0.000 s ( 0.919 %) Final printing : 0.002 s (15.146 %) Total time : 0.011 s Time for energy+gradient : 123.835 s Time for complete geometry iter : 136.907 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.479376 10.775146 -0.001402 C 3.280481 10.155690 -0.001975 C 6.644251 8.363238 -0.001579 C 9.251293 5.583301 -0.000378 C 10.807644 2.105987 0.000967 C 11.078175 -1.693336 0.001818 C 9.298551 -6.419683 0.001639 C 6.548183 -9.051535 0.000581 C 0.500520 -10.769143 -0.001421 C -3.249744 -10.090367 -0.001952 C -6.623094 -8.311082 -0.001566 C -9.278288 -5.577023 -0.000397 C -10.864728 -2.114619 0.000950 C -11.123090 1.684434 0.001806 C -9.287174 6.388540 0.001632 C -6.516595 9.000643 0.000601 C -4.233611 10.128630 -0.000232 C 0.794517 10.710694 -0.001704 C -3.009830 10.488575 -0.000642 C -8.469284 7.366513 0.001348 C -10.895981 2.938785 0.001911 C -11.106669 -0.861603 0.001318 C -9.941771 -4.487623 0.000058 C -7.605866 -7.498014 -0.001239 C -4.431121 -9.609935 -0.001921 C -0.772041 -10.681928 -0.001708 C 3.034792 -10.520189 -0.000677 C 5.440147 -9.683904 0.000164 C 8.491226 -7.406448 0.001348 C 10.863907 -2.950019 0.001924 C 11.048738 0.852856 0.001332 C 9.900978 4.485566 0.000079 C 7.613041 7.533610 -0.001238 C 4.465063 9.682778 -0.001951 C 5.589199 9.080010 -0.001816 C 2.052788 10.501608 -0.001894 C -1.753023 10.705798 -0.001034 C -5.409027 9.633936 0.000192 C -7.543327 8.244491 0.000989 C -9.971074 5.310964 0.001823 C -10.510235 4.155672 0.001918 C -11.195342 0.410232 0.001607 C -10.476465 -3.329323 0.000511 C -8.496673 -6.585204 -0.000848 C -5.558970 -9.014151 -0.001791 C -2.026527 -10.451932 -0.001883 C 1.775066 -10.720312 -0.001064 C 4.261946 -10.172142 -0.000266 C 7.572242 -8.291636 0.000978 C 9.968944 -5.333706 0.001835 C 10.493136 -4.171480 0.001931 C 11.141565 -0.418733 0.001619 C 10.425271 3.322590 0.000531 C 8.487259 6.604783 -0.000836 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.905889 20.362075 -0.002649 1 C 6.0000 0 12.011 6.199210 19.191473 -0.003733 2 C 6.0000 0 12.011 12.555814 15.804229 -0.002984 3 C 6.0000 0 12.011 17.482410 10.550910 -0.000715 4 C 6.0000 0 12.011 20.423488 3.979738 0.001827 5 C 6.0000 0 12.011 20.934717 -3.199942 0.003435 6 C 6.0000 0 12.011 17.571714 -12.131442 0.003098 7 C 6.0000 0 12.011 12.374273 -17.104923 0.001098 8 C 6.0000 0 12.011 0.945846 -20.350731 -0.002685 9 C 6.0000 0 12.011 -6.141126 -19.068031 -0.003688 10 C 6.0000 0 12.011 -12.515833 -15.705669 -0.002959 11 C 6.0000 0 12.011 -17.533423 -10.539046 -0.000750 12 C 6.0000 0 12.011 -20.531360 -3.996050 0.001796 13 C 6.0000 0 12.011 -21.019594 3.183119 0.003412 14 C 6.0000 0 12.011 -17.550216 12.072591 0.003083 15 C 6.0000 0 12.011 -12.314580 17.008751 0.001136 16 C 6.0000 0 12.011 -8.000365 19.140337 -0.000438 17 C 6.0000 0 12.011 1.501420 20.240279 -0.003219 18 C 6.0000 0 12.011 -5.687754 19.820534 -0.001214 19 C 6.0000 0 12.011 -16.004627 13.920693 0.002547 20 C 6.0000 0 12.011 -20.590419 5.553499 0.003612 21 C 6.0000 0 12.011 -20.988562 -1.628195 0.002491 22 C 6.0000 0 12.011 -18.787225 -8.480379 0.000110 23 C 6.0000 0 12.011 -14.373003 -14.169193 -0.002341 24 C 6.0000 0 12.011 -8.373605 -18.160146 -0.003629 25 C 6.0000 0 12.011 -1.458946 -20.185919 -0.003227 26 C 6.0000 0 12.011 5.734925 -19.880275 -0.001279 27 C 6.0000 0 12.011 10.280388 -18.299926 0.000310 28 C 6.0000 0 12.011 16.046092 -13.996158 0.002548 29 C 6.0000 0 12.011 20.529810 -5.574727 0.003637 30 C 6.0000 0 12.011 20.879089 1.611665 0.002517 31 C 6.0000 0 12.011 18.710137 8.476491 0.000150 32 C 6.0000 0 12.011 14.386562 14.236459 -0.002339 33 C 6.0000 0 12.011 8.437746 18.297799 -0.003686 34 C 6.0000 0 12.011 10.562056 17.158732 -0.003431 35 C 6.0000 0 12.011 3.879207 19.845164 -0.003579 36 C 6.0000 0 12.011 -3.312733 20.231026 -0.001954 37 C 6.0000 0 12.011 -10.221579 18.205501 0.000364 38 C 6.0000 0 12.011 -14.254822 15.579830 0.001868 39 C 6.0000 0 12.011 -18.842599 10.036268 0.003446 40 C 6.0000 0 12.011 -19.861465 7.853081 0.003624 41 C 6.0000 0 12.011 -21.156131 0.775225 0.003036 42 C 6.0000 0 12.011 -19.797650 -6.291508 0.000966 43 C 6.0000 0 12.011 -16.056384 -12.444233 -0.001603 44 C 6.0000 0 12.011 -10.504932 -17.034276 -0.003385 45 C 6.0000 0 12.011 -3.829581 -19.751289 -0.003558 46 C 6.0000 0 12.011 3.354389 -20.258454 -0.002010 47 C 6.0000 0 12.011 8.053911 -19.222562 -0.000502 48 C 6.0000 0 12.011 14.309464 -15.668922 0.001848 49 C 6.0000 0 12.011 18.838574 -10.079244 0.003467 50 C 6.0000 0 12.011 19.829153 -7.882955 0.003649 51 C 6.0000 0 12.011 21.054506 -0.791290 0.003059 52 C 6.0000 0 12.011 19.700907 6.278785 0.001004 53 C 6.0000 0 12.011 16.038595 12.481231 -0.001580 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.810544441955 0.00000000 0.00000000 C 2 1 0 3.811539634200 161.30390720 0.00000000 C 3 2 1 3.811130775820 161.21353785 0.00000000 C 4 3 2 3.809717514575 160.95027401 0.02490928 C 5 4 3 3.808942123312 159.96087302 0.00000000 C 6 5 4 5.050288806772 155.29412466 0.00000000 C 7 6 5 3.806726783452 154.37156192 0.00000000 C 8 7 6 6.286843978280 152.11660906 0.00000000 C 9 8 7 3.811196308053 153.88569624 0.00000000 C 10 9 8 3.813835716945 162.44956145 0.00000000 C 11 10 9 3.811186069685 161.97116853 0.00000000 C 12 11 10 3.808547835452 160.45518265 0.02421198 C 13 12 11 3.807827856023 159.27373557 0.00000000 C 14 13 12 5.049673148538 154.78978896 0.00000000 C 15 14 13 3.807780916064 154.63327144 0.00000000 C 16 15 14 2.546442803272 162.97967120 0.00000000 C 1 2 3 1.275522423963 6.45936416 180.00024067 C 17 16 15 1.275617628699 170.09665711 0.00000000 C 15 14 13 1.274902830147 161.41354822 0.00000000 C 14 13 12 1.274745243251 165.84682312 0.00000000 C 13 12 11 1.276159253652 166.31177748 0.00000000 C 12 11 10 1.275539878234 167.18129823 0.00000000 C 11 10 9 1.275508034662 168.20787981 0.00000000 C 10 9 8 1.275329821260 168.12895841 0.00000000 C 9 8 7 1.275546031078 160.22421119 0.00000000 C 9 8 7 2.546470278055 10.24472074 179.99280338 C 8 7 6 1.275787732536 165.97532150 0.00000000 C 7 6 5 1.274942160176 161.34458933 0.00000000 C 6 5 4 1.274818297264 166.25109312 0.00000000 C 5 4 3 1.276112054691 166.77825769 0.00000000 C 4 3 2 1.275583346275 167.45709739 0.00000000 C 3 2 1 1.275475200377 167.47655421 0.00000000 C 2 1 18 1.275491860516 167.59273178 179.99995087 C 3 2 1 1.275498251288 6.13926026 180.00057901 C 2 1 18 1.275495590492 6.38014037 0.00000000 C 19 17 16 1.275441386113 173.41605007 0.00000000 C 17 16 15 1.275274119725 3.46863201 179.99740495 C 16 15 14 1.275125698035 6.94324266 179.98860110 C 15 14 13 1.276278722045 11.08218597 180.00033385 C 40 15 20 1.274909975342 172.61601825 0.00000000 C 22 13 23 1.274922546228 173.05970981 0.00000000 C 13 12 11 1.275246548002 6.89105091 180.00772304 C 24 11 25 1.275444682138 173.90275810 0.00000000 C 11 10 9 1.275407101130 5.64325996 180.00066798 C 26 9 8 1.275395595912 173.53144757 359.97457234 C 9 8 7 1.275481434886 13.66112974 179.99248564 C 28 8 29 1.275356408115 172.79488975 0.00000000 C 8 7 6 1.275203389579 7.16146342 179.98785041 C 7 6 5 1.276233846024 11.05479838 180.00039032 C 50 7 29 1.274969343421 172.58870796 0.00000000 C 31 5 32 1.274972698159 173.28494871 0.00000000 C 5 4 3 1.275277806713 6.66426851 180.00780517 C 33 3 35 1.275529706196 173.84048514 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.200885416431 0.00000000 0.00000000 C 2 1 0 7.202766057224 161.30390720 0.00000000 C 3 2 1 7.201993426859 161.21353785 0.00000000 C 4 3 2 7.199322750151 160.95027401 0.02490928 C 5 4 3 7.197857473017 159.96087302 0.00000000 C 6 5 4 9.543662742007 155.29412466 0.00000000 C 7 6 5 7.193671087387 154.37156192 0.00000000 C 8 7 6 11.880413365642 152.11660906 0.00000000 C 9 8 7 7.202117264831 153.88569624 0.00000000 C 10 9 8 7.207105024793 162.44956145 0.00000000 C 11 10 9 7.202097917120 161.97116853 0.00000000 C 12 11 10 7.197112376942 160.45518265 0.02421198 C 13 12 11 7.195751812999 159.27373557 0.00000000 C 14 13 12 9.542499316552 154.78978896 0.00000000 C 15 14 13 7.195663109333 154.63327144 0.00000000 C 16 15 14 4.812079513879 162.97967120 0.00000000 C 1 2 3 2.410388058965 6.45936416 180.00024067 C 17 16 15 2.410567969844 170.09665711 0.00000000 C 15 14 13 2.409217196338 161.41354822 0.00000000 C 14 13 12 2.408919400263 165.84682312 0.00000000 C 13 12 11 2.411591492671 166.31177748 0.00000000 C 12 11 10 2.410421042757 167.18129823 0.00000000 C 11 10 9 2.410360867127 168.20787981 0.00000000 C 10 9 8 2.410024092604 168.12895841 0.00000000 C 9 8 7 2.410432669948 160.22421119 0.00000000 C 9 8 7 4.812131433694 10.24472074 179.99280338 C 8 7 6 2.410889419509 165.97532150 0.00000000 C 7 6 5 2.409291519322 161.34458933 0.00000000 C 6 5 4 2.409057452340 166.25109312 0.00000000 C 5 4 3 2.411502299561 166.77825769 0.00000000 C 4 3 2 2.410503185450 167.45709739 0.00000000 C 3 2 1 2.410298819321 167.47655421 0.00000000 C 2 1 18 2.410330302420 167.59273178 179.99995087 C 3 2 1 2.410342379229 6.13926026 180.00057901 C 2 1 18 2.410337351053 6.38014037 0.00000000 C 19 17 16 2.410234919622 173.41605007 0.00000000 C 17 16 15 2.409918831957 3.46863201 179.99740495 C 16 15 14 2.409638355612 6.94324266 179.98860110 C 15 14 13 2.411817255217 11.08218597 180.00033385 C 40 15 20 2.409230698801 172.61601825 0.00000000 C 22 13 23 2.409254454333 173.05970981 0.00000000 C 13 12 11 2.409866728953 6.89105091 180.00772304 C 24 11 25 2.410241148207 173.90275810 0.00000000 C 11 10 9 2.410170130394 5.64325996 180.00066798 C 26 9 8 2.410148388683 173.53144757 359.97457234 C 9 8 7 2.410310600836 13.66112974 179.99248564 C 28 8 29 2.410074334478 172.79488975 0.00000000 C 8 7 6 2.409785171352 7.16146342 179.98785041 C 7 6 5 2.411732451826 11.05479838 180.00039032 C 50 7 29 2.409342888210 172.58870796 0.00000000 C 31 5 32 2.409349227747 173.28494871 0.00000000 C 5 4 3 2.409925799355 6.66426851 180.00780517 C 33 3 35 2.410401820391 173.84048514 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29152 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71654 la=0 lb=0: 8324 shell pairs la=1 lb=0: 11548 shell pairs la=1 lb=1: 4062 shell pairs la=2 lb=0: 2842 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.20 MB left = 7453.80 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.225415480784 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.480e-10 Time for diagonalization ... 0.143 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.960e-06 Time for construction of square roots ... 0.160 sec Total time needed ... 0.319 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327376 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.0 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8249012915534877 0.00e+00 2.25e-04 4.42e-04 6.68e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8252453397458339 -3.44e-04 2.01e-04 3.68e-04 4.72e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8254918709549202 -2.47e-04 1.48e-04 2.57e-04 3.30e-03 0.700 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -2055.8256645272845162 -1.73e-04 3.52e-04 6.02e-04 2.31e-03 2.4 *** Restarting incremental Fock matrix formation *** 5 -2055.8260677235689400 -4.03e-04 2.98e-05 7.48e-05 6.97e-05 1.1 6 -2055.8260672728770260 4.51e-07 2.00e-05 4.06e-05 1.52e-04 1.1 7 -2055.8260679221516511 -6.49e-07 8.95e-06 2.55e-05 1.16e-05 1.3 8 -2055.8260679359341339 -1.38e-08 6.13e-06 1.55e-05 5.01e-06 1.6 9 -2055.8260679390773475 -3.14e-09 3.20e-06 9.55e-06 4.37e-06 1.3 10 -2055.8260679395184525 -4.41e-10 2.66e-06 7.19e-06 5.80e-06 1.4 11 -2055.8260679401314519 -6.13e-10 2.39e-06 7.03e-06 2.86e-06 1.5 12 -2055.8260679410818739 -9.50e-10 6.18e-07 2.65e-06 5.78e-07 1.5 13 -2055.8260679410609555 2.09e-11 4.79e-07 1.83e-06 9.46e-07 1.5 14 -2055.8260679411564524 -9.55e-11 2.93e-07 1.30e-06 3.57e-07 1.8 15 -2055.8260679411273486 2.91e-11 1.85e-07 7.21e-07 3.70e-07 1.6 16 -2055.8260679411773708 -5.00e-11 1.43e-07 5.56e-07 8.59e-08 1.9 17 -2055.8260679411600904 1.73e-11 7.76e-08 2.96e-07 2.35e-07 1.7 18 -2055.8260679411646379 -4.55e-12 7.54e-08 2.43e-07 4.84e-08 1.8 19 -2055.8260679411646379 0.00e+00 3.73e-08 1.25e-07 5.69e-08 1.8 ***Energy convergence achieved*** 20 -2055.8260679411591809 5.46e-12 4.22e-08 8.89e-08 1.52e-08 1.9 21 -2055.8260679411655474 -6.37e-12 2.04e-08 4.57e-08 3.00e-08 2.0 22 -2055.8260679411564524 9.09e-12 2.15e-08 3.28e-08 4.94e-09 2.0 23 -2055.8260679411619094 -5.46e-12 1.19e-08 1.83e-08 4.85e-09 2.2 24 -2055.8260679411682759 -6.37e-12 1.26e-08 2.41e-08 2.61e-09 2.2 *** Restarting incremental Fock matrix formation *** 25 -2055.8260679411791898 -1.09e-11 7.20e-09 1.38e-08 2.72e-09 4.1 26 -2055.8260679411591809 2.00e-11 4.40e-09 7.36e-09 1.93e-09 2.2 27 -2055.8260679411655474 -6.37e-12 2.59e-09 4.59e-09 1.41e-09 2.3 28 -2055.8260679411628189 2.73e-12 1.84e-09 3.09e-09 1.48e-09 2.9 29 -2055.8260679411655474 -2.73e-12 1.49e-09 2.48e-09 1.66e-09 2.5 30 -2055.8260679411500860 1.55e-11 6.73e-10 1.33e-09 1.27e-09 2.4 31 -2055.8260679411646379 -1.46e-11 0.00e+00 0.00e+00 9.97e-10 1.2 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 32 -2055.8260679411646379 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 32 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82606794116464 Eh -55941.87134 eV Components: Nuclear Repulsion : 3317.22541548078379 Eh 90266.29260 eV Electronic Energy : -5373.05148342194843 Eh -146208.16394 eV One Electron Energy: -9352.71242654728121 Eh -254500.24367 eV Two Electron Energy: 3979.66094312533278 Eh 108292.07973 eV Virial components: Potential Energy : -4103.15668397760328 Eh -111652.56968 eV Kinetic Energy : 2047.33061603643841 Eh 55710.69834 eV Virial Ratio : 2.00414952613817 DFT components: N(Alpha) : 161.999999506438 electrons N(Beta) : 161.999999506438 electrons N(Total) : 323.999999012877 electrons E(X) : -280.286608322701 Eh E(C) : -10.570906212489 Eh E(XC) : -290.857514535191 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.3111e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9688e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 11 sec Finished LeanSCF after 71.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020640359 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811608 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843896692799 ------------------------- -------------------- ************************************************************ * 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 : -0.000000065 0.000021240 -0.000000010 2 C : 0.000006676 0.000019676 -0.000000017 3 C : 0.000012698 0.000016582 -0.000000014 4 C : 0.000017651 0.000011764 -0.000000002 5 C : 0.000021614 0.000005469 0.000000009 6 C : 0.000023335 -0.000002540 0.000000014 7 C : 0.000020005 -0.000014192 0.000000013 8 C : 0.000012885 -0.000019715 0.000000004 9 C : -0.000000305 -0.000021386 -0.000000011 10 C : -0.000006421 -0.000018446 -0.000000016 11 C : -0.000011953 -0.000016103 -0.000000013 12 C : -0.000017924 -0.000012335 -0.000000003 13 C : -0.000022379 -0.000005721 0.000000009 14 C : -0.000023871 0.000002804 0.000000014 15 C : -0.000019570 0.000014229 0.000000013 16 C : -0.000012400 0.000019036 0.000000004 17 C : -0.000007458 0.000020825 -0.000000001 18 C : 0.000002300 0.000021079 -0.000000014 19 C : -0.000004965 0.000021341 -0.000000003 20 C : -0.000017131 0.000016066 0.000000010 21 C : -0.000023669 0.000005891 0.000000015 22 C : -0.000023228 -0.000003006 0.000000011 23 C : -0.000019687 -0.000010419 0.000000001 24 C : -0.000013969 -0.000015163 -0.000000010 25 C : -0.000008165 -0.000017498 -0.000000015 26 C : -0.000002642 -0.000020728 -0.000000014 27 C : 0.000004872 -0.000022060 -0.000000004 28 C : 0.000010331 -0.000020975 0.000000001 29 C : 0.000017694 -0.000016286 0.000000010 30 C : 0.000023369 -0.000005539 0.000000015 31 C : 0.000022469 0.000002936 0.000000011 32 C : 0.000019166 0.000009871 0.000000001 33 C : 0.000014456 0.000015117 -0.000000010 34 C : 0.000008801 0.000018882 -0.000000016 35 C : 0.000010730 0.000017717 -0.000000015 36 C : 0.000004541 0.000020480 -0.000000016 37 C : -0.000002494 0.000021526 -0.000000006 38 C : -0.000010014 0.000020183 0.000000001 39 C : -0.000014857 0.000017798 0.000000006 40 C : -0.000021483 0.000011778 0.000000014 41 C : -0.000022888 0.000008958 0.000000015 42 C : -0.000023796 -0.000000149 0.000000013 43 C : -0.000021287 -0.000008240 0.000000004 44 C : -0.000016056 -0.000013981 -0.000000007 45 C : -0.000009927 -0.000016709 -0.000000015 46 C : -0.000004655 -0.000019625 -0.000000015 47 C : 0.000002209 -0.000022022 -0.000000007 48 C : 0.000007566 -0.000021647 -0.000000002 49 C : 0.000015432 -0.000018273 0.000000007 50 C : 0.000021716 -0.000011547 0.000000015 51 C : 0.000022867 -0.000008620 0.000000015 52 C : 0.000023105 0.000000264 0.000000013 53 C : 0.000020600 0.000007815 0.000000005 54 C : 0.000016172 0.000013599 -0.000000007 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 ... 0.0001642447 RMS gradient ... 0.0000129043 MAX gradient ... 0.0000238712 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000187242 -0.000494374 0.000000061 2 C : 0.000108664 -0.000303156 0.000000209 3 C : 0.000246926 -0.000005809 -0.000000868 4 C : -0.000297199 0.000081728 0.000000864 5 C : -0.000268047 0.000481534 0.000000886 6 C : -0.000315116 -0.000858966 0.000000118 7 C : -0.000228006 -0.000864869 0.000000378 8 C : 0.000106331 0.000284246 -0.000000064 9 C : 0.000140866 0.000427982 0.000000088 10 C : -0.000140442 0.000294965 0.000000181 11 C : -0.000256807 -0.000028304 -0.000000844 12 C : 0.000222796 -0.000176542 0.000000943 13 C : 0.000250654 -0.000447604 0.000000959 14 C : 0.000301390 0.000891603 0.000000150 15 C : 0.000215578 0.000842507 0.000000329 16 C : -0.000104448 -0.000289756 -0.000000026 17 C : -0.000056985 -0.000292530 -0.000000375 18 C : 0.000241008 0.000266821 -0.000001342 19 C : 0.000029966 0.000054199 -0.000000094 20 C : -0.000077405 -0.000804663 0.000000561 21 C : -0.000381244 -0.001253061 -0.000000013 22 C : -0.000052812 0.000843671 0.000000165 23 C : -0.000035089 0.000331638 0.000000077 24 C : 0.000235677 -0.000075775 0.000000435 25 C : 0.000153538 -0.000010624 0.000000122 26 C : -0.000258234 -0.000252841 -0.000001350 27 C : -0.000019334 -0.000074318 -0.000000069 28 C : -0.000069606 -0.000317830 0.000000409 29 C : 0.000081884 0.000817035 0.000000668 30 C : 0.000363326 0.001246052 0.000000010 31 C : 0.000057197 -0.000865365 0.000000158 32 C : 0.000028904 -0.000316009 0.000000097 33 C : -0.000238451 0.000077950 0.000000468 34 C : 0.000016679 0.000291760 -0.000000130 35 C : -0.000153534 -0.000188750 0.000000051 36 C : -0.000212593 0.000091088 -0.000000119 37 C : 0.000018910 0.000303322 0.000001245 38 C : 0.000082839 0.000309207 0.000000378 39 C : 0.000154992 0.000425959 -0.000000909 40 C : -0.000413540 -0.000578847 0.000000161 41 C : 0.000321913 0.001058927 0.000000034 42 C : -0.000172150 -0.000786095 -0.000000052 43 C : -0.000301217 -0.000098653 -0.000001004 44 C : -0.000171097 -0.000086669 -0.000000936 45 C : 0.000148658 0.000176950 0.000000024 46 C : 0.000219350 -0.000123536 -0.000000115 47 C : -0.000032720 -0.000300625 0.000001100 48 C : 0.000057208 0.000282713 -0.000000417 49 C : -0.000122030 -0.000440712 -0.000000980 50 C : 0.000399999 0.000574243 0.000000134 51 C : -0.000307137 -0.001075347 0.000000039 52 C : 0.000161744 0.000775288 -0.000000063 53 C : 0.000310626 0.000084952 -0.000000935 54 C : 0.000194861 0.000095290 -0.000000796 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000002558 0.0000003227 -0.0003115765 Norm of the Cartesian gradient ... 0.0042639797 RMS gradient ... 0.0003350099 MAX gradient ... 0.0012530609 ------- TIMINGS ------- Total SCF gradient time .... 1.269 sec Densities .... 0.030 sec ( 2.3%) One electron gradient .... 0.078 sec ( 6.2%) RI-J Coulomb gradient .... 0.381 sec ( 30.0%) XC gradient .... 0.670 sec ( 52.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843896693 Eh Current gradient norm .... 0.004263980 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 .... 0.979325905 Lowest eigenvalues of augmented Hessian: -0.000030358 0.000356230 0.009999997 0.009999999 0.009999999 Length of the computed step .... 0.206559260 The final length of the internal step .... 0.206559260 Converting the step to Cartesian space: Initial RMS(Int)= 0.0155699901 Transforming coordinates: Iter 0: RMS(Cart)= 0.0314120800 RMS(Int)= 0.0155696129 Iter 5: RMS(Cart)= 0.0000007231 RMS(Int)= 0.0000001609 done Storing new coordinates .... done The predicted energy change is .... -0.000015827 Previously predicted energy change .... -0.000014856 Actually observed energy change .... -0.000021488 Ratio of predicted to observed change .... 1.446373011 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000214877 0.0000050000 NO RMS gradient 0.0001979059 0.0001000000 NO MAX gradient 0.0008157328 0.0003000000 NO RMS step 0.0155699901 0.0020000000 NO MAX step 0.1240421738 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0656 Max(Angles) 0.19 Max(Dihed) 0.05 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0291 -0.000002 -0.0084 11.0207 2. B(C 6,C 0) 19.7805 0.000038 -0.0249 19.7556 3. B(C 6,C 3) 12.0031 0.000032 0.0071 12.0102 4. B(C 13,C 3) 20.7441 0.000022 -0.0082 20.7358 5. B(C 13,C 6) 21.9709 0.000081 -0.0656 21.9053 6. B(C 13,C 0) 13.9975 -0.000004 0.0105 14.0080 7. B(C 17,C 0) 1.2755 0.000108 -0.0002 1.2753 8. B(C 18,C 16) 1.2756 0.000058 0.0002 1.2759 9. B(C 19,C 14) 1.2749 -0.000381 -0.0002 1.2747 10. B(C 20,C 13) 1.2747 -0.000478 -0.0002 1.2746 11. B(C 21,C 12) 1.2762 0.000490 -0.0001 1.2761 12. B(C 22,C 11) 1.2755 0.000314 -0.0010 1.2745 13. B(C 23,C 10) 1.2755 -0.000143 0.0001 1.2757 14. B(C 24,C 6) 14.0954 -0.000039 -0.0051 14.0904 15. B(C 24,C 3) 20.4461 -0.000094 0.0608 20.5069 16. B(C 24,C 0) 20.7646 -0.000100 0.0544 20.8190 17. B(C 24,C 13) 13.1280 -0.000008 -0.0035 13.1245 18. B(C 24,C 9) 1.2753 -0.000097 0.0001 1.2754 19. B(C 25,C 8) 1.2755 0.000107 -0.0002 1.2753 20. B(C 27,C 7) 1.2758 0.000127 0.0002 1.2760 21. B(C 28,C 6) 1.2749 -0.000387 -0.0002 1.2747 22. B(C 29,C 5) 1.2748 -0.000492 -0.0002 1.2747 23. B(C 30,C 4) 1.2761 0.000492 -0.0001 1.2760 24. B(C 31,C 3) 1.2756 0.000286 -0.0010 1.2746 25. B(C 32,C 2) 1.2755 -0.000134 0.0002 1.2756 26. B(C 33,C 1) 1.2755 -0.000074 0.0001 1.2756 27. B(C 34,C 33) 1.2755 0.000034 -0.0000 1.2755 28. B(C 34,C 2) 1.2755 0.000070 -0.0001 1.2754 29. B(C 35,C 17) 1.2755 -0.000111 0.0002 1.2757 30. B(C 35,C 1) 1.2755 0.000127 -0.0001 1.2754 31. B(C 36,C 18) 1.2754 0.000004 -0.0003 1.2752 32. B(C 36,C 0) 1.2755 -0.000041 0.0002 1.2758 33. B(C 37,C 16) 1.2753 -0.000094 -0.0003 1.2750 34. B(C 37,C 15) 1.2758 0.000117 0.0002 1.2761 35. B(C 38,C 19) 1.2760 0.000271 0.0002 1.2762 36. B(C 38,C 15) 1.2751 -0.000127 -0.0002 1.2749 37. B(C 39,C 14) 1.2763 0.000404 0.0000 1.2763 38. B(C 40,C 39) 1.2749 -0.000301 -0.0002 1.2747 39. B(C 40,C 20) 1.2766 0.000816 -0.0000 1.2765 40. B(C 41,C 21) 1.2749 -0.000356 -0.0002 1.2748 41. B(C 41,C 13) 1.2762 0.000436 -0.0001 1.2762 42. B(C 42,C 22) 1.2758 -0.000004 0.0005 1.2762 43. B(C 42,C 12) 1.2752 -0.000018 -0.0004 1.2749 44. B(C 43,C 23) 1.2754 0.000080 -0.0003 1.2751 45. B(C 43,C 11) 1.2757 0.000035 0.0003 1.2760 46. B(C 44,C 24) 1.2755 0.000019 -0.0001 1.2755 47. B(C 44,C 10) 1.2754 0.000053 -0.0001 1.2753 48. B(C 45,C 25) 1.2754 -0.000125 0.0002 1.2756 49. B(C 45,C 9) 1.2755 0.000130 -0.0001 1.2754 50. B(C 46,C 26) 1.2755 0.000023 -0.0003 1.2752 51. B(C 46,C 8) 1.2755 -0.000029 0.0002 1.2757 52. B(C 47,C 27) 1.2754 -0.000077 -0.0003 1.2751 53. B(C 47,C 26) 1.2756 0.000070 0.0003 1.2758 54. B(C 48,C 28) 1.2760 0.000276 0.0002 1.2762 55. B(C 48,C 7) 1.2752 -0.000113 -0.0002 1.2750 56. B(C 49,C 6) 1.2762 0.000375 0.0000 1.2763 57. B(C 50,C 49) 1.2750 -0.000326 -0.0002 1.2748 58. B(C 50,C 29) 1.2765 0.000795 -0.0000 1.2765 59. B(C 51,C 30) 1.2750 -0.000379 -0.0002 1.2748 60. B(C 51,C 5) 1.2762 0.000398 -0.0001 1.2761 61. B(C 52,C 31) 1.2757 -0.000019 0.0005 1.2762 62. B(C 52,C 4) 1.2753 -0.000050 -0.0004 1.2749 63. B(C 53,C 32) 1.2755 0.000091 -0.0003 1.2752 64. B(C 53,C 3) 1.2756 0.000043 0.0003 1.2759 65. A(C 17,C 0,C 36) 173.99 0.000247 0.06 174.05 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000001 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.97 0.000193 0.03 174.00 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000001 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.62 -0.000074 -0.03 173.58 70. L(C 31,C 3,C 53,C 52, 1) 173.82 0.000186 0.03 173.85 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000000 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.44 0.000106 0.07 173.52 74. A(C 29,C 5,C 51) 173.17 0.000160 0.09 173.26 75. A(C 28,C 6,C 49) 172.40 -0.000109 0.03 172.43 76. A(C 27,C 7,C 48) 173.14 0.000204 0.02 173.16 77. A(C 25,C 8,C 46) 173.89 0.000229 0.03 173.91 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000000 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.34 0.000274 -0.02 174.31 80. L(C 23,C 10,C 44,C 24, 1) 173.85 -0.000115 -0.01 173.84 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000001 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000000 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.56 0.000030 0.08 173.64 84. L(C 21,C 12,C 42,C 41, 1) 173.20 0.000132 0.08 173.28 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 172.98 0.000366 0.08 173.06 87. A(C 19,C 14,C 39) 172.50 -0.000386 -0.01 172.48 88. A(C 37,C 15,C 38) 173.39 0.000242 0.01 173.40 89. L(C 18,C 16,C 37,C 36, 1) 173.57 0.000262 0.07 173.64 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000001 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000001 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.46 -0.000274 -0.04 173.43 93. A(C 16,C 18,C 36) 173.42 -0.000054 -0.04 173.38 94. A(C 14,C 19,C 38) 173.38 0.000433 0.10 173.48 95. A(C 13,C 20,C 40) 172.67 -0.000016 0.03 172.70 96. A(C 12,C 21,C 41) 173.06 0.000177 0.01 173.07 97. A(C 11,C 22,C 42) 173.44 0.000038 -0.04 173.40 98. A(C 10,C 23,C 43) 173.90 -0.000049 -0.02 173.88 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000001 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.28 0.000065 -0.11 174.18 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000001 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.53 -0.000269 -0.07 173.47 103. A(C 46,C 26,C 47) 173.19 -0.000157 -0.06 173.14 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000001 0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 172.79 -0.000122 -0.05 172.75 106. A(C 6,C 28,C 48) 173.22 0.000580 0.11 173.32 107. A(C 5,C 29,C 50) 172.79 -0.000116 0.06 172.85 108. A(C 4,C 30,C 51) 173.28 0.000090 0.01 173.29 109. A(C 3,C 31,C 52) 173.65 0.000115 -0.08 173.57 110. A(C 2,C 32,C 53) 173.84 0.000020 -0.05 173.79 111. L(C 1,C 33,C 34,C 2, 1) 173.56 -0.000138 -0.11 173.46 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000001 -0.00 180.00 113. A(C 2,C 34,C 33) 174.01 0.000191 -0.09 173.92 114. A(C 1,C 35,C 17) 173.70 -0.000091 -0.07 173.63 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000000 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.31 -0.000268 -0.02 173.29 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000001 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.06 -0.000037 -0.05 173.02 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000000 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.89 0.000074 -0.03 172.87 121. A(C 14,C 39,C 40) 172.62 -0.000430 0.19 172.81 122. A(C 20,C 40,C 39) 172.57 -0.000285 0.06 172.63 123. A(C 13,C 41,C 21) 172.77 0.000063 -0.03 172.73 124. A(C 12,C 42,C 22) 172.95 -0.000299 -0.02 172.92 125. A(C 11,C 43,C 23) 173.48 -0.000226 -0.10 173.39 126. A(C 10,C 44,C 24) 174.39 0.000254 -0.12 174.28 127. A(C 9,C 45,C 25) 173.92 -0.000081 -0.09 173.83 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.17 -0.000322 -0.04 173.12 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000001 -0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.33 0.000160 0.07 173.39 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.65 0.000094 -0.01 172.64 134. A(C 6,C 49,C 50) 172.59 -0.000290 0.19 172.78 135. A(C 29,C 50,C 49) 172.61 -0.000276 0.09 172.70 136. A(C 5,C 51,C 30) 172.98 -0.000080 -0.01 172.97 137. A(C 4,C 52,C 31) 173.18 -0.000281 -0.05 173.13 138. A(C 3,C 53,C 32) 173.53 -0.000142 -0.14 173.39 139. D(C 18,C 16,C 15,C 38) -0.01 -0.000003 0.03 0.02 140. D(C 16,C 18,C 0,C 17) -0.01 -0.000005 0.04 0.03 141. D(C 14,C 19,C 15,C 37) -0.01 -0.000005 0.04 0.03 142. D(C 38,C 19,C 14,C 39) -0.00 -0.000003 0.00 0.00 143. D(C 40,C 20,C 13,C 41) 0.00 0.000001 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) -0.01 -0.000005 0.04 0.03 145. D(C 7,C 27,C 26,C 46) -0.01 -0.000003 0.02 0.01 146. D(C 6,C 28,C 7,C 27) -0.01 -0.000005 0.04 0.03 147. D(C 48,C 28,C 6,C 49) -0.00 -0.000003 0.00 0.00 148. D(C 50,C 29,C 5,C 51) 0.00 0.000001 -0.00 -0.00 149. D(C 33,C 34,C 32,C 53) 0.01 0.000004 -0.04 -0.03 150. D(C 2,C 34,C 1,C 35) 0.00 0.000000 -0.00 -0.00 151. D(C 17,C 35,C 33,C 34) 0.00 -0.000000 -0.00 -0.00 152. D(C 1,C 35,C 0,C 36) -0.01 -0.000004 0.03 0.02 153. D(C 15,C 37,C 18,C 36) -0.01 -0.000003 0.02 0.01 154. D(C 40,C 39,C 14,C 19) -0.00 -0.000002 0.00 0.00 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000001 0.00 0.00 156. D(C 39,C 40,C 20,C 13) -0.00 0.000000 -0.00 -0.00 157. D(C 13,C 41,C 21,C 12) 0.00 0.000002 -0.01 -0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000002 -0.00 -0.00 159. D(C 12,C 42,C 22,C 11) 0.00 0.000004 -0.01 -0.01 160. D(C 22,C 42,C 21,C 41) 0.01 0.000005 -0.05 -0.04 161. D(C 11,C 43,C 23,C 10) 0.00 0.000003 -0.01 -0.00 162. D(C 23,C 43,C 22,C 42) 0.01 0.000005 -0.05 -0.04 163. D(C 24,C 44,C 23,C 43) 0.01 0.000004 -0.04 -0.03 164. D(C 10,C 44,C 9,C 45) 0.00 0.000000 -0.00 -0.00 165. D(C 25,C 45,C 24,C 44) 0.00 -0.000000 -0.00 -0.00 166. D(C 9,C 45,C 8,C 46) -0.01 -0.000004 0.03 0.02 167. D(C 26,C 47,C 7,C 48) -0.01 -0.000003 0.03 0.02 168. D(C 50,C 49,C 6,C 28) -0.00 -0.000002 0.00 0.00 169. D(C 49,C 50,C 29,C 5) -0.00 0.000000 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000001 0.00 0.00 171. D(C 5,C 51,C 30,C 4) 0.00 0.000002 -0.00 -0.00 172. D(C 30,C 51,C 5,C 29) 0.00 0.000002 -0.01 -0.01 173. D(C 4,C 52,C 31,C 3) 0.00 0.000004 -0.01 -0.01 174. D(C 31,C 52,C 30,C 51) 0.01 0.000005 -0.05 -0.04 175. D(C 3,C 53,C 32,C 2) 0.00 0.000003 -0.01 -0.00 176. D(C 32,C 53,C 31,C 52) 0.01 0.000005 -0.05 -0.04 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.283 %) Internal coordinates : 0.000 s ( 0.619 %) B/P matrices and projection : 0.006 s (49.359 %) Hessian update/contruction : 0.001 s ( 5.530 %) Making the step : 0.003 s (23.631 %) Converting the step to Cartesian: 0.001 s ( 4.539 %) Storing new data : 0.000 s ( 0.354 %) Checking convergence : 0.000 s ( 0.938 %) Final printing : 0.002 s (14.739 %) Total time : 0.011 s Time for energy+gradient : 134.227 s Time for complete geometry iter : 147.415 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.465123 10.790467 0.003868 C 3.296279 10.183067 0.005544 C 6.661320 8.394033 0.004483 C 9.260806 5.607486 0.001133 C 10.798313 2.123069 -0.002642 C 11.050198 -1.677234 -0.005053 C 9.265022 -6.402785 -0.004629 C 6.525524 -9.046050 -0.001726 C 0.485986 -10.791317 0.003923 C -3.265655 -10.123295 0.005486 C -6.636877 -8.341082 0.004447 C -9.281376 -5.596896 0.001183 C -10.852515 -2.128633 -0.002597 C -11.097966 1.670890 -0.005022 C -9.258593 6.374571 -0.004604 C -6.496382 8.995502 -0.001773 C -4.217127 10.130829 0.000550 C 0.808816 10.731165 0.004738 C -2.994586 10.495851 0.001707 C -8.442991 7.354181 -0.003829 C -10.867978 2.924548 -0.005332 C -11.090266 -0.874917 -0.003635 C -9.940271 -4.505882 -0.000091 C -7.617267 -7.524904 0.003536 C -4.447603 -9.644001 0.005419 C -0.786711 -10.709389 0.004754 C 3.019131 -10.532072 0.001797 C 5.420506 -9.684177 -0.000566 C 8.460738 -7.391752 -0.003837 C 10.831660 -2.933023 -0.005366 C 11.033177 0.868847 -0.003672 C 9.905499 4.507965 -0.000149 C 7.629197 7.563083 0.003534 C 4.482217 9.713299 0.005497 C 5.606821 9.111487 0.005134 C 2.067975 10.526332 0.005296 C -1.738783 10.717266 0.002818 C -5.390903 9.632917 -0.000636 C -7.520325 8.235920 -0.002844 C -9.939878 5.295316 -0.005119 C -10.479981 4.140681 -0.005366 C -11.174942 0.397041 -0.004454 C -10.470133 -3.344834 -0.001363 C -8.504717 -6.609291 0.002446 C -5.574872 -9.047232 0.005069 C -2.042068 -10.483121 0.005271 C 1.760583 -10.737775 0.002898 C 4.244629 -10.177299 0.000637 C 7.545844 -8.281489 -0.002823 C 9.932841 -5.315177 -0.005152 C 10.457977 -4.153581 -0.005401 C 11.119885 -0.403024 -0.004485 C 10.423664 3.341709 -0.001418 C 8.501279 6.632712 0.002413 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.878954 20.391027 0.007310 1 C 6.0000 0 12.011 6.229064 19.243207 0.010477 2 C 6.0000 0 12.011 12.588071 15.862424 0.008471 3 C 6.0000 0 12.011 17.500388 10.596613 0.002140 4 C 6.0000 0 12.011 20.405854 4.012020 -0.004992 5 C 6.0000 0 12.011 20.881849 -3.169513 -0.009550 6 C 6.0000 0 12.011 17.508354 -12.099510 -0.008747 7 C 6.0000 0 12.011 12.331454 -17.094556 -0.003261 8 C 6.0000 0 12.011 0.918380 -20.392633 0.007413 9 C 6.0000 0 12.011 -6.171193 -19.130255 0.010367 10 C 6.0000 0 12.011 -12.541881 -15.762361 0.008403 11 C 6.0000 0 12.011 -17.539258 -10.576600 0.002235 12 C 6.0000 0 12.011 -20.508281 -4.022534 -0.004908 13 C 6.0000 0 12.011 -20.972116 3.157525 -0.009489 14 C 6.0000 0 12.011 -17.496206 12.046193 -0.008701 15 C 6.0000 0 12.011 -12.276382 16.999036 -0.003351 16 C 6.0000 0 12.011 -7.969215 19.144491 0.001040 17 C 6.0000 0 12.011 1.528441 20.278962 0.008954 18 C 6.0000 0 12.011 -5.658948 19.834284 0.003225 19 C 6.0000 0 12.011 -15.954942 13.897389 -0.007236 20 C 6.0000 0 12.011 -20.537502 5.526596 -0.010076 21 C 6.0000 0 12.011 -20.957566 -1.653354 -0.006869 22 C 6.0000 0 12.011 -18.784390 -8.514884 -0.000172 23 C 6.0000 0 12.011 -14.394548 -14.220007 0.006683 24 C 6.0000 0 12.011 -8.404751 -18.224522 0.010240 25 C 6.0000 0 12.011 -1.486669 -20.237812 0.008984 26 C 6.0000 0 12.011 5.705330 -19.902733 0.003396 27 C 6.0000 0 12.011 10.243271 -18.300443 -0.001069 28 C 6.0000 0 12.011 15.988478 -13.968387 -0.007250 29 C 6.0000 0 12.011 20.468871 -5.542609 -0.010141 30 C 6.0000 0 12.011 20.849683 1.641883 -0.006938 31 C 6.0000 0 12.011 18.718680 8.518819 -0.000281 32 C 6.0000 0 12.011 14.417094 14.292155 0.006679 33 C 6.0000 0 12.011 8.470163 18.355475 0.010388 34 C 6.0000 0 12.011 10.595356 17.218216 0.009702 35 C 6.0000 0 12.011 3.907906 19.891884 0.010008 36 C 6.0000 0 12.011 -3.285824 20.252697 0.005325 37 C 6.0000 0 12.011 -10.187331 18.203576 -0.001202 38 C 6.0000 0 12.011 -14.211355 15.563634 -0.005375 39 C 6.0000 0 12.011 -18.783646 10.006697 -0.009673 40 C 6.0000 0 12.011 -19.804294 7.824752 -0.010140 41 C 6.0000 0 12.011 -21.117580 0.750299 -0.008416 42 C 6.0000 0 12.011 -19.785684 -6.320821 -0.002575 43 C 6.0000 0 12.011 -16.071586 -12.489749 0.004622 44 C 6.0000 0 12.011 -10.534981 -17.096791 0.009580 45 C 6.0000 0 12.011 -3.858949 -19.810229 0.009962 46 C 6.0000 0 12.011 3.327020 -20.291454 0.005476 47 C 6.0000 0 12.011 8.021186 -19.232308 0.001204 48 C 6.0000 0 12.011 14.259579 -15.649747 -0.005334 49 C 6.0000 0 12.011 18.770349 -10.044229 -0.009735 50 C 6.0000 0 12.011 19.762712 -7.849131 -0.010206 51 C 6.0000 0 12.011 21.013538 -0.761605 -0.008476 52 C 6.0000 0 12.011 19.697871 6.314914 -0.002680 53 C 6.0000 0 12.011 16.065089 12.534009 0.004561 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.810128412165 0.00000000 0.00000000 C 2 1 0 3.811055636616 161.17556039 0.00000000 C 3 2 1 3.810798115902 161.00831453 0.00000000 C 4 3 2 3.808556423039 160.79870843 359.93068717 C 5 4 3 3.808642648953 159.98245775 359.94022648 C 6 5 4 5.051503351802 155.51281502 359.97502768 C 7 6 5 3.806797005592 154.67086239 0.00000000 C 8 7 6 6.286653739925 152.14213166 0.05355048 C 9 8 7 3.810651344248 153.78575120 0.05525463 C 10 9 8 3.813322026137 162.23291833 0.05570733 C 11 10 9 3.811028635468 161.80352710 0.00000000 C 12 11 10 3.807536911232 160.43058122 359.93252894 C 13 12 11 3.807444451005 159.32544890 359.93907773 C 14 13 12 5.050534449754 154.94580125 359.97520701 C 15 14 13 3.807768912690 154.85456435 0.00000000 C 16 15 14 2.546364521946 162.98186961 0.04012368 C 1 2 3 1.275318677294 6.50787806 179.99938882 C 17 16 15 1.275871922649 170.14591641 0.00000000 C 15 14 13 1.274693716851 161.57793660 0.00000000 C 14 13 12 1.274579450658 165.90827150 359.97644162 C 13 12 11 1.276060796623 166.36716327 359.94968577 C 12 11 10 1.274541264075 167.18885502 359.94319324 C 11 10 9 1.275660962236 168.08581645 0.00000000 C 10 9 8 1.275430365604 168.02318777 0.05654572 C 9 8 7 1.275331811824 160.19885946 0.03665263 C 9 8 7 2.546377006577 10.27453722 180.01973243 C 8 7 6 1.276038681127 166.02986230 0.04093781 C 7 6 5 1.274726897731 161.57512194 0.00000000 C 6 5 4 1.274662246115 166.33592070 359.97659205 C 5 4 3 1.276023375631 166.79672697 359.95049137 C 4 3 2 1.274589070645 167.37389451 359.94133344 C 3 2 1 1.275643342961 167.35040089 0.00000000 C 2 1 18 1.275590741000 167.56378839 180.00011721 C 3 2 1 1.275425445700 6.23290640 179.99855139 C 2 1 18 1.275367277546 6.44063127 0.00000000 C 19 17 16 1.275173226414 173.37484733 0.00000000 C 17 16 15 1.275016477908 3.49202788 180.00703472 C 16 15 14 1.274921975404 6.92784192 180.03117048 C 15 14 13 1.276298939723 10.90440296 179.99878164 C 40 15 20 1.274713550960 172.80640378 0.00000000 C 22 13 23 1.274773955394 173.07071885 0.00000000 C 13 12 11 1.274896812831 6.91725316 179.97831972 C 24 11 25 1.275114418022 173.88269140 359.96011580 C 11 10 9 1.275344828481 5.75739707 179.99824877 C 10 9 8 1.275398036006 6.29097060 180.05636697 C 27 9 26 1.275247814596 3.43922648 180.03117027 C 28 8 29 1.275090789529 172.74584807 0.00000000 C 8 7 6 1.274992463926 7.13030876 180.03315776 C 7 6 5 1.276273204621 10.85588992 179.99856646 C 50 7 29 1.274783688834 172.77584396 0.00000000 C 31 5 32 1.274823388985 173.29372585 0.00000000 C 5 4 3 1.274929292959 6.72047983 179.97813509 C 33 3 35 1.275193060662 173.79480264 359.95694020 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.200099234065 0.00000000 0.00000000 C 2 1 0 7.201851434341 161.17556039 0.00000000 C 3 2 1 7.201364790718 161.00831453 0.00000000 C 4 3 2 7.197128605130 160.79870843 359.93068717 C 5 4 3 7.197291548494 159.98245775 359.94022648 C 6 5 4 9.545957899492 155.51281502 359.97502768 C 7 6 5 7.193803788001 154.67086239 0.00000000 C 8 7 6 11.880053867251 152.14213166 0.05355048 C 9 8 7 7.201087432487 153.78575120 0.05525463 C 10 9 8 7.206134289849 162.23291833 0.05570733 C 11 10 9 7.201800409566 161.80352710 0.00000000 C 12 11 10 7.195202007024 160.43058122 359.93252894 C 13 12 11 7.195027282518 159.32544890 359.93907773 C 14 13 12 9.544126939970 154.94580125 359.97520701 C 15 14 13 7.195640426244 154.85456435 0.00000000 C 16 15 14 4.811931583611 162.98186961 0.04012368 C 1 2 3 2.410003033560 6.50787806 179.99938882 C 17 16 15 2.411048515766 170.14591641 0.00000000 C 15 14 13 2.408822029478 161.57793660 0.00000000 C 14 13 12 2.408606097668 165.90827150 359.97644162 C 13 12 11 2.411405435851 166.36716327 359.94968577 C 12 11 10 2.408533935483 167.18885502 359.94319324 C 11 10 9 2.410649858361 168.08581645 0.00000000 C 10 9 8 2.410214093879 168.02318777 0.05654572 C 9 8 7 2.410027854226 160.19885946 0.03665263 C 9 8 7 4.811955176145 10.27453722 180.01973243 C 8 7 6 2.411363643620 166.02986230 0.04093781 C 7 6 5 2.408884732255 161.57512194 0.00000000 C 6 5 4 2.408762558406 166.33592070 359.97659205 C 5 4 3 2.411334720424 166.79672697 359.95049137 C 4 3 2 2.408624276808 167.37389451 359.94133344 C 3 2 1 2.410616562755 167.35040089 0.00000000 C 2 1 18 2.410517159455 167.56378839 180.00011721 C 3 2 1 2.410204796608 6.23290640 179.99855139 C 2 1 18 2.410094874726 6.44063127 0.00000000 C 19 17 16 2.409728171230 173.37484733 0.00000000 C 17 16 15 2.409431959484 3.49202788 180.00703472 C 16 15 14 2.409253375632 6.92784192 180.03117048 C 15 14 13 2.411855461091 10.90440296 179.99878164 C 40 15 20 2.408859510513 172.80640378 0.00000000 C 22 13 23 2.408973658350 173.07071885 0.00000000 C 13 12 11 2.409205825260 6.91725316 179.97831972 C 24 11 25 2.409617039475 173.88269140 359.96011580 C 11 10 9 2.410052452142 5.75739707 179.99824877 C 10 9 8 2.410152999793 6.29097060 180.05636697 C 27 9 26 2.409869122469 3.43922648 180.03117027 C 28 8 29 2.409572388096 172.74584807 0.00000000 C 8 7 6 2.409386579634 7.13030876 180.03315776 C 7 6 5 2.411806828796 10.85588992 179.99856646 C 50 7 29 2.408992051886 172.77584396 0.00000000 C 31 5 32 2.409067074300 173.29372585 0.00000000 C 5 4 3 2.409267203806 6.72047983 179.97813509 C 33 3 35 2.409765652527 173.79480264 359.95694020 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29168 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71670 la=0 lb=0: 8330 shell pairs la=1 lb=0: 11550 shell pairs la=1 lb=1: 4068 shell pairs la=2 lb=0: 2844 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.21 MB left = 7453.79 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.235890240010 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.173e-09 Time for diagonalization ... 0.144 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.961e-06 Time for construction of square roots ... 0.155 sec Total time needed ... 0.315 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327380 Total number of batches ... 5132 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 11.6 sec Maximum memory used throughout the entire GUESS-calculation: 82.6 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 -2055.8245109507042798 0.00e+00 2.33e-04 4.62e-04 7.08e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8249769835792904 -4.66e-04 2.11e-04 3.69e-04 4.99e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8253105502599283 -3.34e-04 1.54e-04 2.67e-04 3.50e-03 0.700 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -2055.8255441724695629 -2.34e-04 3.65e-04 6.46e-04 2.45e-03 1.9 *** Restarting incremental Fock matrix formation *** 5 -2055.8260897627988015 -5.46e-04 3.16e-05 8.44e-05 6.20e-05 1.6 6 -2055.8260890773817664 6.85e-07 2.18e-05 4.34e-05 1.57e-04 1.2 7 -2055.8260899028728090 -8.25e-07 6.13e-06 2.19e-05 7.12e-06 1.2 8 -2055.8260899104234340 -7.55e-09 4.70e-06 1.35e-05 3.47e-06 1.2 9 -2055.8260899152110142 -4.79e-09 2.23e-06 8.18e-06 2.55e-06 1.3 10 -2055.8260899141105256 1.10e-09 1.32e-06 3.61e-06 5.80e-06 1.3 11 -2055.8260899156475716 -1.54e-09 9.27e-07 4.19e-06 4.42e-07 1.4 12 -2055.8260899155966399 5.09e-11 3.85e-07 1.80e-06 7.19e-07 1.4 13 -2055.8260899157212407 -1.25e-10 3.41e-07 9.90e-07 2.25e-07 1.5 14 -2055.8260899157139647 7.28e-12 1.51e-07 5.06e-07 3.56e-07 1.6 15 -2055.8260899157285166 -1.46e-11 1.53e-07 5.45e-07 5.68e-08 1.6 16 -2055.8260899157212407 7.28e-12 6.72e-08 2.31e-07 1.11e-07 1.7 17 -2055.8260899157176027 3.64e-12 9.69e-08 2.84e-07 4.90e-08 1.7 18 -2055.8260899157121457 5.46e-12 4.81e-08 1.82e-07 6.12e-08 1.8 19 -2055.8260899157421591 -3.00e-11 5.59e-08 1.12e-07 1.47e-08 1.8 20 -2055.8260899157257882 1.64e-11 2.76e-08 6.09e-08 2.86e-08 2.1 21 -2055.8260899157257882 0.00e+00 4.04e-08 8.54e-08 8.58e-09 1.9 ***Energy convergence achieved*** 22 -2055.8260899157312451 -5.46e-12 2.01e-08 4.02e-08 9.26e-09 2.0 23 -2055.8260899157330641 -1.82e-12 8.50e-09 1.81e-08 2.66e-09 2.4 24 -2055.8260899157357926 -2.73e-12 7.39e-09 1.20e-08 2.51e-09 2.2 *** Restarting incremental Fock matrix formation *** 25 -2055.8260899157185122 1.73e-11 5.55e-09 9.86e-09 4.19e-09 2.3 26 -2055.8260899157294261 -1.09e-11 2.51e-09 4.60e-09 1.32e-09 2.3 27 -2055.8260899157185122 1.09e-11 0.00e+00 0.00e+00 9.97e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 28 -2055.8260899157185122 0.00e+00 0.00e+00 0.00e+00 9.97e-10 1.2 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 28 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82608991571851 Eh -55941.87194 eV Components: Nuclear Repulsion : 3317.23589024001012 Eh 90266.57764 eV Electronic Energy : -5373.06198015572863 Eh -146208.44957 eV One Electron Energy: -9352.73329245354398 Eh -254500.81146 eV Two Electron Energy: 3979.67131229781535 Eh 108292.36188 eV Virial components: Potential Energy : -4103.16810012060523 Eh -111652.88033 eV Kinetic Energy : 2047.34201020488672 Eh 55711.00839 eV Virial Ratio : 2.00414394843096 DFT components: N(Alpha) : 161.999999491900 electrons N(Beta) : 161.999999491900 electrons N(Total) : 323.999998983800 electrons E(X) : -280.288981326240 Eh E(C) : -10.570991222053 Eh E(XC) : -290.859972548293 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.4481e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9738e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 59 sec Finished LeanSCF after 59.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020641546 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811620 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843919841440 ------------------------- -------------------- ************************************************************ * 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 : -0.000000138 0.000021242 0.000000028 2 C : 0.000006670 0.000019814 0.000000047 3 C : 0.000012842 0.000016753 0.000000039 4 C : 0.000017825 0.000011779 0.000000007 5 C : 0.000021612 0.000005339 -0.000000024 6 C : 0.000023130 -0.000002617 -0.000000040 7 C : 0.000019817 -0.000013989 -0.000000037 8 C : 0.000012950 -0.000019609 -0.000000011 9 C : -0.000000224 -0.000021482 0.000000029 10 C : -0.000006479 -0.000018664 0.000000044 11 C : -0.000012092 -0.000016218 0.000000038 12 C : -0.000017983 -0.000012279 0.000000008 13 C : -0.000022335 -0.000005614 -0.000000024 14 C : -0.000023725 0.000002861 -0.000000040 15 C : -0.000019441 0.000014080 -0.000000036 16 C : -0.000012454 0.000018979 -0.000000011 17 C : -0.000007516 0.000020781 0.000000002 18 C : 0.000002231 0.000021147 0.000000039 19 C : -0.000005040 0.000021334 0.000000008 20 C : -0.000017067 0.000015907 -0.000000029 21 C : -0.000023477 0.000005899 -0.000000042 22 C : -0.000023185 -0.000002905 -0.000000032 23 C : -0.000019741 -0.000010340 -0.000000002 24 C : -0.000014109 -0.000015201 0.000000030 25 C : -0.000008279 -0.000017746 0.000000044 26 C : -0.000002589 -0.000020897 0.000000039 27 C : 0.000004980 -0.000022099 0.000000010 28 C : 0.000010443 -0.000020934 -0.000000004 29 C : 0.000017589 -0.000016069 -0.000000029 30 C : 0.000023104 -0.000005554 -0.000000042 31 C : 0.000022421 0.000002803 -0.000000031 32 C : 0.000019332 0.000009844 -0.000000003 33 C : 0.000014635 0.000015251 0.000000029 34 C : 0.000008863 0.000019089 0.000000047 35 C : 0.000010826 0.000017921 0.000000044 36 C : 0.000004502 0.000020608 0.000000045 37 C : -0.000002563 0.000021533 0.000000016 38 C : -0.000010088 0.000020159 -0.000000005 39 C : -0.000014884 0.000017707 -0.000000019 40 C : -0.000021238 0.000011632 -0.000000040 41 C : -0.000022660 0.000008897 -0.000000042 42 C : -0.000023727 -0.000000071 -0.000000037 43 C : -0.000021300 -0.000008151 -0.000000012 44 C : -0.000016188 -0.000013983 0.000000021 45 C : -0.000010084 -0.000016914 0.000000042 46 C : -0.000004651 -0.000019853 0.000000044 47 C : 0.000002312 -0.000022097 0.000000018 48 C : 0.000007665 -0.000021613 0.000000004 49 C : 0.000015445 -0.000018121 -0.000000019 50 C : 0.000021410 -0.000011371 -0.000000041 51 C : 0.000022560 -0.000008542 -0.000000042 52 C : 0.000022997 0.000000153 -0.000000037 53 C : 0.000020699 0.000007731 -0.000000013 54 C : 0.000016397 0.000013693 0.000000019 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0001641971 RMS gradient ... 0.0000129005 MAX gradient ... 0.0000237273 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000137401 -0.000580669 0.000000050 2 C : -0.000129820 -0.000317572 -0.000000822 3 C : 0.000132167 0.000009714 0.000002414 4 C : 0.000274656 -0.001052587 -0.000003681 5 C : -0.000350163 0.000362291 -0.000002474 6 C : -0.000369758 -0.000708574 -0.000000233 7 C : -0.000196914 -0.000922804 -0.000001134 8 C : 0.000318317 0.000432986 -0.000000042 9 C : -0.000192411 0.000515467 -0.000000066 10 C : 0.000087020 0.000281392 -0.000000666 11 C : -0.000145444 -0.000022222 0.000002308 12 C : -0.000373114 0.000976397 -0.000003942 13 C : 0.000332809 -0.000336742 -0.000002627 14 C : 0.000374444 0.000749817 -0.000000277 15 C : 0.000155836 0.000906656 -0.000001065 16 C : -0.000320571 -0.000431692 -0.000000137 17 C : -0.000349017 -0.000494352 0.000000729 18 C : -0.000049594 0.000332985 0.000003698 19 C : 0.000393179 0.000190188 0.000000634 20 C : -0.000214755 -0.001051587 -0.000001605 21 C : -0.000382039 -0.001161639 0.000000016 22 C : -0.000002019 0.000598933 -0.000000269 23 C : 0.000666972 -0.001001814 0.000001283 24 C : -0.000009099 0.000172710 -0.000001530 25 C : -0.000053659 0.000052673 -0.000000309 26 C : 0.000033273 -0.000323638 0.000003805 27 C : -0.000384805 -0.000206478 0.000000587 28 C : -0.000331985 -0.000512303 -0.000000808 29 C : 0.000224884 0.001056052 -0.000001916 30 C : 0.000356740 0.001162574 -0.000000032 31 C : 0.000012309 -0.000613735 -0.000000255 32 C : -0.000646149 0.001022001 0.000001291 33 C : 0.000007407 -0.000184557 -0.000001647 34 C : 0.000233404 0.000247848 0.000000453 35 C : -0.000206872 -0.000113008 -0.000000025 36 C : 0.000044582 0.000086131 0.000000532 37 C : -0.000369340 0.000288920 -0.000003957 38 C : 0.000346597 0.000495665 -0.000000725 39 C : 0.000312763 0.000614682 0.000002561 40 C : -0.000286815 -0.000658074 -0.000000191 41 C : 0.000294395 0.000997426 -0.000000118 42 C : -0.000225880 -0.000628678 0.000000005 43 C : -0.000560423 0.000462925 0.000002202 44 C : 0.000046157 -0.000452800 0.000003036 45 C : 0.000200220 0.000072066 0.000000089 46 C : -0.000035196 -0.000102814 0.000000488 47 C : 0.000359711 -0.000294113 -0.000003583 48 C : 0.000348774 0.000487178 0.000000827 49 C : -0.000282917 -0.000633567 0.000002731 50 C : 0.000299875 0.000633938 -0.000000168 51 C : -0.000288003 -0.001016020 -0.000000123 52 C : 0.000201833 0.000620666 0.000000069 53 C : 0.000562705 -0.000471697 0.000002050 54 C : -0.000001669 0.000463454 0.000002571 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000006958 -0.0000006494 -0.0003260135 Norm of the Cartesian gradient ... 0.0050577503 RMS gradient ... 0.0003973744 MAX gradient ... 0.0011625739 ------- TIMINGS ------- Total SCF gradient time .... 1.293 sec Densities .... 0.032 sec ( 2.4%) One electron gradient .... 0.077 sec ( 5.9%) RI-J Coulomb gradient .... 0.386 sec ( 29.9%) XC gradient .... 0.680 sec ( 52.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843919841 Eh Current gradient norm .... 0.005057750 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 .... 0.965537975 Lowest eigenvalues of augmented Hessian: -0.000038557 0.000248781 0.009999997 0.009999998 0.009999999 Length of the computed step .... 0.269551503 The final length of the internal step .... 0.269551503 Converting the step to Cartesian space: Initial RMS(Int)= 0.0203182090 Transforming coordinates: Iter 0: RMS(Cart)= 0.0425597730 RMS(Int)= 0.0203181305 Iter 5: RMS(Cart)= 0.0000016374 RMS(Int)= 0.0000006275 done Storing new coordinates .... done The predicted energy change is .... -0.000020679 Previously predicted energy change .... -0.000015827 Actually observed energy change .... -0.000023149 Ratio of predicted to observed change .... 1.462634910 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000231486 0.0000050000 NO RMS gradient 0.0002219843 0.0001000000 NO MAX gradient 0.0008025113 0.0003000000 NO RMS step 0.0203182090 0.0020000000 NO MAX step 0.1590723242 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0842 Max(Angles) 0.28 Max(Dihed) 0.15 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0208 -0.000013 -0.0097 11.0111 2. B(C 6,C 0) 19.7556 0.000014 -0.0313 19.7243 3. B(C 6,C 3) 12.0103 0.000014 0.0082 12.0185 4. B(C 13,C 3) 20.7359 0.000010 -0.0107 20.7251 5. B(C 13,C 6) 21.9051 0.000051 -0.0842 21.8210 6. B(C 13,C 0) 14.0080 -0.000000 0.0134 14.0214 7. B(C 17,C 0) 1.2753 -0.000002 -0.0002 1.2751 8. B(C 18,C 16) 1.2759 0.000247 0.0001 1.2760 9. B(C 19,C 14) 1.2747 -0.000508 0.0001 1.2748 10. B(C 20,C 13) 1.2746 -0.000582 0.0002 1.2747 11. B(C 21,C 12) 1.2761 0.000191 -0.0003 1.2758 12. B(C 22,C 11) 1.2745 -0.000786 -0.0008 1.2737 13. B(C 23,C 10) 1.2757 -0.000026 0.0002 1.2758 14. B(C 24,C 6) 14.0905 -0.000047 -0.0035 14.0870 15. B(C 24,C 3) 20.5068 -0.000102 0.0803 20.5871 16. B(C 24,C 0) 20.8189 -0.000105 0.0728 20.8917 17. B(C 24,C 13) 13.1246 -0.000027 -0.0034 13.1211 18. B(C 24,C 9) 1.2754 0.000037 0.0001 1.2755 19. B(C 25,C 8) 1.2753 -0.000017 -0.0002 1.2751 20. B(C 27,C 7) 1.2760 0.000304 0.0001 1.2762 21. B(C 28,C 6) 1.2747 -0.000498 0.0001 1.2748 22. B(C 29,C 5) 1.2747 -0.000536 0.0002 1.2748 23. B(C 30,C 4) 1.2760 0.000206 -0.0003 1.2758 24. B(C 31,C 3) 1.2746 -0.000803 -0.0008 1.2738 25. B(C 32,C 2) 1.2756 -0.000009 0.0002 1.2758 26. B(C 33,C 1) 1.2756 0.000082 0.0001 1.2757 27. B(C 34,C 33) 1.2755 -0.000029 -0.0000 1.2755 28. B(C 34,C 2) 1.2754 0.000093 -0.0001 1.2753 29. B(C 35,C 17) 1.2757 0.000072 0.0002 1.2759 30. B(C 35,C 1) 1.2754 0.000061 -0.0002 1.2752 31. B(C 36,C 18) 1.2752 -0.000196 -0.0002 1.2750 32. B(C 36,C 0) 1.2758 0.000148 0.0002 1.2759 33. B(C 37,C 16) 1.2750 -0.000250 -0.0001 1.2749 34. B(C 37,C 15) 1.2761 0.000279 0.0001 1.2762 35. B(C 38,C 19) 1.2762 0.000419 -0.0000 1.2762 36. B(C 38,C 15) 1.2749 -0.000224 -0.0000 1.2749 37. B(C 39,C 14) 1.2763 0.000298 -0.0002 1.2761 38. B(C 40,C 39) 1.2747 -0.000416 0.0001 1.2748 39. B(C 40,C 20) 1.2765 0.000626 -0.0004 1.2761 40. B(C 41,C 21) 1.2748 -0.000412 0.0001 1.2749 41. B(C 41,C 13) 1.2762 0.000221 -0.0003 1.2759 42. B(C 42,C 22) 1.2762 0.000403 0.0003 1.2766 43. B(C 42,C 12) 1.2749 -0.000227 -0.0002 1.2747 44. B(C 43,C 23) 1.2751 -0.000153 -0.0003 1.2748 45. B(C 43,C 11) 1.2760 0.000225 0.0002 1.2762 46. B(C 44,C 24) 1.2755 -0.000056 -0.0000 1.2755 47. B(C 44,C 10) 1.2753 0.000080 -0.0001 1.2753 48. B(C 45,C 25) 1.2756 0.000044 0.0002 1.2758 49. B(C 45,C 9) 1.2754 0.000046 -0.0002 1.2752 50. B(C 46,C 26) 1.2752 -0.000161 -0.0002 1.2750 51. B(C 46,C 8) 1.2757 0.000180 0.0002 1.2759 52. B(C 47,C 27) 1.2751 -0.000218 -0.0001 1.2749 53. B(C 47,C 26) 1.2758 0.000274 0.0002 1.2760 54. B(C 48,C 28) 1.2762 0.000441 0.0000 1.2762 55. B(C 48,C 7) 1.2750 -0.000197 -0.0001 1.2749 56. B(C 49,C 6) 1.2763 0.000311 -0.0002 1.2760 57. B(C 50,C 49) 1.2748 -0.000391 0.0001 1.2749 58. B(C 50,C 29) 1.2765 0.000668 -0.0004 1.2761 59. B(C 51,C 30) 1.2748 -0.000412 0.0001 1.2749 60. B(C 51,C 5) 1.2761 0.000211 -0.0003 1.2758 61. B(C 52,C 31) 1.2762 0.000394 0.0003 1.2765 62. B(C 52,C 4) 1.2749 -0.000241 -0.0002 1.2747 63. B(C 53,C 32) 1.2752 -0.000148 -0.0003 1.2749 64. B(C 53,C 3) 1.2759 0.000214 0.0002 1.2761 65. A(C 17,C 0,C 36) 174.05 0.000291 0.01 174.06 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000002 0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 174.00 0.000277 -0.01 174.00 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000002 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.58 -0.000032 -0.02 173.56 70. L(C 31,C 3,C 53,C 52, 1) 173.85 0.000162 0.01 173.86 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000000 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000001 0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.52 0.000244 0.05 173.57 74. A(C 29,C 5,C 51) 173.26 0.000275 0.06 173.32 75. A(C 28,C 6,C 49) 172.43 -0.000263 0.08 172.51 76. A(C 27,C 7,C 48) 173.16 0.000135 0.01 173.17 77. A(C 25,C 8,C 46) 173.91 0.000330 -0.02 173.89 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000001 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.31 0.000260 -0.09 174.22 80. L(C 23,C 10,C 44,C 24, 1) 173.84 -0.000049 -0.00 173.84 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000002 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.64 0.000195 0.08 173.71 84. L(C 21,C 12,C 42,C 41, 1) 173.28 0.000237 0.07 173.36 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000001 0.00 180.00 86. A(C 20,C 13,C 41) 173.06 0.000271 0.05 173.11 87. A(C 19,C 14,C 39) 172.48 -0.000396 0.06 172.54 88. A(C 37,C 15,C 38) 173.40 0.000212 -0.03 173.36 89. L(C 18,C 16,C 37,C 36, 1) 173.64 0.000333 0.03 173.67 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000003 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000002 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.43 -0.000302 0.01 173.43 93. A(C 16,C 18,C 36) 173.37 -0.000096 -0.04 173.33 94. A(C 14,C 19,C 38) 173.48 0.000494 0.03 173.51 95. A(C 13,C 20,C 40) 172.70 -0.000109 0.05 172.75 96. A(C 12,C 21,C 41) 173.07 0.000152 -0.01 173.07 97. A(C 11,C 22,C 42) 173.40 0.000091 -0.05 173.35 98. A(C 10,C 23,C 43) 173.88 0.000004 -0.03 173.85 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000001 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.18 -0.000064 -0.15 174.03 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000002 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.47 -0.000285 -0.03 173.43 103. A(C 46,C 26,C 47) 173.14 -0.000168 -0.03 173.11 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000004 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 172.75 -0.000180 -0.01 172.73 106. A(C 6,C 28,C 48) 173.32 0.000518 0.04 173.36 107. A(C 5,C 29,C 50) 172.85 -0.000054 0.08 172.93 108. A(C 4,C 30,C 51) 173.29 0.000164 -0.02 173.28 109. A(C 3,C 31,C 52) 173.57 0.000043 -0.11 173.46 110. A(C 2,C 32,C 53) 173.79 -0.000010 -0.06 173.73 111. L(C 1,C 33,C 34,C 2, 1) 173.46 -0.000175 -0.09 173.36 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000002 0.00 180.00 113. A(C 2,C 34,C 33) 173.92 0.000147 -0.14 173.78 114. A(C 1,C 35,C 17) 173.63 -0.000117 -0.07 173.55 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.29 -0.000304 0.02 173.31 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000004 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.02 -0.000074 -0.04 172.98 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000001 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.87 0.000044 -0.03 172.84 121. A(C 14,C 39,C 40) 172.81 -0.000271 0.28 173.09 122. A(C 20,C 40,C 39) 172.63 -0.000282 0.11 172.74 123. A(C 13,C 41,C 21) 172.73 -0.000079 -0.02 172.71 124. A(C 12,C 42,C 22) 172.92 -0.000255 0.03 172.95 125. A(C 11,C 43,C 23) 173.39 -0.000211 -0.08 173.31 126. A(C 10,C 44,C 24) 174.28 0.000143 -0.20 174.08 127. A(C 9,C 45,C 25) 173.83 -0.000137 -0.10 173.73 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 -0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.12 -0.000315 0.01 173.13 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000003 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.39 0.000244 0.06 173.45 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000001 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.64 -0.000014 0.01 172.66 134. A(C 6,C 49,C 50) 172.78 -0.000207 0.26 173.04 135. A(C 29,C 50,C 49) 172.70 -0.000217 0.14 172.83 136. A(C 5,C 51,C 30) 172.97 -0.000044 0.00 172.97 137. A(C 4,C 52,C 31) 173.13 -0.000282 -0.01 173.12 138. A(C 3,C 53,C 32) 173.38 -0.000276 -0.13 173.25 139. D(C 18,C 16,C 15,C 38) 0.02 0.000007 -0.07 -0.05 140. D(C 16,C 18,C 0,C 17) 0.03 0.000014 -0.12 -0.09 141. D(C 14,C 19,C 15,C 37) 0.03 0.000013 -0.11 -0.08 142. D(C 38,C 19,C 14,C 39) 0.00 0.000007 -0.01 -0.01 143. D(C 40,C 20,C 13,C 41) -0.00 -0.000003 0.00 0.00 144. D(C 47,C 26,C 8,C 25) 0.03 0.000014 -0.12 -0.08 145. D(C 7,C 27,C 26,C 46) 0.02 0.000008 -0.05 -0.04 146. D(C 6,C 28,C 7,C 27) 0.03 0.000014 -0.11 -0.08 147. D(C 48,C 28,C 6,C 49) 0.00 0.000007 -0.01 -0.00 148. D(C 50,C 29,C 5,C 51) -0.00 -0.000003 0.01 0.01 149. D(C 33,C 34,C 32,C 53) -0.03 -0.000011 0.11 0.08 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000001 0.01 0.01 151. D(C 17,C 35,C 33,C 34) -0.00 0.000001 0.00 0.00 152. D(C 1,C 35,C 0,C 36) 0.03 0.000012 -0.10 -0.07 153. D(C 15,C 37,C 18,C 36) 0.02 0.000008 -0.05 -0.03 154. D(C 40,C 39,C 14,C 19) 0.00 0.000004 -0.01 -0.01 155. D(C 20,C 40,C 39,C 14) 0.00 0.000002 -0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 -0.000000 0.00 0.00 157. D(C 13,C 41,C 21,C 12) -0.00 -0.000007 0.01 0.01 158. D(C 21,C 41,C 13,C 20) -0.00 -0.000005 0.01 0.01 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000011 0.02 0.02 160. D(C 22,C 42,C 21,C 41) -0.04 -0.000015 0.15 0.11 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000009 0.02 0.01 162. D(C 23,C 43,C 22,C 42) -0.04 -0.000015 0.14 0.11 163. D(C 24,C 44,C 23,C 43) -0.03 -0.000011 0.10 0.08 164. D(C 10,C 44,C 9,C 45) -0.00 -0.000001 0.01 0.01 165. D(C 25,C 45,C 24,C 44) -0.00 0.000001 0.01 0.00 166. D(C 9,C 45,C 8,C 46) 0.02 0.000011 -0.09 -0.07 167. D(C 26,C 47,C 7,C 48) 0.02 0.000007 -0.07 -0.06 168. D(C 50,C 49,C 6,C 28) 0.00 0.000005 -0.01 -0.00 169. D(C 49,C 50,C 29,C 5) 0.00 -0.000000 0.00 0.00 170. D(C 29,C 50,C 49,C 6) 0.00 0.000002 -0.00 -0.00 171. D(C 5,C 51,C 30,C 4) -0.00 -0.000007 0.01 0.01 172. D(C 30,C 51,C 5,C 29) -0.00 -0.000005 0.02 0.01 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000011 0.02 0.01 174. D(C 31,C 52,C 30,C 51) -0.04 -0.000015 0.14 0.11 175. D(C 3,C 53,C 32,C 2) -0.00 -0.000009 0.02 0.01 176. D(C 32,C 53,C 31,C 52) -0.04 -0.000015 0.14 0.11 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.266 %) Internal coordinates : 0.000 s ( 0.622 %) B/P matrices and projection : 0.005 s (46.954 %) Hessian update/contruction : 0.001 s ( 5.524 %) Making the step : 0.003 s (24.716 %) Converting the step to Cartesian: 0.001 s ( 5.844 %) Storing new data : 0.000 s ( 0.346 %) Checking convergence : 0.000 s ( 0.906 %) Final printing : 0.002 s (14.822 %) Total time : 0.011 s Time for energy+gradient : 121.890 s Time for complete geometry iter : 135.339 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.447455 10.810524 -0.010409 C 3.315895 10.217392 -0.015232 C 6.682188 8.431948 -0.012492 C 9.272990 5.637822 -0.003368 C 10.788338 2.144769 0.007016 C 11.016687 -1.656544 0.013730 C 9.222535 -6.380669 0.012818 C 6.496389 -9.037942 0.005076 C 0.466736 -10.818187 -0.010561 C -3.287468 -10.167557 -0.015123 C -6.655724 -8.381387 -0.012412 C -9.285369 -5.623183 -0.003487 C -10.836885 -2.146885 0.006920 C -11.065512 1.653166 0.013667 C -9.220299 6.356307 0.012736 C -6.471393 8.991279 0.005160 C -4.196886 10.135918 -0.001187 C 0.826521 10.756524 -0.012870 C -2.975797 10.506293 -0.004379 C -8.409361 7.339882 0.010684 C -10.830522 2.906070 0.014557 C -11.069303 -0.892430 0.009797 C -9.938258 -4.529503 0.000011 C -7.632565 -7.560680 -0.009931 C -4.470295 -9.690122 -0.015010 C -0.806195 -10.743383 -0.012937 C 2.998318 -10.544078 -0.004589 C 5.394816 -9.682228 0.001922 C 8.422736 -7.373362 0.010732 C 10.791597 -2.911345 0.014633 C 11.015601 0.889410 0.009869 C 9.911918 4.535872 0.000146 C 7.648938 7.599386 -0.009923 C 4.503262 9.750975 -0.015176 C 5.628596 9.150575 -0.014240 C 2.086723 10.557000 -0.014480 C -1.720995 10.732212 -0.007465 C -5.368653 9.633627 0.002064 C -7.491495 8.226610 0.008051 C -9.897368 5.274685 0.014068 C -10.438850 4.120608 0.014693 C -11.148487 0.379994 0.012075 C -10.461266 -3.364985 0.003513 C -8.515149 -6.640754 -0.006950 C -5.596943 -9.092235 -0.014100 C -2.062878 -10.523407 -0.014452 C 1.741185 -10.757018 -0.007663 C 4.221710 -10.181537 -0.001378 C 7.512502 -8.267884 0.008031 C 9.886734 -5.291102 0.014163 C 10.413459 -4.130133 0.014781 C 11.094317 -0.383083 0.012134 C 10.422261 3.365801 0.003640 C 8.518418 6.666974 -0.006873 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.845568 20.428929 -0.019670 1 C 6.0000 0 12.011 6.266134 19.308073 -0.028784 2 C 6.0000 0 12.011 12.627505 15.934072 -0.023607 3 C 6.0000 0 12.011 17.523411 10.653940 -0.006364 4 C 6.0000 0 12.011 20.387005 4.053026 0.013258 5 C 6.0000 0 12.011 20.818522 -3.130415 0.025946 6 C 6.0000 0 12.011 17.428065 -12.057716 0.024222 7 C 6.0000 0 12.011 12.276396 -17.079236 0.009592 8 C 6.0000 0 12.011 0.882003 -20.443411 -0.019957 9 C 6.0000 0 12.011 -6.212414 -19.213898 -0.028579 10 C 6.0000 0 12.011 -12.577495 -15.838527 -0.023455 11 C 6.0000 0 12.011 -17.546804 -10.626275 -0.006589 12 C 6.0000 0 12.011 -20.478745 -4.057025 0.013076 13 C 6.0000 0 12.011 -20.910787 3.124031 0.025826 14 C 6.0000 0 12.011 -17.423840 12.011679 0.024067 15 C 6.0000 0 12.011 -12.229160 16.991055 0.009750 16 C 6.0000 0 12.011 -7.930966 19.154109 -0.002243 17 C 6.0000 0 12.011 1.561898 20.326884 -0.024321 18 C 6.0000 0 12.011 -5.623442 19.854016 -0.008275 19 C 6.0000 0 12.011 -15.891390 13.870367 0.020191 20 C 6.0000 0 12.011 -20.466720 5.491676 0.027510 21 C 6.0000 0 12.011 -20.917951 -1.686448 0.018513 22 C 6.0000 0 12.011 -18.780586 -8.559519 0.000020 23 C 6.0000 0 12.011 -14.423457 -14.287615 -0.018766 24 C 6.0000 0 12.011 -8.447634 -18.311676 -0.028364 25 C 6.0000 0 12.011 -1.523488 -20.302052 -0.024447 26 C 6.0000 0 12.011 5.666001 -19.925419 -0.008673 27 C 6.0000 0 12.011 10.194725 -18.296760 0.003631 28 C 6.0000 0 12.011 15.916665 -13.933635 0.020280 29 C 6.0000 0 12.011 20.393163 -5.501644 0.027652 30 C 6.0000 0 12.011 20.816468 1.680742 0.018650 31 C 6.0000 0 12.011 18.730810 8.571556 0.000277 32 C 6.0000 0 12.011 14.454399 14.360759 -0.018752 33 C 6.0000 0 12.011 8.509931 18.426672 -0.028679 34 C 6.0000 0 12.011 10.636506 17.292080 -0.026910 35 C 6.0000 0 12.011 3.943334 19.949838 -0.027362 36 C 6.0000 0 12.011 -3.252209 20.280941 -0.014107 37 C 6.0000 0 12.011 -10.145283 18.204916 0.003900 38 C 6.0000 0 12.011 -14.156875 15.546041 0.015214 39 C 6.0000 0 12.011 -18.703314 9.967710 0.026585 40 C 6.0000 0 12.011 -19.726569 7.786820 0.027765 41 C 6.0000 0 12.011 -21.067587 0.718084 0.022819 42 C 6.0000 0 12.011 -19.768928 -6.358899 0.006638 43 C 6.0000 0 12.011 -16.091300 -12.549206 -0.013134 44 C 6.0000 0 12.011 -10.576689 -17.181835 -0.026645 45 C 6.0000 0 12.011 -3.898274 -19.886357 -0.027309 46 C 6.0000 0 12.011 3.290363 -20.327818 -0.014482 47 C 6.0000 0 12.011 7.977876 -19.240316 -0.002603 48 C 6.0000 0 12.011 14.196572 -15.624037 0.015177 49 C 6.0000 0 12.011 18.683220 -9.998733 0.026765 50 C 6.0000 0 12.011 19.678586 -7.804820 0.027932 51 C 6.0000 0 12.011 20.965221 -0.723922 0.022930 52 C 6.0000 0 12.011 19.695218 6.360443 0.006878 53 C 6.0000 0 12.011 16.097477 12.598756 -0.012987 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.809807886822 0.00000000 0.00000000 C 2 1 0 3.810478291357 161.01524050 0.00000000 C 3 2 1 3.810442893208 160.77842660 0.04408133 C 4 3 2 3.807598967483 160.61445340 0.18760790 C 5 4 3 3.808171993323 159.98560638 0.16447054 C 6 5 4 5.053348768044 155.76602877 0.07043093 C 7 6 5 3.806971716232 155.06286689 0.00000000 C 8 7 6 6.286988951178 152.18217410 359.85850299 C 9 8 7 3.810169137847 153.71868738 359.84597684 C 10 9 8 3.812552199415 161.89499243 359.84192128 C 11 10 9 3.810879987853 161.56969736 0.04326828 C 12 11 10 3.806830221458 160.41875188 0.18366496 C 13 12 11 3.806928472524 159.39115532 0.16792713 C 14 13 12 5.052161918031 155.13488195 0.06928145 C 15 14 13 3.807836863264 155.20936953 0.00000000 C 16 15 14 2.546295118644 162.92602103 359.89366051 C 1 2 3 1.275122531891 6.52951078 180.00131326 C 17 16 15 1.276027427908 170.15970021 359.93845720 C 15 14 13 1.274772403625 161.91682507 0.00000000 C 14 13 12 1.274750415559 165.93411283 0.06559599 C 13 12 11 1.275806934590 166.44458089 0.13827013 C 12 11 10 1.273739752335 167.20266401 0.15428034 C 11 10 9 1.275846621997 167.90082484 0.00000000 C 10 9 8 1.275548865433 167.85097287 359.83994066 C 9 8 7 1.275129649267 160.18773933 359.89906960 C 9 8 7 2.546385896426 10.26944004 179.94672357 C 8 7 6 1.276157251519 166.05541498 359.89241649 C 7 6 5 1.274802825004 161.93799157 0.00000000 C 6 5 4 1.274829565628 166.39243598 0.06568084 C 5 4 3 1.275767282885 166.80928605 0.13574212 C 4 3 2 1.273788123560 167.26819712 0.15847086 C 3 2 1 1.275841570833 167.20588652 0.00000000 C 2 1 18 1.275689608466 167.51059833 179.99972136 C 3 2 1 1.275336345906 6.35598361 180.00314683 C 2 1 18 1.275225039391 6.48846463 0.00000000 C 19 17 16 1.274981723858 173.33303531 0.00000000 C 17 16 15 1.274889694786 3.51073241 179.98127656 C 16 15 14 1.274886430219 6.93247356 179.91745467 C 15 14 13 1.276059934109 10.62379321 180.00404146 C 40 15 20 1.274793309306 173.08992538 0.00000000 C 22 13 23 1.274887343619 173.06456016 0.05394922 C 13 12 11 1.274703185087 6.91387725 180.05951544 C 24 11 25 1.274844797240 173.84892484 0.10911703 C 11 10 9 1.275274245094 5.94007979 180.00408344 C 10 9 8 1.275245381602 6.37119414 179.84042019 C 27 9 26 1.275043917845 3.43413105 179.91196737 C 28 8 29 1.274950063657 172.73361951 0.00000000 C 8 7 6 1.274944700598 7.11049507 179.91292809 C 7 6 5 1.276055722779 10.57054328 180.00487930 C 50 7 29 1.274868420166 173.03699184 0.00000000 C 31 5 32 1.274927712548 173.27843467 0.05256890 C 5 4 3 1.274732769925 6.76277161 180.05972304 C 33 3 35 1.274910536257 173.73458530 0.11703791 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.199493528947 0.00000000 0.00000000 C 2 1 0 7.200760409917 161.01524050 0.00000000 C 3 2 1 7.200693517109 160.77842660 0.04408133 C 4 3 2 7.195319276344 160.61445340 0.18760790 C 5 4 3 7.196402138250 159.98560638 0.16447054 C 6 5 4 9.549445230792 155.76602877 0.07043093 C 7 6 5 7.194133943262 155.06286689 0.00000000 C 8 7 6 11.880687324715 152.18217410 359.85850299 C 9 8 7 7.200176194449 153.71868738 359.84597684 C 10 9 8 7.204679528174 161.89499243 359.84192128 C 11 10 9 7.201519506284 161.56969736 0.04326828 C 12 11 10 7.193866556891 160.41875188 0.18366496 C 13 12 11 7.194052224497 159.39115532 0.16792713 C 14 13 12 9.547202409305 155.13488195 0.06928145 C 15 14 13 7.195768834218 155.20936953 0.00000000 C 16 15 14 4.811800430378 162.92602103 359.89366051 C 1 2 3 2.409632372467 6.52951078 180.00131326 C 17 16 15 2.411342378118 170.15970021 359.93845720 C 15 14 13 2.408970725932 161.91682507 0.00000000 C 14 13 12 2.408929174509 165.93411283 0.06559599 C 13 12 11 2.410925706133 166.44458089 0.13827013 C 12 11 10 2.407019297803 167.20266401 0.15428034 C 11 10 9 2.411000704462 167.90082484 0.00000000 C 10 9 8 2.410438026103 167.85097287 359.83994066 C 9 8 7 2.409645822359 160.18773933 359.89906960 C 9 8 7 4.811971975525 10.26944004 179.94672357 C 8 7 6 2.411587709188 166.05541498 359.89241649 C 7 6 5 2.409028214007 161.93799157 0.00000000 C 6 5 4 2.409078746463 166.39243598 0.06568084 C 5 4 3 2.410850775270 166.80928605 0.13574212 C 4 3 2 2.407110706169 167.26819712 0.15847086 C 3 2 1 2.410991159146 167.20588652 0.00000000 C 2 1 18 2.410703991889 167.51059833 179.99972136 C 3 2 1 2.410036422397 6.35598361 180.00314683 C 2 1 18 2.409826083568 6.48846463 0.00000000 C 19 17 16 2.409366283846 173.33303531 0.00000000 C 17 16 15 2.409192374104 3.51073241 179.98127656 C 16 15 14 2.409186204966 6.93247356 179.91745467 C 15 14 13 2.411403805935 10.62379321 180.00404146 C 40 15 20 2.409010231944 173.08992538 0.00000000 C 22 13 23 2.409187931042 173.06456016 0.05394922 C 13 12 11 2.408839921851 6.91387725 180.05951544 C 24 11 25 2.409107530038 173.84892484 0.10911703 C 11 10 9 2.409919068870 5.94007979 180.00408344 C 10 9 8 2.409864524776 6.37119414 179.84042019 C 27 9 26 2.409483813448 3.43413105 179.91196737 C 28 8 29 2.409306454736 172.73361951 0.00000000 C 8 7 6 2.409296320025 7.11049507 179.91292809 C 7 6 5 2.411395847676 10.57054328 180.00487930 C 50 7 29 2.409152170899 173.03699184 0.00000000 C 31 5 32 2.409264217262 173.27843467 0.05256890 C 5 4 3 2.408895829094 6.76277161 180.05972304 C 33 3 35 2.409231758777 173.73458530 0.11703791 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29178 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71677 la=0 lb=0: 8334 shell pairs la=1 lb=0: 11554 shell pairs la=1 lb=1: 4068 shell pairs la=2 lb=0: 2846 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.22 MB left = 7453.78 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.203705080281 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.499e-09 Time for diagonalization ... 0.146 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.961e-06 Time for construction of square roots ... 0.155 sec Total time needed ... 0.316 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327370 Total number of batches ... 5131 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.0 sec Maximum memory used throughout the entire GUESS-calculation: 82.6 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 -2055.8228581781690991 0.00e+00 3.10e-04 6.19e-04 8.31e-03 0.700 1.5 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8238205072307210 -9.62e-04 2.81e-04 5.60e-04 5.86e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8245090976374740 -6.89e-04 2.02e-04 3.94e-04 4.10e-03 0.700 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -2055.8249914199009254 -4.82e-04 4.79e-04 9.49e-04 2.87e-03 1.9 *** Restarting incremental Fock matrix formation *** 5 -2055.8261178593643308 -1.13e-03 4.02e-05 1.04e-04 6.23e-05 1.8 6 -2055.8261167515324814 1.11e-06 2.74e-05 5.06e-05 2.04e-04 1.1 7 -2055.8261180615950252 -1.31e-06 5.51e-06 1.91e-05 8.15e-06 1.5 8 -2055.8261180723498001 -1.08e-08 5.03e-06 1.28e-05 4.30e-06 1.2 9 -2055.8261180779313690 -5.58e-09 2.71e-06 8.23e-06 3.60e-06 1.3 10 -2055.8261180763679477 1.56e-09 1.82e-06 4.97e-06 6.98e-06 1.4 11 -2055.8261180787799276 -2.41e-09 9.85e-07 3.81e-06 6.50e-07 2.0 12 -2055.8261180787071680 7.28e-11 4.82e-07 2.22e-06 1.00e-06 1.5 13 -2055.8261180788936144 -1.86e-10 4.50e-07 1.42e-06 3.67e-07 1.9 14 -2055.8261180788663296 2.73e-11 2.30e-07 8.77e-07 4.16e-07 1.5 15 -2055.8261180789090758 -4.27e-11 1.85e-07 5.57e-07 7.95e-08 1.7 16 -2055.8261180789045284 4.55e-12 9.23e-08 3.26e-07 1.96e-07 1.7 17 -2055.8261180789072569 -2.73e-12 1.13e-07 3.76e-07 6.60e-08 2.2 18 -2055.8261180789136233 -6.37e-12 5.93e-08 2.06e-07 6.62e-08 1.8 19 -2055.8261180789072569 6.37e-12 6.84e-08 1.45e-07 3.03e-08 1.8 20 -2055.8261180789081664 -9.09e-13 3.66e-08 9.85e-08 4.96e-08 2.4 21 -2055.8261180789154423 -7.28e-12 4.12e-08 8.67e-08 1.00e-08 1.9 22 -2055.8261180789036189 1.18e-11 2.20e-08 4.43e-08 1.28e-08 2.4 23 -2055.8261180789145328 -1.09e-11 1.41e-08 3.20e-08 4.58e-09 2.1 24 -2055.8261180789154423 -9.09e-13 1.07e-08 2.15e-08 6.86e-09 2.1 *** Restarting incremental Fock matrix formation *** 25 -2055.8261180789027094 1.27e-11 9.28e-09 2.11e-08 2.57e-09 2.4 26 -2055.8261180789118043 -9.09e-12 5.74e-09 9.02e-09 1.88e-09 2.5 27 -2055.8261180789045284 7.28e-12 3.93e-09 7.49e-09 1.93e-09 2.3 28 -2055.8261180789045284 0.00e+00 1.23e-10 2.57e-10 1.03e-09 2.3 ***Energy convergence achieved*** 29 -2055.8261180789190803 -1.46e-11 0.00e+00 0.00e+00 9.99e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 30 -2055.8261180789190803 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82611807891908 Eh -55941.87270 eV Components: Nuclear Repulsion : 3317.20370508028054 Eh 90265.70183 eV Electronic Energy : -5373.02982315919962 Eh -146207.57454 eV One Electron Energy: -9352.66881147912500 Eh -254499.05684 eV Two Electron Energy: 3979.63898831992537 Eh 108291.48230 eV Virial components: Potential Energy : -4103.17759123704400 Eh -111653.13859 eV Kinetic Energy : 2047.35147315812515 Eh 55711.26589 eV Virial Ratio : 2.00413932098709 DFT components: N(Alpha) : 161.999999482695 electrons N(Beta) : 161.999999482695 electrons N(Total) : 323.999998965390 electrons E(X) : -280.290955019347 Eh E(C) : -10.571061789183 Eh E(XC) : -290.862016808530 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.8731e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9904e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 5 sec Finished LeanSCF after 65.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020642495 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811627 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843948946771 ------------------------- -------------------- ************************************************************ * 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 : -0.000000213 0.000021257 -0.000000075 2 C : 0.000006660 0.000019997 -0.000000129 3 C : 0.000012993 0.000016942 -0.000000109 4 C : 0.000018039 0.000011812 -0.000000021 5 C : 0.000021642 0.000005193 0.000000064 6 C : 0.000022901 -0.000002735 0.000000108 7 C : 0.000019573 -0.000013727 0.000000101 8 C : 0.000013029 -0.000019497 0.000000034 9 C : -0.000000102 -0.000021578 -0.000000079 10 C : -0.000006551 -0.000019028 -0.000000124 11 C : -0.000012307 -0.000016372 -0.000000106 12 C : -0.000018058 -0.000012172 -0.000000024 13 C : -0.000022284 -0.000005479 0.000000064 14 C : -0.000023566 0.000002954 0.000000109 15 C : -0.000019235 0.000013833 0.000000098 16 C : -0.000012571 0.000018959 0.000000035 17 C : -0.000007598 0.000020778 -0.000000002 18 C : 0.000002153 0.000021202 -0.000000106 19 C : -0.000005119 0.000021343 -0.000000020 20 C : -0.000017027 0.000015711 0.000000079 21 C : -0.000023205 0.000005922 0.000000113 22 C : -0.000023148 -0.000002788 0.000000086 23 C : -0.000019779 -0.000010237 0.000000003 24 C : -0.000014294 -0.000015247 -0.000000083 25 C : -0.000008461 -0.000018118 -0.000000123 26 C : -0.000002509 -0.000021084 -0.000000108 27 C : 0.000005103 -0.000022076 -0.000000024 28 C : 0.000010543 -0.000020854 0.000000015 29 C : 0.000017506 -0.000015839 0.000000082 30 C : 0.000022763 -0.000005576 0.000000113 31 C : 0.000022406 0.000002649 0.000000085 32 C : 0.000019539 0.000009811 0.000000006 33 C : 0.000014849 0.000015397 -0.000000082 34 C : 0.000008926 0.000019327 -0.000000130 35 C : 0.000010971 0.000018164 -0.000000122 36 C : 0.000004449 0.000020747 -0.000000123 37 C : -0.000002650 0.000021518 -0.000000043 38 C : -0.000010198 0.000020171 0.000000017 39 C : -0.000014966 0.000017611 0.000000054 40 C : -0.000020850 0.000011391 0.000000109 41 C : -0.000022292 0.000008790 0.000000114 42 C : -0.000023665 0.000000036 0.000000101 43 C : -0.000021287 -0.000008036 0.000000031 44 C : -0.000016341 -0.000013963 -0.000000058 45 C : -0.000010313 -0.000017234 -0.000000117 46 C : -0.000004631 -0.000020149 -0.000000121 47 C : 0.000002451 -0.000022108 -0.000000047 48 C : 0.000007767 -0.000021536 -0.000000005 49 C : 0.000015477 -0.000017956 0.000000055 50 C : 0.000020991 -0.000011130 0.000000111 51 C : 0.000022135 -0.000008431 0.000000115 52 C : 0.000022898 0.000000010 0.000000099 53 C : 0.000020814 0.000007631 0.000000033 54 C : 0.000016646 0.000013797 -0.000000055 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 ... 0.0001641361 RMS gradient ... 0.0000128958 MAX gradient ... 0.0000236647 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000488833 -0.000594362 -0.000001074 2 C : -0.000398998 -0.000289669 0.000002763 3 C : -0.000100458 0.000092006 -0.000006599 4 C : 0.000756097 -0.002033708 0.000013073 5 C : -0.000384249 0.000126958 0.000007143 6 C : -0.000345687 -0.000241330 0.000000245 7 C : 0.000012109 -0.000697930 0.000003662 8 C : 0.000442770 0.000511473 0.000000486 9 C : -0.000544373 0.000527120 -0.000000831 10 C : 0.000352879 0.000217325 0.000002097 11 C : 0.000091658 -0.000074036 -0.000006170 12 C : -0.000867172 0.001982913 0.000013772 13 C : 0.000368912 -0.000123821 0.000007524 14 C : 0.000356196 0.000282126 0.000000256 15 C : -0.000068701 0.000686741 0.000003674 16 C : -0.000451675 -0.000499562 0.000000672 17 C : -0.000547085 -0.000626766 -0.000001474 18 C : -0.000413700 0.000353327 -0.000009500 19 C : 0.000674233 0.000306757 -0.000002530 20 C : -0.000195503 -0.001013577 0.000004134 21 C : -0.000262820 -0.000577277 0.000000232 22 C : 0.000052483 0.000131665 -0.000000117 23 C : 0.001223974 -0.002177158 -0.000007140 24 C : -0.000315484 0.000471019 0.000005118 25 C : -0.000234296 0.000110921 0.000000746 26 C : 0.000402661 -0.000351158 -0.000009993 27 C : -0.000669298 -0.000315636 -0.000002459 28 C : -0.000508543 -0.000637173 0.000001557 29 C : 0.000214711 0.001003084 0.000005019 30 C : 0.000230537 0.000587672 0.000000293 31 C : -0.000036502 -0.000130659 -0.000000111 32 C : -0.001174739 0.002192314 -0.000007358 33 C : 0.000313371 -0.000495509 0.000005482 34 C : 0.000406993 0.000188535 -0.000001341 35 C : -0.000168787 -0.000045670 -0.000000391 36 C : 0.000375257 0.000064179 -0.000002102 37 C : -0.000709137 0.000224151 0.000012118 38 C : 0.000522987 0.000611946 0.000001351 39 C : 0.000341611 0.000674340 -0.000006608 40 C : 0.000017762 -0.000512029 -0.000000649 41 C : 0.000124850 0.000539323 0.000000395 42 C : -0.000263844 -0.000201697 0.000000724 43 C : -0.000717568 0.000932069 -0.000004882 44 C : 0.000244033 -0.000779172 -0.000009175 45 C : 0.000155702 -0.000028289 -0.000000812 46 C : -0.000367068 -0.000053824 -0.000001851 47 C : 0.000705909 -0.000236278 0.000011377 48 C : 0.000544939 0.000627278 -0.000001658 49 C : -0.000323189 -0.000691509 -0.000007048 50 C : 0.000032397 0.000468215 -0.000000518 51 C : -0.000133251 -0.000549052 0.000000368 52 C : 0.000224695 0.000202996 0.000000391 53 C : 0.000710357 -0.000930184 -0.000004463 54 C : -0.000186791 0.000790582 -0.000007820 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000018783 0.0000010549 -0.0003279150 Norm of the Cartesian gradient ... 0.0065006954 RMS gradient ... 0.0005107429 MAX gradient ... 0.0021923144 ------- TIMINGS ------- Total SCF gradient time .... 1.292 sec Densities .... 0.029 sec ( 2.2%) One electron gradient .... 0.077 sec ( 6.0%) RI-J Coulomb gradient .... 0.375 sec ( 29.0%) XC gradient .... 0.695 sec ( 53.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843948947 Eh Current gradient norm .... 0.006500695 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 .... 0.944503311 Lowest eigenvalues of augmented Hessian: -0.000050948 0.000178680 0.009999960 0.009999998 0.009999999 Length of the computed step .... 0.347803857 The final length of the internal step .... 0.347803857 Converting the step to Cartesian space: Initial RMS(Int)= 0.0262167021 Transforming coordinates: Iter 0: RMS(Cart)= 0.0617618932 RMS(Int)= 0.0262176924 Iter 5: RMS(Cart)= 0.0000078412 RMS(Int)= 0.0000020432 Iter 10: RMS(Cart)= 0.0000002657 RMS(Int)= 0.0000000689 done Storing new coordinates .... done The predicted energy change is .... -0.000028556 Previously predicted energy change .... -0.000020679 Actually observed energy change .... -0.000029105 Ratio of predicted to observed change .... 1.407467741 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000291053 0.0000050000 NO RMS gradient 0.0002862582 0.0001000000 NO MAX gradient 0.0017472780 0.0003000000 NO RMS step 0.0262167021 0.0020000000 NO MAX step 0.2022980082 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1071 Max(Angles) 0.36 Max(Dihed) 0.34 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0111 -0.000020 -0.0111 11.0000 2. B(C 6,C 0) 19.7243 -0.000010 -0.0389 19.6853 3. B(C 6,C 3) 12.0186 -0.000006 0.0095 12.0282 4. B(C 13,C 3) 20.7252 -0.000002 -0.0138 20.7113 5. B(C 13,C 6) 21.8208 0.000022 -0.1071 21.7137 6. B(C 13,C 0) 14.0214 0.000003 0.0171 14.0386 7. B(C 17,C 0) 1.2751 -0.000150 -0.0001 1.2750 8. B(C 18,C 16) 1.2760 0.000383 -0.0000 1.2760 9. B(C 19,C 14) 1.2748 -0.000440 0.0004 1.2752 10. B(C 20,C 13) 1.2748 -0.000447 0.0005 1.2753 11. B(C 21,C 12) 1.2758 -0.000166 -0.0003 1.2755 12. B(C 22,C 11) 1.2737 -0.001747 -0.0002 1.2735 13. B(C 23,C 10) 1.2758 0.000177 0.0001 1.2760 14. B(C 24,C 6) 14.0871 -0.000049 -0.0012 14.0859 15. B(C 24,C 3) 20.5870 -0.000104 0.1044 20.6913 16. B(C 24,C 0) 20.8916 -0.000103 0.0957 20.9873 17. B(C 24,C 13) 13.1213 -0.000035 -0.0032 13.1180 18. B(C 24,C 9) 1.2755 0.000182 0.0001 1.2756 19. B(C 25,C 8) 1.2751 -0.000173 -0.0001 1.2750 20. B(C 27,C 7) 1.2762 0.000427 -0.0001 1.2761 21. B(C 28,C 6) 1.2748 -0.000413 0.0004 1.2752 22. B(C 29,C 5) 1.2748 -0.000358 0.0005 1.2753 23. B(C 30,C 4) 1.2758 -0.000151 -0.0004 1.2754 24. B(C 31,C 3) 1.2738 -0.001747 -0.0002 1.2736 25. B(C 32,C 2) 1.2758 0.000197 0.0001 1.2760 26. B(C 33,C 1) 1.2757 0.000234 0.0000 1.2757 27. B(C 34,C 33) 1.2755 -0.000064 0.0000 1.2755 28. B(C 34,C 2) 1.2753 0.000063 -0.0001 1.2753 29. B(C 35,C 17) 1.2759 0.000287 0.0001 1.2760 30. B(C 35,C 1) 1.2752 -0.000052 -0.0001 1.2751 31. B(C 36,C 18) 1.2750 -0.000361 -0.0000 1.2750 32. B(C 36,C 0) 1.2759 0.000329 0.0000 1.2760 33. B(C 37,C 16) 1.2749 -0.000347 0.0001 1.2750 34. B(C 37,C 15) 1.2762 0.000390 -0.0001 1.2761 35. B(C 38,C 19) 1.2762 0.000446 -0.0003 1.2760 36. B(C 38,C 15) 1.2749 -0.000262 0.0002 1.2751 37. B(C 39,C 14) 1.2761 0.000066 -0.0005 1.2756 38. B(C 40,C 39) 1.2748 -0.000373 0.0004 1.2752 39. B(C 40,C 20) 1.2761 0.000170 -0.0007 1.2754 40. B(C 41,C 21) 1.2749 -0.000304 0.0004 1.2753 41. B(C 41,C 13) 1.2759 -0.000100 -0.0005 1.2754 42. B(C 42,C 22) 1.2766 0.000741 0.0000 1.2766 43. B(C 42,C 12) 1.2747 -0.000381 0.0001 1.2748 44. B(C 43,C 23) 1.2748 -0.000381 -0.0001 1.2748 45. B(C 43,C 11) 1.2762 0.000378 -0.0000 1.2762 46. B(C 44,C 24) 1.2755 -0.000097 0.0000 1.2755 47. B(C 44,C 10) 1.2753 0.000056 -0.0000 1.2752 48. B(C 45,C 25) 1.2758 0.000255 0.0001 1.2759 49. B(C 45,C 9) 1.2752 -0.000081 -0.0001 1.2751 50. B(C 46,C 26) 1.2750 -0.000317 -0.0000 1.2750 51. B(C 46,C 8) 1.2759 0.000374 0.0001 1.2760 52. B(C 47,C 27) 1.2750 -0.000308 0.0001 1.2750 53. B(C 47,C 26) 1.2760 0.000421 -0.0000 1.2760 54. B(C 48,C 28) 1.2762 0.000481 -0.0003 1.2759 55. B(C 48,C 7) 1.2749 -0.000225 0.0002 1.2751 56. B(C 49,C 6) 1.2761 0.000118 -0.0005 1.2756 57. B(C 50,C 49) 1.2749 -0.000304 0.0004 1.2752 58. B(C 50,C 29) 1.2761 0.000258 -0.0007 1.2754 59. B(C 51,C 30) 1.2749 -0.000285 0.0004 1.2753 60. B(C 51,C 5) 1.2758 -0.000078 -0.0004 1.2754 61. B(C 52,C 31) 1.2765 0.000735 0.0000 1.2765 62. B(C 52,C 4) 1.2747 -0.000375 0.0001 1.2748 63. B(C 53,C 32) 1.2749 -0.000382 -0.0001 1.2748 64. B(C 53,C 3) 1.2761 0.000351 0.0000 1.2762 65. A(C 17,C 0,C 36) 174.05 0.000317 -0.06 173.99 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000004 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 174.00 0.000331 -0.06 173.94 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000005 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.56 0.000023 -0.02 173.54 70. L(C 31,C 3,C 53,C 52, 1) 173.86 0.000134 -0.04 173.82 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000001 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000003 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.57 0.000358 0.02 173.59 74. A(C 29,C 5,C 51) 173.32 0.000343 0.02 173.34 75. A(C 28,C 6,C 49) 172.51 -0.000382 0.14 172.65 76. A(C 27,C 7,C 48) 173.17 0.000030 -0.00 173.16 77. A(C 25,C 8,C 46) 173.89 0.000400 -0.09 173.80 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000004 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.22 0.000211 -0.18 174.04 80. L(C 23,C 10,C 44,C 24, 1) 173.84 0.000040 -0.01 173.83 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000005 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000001 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.71 0.000347 0.06 173.77 84. L(C 21,C 12,C 42,C 41, 1) 173.36 0.000311 0.05 173.41 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000003 -0.00 180.00 86. A(C 20,C 13,C 41) 173.11 0.000126 0.00 173.11 87. A(C 19,C 14,C 39) 172.54 -0.000332 0.15 172.69 88. A(C 37,C 15,C 38) 173.37 0.000121 -0.07 173.29 89. L(C 18,C 16,C 37,C 36, 1) 173.67 0.000353 -0.03 173.65 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000009 -0.01 179.99 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000006 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.43 -0.000269 0.05 173.48 93. A(C 16,C 18,C 36) 173.33 -0.000132 -0.04 173.30 94. A(C 14,C 19,C 38) 173.52 0.000470 -0.04 173.47 95. A(C 13,C 20,C 40) 172.75 -0.000192 0.08 172.83 96. A(C 12,C 21,C 41) 173.06 0.000081 -0.02 173.05 97. A(C 11,C 22,C 42) 173.35 0.000113 -0.07 173.28 98. A(C 10,C 23,C 43) 173.85 0.000074 -0.05 173.79 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000004 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 174.03 -0.000196 -0.19 173.83 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000006 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.43 -0.000243 0.01 173.44 103. A(C 46,C 26,C 47) 173.11 -0.000155 0.01 173.11 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000011 0.01 180.01 105. L(C 7,C 27,C 47,C 48, 1) 172.73 -0.000237 0.04 172.78 106. A(C 6,C 28,C 48) 173.36 0.000352 -0.04 173.32 107. A(C 5,C 29,C 50) 172.93 0.000017 0.11 173.04 108. A(C 4,C 30,C 51) 173.28 0.000197 -0.04 173.24 109. A(C 3,C 31,C 52) 173.46 -0.000051 -0.14 173.32 110. A(C 2,C 32,C 53) 173.73 -0.000022 -0.08 173.66 111. L(C 1,C 33,C 34,C 2, 1) 173.36 -0.000204 -0.07 173.29 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000004 -0.00 180.00 113. A(C 2,C 34,C 33) 173.78 0.000062 -0.19 173.60 114. A(C 1,C 35,C 17) 173.55 -0.000124 -0.07 173.48 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000000 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.31 -0.000281 0.07 173.39 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000010 0.00 180.01 118. L(C 15,C 37,C 16,C 38, 1) 172.98 -0.000136 -0.02 172.96 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000002 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.84 -0.000043 -0.01 172.83 121. A(C 14,C 39,C 40) 173.09 0.000029 0.36 173.45 122. A(C 20,C 40,C 39) 172.74 -0.000196 0.18 172.91 123. A(C 13,C 41,C 21) 172.71 -0.000246 0.01 172.72 124. A(C 12,C 42,C 22) 172.95 -0.000174 0.09 173.05 125. A(C 11,C 43,C 23) 173.31 -0.000176 -0.05 173.26 126. A(C 10,C 44,C 24) 174.08 -0.000013 -0.28 173.80 127. A(C 9,C 45,C 25) 173.73 -0.000168 -0.11 173.61 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.13 -0.000249 0.08 173.21 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000009 -0.01 179.99 131. L(C 26,C 47,C 27,C 46, 1) 173.45 0.000302 0.03 173.48 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000002 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.66 -0.000167 0.04 172.70 134. A(C 6,C 49,C 50) 173.04 -0.000020 0.33 173.36 135. A(C 29,C 50,C 49) 172.83 -0.000090 0.19 173.03 136. A(C 5,C 51,C 30) 172.97 -0.000028 0.02 172.99 137. A(C 4,C 52,C 31) 173.12 -0.000239 0.04 173.16 138. A(C 3,C 53,C 32) 173.25 -0.000381 -0.11 173.14 139. D(C 18,C 16,C 15,C 38) -0.05 -0.000019 0.16 0.12 140. D(C 16,C 18,C 0,C 17) -0.09 -0.000040 0.27 0.19 141. D(C 14,C 19,C 15,C 37) -0.08 -0.000034 0.23 0.15 142. D(C 38,C 19,C 14,C 39) -0.01 -0.000018 0.02 0.01 143. D(C 40,C 20,C 13,C 41) 0.00 0.000008 -0.01 -0.01 144. D(C 47,C 26,C 8,C 25) -0.09 -0.000039 0.27 0.18 145. D(C 7,C 27,C 26,C 46) -0.05 -0.000023 0.12 0.07 146. D(C 6,C 28,C 7,C 27) -0.09 -0.000036 0.25 0.16 147. D(C 48,C 28,C 6,C 49) -0.01 -0.000018 0.01 0.01 148. D(C 50,C 29,C 5,C 51) 0.00 0.000008 -0.02 -0.01 149. D(C 33,C 34,C 32,C 53) 0.08 0.000031 -0.24 -0.17 150. D(C 2,C 34,C 1,C 35) 0.00 0.000002 -0.01 -0.01 151. D(C 17,C 35,C 33,C 34) 0.00 -0.000002 -0.01 -0.00 152. D(C 1,C 35,C 0,C 36) -0.07 -0.000033 0.23 0.15 153. D(C 15,C 37,C 18,C 36) -0.04 -0.000022 0.11 0.07 154. D(C 40,C 39,C 14,C 19) -0.01 -0.000011 0.02 0.01 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000005 0.00 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000002 -0.00 -0.00 157. D(C 13,C 41,C 21,C 12) 0.01 0.000020 -0.03 -0.02 158. D(C 21,C 41,C 13,C 20) 0.01 0.000014 -0.03 -0.02 159. D(C 12,C 42,C 22,C 11) 0.01 0.000029 -0.05 -0.03 160. D(C 22,C 42,C 21,C 41) 0.11 0.000042 -0.34 -0.23 161. D(C 11,C 43,C 23,C 10) 0.01 0.000024 -0.04 -0.03 162. D(C 23,C 43,C 22,C 42) 0.10 0.000041 -0.33 -0.22 163. D(C 24,C 44,C 23,C 43) 0.07 0.000029 -0.23 -0.16 164. D(C 10,C 44,C 9,C 45) 0.00 0.000002 -0.02 -0.01 165. D(C 25,C 45,C 24,C 44) 0.00 -0.000002 -0.01 -0.01 166. D(C 9,C 45,C 8,C 46) -0.07 -0.000032 0.22 0.15 167. D(C 26,C 47,C 7,C 48) -0.05 -0.000020 0.17 0.12 168. D(C 50,C 49,C 6,C 28) -0.01 -0.000012 0.01 0.01 169. D(C 49,C 50,C 29,C 5) -0.00 0.000002 -0.01 -0.01 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000005 0.00 -0.00 171. D(C 5,C 51,C 30,C 4) 0.01 0.000020 -0.03 -0.02 172. D(C 30,C 51,C 5,C 29) 0.01 0.000014 -0.05 -0.03 173. D(C 4,C 52,C 31,C 3) 0.01 0.000029 -0.05 -0.03 174. D(C 31,C 52,C 30,C 51) 0.10 0.000041 -0.33 -0.23 175. D(C 3,C 53,C 32,C 2) 0.01 0.000025 -0.04 -0.03 176. D(C 32,C 53,C 31,C 52) 0.10 0.000041 -0.32 -0.22 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.263 %) Internal coordinates : 0.000 s ( 0.604 %) B/P matrices and projection : 0.006 s (48.844 %) Hessian update/contruction : 0.001 s ( 5.569 %) Making the step : 0.003 s (23.949 %) Converting the step to Cartesian: 0.001 s ( 5.000 %) Storing new data : 0.000 s ( 0.350 %) Checking convergence : 0.000 s ( 0.893 %) Final printing : 0.002 s (14.510 %) Total time : 0.011 s Time for energy+gradient : 128.222 s Time for complete geometry iter : 141.019 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.425611 10.836771 0.021507 C 3.340197 10.260313 0.032263 C 6.707647 8.478400 0.026917 C 9.288549 5.675717 0.007805 C 10.778231 2.172120 -0.014241 C 10.977176 -1.630365 -0.028684 C 9.169149 -6.351932 -0.027399 C 6.458645 -9.025600 -0.011649 C 0.441538 -10.850789 0.021791 C -3.316663 -10.225668 0.032212 C -6.681128 -8.434608 0.026852 C -9.290915 -5.657911 0.008008 C -10.817181 -2.170538 -0.014156 C -11.023873 1.630327 -0.028676 C -9.170350 6.332898 -0.027191 C -6.440118 8.987454 -0.011649 C -4.171828 10.144230 0.001713 C 0.848483 10.788172 0.026880 C -2.952571 10.520430 0.008509 C -8.366701 7.322950 -0.023051 C -10.781566 2.882354 -0.030640 C -11.042533 -0.915151 -0.020325 C -9.936008 -4.559868 0.000582 C -7.652958 -7.607770 0.021638 C -4.500674 -9.750934 0.032168 C -0.831808 -10.785335 0.027073 C 2.970871 -10.555713 0.008782 C 5.361169 -9.676619 -0.005057 C 8.375232 -7.349838 -0.023238 C 10.742811 -2.883962 -0.030696 C 10.996171 0.915477 -0.020348 C 9.920933 4.570261 0.000374 C 7.672909 7.643901 0.021577 C 4.528927 9.797238 0.032327 C 5.655265 9.198674 0.030509 C 2.109792 10.595103 0.030482 C -1.698740 10.751566 0.015132 C -5.341037 9.635802 -0.005159 C -7.455216 8.215837 -0.017651 C -9.841693 5.248258 -0.029819 C -10.384827 4.094536 -0.031018 C -11.114198 0.358103 -0.025229 C -10.449484 -3.391121 -0.006877 C -8.528892 -6.681621 0.015345 C -5.626689 -9.151801 0.030377 C -2.090230 -10.574755 0.030547 C 1.715432 -10.778195 0.015434 C 4.191481 -10.184040 0.001917 C 7.470089 -8.249138 -0.017750 C 9.829097 -5.260303 -0.030006 C 10.358319 -4.100057 -0.031140 C 11.064587 -0.357978 -0.025217 C 10.421497 3.395973 -0.007043 C 8.539291 6.708747 0.015190 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.804288 20.478529 0.040642 1 C 6.0000 0 12.011 6.312057 19.389181 0.060969 2 C 6.0000 0 12.011 12.675616 16.021854 0.050866 3 C 6.0000 0 12.011 17.552814 10.725552 0.014749 4 C 6.0000 0 12.011 20.367905 4.104712 -0.026912 5 C 6.0000 0 12.011 20.743857 -3.080943 -0.054205 6 C 6.0000 0 12.011 17.327181 -12.003411 -0.051777 7 C 6.0000 0 12.011 12.205071 -17.055913 -0.022014 8 C 6.0000 0 12.011 0.834386 -20.505020 0.041179 9 C 6.0000 0 12.011 -6.267585 -19.323711 0.060872 10 C 6.0000 0 12.011 -12.625503 -15.939099 0.050743 11 C 6.0000 0 12.011 -17.557285 -10.691903 0.015133 12 C 6.0000 0 12.011 -20.441509 -4.101723 -0.026752 13 C 6.0000 0 12.011 -20.832101 3.080872 -0.054190 14 C 6.0000 0 12.011 -17.329449 11.967443 -0.051384 15 C 6.0000 0 12.011 -12.170058 16.983827 -0.022013 16 C 6.0000 0 12.011 -7.883613 19.169816 0.003237 17 C 6.0000 0 12.011 1.603401 20.386690 0.050796 18 C 6.0000 0 12.011 -5.579551 19.880732 0.016080 19 C 6.0000 0 12.011 -15.810773 13.838370 -0.043560 20 C 6.0000 0 12.011 -20.374206 5.446860 -0.057902 21 C 6.0000 0 12.011 -20.867364 -1.729385 -0.038409 22 C 6.0000 0 12.011 -18.776333 -8.616902 0.001100 23 C 6.0000 0 12.011 -14.461994 -14.376603 0.040889 24 C 6.0000 0 12.011 -8.505041 -18.426595 0.060788 25 C 6.0000 0 12.011 -1.571888 -20.381330 0.051161 26 C 6.0000 0 12.011 5.614132 -19.947407 0.016596 27 C 6.0000 0 12.011 10.131142 -18.286161 -0.009557 28 C 6.0000 0 12.011 15.826895 -13.889181 -0.043913 29 C 6.0000 0 12.011 20.300971 -5.449899 -0.058008 30 C 6.0000 0 12.011 20.779751 1.730000 -0.038451 31 C 6.0000 0 12.011 18.747846 8.636541 0.000706 32 C 6.0000 0 12.011 14.499698 14.444880 0.040775 33 C 6.0000 0 12.011 8.558431 18.514096 0.061090 34 C 6.0000 0 12.011 10.686902 17.382975 0.057653 35 C 6.0000 0 12.011 3.986929 20.021843 0.057603 36 C 6.0000 0 12.011 -3.210154 20.317516 0.028596 37 C 6.0000 0 12.011 -10.093097 18.209028 -0.009750 38 C 6.0000 0 12.011 -14.088316 15.525682 -0.033356 39 C 6.0000 0 12.011 -18.598104 9.917770 -0.056350 40 C 6.0000 0 12.011 -19.624480 7.737551 -0.058615 41 C 6.0000 0 12.011 -21.002791 0.676716 -0.047676 42 C 6.0000 0 12.011 -19.746663 -6.408290 -0.012995 43 C 6.0000 0 12.011 -16.117271 -12.626434 0.028997 44 C 6.0000 0 12.011 -10.632900 -17.294397 0.057405 45 C 6.0000 0 12.011 -3.949963 -19.983391 0.057725 46 C 6.0000 0 12.011 3.241698 -20.367838 0.029166 47 C 6.0000 0 12.011 7.920752 -19.245046 0.003623 48 C 6.0000 0 12.011 14.116423 -15.588612 -0.033542 49 C 6.0000 0 12.011 18.574302 -9.940533 -0.056704 50 C 6.0000 0 12.011 19.574386 -7.747985 -0.058847 51 C 6.0000 0 12.011 20.909040 -0.676480 -0.047654 52 C 6.0000 0 12.011 19.693775 6.417459 -0.013310 53 C 6.0000 0 12.011 16.136921 12.677695 0.028705 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.809688703827 0.00000000 0.00000000 C 2 1 0 3.809850530968 160.81568021 0.00000000 C 3 2 1 3.810046119698 160.52591446 359.91130963 C 4 3 2 3.807207790370 160.39378060 359.61026933 C 5 4 3 3.807713330945 159.96034243 359.64969961 C 6 5 4 5.055902933066 156.05064796 359.84725571 C 7 6 5 3.807306528825 155.56040071 0.02730682 C 8 7 6 6.287925918045 152.26650999 0.28240354 C 9 8 7 3.809850865398 153.68165904 0.33278886 C 10 9 8 3.811502225050 161.41392461 0.34846499 C 11 10 9 3.810693708384 161.25259381 359.91278664 C 12 11 10 3.806802975627 160.41188758 359.61479629 C 13 12 11 3.806509293641 159.47579570 359.63986762 C 14 13 12 5.054673217811 155.37430335 359.85054206 C 15 14 13 3.808027800786 155.70587133 0.03007145 C 16 15 14 2.546261200035 162.82577051 0.21559370 C 1 2 3 1.275031771459 6.51911419 179.99856762 C 17 16 15 1.275993991505 170.12712780 0.12872089 C 15 14 13 1.275174944430 162.44408733 0.00000000 C 14 13 12 1.275259574642 165.93359298 359.85856737 C 13 12 11 1.275468114825 166.53993721 359.70428206 C 12 11 10 1.273537777632 167.20886011 359.67704971 C 11 10 9 1.275985795232 167.63621603 0.00000000 C 10 9 8 1.275638519754 167.59433710 0.35135341 C 9 8 7 1.275037917823 160.18322168 0.21569708 C 9 8 7 2.546519340080 10.22002594 180.11071948 C 8 7 6 1.276057696769 166.06828028 0.21250933 C 7 6 5 1.275201559476 162.44735060 0.00000000 C 6 5 4 1.275318522406 166.41505063 359.85799242 C 5 4 3 1.275417034274 166.80446838 359.71175758 C 4 3 2 1.273577096525 167.13110903 359.67141439 C 3 2 1 1.275989130669 167.04057538 0.00000000 C 2 1 18 1.275741516745 167.41848849 180.00059696 C 3 2 1 1.275270640456 6.50321131 179.99603211 C 2 1 18 1.275140593196 6.51893570 0.00000000 C 19 17 16 1.274974387415 173.29743183 0.04639947 C 17 16 15 1.274988292961 3.51881753 180.03852549 C 16 15 14 1.275089558525 6.95492560 180.16674200 C 15 14 13 1.275598904824 10.24418846 179.99061871 C 40 15 20 1.275175315852 173.45358569 0.00000000 C 22 13 23 1.275278432353 173.04463669 359.88400743 C 13 12 11 1.274784759411 6.87195061 179.87410711 C 24 11 25 1.274776134170 173.79506164 359.77122602 C 11 10 9 1.275233635564 6.19419837 179.99419444 C 10 9 8 1.275147956859 6.44493999 180.35025942 C 27 9 26 1.275016597758 3.39514410 180.19379120 C 28 8 29 1.275026918358 172.77540179 0.00000000 C 8 7 6 1.275126997469 7.09542866 180.17131470 C 7 6 5 1.275613644130 10.20241306 179.98792333 C 50 7 29 1.275244227158 173.36356045 0.00000000 C 31 5 32 1.275300341893 173.23615115 359.88725220 C 5 4 3 1.274804529190 6.78383517 179.87473902 C 33 3 35 1.274822005767 173.65812034 359.75781545 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.199268305726 0.00000000 0.00000000 C 2 1 0 7.199574114703 160.81568021 0.00000000 C 3 2 1 7.199943723838 160.52591446 359.91130963 C 4 3 2 7.194580058730 160.39378060 359.61026933 C 5 4 3 7.195535391967 159.96034243 359.64969961 C 6 5 4 9.554271903184 156.05064796 359.84725571 C 7 6 5 7.194766647369 155.56040071 0.02730682 C 8 7 6 11.882457935491 152.26650999 0.28240354 C 9 8 7 7.199574746684 153.68165904 0.33278886 C 10 9 8 7.202695364176 161.41392461 0.34846499 C 11 10 9 7.201167489102 161.25259381 359.91278664 C 12 11 10 7.193815069732 160.41188758 359.61479629 C 13 12 11 7.193260091207 159.47579570 359.63986762 C 14 13 12 9.551948078129 155.37430335 359.85054206 C 15 14 13 7.196129653845 155.70587133 0.03007145 C 16 15 14 4.811736333496 162.82577051 0.21559370 C 1 2 3 2.409460860106 6.51911419 179.99856762 C 17 16 15 2.411279192473 170.12712780 0.12872089 C 15 14 13 2.409731417811 162.44408733 0.00000000 C 14 13 12 2.409891345734 165.93359298 359.85856737 C 13 12 11 2.410285429568 166.53993721 359.70428206 C 12 11 10 2.406637620928 167.20886011 359.67704971 C 11 10 9 2.411263703762 167.63621603 0.00000000 C 10 9 8 2.410607448217 167.59433710 0.35135341 C 9 8 7 2.409472475051 160.18322168 0.21569708 C 9 8 7 4.812224147485 10.22002594 180.11071948 C 8 7 6 2.411399577976 166.06828028 0.21250933 C 7 6 5 2.409781712958 162.44735060 0.00000000 C 6 5 4 2.410002740864 166.41505063 359.85799242 C 5 4 3 2.410188901316 166.80446838 359.71175758 C 4 3 2 2.406711922866 167.13110903 359.67141439 C 3 2 1 2.411270006825 167.04057538 0.00000000 C 2 1 18 2.410802084320 167.41848849 180.00059696 C 3 2 1 2.409912257092 6.50321131 179.99603211 C 2 1 18 2.409666503387 6.51893570 0.00000000 C 19 17 16 2.409352419978 173.29743183 0.04639947 C 17 16 15 2.409378697653 3.51881753 180.03852549 C 16 15 14 2.409570061835 6.95492560 180.16674200 C 15 14 13 2.410532586847 10.24418846 179.99061871 C 40 15 20 2.409732119696 173.45358569 0.00000000 C 22 13 23 2.409926981644 173.04463669 359.88400743 C 13 12 11 2.408994074984 6.87195061 179.87410711 C 24 11 25 2.408977775639 173.79506164 359.77122602 C 11 10 9 2.409842327981 6.19419837 179.99419444 C 10 9 8 2.409680418693 6.44493999 180.35025942 C 27 9 26 2.409432185966 3.39514410 180.19379120 C 28 8 29 2.409451689073 172.77540179 0.00000000 C 8 7 6 2.409640811185 7.09542866 180.17131470 C 7 6 5 2.410560440099 10.20241306 179.98792333 C 50 7 29 2.409862343192 173.36356045 0.00000000 C 31 5 32 2.409968384674 173.23615115 359.88725220 C 5 4 3 2.409031434452 6.78383517 179.87473902 C 33 3 35 2.409064460396 173.65812034 359.75781545 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29182 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71688 la=0 lb=0: 8346 shell pairs la=1 lb=0: 11542 shell pairs la=1 lb=1: 4066 shell pairs la=2 lb=0: 2852 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.22 MB left = 7453.78 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3317.082768995286 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.577e-09 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.961e-06 Time for construction of square roots ... 0.156 sec Total time needed ... 0.315 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327374 Total number of batches ... 5131 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.0 sec Maximum memory used throughout the entire GUESS-calculation: 82.6 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 -2055.8179054853112575 0.00e+00 4.72e-04 8.82e-04 1.09e-02 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8203395265422841 -2.43e-03 4.22e-04 7.82e-04 7.68e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8220814977626105 -1.74e-03 3.02e-04 5.62e-04 5.38e-03 0.700 1.8 4 -2055.8233017678580836 -1.22e-03 7.12e-04 1.37e-03 3.76e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2055.8261518145704940 -2.85e-03 3.21e-05 8.10e-05 3.89e-05 1.9 *** Restarting incremental Fock matrix formation *** 6 -2055.8261520126075084 -1.98e-07 4.93e-05 9.56e-05 8.46e-05 1.2 7 -2055.8261505127788951 1.50e-06 3.21e-05 6.57e-05 2.44e-04 1.7 8 -2055.8261524586973792 -1.95e-06 8.28e-06 1.40e-05 1.37e-05 1.7 9 -2055.8261524974509484 -3.88e-08 8.90e-06 1.66e-05 6.22e-06 2.1 10 -2055.8261524958438713 1.61e-09 4.38e-06 1.21e-05 1.22e-05 1.5 11 -2055.8261525035009072 -7.66e-09 4.45e-06 1.22e-05 8.00e-06 1.8 12 -2055.8261525032789905 2.22e-10 2.72e-06 9.33e-06 4.54e-06 1.4 13 -2055.8261525081138643 -4.83e-09 1.57e-06 5.82e-06 1.25e-06 1.5 14 -2055.8261525074080964 7.06e-10 1.06e-06 3.63e-06 2.25e-06 1.5 15 -2055.8261525084103596 -1.00e-09 5.31e-07 2.17e-06 4.37e-07 1.6 16 -2055.8261525083112247 9.91e-11 3.63e-07 1.60e-06 8.23e-07 1.6 17 -2055.8261525084385539 -1.27e-10 2.24e-07 1.06e-06 1.47e-07 1.7 18 -2055.8261525084321875 6.37e-12 1.48e-07 7.47e-07 3.45e-07 1.8 19 -2055.8261525084412824 -9.09e-12 7.47e-08 2.45e-07 3.73e-08 1.8 20 -2055.8261525084431014 -1.82e-12 4.08e-08 1.61e-07 1.03e-07 1.9 21 -2055.8261525084458299 -2.73e-12 5.03e-08 1.06e-07 1.04e-08 1.9 22 -2055.8261525084512868 -5.46e-12 2.15e-08 4.91e-08 2.06e-08 2.0 23 -2055.8261525084558343 -4.55e-12 2.50e-08 5.76e-08 4.41e-09 2.5 24 -2055.8261525084531058 2.73e-12 1.60e-08 3.32e-08 8.84e-09 2.1 25 -2055.8261525084531058 0.00e+00 1.34e-08 4.13e-08 2.87e-09 2.1 ***Energy convergence achieved*** *** Restarting incremental Fock matrix formation *** 26 -2055.8261525084503774 2.73e-12 9.63e-09 2.01e-08 2.80e-09 2.3 27 -2055.8261525084485584 1.82e-12 4.38e-09 6.45e-09 1.52e-09 2.2 28 -2055.8261525084412824 7.28e-12 1.52e-09 2.63e-09 2.13e-09 6.8 29 -2055.8261525084367349 4.55e-12 1.97e-10 2.89e-10 1.01e-09 2.3 30 -2055.8261525084394634 -2.73e-12 0.00e+00 0.00e+00 9.99e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 31 -2055.8261525084394634 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 31 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82615250843946 Eh -55941.87364 eV Components: Nuclear Repulsion : 3317.08276899528619 Eh 90262.41100 eV Electronic Energy : -5372.90892150372565 Eh -146204.28464 eV One Electron Energy: -9352.42683183413465 Eh -254492.47224 eV Two Electron Energy: 3979.51791033040854 Eh 108288.18761 eV Virial components: Potential Energy : -4103.18036936500539 Eh -111653.21419 eV Kinetic Energy : 2047.35421685656593 Eh 55711.34055 eV Virial Ratio : 2.00413799213742 DFT components: N(Alpha) : 161.999999483604 electrons N(Beta) : 161.999999483604 electrons N(Total) : 323.999998967208 electrons E(X) : -280.291533978635 Eh E(C) : -10.571081529146 Eh E(XC) : -290.862615507780 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.8936e-05 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9950e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 12 sec Finished LeanSCF after 72.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020642828 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811623 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.843983714268 ------------------------- -------------------- ************************************************************ * 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 : -0.000000319 0.000021292 0.000000154 2 C : 0.000006668 0.000020222 0.000000274 3 C : 0.000013181 0.000017150 0.000000234 4 C : 0.000018309 0.000011834 0.000000048 5 C : 0.000021714 0.000005032 -0.000000133 6 C : 0.000022665 -0.000002889 -0.000000225 7 C : 0.000019255 -0.000013408 -0.000000213 8 C : 0.000013107 -0.000019351 -0.000000082 9 C : 0.000000075 -0.000021679 0.000000162 10 C : -0.000006658 -0.000019551 0.000000269 11 C : -0.000012605 -0.000016581 0.000000230 12 C : -0.000018145 -0.000012037 0.000000055 13 C : -0.000022225 -0.000005323 -0.000000133 14 C : -0.000023368 0.000003085 -0.000000229 15 C : -0.000018945 0.000013482 -0.000000207 16 C : -0.000012749 0.000018962 -0.000000081 17 C : -0.000007709 0.000020824 -0.000000004 18 C : 0.000002057 0.000021259 0.000000222 19 C : -0.000005211 0.000021359 0.000000034 20 C : -0.000017010 0.000015475 -0.000000171 21 C : -0.000022835 0.000005943 -0.000000237 22 C : -0.000023107 -0.000002646 -0.000000181 23 C : -0.000019826 -0.000010093 -0.000000003 24 C : -0.000014549 -0.000015300 0.000000179 25 C : -0.000008704 -0.000018665 0.000000268 26 C : -0.000002352 -0.000021299 0.000000226 27 C : 0.000005241 -0.000021981 0.000000040 28 C : 0.000010629 -0.000020710 -0.000000044 29 C : 0.000017424 -0.000015579 -0.000000177 30 C : 0.000022335 -0.000005617 -0.000000235 31 C : 0.000022429 0.000002472 -0.000000177 32 C : 0.000019780 0.000009784 -0.000000009 33 C : 0.000015086 0.000015558 0.000000178 34 C : 0.000009014 0.000019598 0.000000278 35 C : 0.000011132 0.000018464 0.000000264 36 C : 0.000004382 0.000020917 0.000000259 37 C : -0.000002749 0.000021502 0.000000084 38 C : -0.000010349 0.000020203 -0.000000045 39 C : -0.000015100 0.000017497 -0.000000121 40 C : -0.000020316 0.000011051 -0.000000225 41 C : -0.000021774 0.000008627 -0.000000236 42 C : -0.000023582 0.000000177 -0.000000213 43 C : -0.000021240 -0.000007865 -0.000000063 44 C : -0.000016530 -0.000013894 0.000000126 45 C : -0.000010662 -0.000017690 0.000000256 46 C : -0.000004590 -0.000020538 0.000000259 47 C : 0.000002620 -0.000022053 0.000000091 48 C : 0.000007882 -0.000021396 -0.000000000 49 C : 0.000015508 -0.000017755 -0.000000125 50 C : 0.000020450 -0.000010825 -0.000000230 51 C : 0.000021584 -0.000008287 -0.000000237 52 C : 0.000022809 -0.000000171 -0.000000208 53 C : 0.000020950 0.000007512 -0.000000066 54 C : 0.000016922 0.000013902 0.000000121 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 ... 0.0001640702 RMS gradient ... 0.0000128906 MAX gradient ... 0.0000235820 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000713557 -0.000507014 0.000004297 2 C : -0.000583848 -0.000236440 -0.000006323 3 C : -0.000377772 0.000202996 0.000013781 4 C : 0.000899095 -0.002396330 -0.000029809 5 C : -0.000359257 -0.000158747 -0.000016409 6 C : -0.000231821 0.000406647 0.000000292 7 C : 0.000351001 -0.000225954 -0.000009118 8 C : 0.000394009 0.000463825 -0.000000721 9 C : -0.000759898 0.000430000 0.000004647 10 C : 0.000542910 0.000124889 -0.000004484 11 C : 0.000386343 -0.000151697 0.000012489 12 C : -0.000994590 0.002372053 -0.000030984 13 C : 0.000346382 0.000131341 -0.000017320 14 C : 0.000235424 -0.000373906 0.000000391 15 C : -0.000406482 0.000215620 -0.000009518 16 C : -0.000410818 -0.000438605 -0.000000976 17 C : -0.000538882 -0.000623178 0.000003383 18 C : -0.000700472 0.000298013 0.000018089 19 C : 0.000730925 0.000358622 0.000005656 20 C : 0.000001226 -0.000631102 -0.000007657 21 C : -0.000049624 0.000369632 -0.000001521 22 C : 0.000076806 -0.000410905 0.000001882 23 C : 0.001335465 -0.002643800 0.000018360 24 C : -0.000555253 0.000701688 -0.000012055 25 C : -0.000300688 0.000125323 -0.000001273 26 C : 0.000697123 -0.000300472 0.000019365 27 C : -0.000730763 -0.000357092 0.000005574 28 C : -0.000493958 -0.000624905 -0.000003109 29 C : 0.000031340 0.000601768 -0.000009340 30 C : 0.000008174 -0.000352298 -0.000001482 31 C : -0.000055356 0.000433328 0.000001700 32 C : -0.001270745 0.002646783 0.000018730 33 C : 0.000551111 -0.000730825 -0.000012832 34 C : 0.000449454 0.000142166 0.000002664 35 C : -0.000026896 -0.000000866 0.000002004 36 C : 0.000642679 0.000046307 0.000005679 37 C : -0.000837200 0.000115797 -0.000027267 38 C : 0.000506266 0.000593180 -0.000002708 39 C : 0.000182549 0.000543616 0.000011973 40 C : 0.000450935 -0.000175927 0.000004448 41 C : -0.000156849 -0.000215175 -0.000000928 42 C : -0.000271252 0.000367992 -0.000003317 43 C : -0.000676074 0.001083773 0.000010101 44 C : 0.000316000 -0.000924164 0.000019442 45 C : -0.000000849 -0.000103339 0.000003161 46 C : -0.000639382 -0.000000262 0.000004833 47 C : 0.000842541 -0.000129416 -0.000027066 48 C : 0.000534902 0.000636118 0.000003618 49 C : -0.000185350 -0.000550542 0.000012755 50 C : -0.000359227 0.000115618 0.000003658 51 C : 0.000129879 0.000226279 -0.000000677 52 C : 0.000217280 -0.000355038 -0.000002151 53 C : 0.000661138 -0.001069875 0.000009133 54 C : -0.000261210 0.000934497 0.000016944 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000039354 -0.0000002116 -0.0002915384 Norm of the Cartesian gradient ... 0.0072375257 RMS gradient ... 0.0005686337 MAX gradient ... 0.0026467827 ------- TIMINGS ------- Total SCF gradient time .... 1.314 sec Densities .... 0.030 sec ( 2.3%) One electron gradient .... 0.077 sec ( 5.9%) RI-J Coulomb gradient .... 0.376 sec ( 28.6%) XC gradient .... 0.714 sec ( 54.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.843983714 Eh Current gradient norm .... 0.007237526 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 .... 0.947111129 Lowest eigenvalues of augmented Hessian: -0.000051716 0.000141576 0.009985668 0.009999997 0.009999999 Length of the computed step .... 0.338825884 The final length of the internal step .... 0.338825884 Converting the step to Cartesian space: Initial RMS(Int)= 0.0255399619 Transforming coordinates: Iter 0: RMS(Cart)= 0.0638016945 RMS(Int)= 0.0255422671 Iter 5: RMS(Cart)= 0.0000115202 RMS(Int)= 0.0000022049 Iter 10: RMS(Cart)= 0.0000003910 RMS(Int)= 0.0000000734 done Storing new coordinates .... done The predicted energy change is .... -0.000028826 Previously predicted energy change .... -0.000028556 Actually observed energy change .... -0.000034767 Ratio of predicted to observed change .... 1.217532522 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000347675 0.0000050000 NO RMS gradient 0.0003247235 0.0001000000 NO MAX gradient 0.0021051426 0.0003000000 NO RMS step 0.0255399619 0.0020000000 NO MAX step 0.1953560017 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1034 Max(Angles) 0.29 Max(Dihed) 0.41 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 11.0001 -0.000021 -0.0095 10.9906 2. B(C 6,C 0) 19.6854 -0.000024 -0.0365 19.6488 3. B(C 6,C 3) 12.0283 -0.000013 0.0084 12.0367 4. B(C 13,C 3) 20.7114 -0.000005 -0.0136 20.6978 5. B(C 13,C 6) 21.7135 -0.000003 -0.1034 21.6101 6. B(C 13,C 0) 14.0387 0.000006 0.0168 14.0555 7. B(C 17,C 0) 1.2750 -0.000272 0.0001 1.2752 8. B(C 18,C 16) 1.2760 0.000399 -0.0003 1.2757 9. B(C 19,C 14) 1.2752 -0.000162 0.0005 1.2757 10. B(C 20,C 13) 1.2753 -0.000085 0.0006 1.2758 11. B(C 21,C 12) 1.2755 -0.000443 -0.0002 1.2752 12. B(C 22,C 11) 1.2735 -0.002105 0.0008 1.2743 13. B(C 23,C 10) 1.2760 0.000394 -0.0001 1.2759 14. B(C 24,C 6) 14.0862 -0.000042 0.0016 14.0878 15. B(C 24,C 3) 20.6912 -0.000092 0.1019 20.7931 16. B(C 24,C 0) 20.9871 -0.000094 0.0945 21.0816 17. B(C 24,C 13) 13.1183 -0.000023 -0.0025 13.1157 18. B(C 24,C 9) 1.2756 0.000274 -0.0000 1.2756 19. B(C 25,C 8) 1.2750 -0.000292 0.0001 1.2752 20. B(C 27,C 7) 1.2761 0.000425 -0.0003 1.2757 21. B(C 28,C 6) 1.2752 -0.000129 0.0005 1.2757 22. B(C 29,C 5) 1.2753 0.000010 0.0005 1.2759 23. B(C 30,C 4) 1.2754 -0.000445 -0.0002 1.2752 24. B(C 31,C 3) 1.2736 -0.002095 0.0007 1.2743 25. B(C 32,C 2) 1.2760 0.000412 -0.0001 1.2759 26. B(C 33,C 1) 1.2757 0.000316 -0.0001 1.2757 27. B(C 34,C 33) 1.2755 -0.000044 0.0001 1.2756 28. B(C 34,C 2) 1.2753 -0.000014 0.0000 1.2753 29. B(C 35,C 17) 1.2760 0.000445 -0.0001 1.2759 30. B(C 35,C 1) 1.2751 -0.000163 0.0001 1.2752 31. B(C 36,C 18) 1.2750 -0.000409 0.0003 1.2752 32. B(C 36,C 0) 1.2760 0.000420 -0.0002 1.2758 33. B(C 37,C 16) 1.2750 -0.000326 0.0003 1.2753 34. B(C 37,C 15) 1.2761 0.000387 -0.0003 1.2757 35. B(C 38,C 19) 1.2760 0.000305 -0.0005 1.2755 36. B(C 38,C 15) 1.2751 -0.000199 0.0004 1.2755 37. B(C 39,C 14) 1.2756 -0.000219 -0.0004 1.2752 38. B(C 40,C 39) 1.2752 -0.000154 0.0005 1.2757 39. B(C 40,C 20) 1.2755 -0.000431 -0.0006 1.2749 40. B(C 41,C 21) 1.2753 -0.000043 0.0005 1.2758 41. B(C 41,C 13) 1.2754 -0.000409 -0.0003 1.2751 42. B(C 42,C 22) 1.2766 0.000849 -0.0005 1.2761 43. B(C 42,C 12) 1.2748 -0.000397 0.0004 1.2752 44. B(C 43,C 23) 1.2748 -0.000500 0.0003 1.2750 45. B(C 43,C 11) 1.2762 0.000420 -0.0003 1.2759 46. B(C 44,C 24) 1.2755 -0.000077 0.0001 1.2756 47. B(C 44,C 10) 1.2752 -0.000014 0.0000 1.2753 48. B(C 45,C 25) 1.2759 0.000421 -0.0001 1.2758 49. B(C 45,C 9) 1.2751 -0.000197 0.0001 1.2752 50. B(C 46,C 26) 1.2750 -0.000369 0.0002 1.2752 51. B(C 46,C 8) 1.2760 0.000468 -0.0002 1.2758 52. B(C 47,C 27) 1.2750 -0.000290 0.0003 1.2753 53. B(C 47,C 26) 1.2760 0.000437 -0.0003 1.2757 54. B(C 48,C 28) 1.2760 0.000343 -0.0004 1.2755 55. B(C 48,C 7) 1.2751 -0.000164 0.0004 1.2755 56. B(C 49,C 6) 1.2756 -0.000150 -0.0004 1.2752 57. B(C 50,C 49) 1.2752 -0.000072 0.0005 1.2757 58. B(C 50,C 29) 1.2754 -0.000336 -0.0006 1.2749 59. B(C 51,C 30) 1.2753 -0.000019 0.0005 1.2758 60. B(C 51,C 5) 1.2754 -0.000368 -0.0003 1.2751 61. B(C 52,C 31) 1.2765 0.000839 -0.0004 1.2761 62. B(C 52,C 4) 1.2748 -0.000379 0.0004 1.2752 63. B(C 53,C 32) 1.2748 -0.000505 0.0002 1.2751 64. B(C 53,C 3) 1.2762 0.000388 -0.0003 1.2759 65. A(C 17,C 0,C 36) 173.99 0.000322 -0.13 173.85 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000010 0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.94 0.000335 -0.11 173.83 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000011 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.54 0.000082 -0.03 173.51 70. L(C 31,C 3,C 53,C 52, 1) 173.82 0.000131 -0.09 173.73 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000002 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000006 0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.59 0.000404 -0.04 173.55 74. A(C 29,C 5,C 51) 173.34 0.000318 -0.02 173.32 75. A(C 28,C 6,C 49) 172.65 -0.000410 0.18 172.83 76. A(C 27,C 7,C 48) 173.16 -0.000093 0.02 173.18 77. A(C 25,C 8,C 46) 173.80 0.000409 -0.15 173.65 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000009 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 174.04 0.000138 -0.22 173.82 80. L(C 23,C 10,C 44,C 24, 1) 173.83 0.000141 -0.04 173.79 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000010 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000002 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.77 0.000438 -0.00 173.77 84. L(C 21,C 12,C 42,C 41, 1) 173.41 0.000323 0.01 173.42 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000006 0.00 180.00 86. A(C 20,C 13,C 41) 173.11 -0.000034 -0.02 173.09 87. A(C 19,C 14,C 39) 172.69 -0.000185 0.19 172.88 88. A(C 37,C 15,C 38) 173.30 -0.000032 -0.06 173.24 89. L(C 18,C 16,C 37,C 36, 1) 173.65 0.000297 -0.08 173.57 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000020 0.01 180.01 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000012 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.48 -0.000161 0.07 173.55 93. A(C 16,C 18,C 36) 173.30 -0.000152 -0.01 173.29 94. A(C 14,C 19,C 38) 173.48 0.000335 -0.09 173.39 95. A(C 13,C 20,C 40) 172.83 -0.000232 0.10 172.93 96. A(C 12,C 21,C 41) 173.04 -0.000041 -0.01 173.03 97. A(C 11,C 22,C 42) 173.28 0.000073 -0.06 173.23 98. A(C 10,C 23,C 43) 173.80 0.000149 -0.07 173.73 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000007 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 173.83 -0.000291 -0.18 173.65 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000012 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.44 -0.000134 0.03 173.48 103. A(C 46,C 26,C 47) 173.11 -0.000112 0.04 173.16 104. L(C 7,C 27,C 47,C 48, 2) 179.99 -0.000022 -0.01 179.98 105. L(C 7,C 27,C 47,C 48, 1) 172.78 -0.000281 0.09 172.86 106. A(C 6,C 28,C 48) 173.32 0.000099 -0.08 173.24 107. A(C 5,C 29,C 50) 173.04 0.000069 0.11 173.15 108. A(C 4,C 30,C 51) 173.24 0.000146 -0.05 173.19 109. A(C 3,C 31,C 52) 173.32 -0.000148 -0.12 173.19 110. A(C 2,C 32,C 53) 173.66 0.000000 -0.07 173.59 111. L(C 1,C 33,C 34,C 2, 1) 173.30 -0.000224 -0.03 173.27 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000008 0.00 180.00 113. A(C 2,C 34,C 33) 173.60 -0.000057 -0.16 173.44 114. A(C 1,C 35,C 17) 173.48 -0.000109 -0.05 173.43 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000000 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.38 -0.000180 0.09 173.47 117. L(C 15,C 37,C 16,C 38, 2) 179.99 -0.000021 -0.01 179.99 118. L(C 15,C 37,C 16,C 38, 1) 172.97 -0.000223 0.02 172.98 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000004 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.83 -0.000194 0.01 172.84 121. A(C 14,C 39,C 40) 173.45 0.000455 0.29 173.74 122. A(C 20,C 40,C 39) 172.91 -0.000012 0.18 173.09 123. A(C 13,C 41,C 21) 172.72 -0.000403 0.06 172.78 124. A(C 12,C 42,C 22) 173.05 -0.000080 0.13 173.17 125. A(C 11,C 43,C 23) 173.26 -0.000137 -0.01 173.25 126. A(C 10,C 44,C 24) 173.79 -0.000188 -0.26 173.53 127. A(C 9,C 45,C 25) 173.61 -0.000153 -0.09 173.52 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 -0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.21 -0.000119 0.11 173.32 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000020 0.01 180.01 131. L(C 26,C 47,C 27,C 46, 1) 173.48 0.000311 -0.01 173.48 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000004 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.70 -0.000337 0.08 172.77 134. A(C 6,C 49,C 50) 173.36 0.000275 0.27 173.63 135. A(C 29,C 50,C 49) 173.03 0.000094 0.18 173.21 136. A(C 5,C 51,C 30) 172.99 -0.000062 0.05 173.04 137. A(C 4,C 52,C 31) 173.16 -0.000154 0.07 173.24 138. A(C 3,C 53,C 32) 173.14 -0.000414 -0.04 173.10 139. D(C 18,C 16,C 15,C 38) 0.10 0.000040 -0.19 -0.09 140. D(C 16,C 18,C 0,C 17) 0.19 0.000085 -0.32 -0.13 141. D(C 14,C 19,C 15,C 37) 0.16 0.000070 -0.26 -0.09 142. D(C 38,C 19,C 14,C 39) 0.02 0.000035 -0.02 -0.00 143. D(C 40,C 20,C 13,C 41) -0.01 -0.000017 0.02 0.01 144. D(C 47,C 26,C 8,C 25) 0.19 0.000086 -0.33 -0.13 145. D(C 7,C 27,C 26,C 46) 0.10 0.000049 -0.13 -0.03 146. D(C 6,C 28,C 7,C 27) 0.17 0.000072 -0.26 -0.09 147. D(C 48,C 28,C 6,C 49) 0.01 0.000036 -0.01 0.00 148. D(C 50,C 29,C 5,C 51) -0.01 -0.000017 0.02 0.01 149. D(C 33,C 34,C 32,C 53) -0.16 -0.000062 0.28 0.12 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000002 0.01 0.00 151. D(C 17,C 35,C 33,C 34) -0.00 0.000006 0.00 0.00 152. D(C 1,C 35,C 0,C 36) 0.16 0.000072 -0.27 -0.11 153. D(C 15,C 37,C 18,C 36) 0.09 0.000047 -0.13 -0.03 154. D(C 40,C 39,C 14,C 19) 0.01 0.000022 -0.02 -0.00 155. D(C 20,C 40,C 39,C 14) 0.00 0.000010 0.00 0.00 156. D(C 39,C 40,C 20,C 13) -0.00 -0.000004 0.01 0.01 157. D(C 13,C 41,C 21,C 12) -0.02 -0.000042 0.04 0.02 158. D(C 21,C 41,C 13,C 20) -0.02 -0.000030 0.04 0.02 159. D(C 12,C 42,C 22,C 11) -0.03 -0.000062 0.06 0.03 160. D(C 22,C 42,C 21,C 41) -0.23 -0.000089 0.41 0.18 161. D(C 11,C 43,C 23,C 10) -0.02 -0.000050 0.05 0.02 162. D(C 23,C 43,C 22,C 42) -0.22 -0.000085 0.38 0.16 163. D(C 24,C 44,C 23,C 43) -0.15 -0.000059 0.27 0.12 164. D(C 10,C 44,C 9,C 45) -0.01 -0.000002 0.01 0.01 165. D(C 25,C 45,C 24,C 44) -0.00 0.000006 0.01 0.00 166. D(C 9,C 45,C 8,C 46) 0.16 0.000072 -0.27 -0.11 167. D(C 26,C 47,C 7,C 48) 0.10 0.000041 -0.19 -0.09 168. D(C 50,C 49,C 6,C 28) 0.01 0.000022 -0.01 0.00 169. D(C 49,C 50,C 29,C 5) 0.00 -0.000004 0.01 0.01 170. D(C 29,C 50,C 49,C 6) 0.01 0.000010 0.00 0.01 171. D(C 5,C 51,C 30,C 4) -0.02 -0.000042 0.04 0.02 172. D(C 30,C 51,C 5,C 29) -0.03 -0.000030 0.06 0.03 173. D(C 4,C 52,C 31,C 3) -0.03 -0.000061 0.05 0.03 174. D(C 31,C 52,C 30,C 51) -0.22 -0.000087 0.39 0.17 175. D(C 3,C 53,C 32,C 2) -0.02 -0.000051 0.04 0.02 176. D(C 32,C 53,C 31,C 52) -0.21 -0.000085 0.37 0.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.271 %) Internal coordinates : 0.000 s ( 0.696 %) B/P matrices and projection : 0.005 s (47.573 %) Hessian update/contruction : 0.001 s ( 5.741 %) Making the step : 0.003 s (24.374 %) Converting the step to Cartesian: 0.001 s ( 5.000 %) Storing new data : 0.000 s ( 0.416 %) Checking convergence : 0.000 s ( 0.904 %) Final printing : 0.002 s (15.008 %) Total time : 0.011 s Time for energy+gradient : 135.605 s Time for complete geometry iter : 148.279 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.404875 10.863178 -0.014356 C 3.363305 10.301516 -0.022784 C 6.731449 8.521916 -0.019775 C 9.303714 5.711807 -0.006699 C 10.771198 2.198251 0.008980 C 10.942493 -1.605485 0.019648 C 9.118454 -6.323494 0.019848 C 6.420860 -9.010848 0.009673 C 0.416548 -10.881446 -0.014449 C -3.345917 -10.282738 -0.022954 C -6.707100 -8.487612 -0.019911 C -9.297442 -5.693120 -0.006818 C -10.798558 -2.193867 0.009095 C -10.983257 1.608206 0.019858 C -9.122271 6.310579 0.019714 C -6.409675 8.983568 0.009418 C -4.147763 10.152842 0.000064 C 0.869504 10.818888 -0.018404 C -2.930418 10.534277 -0.004807 C -8.325870 7.307166 0.017068 C -10.733908 2.859445 0.021435 C -11.016329 -0.937371 0.013606 C -9.934752 -4.589659 -0.001539 C -7.673799 -7.654861 -0.016353 C -4.530982 -9.810694 -0.023244 C -0.857368 -10.825106 -0.018561 C 2.943382 -10.564109 -0.004707 C 5.327374 -9.667903 0.005149 C 8.329588 -7.326081 0.017276 C 10.698795 -2.857862 0.021282 C 10.980327 0.940348 0.013417 C 9.930487 4.602301 -0.001474 C 7.695064 7.685592 -0.016201 C 4.552831 9.840671 -0.023111 C 5.680063 9.243669 -0.022092 C 2.131581 10.631643 -0.021233 C -1.677305 10.770689 -0.009633 C -5.314383 9.637638 0.004918 C -7.420168 8.205283 0.013496 C -9.788634 5.223382 0.021297 C -10.332781 4.069583 0.021909 C -11.080099 0.336785 0.017238 C -10.438242 -3.417062 0.003812 C -8.543165 -6.722175 -0.011978 C -5.656531 -9.210533 -0.022234 C -2.117305 -10.624271 -0.021406 C 1.689489 -10.796460 -0.009624 C 4.161083 -10.183889 0.000239 C 7.428400 -8.228724 0.013745 C 9.775658 -5.230713 0.021342 C 10.307793 -4.071273 0.021846 C 11.038784 -0.334063 0.017010 C 10.422021 3.424679 0.003798 C 8.558649 6.747518 -0.011831 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.765104 20.528432 -0.027128 1 C 6.0000 0 12.011 6.355725 19.467044 -0.043055 2 C 6.0000 0 12.011 12.720595 16.104087 -0.037370 3 C 6.0000 0 12.011 17.581472 10.793750 -0.012660 4 C 6.0000 0 12.011 20.354614 4.154092 0.016970 5 C 6.0000 0 12.011 20.678315 -3.033927 0.037129 6 C 6.0000 0 12.011 17.231382 -11.949672 0.037507 7 C 6.0000 0 12.011 12.133666 -17.028036 0.018279 8 C 6.0000 0 12.011 0.787162 -20.562952 -0.027304 9 C 6.0000 0 12.011 -6.322866 -19.431558 -0.043378 10 C 6.0000 0 12.011 -12.674582 -16.039263 -0.037627 11 C 6.0000 0 12.011 -17.569618 -10.758437 -0.012883 12 C 6.0000 0 12.011 -20.406318 -4.145809 0.017187 13 C 6.0000 0 12.011 -20.755348 3.039069 0.037527 14 C 6.0000 0 12.011 -17.238595 11.925266 0.037254 15 C 6.0000 0 12.011 -12.112530 16.976484 0.017797 16 C 6.0000 0 12.011 -7.838136 19.186091 0.000121 17 C 6.0000 0 12.011 1.643125 20.444735 -0.034778 18 C 6.0000 0 12.011 -5.537687 19.906899 -0.009084 19 C 6.0000 0 12.011 -15.733614 13.808542 0.032254 20 C 6.0000 0 12.011 -20.284147 5.403568 0.040506 21 C 6.0000 0 12.011 -20.817844 -1.771375 0.025712 22 C 6.0000 0 12.011 -18.773960 -8.673198 -0.002908 23 C 6.0000 0 12.011 -14.501378 -14.465590 -0.030903 24 C 6.0000 0 12.011 -8.562315 -18.539524 -0.043925 25 C 6.0000 0 12.011 -1.620191 -20.456486 -0.035075 26 C 6.0000 0 12.011 5.562185 -19.963273 -0.008896 27 C 6.0000 0 12.011 10.067279 -18.269690 0.009729 28 C 6.0000 0 12.011 15.740640 -13.844286 0.032647 29 C 6.0000 0 12.011 20.217792 -5.400577 0.040217 30 C 6.0000 0 12.011 20.749811 1.776999 0.025355 31 C 6.0000 0 12.011 18.765900 8.697088 -0.002785 32 C 6.0000 0 12.011 14.541564 14.523665 -0.030615 33 C 6.0000 0 12.011 8.603604 18.596173 -0.043673 34 C 6.0000 0 12.011 10.733763 17.468003 -0.041748 35 C 6.0000 0 12.011 4.028104 20.090893 -0.040125 36 C 6.0000 0 12.011 -3.169646 20.353653 -0.018203 37 C 6.0000 0 12.011 -10.042728 18.212497 0.009293 38 C 6.0000 0 12.011 -14.022085 15.505739 0.025504 39 C 6.0000 0 12.011 -18.497838 9.870761 0.040245 40 C 6.0000 0 12.011 -19.526126 7.690398 0.041401 41 C 6.0000 0 12.011 -20.938352 0.636431 0.032575 42 C 6.0000 0 12.011 -19.725418 -6.457312 0.007203 43 C 6.0000 0 12.011 -16.144243 -12.703071 -0.022636 44 C 6.0000 0 12.011 -10.689294 -17.405384 -0.042015 45 C 6.0000 0 12.011 -4.001127 -20.076963 -0.040451 46 C 6.0000 0 12.011 3.192672 -20.402353 -0.018187 47 C 6.0000 0 12.011 7.863308 -19.244760 0.000451 48 C 6.0000 0 12.011 14.037642 -15.550035 0.025974 49 C 6.0000 0 12.011 18.473316 -9.884614 0.040331 50 C 6.0000 0 12.011 19.478906 -7.693591 0.041283 51 C 6.0000 0 12.011 20.860279 -0.631288 0.032144 52 C 6.0000 0 12.011 19.694766 6.471706 0.007177 53 C 6.0000 0 12.011 16.173503 12.750960 -0.022357 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.809818753419 0.00000000 0.00000000 C 2 1 0 3.809380659364 160.62671758 0.00000000 C 3 2 1 3.809650126231 160.31952617 0.05335335 C 4 3 2 3.807732446299 160.19883301 0.26521665 C 5 4 3 3.807606086866 159.90996011 0.25247780 C 6 5 4 5.058332143654 156.28391952 0.11183263 C 7 6 5 3.807754750835 156.02766716 0.00000000 C 8 7 6 6.288995798203 152.41304898 359.83161646 C 9 8 7 3.809812040244 153.65447376 359.75448931 C 10 9 8 3.810516363810 160.93510865 359.72667736 C 11 10 9 3.810411040906 160.93386296 0.05368331 C 12 11 10 3.807672549192 160.38973594 0.26875904 C 13 12 11 3.806571971619 159.56266869 0.26401762 C 14 13 12 5.057230449759 155.62691718 0.11059327 C 15 14 13 3.808301540112 156.16958563 0.00000000 C 16 15 14 2.546278407432 162.75763235 359.86428850 C 1 2 3 1.275155726329 6.48745952 179.99833675 C 17 16 15 1.275713622383 170.06131197 359.91074831 C 15 14 13 1.275714917559 162.96164740 0.00000000 C 14 13 12 1.275843416102 165.94823288 0.10470334 C 13 12 11 1.275236183096 166.61415708 0.21604595 C 12 11 10 1.274291335730 167.18002758 0.22509768 C 11 10 9 1.275929048168 167.36222097 0.00000000 C 10 9 8 1.275619592103 167.32220105 359.72753402 C 9 8 7 1.275168231742 160.16379107 359.84530991 C 9 8 7 2.546700399746 10.14584327 179.92614907 C 8 7 6 1.275716060794 166.10981510 359.87738787 C 7 6 5 1.275734008424 162.93994097 0.00000000 C 6 5 4 1.275868171794 166.40976966 0.10378985 C 5 4 3 1.275176667464 166.77074850 0.20712493 C 4 3 2 1.274313014399 166.99285939 0.22288406 C 3 2 1 1.275932799627 166.89502018 0.00000000 C 2 1 18 1.275676638090 167.29993639 179.99955991 C 3 2 1 1.275283026811 6.61869759 179.99758681 C 2 1 18 1.275197975141 6.52627628 0.00000000 C 19 17 16 1.275228108085 173.28636535 359.96724146 C 17 16 15 1.275327659312 3.50899413 179.97484556 C 16 15 14 1.275476614754 6.97509019 179.89593089 C 15 14 13 1.275162309355 9.91371470 180.00757425 C 21 14 22 1.274887604296 172.93124351 0.00000000 C 14 13 12 1.275106560529 7.13696830 180.09530792 C 13 12 11 1.275171330357 6.80501977 180.08862231 C 24 11 25 1.275037084573 173.73042115 0.15805472 C 11 10 9 1.275270447532 6.42741780 179.99814762 C 10 9 8 1.275199664218 6.49382903 179.72834595 C 27 9 26 1.275247733366 3.33992493 179.85050622 C 28 8 29 1.275343035163 172.86448041 0.00000000 C 8 7 6 1.275489331043 7.06993124 179.90185421 C 7 6 5 1.275182149018 9.88602769 180.01008844 C 30 6 31 1.274852298841 173.15063162 0.00000000 C 6 5 4 1.275065555102 6.90960809 180.09142007 C 5 4 3 1.275177292336 6.77625171 180.08696068 C 33 3 35 1.275061365195 173.58714961 0.15996200 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.199514063839 0.00000000 0.00000000 C 2 1 0 7.198686186054 160.62671758 0.00000000 C 3 2 1 7.199195404635 160.31952617 0.05335335 C 4 3 2 7.195571514751 160.19883301 0.26521665 C 5 4 3 7.195332730029 159.90996011 0.25247780 C 6 5 4 9.558862445917 156.28391952 0.11183263 C 7 6 5 7.195613664215 156.02766716 0.00000000 C 8 7 6 11.884479715985 152.41304898 359.83161646 C 9 8 7 7.199501377777 153.65447376 359.75448931 C 10 9 8 7.200832356426 160.93510865 359.72667736 C 11 10 9 7.200633324981 160.93386296 0.05368331 C 12 11 10 7.195458325622 160.38973594 0.26875904 C 13 12 11 7.193378535421 159.56266869 0.26401762 C 14 13 12 9.556780546172 155.62691718 0.11059327 C 15 14 13 7.196646946203 156.16958563 0.00000000 C 16 15 14 4.811768850764 162.75763235 359.86428850 C 1 2 3 2.409695100863 6.48745952 179.99833675 C 17 16 15 2.410749371616 170.06131197 359.91074831 C 15 14 13 2.410751819145 162.96164740 0.00000000 C 14 13 12 2.410994646199 165.94823288 0.10470334 C 13 12 11 2.409847142118 166.61415708 0.21604595 C 12 11 10 2.408061639359 167.18002758 0.22509768 C 11 10 9 2.411156467353 167.36222097 0.00000000 C 10 9 8 2.410571680139 167.32220105 359.72753402 C 9 8 7 2.409718732669 160.16379107 359.84530991 C 9 8 7 4.812566300669 10.14584327 179.92614907 C 8 7 6 2.410753979546 166.10981510 359.87738787 C 7 6 5 2.410787895650 162.93994097 0.00000000 C 6 5 4 2.411041427677 166.40976966 0.10378985 C 5 4 3 2.409734673873 166.77074850 0.20712493 C 4 3 2 2.408102606105 166.99285939 0.22288406 C 3 2 1 2.411163556582 166.89502018 0.00000000 C 2 1 18 2.410679481431 167.29993639 179.99955991 C 3 2 1 2.409935663911 6.61869759 179.99758681 C 2 1 18 2.409774939548 6.52627628 0.00000000 C 19 17 16 2.409831882559 173.28636535 359.96724146 C 17 16 15 2.410020007115 3.50899413 179.97484556 C 16 15 14 2.410301492105 6.97509019 179.89593089 C 15 14 13 2.409707540979 9.91371470 180.00757425 C 21 14 22 2.409188423650 172.93124351 0.00000000 C 14 13 12 2.409602190966 7.13696830 180.09530792 C 13 12 11 2.409724588203 6.80501977 180.08862231 C 24 11 25 2.409470900437 173.73042115 0.15805472 C 11 10 9 2.409911892518 6.42741780 179.99814762 C 10 9 8 2.409778131439 6.49382903 179.72834595 C 27 9 26 2.409868968966 3.33992493 179.85050622 C 28 8 29 2.410049063262 172.86448041 0.00000000 C 8 7 6 2.410325522410 7.06993124 179.90185421 C 7 6 5 2.409745032510 9.88602769 180.01008844 C 30 6 31 2.409121706010 173.15063162 0.00000000 C 6 5 4 2.409524701939 6.90960809 180.09142007 C 5 4 3 2.409735854711 6.77625171 180.08696068 C 33 3 35 2.409516784162 173.58714961 0.15996200 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29174 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71688 la=0 lb=0: 8348 shell pairs la=1 lb=0: 11528 shell pairs la=1 lb=1: 4066 shell pairs la=2 lb=0: 2856 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.22 MB left = 7453.78 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.879734392729 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.365e-09 Time for diagonalization ... 0.146 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.961e-06 Time for construction of square roots ... 0.157 sec Total time needed ... 0.320 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327364 Total number of batches ... 5131 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 12.4 sec Maximum memory used throughout the entire GUESS-calculation: 82.6 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 -2055.8167641484355954 0.00e+00 5.02e-04 8.30e-04 1.27e-02 0.700 1.3 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8195446749336952 -2.78e-03 4.47e-04 6.71e-04 8.96e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8215349397419232 -1.99e-03 3.19e-04 4.90e-04 6.27e-03 0.700 1.3 4 -2055.8229291644261139 -1.39e-03 7.52e-04 1.19e-03 4.39e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2055.8261855669093165 -3.26e-03 3.31e-05 7.50e-05 3.52e-05 2.3 *** Restarting incremental Fock matrix formation *** 6 -2055.8261858656246659 -2.99e-07 4.89e-05 8.93e-05 8.06e-05 1.6 7 -2055.8261846383506963 1.23e-06 3.11e-05 6.15e-05 2.28e-04 1.2 8 -2055.8261864575611071 -1.82e-06 1.06e-05 2.17e-05 1.31e-05 1.2 9 -2055.8261865066210703 -4.91e-08 9.40e-06 1.86e-05 5.09e-06 1.2 10 -2055.8261865011704685 5.45e-09 4.57e-06 1.17e-05 1.52e-05 1.3 11 -2055.8261865125700751 -1.14e-08 4.79e-06 1.37e-05 7.73e-06 1.3 12 -2055.8261865102463162 2.32e-09 3.02e-06 1.03e-05 5.13e-06 1.6 13 -2055.8261865167573887 -6.51e-09 1.28e-06 4.04e-06 1.11e-06 1.5 14 -2055.8261865161753121 5.82e-10 8.91e-07 2.92e-06 2.24e-06 5.9 15 -2055.8261865169138218 -7.39e-10 4.09e-07 1.67e-06 2.29e-07 1.6 16 -2055.8261865168637996 5.00e-11 2.80e-07 1.35e-06 5.28e-07 1.6 17 -2055.8261865169420162 -7.82e-11 1.55e-07 5.91e-07 1.20e-07 1.7 18 -2055.8261865169283737 1.36e-11 1.01e-07 4.13e-07 2.23e-07 1.8 19 -2055.8261865169192788 9.09e-12 7.25e-08 2.12e-07 3.40e-08 1.8 20 -2055.8261865169311022 -1.18e-11 4.05e-08 1.46e-07 8.09e-08 1.9 21 -2055.8261865169220073 9.09e-12 4.71e-08 8.91e-08 1.73e-08 1.9 22 -2055.8261865169401972 -1.82e-11 2.20e-08 6.10e-08 2.31e-08 2.4 23 -2055.8261865169365592 3.64e-12 1.84e-08 4.01e-08 4.78e-09 2.2 24 -2055.8261865169511111 -1.46e-11 1.30e-08 2.15e-08 6.67e-09 2.1 25 -2055.8261865169320117 1.91e-11 1.41e-08 2.72e-08 3.38e-09 2.2 *** Restarting incremental Fock matrix formation *** 26 -2055.8261865169356497 -3.64e-12 7.15e-09 1.42e-08 3.06e-09 2.2 27 -2055.8261865169320117 3.64e-12 1.75e-09 3.13e-09 1.29e-09 2.2 28 -2055.8261865169447447 -1.27e-11 8.27e-10 1.60e-09 1.06e-09 2.3 ***Orbital Rotation convergence achieved*** 29 -2055.8261865169438352 9.09e-13 0.00e+00 0.00e+00 9.99e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 30 -2055.8261865169438352 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82618651694384 Eh -55941.87457 eV Components: Nuclear Repulsion : 3316.87973439272855 Eh 90256.88614 eV Electronic Energy : -5372.70592090967239 Eh -146198.76071 eV One Electron Energy: -9352.02072230832709 Eh -254481.42144 eV Two Electron Energy: 3979.31480139865471 Eh 108282.66073 eV Virial components: Potential Energy : -4103.17393294948488 Eh -111653.03905 eV Kinetic Energy : 2047.34774643254127 Eh 55711.16448 eV Virial Ratio : 2.00414118221937 DFT components: N(Alpha) : 161.999999506830 electrons N(Beta) : 161.999999506830 electrons N(Total) : 323.999999013661 electrons E(X) : -280.290198264628 Eh E(C) : -10.571030461782 Eh E(XC) : -290.861228726409 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 3.5215e-05 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9923e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 7 sec Finished LeanSCF after 67.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020642171 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811605 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.844017083071 ------------------------- -------------------- ************************************************************ * 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 : -0.000000413 0.000021374 -0.000000102 2 C : 0.000006682 0.000020450 -0.000000195 3 C : 0.000013361 0.000017319 -0.000000171 4 C : 0.000018550 0.000011864 -0.000000043 5 C : 0.000021814 0.000004893 0.000000088 6 C : 0.000022481 -0.000003038 0.000000154 7 C : 0.000018934 -0.000013102 0.000000149 8 C : 0.000013142 -0.000019166 0.000000073 9 C : 0.000000258 -0.000021790 -0.000000106 10 C : -0.000006764 -0.000020080 -0.000000197 11 C : -0.000012921 -0.000016797 -0.000000171 12 C : -0.000018256 -0.000011915 -0.000000046 13 C : -0.000022168 -0.000005168 0.000000090 14 C : -0.000023163 0.000003195 0.000000160 15 C : -0.000018668 0.000013157 0.000000147 16 C : -0.000012909 0.000018942 0.000000068 17 C : -0.000007831 0.000020861 0.000000015 18 C : 0.000001969 0.000021324 -0.000000153 19 C : -0.000005314 0.000021391 -0.000000013 20 C : -0.000017003 0.000015257 0.000000126 21 C : -0.000022450 0.000005952 0.000000165 22 C : -0.000023040 -0.000002505 0.000000125 23 C : -0.000019886 -0.000009948 -0.000000005 24 C : -0.000014821 -0.000015359 -0.000000135 25 C : -0.000008942 -0.000019200 -0.000000198 26 C : -0.000002197 -0.000021501 -0.000000157 27 C : 0.000005374 -0.000021835 -0.000000012 28 C : 0.000010678 -0.000020515 0.000000048 29 C : 0.000017328 -0.000015353 0.000000130 30 C : 0.000021951 -0.000005666 0.000000160 31 C : 0.000022478 0.000002317 0.000000120 32 C : 0.000020012 0.000009761 -0.000000002 33 C : 0.000015288 0.000015686 -0.000000133 34 C : 0.000009084 0.000019829 -0.000000199 35 C : 0.000011276 0.000018713 -0.000000191 36 C : 0.000004331 0.000021073 -0.000000182 37 C : -0.000002840 0.000021497 -0.000000050 38 C : -0.000010482 0.000020215 0.000000044 39 C : -0.000015215 0.000017373 0.000000095 40 C : -0.000019835 0.000010734 0.000000157 41 C : -0.000021289 0.000008457 0.000000163 42 C : -0.000023454 0.000000315 0.000000148 43 C : -0.000021177 -0.000007681 0.000000038 44 C : -0.000016712 -0.000013831 -0.000000097 45 C : -0.000010993 -0.000018136 -0.000000191 46 C : -0.000004529 -0.000020931 -0.000000185 47 C : 0.000002795 -0.000021977 -0.000000050 48 C : 0.000007983 -0.000021234 0.000000018 49 C : 0.000015495 -0.000017536 0.000000100 50 C : 0.000019960 -0.000010567 0.000000158 51 C : 0.000021094 -0.000008162 0.000000161 52 C : 0.000022744 -0.000000343 0.000000142 53 C : 0.000021068 0.000007408 0.000000039 54 C : 0.000017144 0.000013974 -0.000000094 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 ... 0.0001640070 RMS gradient ... 0.0000128856 MAX gradient ... 0.0000234538 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000589646 -0.000345488 -0.000003624 2 C : -0.000511963 -0.000202568 0.000004409 3 C : -0.000495447 0.000244015 -0.000008945 4 C : 0.000471084 -0.001649899 0.000017434 5 C : -0.000279628 -0.000325522 0.000012846 6 C : -0.000084702 0.000814659 -0.000000161 7 C : 0.000614560 0.000227322 0.000006475 8 C : 0.000125592 0.000274589 -0.000000485 9 C : -0.000610767 0.000254338 -0.000004235 10 C : 0.000482550 0.000066627 0.000003065 11 C : 0.000528021 -0.000170724 -0.000008033 12 C : -0.000523791 0.001640873 0.000018066 13 C : 0.000268934 0.000276386 0.000013701 14 C : 0.000074953 -0.000795949 -0.000000233 15 C : -0.000654804 -0.000236264 0.000006963 16 C : -0.000146315 -0.000239304 -0.000000421 17 C : -0.000241560 -0.000439971 -0.000003973 18 C : -0.000650810 0.000170944 -0.000012257 19 C : 0.000427906 0.000286657 -0.000002656 20 C : 0.000288670 -0.000060621 0.000004234 21 C : 0.000126012 0.001106757 0.000001757 22 C : 0.000039552 -0.000673647 -0.000001402 23 C : 0.000761208 -0.001800266 -0.000009519 24 C : -0.000504793 0.000655257 0.000007936 25 C : -0.000169772 0.000062567 0.000000455 26 C : 0.000653828 -0.000173963 -0.000013716 27 C : -0.000434053 -0.000275615 -0.000002457 28 C : -0.000210893 -0.000430573 0.000003299 29 C : -0.000246672 0.000018064 0.000004597 30 C : -0.000176714 -0.001089258 0.000001651 31 C : -0.000015338 0.000708672 -0.000001235 32 C : -0.000707247 0.001796544 -0.000009350 33 C : 0.000495178 -0.000677392 0.000008188 34 C : 0.000285858 0.000149017 -0.000001748 35 C : 0.000145109 -0.000003033 -0.000002015 36 C : 0.000610257 0.000057919 -0.000004254 37 C : -0.000567699 0.000021608 0.000019370 38 C : 0.000219594 0.000398696 0.000003143 39 C : -0.000129650 0.000244805 -0.000006043 40 C : 0.000777762 0.000144935 -0.000004567 41 C : -0.000384855 -0.000811073 0.000000492 42 C : -0.000236504 0.000707722 0.000002798 43 C : -0.000390794 0.000685274 -0.000009761 44 C : 0.000147308 -0.000711944 -0.000012025 45 C : -0.000193406 -0.000113167 -0.000003095 46 C : -0.000611275 0.000016716 -0.000003605 47 C : 0.000577703 -0.000029550 0.000020497 48 C : 0.000237911 0.000463175 -0.000004083 49 C : 0.000105019 -0.000238337 -0.000005926 50 C : -0.000661637 -0.000207421 -0.000003711 51 C : 0.000346311 0.000846247 0.000000141 52 C : 0.000175559 -0.000691550 0.000001759 53 C : 0.000376250 -0.000669488 -0.000008932 54 C : -0.000111244 0.000722205 -0.000010808 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000028940 -0.0000005764 -0.0002215628 Norm of the Cartesian gradient ... 0.0057835231 RMS gradient ... 0.0004543965 MAX gradient ... 0.0018002664 ------- TIMINGS ------- Total SCF gradient time .... 1.296 sec Densities .... 0.032 sec ( 2.4%) One electron gradient .... 0.081 sec ( 6.3%) RI-J Coulomb gradient .... 0.374 sec ( 28.9%) XC gradient .... 0.692 sec ( 53.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.844017083 Eh Current gradient norm .... 0.005783523 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 .... 0.972821879 Lowest eigenvalues of augmented Hessian: -0.000031892 0.000125432 0.009645422 0.009999843 0.009999999 Length of the computed step .... 0.238023767 The final length of the internal step .... 0.238023767 Converting the step to Cartesian space: Initial RMS(Int)= 0.0179417165 Transforming coordinates: Iter 0: RMS(Cart)= 0.0374309923 RMS(Int)= 0.0179426666 Iter 5: RMS(Cart)= 0.0000027746 RMS(Int)= 0.0000004214 Iter 10: RMS(Cart)= 0.0000000899 RMS(Int)= 0.0000000129 done Storing new coordinates .... done The predicted energy change is .... -0.000016849 Previously predicted energy change .... -0.000028826 Actually observed energy change .... -0.000033369 Ratio of predicted to observed change .... 1.157574404 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000333688 0.0000050000 NO RMS gradient 0.0002696185 0.0001000000 NO MAX gradient 0.0013972465 0.0003000000 NO RMS step 0.0179417165 0.0020000000 NO MAX step 0.1379801967 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0730 Max(Angles) 0.15 Max(Dihed) 0.17 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 10.9906 -0.000019 -0.0062 10.9844 2. B(C 6,C 0) 19.6488 -0.000025 -0.0251 19.6237 3. B(C 6,C 3) 12.0368 -0.000003 0.0054 12.0422 4. B(C 13,C 3) 20.6979 0.000001 -0.0098 20.6880 5. B(C 13,C 6) 21.6100 0.000001 -0.0730 21.5370 6. B(C 13,C 0) 14.0555 -0.000003 0.0123 14.0679 7. B(C 17,C 0) 1.2752 -0.000264 0.0003 1.2754 8. B(C 18,C 16) 1.2757 0.000226 -0.0003 1.2754 9. B(C 19,C 14) 1.2757 0.000181 0.0002 1.2760 10. B(C 20,C 13) 1.2758 0.000302 0.0002 1.2760 11. B(C 21,C 12) 1.2752 -0.000437 0.0000 1.2753 12. B(C 22,C 11) 1.2743 -0.001397 0.0011 1.2754 13. B(C 23,C 10) 1.2759 0.000441 -0.0002 1.2757 14. B(C 24,C 6) 14.0879 -0.000041 0.0016 14.0895 15. B(C 24,C 3) 20.7930 -0.000059 0.0712 20.8641 16. B(C 24,C 0) 21.0816 -0.000066 0.0668 21.1484 17. B(C 24,C 13) 13.1158 -0.000003 -0.0026 13.1132 18. B(C 24,C 9) 1.2756 0.000221 -0.0001 1.2755 19. B(C 25,C 8) 1.2752 -0.000270 0.0003 1.2754 20. B(C 27,C 7) 1.2757 0.000236 -0.0003 1.2754 21. B(C 28,C 6) 1.2757 0.000206 0.0002 1.2760 22. B(C 29,C 5) 1.2759 0.000346 0.0002 1.2760 23. B(C 30,C 4) 1.2752 -0.000467 0.0001 1.2752 24. B(C 31,C 3) 1.2743 -0.001391 0.0011 1.2754 25. B(C 32,C 2) 1.2759 0.000455 -0.0003 1.2757 26. B(C 33,C 1) 1.2757 0.000234 -0.0001 1.2755 27. B(C 34,C 33) 1.2756 0.000026 0.0000 1.2756 28. B(C 34,C 2) 1.2753 -0.000092 0.0001 1.2754 29. B(C 35,C 17) 1.2759 0.000392 -0.0003 1.2756 30. B(C 35,C 1) 1.2752 -0.000187 0.0002 1.2754 31. B(C 36,C 18) 1.2752 -0.000264 0.0003 1.2756 32. B(C 36,C 0) 1.2758 0.000307 -0.0003 1.2755 33. B(C 37,C 16) 1.2753 -0.000159 0.0003 1.2757 34. B(C 37,C 15) 1.2757 0.000211 -0.0003 1.2754 35. B(C 38,C 19) 1.2755 0.000025 -0.0003 1.2752 36. B(C 38,C 15) 1.2755 -0.000046 0.0003 1.2758 37. B(C 39,C 14) 1.2752 -0.000373 -0.0001 1.2751 38. B(C 40,C 39) 1.2757 0.000129 0.0002 1.2759 39. B(C 40,C 20) 1.2749 -0.000794 0.0000 1.2749 40. B(C 41,C 21) 1.2758 0.000220 0.0002 1.2759 41. B(C 41,C 13) 1.2751 -0.000484 0.0001 1.2752 42. B(C 42,C 22) 1.2761 0.000546 -0.0006 1.2755 43. B(C 42,C 12) 1.2752 -0.000225 0.0004 1.2756 44. B(C 43,C 23) 1.2750 -0.000386 0.0004 1.2754 45. B(C 43,C 11) 1.2759 0.000263 -0.0004 1.2755 46. B(C 44,C 24) 1.2756 0.000001 0.0000 1.2756 47. B(C 44,C 10) 1.2753 -0.000093 0.0001 1.2754 48. B(C 45,C 25) 1.2758 0.000389 -0.0002 1.2756 49. B(C 45,C 9) 1.2752 -0.000211 0.0002 1.2754 50. B(C 46,C 26) 1.2752 -0.000241 0.0003 1.2756 51. B(C 46,C 8) 1.2758 0.000339 -0.0003 1.2755 52. B(C 47,C 27) 1.2753 -0.000139 0.0003 1.2757 53. B(C 47,C 26) 1.2757 0.000253 -0.0003 1.2754 54. B(C 48,C 28) 1.2755 0.000053 -0.0003 1.2752 55. B(C 48,C 7) 1.2755 -0.000027 0.0003 1.2758 56. B(C 49,C 6) 1.2752 -0.000331 -0.0001 1.2751 57. B(C 50,C 49) 1.2757 0.000175 0.0002 1.2759 58. B(C 50,C 29) 1.2749 -0.000753 0.0000 1.2749 59. B(C 51,C 30) 1.2758 0.000229 0.0002 1.2759 60. B(C 51,C 5) 1.2751 -0.000457 0.0001 1.2751 61. B(C 52,C 31) 1.2761 0.000532 -0.0006 1.2755 62. B(C 52,C 4) 1.2752 -0.000212 0.0004 1.2756 63. B(C 53,C 32) 1.2751 -0.000384 0.0004 1.2755 64. B(C 53,C 3) 1.2759 0.000250 -0.0004 1.2755 65. A(C 17,C 0,C 36) 173.85 0.000285 -0.12 173.73 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000008 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.83 0.000279 -0.10 173.72 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000008 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.51 0.000116 -0.06 173.45 70. L(C 31,C 3,C 53,C 52, 1) 173.73 0.000167 -0.10 173.63 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000001 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000004 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.55 0.000339 -0.06 173.48 74. A(C 29,C 5,C 51) 173.32 0.000184 -0.01 173.31 75. A(C 28,C 6,C 49) 172.83 -0.000311 0.14 172.96 76. A(C 27,C 7,C 48) 173.18 -0.000157 0.06 173.24 77. A(C 25,C 8,C 46) 173.65 0.000334 -0.12 173.53 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000008 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.82 0.000075 -0.15 173.66 80. L(C 23,C 10,C 44,C 24, 1) 173.79 0.000198 -0.08 173.71 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000008 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000002 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.77 0.000405 -0.06 173.71 84. L(C 21,C 12,C 42,C 41, 1) 173.42 0.000250 -0.02 173.40 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000005 -0.00 180.00 86. A(C 20,C 13,C 41) 173.09 -0.000127 0.02 173.10 87. A(C 19,C 14,C 39) 172.88 -0.000020 0.11 172.99 88. A(C 37,C 15,C 38) 173.24 -0.000165 0.03 173.27 89. L(C 18,C 16,C 37,C 36, 1) 173.57 0.000180 -0.06 173.51 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000015 -0.00 179.99 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000008 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.55 -0.000021 0.02 173.57 93. A(C 16,C 18,C 36) 173.29 -0.000144 0.01 173.30 94. A(C 14,C 19,C 38) 173.39 0.000144 -0.03 173.36 95. A(C 13,C 20,C 40) 172.93 -0.000199 0.09 173.02 96. A(C 12,C 21,C 41) 173.03 -0.000164 0.03 173.06 97. A(C 11,C 22,C 42) 173.23 -0.000023 -0.02 173.21 98. A(C 10,C 23,C 43) 173.73 0.000190 -0.06 173.67 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000004 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 173.65 -0.000289 -0.10 173.55 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000008 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.48 0.000001 -0.00 173.47 103. A(C 46,C 26,C 47) 173.16 -0.000053 0.04 173.19 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000015 0.01 180.01 105. L(C 7,C 27,C 47,C 48, 1) 172.86 -0.000285 0.08 172.94 106. A(C 6,C 28,C 48) 173.24 -0.000117 0.00 173.25 107. A(C 5,C 29,C 50) 173.15 0.000063 0.07 173.22 108. A(C 4,C 30,C 51) 173.19 0.000009 -0.01 173.17 109. A(C 3,C 31,C 52) 173.19 -0.000197 -0.05 173.15 110. A(C 2,C 32,C 53) 173.59 0.000062 -0.05 173.54 111. L(C 1,C 33,C 34,C 2, 1) 173.27 -0.000221 -0.01 173.26 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000005 -0.00 180.00 113. A(C 2,C 34,C 33) 173.44 -0.000145 -0.06 173.38 114. A(C 1,C 35,C 17) 173.43 -0.000075 -0.02 173.41 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000001 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.47 -0.000042 0.04 173.51 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000015 0.01 180.01 118. L(C 15,C 37,C 16,C 38, 1) 172.98 -0.000295 0.04 173.02 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000003 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.84 -0.000338 0.04 172.89 121. A(C 14,C 39,C 40) 173.74 0.000811 0.07 173.81 122. A(C 20,C 40,C 39) 173.09 0.000190 0.09 173.18 123. A(C 13,C 41,C 21) 172.78 -0.000462 0.10 172.88 124. A(C 12,C 42,C 22) 173.18 -0.000026 0.08 173.25 125. A(C 11,C 43,C 23) 173.25 -0.000122 0.01 173.26 126. A(C 10,C 44,C 24) 173.53 -0.000290 -0.11 173.42 127. A(C 9,C 45,C 25) 173.52 -0.000087 -0.05 173.47 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000000 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.32 0.000024 0.05 173.37 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000015 -0.00 179.99 131. L(C 26,C 47,C 27,C 46, 1) 173.48 0.000261 -0.03 173.45 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000004 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.77 -0.000435 0.09 172.86 134. A(C 6,C 49,C 50) 173.63 0.000545 0.09 173.72 135. A(C 29,C 50,C 49) 173.21 0.000243 0.09 173.30 136. A(C 5,C 51,C 30) 173.04 -0.000144 0.06 173.10 137. A(C 4,C 52,C 31) 173.24 -0.000067 0.04 173.28 138. A(C 3,C 53,C 32) 173.10 -0.000341 0.00 173.10 139. D(C 18,C 16,C 15,C 38) -0.07 -0.000029 0.07 0.00 140. D(C 16,C 18,C 0,C 17) -0.14 -0.000063 0.13 -0.01 141. D(C 14,C 19,C 15,C 37) -0.10 -0.000047 0.07 -0.03 142. D(C 38,C 19,C 14,C 39) -0.01 -0.000023 0.00 -0.01 143. D(C 40,C 20,C 13,C 41) 0.00 0.000013 -0.01 -0.01 144. D(C 47,C 26,C 8,C 25) -0.15 -0.000066 0.14 -0.01 145. D(C 7,C 27,C 26,C 46) -0.07 -0.000035 0.04 -0.03 146. D(C 6,C 28,C 7,C 27) -0.10 -0.000047 0.06 -0.04 147. D(C 48,C 28,C 6,C 49) -0.01 -0.000023 -0.00 -0.01 148. D(C 50,C 29,C 5,C 51) 0.01 0.000013 -0.01 -0.01 149. D(C 33,C 34,C 32,C 53) 0.11 0.000041 -0.09 0.02 150. D(C 2,C 34,C 1,C 35) -0.00 -0.000000 0.01 0.00 151. D(C 17,C 35,C 33,C 34) -0.00 -0.000007 0.01 0.00 152. D(C 1,C 35,C 0,C 36) -0.12 -0.000054 0.11 -0.01 153. D(C 15,C 37,C 18,C 36) -0.07 -0.000034 0.04 -0.03 154. D(C 40,C 39,C 14,C 19) -0.01 -0.000014 -0.00 -0.01 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000006 -0.01 -0.01 156. D(C 39,C 40,C 20,C 13) 0.00 0.000004 -0.01 -0.00 157. D(C 13,C 41,C 21,C 12) 0.01 0.000030 -0.02 -0.00 158. D(C 21,C 41,C 13,C 20) 0.01 0.000022 -0.02 -0.01 159. D(C 12,C 42,C 22,C 11) 0.02 0.000044 -0.02 -0.00 160. D(C 22,C 42,C 21,C 41) 0.17 0.000064 -0.17 0.00 161. D(C 11,C 43,C 23,C 10) 0.02 0.000034 -0.02 -0.00 162. D(C 23,C 43,C 22,C 42) 0.15 0.000059 -0.14 0.01 163. D(C 24,C 44,C 23,C 43) 0.11 0.000039 -0.09 0.01 164. D(C 10,C 44,C 9,C 45) -0.00 -0.000001 0.00 0.00 165. D(C 25,C 45,C 24,C 44) -0.00 -0.000007 0.00 0.00 166. D(C 9,C 45,C 8,C 46) -0.13 -0.000056 0.12 -0.01 167. D(C 26,C 47,C 7,C 48) -0.07 -0.000029 0.07 0.00 168. D(C 50,C 49,C 6,C 28) -0.01 -0.000014 -0.00 -0.01 169. D(C 49,C 50,C 29,C 5) -0.00 0.000004 -0.01 -0.01 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000005 -0.01 -0.01 171. D(C 5,C 51,C 30,C 4) 0.01 0.000030 -0.02 -0.01 172. D(C 30,C 51,C 5,C 29) 0.02 0.000022 -0.03 -0.01 173. D(C 4,C 52,C 31,C 3) 0.02 0.000043 -0.02 -0.00 174. D(C 31,C 52,C 30,C 51) 0.16 0.000062 -0.16 0.00 175. D(C 3,C 53,C 32,C 2) 0.02 0.000034 -0.02 -0.00 176. D(C 32,C 53,C 31,C 52) 0.15 0.000058 -0.13 0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.262 %) Internal coordinates : 0.000 s ( 0.629 %) B/P matrices and projection : 0.006 s (49.012 %) Hessian update/contruction : 0.001 s ( 5.595 %) Making the step : 0.003 s (23.728 %) Converting the step to Cartesian: 0.001 s ( 5.001 %) Storing new data : 0.000 s ( 0.358 %) Checking convergence : 0.000 s ( 0.901 %) Final printing : 0.002 s (14.496 %) Total time : 0.011 s Time for energy+gradient : 130.801 s Time for complete geometry iter : 143.885 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.389976 10.882935 -0.002762 C 3.379830 10.331029 -0.002616 C 6.748292 8.552353 -0.001188 C 9.314654 5.737268 0.000959 C 10.767605 2.216663 0.002553 C 10.919990 -1.588297 0.002927 C 9.083243 -6.302799 0.001387 C 6.392234 -8.997409 -0.000752 C 0.398646 -10.903688 -0.002811 C -3.366611 -10.322253 -0.002449 C -6.726328 -8.525393 -0.001008 C -9.303707 -5.719380 0.000965 C -10.785665 -2.210749 0.002419 C -10.954028 1.592736 0.002772 C -9.090337 6.295541 0.001371 C -6.386524 8.977824 -0.000589 C -4.129775 10.157194 -0.001735 C 0.884785 10.841822 -0.002867 C -2.914170 10.543131 -0.002182 C -8.297239 7.295072 0.000753 C -10.701297 2.843478 0.002609 C -10.996896 -0.953086 0.002678 C -9.935092 -4.611207 0.001542 C -7.689567 -7.689004 -0.000350 C -4.552182 -9.851768 -0.002065 C -0.875812 -10.853595 -0.002826 C 2.923413 -10.569546 -0.002358 C 5.302128 -9.659448 -0.001384 C 8.296272 -7.307169 0.000710 C 10.670469 -2.839684 0.002745 C 10.970257 0.957638 0.002835 C 9.937585 4.624317 0.001592 C 7.710455 7.714726 -0.000477 C 4.569543 9.871030 -0.002266 C 5.697136 9.274625 -0.001787 C 2.147133 10.658184 -0.002819 C -1.661674 10.784611 -0.002525 C -5.294214 9.636246 -0.001192 C -7.394381 8.195659 0.000062 C -9.754986 5.207362 0.001892 C -10.298784 4.053171 0.002313 C -11.054640 0.321548 0.002798 C -10.431118 -3.436051 0.002030 C -8.554608 -6.751730 0.000312 C -5.677451 -9.250969 -0.001583 C -2.136476 -10.658931 -0.002705 C 1.670665 -10.809759 -0.002651 C 4.138693 -10.182641 -0.001933 C 7.397172 -8.211503 -0.000052 C 9.740833 -5.210324 0.001959 C 10.275268 -4.051740 0.002419 C 11.021843 -0.317247 0.002960 C 10.423264 3.444865 0.002126 C 8.572128 6.774343 0.000243 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.736947 20.565766 -0.005220 1 C 6.0000 0 12.011 6.386953 19.522815 -0.004943 2 C 6.0000 0 12.011 12.752423 16.161606 -0.002245 3 C 6.0000 0 12.011 17.602145 10.841866 0.001813 4 C 6.0000 0 12.011 20.347825 4.188886 0.004825 5 C 6.0000 0 12.011 20.635791 -3.001447 0.005532 6 C 6.0000 0 12.011 17.164841 -11.910563 0.002622 7 C 6.0000 0 12.011 12.079571 -17.002639 -0.001421 8 C 6.0000 0 12.011 0.753331 -20.604984 -0.005312 9 C 6.0000 0 12.011 -6.361973 -19.506231 -0.004628 10 C 6.0000 0 12.011 -12.710917 -16.110657 -0.001905 11 C 6.0000 0 12.011 -17.581458 -10.808062 0.001824 12 C 6.0000 0 12.011 -20.381952 -4.177710 0.004571 13 C 6.0000 0 12.011 -20.700112 3.009835 0.005238 14 C 6.0000 0 12.011 -17.178247 11.896849 0.002590 15 C 6.0000 0 12.011 -12.068781 16.965628 -0.001114 16 C 6.0000 0 12.011 -7.804143 19.194316 -0.003279 17 C 6.0000 0 12.011 1.672001 20.488074 -0.005417 18 C 6.0000 0 12.011 -5.506983 19.923629 -0.004124 19 C 6.0000 0 12.011 -15.679509 13.785688 0.001424 20 C 6.0000 0 12.011 -20.222521 5.373394 0.004931 21 C 6.0000 0 12.011 -20.781122 -1.801071 0.005062 22 C 6.0000 0 12.011 -18.774603 -8.713919 0.002915 23 C 6.0000 0 12.011 -14.531176 -14.530112 -0.000662 24 C 6.0000 0 12.011 -8.602377 -18.617143 -0.003903 25 C 6.0000 0 12.011 -1.655044 -20.510322 -0.005340 26 C 6.0000 0 12.011 5.524450 -19.973548 -0.004456 27 C 6.0000 0 12.011 10.019571 -18.253710 -0.002615 28 C 6.0000 0 12.011 15.677683 -13.808549 0.001342 29 C 6.0000 0 12.011 20.164264 -5.366226 0.005188 30 C 6.0000 0 12.011 20.730781 1.809674 0.005357 31 C 6.0000 0 12.011 18.779314 8.738692 0.003008 32 C 6.0000 0 12.011 14.570648 14.578718 -0.000902 33 C 6.0000 0 12.011 8.635185 18.653544 -0.004282 34 C 6.0000 0 12.011 10.766026 17.526501 -0.003377 35 C 6.0000 0 12.011 4.057493 20.141049 -0.005326 36 C 6.0000 0 12.011 -3.140108 20.379961 -0.004771 37 C 6.0000 0 12.011 -10.004615 18.209866 -0.002253 38 C 6.0000 0 12.011 -13.973356 15.487552 0.000116 39 C 6.0000 0 12.011 -18.434252 9.840488 0.003575 40 C 6.0000 0 12.011 -19.461881 7.659383 0.004370 41 C 6.0000 0 12.011 -20.890241 0.607638 0.005287 42 C 6.0000 0 12.011 -19.711957 -6.493195 0.003836 43 C 6.0000 0 12.011 -16.165866 -12.758921 0.000589 44 C 6.0000 0 12.011 -10.728827 -17.481797 -0.002992 45 C 6.0000 0 12.011 -4.037354 -20.142460 -0.005111 46 C 6.0000 0 12.011 3.157100 -20.427485 -0.005010 47 C 6.0000 0 12.011 7.820996 -19.242404 -0.003653 48 C 6.0000 0 12.011 13.978630 -15.517492 -0.000098 49 C 6.0000 0 12.011 18.407506 -9.846085 0.003701 50 C 6.0000 0 12.011 19.417443 -7.656678 0.004572 51 C 6.0000 0 12.011 20.828265 -0.599510 0.005594 52 C 6.0000 0 12.011 19.697114 6.509852 0.004018 53 C 6.0000 0 12.011 16.198975 12.801652 0.000460 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.809991342767 0.00000000 0.00000000 C 2 1 0 3.809228702577 160.49326519 0.00000000 C 3 2 1 3.809320475404 160.18950408 0.00000000 C 4 3 2 3.808639306154 160.07215331 0.04503449 C 5 4 3 3.808010556279 159.86750446 0.00000000 C 6 5 4 5.059660683033 156.42091678 0.00000000 C 7 6 5 3.808209395464 156.32396394 0.00000000 C 8 7 6 6.289435448610 152.60511242 359.94868179 C 9 8 7 3.809885612723 153.57823059 0.00000000 C 10 9 8 3.810039845596 160.63934070 0.00000000 C 11 10 9 3.810064744124 160.70709369 0.00000000 C 12 11 10 3.808765384865 160.32986527 0.03719085 C 13 12 11 3.807209704546 159.63659282 0.00000000 C 14 13 12 5.058628279442 155.84731992 0.00000000 C 15 14 13 3.808575217047 156.38907109 0.00000000 C 16 15 14 2.546337365074 162.82046872 359.96409946 C 1 2 3 1.275423421832 6.48179691 180.00279832 C 17 16 15 1.275398946587 170.02241786 0.00000000 C 15 14 13 1.275956669122 163.18715293 0.00000000 C 14 13 12 1.276019900737 166.04180035 0.00000000 C 13 12 11 1.275278458164 166.63619628 0.00000000 C 12 11 10 1.275419403112 167.10434351 0.03257975 C 11 10 9 1.275686304378 167.17094234 0.00000000 C 10 9 8 1.275513250286 167.13302067 0.00000000 C 9 8 7 1.275441657065 160.10569936 0.00000000 C 9 8 7 2.546782278446 10.10440644 179.98659127 C 8 7 6 1.275392064864 166.23267871 359.95788583 C 7 6 5 1.275963513267 163.20532204 0.00000000 C 6 5 4 1.276021228468 166.42993180 0.00000000 C 5 4 3 1.275229753151 166.71794239 0.00000000 C 4 3 2 1.275423451711 166.88246305 0.03967324 C 3 2 1 1.275687817870 166.79399102 0.00000000 C 2 1 18 1.275545453679 167.19020041 179.99977830 C 3 2 1 1.275384287614 6.65802036 180.00582199 C 2 1 18 1.275371517977 6.53451390 0.00000000 C 1 2 3 1.275493268479 167.24982611 0.00000000 C 16 15 14 1.275406319853 166.30976578 359.96556701 C 20 15 14 1.275229644468 173.35882635 0.00000000 C 15 14 13 1.275105350464 9.79808967 179.99736753 C 21 14 22 1.274901648978 173.01927182 0.00000000 C 14 13 12 1.275163715599 7.05998170 180.00368351 C 23 12 24 1.275552673713 173.21188140 0.00000000 C 24 11 25 1.275452405578 173.67296722 0.02868484 C 11 10 9 1.275383862570 6.53513355 180.00728371 C 10 9 8 1.275376751901 6.52819367 179.99970801 C 9 8 7 1.275482688202 13.42025286 179.98611888 C 27 9 26 1.275382358971 169.87925713 0.00000000 C 29 7 6 1.275226035363 173.24661875 0.00000000 C 7 6 5 1.275118420873 9.75921047 179.99597415 C 30 6 31 1.274857587308 173.21765002 0.00000000 C 6 5 4 1.275124514823 6.87490657 180.00477693 C 32 4 33 1.275535206544 173.14485986 0.00000000 C 33 3 35 1.275461284633 173.54080308 0.03595305 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.199840210440 0.00000000 0.00000000 C 2 1 0 7.198399029343 160.49326519 0.00000000 C 3 2 1 7.198572454853 160.18950408 0.00000000 C 4 3 2 7.197285231519 160.07215331 0.04503449 C 5 4 3 7.196097066448 159.86750446 0.00000000 C 6 5 4 9.561373021501 156.42091678 0.00000000 C 7 6 5 7.196472818053 156.32396394 0.00000000 C 8 7 6 11.885310534850 152.60511242 359.94868179 C 9 8 7 7.199640409612 153.57823059 0.00000000 C 10 9 8 7.199931867505 160.63934070 0.00000000 C 11 10 9 7.199978918904 160.70709369 0.00000000 C 12 11 10 7.197523485754 160.32986527 0.03719085 C 13 12 11 7.194583675999 159.63659282 0.00000000 C 14 13 12 9.559422061455 155.84731992 0.00000000 C 15 14 13 7.197164120658 156.38907109 0.00000000 C 16 15 14 4.811880264561 162.82046872 359.96409946 C 1 2 3 2.410200972052 6.48179691 180.00279832 C 17 16 15 2.410154720540 170.02241786 0.00000000 C 15 14 13 2.411208663391 163.18715293 0.00000000 C 14 13 12 2.411328153827 166.04180035 0.00000000 C 13 12 11 2.409927030420 166.63619628 0.00000000 C 12 11 10 2.410193377771 167.10434351 0.03257975 C 11 10 9 2.410697748068 167.17094234 0.00000000 C 10 9 8 2.410370723229 167.13302067 0.00000000 C 9 8 7 2.410235431648 160.10569936 0.00000000 C 9 8 7 4.812721028987 10.10440644 179.98659127 C 8 7 6 2.410141715970 166.23267871 359.95788583 C 7 6 5 2.411221596951 163.20532204 0.00000000 C 6 5 4 2.411330662874 166.42993180 0.00000000 C 5 4 3 2.409834991283 166.71794239 0.00000000 C 4 3 2 2.410201028513 166.88246305 0.03967324 C 3 2 1 2.410700608153 166.79399102 0.00000000 C 2 1 18 2.410431578821 167.19020041 179.99977830 C 3 2 1 2.410127019096 6.65802036 180.00582199 C 2 1 18 2.410102887979 6.53451390 0.00000000 C 1 2 3 2.410332963085 167.24982611 0.00000000 C 16 15 14 2.410168653995 166.30976578 359.96556701 C 20 15 14 2.409834785903 173.35882635 0.00000000 C 15 14 13 2.409599904274 9.79808967 179.99736753 C 21 14 22 2.409214964253 173.01927182 0.00000000 C 14 13 12 2.409710198396 7.05998170 180.00368351 C 23 12 24 2.410445222709 173.21188140 0.00000000 C 24 11 25 2.410255743393 173.67296722 0.02868484 C 11 10 9 2.410126215880 6.53513355 180.00728371 C 10 9 8 2.410112778662 6.52819367 179.99970801 C 9 8 7 2.410312969259 13.42025286 179.98611888 C 27 9 26 2.410123374490 169.87925713 0.00000000 C 29 7 6 2.409827965683 173.24661875 0.00000000 C 7 6 5 2.409624603768 9.75921047 179.99597415 C 30 6 31 2.409131699763 173.21765002 0.00000000 C 6 5 4 2.409636119665 6.87490657 180.00477693 C 32 4 33 2.410412214544 173.14485986 0.00000000 C 33 3 35 2.410272522376 173.54080308 0.03595305 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29160 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71673 la=0 lb=0: 8346 shell pairs la=1 lb=0: 11518 shell pairs la=1 lb=1: 4062 shell pairs la=2 lb=0: 2858 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.20 MB left = 7453.80 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.673720526291 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.159e-09 Time for diagonalization ... 0.143 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.960e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.313 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327364 Total number of batches ... 5131 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.5 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 (C54.en.tmp) **** Finished Guess after 11.8 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8236353801139558 0.00e+00 2.79e-04 5.64e-04 8.17e-03 0.700 1.4 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8243953150413290 -7.60e-04 2.52e-04 4.67e-04 5.76e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8249392632187664 -5.44e-04 1.82e-04 3.20e-04 4.03e-03 0.700 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -2055.8253202575670002 -3.81e-04 4.32e-04 7.69e-04 2.82e-03 1.9 *** Restarting incremental Fock matrix formation *** 5 -2055.8262100640567951 -8.90e-04 3.48e-05 8.88e-05 6.68e-05 1.2 6 -2055.8262093960784114 6.68e-07 2.31e-05 4.01e-05 1.71e-04 2.0 7 -2055.8262102954522561 -8.99e-07 8.23e-06 2.71e-05 9.52e-06 1.9 8 -2055.8262103113429475 -1.59e-08 6.04e-06 1.31e-05 4.65e-06 1.2 9 -2055.8262103186134482 -7.27e-09 3.22e-06 9.78e-06 4.85e-06 1.3 10 -2055.8262103167517125 1.86e-09 2.16e-06 6.06e-06 8.33e-06 1.3 11 -2055.8262103200313504 -3.28e-09 1.56e-06 6.22e-06 1.14e-06 1.8 12 -2055.8262103200095225 2.18e-11 5.73e-07 2.75e-06 1.38e-06 1.4 13 -2055.8262103202350772 -2.26e-10 7.02e-07 2.16e-06 7.11e-07 1.5 14 -2055.8262103202205253 1.46e-11 2.76e-07 1.15e-06 7.11e-07 1.7 15 -2055.8262103202632716 -4.27e-11 3.28e-07 1.08e-06 1.65e-07 1.9 16 -2055.8262103202678190 -4.55e-12 1.46e-07 5.17e-07 2.48e-07 2.0 17 -2055.8262103202741855 -6.37e-12 2.00e-07 6.41e-07 1.81e-07 1.9 18 -2055.8262103202778235 -3.64e-12 1.20e-07 4.14e-07 1.36e-07 1.8 19 -2055.8262103202714570 6.37e-12 8.39e-08 2.27e-07 4.14e-08 2.0 20 -2055.8262103202650906 6.37e-12 5.22e-08 1.54e-07 5.78e-08 2.0 21 -2055.8262103202650906 0.00e+00 5.13e-08 1.27e-07 2.24e-08 2.7 ***Energy convergence achieved*** 22 -2055.8262103202796425 -1.46e-11 3.01e-08 7.05e-08 3.50e-08 2.0 23 -2055.8262103202750950 4.55e-12 1.58e-08 3.64e-08 3.90e-09 2.1 24 -2055.8262103202823710 -7.28e-12 8.20e-09 1.57e-08 5.38e-09 2.1 *** Restarting incremental Fock matrix formation *** 25 -2055.8262103202650906 1.73e-11 6.21e-09 1.20e-08 1.97e-09 2.8 26 -2055.8262103202814615 -1.64e-11 3.87e-09 9.20e-09 1.67e-09 2.8 27 -2055.8262103202632716 1.82e-11 6.86e-09 1.44e-08 1.17e-09 2.3 28 -2055.8262103202732760 -1.00e-11 0.00e+00 0.00e+00 1.00e-09 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 29 -2055.8262103202732760 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 29 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82621032027328 Eh -55941.87521 eV Components: Nuclear Repulsion : 3316.67372052629071 Eh 90251.28022 eV Electronic Energy : -5372.49993084656307 Eh -146193.15543 eV One Electron Energy: -9351.60870721128958 Eh -254470.20994 eV Two Electron Energy: 3979.10877636472605 Eh 108277.05450 eV Virial components: Potential Energy : -4103.16306051399988 Eh -111652.74319 eV Kinetic Energy : 2047.33685019372638 Eh 55710.86798 eV Virial Ratio : 2.00414653803830 DFT components: N(Alpha) : 161.999999536818 electrons N(Beta) : 161.999999536818 electrons N(Total) : 323.999999073637 electrons E(X) : -280.287939257360 Eh E(C) : -10.570945031680 Eh E(XC) : -290.858884289040 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.8241e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9990e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 4 sec Finished LeanSCF after 64.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020641094 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811582 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.844039832433 ------------------------- -------------------- ************************************************************ * 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 : -0.000000488 0.000021493 -0.000000020 2 C : 0.000006693 0.000020625 -0.000000022 3 C : 0.000013487 0.000017420 -0.000000012 4 C : 0.000018721 0.000011886 0.000000009 5 C : 0.000021889 0.000004808 0.000000021 6 C : 0.000022365 -0.000003127 0.000000023 7 C : 0.000018698 -0.000012923 0.000000013 8 C : 0.000013111 -0.000018946 -0.000000009 9 C : 0.000000387 -0.000021923 -0.000000021 10 C : -0.000006817 -0.000020429 -0.000000019 11 C : -0.000013145 -0.000016961 -0.000000009 12 C : -0.000018388 -0.000011857 0.000000009 13 C : -0.000022109 -0.000005046 0.000000019 14 C : -0.000022955 0.000003235 0.000000021 15 C : -0.000018533 0.000012982 0.000000012 16 C : -0.000012939 0.000018832 -0.000000006 17 C : -0.000007934 0.000020849 -0.000000013 18 C : 0.000001914 0.000021430 -0.000000022 19 C : -0.000005416 0.000021390 -0.000000016 20 C : -0.000016963 0.000015125 0.000000007 21 C : -0.000022204 0.000005924 0.000000020 22 C : -0.000022919 -0.000002392 0.000000021 23 C : -0.000019953 -0.000009831 0.000000013 24 C : -0.000015023 -0.000015429 -0.000000003 25 C : -0.000009089 -0.000019523 -0.000000016 26 C : -0.000002105 -0.000021685 -0.000000021 27 C : 0.000005508 -0.000021754 -0.000000020 28 C : 0.000010695 -0.000020316 -0.000000014 29 C : 0.000017185 -0.000015164 0.000000007 30 C : 0.000021747 -0.000005704 0.000000022 31 C : 0.000022485 0.000002219 0.000000023 32 C : 0.000020156 0.000009723 0.000000014 33 C : 0.000015422 0.000015765 -0.000000005 34 C : 0.000009134 0.000019975 -0.000000020 35 C : 0.000011378 0.000018852 -0.000000017 36 C : 0.000004310 0.000021207 -0.000000023 37 C : -0.000002920 0.000021540 -0.000000018 38 C : -0.000010542 0.000020136 -0.000000010 39 C : -0.000015217 0.000017239 -0.000000001 40 C : -0.000019632 0.000010592 0.000000016 41 C : -0.000021042 0.000008372 0.000000018 42 C : -0.000023263 0.000000405 0.000000021 43 C : -0.000021164 -0.000007537 0.000000016 44 C : -0.000016867 -0.000013826 0.000000003 45 C : -0.000011207 -0.000018402 -0.000000013 46 C : -0.000004499 -0.000021195 -0.000000020 47 C : 0.000002928 -0.000021976 -0.000000021 48 C : 0.000008074 -0.000021109 -0.000000017 49 C : 0.000015403 -0.000017311 -0.000000003 50 C : 0.000019698 -0.000010436 0.000000017 51 C : 0.000020824 -0.000008118 0.000000020 52 C : 0.000022678 -0.000000454 0.000000023 53 C : 0.000021163 0.000007329 0.000000018 54 C : 0.000017280 0.000014023 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 ... 0.0001639641 RMS gradient ... 0.0000128822 MAX gradient ... 0.0000232631 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000183616 -0.000227823 -0.000000202 2 C : -0.000225717 -0.000225589 -0.000000060 3 C : -0.000316675 0.000143788 -0.000002101 4 C : -0.000197396 -0.000375628 0.000001185 5 C : -0.000205223 -0.000266804 0.000000602 6 C : -0.000030142 0.000629642 -0.000000158 7 C : 0.000582602 0.000277114 0.000001348 8 C : -0.000175558 0.000090847 -0.000000589 9 C : -0.000183839 0.000132502 -0.000000413 10 C : 0.000197992 0.000091569 -0.000000347 11 C : 0.000364323 -0.000066680 -0.000001655 12 C : 0.000180104 0.000368852 0.000001034 13 C : 0.000194014 0.000226121 0.000000493 14 C : 0.000018225 -0.000619677 -0.000000140 15 C : -0.000619511 -0.000277722 0.000001174 16 C : 0.000158247 -0.000054681 -0.000000470 17 C : 0.000131458 -0.000217746 -0.000000529 18 C : -0.000264963 0.000061109 -0.000000451 19 C : -0.000018167 0.000147355 -0.000000279 20 C : 0.000437175 0.000232664 0.000001271 21 C : 0.000099511 0.001004936 0.000000029 22 C : -0.000030077 -0.000464461 0.000000120 23 C : -0.000053405 -0.000308669 0.000000153 24 C : -0.000160360 0.000328362 0.000001255 25 C : 0.000045283 -0.000036821 0.000000496 26 C : 0.000267305 -0.000064071 0.000000132 27 C : 0.000011429 -0.000133073 -0.000000367 28 C : 0.000144493 -0.000205196 0.000000652 29 C : -0.000394283 -0.000277088 0.000001835 30 C : -0.000152879 -0.000994172 -0.000000025 31 C : 0.000053615 0.000490287 0.000000200 32 C : 0.000083924 0.000312221 0.000000167 33 C : 0.000145162 -0.000344648 0.000001583 34 C : 0.000054028 0.000204268 0.000000244 35 C : 0.000189528 -0.000029750 -0.000000194 36 C : 0.000270590 0.000103213 -0.000000320 37 C : -0.000087305 0.000011422 0.000000939 38 C : -0.000137483 0.000177291 0.000000541 39 C : -0.000364621 0.000018093 -0.000001736 40 C : 0.000756702 0.000157723 -0.000000543 41 C : -0.000365367 -0.000735948 0.000000347 42 C : -0.000192277 0.000532020 0.000000269 43 C : -0.000074562 0.000035322 -0.000000584 44 C : -0.000153213 -0.000295109 -0.000000756 45 C : -0.000251335 -0.000080549 -0.000000127 46 C : -0.000266111 -0.000022340 -0.000000138 47 C : 0.000094760 -0.000013431 0.000000427 48 C : -0.000135443 0.000240764 -0.000000572 49 C : 0.000333643 -0.000004306 -0.000002313 50 C : -0.000646688 -0.000209519 -0.000000575 51 C : 0.000329004 0.000780103 0.000000344 52 C : 0.000136314 -0.000520693 0.000000265 53 C : 0.000067254 -0.000031359 -0.000000728 54 C : 0.000172299 0.000305965 -0.000000731 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000003603 0.0000002407 -0.0001645978 Norm of the Cartesian gradient ... 0.0032539846 RMS gradient ... 0.0002556572 MAX gradient ... 0.0010049360 ------- TIMINGS ------- Total SCF gradient time .... 1.284 sec Densities .... 0.032 sec ( 2.5%) One electron gradient .... 0.077 sec ( 6.0%) RI-J Coulomb gradient .... 0.377 sec ( 29.4%) XC gradient .... 0.681 sec ( 53.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.844039832 Eh Current gradient norm .... 0.003253985 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 .... 0.983549815 Lowest eigenvalues of augmented Hessian: -0.000020894 0.000115648 0.009394975 0.009999789 0.009999998 Length of the computed step .... 0.183658312 The final length of the internal step .... 0.183658312 Converting the step to Cartesian space: Initial RMS(Int)= 0.0138437661 Transforming coordinates: Iter 0: RMS(Cart)= 0.0268268112 RMS(Int)= 0.0138442190 Iter 5: RMS(Cart)= 0.0000001632 RMS(Int)= 0.0000000962 done Storing new coordinates .... done The predicted energy change is .... -0.000010799 Previously predicted energy change .... -0.000016849 Actually observed energy change .... -0.000022749 Ratio of predicted to observed change .... 1.350161774 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000227494 0.0000050000 NO RMS gradient 0.0001715577 0.0001000000 NO MAX gradient 0.0008605508 0.0003000000 NO RMS step 0.0138437661 0.0020000000 NO MAX step 0.1072667468 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0568 Max(Angles) 0.13 Max(Dihed) 0.06 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 10.9844 -0.000016 -0.0045 10.9799 2. B(C 6,C 0) 19.6237 -0.000014 -0.0189 19.6049 3. B(C 6,C 3) 12.0423 0.000021 0.0034 12.0457 4. B(C 13,C 3) 20.6881 0.000012 -0.0083 20.6798 5. B(C 13,C 6) 21.5368 0.000013 -0.0568 21.4800 6. B(C 13,C 0) 14.0679 -0.000011 0.0100 14.0779 7. B(C 17,C 0) 1.2754 -0.000110 0.0002 1.2757 8. B(C 18,C 16) 1.2754 -0.000008 -0.0002 1.2752 9. B(C 19,C 14) 1.2760 0.000303 -0.0001 1.2759 10. B(C 20,C 13) 1.2760 0.000388 -0.0002 1.2759 11. B(C 21,C 12) 1.2753 -0.000172 0.0002 1.2754 12. B(C 22,C 11) 1.2754 -0.000184 0.0008 1.2762 13. B(C 23,C 10) 1.2757 0.000245 -0.0003 1.2754 14. B(C 24,C 6) 14.0897 -0.000044 0.0021 14.0918 15. B(C 24,C 3) 20.8640 -0.000024 0.0542 20.9182 16. B(C 24,C 0) 21.1483 -0.000042 0.0518 21.2002 17. B(C 24,C 13) 13.1134 0.000018 -0.0031 13.1103 18. B(C 24,C 9) 1.2755 0.000065 -0.0001 1.2754 19. B(C 25,C 8) 1.2754 -0.000101 0.0003 1.2757 20. B(C 27,C 7) 1.2754 0.000002 -0.0002 1.2752 21. B(C 28,C 6) 1.2760 0.000318 -0.0001 1.2759 22. B(C 29,C 5) 1.2760 0.000367 -0.0002 1.2758 23. B(C 30,C 4) 1.2752 -0.000217 0.0002 1.2754 24. B(C 31,C 3) 1.2754 -0.000195 0.0008 1.2762 25. B(C 32,C 2) 1.2757 0.000257 -0.0003 1.2754 26. B(C 33,C 1) 1.2755 0.000055 -0.0001 1.2754 27. B(C 34,C 33) 1.2756 0.000082 -0.0000 1.2756 28. B(C 34,C 2) 1.2754 -0.000089 0.0001 1.2755 29. B(C 35,C 17) 1.2756 0.000154 -0.0002 1.2754 30. B(C 35,C 1) 1.2754 -0.000087 0.0002 1.2755 31. B(C 36,C 18) 1.2756 -0.000027 0.0002 1.2758 32. B(C 36,C 0) 1.2755 0.000066 -0.0002 1.2753 33. B(C 37,C 16) 1.2757 0.000033 0.0002 1.2758 34. B(C 37,C 15) 1.2754 -0.000014 -0.0002 1.2752 35. B(C 38,C 19) 1.2752 -0.000172 -0.0000 1.2752 36. B(C 38,C 15) 1.2758 0.000084 0.0001 1.2759 37. B(C 39,C 14) 1.2751 -0.000260 0.0002 1.2753 38. B(C 40,C 39) 1.2759 0.000244 -0.0001 1.2758 39. B(C 40,C 20) 1.2749 -0.000601 0.0004 1.2753 40. B(C 41,C 21) 1.2759 0.000274 -0.0001 1.2759 41. B(C 41,C 13) 1.2752 -0.000252 0.0002 1.2754 42. B(C 42,C 22) 1.2756 0.000061 -0.0004 1.2752 43. B(C 42,C 12) 1.2756 0.000009 0.0002 1.2758 44. B(C 43,C 23) 1.2755 -0.000107 0.0003 1.2758 45. B(C 43,C 11) 1.2755 0.000027 -0.0003 1.2752 46. B(C 44,C 24) 1.2756 0.000069 -0.0000 1.2756 47. B(C 44,C 10) 1.2754 -0.000094 0.0001 1.2755 48. B(C 45,C 25) 1.2756 0.000166 -0.0002 1.2754 49. B(C 45,C 9) 1.2754 -0.000090 0.0002 1.2756 50. B(C 46,C 26) 1.2756 -0.000017 0.0002 1.2758 51. B(C 46,C 8) 1.2755 0.000081 -0.0002 1.2753 52. B(C 47,C 27) 1.2757 0.000042 0.0002 1.2758 53. B(C 47,C 26) 1.2754 0.000007 -0.0002 1.2752 54. B(C 48,C 28) 1.2752 -0.000157 -0.0000 1.2752 55. B(C 48,C 7) 1.2758 0.000091 0.0001 1.2758 56. B(C 49,C 6) 1.2751 -0.000265 0.0002 1.2753 57. B(C 50,C 49) 1.2759 0.000233 -0.0001 1.2758 58. B(C 50,C 29) 1.2749 -0.000630 0.0004 1.2752 59. B(C 51,C 30) 1.2759 0.000256 -0.0001 1.2758 60. B(C 51,C 5) 1.2751 -0.000259 0.0003 1.2754 61. B(C 52,C 31) 1.2755 0.000044 -0.0004 1.2752 62. B(C 52,C 4) 1.2756 0.000002 0.0002 1.2758 63. B(C 53,C 32) 1.2755 -0.000096 0.0003 1.2758 64. B(C 53,C 3) 1.2755 0.000036 -0.0003 1.2752 65. A(C 17,C 0,C 36) 173.73 0.000238 -0.11 173.62 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000000 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.72 0.000213 -0.10 173.63 68. L(C 32,C 2,C 34,C 33, 2) 180.00 -0.000001 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.45 0.000101 -0.07 173.38 70. L(C 31,C 3,C 53,C 52, 1) 173.63 0.000226 -0.10 173.53 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000000 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000001 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.48 0.000216 -0.07 173.41 74. A(C 29,C 5,C 51) 173.30 0.000043 -0.00 173.30 75. A(C 28,C 6,C 49) 172.96 -0.000169 0.11 173.08 76. A(C 27,C 7,C 48) 173.24 -0.000112 0.09 173.33 77. A(C 25,C 8,C 46) 173.53 0.000233 -0.10 173.42 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000000 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.66 0.000068 -0.11 173.55 80. L(C 23,C 10,C 44,C 24, 1) 173.71 0.000177 -0.11 173.60 81. L(C 23,C 10,C 44,C 24, 2) 180.00 -0.000001 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000000 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.71 0.000287 -0.09 173.61 84. L(C 21,C 12,C 42,C 41, 1) 173.40 0.000153 -0.03 173.36 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000001 -0.00 180.00 86. A(C 20,C 13,C 41) 173.10 -0.000086 0.05 173.15 87. A(C 19,C 14,C 39) 172.99 0.000033 0.06 173.05 88. A(C 37,C 15,C 38) 173.27 -0.000178 0.07 173.34 89. L(C 18,C 16,C 37,C 36, 1) 173.51 0.000091 -0.04 173.47 90. L(C 18,C 16,C 37,C 36, 2) 180.00 0.000001 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000001 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.57 0.000051 -0.02 173.55 93. A(C 16,C 18,C 36) 173.30 -0.000117 0.02 173.32 94. A(C 14,C 19,C 38) 173.36 0.000041 0.01 173.37 95. A(C 13,C 20,C 40) 173.02 -0.000123 0.08 173.10 96. A(C 12,C 21,C 41) 173.06 -0.000205 0.06 173.12 97. A(C 11,C 22,C 42) 173.21 -0.000110 0.01 173.22 98. A(C 10,C 23,C 43) 173.67 0.000175 -0.07 173.61 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000002 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 173.55 -0.000200 -0.06 173.49 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000001 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.47 0.000064 -0.03 173.45 103. A(C 46,C 26,C 47) 173.19 -0.000025 0.03 173.22 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000002 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 172.94 -0.000257 0.08 173.02 106. A(C 6,C 28,C 48) 173.25 -0.000139 0.06 173.31 107. A(C 5,C 29,C 50) 173.22 0.000004 0.05 173.26 108. A(C 4,C 30,C 51) 173.17 -0.000121 0.02 173.19 109. A(C 3,C 31,C 52) 173.14 -0.000173 -0.00 173.14 110. A(C 2,C 32,C 53) 173.54 0.000126 -0.04 173.50 111. L(C 1,C 33,C 34,C 2, 1) 173.26 -0.000206 0.01 173.27 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000002 0.00 180.00 113. A(C 2,C 34,C 33) 173.38 -0.000140 -0.00 173.38 114. A(C 1,C 35,C 17) 173.41 -0.000051 -0.01 173.40 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000001 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.51 0.000036 -0.00 173.50 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000002 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.02 -0.000309 0.06 173.09 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000000 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.89 -0.000383 0.08 172.97 121. A(C 14,C 39,C 40) 173.81 0.000861 -0.09 173.72 122. A(C 20,C 40,C 39) 173.18 0.000263 0.02 173.20 123. A(C 13,C 41,C 21) 172.88 -0.000387 0.13 173.01 124. A(C 12,C 42,C 22) 173.25 -0.000044 0.04 173.30 125. A(C 11,C 43,C 23) 173.26 -0.000143 0.01 173.27 126. A(C 10,C 44,C 24) 173.42 -0.000254 -0.03 173.40 127. A(C 9,C 45,C 25) 173.47 -0.000022 -0.03 173.44 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000001 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.37 0.000077 0.01 173.37 130. L(C 26,C 47,C 27,C 46, 2) 180.00 0.000001 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.45 0.000192 -0.04 173.41 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000000 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.86 -0.000402 0.11 172.97 134. A(C 6,C 49,C 50) 173.72 0.000612 -0.04 173.68 135. A(C 29,C 50,C 49) 173.30 0.000254 0.02 173.32 136. A(C 5,C 51,C 30) 173.10 -0.000216 0.07 173.17 137. A(C 4,C 52,C 31) 173.28 -0.000040 0.02 173.30 138. A(C 3,C 53,C 32) 173.10 -0.000223 0.03 173.13 139. D(C 18,C 16,C 15,C 38) -0.01 -0.000003 0.02 0.01 140. D(C 16,C 18,C 0,C 17) -0.01 -0.000003 0.01 0.00 141. D(C 14,C 19,C 15,C 37) -0.03 -0.000009 0.06 0.03 142. D(C 38,C 19,C 14,C 39) -0.00 -0.000005 0.01 0.00 143. D(C 40,C 20,C 13,C 41) -0.00 -0.000001 0.00 0.00 144. D(C 47,C 26,C 8,C 25) -0.00 -0.000002 0.01 0.00 145. D(C 7,C 27,C 26,C 46) -0.01 -0.000003 0.02 0.01 146. D(C 6,C 28,C 7,C 27) -0.03 -0.000010 0.06 0.03 147. D(C 48,C 28,C 6,C 49) -0.00 -0.000006 0.01 0.00 148. D(C 50,C 29,C 5,C 51) -0.00 -0.000002 0.01 0.00 149. D(C 33,C 34,C 32,C 53) 0.02 0.000008 -0.04 -0.02 150. D(C 2,C 34,C 1,C 35) 0.01 0.000002 -0.01 -0.01 151. D(C 17,C 35,C 33,C 34) 0.01 0.000002 -0.01 -0.00 152. D(C 1,C 35,C 0,C 36) -0.00 -0.000001 -0.00 -0.00 153. D(C 15,C 37,C 18,C 36) -0.01 -0.000003 0.02 0.01 154. D(C 40,C 39,C 14,C 19) -0.00 -0.000004 0.01 0.01 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000003 0.01 0.01 156. D(C 39,C 40,C 20,C 13) -0.00 -0.000002 0.00 0.00 157. D(C 13,C 41,C 21,C 12) -0.00 0.000001 0.00 0.00 158. D(C 21,C 41,C 13,C 20) -0.00 -0.000000 0.00 0.00 159. D(C 12,C 42,C 22,C 11) 0.00 0.000004 -0.00 -0.00 160. D(C 22,C 42,C 21,C 41) 0.01 0.000005 -0.01 -0.00 161. D(C 11,C 43,C 23,C 10) 0.00 0.000005 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.02 0.000008 -0.03 -0.02 163. D(C 24,C 44,C 23,C 43) 0.02 0.000008 -0.04 -0.02 164. D(C 10,C 44,C 9,C 45) 0.01 0.000002 -0.01 -0.01 165. D(C 25,C 45,C 24,C 44) 0.01 0.000002 -0.01 -0.00 166. D(C 9,C 45,C 8,C 46) 0.00 -0.000000 -0.00 0.00 167. D(C 26,C 47,C 7,C 48) -0.01 -0.000003 0.02 0.01 168. D(C 50,C 49,C 6,C 28) -0.00 -0.000005 0.01 0.01 169. D(C 49,C 50,C 29,C 5) -0.00 -0.000003 0.00 0.00 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000004 0.01 0.01 171. D(C 5,C 51,C 30,C 4) -0.00 0.000001 0.00 0.00 172. D(C 30,C 51,C 5,C 29) -0.00 -0.000000 0.01 0.01 173. D(C 4,C 52,C 31,C 3) 0.00 0.000004 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.01 0.000005 -0.01 -0.00 175. D(C 3,C 53,C 32,C 2) 0.00 0.000006 -0.00 -0.00 176. D(C 32,C 53,C 31,C 52) 0.02 0.000008 -0.04 -0.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.268 %) Internal coordinates : 0.000 s ( 0.721 %) B/P matrices and projection : 0.005 s (46.526 %) Hessian update/contruction : 0.001 s ( 5.922 %) Making the step : 0.003 s (24.917 %) Converting the step to Cartesian: 0.001 s ( 4.703 %) Storing new data : 0.000 s ( 0.360 %) Checking convergence : 0.000 s ( 0.979 %) Final printing : 0.002 s (15.595 %) Total time : 0.011 s Time for energy+gradient : 126.978 s Time for complete geometry iter : 139.854 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.377992 10.899225 0.002857 C 3.392923 10.354275 0.002226 C 6.761440 8.575617 0.000592 C 9.323221 5.756702 -0.001462 C 10.765198 2.230837 -0.002709 C 10.903799 -1.575234 -0.002688 C 9.056719 -6.286163 -0.000900 C 6.368240 -8.983900 0.001126 C 0.384366 -10.921251 0.002827 C -3.382799 -10.352133 0.002260 C -6.742114 -8.554913 0.000648 C -9.309829 -5.740525 -0.001421 C -10.775172 -2.224069 -0.002726 C -10.930611 1.580805 -0.002760 C -9.067589 6.284339 -0.000915 C -6.366838 8.970040 0.001189 C -4.114705 10.158418 0.002252 C 0.897103 10.860834 0.002773 C -2.900752 10.548913 0.002598 C -8.275153 7.284318 -0.000221 C -10.677017 2.831198 -0.002479 C -10.980334 -0.965242 -0.002890 C -9.935864 -4.628373 -0.001978 C -7.702916 -7.716149 -0.000063 C -4.568621 -9.882541 0.001818 C -0.890524 -10.876002 0.002768 C 2.907247 -10.573085 0.002529 C 5.281060 -9.650404 0.001697 C 8.269521 -7.290261 -0.000235 C 10.650854 -2.825752 -0.002404 C 10.962560 0.970788 -0.002851 C 9.942873 4.640991 -0.002007 C 7.722375 7.737003 -0.000115 C 4.582505 9.894221 0.001772 C 5.710134 9.297900 0.001223 C 2.159542 10.679527 0.002562 C -1.649047 10.795686 0.002800 C -5.276940 9.632119 0.001770 C -7.373052 8.185612 0.000523 C -9.732809 5.196276 -0.001536 C -10.275260 4.041540 -0.002067 C -11.033193 0.309520 -0.002901 C -10.425789 -3.451080 -0.002416 C -8.564608 -6.775335 -0.000758 C -5.693706 -9.281400 0.001278 C -2.151590 -10.685549 0.002578 C 1.655612 -10.820228 0.002746 C 4.120409 -10.180182 0.002176 C 7.371134 -8.195248 0.000480 C 9.716892 -5.195026 -0.001492 C 10.253133 -4.037383 -0.002002 C 11.009111 -0.304206 -0.002842 C 10.424449 3.460259 -0.002424 C 8.582405 6.794672 -0.000805 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.714302 20.596550 0.005400 1 C 6.0000 0 12.011 6.411695 19.566744 0.004207 2 C 6.0000 0 12.011 12.777270 16.205567 0.001119 3 C 6.0000 0 12.011 17.618335 10.878591 -0.002763 4 C 6.0000 0 12.011 20.343276 4.215670 -0.005119 5 C 6.0000 0 12.011 20.605194 -2.976762 -0.005080 6 C 6.0000 0 12.011 17.114718 -11.879126 -0.001700 7 C 6.0000 0 12.011 12.034230 -16.977110 0.002128 8 C 6.0000 0 12.011 0.726346 -20.638174 0.005342 9 C 6.0000 0 12.011 -6.392563 -19.562697 0.004271 10 C 6.0000 0 12.011 -12.740748 -16.166442 0.001225 11 C 6.0000 0 12.011 -17.593028 -10.848021 -0.002685 12 C 6.0000 0 12.011 -20.362125 -4.202881 -0.005151 13 C 6.0000 0 12.011 -20.655860 2.987288 -0.005216 14 C 6.0000 0 12.011 -17.135260 11.875680 -0.001730 15 C 6.0000 0 12.011 -12.031580 16.950919 0.002246 16 C 6.0000 0 12.011 -7.775666 19.196628 0.004256 17 C 6.0000 0 12.011 1.695279 20.524001 0.005239 18 C 6.0000 0 12.011 -5.481627 19.934557 0.004910 19 C 6.0000 0 12.011 -15.637772 13.765366 -0.000417 20 C 6.0000 0 12.011 -20.176638 5.350189 -0.004685 21 C 6.0000 0 12.011 -20.749823 -1.824043 -0.005461 22 C 6.0000 0 12.011 -18.776061 -8.746358 -0.003738 23 C 6.0000 0 12.011 -14.556402 -14.581409 -0.000118 24 C 6.0000 0 12.011 -8.633442 -18.675295 0.003436 25 C 6.0000 0 12.011 -1.682847 -20.552666 0.005231 26 C 6.0000 0 12.011 5.493901 -19.980234 0.004779 27 C 6.0000 0 12.011 9.979758 -18.236621 0.003206 28 C 6.0000 0 12.011 15.627129 -13.776597 -0.000445 29 C 6.0000 0 12.011 20.127197 -5.339897 -0.004543 30 C 6.0000 0 12.011 20.716237 1.834523 -0.005387 31 C 6.0000 0 12.011 18.789307 8.770202 -0.003792 32 C 6.0000 0 12.011 14.593174 14.620817 -0.000217 33 C 6.0000 0 12.011 8.659679 18.697368 0.003348 34 C 6.0000 0 12.011 10.790589 17.570486 0.002312 35 C 6.0000 0 12.011 4.080943 20.181381 0.004842 36 C 6.0000 0 12.011 -3.116247 20.400890 0.005291 37 C 6.0000 0 12.011 -9.971972 18.202066 0.003345 38 C 6.0000 0 12.011 -13.933049 15.468565 0.000988 39 C 6.0000 0 12.011 -18.392344 9.819538 -0.002903 40 C 6.0000 0 12.011 -19.417427 7.637405 -0.003906 41 C 6.0000 0 12.011 -20.849714 0.584909 -0.005482 42 C 6.0000 0 12.011 -19.701886 -6.521596 -0.004565 43 C 6.0000 0 12.011 -16.184763 -12.803528 -0.001433 44 C 6.0000 0 12.011 -10.759545 -17.539305 0.002416 45 C 6.0000 0 12.011 -4.065916 -20.192762 0.004872 46 C 6.0000 0 12.011 3.128654 -20.447267 0.005189 47 C 6.0000 0 12.011 7.786444 -19.237756 0.004113 48 C 6.0000 0 12.011 13.929425 -15.486774 0.000907 49 C 6.0000 0 12.011 18.362265 -9.817176 -0.002820 50 C 6.0000 0 12.011 19.375613 -7.629548 -0.003784 51 C 6.0000 0 12.011 20.804204 -0.574865 -0.005371 52 C 6.0000 0 12.011 19.699354 6.538943 -0.004581 53 C 6.0000 0 12.011 16.218394 12.840068 -0.001522 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.810088117356 0.00000000 0.00000000 C 2 1 0 3.809270177163 160.38797718 0.00000000 C 3 2 1 3.809068451203 160.09915581 0.00000000 C 4 3 2 3.809334364699 159.97910925 359.95684014 C 5 4 3 3.808593815541 159.84240727 0.00000000 C 6 5 4 5.060094527812 156.50508160 0.00000000 C 7 6 5 3.808635306794 156.50784662 0.00000000 C 8 7 6 6.289681229491 152.84149695 0.04477361 C 9 8 7 3.809911255109 153.46910360 0.00000000 C 10 9 8 3.809855829449 160.44428488 0.00000000 C 11 10 9 3.809717125074 160.52247602 0.00000000 C 12 11 10 3.809553421772 160.24611727 359.95615900 C 13 12 11 3.808047321248 159.71737750 0.00000000 C 14 13 12 5.059059996229 156.05261429 0.00000000 C 15 14 13 3.808812209347 156.44791426 0.00000000 C 16 15 14 2.546437619591 162.97926051 0.04195795 C 1 2 3 1.275673409048 6.49854735 179.99686959 C 17 16 15 1.275213080820 170.01238280 0.00000000 C 15 14 13 1.275897253022 163.21281729 0.00000000 C 14 13 12 1.275850270645 166.19590149 0.00000000 C 13 12 11 1.275435720920 166.63458939 0.00000000 C 12 11 10 1.276244941061 166.99944272 359.96120397 C 11 10 9 1.275408227655 167.02624236 0.00000000 C 10 9 8 1.275418266078 166.98703085 0.00000000 C 9 8 7 1.275692756628 160.02728419 0.00000000 C 9 8 7 2.546792516035 10.08259662 180.01231602 C 8 7 6 1.275221245184 166.41223434 0.03630088 C 7 6 5 1.275889771799 163.31344563 0.00000000 C 6 5 4 1.275842769449 166.47936317 0.00000000 C 5 4 3 1.275411770707 166.65881964 0.00000000 C 4 3 2 1.276236746113 166.78321737 359.96221463 C 3 2 1 1.275409167430 166.72371857 0.00000000 C 2 1 18 1.275443343185 167.07985324 180.00022022 C 3 2 1 1.275515434125 6.65528367 179.99341652 C 18 1 19 1.275391628073 173.55182968 0.00000000 C 1 2 3 1.275264706334 167.11990627 0.00000000 C 16 15 14 1.275235341489 166.43746241 0.04015700 C 20 15 14 1.275192841818 173.36957262 0.00000000 C 15 14 13 1.275304224490 9.83277106 180.00558611 C 21 14 22 1.275279002259 173.10183108 0.00000000 C 14 13 12 1.275416429741 6.95270466 179.99867629 C 23 12 24 1.275165410573 173.21912482 0.00000000 C 12 11 10 1.275220479287 6.61618535 179.97476423 C 11 10 9 1.275517179980 6.57317570 179.99418120 C 26 9 8 1.275366461788 173.44450891 0.00000000 C 9 8 7 1.275254245292 13.39635431 180.01285900 C 27 9 47 1.275199066093 169.91196411 180.00013439 C 29 7 6 1.275185964436 173.30560711 0.00000000 C 7 6 5 1.275307830196 9.76594351 180.00641461 C 30 6 31 1.275238377979 173.26253486 0.00000000 C 6 5 4 1.275384183885 6.82199643 179.99961571 C 32 4 33 1.275163949130 173.14144685 0.00000000 C 4 3 2 1.275221305330 6.74791693 179.97678018 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.200023087910 0.00000000 0.00000000 C 2 1 0 7.198477404951 160.38797718 0.00000000 C 3 2 1 7.198096198133 160.09915581 0.00000000 C 4 3 2 7.198598701817 159.97910925 359.95684014 C 5 4 3 7.197199266718 159.84240727 0.00000000 C 6 5 4 9.562192869318 156.50508160 0.00000000 C 7 6 5 7.197277673823 156.50784662 0.00000000 C 8 7 6 11.885774993404 152.84149695 0.04477361 C 9 8 7 7.199688866700 153.46910360 0.00000000 C 10 9 8 7.199584127382 160.44428488 0.00000000 C 11 10 9 7.199322014099 160.52247602 0.00000000 C 12 11 10 7.199012659692 160.24611727 359.95615900 C 13 12 11 7.196166542170 159.71737750 0.00000000 C 14 13 12 9.560237887949 156.05261429 0.00000000 C 15 14 13 7.197611971202 156.44791426 0.00000000 C 16 15 14 4.812069718141 162.97926051 0.04195795 C 1 2 3 2.410673379427 6.49854735 179.99686959 C 17 16 15 2.409803485145 170.01238280 0.00000000 C 15 14 13 2.411096383235 163.21281729 0.00000000 C 14 13 12 2.411007599408 166.19590149 0.00000000 C 13 12 11 2.410224213959 166.63458939 0.00000000 C 12 11 10 2.411753418408 166.99944272 359.96120397 C 11 10 9 2.410172259217 167.02624236 0.00000000 C 10 9 8 2.410191229088 166.98703085 0.00000000 C 9 8 7 2.410709941054 160.02728419 0.00000000 C 9 8 7 4.812740375226 10.08259662 180.01231602 C 8 7 6 2.409818913556 166.41223434 0.03630088 C 7 6 5 2.411082245771 163.31344563 0.00000000 C 6 5 4 2.410993424203 166.47936317 0.00000000 C 5 4 3 2.410178954616 166.65881964 0.00000000 C 4 3 2 2.411737932200 166.78321737 359.96221463 C 3 2 1 2.410174035134 166.72371857 0.00000000 C 2 1 18 2.410238617953 167.07985324 180.00022022 C 3 2 1 2.410374850087 6.65528367 179.99341652 C 18 1 19 2.410140890555 173.55182968 0.00000000 C 1 2 3 2.409901043226 167.11990627 0.00000000 C 16 15 14 2.409845551712 166.43746241 0.04015700 C 20 15 14 2.409765238972 173.36957262 0.00000000 C 15 14 13 2.409975721720 9.83277106 180.00558611 C 21 14 22 2.409928058610 173.10183108 0.00000000 C 14 13 12 2.410187758914 6.95270466 179.99867629 C 23 12 24 2.409713401432 173.21912482 0.00000000 C 12 11 10 2.409817466220 6.61618535 179.97476423 C 11 10 9 2.410378149274 6.57317570 179.99418120 C 26 9 8 2.410093333168 173.44450891 0.00000000 C 9 8 7 2.409881274721 13.39635431 180.01285900 C 27 9 47 2.409777001147 169.91196411 180.00013439 C 29 7 6 2.409752242604 173.30560711 0.00000000 C 7 6 5 2.409982535516 9.76594351 180.00641461 C 30 6 31 2.409851289845 173.26253486 0.00000000 C 6 5 4 2.410126823078 6.82199643 179.99961571 C 32 4 33 2.409710639705 173.14144685 0.00000000 C 4 3 2 2.409819027215 6.74791693 179.97678018 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29136 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71667 la=0 lb=0: 8330 shell pairs la=1 lb=0: 11508 shell pairs la=1 lb=1: 4062 shell pairs la=2 lb=0: 2860 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.19 MB left = 7453.81 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.528955075579 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.091e-10 Time for diagonalization ... 0.142 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.960e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.311 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327357 Total number of batches ... 5131 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 (C54.en.tmp) **** Finished Guess after 12.2 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8250542425694221 0.00e+00 2.04e-04 4.57e-04 6.89e-03 0.700 1.9 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8254000391152658 -3.46e-04 1.84e-04 3.78e-04 4.86e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.8256475175185187 -2.47e-04 1.35e-04 2.67e-04 3.40e-03 0.700 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -2055.8258208344459490 -1.73e-04 3.19e-04 6.43e-04 2.38e-03 2.1 *** Restarting incremental Fock matrix formation *** 5 -2055.8262255910594831 -4.05e-04 2.55e-05 6.84e-05 4.19e-05 1.2 6 -2055.8262251337209818 4.57e-07 1.74e-05 3.05e-05 1.25e-04 1.1 7 -2055.8262256584293937 -5.25e-07 3.91e-06 1.42e-05 3.45e-06 1.2 8 -2055.8262256590496690 -6.20e-10 1.77e-06 8.47e-06 4.43e-06 1.2 9 -2055.8262256620291737 -2.98e-09 1.47e-06 4.06e-06 1.53e-06 2.3 10 -2055.8262256611615157 8.68e-10 8.83e-07 2.38e-06 4.79e-06 1.5 11 -2055.8262256623202120 -1.16e-09 4.12e-07 1.88e-06 2.64e-07 1.4 12 -2055.8262256622983841 2.18e-11 2.26e-07 1.11e-06 5.03e-07 1.4 13 -2055.8262256623429494 -4.46e-11 1.52e-07 6.27e-07 9.16e-08 1.5 14 -2055.8262256623365829 6.37e-12 8.69e-08 3.79e-07 1.71e-07 1.5 15 -2055.8262256623365829 0.00e+00 6.86e-08 2.03e-07 2.35e-08 1.6 ***Energy convergence achieved*** 16 -2055.8262256623402209 -3.64e-12 3.36e-08 1.30e-07 5.57e-08 1.7 17 -2055.8262256623474968 -7.28e-12 4.92e-08 7.97e-08 1.21e-08 1.7 18 -2055.8262256623420399 5.46e-12 2.27e-08 4.56e-08 1.64e-08 1.8 19 -2055.8262256623420399 0.00e+00 1.57e-08 4.07e-08 4.27e-09 2.1 ***Energy convergence achieved*** 20 -2055.8262256623447684 -2.73e-12 1.24e-08 1.95e-08 8.92e-09 2.7 21 -2055.8262256623556823 -1.09e-11 1.30e-08 3.00e-08 2.04e-09 1.9 22 -2055.8262256623393114 1.64e-11 5.66e-09 1.09e-08 1.70e-09 2.0 23 -2055.8262256623493158 -1.00e-11 4.09e-09 8.07e-09 1.25e-09 2.1 24 -2055.8262256623502253 -9.09e-13 3.24e-09 5.76e-09 1.23e-09 2.3 *** Restarting incremental Fock matrix formation *** 25 -2055.8262256623293069 2.09e-11 1.21e-09 2.67e-09 1.05e-09 2.4 26 -2055.8262256623438589 -1.46e-11 1.05e-09 2.04e-09 1.00e-09 2.2 ***Orbital Rotation convergence achieved*** 27 -2055.8262256623311259 1.27e-11 0.00e+00 0.00e+00 9.98e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 28 -2055.8262256623311259 0.00e+00 0.00e+00 0.00e+00 9.98e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 28 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82622566233113 Eh -55941.87563 eV Components: Nuclear Repulsion : 3316.52895507557878 Eh 90247.34095 eV Electronic Energy : -5372.35518073790990 Eh -146189.21658 eV One Electron Energy: -9351.31917864932075 Eh -254462.33147 eV Two Electron Energy: 3978.96399791141130 Eh 108273.11488 eV Virial components: Potential Energy : -4103.15481543575333 Eh -111652.51883 eV Kinetic Energy : 2047.32858977342175 Eh 55710.64320 eV Virial Ratio : 2.00415059699325 DFT components: N(Alpha) : 161.999999557526 electrons N(Beta) : 161.999999557526 electrons N(Total) : 323.999999115052 electrons E(X) : -280.286226499826 Eh E(C) : -10.570879886176 Eh E(XC) : -290.857106386002 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.3830e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9829e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 0 sec Finished LeanSCF after 61.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020640231 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811565 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.844054329059 ------------------------- -------------------- ************************************************************ * 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 : -0.000000557 0.000021648 0.000000021 2 C : 0.000006729 0.000020766 0.000000017 3 C : 0.000013577 0.000017508 0.000000007 4 C : 0.000018853 0.000011901 -0.000000014 5 C : 0.000021944 0.000004740 -0.000000022 6 C : 0.000022276 -0.000003175 -0.000000020 7 C : 0.000018514 -0.000012821 -0.000000009 8 C : 0.000013030 -0.000018693 0.000000010 9 C : 0.000000490 -0.000022071 0.000000021 10 C : -0.000006868 -0.000020669 0.000000018 11 C : -0.000013322 -0.000017109 0.000000008 12 C : -0.000018533 -0.000011831 -0.000000013 13 C : -0.000022053 -0.000004924 -0.000000022 14 C : -0.000022736 0.000003227 -0.000000022 15 C : -0.000018474 0.000012933 -0.000000009 16 C : -0.000012899 0.000018657 0.000000012 17 C : -0.000008013 0.000020785 0.000000019 18 C : 0.000001879 0.000021576 0.000000020 19 C : -0.000005514 0.000021380 0.000000021 20 C : -0.000016890 0.000015037 -0.000000003 21 C : -0.000022039 0.000005874 -0.000000020 22 C : -0.000022747 -0.000002291 -0.000000023 23 C : -0.000020026 -0.000009742 -0.000000017 24 C : -0.000015201 -0.000015520 0.000000000 25 C : -0.000009170 -0.000019739 0.000000016 26 C : -0.000002032 -0.000021859 0.000000020 27 C : 0.000005627 -0.000021709 0.000000020 28 C : 0.000010707 -0.000020106 0.000000015 29 C : 0.000017000 -0.000014995 -0.000000003 30 C : 0.000021643 -0.000005721 -0.000000018 31 C : 0.000022467 0.000002136 -0.000000022 32 C : 0.000020254 0.000009692 -0.000000018 33 C : 0.000015524 0.000015830 -0.000000000 34 C : 0.000009167 0.000020062 0.000000015 35 C : 0.000011436 0.000018924 0.000000012 36 C : 0.000004312 0.000021343 0.000000019 37 C : -0.000003017 0.000021607 0.000000022 38 C : -0.000010555 0.000019987 0.000000016 39 C : -0.000015129 0.000017084 0.000000006 40 C : -0.000019629 0.000010575 -0.000000014 41 C : -0.000020969 0.000008321 -0.000000017 42 C : -0.000023016 0.000000461 -0.000000023 43 C : -0.000021162 -0.000007414 -0.000000020 44 C : -0.000017017 -0.000013836 -0.000000006 45 C : -0.000011336 -0.000018575 0.000000013 46 C : -0.000004486 -0.000021403 0.000000019 47 C : 0.000003048 -0.000022021 0.000000021 48 C : 0.000008163 -0.000020997 0.000000018 49 C : 0.000015244 -0.000017069 0.000000005 50 C : 0.000019579 -0.000010422 -0.000000013 51 C : 0.000020727 -0.000008128 -0.000000016 52 C : 0.000022591 -0.000000528 -0.000000022 53 C : 0.000021231 0.000007269 -0.000000020 54 C : 0.000017378 0.000014042 -0.000000007 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 ... 0.0001639331 RMS gradient ... 0.0000128798 MAX gradient ... 0.0000230157 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000227501 -0.000139563 0.000000228 2 C : 0.000067256 -0.000241936 0.000000202 3 C : 0.000005074 -0.000034492 0.000001787 4 C : -0.000666716 0.000621757 -0.000000685 5 C : -0.000134897 -0.000131876 -0.000000090 6 C : -0.000040595 0.000158226 0.000000292 7 C : 0.000355274 0.000069048 -0.000000909 8 C : -0.000365416 -0.000021929 0.000000532 9 C : 0.000236293 0.000052672 0.000000174 10 C : -0.000100934 0.000127899 0.000000243 11 C : 0.000049258 0.000104647 0.000001864 12 C : 0.000671762 -0.000631429 -0.000000565 13 C : 0.000122486 0.000117855 -0.000000244 14 C : 0.000033520 -0.000149123 0.000000230 15 C : -0.000400089 -0.000060034 -0.000000967 16 C : 0.000354053 0.000050286 0.000000558 17 C : 0.000379519 -0.000041034 0.000000604 18 C : 0.000174545 -0.000018656 -0.000000421 19 C : -0.000353262 0.000020874 0.000000325 20 C : 0.000396037 0.000228258 -0.000001359 21 C : -0.000038078 0.000389983 -0.000000138 22 C : -0.000082518 -0.000101658 -0.000000222 23 C : -0.000627680 0.000853167 -0.000000775 24 C : 0.000234912 -0.000063465 -0.000001139 25 C : 0.000188516 -0.000093848 -0.000000344 26 C : -0.000177736 0.000014365 -0.000000208 27 C : 0.000351023 -0.000008150 0.000000303 28 C : 0.000389315 -0.000033957 -0.000000639 29 C : -0.000356362 -0.000265292 -0.000001353 30 C : -0.000006583 -0.000387243 -0.000000016 31 C : 0.000103879 0.000107002 -0.000000269 32 C : 0.000639291 -0.000838182 -0.000000890 33 C : -0.000253588 0.000047731 -0.000000999 34 C : -0.000096985 0.000224180 -0.000000262 35 C : 0.000106244 -0.000028859 0.000000077 36 C : -0.000120712 0.000144670 0.000000164 37 C : 0.000319036 0.000031703 -0.000000005 38 C : -0.000382464 0.000012804 -0.000000676 39 C : -0.000428671 -0.000071192 0.000001897 40 C : 0.000509582 -0.000030374 0.000000298 41 C : -0.000186355 -0.000247172 -0.000000296 42 C : -0.000134199 0.000127376 -0.000000270 43 C : 0.000141828 -0.000448270 0.000000453 44 C : -0.000388363 0.000082353 0.000000369 45 C : -0.000171708 -0.000065738 0.000000197 46 C : 0.000135961 -0.000071470 0.000000143 47 C : -0.000315716 -0.000029003 -0.000000124 48 C : -0.000384881 0.000057246 0.000000561 49 C : 0.000401499 0.000086908 0.000001754 50 C : -0.000425752 -0.000007406 0.000000288 51 C : 0.000158140 0.000285465 -0.000000231 52 C : 0.000091984 -0.000124681 -0.000000313 53 C : -0.000143445 0.000438778 0.000000372 54 C : 0.000394916 -0.000069221 0.000000497 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000001371 -0.0000001493 -0.0001245099 Norm of the Cartesian gradient ... 0.0029709755 RMS gradient ... 0.0002334219 MAX gradient ... 0.0008531670 ------- TIMINGS ------- Total SCF gradient time .... 1.275 sec Densities .... 0.031 sec ( 2.4%) One electron gradient .... 0.077 sec ( 6.0%) RI-J Coulomb gradient .... 0.375 sec ( 29.4%) XC gradient .... 0.676 sec ( 53.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.844054329 Eh Current gradient norm .... 0.002970976 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 .... 0.989643132 Lowest eigenvalues of augmented Hessian: -0.000012985 0.000106003 0.008999902 0.009999789 0.009999998 Length of the computed step .... 0.145051827 The final length of the internal step .... 0.145051827 Converting the step to Cartesian space: Initial RMS(Int)= 0.0109336929 Transforming coordinates: Iter 0: RMS(Cart)= 0.0213542516 RMS(Int)= 0.0109339815 Iter 5: RMS(Cart)= 0.0000006114 RMS(Int)= 0.0000000970 done Storing new coordinates .... done The predicted energy change is .... -0.000006629 Previously predicted energy change .... -0.000010799 Actually observed energy change .... -0.000014497 Ratio of predicted to observed change .... 1.342385056 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000144966 0.0000050000 NO RMS gradient 0.0001505209 0.0001000000 NO MAX gradient 0.0007449847 0.0003000000 NO RMS step 0.0109336929 0.0020000000 NO MAX step 0.0847058753 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0448 Max(Angles) 0.14 Max(Dihed) 0.04 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 10.9799 -0.000011 -0.0034 10.9765 2. B(C 6,C 0) 19.6049 -0.000003 -0.0144 19.5905 3. B(C 6,C 3) 12.0458 0.000041 0.0019 12.0477 4. B(C 13,C 3) 20.6798 0.000021 -0.0073 20.6725 5. B(C 13,C 6) 21.4798 0.000017 -0.0448 21.4350 6. B(C 13,C 0) 14.0780 -0.000014 0.0081 14.0862 7. B(C 17,C 0) 1.2757 0.000079 0.0001 1.2758 8. B(C 18,C 16) 1.2752 -0.000170 0.0000 1.2752 9. B(C 19,C 14) 1.2759 0.000224 -0.0002 1.2757 10. B(C 20,C 13) 1.2759 0.000227 -0.0003 1.2756 11. B(C 21,C 12) 1.2754 0.000081 0.0001 1.2755 12. B(C 22,C 11) 1.2762 0.000745 0.0002 1.2764 13. B(C 23,C 10) 1.2754 -0.000048 -0.0001 1.2753 14. B(C 24,C 6) 14.0920 -0.000041 0.0030 14.0950 15. B(C 24,C 3) 20.9182 0.000000 0.0423 20.9605 16. B(C 24,C 0) 21.2001 -0.000026 0.0413 21.2414 17. B(C 24,C 13) 13.1104 0.000032 -0.0031 13.1073 18. B(C 24,C 9) 1.2754 -0.000076 -0.0000 1.2754 19. B(C 25,C 8) 1.2757 0.000095 0.0001 1.2758 20. B(C 27,C 7) 1.2752 -0.000164 0.0000 1.2752 21. B(C 28,C 6) 1.2759 0.000228 -0.0002 1.2757 22. B(C 29,C 5) 1.2758 0.000168 -0.0002 1.2756 23. B(C 30,C 4) 1.2754 0.000043 0.0001 1.2755 24. B(C 31,C 3) 1.2762 0.000720 0.0002 1.2764 25. B(C 32,C 2) 1.2754 -0.000037 -0.0001 1.2753 26. B(C 33,C 1) 1.2754 -0.000094 -0.0000 1.2754 27. B(C 34,C 33) 1.2756 0.000082 -0.0000 1.2756 28. B(C 34,C 2) 1.2755 -0.000018 0.0001 1.2756 29. B(C 35,C 17) 1.2754 -0.000101 -0.0001 1.2753 30. B(C 35,C 1) 1.2755 0.000048 0.0001 1.2756 31. B(C 36,C 18) 1.2758 0.000168 0.0000 1.2758 32. B(C 36,C 0) 1.2753 -0.000147 -0.0000 1.2752 33. B(C 37,C 16) 1.2758 0.000166 -0.0000 1.2758 34. B(C 37,C 15) 1.2752 -0.000171 0.0000 1.2752 35. B(C 38,C 19) 1.2752 -0.000218 0.0001 1.2753 36. B(C 38,C 15) 1.2759 0.000148 -0.0001 1.2758 37. B(C 39,C 14) 1.2753 -0.000038 0.0002 1.2755 38. B(C 40,C 39) 1.2758 0.000182 -0.0002 1.2756 39. B(C 40,C 20) 1.2753 -0.000135 0.0003 1.2756 40. B(C 41,C 21) 1.2759 0.000166 -0.0002 1.2757 41. B(C 41,C 13) 1.2754 0.000046 0.0002 1.2756 42. B(C 42,C 22) 1.2752 -0.000304 -0.0001 1.2751 43. B(C 42,C 12) 1.2758 0.000172 -0.0000 1.2758 44. B(C 43,C 23) 1.2758 0.000158 0.0001 1.2759 45. B(C 43,C 11) 1.2752 -0.000150 -0.0001 1.2752 46. B(C 44,C 24) 1.2756 0.000078 -0.0000 1.2756 47. B(C 44,C 10) 1.2755 -0.000030 0.0001 1.2756 48. B(C 45,C 25) 1.2754 -0.000086 -0.0001 1.2753 49. B(C 45,C 9) 1.2756 0.000062 0.0001 1.2756 50. B(C 46,C 26) 1.2758 0.000171 0.0000 1.2758 51. B(C 46,C 8) 1.2753 -0.000142 -0.0000 1.2752 52. B(C 47,C 27) 1.2758 0.000168 -0.0000 1.2758 53. B(C 47,C 26) 1.2752 -0.000166 0.0000 1.2752 54. B(C 48,C 28) 1.2752 -0.000213 0.0001 1.2753 55. B(C 48,C 7) 1.2758 0.000147 -0.0001 1.2758 56. B(C 49,C 6) 1.2753 -0.000077 0.0002 1.2755 57. B(C 50,C 49) 1.2758 0.000135 -0.0002 1.2756 58. B(C 50,C 29) 1.2752 -0.000203 0.0004 1.2756 59. B(C 51,C 30) 1.2758 0.000132 -0.0002 1.2757 60. B(C 51,C 5) 1.2754 0.000013 0.0002 1.2756 61. B(C 52,C 31) 1.2752 -0.000320 -0.0000 1.2751 62. B(C 52,C 4) 1.2758 0.000147 -0.0000 1.2758 63. B(C 53,C 32) 1.2758 0.000174 0.0001 1.2759 64. B(C 53,C 3) 1.2752 -0.000126 -0.0000 1.2752 65. A(C 17,C 0,C 36) 173.62 0.000170 -0.11 173.51 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000001 0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.63 0.000146 -0.09 173.54 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000000 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.38 0.000060 -0.05 173.32 70. L(C 31,C 3,C 53,C 52, 1) 173.53 0.000248 -0.09 173.44 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000001 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000001 0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.41 0.000096 -0.06 173.35 74. A(C 29,C 5,C 51) 173.30 -0.000049 -0.00 173.30 75. A(C 28,C 6,C 49) 173.08 -0.000057 0.10 173.17 76. A(C 27,C 7,C 48) 173.33 -0.000018 0.07 173.40 77. A(C 25,C 8,C 46) 173.42 0.000125 -0.08 173.34 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000001 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.55 0.000071 -0.09 173.46 80. L(C 23,C 10,C 44,C 24, 1) 173.60 0.000118 -0.10 173.50 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000001 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000001 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.62 0.000160 -0.09 173.53 84. L(C 21,C 12,C 42,C 41, 1) 173.36 0.000070 -0.03 173.33 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000001 0.00 180.00 86. A(C 20,C 13,C 41) 173.15 -0.000004 0.05 173.20 87. A(C 19,C 14,C 39) 173.05 0.000005 0.05 173.09 88. A(C 37,C 15,C 38) 173.34 -0.000107 0.06 173.40 89. L(C 18,C 16,C 37,C 36, 1) 173.47 0.000038 -0.03 173.44 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000001 0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000001 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.55 0.000069 -0.03 173.52 93. A(C 16,C 18,C 36) 173.32 -0.000082 0.02 173.34 94. A(C 14,C 19,C 38) 173.37 0.000011 0.01 173.38 95. A(C 13,C 20,C 40) 173.10 -0.000051 0.07 173.18 96. A(C 12,C 21,C 41) 173.12 -0.000179 0.06 173.18 97. A(C 11,C 22,C 42) 173.22 -0.000152 0.02 173.23 98. A(C 10,C 23,C 43) 173.61 0.000133 -0.07 173.53 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000002 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 173.49 -0.000090 -0.04 173.45 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000001 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.44 0.000070 -0.03 173.42 103. A(C 46,C 26,C 47) 173.22 -0.000019 0.03 173.25 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000002 -0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.02 -0.000205 0.09 173.11 106. A(C 6,C 28,C 48) 173.31 -0.000061 0.06 173.36 107. A(C 5,C 29,C 50) 173.26 -0.000051 0.03 173.30 108. A(C 4,C 30,C 51) 173.19 -0.000188 0.03 173.22 109. A(C 3,C 31,C 52) 173.14 -0.000122 0.01 173.15 110. A(C 2,C 32,C 53) 173.50 0.000156 -0.05 173.45 111. L(C 1,C 33,C 34,C 2, 1) 173.27 -0.000169 0.02 173.30 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000002 -0.00 180.00 113. A(C 2,C 34,C 33) 173.38 -0.000087 0.01 173.39 114. A(C 1,C 35,C 17) 173.40 -0.000039 -0.01 173.39 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000001 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.50 0.000061 -0.02 173.49 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000002 -0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.09 -0.000264 0.08 173.16 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000000 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 172.97 -0.000331 0.10 173.07 121. A(C 14,C 39,C 40) 173.72 0.000681 -0.14 173.58 122. A(C 20,C 40,C 39) 173.20 0.000220 -0.00 173.20 123. A(C 13,C 41,C 21) 173.01 -0.000241 0.13 173.14 124. A(C 12,C 42,C 22) 173.30 -0.000067 0.03 173.33 125. A(C 11,C 43,C 23) 173.27 -0.000154 0.02 173.29 126. A(C 10,C 44,C 24) 173.40 -0.000159 -0.01 173.38 127. A(C 9,C 45,C 25) 173.44 0.000018 -0.03 173.40 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000001 -0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.37 0.000073 -0.00 173.37 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000001 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.41 0.000121 -0.03 173.38 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000000 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 172.97 -0.000288 0.12 173.10 134. A(C 6,C 49,C 50) 173.68 0.000512 -0.09 173.58 135. A(C 29,C 50,C 49) 173.32 0.000174 -0.01 173.31 136. A(C 5,C 51,C 30) 173.17 -0.000222 0.07 173.25 137. A(C 4,C 52,C 31) 173.30 -0.000032 0.02 173.32 138. A(C 3,C 53,C 32) 173.13 -0.000113 0.03 173.17 139. D(C 18,C 16,C 15,C 38) 0.01 0.000003 -0.00 0.01 140. D(C 16,C 18,C 0,C 17) 0.00 0.000001 0.04 0.04 141. D(C 14,C 19,C 15,C 37) 0.03 0.000010 -0.04 -0.01 142. D(C 38,C 19,C 14,C 39) 0.00 0.000006 -0.01 -0.00 143. D(C 40,C 20,C 13,C 41) 0.00 0.000002 -0.00 -0.00 144. D(C 47,C 26,C 8,C 25) 0.00 0.000001 0.03 0.03 145. D(C 7,C 27,C 26,C 46) 0.01 0.000003 -0.00 0.01 146. D(C 6,C 28,C 7,C 27) 0.03 0.000009 -0.04 -0.01 147. D(C 48,C 28,C 6,C 49) 0.00 0.000006 -0.00 -0.00 148. D(C 50,C 29,C 5,C 51) 0.00 0.000002 -0.01 -0.00 149. D(C 33,C 34,C 32,C 53) -0.02 -0.000009 0.02 0.00 150. D(C 2,C 34,C 1,C 35) -0.01 -0.000003 0.02 0.01 151. D(C 17,C 35,C 33,C 34) -0.01 -0.000003 0.01 0.01 152. D(C 1,C 35,C 0,C 36) -0.00 -0.000001 0.04 0.04 153. D(C 15,C 37,C 18,C 36) 0.01 0.000003 -0.00 0.01 154. D(C 40,C 39,C 14,C 19) 0.01 0.000005 -0.01 -0.00 155. D(C 20,C 40,C 39,C 14) 0.01 0.000004 -0.01 -0.00 156. D(C 39,C 40,C 20,C 13) 0.00 0.000003 -0.00 -0.00 157. D(C 13,C 41,C 21,C 12) 0.00 -0.000000 -0.01 -0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000001 -0.01 -0.01 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000004 -0.00 -0.00 160. D(C 22,C 42,C 21,C 41) -0.00 -0.000004 -0.03 -0.04 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000006 0.00 -0.00 162. D(C 23,C 43,C 22,C 42) -0.02 -0.000008 0.00 -0.02 163. D(C 24,C 44,C 23,C 43) -0.02 -0.000008 0.02 -0.00 164. D(C 10,C 44,C 9,C 45) -0.01 -0.000003 0.02 0.01 165. D(C 25,C 45,C 24,C 44) -0.01 -0.000002 0.01 0.01 166. D(C 9,C 45,C 8,C 46) -0.00 -0.000001 0.04 0.04 167. D(C 26,C 47,C 7,C 48) 0.01 0.000003 -0.00 0.01 168. D(C 50,C 49,C 6,C 28) 0.00 0.000005 -0.01 -0.00 169. D(C 49,C 50,C 29,C 5) 0.00 0.000003 -0.00 -0.00 170. D(C 29,C 50,C 49,C 6) 0.00 0.000004 -0.01 -0.00 171. D(C 5,C 51,C 30,C 4) 0.00 0.000000 -0.01 -0.00 172. D(C 30,C 51,C 5,C 29) 0.00 0.000001 -0.01 -0.01 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000003 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) -0.00 -0.000003 -0.03 -0.04 175. D(C 3,C 53,C 32,C 2) -0.00 -0.000006 0.00 -0.00 176. D(C 32,C 53,C 31,C 52) -0.02 -0.000008 0.00 -0.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.269 %) Internal coordinates : 0.000 s ( 0.627 %) B/P matrices and projection : 0.005 s (48.599 %) Hessian update/contruction : 0.001 s ( 5.838 %) Making the step : 0.003 s (24.237 %) Converting the step to Cartesian: 0.000 s ( 4.226 %) Storing new data : 0.000 s ( 0.349 %) Checking convergence : 0.000 s ( 0.904 %) Final printing : 0.002 s (14.943 %) Total time : 0.011 s Time for energy+gradient : 123.895 s Time for complete geometry iter : 137.050 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.368269 10.912633 0.000332 C 3.403338 10.372705 0.003242 C 6.771670 8.593486 0.004390 C 9.329817 5.771441 0.003381 C 10.762965 2.241787 0.000783 C 10.891570 -1.565049 -0.001899 C 9.036589 -6.272708 -0.003941 C 6.348501 -8.971315 -0.003750 C 0.372639 -10.934585 0.000368 C -3.395943 -10.375516 0.003241 C -6.755260 -8.578525 0.004348 C -9.315106 -5.757303 0.003356 C -10.766064 -2.234638 0.000803 C -10.911511 1.571265 -0.001848 C -9.050373 6.275375 -0.003918 C -6.350446 8.962154 -0.003788 C -4.102260 10.158222 -0.002653 C 0.906985 10.876437 0.001466 C -2.889681 10.552963 -0.001811 C -8.257659 7.274897 -0.004064 C -10.658067 2.821433 -0.002559 C -10.966029 -0.974871 -0.000141 C -9.936205 -4.642198 0.002645 C -7.714309 -7.737973 0.004246 C -4.582011 -9.906583 0.003843 C -0.902480 -10.893398 0.001492 C 2.893857 -10.574658 -0.001760 C 5.263453 -9.641306 -0.003278 C 8.248337 -7.275730 -0.004065 C 10.636624 -2.814903 -0.002615 C 10.956094 0.980955 -0.000173 C 9.946463 4.653882 0.002653 C 7.731758 7.754117 0.004292 C 4.592687 9.912095 0.003861 C 5.720251 9.315747 0.004245 C 2.169555 10.696706 0.002441 C -1.638898 10.804564 -0.000810 C -5.262341 9.627195 -0.003326 C -7.355324 8.176122 -0.004039 C -9.717022 5.187941 -0.003604 C -10.257863 4.032651 -0.003148 C -11.015052 0.299868 -0.001034 C -10.421127 -3.462899 0.001786 C -8.573000 -6.794279 0.003914 C -5.707004 -9.305366 0.004215 C -2.163963 -10.706338 0.002454 C 1.643357 -10.827668 -0.000765 C 4.105347 -10.176617 -0.002601 C 7.349738 -8.180670 -0.004017 C 9.699967 -5.183279 -0.003646 C 10.237520 -4.026454 -0.003201 C 10.998967 -0.293993 -0.001075 C 10.425011 3.471972 0.001778 C 8.590204 6.810210 0.003956 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.695927 20.621887 0.000627 1 C 6.0000 0 12.011 6.431377 19.601572 0.006126 2 C 6.0000 0 12.011 12.796601 16.239336 0.008297 3 C 6.0000 0 12.011 17.630799 10.906443 0.006389 4 C 6.0000 0 12.011 20.339057 4.236363 0.001479 5 C 6.0000 0 12.011 20.582084 -2.957513 -0.003590 6 C 6.0000 0 12.011 17.076678 -11.853700 -0.007448 7 C 6.0000 0 12.011 11.996929 -16.953329 -0.007087 8 C 6.0000 0 12.011 0.704186 -20.663372 0.000695 9 C 6.0000 0 12.011 -6.417403 -19.606884 0.006124 10 C 6.0000 0 12.011 -12.765592 -16.211062 0.008217 11 C 6.0000 0 12.011 -17.602999 -10.879725 0.006342 12 C 6.0000 0 12.011 -20.344912 -4.222854 0.001518 13 C 6.0000 0 12.011 -20.619767 2.969261 -0.003493 14 C 6.0000 0 12.011 -17.102726 11.858740 -0.007405 15 C 6.0000 0 12.011 -12.000603 16.936017 -0.007159 16 C 6.0000 0 12.011 -7.752148 19.196257 -0.005013 17 C 6.0000 0 12.011 1.713953 20.553488 0.002771 18 C 6.0000 0 12.011 -5.460705 19.942210 -0.003422 19 C 6.0000 0 12.011 -15.604715 13.747563 -0.007679 20 C 6.0000 0 12.011 -20.140827 5.331735 -0.004835 21 C 6.0000 0 12.011 -20.722791 -1.842239 -0.000267 22 C 6.0000 0 12.011 -18.776705 -8.772483 0.004999 23 C 6.0000 0 12.011 -14.577931 -14.622649 0.008023 24 C 6.0000 0 12.011 -8.658746 -18.720729 0.007262 25 C 6.0000 0 12.011 -1.705440 -20.585539 0.002820 26 C 6.0000 0 12.011 5.468597 -19.983207 -0.003326 27 C 6.0000 0 12.011 9.946485 -18.219428 -0.006195 28 C 6.0000 0 12.011 15.587098 -13.749138 -0.007681 29 C 6.0000 0 12.011 20.100307 -5.319395 -0.004941 30 C 6.0000 0 12.011 20.704018 1.853736 -0.000327 31 C 6.0000 0 12.011 18.796092 8.794563 0.005014 32 C 6.0000 0 12.011 14.610905 14.653158 0.008111 33 C 6.0000 0 12.011 8.678921 18.731145 0.007296 34 C 6.0000 0 12.011 10.809708 17.604210 0.008022 35 C 6.0000 0 12.011 4.099866 20.213844 0.004613 36 C 6.0000 0 12.011 -3.097068 20.417667 -0.001531 37 C 6.0000 0 12.011 -9.944384 18.192763 -0.006285 38 C 6.0000 0 12.011 -13.899548 15.450632 -0.007633 39 C 6.0000 0 12.011 -18.362511 9.803788 -0.006810 40 C 6.0000 0 12.011 -19.384552 7.620605 -0.005948 41 C 6.0000 0 12.011 -20.815431 0.566668 -0.001953 42 C 6.0000 0 12.011 -19.693077 -6.543931 0.003375 43 C 6.0000 0 12.011 -16.200621 -12.839327 0.007397 44 C 6.0000 0 12.011 -10.784674 -17.584594 0.007965 45 C 6.0000 0 12.011 -4.089297 -20.232047 0.004637 46 C 6.0000 0 12.011 3.105495 -20.461327 -0.001445 47 C 6.0000 0 12.011 7.757981 -19.231018 -0.004915 48 C 6.0000 0 12.011 13.888992 -15.459225 -0.007591 49 C 6.0000 0 12.011 18.330281 -9.794977 -0.006891 50 C 6.0000 0 12.011 19.346108 -7.608896 -0.006049 51 C 6.0000 0 12.011 20.785035 -0.555567 -0.002032 52 C 6.0000 0 12.011 19.700416 6.561077 0.003360 53 C 6.0000 0 12.011 16.233133 12.869431 0.007475 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.810058742223 0.00000000 0.00000000 C 2 1 0 3.809367261537 160.30296447 0.00000000 C 3 2 1 3.808944274035 160.03576059 0.00000000 C 4 3 2 3.809512140832 159.90676265 0.00000000 C 5 4 3 3.809007797553 159.83619253 359.94800513 C 6 5 4 5.059942047151 156.55897965 359.96856843 C 7 6 5 3.808975897622 156.61804535 0.00000000 C 8 7 6 6.290101127342 153.07515798 0.00000000 C 9 8 7 3.809826923119 153.37464443 0.04591471 C 10 9 8 3.809749323484 160.29471305 0.07371158 C 11 10 9 3.809475760968 160.36266943 0.00000000 C 12 11 10 3.809783581985 160.16722943 0.00000000 C 13 12 11 3.808682436544 159.80218078 359.94870460 C 14 13 12 5.058901388669 156.22566816 359.97038529 C 15 14 13 3.808987992323 156.44592114 0.00000000 C 16 15 14 2.546549993729 163.15345277 0.00000000 C 1 2 3 1.275767656526 6.52109558 180.00510746 C 17 16 15 1.275213869609 170.01841863 0.00000000 C 15 14 13 1.275711304743 163.16811115 0.00000000 C 14 13 12 1.275598797616 166.35129684 359.97372166 C 13 12 11 1.275539230416 166.63302843 359.95944197 C 12 11 10 1.276409704549 166.89808612 0.00000000 C 11 10 9 1.275265219379 166.91079534 0.00000000 C 10 9 8 1.275403699760 166.86603464 0.06862768 C 9 8 7 1.275784724145 159.96286769 0.02294838 C 9 8 7 2.546780509107 10.06246269 180.00490900 C 8 7 6 1.275231980706 166.58241304 0.00000000 C 7 6 5 1.275693766041 163.34319835 0.00000000 C 6 5 4 1.275591065964 166.53610986 359.97293112 C 5 4 3 1.275537766979 166.60997581 359.95860734 C 4 3 2 1.276397880459 166.69712635 0.00000000 C 3 2 1 1.275268489537 166.68187759 0.00000000 C 2 1 18 1.275426610765 166.97651180 179.99987327 C 34 2 18 1.275551909065 173.29678625 0.00000000 C 18 1 19 1.275299437858 173.52394371 0.07253301 C 1 2 3 1.275217324592 166.99176570 0.03249568 C 16 15 14 1.275245491229 166.57278034 0.00000000 C 20 15 14 1.275310083668 173.38237674 0.00000000 C 15 14 13 1.275513301255 9.92454576 179.99370026 C 40 15 20 1.275619511512 173.57598776 0.00000000 C 14 13 12 1.275607120985 6.84438452 179.97747353 C 23 12 24 1.275106701082 173.23502367 0.00000000 C 12 11 10 1.275163977451 6.62995986 179.99732890 C 25 10 26 1.275566771708 173.45136580 0.00000000 C 26 9 8 1.275277069157 173.41538059 0.08978591 C 9 8 7 1.275208578417 13.37758335 180.00531662 C 27 9 47 1.275203861483 169.93641424 180.00003136 C 29 7 6 1.275302070191 173.36436689 0.00000000 C 7 6 5 1.275510349059 9.83204074 179.99225117 C 30 6 31 1.275594825844 173.29631000 0.00000000 C 6 5 4 1.275584755099 6.76455140 179.97764136 C 32 4 33 1.275115468360 173.15367401 0.00000000 C 4 3 2 1.275173412677 6.74069207 179.99924039 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.199967576955 0.00000000 0.00000000 C 2 1 0 7.198660867831 160.30296447 0.00000000 C 3 2 1 7.197861537294 160.03576059 0.00000000 C 4 3 2 7.198934650020 159.90676265 0.00000000 C 5 4 3 7.197981579346 159.83619253 359.94800513 C 6 5 4 9.561904722628 156.55897965 359.96856843 C 7 6 5 7.197921297213 156.61804535 0.00000000 C 8 7 6 11.886568485345 153.07515798 0.00000000 C 9 8 7 7.199529502335 153.37464443 0.04591471 C 10 9 8 7.199382860277 160.29471305 0.07371158 C 11 10 9 7.198865902040 160.36266943 0.00000000 C 12 11 10 7.199447599462 160.16722943 0.00000000 C 13 12 11 7.197366736145 159.80218078 359.94870460 C 14 13 12 9.559938163098 156.22566816 359.97038529 C 15 14 13 7.197944152886 156.44592114 0.00000000 C 16 15 14 4.812282074487 163.15345277 0.00000000 C 1 2 3 2.410851481349 6.52109558 180.00510746 C 17 16 15 2.409804975740 170.01841863 0.00000000 C 15 14 13 2.410744991912 163.16811115 0.00000000 C 14 13 12 2.410532384254 166.35129684 359.97372166 C 13 12 11 2.410419818559 166.63302843 359.95944197 C 12 11 10 2.412064776278 166.89808612 0.00000000 C 11 10 9 2.409902012740 166.91079534 0.00000000 C 10 9 8 2.410163702736 166.86603464 0.06862768 C 9 8 7 2.410883734475 159.96286769 0.02294838 C 9 8 7 4.812717685421 10.06246269 180.00490900 C 8 7 6 2.409839200751 166.58241304 0.00000000 C 7 6 5 2.410711848569 163.34319835 0.00000000 C 6 5 4 2.410517773549 166.53610986 359.97293112 C 5 4 3 2.410417053065 166.60997581 359.95860734 C 4 3 2 2.412042431984 166.69712635 0.00000000 C 3 2 1 2.409908192444 166.68187759 0.00000000 C 2 1 18 2.410206998261 166.97651180 179.99987327 C 34 2 18 2.410443777734 173.29678625 0.00000000 C 18 1 19 2.409966676294 173.52394371 0.07253301 C 1 2 3 2.409811504711 166.99176570 0.03249568 C 16 15 14 2.409864731941 166.57278034 0.00000000 C 20 15 14 2.409986793961 173.38237674 0.00000000 C 15 14 13 2.410370819545 9.92454576 179.99370026 C 40 15 20 2.410571527843 173.57598776 0.00000000 C 14 13 12 2.410548113142 6.84438452 179.97747353 C 23 12 24 2.409602456573 173.23502367 0.00000000 C 12 11 10 2.409710693223 6.62995986 179.99732890 C 25 10 26 2.410471864058 173.45136580 0.00000000 C 26 9 8 2.409924405577 173.41538059 0.08978591 C 9 8 7 2.409794976836 13.37758335 180.00531662 C 27 9 47 2.409786063122 169.93641424 180.00003136 C 29 7 6 2.409971650685 173.36436689 0.00000000 C 7 6 5 2.410365240703 9.83204074 179.99225117 C 30 6 31 2.410524878692 173.29631000 0.00000000 C 6 5 4 2.410505847743 6.76455140 179.97764136 C 32 4 33 2.409619024328 173.15367401 0.00000000 C 4 3 2 2.409728523218 6.74069207 179.99924039 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29122 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71658 la=0 lb=0: 8316 shell pairs la=1 lb=0: 11506 shell pairs la=1 lb=1: 4062 shell pairs la=2 lb=0: 2862 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.18 MB left = 7453.82 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.487188613747 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.193e-10 Time for diagonalization ... 0.144 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.960e-06 Time for construction of square roots ... 0.156 sec Total time needed ... 0.316 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327345 Total number of batches ... 5131 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 (C54.en.tmp) **** Finished Guess after 12.4 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8254388369277876 0.00e+00 1.74e-04 3.84e-04 5.80e-03 0.700 1.8 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8256739103971995 -2.35e-04 1.56e-04 3.10e-04 4.09e-03 0.700 2.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -2055.8258421773452937 -1.68e-04 3.78e-04 7.83e-04 2.86e-03 1.9 *** Restarting incremental Fock matrix formation *** 4 -2055.8262351759931335 -3.93e-04 3.87e-05 1.46e-04 4.78e-05 1.6 5 -2055.8262344292634225 7.47e-07 2.48e-05 6.80e-05 1.35e-04 1.1 6 -2055.8262353060226815 -8.77e-07 7.50e-06 3.42e-05 7.31e-06 1.3 7 -2055.8262352916763120 1.43e-08 5.14e-06 2.58e-05 1.29e-05 2.0 8 -2055.8262353138616163 -2.22e-08 3.35e-06 1.38e-05 3.76e-06 1.3 9 -2055.8262353103255009 3.54e-09 2.18e-06 9.61e-06 5.63e-06 1.6 10 -2055.8262353157433608 -5.42e-09 1.24e-06 5.21e-06 1.00e-06 1.4 11 -2055.8262353150566923 6.87e-10 8.48e-07 3.07e-06 2.67e-06 1.5 12 -2055.8262353159134364 -8.57e-10 5.38e-07 2.22e-06 4.44e-07 1.7 13 -2055.8262353157979305 1.16e-10 3.86e-07 1.57e-06 8.48e-07 3.3 14 -2055.8262353159443592 -1.46e-10 2.04e-07 9.59e-07 1.38e-07 1.6 15 -2055.8262353159279883 1.64e-11 1.34e-07 6.67e-07 2.96e-07 1.7 16 -2055.8262353159498161 -2.18e-11 6.41e-08 1.70e-07 2.86e-08 1.8 17 -2055.8262353159525446 -2.73e-12 3.49e-08 1.27e-07 8.42e-08 1.8 18 -2055.8262353159534541 -9.09e-13 4.07e-08 7.58e-08 1.12e-08 1.8 19 -2055.8262353159516351 1.82e-12 2.09e-08 4.78e-08 1.98e-08 1.9 20 -2055.8262353159461782 5.46e-12 1.25e-08 2.94e-08 5.74e-09 2.0 21 -2055.8262353159461782 0.00e+00 1.83e-08 3.62e-08 5.31e-09 2.0 ***Energy convergence achieved*** 22 -2055.8262353159525446 -6.37e-12 1.20e-08 3.81e-08 4.49e-09 2.1 23 -2055.8262353159425402 1.00e-11 6.71e-09 1.04e-08 1.59e-09 2.1 *** Restarting incremental Fock matrix formation *** 24 -2055.8262353159698250 -2.73e-11 1.37e-09 2.92e-09 1.10e-09 2.3 25 -2055.8262353159652776 4.55e-12 0.00e+00 0.00e+00 1.00e-09 1.6 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 26 -2055.8262353159652776 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82623531596528 Eh -55941.87589 eV Components: Nuclear Repulsion : 3316.48718861374709 Eh 90246.20443 eV Electronic Energy : -5372.31342392971237 Eh -146188.08032 eV One Electron Energy: -9351.23563125131113 Eh -254460.05803 eV Two Electron Energy: 3978.92220732159876 Eh 108271.97770 eV Virial components: Potential Energy : -4103.15322085023763 Eh -111652.47544 eV Kinetic Energy : 2047.32698553427190 Eh 55710.59955 eV Virial Ratio : 2.00415138853820 DFT components: N(Alpha) : 161.999999563055 electrons N(Beta) : 161.999999563055 electrons N(Total) : 323.999999126111 electrons E(X) : -280.285896944902 Eh E(C) : -10.570866297105 Eh E(XC) : -290.856763242007 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.8647e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9987e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 0 min 58 sec Finished LeanSCF after 58.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020640046 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811559 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.844063803795 ------------------------- -------------------- ************************************************************ * 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 : -0.000000618 0.000021805 0.000000001 2 C : 0.000006759 0.000020878 0.000000030 3 C : 0.000013643 0.000017568 0.000000037 4 C : 0.000018958 0.000011914 0.000000027 5 C : 0.000021976 0.000004683 0.000000001 6 C : 0.000022213 -0.000003200 -0.000000016 7 C : 0.000018381 -0.000012770 -0.000000026 8 C : 0.000012935 -0.000018460 -0.000000031 9 C : 0.000000577 -0.000022199 0.000000002 10 C : -0.000006899 -0.000020854 0.000000030 11 C : -0.000013465 -0.000017243 0.000000036 12 C : -0.000018665 -0.000011816 0.000000026 13 C : -0.000021988 -0.000004817 0.000000001 14 C : -0.000022545 0.000003203 -0.000000015 15 C : -0.000018458 0.000012928 -0.000000026 16 C : -0.000012825 0.000018477 -0.000000032 17 C : -0.000008079 0.000020708 -0.000000027 18 C : 0.000001854 0.000021722 0.000000015 19 C : -0.000005604 0.000021371 -0.000000022 20 C : -0.000016814 0.000014979 -0.000000028 21 C : -0.000021929 0.000005825 -0.000000018 22 C : -0.000022573 -0.000002205 -0.000000006 23 C : -0.000020086 -0.000009668 0.000000020 24 C : -0.000015357 -0.000015613 0.000000034 25 C : -0.000009229 -0.000019899 0.000000034 26 C : -0.000001978 -0.000022011 0.000000016 27 C : 0.000005727 -0.000021666 -0.000000021 28 C : 0.000010693 -0.000019900 -0.000000030 29 C : 0.000016827 -0.000014864 -0.000000028 30 C : 0.000021601 -0.000005740 -0.000000019 31 C : 0.000022427 0.000002075 -0.000000006 32 C : 0.000020322 0.000009665 0.000000020 33 C : 0.000015604 0.000015884 0.000000036 34 C : 0.000009189 0.000020117 0.000000034 35 C : 0.000011475 0.000018970 0.000000036 36 C : 0.000004321 0.000021466 0.000000024 37 C : -0.000003102 0.000021687 -0.000000013 38 C : -0.000010546 0.000019822 -0.000000031 39 C : -0.000015013 0.000016935 -0.000000031 40 C : -0.000019701 0.000010610 -0.000000023 41 C : -0.000020973 0.000008305 -0.000000020 42 C : -0.000022777 0.000000495 -0.000000012 43 C : -0.000021156 -0.000007307 0.000000012 44 C : -0.000017151 -0.000013858 0.000000031 45 C : -0.000011433 -0.000018710 0.000000036 46 C : -0.000004476 -0.000021572 0.000000024 47 C : 0.000003152 -0.000022064 -0.000000012 48 C : 0.000008234 -0.000020889 -0.000000026 49 C : 0.000015072 -0.000016852 -0.000000031 50 C : 0.000019556 -0.000010457 -0.000000024 51 C : 0.000020712 -0.000008161 -0.000000022 52 C : 0.000022504 -0.000000574 -0.000000012 53 C : 0.000021277 0.000007218 0.000000012 54 C : 0.000017452 0.000014060 0.000000033 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 ... 0.0001639188 RMS gradient ... 0.0000128787 MAX gradient ... 0.0000227770 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000396570 -0.000061583 -0.000000059 2 C : 0.000190763 -0.000201719 -0.000000925 3 C : 0.000228982 -0.000155747 -0.000000069 4 C : -0.000709966 0.000883430 -0.000000935 5 C : -0.000069852 -0.000049756 -0.000003097 6 C : -0.000053676 -0.000180494 -0.000000875 7 C : 0.000127154 -0.000123244 -0.000000090 8 C : -0.000375131 -0.000041047 -0.000000057 9 C : 0.000406973 -0.000008735 -0.000000232 10 C : -0.000227076 0.000112436 -0.000000749 11 C : -0.000175627 0.000215885 -0.000000055 12 C : 0.000726040 -0.000893014 -0.000000739 13 C : 0.000058328 0.000057651 -0.000003167 14 C : 0.000050356 0.000192073 -0.000000889 15 C : -0.000179469 0.000139180 -0.000000140 16 C : 0.000368475 0.000057842 -0.000000124 17 C : 0.000402858 0.000041985 0.000000944 18 C : 0.000378934 -0.000063706 0.000004000 19 C : -0.000427782 -0.000036799 -0.000000483 20 C : 0.000246263 0.000086062 0.000000930 21 C : -0.000133211 -0.000150363 0.000000225 22 C : -0.000090280 0.000101581 -0.000000291 23 C : -0.000723119 0.001125089 0.000000087 24 C : 0.000421867 -0.000276119 0.000000229 25 C : 0.000188799 -0.000073982 0.000000479 26 C : -0.000387462 0.000056183 0.000004147 27 C : 0.000429458 0.000044955 -0.000000452 28 C : 0.000421934 0.000036519 -0.000000616 29 C : -0.000211951 -0.000112511 0.000000840 30 C : 0.000105604 0.000148683 0.000000159 31 C : 0.000108834 -0.000111659 -0.000000376 32 C : 0.000727252 -0.001104474 -0.000000020 33 C : -0.000441700 0.000258415 0.000000363 34 C : -0.000108543 0.000170648 0.000000657 35 C : -0.000011917 0.000000466 0.000000217 36 C : -0.000305264 0.000145078 0.000000263 37 C : 0.000448508 0.000028014 -0.000003841 38 C : -0.000414414 -0.000050320 -0.000000612 39 C : -0.000337822 -0.000049853 -0.000001338 40 C : 0.000249908 -0.000190391 0.000000407 41 C : -0.000022285 0.000180022 -0.000000033 42 C : -0.000066298 -0.000147380 0.000000428 43 C : 0.000204633 -0.000533898 0.000003205 44 C : -0.000424504 0.000239748 0.000000971 45 C : -0.000048233 -0.000076767 0.000000405 46 C : 0.000326175 -0.000082906 0.000000139 47 C : -0.000448874 -0.000021959 -0.000003807 48 C : -0.000408260 -0.000032864 0.000000919 49 C : 0.000317860 0.000064318 -0.000001160 50 C : -0.000195835 0.000164657 0.000000255 51 C : 0.000000843 -0.000155281 -0.000000063 52 C : 0.000039416 0.000143108 0.000000608 53 C : -0.000205967 0.000518198 0.000003172 54 C : 0.000424870 -0.000225655 0.000001240 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000004015 0.0000002164 -0.0000969268 Norm of the Cartesian gradient ... 0.0034143146 RMS gradient ... 0.0002682539 MAX gradient ... 0.0011250892 ------- TIMINGS ------- Total SCF gradient time .... 1.274 sec Densities .... 0.031 sec ( 2.4%) One electron gradient .... 0.076 sec ( 6.0%) RI-J Coulomb gradient .... 0.376 sec ( 29.5%) XC gradient .... 0.677 sec ( 53.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.844063804 Eh Current gradient norm .... 0.003414315 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 .... 0.991844906 Lowest eigenvalues of augmented Hessian: -0.000011003 0.000098638 0.008249363 0.009999789 0.009999994 Length of the computed step .... 0.128498625 The final length of the internal step .... 0.128498625 Converting the step to Cartesian space: Initial RMS(Int)= 0.0096859483 Transforming coordinates: Iter 0: RMS(Cart)= 0.0192477262 RMS(Int)= 0.0096862826 Iter 5: RMS(Cart)= 0.0000006499 RMS(Int)= 0.0000001451 done Storing new coordinates .... done The predicted energy change is .... -0.000005593 Previously predicted energy change .... -0.000006629 Actually observed energy change .... -0.000009475 Ratio of predicted to observed change .... 1.429263283 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000094747 0.0000050000 NO RMS gradient 0.0001525368 0.0001000000 NO MAX gradient 0.0009488520 0.0003000000 NO RMS step 0.0096859483 0.0020000000 NO MAX step 0.0742411004 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0393 Max(Angles) 0.18 Max(Dihed) 0.06 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 10.9766 -0.000007 -0.0027 10.9738 2. B(C 6,C 0) 19.5905 -0.000002 -0.0118 19.5787 3. B(C 6,C 3) 12.0477 0.000040 0.0007 12.0484 4. B(C 13,C 3) 20.6725 0.000023 -0.0075 20.6650 5. B(C 13,C 6) 21.4349 0.000014 -0.0393 21.3956 6. B(C 13,C 0) 14.0862 -0.000013 0.0074 14.0936 7. B(C 17,C 0) 1.2758 0.000172 -0.0000 1.2757 8. B(C 18,C 16) 1.2752 -0.000199 0.0001 1.2754 9. B(C 19,C 14) 1.2757 0.000081 -0.0002 1.2755 10. B(C 20,C 13) 1.2756 0.000023 -0.0002 1.2754 11. B(C 21,C 12) 1.2755 0.000147 0.0000 1.2756 12. B(C 22,C 11) 1.2764 0.000949 -0.0003 1.2761 13. B(C 23,C 10) 1.2753 -0.000232 0.0000 1.2753 14. B(C 24,C 6) 14.0951 -0.000034 0.0046 14.0997 15. B(C 24,C 3) 20.9604 0.000010 0.0370 20.9974 16. B(C 24,C 0) 21.2414 -0.000017 0.0373 21.2787 17. B(C 24,C 13) 13.1074 0.000032 -0.0033 13.1041 18. B(C 24,C 9) 1.2754 -0.000120 0.0001 1.2755 19. B(C 25,C 8) 1.2758 0.000187 -0.0001 1.2757 20. B(C 27,C 7) 1.2752 -0.000200 0.0001 1.2754 21. B(C 28,C 6) 1.2757 0.000077 -0.0002 1.2755 22. B(C 29,C 5) 1.2756 -0.000033 -0.0002 1.2754 23. B(C 30,C 4) 1.2755 0.000130 0.0001 1.2756 24. B(C 31,C 3) 1.2764 0.000925 -0.0003 1.2761 25. B(C 32,C 2) 1.2753 -0.000222 0.0000 1.2753 26. B(C 33,C 1) 1.2754 -0.000130 0.0001 1.2755 27. B(C 34,C 33) 1.2756 0.000037 -0.0001 1.2755 28. B(C 34,C 2) 1.2756 0.000050 0.0000 1.2756 29. B(C 35,C 17) 1.2753 -0.000214 0.0001 1.2754 30. B(C 35,C 1) 1.2756 0.000116 -0.0000 1.2756 31. B(C 36,C 18) 1.2758 0.000226 -0.0001 1.2757 32. B(C 36,C 0) 1.2752 -0.000219 0.0001 1.2753 33. B(C 37,C 16) 1.2758 0.000189 -0.0001 1.2757 34. B(C 37,C 15) 1.2752 -0.000202 0.0001 1.2754 35. B(C 38,C 19) 1.2753 -0.000152 0.0002 1.2755 36. B(C 38,C 15) 1.2758 0.000134 -0.0002 1.2756 37. B(C 39,C 14) 1.2755 0.000102 0.0001 1.2757 38. B(C 40,C 39) 1.2756 0.000056 -0.0002 1.2755 39. B(C 40,C 20) 1.2756 0.000205 0.0002 1.2758 40. B(C 41,C 21) 1.2757 0.000034 -0.0002 1.2755 41. B(C 41,C 13) 1.2756 0.000187 0.0001 1.2757 42. B(C 42,C 22) 1.2751 -0.000384 0.0002 1.2753 43. B(C 42,C 12) 1.2758 0.000192 -0.0002 1.2756 44. B(C 43,C 23) 1.2759 0.000259 -0.0001 1.2758 45. B(C 43,C 11) 1.2752 -0.000196 0.0001 1.2753 46. B(C 44,C 24) 1.2756 0.000034 -0.0001 1.2755 47. B(C 44,C 10) 1.2756 0.000035 0.0000 1.2756 48. B(C 45,C 25) 1.2753 -0.000204 0.0001 1.2753 49. B(C 45,C 9) 1.2756 0.000133 -0.0000 1.2756 50. B(C 46,C 26) 1.2758 0.000227 -0.0001 1.2757 51. B(C 46,C 8) 1.2752 -0.000220 0.0001 1.2753 52. B(C 47,C 27) 1.2758 0.000189 -0.0001 1.2757 53. B(C 47,C 26) 1.2752 -0.000200 0.0001 1.2754 54. B(C 48,C 28) 1.2753 -0.000152 0.0002 1.2755 55. B(C 48,C 7) 1.2758 0.000130 -0.0002 1.2756 56. B(C 49,C 6) 1.2755 0.000058 0.0001 1.2756 57. B(C 50,C 49) 1.2756 0.000007 -0.0002 1.2755 58. B(C 50,C 29) 1.2756 0.000141 0.0002 1.2758 59. B(C 51,C 30) 1.2757 0.000004 -0.0002 1.2755 60. B(C 51,C 5) 1.2756 0.000151 0.0001 1.2757 61. B(C 52,C 31) 1.2751 -0.000393 0.0002 1.2753 62. B(C 52,C 4) 1.2758 0.000168 -0.0001 1.2756 63. B(C 53,C 32) 1.2759 0.000273 -0.0001 1.2758 64. B(C 53,C 3) 1.2752 -0.000168 0.0001 1.2753 65. A(C 17,C 0,C 36) 173.51 0.000082 -0.11 173.40 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000003 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.54 0.000088 -0.09 173.45 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000002 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.32 0.000020 -0.03 173.29 70. L(C 31,C 3,C 53,C 52, 1) 173.44 0.000203 -0.10 173.34 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000001 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000000 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.35 0.000022 -0.06 173.28 74. A(C 29,C 5,C 51) 173.30 -0.000067 -0.01 173.29 75. A(C 28,C 6,C 49) 173.18 -0.000015 0.09 173.27 76. A(C 27,C 7,C 48) 173.40 0.000061 0.04 173.44 77. A(C 25,C 8,C 46) 173.34 0.000029 -0.08 173.26 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000003 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.46 0.000048 -0.09 173.37 80. L(C 23,C 10,C 44,C 24, 1) 173.50 0.000067 -0.09 173.42 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000001 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000001 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.53 0.000081 -0.09 173.44 84. L(C 21,C 12,C 42,C 41, 1) 173.33 0.000019 -0.03 173.30 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000000 -0.00 180.00 86. A(C 20,C 13,C 41) 173.20 0.000040 0.04 173.23 87. A(C 19,C 14,C 39) 173.09 -0.000042 0.06 173.15 88. A(C 37,C 15,C 38) 173.40 -0.000013 0.04 173.44 89. L(C 18,C 16,C 37,C 36, 1) 173.44 0.000013 -0.04 173.40 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000003 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000001 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.52 0.000060 -0.03 173.50 93. A(C 16,C 18,C 36) 173.34 -0.000050 0.02 173.36 94. A(C 14,C 19,C 38) 173.38 0.000014 -0.00 173.38 95. A(C 13,C 20,C 40) 173.18 -0.000013 0.08 173.25 96. A(C 12,C 21,C 41) 173.18 -0.000125 0.07 173.25 97. A(C 11,C 22,C 42) 173.24 -0.000141 0.02 173.26 98. A(C 10,C 23,C 43) 173.53 0.000091 -0.09 173.44 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000001 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 173.45 -0.000018 -0.03 173.42 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000001 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.42 0.000053 -0.02 173.39 103. A(C 46,C 26,C 47) 173.25 -0.000019 0.03 173.28 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000001 0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.11 -0.000141 0.11 173.23 106. A(C 6,C 28,C 48) 173.36 0.000006 0.04 173.40 107. A(C 5,C 29,C 50) 173.30 -0.000065 0.03 173.33 108. A(C 4,C 30,C 51) 173.22 -0.000174 0.04 173.25 109. A(C 3,C 31,C 52) 173.15 -0.000086 0.02 173.18 110. A(C 2,C 32,C 53) 173.45 0.000139 -0.06 173.39 111. L(C 1,C 33,C 34,C 2, 1) 173.30 -0.000113 0.05 173.34 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000001 0.00 180.00 113. A(C 2,C 34,C 33) 173.39 -0.000033 0.00 173.39 114. A(C 1,C 35,C 17) 173.39 -0.000032 -0.01 173.38 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000001 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.49 0.000060 -0.02 173.47 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000001 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.16 -0.000182 0.10 173.26 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000001 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 173.07 -0.000226 0.13 173.20 121. A(C 14,C 39,C 40) 173.58 0.000424 -0.18 173.40 122. A(C 20,C 40,C 39) 173.20 0.000119 -0.01 173.19 123. A(C 13,C 41,C 21) 173.14 -0.000103 0.13 173.27 124. A(C 12,C 42,C 22) 173.33 -0.000051 0.04 173.37 125. A(C 11,C 43,C 23) 173.29 -0.000126 0.03 173.32 126. A(C 10,C 44,C 24) 173.38 -0.000080 -0.02 173.37 127. A(C 9,C 45,C 25) 173.40 0.000028 -0.03 173.37 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000001 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.37 0.000056 0.01 173.38 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000003 -0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.38 0.000063 -0.03 173.35 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000001 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 173.10 -0.000166 0.15 173.24 134. A(C 6,C 49,C 50) 173.59 0.000337 -0.13 173.45 135. A(C 29,C 50,C 49) 173.31 0.000077 -0.02 173.29 136. A(C 5,C 51,C 30) 173.24 -0.000153 0.08 173.32 137. A(C 4,C 52,C 31) 173.32 -0.000013 0.02 173.34 138. A(C 3,C 53,C 32) 173.17 -0.000050 0.05 173.22 139. D(C 18,C 16,C 15,C 38) 0.01 0.000004 0.01 0.02 140. D(C 16,C 18,C 0,C 17) 0.04 0.000015 -0.04 -0.00 141. D(C 14,C 19,C 15,C 37) -0.01 0.000001 0.06 0.05 142. D(C 38,C 19,C 14,C 39) -0.00 -0.000001 0.01 0.01 143. D(C 40,C 20,C 13,C 41) -0.00 -0.000005 0.01 0.00 144. D(C 47,C 26,C 8,C 25) 0.03 0.000015 -0.04 -0.00 145. D(C 7,C 27,C 26,C 46) 0.01 0.000005 0.01 0.01 146. D(C 6,C 28,C 7,C 27) -0.01 0.000002 0.06 0.05 147. D(C 48,C 28,C 6,C 49) -0.00 -0.000000 0.01 0.00 148. D(C 50,C 29,C 5,C 51) -0.00 -0.000005 0.01 0.00 149. D(C 33,C 34,C 32,C 53) 0.00 -0.000000 -0.04 -0.04 150. D(C 2,C 34,C 1,C 35) 0.01 0.000004 -0.03 -0.02 151. D(C 17,C 35,C 33,C 34) 0.01 0.000005 -0.02 -0.01 152. D(C 1,C 35,C 0,C 36) 0.04 0.000015 -0.05 -0.01 153. D(C 15,C 37,C 18,C 36) 0.01 0.000005 0.01 0.01 154. D(C 40,C 39,C 14,C 19) -0.00 -0.000002 0.01 0.01 155. D(C 20,C 40,C 39,C 14) -0.00 -0.000003 0.01 0.01 156. D(C 39,C 40,C 20,C 13) -0.00 -0.000004 0.00 0.00 157. D(C 13,C 41,C 21,C 12) -0.00 -0.000007 0.01 0.00 158. D(C 21,C 41,C 13,C 20) -0.01 -0.000006 0.01 0.00 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000007 0.00 -0.00 160. D(C 22,C 42,C 21,C 41) -0.04 -0.000011 0.04 -0.00 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000002 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) -0.02 -0.000006 -0.01 -0.02 163. D(C 24,C 44,C 23,C 43) -0.00 -0.000000 -0.03 -0.03 164. D(C 10,C 44,C 9,C 45) 0.01 0.000004 -0.03 -0.02 165. D(C 25,C 45,C 24,C 44) 0.01 0.000005 -0.02 -0.01 166. D(C 9,C 45,C 8,C 46) 0.04 0.000015 -0.05 -0.01 167. D(C 26,C 47,C 7,C 48) 0.01 0.000004 0.01 0.02 168. D(C 50,C 49,C 6,C 28) -0.00 -0.000002 0.01 0.01 169. D(C 49,C 50,C 29,C 5) -0.00 -0.000004 0.00 0.00 170. D(C 29,C 50,C 49,C 6) -0.00 -0.000003 0.01 0.01 171. D(C 5,C 51,C 30,C 4) -0.00 -0.000007 0.01 0.00 172. D(C 30,C 51,C 5,C 29) -0.01 -0.000006 0.01 0.01 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000007 0.00 -0.00 174. D(C 31,C 52,C 30,C 51) -0.04 -0.000012 0.04 -0.00 175. D(C 3,C 53,C 32,C 2) -0.00 -0.000002 -0.00 -0.00 176. D(C 32,C 53,C 31,C 52) -0.02 -0.000006 -0.01 -0.03 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.280 %) Internal coordinates : 0.000 s ( 0.623 %) B/P matrices and projection : 0.005 s (48.152 %) Hessian update/contruction : 0.001 s ( 6.036 %) Making the step : 0.003 s (24.424 %) Converting the step to Cartesian: 0.000 s ( 4.211 %) Storing new data : 0.000 s ( 0.352 %) Checking convergence : 0.000 s ( 0.922 %) Final printing : 0.002 s (14.991 %) Total time : 0.011 s Time for energy+gradient : 121.925 s Time for complete geometry iter : 134.908 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.359615 10.925055 0.004468 C 3.412407 10.388920 0.003182 C 6.780226 8.608469 0.000453 C 9.335269 5.783602 -0.002680 C 10.760831 2.251079 -0.004350 C 10.881702 -1.556265 -0.004036 C 9.019912 -6.260654 -0.000994 C 6.330750 -8.958627 0.002225 C 0.361785 -10.945149 0.004440 C -3.408115 -10.396142 0.003143 C -6.767738 -8.599944 0.000452 C -9.320238 -5.772253 -0.002614 C -10.757365 -2.244087 -0.004307 C -10.894090 1.562613 -0.004067 C -9.035229 6.267106 -0.001026 C -6.335569 8.954374 0.002226 C -4.091083 10.157635 0.003783 C 0.915636 10.890624 0.004227 C -2.879703 10.556487 0.004248 C -8.242077 7.266023 0.000063 C -10.641076 2.812660 -0.003565 C -10.952452 -0.983516 -0.004448 C -9.936287 -4.654734 -0.003380 C -7.725386 -7.757778 -0.000636 C -4.594534 -9.927946 0.002356 C -0.913401 -10.907896 0.004191 C 2.881396 -10.574171 0.004234 C 5.247166 -9.631242 0.003083 C 8.230170 -7.262242 0.000080 C 10.625419 -2.805639 -0.003518 C 10.950342 0.989646 -0.004468 C 9.948953 4.664794 -0.003450 C 7.739748 7.768429 -0.000662 C 4.601398 9.927248 0.002388 C 5.728860 9.330825 0.001474 C 2.178416 10.712013 0.003798 C -1.629979 10.812689 0.004477 C -5.248896 9.622009 0.003089 C -7.339036 8.166797 0.001214 C -9.703730 5.180646 -0.002018 C -10.242785 4.024703 -0.002877 C -10.998073 0.291173 -0.004365 C -10.416569 -3.473345 -0.003947 C -8.580949 -6.811379 -0.001668 C -5.719567 -9.326930 0.001454 C -2.175444 -10.724264 0.003757 C 1.632128 -10.832590 0.004457 C 4.091511 -10.171503 0.003773 C 7.330591 -8.166464 0.001220 C 9.686933 -5.173292 -0.001972 C 10.225547 -4.017151 -0.002825 C 10.990328 -0.285225 -0.004360 C 10.425082 3.481713 -0.004008 C 8.596478 6.823097 -0.001715 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.679574 20.645362 0.008444 1 C 6.0000 0 12.011 6.448516 19.632214 0.006013 2 C 6.0000 0 12.011 12.812771 16.267649 0.000856 3 C 6.0000 0 12.011 17.641102 10.929423 -0.005065 4 C 6.0000 0 12.011 20.335023 4.253923 -0.008219 5 C 6.0000 0 12.011 20.563436 -2.940914 -0.007628 6 C 6.0000 0 12.011 17.045163 -11.830921 -0.001879 7 C 6.0000 0 12.011 11.963384 -16.929352 0.004205 8 C 6.0000 0 12.011 0.683675 -20.683334 0.008391 9 C 6.0000 0 12.011 -6.440403 -19.645860 0.005940 10 C 6.0000 0 12.011 -12.789170 -16.251540 0.000855 11 C 6.0000 0 12.011 -17.612697 -10.907977 -0.004941 12 C 6.0000 0 12.011 -20.328474 -4.240710 -0.008140 13 C 6.0000 0 12.011 -20.586846 2.952910 -0.007685 14 C 6.0000 0 12.011 -17.074108 11.843114 -0.001939 15 C 6.0000 0 12.011 -11.972490 16.921315 0.004206 16 C 6.0000 0 12.011 -7.731026 19.195149 0.007149 17 C 6.0000 0 12.011 1.730302 20.580296 0.007989 18 C 6.0000 0 12.011 -5.441850 19.948869 0.008028 19 C 6.0000 0 12.011 -15.575268 13.730794 0.000119 20 C 6.0000 0 12.011 -20.108719 5.315157 -0.006737 21 C 6.0000 0 12.011 -20.697135 -1.858576 -0.008406 22 C 6.0000 0 12.011 -18.776861 -8.796172 -0.006386 23 C 6.0000 0 12.011 -14.598863 -14.660076 -0.001203 24 C 6.0000 0 12.011 -8.682411 -18.761099 0.004451 25 C 6.0000 0 12.011 -1.726077 -20.612935 0.007920 26 C 6.0000 0 12.011 5.445050 -19.982287 0.008002 27 C 6.0000 0 12.011 9.915706 -18.200410 0.005826 28 C 6.0000 0 12.011 15.552767 -13.723649 0.000150 29 C 6.0000 0 12.011 20.079132 -5.301890 -0.006648 30 C 6.0000 0 12.011 20.693147 1.870159 -0.008442 31 C 6.0000 0 12.011 18.800797 8.815183 -0.006520 32 C 6.0000 0 12.011 14.626004 14.680203 -0.001251 33 C 6.0000 0 12.011 8.695382 18.759781 0.004513 34 C 6.0000 0 12.011 10.825977 17.632704 0.002785 35 C 6.0000 0 12.011 4.116609 20.242771 0.007177 36 C 6.0000 0 12.011 -3.080214 20.433020 0.008460 37 C 6.0000 0 12.011 -9.918977 18.182962 0.005838 38 C 6.0000 0 12.011 -13.868769 15.433010 0.002294 39 C 6.0000 0 12.011 -18.337393 9.790001 -0.003814 40 C 6.0000 0 12.011 -19.356059 7.605586 -0.005436 41 C 6.0000 0 12.011 -20.783346 0.550238 -0.008250 42 C 6.0000 0 12.011 -19.684463 -6.563670 -0.007458 43 C 6.0000 0 12.011 -16.215644 -12.871641 -0.003151 44 C 6.0000 0 12.011 -10.808415 -17.625343 0.002748 45 C 6.0000 0 12.011 -4.110993 -20.265921 0.007099 46 C 6.0000 0 12.011 3.084275 -20.470628 0.008422 47 C 6.0000 0 12.011 7.731834 -19.221356 0.007131 48 C 6.0000 0 12.011 13.852809 -15.432381 0.002306 49 C 6.0000 0 12.011 18.305650 -9.776106 -0.003726 50 C 6.0000 0 12.011 19.323484 -7.591316 -0.005338 51 C 6.0000 0 12.011 20.768711 -0.538996 -0.008239 52 C 6.0000 0 12.011 19.700550 6.579483 -0.007575 53 C 6.0000 0 12.011 16.244989 12.893786 -0.003242 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.809933709417 0.00000000 0.00000000 C 2 1 0 3.809490209592 160.22564388 0.00000000 C 3 2 1 3.808953812410 159.99267514 359.96799603 C 4 3 2 3.809323489630 159.84791345 359.93500111 C 5 4 3 3.809261769044 159.84161579 0.00000000 C 6 5 4 5.059402128734 156.59016110 0.00000000 C 7 6 5 3.809286234398 156.68519741 0.02532366 C 8 7 6 6.290851901763 153.31414010 0.07671083 C 9 8 7 3.809665876462 153.30641321 0.00000000 C 10 9 8 3.809645470974 160.15482460 0.00000000 C 11 10 9 3.809344902986 160.20279035 359.96910916 C 12 11 10 3.809631227211 160.09059794 359.93875038 C 13 12 11 3.809154046395 159.89443699 0.00000000 C 14 13 12 5.058422106711 156.38279630 0.00000000 C 15 14 13 3.809144735396 156.42839394 0.02631557 C 16 15 14 2.546675739860 163.32739852 0.06722721 C 1 2 3 1.275715951681 6.54294204 179.99384226 C 17 16 15 1.275352428535 170.02871488 0.02501262 C 15 14 13 1.275510094418 163.11020585 0.00000000 C 14 13 12 1.275395705044 166.50071349 0.00000000 C 13 12 11 1.275577663148 166.63480229 0.00000000 C 12 11 10 1.276074153165 166.79447560 359.94512876 C 11 10 9 1.275278360733 166.80210771 0.00000000 C 10 9 8 1.275460207823 166.75004397 0.00000000 C 9 8 7 1.275729733851 159.91875134 0.00000000 C 9 8 7 2.546775522510 10.03205605 180.01980851 C 8 7 6 1.275369321237 166.73544677 0.06267087 C 7 6 5 1.275489452678 163.33606231 0.00000000 C 6 5 4 1.275389538432 166.58943559 0.00000000 C 5 4 3 1.275589643943 166.56718134 0.00000000 C 4 3 2 1.276064176711 166.61669725 359.94179421 C 3 2 1 1.275284478927 166.66245376 0.00000000 C 2 1 18 1.275476501366 166.86889951 180.00032865 C 34 2 18 1.275496695625 173.34194582 0.00000000 C 18 1 19 1.275348435935 173.49592410 0.00000000 C 1 2 3 1.275323923820 166.85566108 0.00000000 C 16 15 14 1.275379790925 166.69772499 0.06435311 C 20 15 14 1.275490838503 173.37798065 0.00000000 C 15 14 13 1.275653728588 10.04389543 180.00871753 C 40 15 20 1.275454524962 173.39713962 0.00000000 C 22 13 23 1.275505231079 173.25237076 0.00000000 C 23 12 24 1.275284912104 173.25730369 0.00000000 C 12 11 10 1.275277617386 6.64191029 179.96299796 C 25 10 26 1.275507970925 173.42357633 0.00000000 C 26 9 8 1.275333086535 173.39469361 0.00000000 C 9 8 7 1.275319793469 13.34441671 180.02063834 C 27 9 47 1.275349949087 169.97085926 180.00018264 C 29 7 6 1.275484547927 173.40289473 0.00000000 C 7 6 5 1.275646073959 9.93474512 180.00991624 C 50 7 29 1.275448106134 173.45331274 0.00000000 C 31 5 32 1.275497114923 173.25260333 0.00000000 C 32 4 33 1.275296278123 173.17673219 0.00000000 C 4 3 2 1.275290088567 6.72658813 179.96106095 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.199731299193 0.00000000 0.00000000 C 2 1 0 7.198893205983 160.22564388 0.00000000 C 3 2 1 7.197879562211 159.99267514 359.96799603 C 4 3 2 7.198578150914 159.84791345 359.93500111 C 5 4 3 7.198461515910 159.84161579 0.00000000 C 6 5 4 9.560884424686 156.59016110 0.00000000 C 7 6 5 7.198507748729 156.68519741 0.02532366 C 8 7 6 11.887987243390 153.31414010 0.07671083 C 9 8 7 7.199225168258 153.30641321 0.00000000 C 10 9 8 7.199186607474 160.15482460 0.00000000 C 11 10 9 7.198618616293 160.20279035 359.96910916 C 12 11 10 7.199159690662 160.09059794 359.93875038 C 13 12 11 7.198257949604 159.89443699 0.00000000 C 14 13 12 9.559032451457 156.38279630 0.00000000 C 15 14 13 7.198240354366 156.42839394 0.02631557 C 16 15 14 4.812519700236 163.32739852 0.06722721 C 1 2 3 2.410753773352 6.54294204 179.99384226 C 17 16 15 2.410066814163 170.02871488 0.02501262 C 15 14 13 2.410364759503 163.11020585 0.00000000 C 14 13 12 2.410148594912 166.50071349 0.00000000 C 13 12 11 2.410492445897 166.63480229 0.00000000 C 12 11 10 2.411430676058 166.79447560 359.94512876 C 11 10 9 2.409926846302 166.80210771 0.00000000 C 10 9 8 2.410270487501 166.75004397 0.00000000 C 9 8 7 2.410779817879 159.91875134 0.00000000 C 9 8 7 4.812708262118 10.03205605 180.01980851 C 8 7 6 2.410098736743 166.73544677 0.06267087 C 7 6 5 2.410325752266 163.33606231 0.00000000 C 6 5 4 2.410136941704 166.58943559 0.00000000 C 5 4 3 2.410515086319 166.56718134 0.00000000 C 4 3 2 2.411411823292 166.61669725 359.94179421 C 3 2 1 2.409938408012 166.66245376 0.00000000 C 2 1 18 2.410301277834 166.86889951 180.00032865 C 34 2 18 2.410339439453 173.34194582 0.00000000 C 18 1 19 2.410059269242 173.49592410 0.00000000 C 1 2 3 2.410012948058 166.85566108 0.00000000 C 16 15 14 2.410118521586 166.69772499 0.06435311 C 20 15 14 2.410328371097 173.37798065 0.00000000 C 15 14 13 2.410636188748 10.04389543 180.00871753 C 40 15 20 2.410259748448 173.39713962 0.00000000 C 22 13 23 2.410355569124 173.25237076 0.00000000 C 23 12 24 2.409939226598 173.25730369 0.00000000 C 12 11 10 2.409925441579 6.64191029 179.96299796 C 25 10 26 2.410360746682 173.42357633 0.00000000 C 26 9 8 2.410030263080 173.39469361 0.00000000 C 9 8 7 2.410005142826 13.34441671 180.02063834 C 27 9 47 2.410062128684 169.97085926 180.00018264 C 29 7 6 2.410316483631 173.40289473 0.00000000 C 7 6 5 2.410621723595 9.93474512 180.00991624 C 50 7 29 2.410247618621 173.45331274 0.00000000 C 31 5 32 2.410340231810 173.25260333 0.00000000 C 32 4 33 2.409960705262 173.17673219 0.00000000 C 4 3 2 2.409949008695 6.72658813 179.96106095 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29118 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71658 la=0 lb=0: 8316 shell pairs la=1 lb=0: 11502 shell pairs la=1 lb=1: 4062 shell pairs la=2 lb=0: 2862 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.18 MB left = 7453.82 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.517012944104 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.963e-10 Time for diagonalization ... 0.143 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.960e-06 Time for construction of square roots ... 0.169 sec Total time needed ... 0.338 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327338 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 (C54.en.tmp) **** Finished Guess after 11.6 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2055.8255299991142238 0.00e+00 1.76e-04 4.13e-04 5.32e-03 0.700 1.5 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.8257401460596157 -2.10e-04 1.56e-04 3.64e-04 3.75e-03 0.700 2.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -2055.8258906376750019 -1.50e-04 3.79e-04 9.09e-04 2.63e-03 2.2 *** Restarting incremental Fock matrix formation *** 4 -2055.8262421141344021 -3.51e-04 3.80e-05 1.36e-04 4.58e-05 1.1 5 -2055.8262414562768754 6.58e-07 2.38e-05 6.29e-05 1.29e-04 1.4 6 -2055.8262422582347426 -8.02e-07 8.13e-06 3.51e-05 8.57e-06 1.4 7 -2055.8262422487587173 9.48e-09 5.24e-06 2.12e-05 9.81e-06 2.0 8 -2055.8262422704865457 -2.17e-08 3.89e-06 1.98e-05 3.40e-06 1.3 9 -2055.8262422659754520 4.51e-09 2.56e-06 1.45e-05 5.73e-06 1.6 10 -2055.8262422726365912 -6.66e-09 1.47e-06 7.03e-06 1.21e-06 1.4 11 -2055.8262422717471054 8.89e-10 9.87e-07 4.59e-06 2.92e-06 1.4 12 -2055.8262422728585079 -1.11e-09 6.59e-07 3.32e-06 5.17e-07 1.5 13 -2055.8262422726738805 1.85e-10 4.72e-07 2.30e-06 9.74e-07 1.6 14 -2055.8262422728894308 -2.16e-10 1.73e-07 7.24e-07 1.09e-07 1.6 15 -2055.8262422728976162 -8.19e-12 1.15e-07 4.58e-07 2.58e-07 2.1 16 -2055.8262422729030732 -5.46e-12 7.06e-08 2.07e-07 2.87e-08 1.8 17 -2055.8262422728994352 3.64e-12 3.81e-08 1.29e-07 7.35e-08 1.8 18 -2055.8262422729130776 -1.36e-11 4.86e-08 1.21e-07 1.10e-08 1.9 19 -2055.8262422729148966 -1.82e-12 2.36e-08 7.42e-08 2.34e-08 1.9 20 -2055.8262422729076206 7.28e-12 2.03e-08 4.38e-08 6.10e-09 3.0 21 -2055.8262422729003447 7.28e-12 1.49e-08 2.40e-08 7.63e-09 2.4 22 -2055.8262422729067112 -6.37e-12 1.51e-08 4.18e-08 2.94e-09 2.1 23 -2055.8262422729158061 -9.09e-12 1.13e-08 2.17e-08 4.32e-09 2.7 *** Restarting incremental Fock matrix formation *** 24 -2055.8262422729076206 8.19e-12 8.97e-10 1.62e-09 1.18e-09 2.3 25 -2055.8262422729203536 -1.27e-11 5.96e-10 1.34e-09 1.35e-09 2.2 26 -2055.8262422729003447 2.00e-11 0.00e+00 0.00e+00 1.00e-09 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 27 -2055.8262422729003447 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 27 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82624227290034 Eh -55941.87608 eV Components: Nuclear Repulsion : 3316.51701294410395 Eh 90247.01599 eV Electronic Energy : -5372.34325521700430 Eh -146188.89207 eV One Electron Energy: -9351.29526174343118 Eh -254461.68065 eV Two Electron Energy: 3978.95200652642689 Eh 108272.78858 eV Virial components: Potential Energy : -4103.15633947460992 Eh -111652.56030 eV Kinetic Energy : 2047.33009720170935 Eh 55710.68422 eV Virial Ratio : 2.00414986576068 DFT components: N(Alpha) : 161.999999556691 electrons N(Beta) : 161.999999556691 electrons N(Total) : 323.999999113381 electrons E(X) : -280.286547924000 Eh E(C) : -10.570889256387 Eh E(XC) : -290.857437180387 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.6262e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9985e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 0 sec Finished LeanSCF after 60.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.9 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020640341 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811561 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.844071052727 ------------------------- -------------------- ************************************************************ * 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 : -0.000000674 0.000021972 0.000000034 2 C : 0.000006793 0.000020981 0.000000025 3 C : 0.000013690 0.000017615 0.000000007 4 C : 0.000019046 0.000011926 -0.000000025 5 C : 0.000021998 0.000004631 -0.000000034 6 C : 0.000022169 -0.000003215 -0.000000030 7 C : 0.000018276 -0.000012751 -0.000000012 8 C : 0.000012829 -0.000018241 0.000000020 9 C : 0.000000661 -0.000022306 0.000000034 10 C : -0.000006923 -0.000021029 0.000000024 11 C : -0.000013602 -0.000017383 0.000000006 12 C : -0.000018793 -0.000011804 -0.000000023 13 C : -0.000021917 -0.000004714 -0.000000033 14 C : -0.000022368 0.000003172 -0.000000031 15 C : -0.000018449 0.000012937 -0.000000012 16 C : -0.000012747 0.000018302 0.000000021 17 C : -0.000008143 0.000020633 0.000000032 18 C : 0.000001837 0.000021873 0.000000031 19 C : -0.000005692 0.000021366 0.000000035 20 C : -0.000016740 0.000014935 -0.000000002 21 C : -0.000021839 0.000005778 -0.000000028 22 C : -0.000022396 -0.000002126 -0.000000033 23 C : -0.000020136 -0.000009596 -0.000000029 24 C : -0.000015515 -0.000015716 -0.000000005 25 C : -0.000009280 -0.000020051 0.000000019 26 C : -0.000001922 -0.000022144 0.000000031 27 C : 0.000005813 -0.000021604 0.000000035 28 C : 0.000010658 -0.000019685 0.000000027 29 C : 0.000016666 -0.000014766 -0.000000002 30 C : 0.000021593 -0.000005758 -0.000000027 31 C : 0.000022379 0.000002025 -0.000000034 32 C : 0.000020370 0.000009640 -0.000000030 33 C : 0.000015672 0.000015934 -0.000000005 34 C : 0.000009207 0.000020151 0.000000020 35 C : 0.000011506 0.000019002 0.000000015 36 C : 0.000004337 0.000021584 0.000000028 37 C : -0.000003186 0.000021775 0.000000035 38 C : -0.000010528 0.000019649 0.000000027 39 C : -0.000014882 0.000016785 0.000000012 40 C : -0.000019804 0.000010666 -0.000000020 41 C : -0.000021004 0.000008300 -0.000000025 42 C : -0.000022540 0.000000518 -0.000000033 43 C : -0.000021141 -0.000007204 -0.000000032 44 C : -0.000017283 -0.000013880 -0.000000014 45 C : -0.000011522 -0.000018848 0.000000014 46 C : -0.000004460 -0.000021728 0.000000028 47 C : 0.000003247 -0.000022084 0.000000035 48 C : 0.000008287 -0.000020769 0.000000033 49 C : 0.000014888 -0.000016648 0.000000011 50 C : 0.000019584 -0.000010523 -0.000000019 51 C : 0.000020745 -0.000008210 -0.000000024 52 C : 0.000022420 -0.000000605 -0.000000032 53 C : 0.000021307 0.000007171 -0.000000033 54 C : 0.000017509 0.000014068 -0.000000015 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 ... 0.0001639158 RMS gradient ... 0.0000128784 MAX gradient ... 0.0000225403 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000324916 0.000028536 0.000000643 2 C : 0.000160121 -0.000097339 0.000000705 3 C : 0.000296656 -0.000175450 0.000002813 4 C : -0.000418284 0.000575812 -0.000001041 5 C : 0.000001718 -0.000014878 -0.000000022 6 C : -0.000038847 -0.000304342 0.000000534 7 C : -0.000048675 -0.000207364 -0.000000988 8 C : -0.000240998 0.000003098 0.000000841 9 C : 0.000334040 -0.000075428 0.000000695 10 C : -0.000191048 0.000037399 0.000000794 11 C : -0.000253003 0.000223478 0.000002608 12 C : 0.000439527 -0.000578738 -0.000000879 13 C : -0.000009095 0.000033869 -0.000000203 14 C : 0.000035157 0.000316817 0.000000455 15 C : -0.000002411 0.000229418 -0.000000968 16 C : 0.000238534 -0.000000038 0.000000826 17 C : 0.000244837 0.000058660 0.000000962 18 C : 0.000332801 -0.000088242 -0.000001051 19 C : -0.000285815 -0.000038151 0.000000414 20 C : 0.000057076 -0.000074924 -0.000002554 21 C : -0.000139231 -0.000437639 -0.000000488 22 C : -0.000063772 0.000132919 -0.000000234 23 C : -0.000460058 0.000702833 -0.000000931 24 C : 0.000375999 -0.000287566 -0.000001483 25 C : 0.000091161 0.000001379 -0.000000885 26 C : -0.000344177 0.000075723 -0.000001121 27 C : 0.000289289 0.000039220 0.000000442 28 C : 0.000276266 0.000033786 -0.000001063 29 C : -0.000031658 0.000059826 -0.000002777 30 C : 0.000133921 0.000434840 -0.000000368 31 C : 0.000077148 -0.000149429 -0.000000276 32 C : 0.000462365 -0.000685560 -0.000001084 33 C : -0.000394696 0.000267638 -0.000001632 34 C : -0.000033687 0.000056654 -0.000000814 35 C : -0.000107756 0.000033756 0.000000249 36 C : -0.000272731 0.000099185 0.000000211 37 C : 0.000331839 -0.000012866 0.000000185 38 C : -0.000268620 -0.000039732 -0.000001049 39 C : -0.000149760 0.000021808 0.000003217 40 C : 0.000027809 -0.000238942 -0.000000170 41 C : 0.000072379 0.000395147 -0.000000041 42 C : 0.000015249 -0.000235198 -0.000000250 43 C : 0.000166769 -0.000314692 0.000000408 44 C : -0.000280630 0.000208870 0.000000246 45 C : 0.000062023 -0.000088151 0.000000227 46 C : 0.000292651 -0.000051016 0.000000148 47 C : -0.000335028 0.000021354 0.000000262 48 C : -0.000248245 -0.000055664 0.000000968 49 C : 0.000138707 -0.000010305 0.000003211 50 C : -0.000005482 0.000226220 -0.000000046 51 C : -0.000087390 -0.000387368 0.000000037 52 C : -0.000025934 0.000228967 -0.000000369 53 C : -0.000171340 0.000299802 0.000000326 54 C : 0.000279247 -0.000197990 0.000000359 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000131 -0.0000001072 -0.0000765104 Norm of the Cartesian gradient ... 0.0025464050 RMS gradient ... 0.0002000645 MAX gradient ... 0.0007028331 ------- TIMINGS ------- Total SCF gradient time .... 1.278 sec Densities .... 0.032 sec ( 2.5%) One electron gradient .... 0.077 sec ( 6.1%) RI-J Coulomb gradient .... 0.374 sec ( 29.3%) XC gradient .... 0.678 sec ( 53.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.844071053 Eh Current gradient norm .... 0.002546405 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 .... 0.998893774 Lowest eigenvalues of augmented Hessian: -0.000003978 0.000099105 0.007565886 0.009999776 0.009999987 Length of the computed step .... 0.047075766 The final length of the internal step .... 0.047075766 Converting the step to Cartesian space: Initial RMS(Int)= 0.0035484694 Transforming coordinates: Iter 0: RMS(Cart)= 0.0091876577 RMS(Int)= 0.0035485934 Iter 5: RMS(Cart)= 0.0000002108 RMS(Int)= 0.0000001133 done Storing new coordinates .... done The predicted energy change is .... -0.000001993 Previously predicted energy change .... -0.000005593 Actually observed energy change .... -0.000007249 Ratio of predicted to observed change .... 1.296167612 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000072489 0.0000050000 NO RMS gradient 0.0001061232 0.0001000000 NO MAX gradient 0.0005889712 0.0003000000 NO RMS step 0.0035484694 0.0020000000 NO MAX step 0.0270016821 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0143 Max(Angles) 0.08 Max(Dihed) 0.08 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 3,C 0) 10.9738 -0.000002 -0.0008 10.9731 2. B(C 6,C 0) 19.5787 -0.000007 -0.0033 19.5754 3. B(C 6,C 3) 12.0484 0.000022 -0.0004 12.0480 4. B(C 13,C 3) 20.6650 0.000018 -0.0036 20.6614 5. B(C 13,C 6) 21.3956 0.000006 -0.0138 21.3818 6. B(C 13,C 0) 14.0936 -0.000010 0.0029 14.0966 7. B(C 17,C 0) 1.2757 0.000155 -0.0001 1.2756 8. B(C 18,C 16) 1.2754 -0.000125 0.0001 1.2755 9. B(C 19,C 14) 1.2755 -0.000053 -0.0000 1.2755 10. B(C 20,C 13) 1.2754 -0.000126 0.0000 1.2754 11. B(C 21,C 12) 1.2756 0.000072 -0.0000 1.2756 12. B(C 22,C 11) 1.2761 0.000589 -0.0004 1.2756 13. B(C 23,C 10) 1.2753 -0.000264 0.0001 1.2754 14. B(C 24,C 6) 14.0997 -0.000023 0.0032 14.1029 15. B(C 24,C 3) 20.9974 0.000011 0.0130 21.0105 16. B(C 24,C 0) 21.2787 -0.000010 0.0143 21.2930 17. B(C 24,C 13) 13.1041 0.000024 -0.0017 13.1023 18. B(C 24,C 9) 1.2755 -0.000079 0.0001 1.2755 19. B(C 25,C 8) 1.2757 0.000166 -0.0001 1.2756 20. B(C 27,C 7) 1.2754 -0.000134 0.0001 1.2755 21. B(C 28,C 6) 1.2755 -0.000059 -0.0000 1.2755 22. B(C 29,C 5) 1.2754 -0.000154 0.0000 1.2754 23. B(C 30,C 4) 1.2756 0.000079 -0.0000 1.2756 24. B(C 31,C 3) 1.2761 0.000577 -0.0004 1.2756 25. B(C 32,C 2) 1.2753 -0.000256 0.0001 1.2754 26. B(C 33,C 1) 1.2755 -0.000080 0.0001 1.2755 27. B(C 34,C 33) 1.2755 -0.000026 -0.0000 1.2755 28. B(C 34,C 2) 1.2756 0.000084 -0.0001 1.2756 29. B(C 35,C 17) 1.2753 -0.000184 0.0001 1.2755 30. B(C 35,C 1) 1.2756 0.000103 -0.0001 1.2755 31. B(C 36,C 18) 1.2757 0.000163 -0.0002 1.2756 32. B(C 36,C 0) 1.2753 -0.000165 0.0001 1.2755 33. B(C 37,C 16) 1.2757 0.000123 -0.0001 1.2756 34. B(C 37,C 15) 1.2754 -0.000131 0.0001 1.2755 35. B(C 38,C 19) 1.2755 -0.000035 0.0001 1.2756 36. B(C 38,C 15) 1.2756 0.000065 -0.0001 1.2755 37. B(C 39,C 14) 1.2757 0.000137 -0.0000 1.2756 38. B(C 40,C 39) 1.2755 -0.000059 -0.0000 1.2754 39. B(C 40,C 20) 1.2758 0.000333 -0.0001 1.2757 40. B(C 41,C 21) 1.2755 -0.000065 -0.0000 1.2755 41. B(C 41,C 13) 1.2757 0.000172 -0.0001 1.2756 42. B(C 42,C 22) 1.2753 -0.000245 0.0002 1.2755 43. B(C 42,C 12) 1.2756 0.000109 -0.0001 1.2755 44. B(C 43,C 23) 1.2758 0.000204 -0.0002 1.2756 45. B(C 43,C 11) 1.2753 -0.000135 0.0002 1.2754 46. B(C 44,C 24) 1.2755 -0.000028 -0.0000 1.2755 47. B(C 44,C 10) 1.2756 0.000071 -0.0001 1.2756 48. B(C 45,C 25) 1.2753 -0.000182 0.0001 1.2755 49. B(C 45,C 9) 1.2756 0.000115 -0.0001 1.2755 50. B(C 46,C 26) 1.2757 0.000164 -0.0002 1.2756 51. B(C 46,C 8) 1.2753 -0.000166 0.0002 1.2755 52. B(C 47,C 27) 1.2757 0.000123 -0.0001 1.2756 53. B(C 47,C 26) 1.2753 -0.000127 0.0001 1.2755 54. B(C 48,C 28) 1.2755 -0.000036 0.0001 1.2756 55. B(C 48,C 7) 1.2756 0.000062 -0.0001 1.2755 56. B(C 49,C 6) 1.2756 0.000110 -0.0000 1.2756 57. B(C 50,C 49) 1.2754 -0.000088 -0.0000 1.2754 58. B(C 50,C 29) 1.2758 0.000301 -0.0001 1.2757 59. B(C 51,C 30) 1.2755 -0.000077 -0.0000 1.2755 60. B(C 51,C 5) 1.2757 0.000153 -0.0001 1.2756 61. B(C 52,C 31) 1.2753 -0.000243 0.0002 1.2755 62. B(C 52,C 4) 1.2756 0.000097 -0.0001 1.2755 63. B(C 53,C 32) 1.2758 0.000214 -0.0002 1.2756 64. B(C 53,C 3) 1.2753 -0.000116 0.0002 1.2754 65. A(C 17,C 0,C 36) 173.40 -0.000027 -0.05 173.35 66. L(C 33,C 1,C 35,C 17, 2) 180.00 -0.000001 0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.45 0.000025 -0.04 173.41 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000001 0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.29 -0.000017 0.00 173.29 70. L(C 31,C 3,C 53,C 52, 1) 173.34 0.000098 -0.04 173.30 71. L(C 31,C 3,C 53,C 52, 2) 180.00 -0.000001 0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 -0.000001 0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.28 -0.000023 -0.03 173.26 74. A(C 29,C 5,C 51) 173.29 -0.000040 -0.01 173.28 75. A(C 28,C 6,C 49) 173.27 -0.000016 0.04 173.31 76. A(C 27,C 7,C 48) 173.44 0.000112 -0.01 173.43 77. A(C 25,C 8,C 46) 173.26 -0.000066 -0.02 173.24 78. L(C 24,C 9,C 45,C 25, 2) 180.00 -0.000002 0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.37 -0.000002 -0.04 173.33 80. L(C 23,C 10,C 44,C 24, 1) 173.42 0.000024 -0.03 173.38 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000001 0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 -0.000001 0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.44 0.000031 -0.04 173.39 84. L(C 21,C 12,C 42,C 41, 1) 173.30 -0.000015 -0.01 173.29 85. L(C 21,C 12,C 42,C 41, 2) 180.00 -0.000001 0.00 180.00 86. A(C 20,C 13,C 41) 173.23 0.000044 0.01 173.24 87. A(C 19,C 14,C 39) 173.15 -0.000081 0.05 173.20 88. A(C 37,C 15,C 38) 173.44 0.000081 -0.01 173.43 89. L(C 18,C 16,C 37,C 36, 1) 173.40 -0.000003 -0.02 173.38 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000001 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 -0.000001 0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.50 0.000045 -0.01 173.48 93. A(C 16,C 18,C 36) 173.36 -0.000018 0.01 173.37 94. A(C 14,C 19,C 38) 173.38 0.000022 -0.02 173.36 95. A(C 13,C 20,C 40) 173.25 0.000005 0.03 173.29 96. A(C 12,C 21,C 41) 173.25 -0.000055 0.03 173.28 97. A(C 11,C 22,C 42) 173.26 -0.000094 0.01 173.27 98. A(C 10,C 23,C 43) 173.44 0.000049 -0.05 173.39 99. L(C 9,C 24,C 44,C 10, 2) 180.00 -0.000003 -0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 173.42 0.000029 -0.01 173.41 101. L(C 8,C 25,C 45,C 9, 2) 180.00 -0.000001 0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.39 0.000031 -0.00 173.39 103. A(C 46,C 26,C 47) 173.28 -0.000017 0.02 173.30 104. L(C 7,C 27,C 47,C 48, 2) 180.00 -0.000003 0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.23 -0.000064 0.06 173.29 106. A(C 6,C 28,C 48) 173.40 0.000040 -0.00 173.40 107. A(C 5,C 29,C 50) 173.33 -0.000041 0.01 173.34 108. A(C 4,C 30,C 51) 173.25 -0.000101 0.02 173.27 109. A(C 3,C 31,C 52) 173.18 -0.000064 0.02 173.20 110. A(C 2,C 32,C 53) 173.39 0.000085 -0.03 173.35 111. L(C 1,C 33,C 34,C 2, 1) 173.34 -0.000035 0.03 173.37 112. L(C 1,C 33,C 34,C 2, 2) 180.00 -0.000003 -0.00 180.00 113. A(C 2,C 34,C 33) 173.39 0.000011 -0.01 173.38 114. A(C 1,C 35,C 17) 173.38 -0.000023 -0.00 173.38 115. L(C 0,C 36,C 18,C 16, 2) 180.00 0.000001 -0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.47 0.000051 -0.01 173.46 117. L(C 15,C 37,C 16,C 38, 2) 180.00 -0.000003 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.26 -0.000072 0.05 173.31 119. L(C 15,C 38,C 19,C 37, 2) 180.00 0.000001 -0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 173.20 -0.000086 0.07 173.27 121. A(C 14,C 39,C 40) 173.40 0.000127 -0.08 173.31 122. A(C 20,C 40,C 39) 173.19 -0.000009 0.00 173.19 123. A(C 13,C 41,C 21) 173.27 0.000027 0.05 173.33 124. A(C 12,C 42,C 22) 173.37 0.000004 0.02 173.39 125. A(C 11,C 43,C 23) 173.32 -0.000062 0.02 173.33 126. A(C 10,C 44,C 24) 173.37 -0.000022 -0.01 173.35 127. A(C 9,C 45,C 25) 173.37 0.000020 -0.01 173.36 128. L(C 8,C 46,C 26,C 47, 2) 180.00 0.000001 -0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.38 0.000042 0.01 173.38 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000001 0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.35 0.000008 -0.01 173.34 132. L(C 7,C 48,C 28,C 27, 2) 180.00 0.000001 -0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 173.24 -0.000043 0.07 173.32 134. A(C 6,C 49,C 50) 173.45 0.000118 -0.07 173.38 135. A(C 29,C 50,C 49) 173.29 -0.000020 -0.01 173.27 136. A(C 5,C 51,C 30) 173.32 -0.000026 0.03 173.35 137. A(C 4,C 52,C 31) 173.34 0.000027 0.01 173.35 138. A(C 3,C 53,C 32) 173.22 -0.000014 0.03 173.25 139. D(C 18,C 16,C 15,C 38) 0.02 0.000005 -0.02 -0.01 140. D(C 16,C 18,C 0,C 17) -0.00 -0.000000 0.03 0.03 141. D(C 14,C 19,C 15,C 37) 0.05 0.000015 -0.08 -0.04 142. D(C 38,C 19,C 14,C 39) 0.01 0.000009 -0.01 -0.00 143. D(C 40,C 20,C 13,C 41) 0.00 0.000004 -0.01 -0.00 144. D(C 47,C 26,C 8,C 25) -0.00 -0.000000 0.03 0.02 145. D(C 7,C 27,C 26,C 46) 0.01 0.000004 -0.02 -0.00 146. D(C 6,C 28,C 7,C 27) 0.05 0.000014 -0.08 -0.04 147. D(C 48,C 28,C 6,C 49) 0.01 0.000009 -0.01 -0.00 148. D(C 50,C 29,C 5,C 51) 0.00 0.000004 -0.01 -0.01 149. D(C 33,C 34,C 32,C 53) -0.04 -0.000013 0.06 0.02 150. D(C 2,C 34,C 1,C 35) -0.01 -0.000005 0.03 0.02 151. D(C 17,C 35,C 33,C 34) -0.01 -0.000004 0.02 0.01 152. D(C 1,C 35,C 0,C 36) -0.01 -0.000003 0.04 0.03 153. D(C 15,C 37,C 18,C 36) 0.01 0.000004 -0.02 -0.00 154. D(C 40,C 39,C 14,C 19) 0.01 0.000008 -0.02 -0.01 155. D(C 20,C 40,C 39,C 14) 0.01 0.000007 -0.01 -0.01 156. D(C 39,C 40,C 20,C 13) 0.00 0.000006 -0.01 -0.00 157. D(C 13,C 41,C 21,C 12) 0.00 0.000001 -0.01 -0.00 158. D(C 21,C 41,C 13,C 20) 0.00 0.000003 -0.01 -0.01 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000005 -0.00 -0.00 160. D(C 22,C 42,C 21,C 41) -0.00 -0.000004 -0.02 -0.02 161. D(C 11,C 43,C 23,C 10) -0.00 -0.000008 0.01 0.00 162. D(C 23,C 43,C 22,C 42) -0.02 -0.000011 0.03 0.01 163. D(C 24,C 44,C 23,C 43) -0.03 -0.000013 0.06 0.02 164. D(C 10,C 44,C 9,C 45) -0.01 -0.000005 0.03 0.02 165. D(C 25,C 45,C 24,C 44) -0.01 -0.000004 0.02 0.01 166. D(C 9,C 45,C 8,C 46) -0.01 -0.000003 0.04 0.03 167. D(C 26,C 47,C 7,C 48) 0.02 0.000005 -0.02 -0.01 168. D(C 50,C 49,C 6,C 28) 0.01 0.000008 -0.01 -0.01 169. D(C 49,C 50,C 29,C 5) 0.00 0.000006 -0.01 -0.00 170. D(C 29,C 50,C 49,C 6) 0.01 0.000007 -0.01 -0.01 171. D(C 5,C 51,C 30,C 4) 0.00 0.000001 -0.01 -0.00 172. D(C 30,C 51,C 5,C 29) 0.01 0.000003 -0.02 -0.01 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000004 -0.00 -0.00 174. D(C 31,C 52,C 30,C 51) 0.00 -0.000004 -0.02 -0.02 175. D(C 3,C 53,C 32,C 2) -0.00 -0.000009 0.01 0.00 176. D(C 32,C 53,C 31,C 52) -0.02 -0.000011 0.04 0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.261 %) Internal coordinates : 0.000 s ( 0.639 %) B/P matrices and projection : 0.005 s (49.042 %) Hessian update/contruction : 0.001 s ( 5.920 %) Making the step : 0.003 s (24.004 %) Converting the step to Cartesian: 0.000 s ( 3.851 %) Storing new data : 0.000 s ( 0.342 %) Checking convergence : 0.000 s ( 0.909 %) Final printing : 0.002 s (15.016 %) Total time : 0.011 s Time for energy+gradient : 123.325 s Time for complete geometry iter : 135.976 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.356512 10.930096 -0.002748 C 3.415516 10.394838 -0.000015 C 6.782824 8.613315 0.002532 C 9.336779 5.787311 0.003980 C 10.759904 2.254102 0.003402 C 10.878867 -1.553304 0.001425 C 9.014793 -6.256350 -0.001913 C 6.324504 -8.953385 -0.003873 C 0.357544 -10.947730 -0.002697 C -3.412928 -10.403476 -0.000021 C -6.772971 -8.608205 0.002488 C -9.322623 -5.777901 0.003941 C -10.754021 -2.247701 0.003407 C -10.887390 1.559209 0.001496 C -9.029272 6.263678 -0.001871 C -6.330103 8.951550 -0.003927 C -4.087062 10.157627 -0.004225 C 0.918628 10.896163 -0.001854 C -2.876080 10.558127 -0.003987 C -8.236141 7.262556 -0.002682 C -10.634410 2.809273 0.000696 C -10.947157 -0.986852 0.002878 C -9.936409 -4.659621 0.003997 C -7.730271 -7.765433 0.003163 C -4.599628 -9.935814 0.000884 C -0.917564 -10.912205 -0.001824 C 2.876540 -10.572541 -0.003910 C 5.241033 -9.626428 -0.004127 C 8.224305 -7.257301 -0.002689 C 10.622277 -2.802625 0.000610 C 10.948295 0.992526 0.002851 C 9.949228 4.668305 0.004026 C 7.742277 7.772984 0.003209 C 4.604271 9.932402 0.000908 C 5.731672 9.335882 0.001761 C 2.181557 10.717748 -0.000939 C -1.626878 10.816106 -0.003492 C -5.243844 9.620095 -0.004198 C -7.332763 8.163107 -0.003422 C -9.698631 5.177774 -0.001013 C -10.236902 4.021473 -0.000147 C -10.991494 0.287849 0.002233 C -10.414888 -3.477277 0.003814 C -8.584388 -6.817962 0.003650 C -5.724819 -9.335122 0.001725 C -2.179976 -10.730221 -0.000928 C 1.627837 -10.832936 -0.003424 C 4.086287 -10.168318 -0.004146 C 7.323914 -8.160834 -0.003393 C 9.683463 -5.170031 -0.001085 C 10.222370 -4.014034 -0.000234 C 10.987578 -0.282334 0.002184 C 10.424730 3.484753 0.003827 C 8.598133 6.827093 0.003695 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.673711 20.654888 -0.005192 1 C 6.0000 0 12.011 6.454390 19.643397 -0.000028 2 C 6.0000 0 12.011 12.817681 16.276807 0.004785 3 C 6.0000 0 12.011 17.643955 10.936433 0.007521 4 C 6.0000 0 12.011 20.333272 4.259635 0.006429 5 C 6.0000 0 12.011 20.558079 -2.935319 0.002692 6 C 6.0000 0 12.011 17.035490 -11.822789 -0.003616 7 C 6.0000 0 12.011 11.951581 -16.919445 -0.007319 8 C 6.0000 0 12.011 0.675660 -20.688211 -0.005097 9 C 6.0000 0 12.011 -6.449500 -19.659721 -0.000041 10 C 6.0000 0 12.011 -12.799061 -16.267150 0.004702 11 C 6.0000 0 12.011 -17.617204 -10.918650 0.007447 12 C 6.0000 0 12.011 -20.322154 -4.247540 0.006439 13 C 6.0000 0 12.011 -20.574185 2.946478 0.002828 14 C 6.0000 0 12.011 -17.062851 11.836637 -0.003536 15 C 6.0000 0 12.011 -11.962162 16.915978 -0.007422 16 C 6.0000 0 12.011 -7.723428 19.195134 -0.007983 17 C 6.0000 0 12.011 1.735956 20.590764 -0.003503 18 C 6.0000 0 12.011 -5.435004 19.951969 -0.007535 19 C 6.0000 0 12.011 -15.564050 13.724241 -0.005068 20 C 6.0000 0 12.011 -20.096122 5.308756 0.001315 21 C 6.0000 0 12.011 -20.687129 -1.864880 0.005438 22 C 6.0000 0 12.011 -18.777092 -8.805407 0.007553 23 C 6.0000 0 12.011 -14.608095 -14.674543 0.005977 24 C 6.0000 0 12.011 -8.692037 -18.775967 0.001671 25 C 6.0000 0 12.011 -1.733946 -20.621078 -0.003446 26 C 6.0000 0 12.011 5.435873 -19.979207 -0.007389 27 C 6.0000 0 12.011 9.904118 -18.191312 -0.007798 28 C 6.0000 0 12.011 15.541684 -13.714311 -0.005081 29 C 6.0000 0 12.011 20.073195 -5.296195 0.001153 30 C 6.0000 0 12.011 20.689279 1.875602 0.005388 31 C 6.0000 0 12.011 18.801317 8.821818 0.007607 32 C 6.0000 0 12.011 14.630783 14.688810 0.006064 33 C 6.0000 0 12.011 8.700811 18.769519 0.001716 34 C 6.0000 0 12.011 10.831290 17.642261 0.003329 35 C 6.0000 0 12.011 4.122545 20.253608 -0.001775 36 C 6.0000 0 12.011 -3.074354 20.439479 -0.006599 37 C 6.0000 0 12.011 -9.909430 18.179346 -0.007932 38 C 6.0000 0 12.011 -13.856913 15.426036 -0.006467 39 C 6.0000 0 12.011 -18.327756 9.784576 -0.001914 40 C 6.0000 0 12.011 -19.344942 7.599482 -0.000277 41 C 6.0000 0 12.011 -20.770914 0.543956 0.004220 42 C 6.0000 0 12.011 -19.681286 -6.571101 0.007207 43 C 6.0000 0 12.011 -16.222143 -12.884082 0.006897 44 C 6.0000 0 12.011 -10.818341 -17.640824 0.003260 45 C 6.0000 0 12.011 -4.119557 -20.277180 -0.001754 46 C 6.0000 0 12.011 3.076167 -20.471283 -0.006471 47 C 6.0000 0 12.011 7.721964 -19.215335 -0.007835 48 C 6.0000 0 12.011 13.840193 -15.421741 -0.006412 49 C 6.0000 0 12.011 18.299093 -9.769943 -0.002051 50 C 6.0000 0 12.011 19.317479 -7.585425 -0.000441 51 C 6.0000 0 12.011 20.763513 -0.533535 0.004127 52 C 6.0000 0 12.011 19.699885 6.585230 0.007233 53 C 6.0000 0 12.011 16.248116 12.901336 0.006983 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.809817090457 0.00000000 0.00000000 C 2 1 0 3.809540100873 160.19474428 0.00000000 C 3 2 1 3.809066416040 159.98688676 0.02661774 C 4 3 2 3.809049017372 159.83366449 0.03238992 C 5 4 3 3.809264012804 159.85076039 359.97575637 C 6 5 4 5.058994903801 156.58924645 359.97068572 C 7 6 5 3.809416157394 156.69287242 359.97425249 C 8 7 6 6.291425291040 153.40946851 359.94433907 C 9 8 7 3.809551026385 153.30504827 0.00000000 C 10 9 8 3.809579208588 160.09810551 0.05645730 C 11 10 9 3.809376648070 160.12938680 0.02621139 C 12 11 10 3.809357610528 160.05736729 0.03313059 C 13 12 11 3.809246510787 159.93525664 359.97564601 C 14 13 12 5.058126557657 156.44108364 359.97421147 C 15 14 13 3.809221406139 156.43232165 359.97435165 C 16 15 14 2.546734789655 163.38693161 359.94419606 C 1 2 3 1.275592556107 6.55211057 180.00701474 C 17 16 15 1.275490670325 170.03344102 0.00000000 C 15 14 13 1.275465940101 163.10210184 0.00000000 C 14 13 12 1.275404975639 166.55290223 0.00000000 C 13 12 11 1.275555844105 166.63767243 0.00000000 C 12 11 10 1.275650021305 166.74709887 0.03115376 C 11 10 9 1.275416434471 166.75608448 0.00000000 C 10 9 8 1.275525432667 166.70496644 0.04954870 C 9 8 7 1.275603326178 159.92285553 0.00000000 C 9 8 7 2.546784363447 10.00967783 179.99087643 C 8 7 6 1.275498380607 166.77643726 359.95152789 C 7 6 5 1.275450130735 163.32165232 0.00000000 C 6 5 4 1.275399228764 166.60417243 0.00000000 C 5 4 3 1.275564165862 166.55433369 0.00000000 C 4 3 2 1.275644359010 166.58738942 0.03040392 C 3 2 1 1.275424089919 166.66838421 0.00000000 C 2 1 18 1.275533683092 166.81998603 179.99961888 C 34 2 18 1.275487657569 173.37269342 0.00000000 C 18 1 19 1.275468964490 173.48331955 0.05713817 C 1 2 3 1.275469540840 166.79613406 0.02988482 C 16 15 14 1.275504508200 166.73063293 359.94618279 C 16 15 14 1.275526815009 6.70004143 179.95576315 C 15 14 13 1.275629133324 10.09750453 179.99004503 C 40 15 20 1.275449173509 173.31254827 0.00000000 C 22 13 23 1.275472351185 173.28320405 0.00000000 C 13 12 11 1.275487126206 6.65166218 180.00274086 C 12 11 10 1.275429140687 6.64671108 180.02405867 C 25 10 26 1.275494910273 173.41286289 0.00000000 C 26 9 8 1.275461076683 173.39290662 0.06519514 C 9 8 7 1.275470145856 13.31759742 179.99069434 C 27 9 47 1.275493962550 169.99509839 179.99997304 C 8 7 6 1.275522559427 6.65667189 179.96049476 C 7 6 5 1.275621273341 9.99271759 179.98732510 C 50 7 29 1.275441326979 173.38030817 0.00000000 C 31 5 32 1.275465791473 173.27171165 0.00000000 C 5 4 3 1.275478797972 6.70359876 180.00285265 C 4 3 2 1.275439479496 6.71574556 180.02330878 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.199510921297 0.00000000 0.00000000 C 2 1 0 7.198987486840 160.19474428 0.00000000 C 3 2 1 7.198092352233 159.98688676 0.02661774 C 4 3 2 7.198059473515 159.83366449 0.03238992 C 5 4 3 7.198465756002 159.85076039 359.97575637 C 6 5 4 9.560114881086 156.58924645 359.97068572 C 7 6 5 7.198753267610 156.69287242 359.97425249 C 8 7 6 11.889070792091 153.40946851 359.94433907 C 9 8 7 7.199008133067 153.30504827 0.00000000 C 10 9 8 7.199061389712 160.09810551 0.05645730 C 11 10 9 7.198678605807 160.12938680 0.02621139 C 12 11 10 7.198642630066 160.05736729 0.03313059 C 13 12 11 7.198432681982 159.93525664 359.97564601 C 14 13 12 9.558473944685 156.44108364 359.97421147 C 15 14 13 7.198385241073 156.43232165 359.97435165 C 16 15 14 4.812631288178 163.38693161 359.94419606 C 1 2 3 2.410520589511 6.55211057 180.00701474 C 17 16 15 2.410328053285 170.03344102 0.00000000 C 15 14 13 2.410281319936 163.10210184 0.00000000 C 14 13 12 2.410166113797 166.55290223 0.00000000 C 13 12 11 2.410451213880 166.63767243 0.00000000 C 12 11 10 2.410629182997 166.74709887 0.03115376 C 11 10 9 2.410187767853 166.75608448 0.00000000 C 10 9 8 2.410393744591 166.70496644 0.04954870 C 9 8 7 2.410540941996 159.92285553 0.00000000 C 9 8 7 4.812724969068 10.00967783 179.99087643 C 8 7 6 2.410342623608 166.77643726 359.95152789 C 7 6 5 2.410251444563 163.32165232 0.00000000 C 6 5 4 2.410155253779 166.60417243 0.00000000 C 5 4 3 2.410466939723 166.55433369 0.00000000 C 4 3 2 2.410618482811 166.58738942 0.03040392 C 3 2 1 2.410202234553 166.66838421 0.00000000 C 2 1 18 2.410409335636 166.81998603 179.99961888 C 34 2 18 2.410322360002 173.37269342 0.00000000 C 18 1 19 2.410287035202 173.48331955 0.05713817 C 1 2 3 2.410288124346 166.79613406 0.02988482 C 16 15 14 2.410354203079 166.73063293 359.94618279 C 16 15 14 2.410396356840 6.70004143 179.95576315 C 15 14 13 2.410589710435 10.09750453 179.99004503 C 40 15 20 2.410249635667 173.31254827 0.00000000 C 22 13 23 2.410293435129 173.28320405 0.00000000 C 13 12 11 2.410321355871 6.65166218 180.00274086 C 12 11 10 2.410211779120 6.64671108 180.02405867 C 25 10 26 2.410336065626 173.41286289 0.00000000 C 26 9 8 2.410272129407 173.39290662 0.06519514 C 9 8 7 2.410289267661 13.31759742 179.99069434 C 27 9 47 2.410334274690 169.99509839 179.99997304 C 8 7 6 2.410388314956 6.65667189 179.96049476 C 7 6 5 2.410574857219 9.99271759 179.98732510 C 50 7 29 2.410234807876 173.38030817 0.00000000 C 31 5 32 2.410281039068 173.27171165 0.00000000 C 5 4 3 2.410305617789 6.70359876 180.00285265 C 4 3 2 2.410231316638 6.71574556 180.02330878 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29118 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71658 la=0 lb=0: 8316 shell pairs la=1 lb=0: 11502 shell pairs la=1 lb=1: 4062 shell pairs la=2 lb=0: 2862 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.18 MB left = 7453.82 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.561007743843 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.466e-10 Time for diagonalization ... 0.146 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.961e-06 Time for construction of square roots ... 0.156 sec Total time needed ... 0.317 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327333 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 95.4 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 (C54.en.tmp) **** Finished Guess after 12.0 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -2055.8260252575655613 0.00e+00 3.23e-04 6.11e-04 2.07e-04 1.9 *** Restarting incremental Fock matrix formation *** 2 -2055.8262406435824232 -2.15e-04 8.45e-05 1.52e-04 2.08e-04 1.2 3 -2055.8262440758553566 -3.43e-06 5.43e-05 1.62e-04 6.05e-05 1.1 4 -2055.8262427580457370 1.32e-06 3.39e-05 1.02e-04 1.58e-04 1.2 5 -2055.8262443098328731 -1.55e-06 1.51e-05 9.87e-05 1.20e-05 1.7 6 -2055.8262442364984963 7.33e-08 1.08e-05 6.93e-05 1.89e-05 1.3 7 -2055.8262443416952010 -1.05e-07 4.97e-06 2.06e-05 4.05e-06 1.3 8 -2055.8262443326975699 9.00e-09 3.34e-06 1.28e-05 8.14e-06 1.4 9 -2055.8262443447756596 -1.21e-08 2.29e-06 1.01e-05 2.41e-06 1.5 10 -2055.8262443421308490 2.64e-09 1.67e-06 7.88e-06 5.28e-06 1.5 11 -2055.8262443453932065 -3.26e-09 8.35e-07 4.17e-06 6.17e-07 1.5 12 -2055.8262443451576473 2.36e-10 5.73e-07 2.75e-06 1.29e-06 2.3 13 -2055.8262443454905224 -3.33e-10 2.22e-07 9.85e-07 1.44e-07 1.6 14 -2055.8262443454668755 2.36e-11 1.49e-07 6.64e-07 3.29e-07 1.7 15 -2055.8262443454977983 -3.09e-11 1.08e-07 5.47e-07 6.53e-08 2.2 16 -2055.8262443454923414 5.46e-12 6.96e-08 3.70e-07 1.28e-07 1.9 17 -2055.8262443455032553 -1.09e-11 5.08e-08 1.17e-07 1.75e-08 2.4 18 -2055.8262443455087123 -5.46e-12 2.72e-08 7.41e-08 3.84e-08 1.9 19 -2055.8262443454941604 1.46e-11 3.25e-08 5.78e-08 5.82e-09 2.9 20 -2055.8262443455050743 -1.09e-11 1.64e-08 3.10e-08 1.32e-08 9.9 21 -2055.8262443455023458 2.73e-12 4.88e-09 9.68e-09 3.16e-09 2.1 *** Restarting incremental Fock matrix formation *** 22 -2055.8262443454923414 1.00e-11 6.42e-09 1.27e-08 2.81e-09 2.3 23 -2055.8262443454977983 -5.46e-12 5.56e-09 1.20e-08 2.13e-09 2.4 24 -2055.8262443454859749 1.18e-11 5.98e-09 1.10e-08 1.61e-09 2.3 25 -2055.8262443454932509 -7.28e-12 6.57e-09 1.20e-08 1.42e-09 2.3 26 -2055.8262443454923414 9.09e-13 1.99e-09 4.44e-09 1.72e-09 2.6 27 -2055.8262443454868844 5.46e-12 6.53e-10 9.99e-10 1.47e-09 2.5 28 -2055.8262443454923414 -5.46e-12 0.00e+00 0.00e+00 9.99e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 29 -2055.8262443454923414 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 29 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82624434549234 Eh -55941.87614 eV Components: Nuclear Repulsion : 3316.56100774384322 Eh 90248.21315 eV Electronic Energy : -5372.38725208933465 Eh -146190.08929 eV One Electron Energy: -9351.38324092433686 Eh -254464.07469 eV Two Electron Energy: 3978.99598883500175 Eh 108273.98540 eV Virial components: Potential Energy : -4103.15986340137897 Eh -111652.65619 eV Kinetic Energy : 2047.33361905588663 Eh 55710.78006 eV Virial Ratio : 2.00414813941927 DFT components: N(Alpha) : 161.999999548456 electrons N(Beta) : 161.999999548456 electrons N(Total) : 323.999999096913 electrons E(X) : -280.287281996620 Eh E(C) : -10.570916051493 Eh E(XC) : -290.858198048114 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.0252e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9906e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 Total SCF time: 0 days 0 hours 1 min 12 sec Finished LeanSCF after 72.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 67.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Property integrals calculated in 0.2 sec Maximum memory used throughout the entire PROPINT-calculation: 62.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.020640688 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811567 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.844073467323 ------------------------- -------------------- ************************************************************ * 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 : -0.000000694 0.000022048 -0.000000022 2 C : 0.000006812 0.000021020 0.000000003 3 C : 0.000013701 0.000017625 0.000000019 4 C : 0.000019071 0.000011928 0.000000034 5 C : 0.000022001 0.000004613 0.000000024 6 C : 0.000022164 -0.000003217 0.000000009 7 C : 0.000018248 -0.000012757 -0.000000010 8 C : 0.000012784 -0.000018166 -0.000000033 9 C : 0.000000695 -0.000022328 -0.000000021 10 C : -0.000006928 -0.000021101 0.000000002 11 C : -0.000013659 -0.000017450 0.000000018 12 C : -0.000018848 -0.000011801 0.000000033 13 C : -0.000021888 -0.000004671 0.000000023 14 C : -0.000022302 0.000003161 0.000000010 15 C : -0.000018438 0.000012934 -0.000000009 16 C : -0.000012723 0.000018240 -0.000000034 17 C : -0.000008170 0.000020608 -0.000000039 18 C : 0.000001834 0.000021939 -0.000000011 19 C : -0.000005728 0.000021370 -0.000000037 20 C : -0.000016711 0.000014919 -0.000000017 21 C : -0.000021803 0.000005760 0.000000007 22 C : -0.000022326 -0.000002095 0.000000018 23 C : -0.000020153 -0.000009568 0.000000033 24 C : -0.000015587 -0.000015768 0.000000025 25 C : -0.000009297 -0.000020119 0.000000008 26 C : -0.000001895 -0.000022182 -0.000000010 27 C : 0.000005837 -0.000021559 -0.000000036 28 C : 0.000010630 -0.000019592 -0.000000036 29 C : 0.000016613 -0.000014747 -0.000000017 30 C : 0.000021605 -0.000005766 0.000000005 31 C : 0.000022357 0.000002010 0.000000018 32 C : 0.000020374 0.000009630 0.000000034 33 C : 0.000015693 0.000015950 0.000000026 34 C : 0.000009214 0.000020155 0.000000008 35 C : 0.000011516 0.000019010 0.000000013 36 C : 0.000004348 0.000021633 -0.000000003 37 C : -0.000003219 0.000021819 -0.000000032 38 C : -0.000010522 0.000019580 -0.000000038 39 C : -0.000014827 0.000016722 -0.000000028 40 C : -0.000019844 0.000010689 -0.000000002 41 C : -0.000021012 0.000008298 0.000000003 42 C : -0.000022449 0.000000526 0.000000014 43 C : -0.000021133 -0.000007163 0.000000030 44 C : -0.000017341 -0.000013890 0.000000030 45 C : -0.000011560 -0.000018916 0.000000013 46 C : -0.000004448 -0.000021784 -0.000000003 47 C : 0.000003281 -0.000022071 -0.000000031 48 C : 0.000008295 -0.000020710 -0.000000038 49 C : 0.000014811 -0.000016578 -0.000000027 50 C : 0.000019620 -0.000010564 -0.000000004 51 C : 0.000020778 -0.000008236 0.000000001 52 C : 0.000022391 -0.000000609 0.000000014 53 C : 0.000021309 0.000007155 0.000000030 54 C : 0.000017521 0.000014063 0.000000031 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 ... 0.0001639188 RMS gradient ... 0.0000128787 MAX gradient ... 0.0000224488 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000117583 0.000072471 -0.000000347 2 C : 0.000045262 -0.000012173 -0.000001081 3 C : 0.000173344 -0.000081511 -0.000001821 4 C : -0.000101192 0.000114515 0.000000465 5 C : 0.000032940 -0.000016378 -0.000002021 6 C : -0.000003102 -0.000162974 -0.000000909 7 C : -0.000055813 -0.000126563 0.000000591 8 C : -0.000092618 0.000054641 -0.000000647 9 C : 0.000123269 -0.000105143 -0.000000373 10 C : -0.000066443 -0.000031453 -0.000000985 11 C : -0.000140849 0.000121547 -0.000001892 12 C : 0.000121868 -0.000110118 0.000000427 13 C : -0.000035540 0.000028529 -0.000002023 14 C : -0.000003739 0.000171751 -0.000000888 15 C : 0.000014749 0.000150300 0.000000580 16 C : 0.000092407 -0.000057631 -0.000000691 17 C : 0.000063771 0.000021509 -0.000000304 18 C : 0.000122691 -0.000081979 0.000003109 19 C : -0.000084139 -0.000000350 -0.000000411 20 C : -0.000012829 -0.000105204 0.000002271 21 C : -0.000057840 -0.000284619 0.000000457 22 C : -0.000033129 0.000035614 -0.000000013 23 C : -0.000145126 0.000124571 0.000001040 24 C : 0.000169003 -0.000126814 0.000001417 25 C : 0.000008861 0.000054719 0.000000916 26 C : -0.000131798 0.000067315 0.000003008 27 C : 0.000086966 -0.000002662 -0.000000392 28 C : 0.000095854 -0.000014213 0.000000502 29 C : 0.000030899 0.000094412 0.000002253 30 C : 0.000062245 0.000283256 0.000000349 31 C : 0.000041738 -0.000045744 -0.000000027 32 C : 0.000149000 -0.000116417 0.000001041 33 C : -0.000185005 0.000107618 0.000001334 34 C : 0.000027888 -0.000017427 0.000000956 35 C : -0.000094725 0.000031588 -0.000000037 36 C : -0.000097179 0.000045959 0.000000169 37 C : 0.000111775 -0.000055897 -0.000002715 38 C : -0.000090020 0.000011673 0.000000521 39 C : -0.000029406 0.000063397 -0.000002882 40 C : -0.000011995 -0.000141672 0.000000279 41 C : 0.000035918 0.000255442 0.000000040 42 C : 0.000052820 -0.000114695 0.000000443 43 C : 0.000092809 -0.000048998 0.000001640 44 C : -0.000099419 0.000066878 -0.000000071 45 C : 0.000062417 -0.000073167 -0.000000053 46 C : 0.000111080 -0.000007231 0.000000115 47 C : -0.000114976 0.000064458 -0.000002595 48 C : -0.000065085 -0.000020306 -0.000000309 49 C : 0.000022747 -0.000054036 -0.000002659 50 C : 0.000020620 0.000135508 0.000000067 51 C : -0.000046565 -0.000254917 -0.000000044 52 C : -0.000056601 0.000112993 0.000000643 53 C : -0.000100101 0.000040280 0.000001634 54 C : 0.000099875 -0.000060650 -0.000000075 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000002434 0.0000000835 -0.0000708460 Norm of the Cartesian gradient ... 0.0010426550 RMS gradient ... 0.0000819187 MAX gradient ... 0.0002846189 ------- TIMINGS ------- Total SCF gradient time .... 1.290 sec Densities .... 0.032 sec ( 2.5%) One electron gradient .... 0.078 sec ( 6.0%) RI-J Coulomb gradient .... 0.376 sec ( 29.2%) XC gradient .... 0.692 sec ( 53.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 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 .... 54 Number of internal coordinates .... 176 Current Energy .... -2055.844073467 Eh Current gradient norm .... 0.001042655 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 .... 0.999981942 Lowest eigenvalues of augmented Hessian: -0.000000958 0.000102194 0.007021385 0.009999793 0.009999989 Length of the computed step .... 0.006009688 The final length of the internal step .... 0.006009688 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004529973 Transforming coordinates: Iter 0: RMS(Cart)= 0.0051777055 RMS(Int)= 0.0004527074 Iter 5: RMS(Cart)= 0.0000000892 RMS(Int)= 0.0000000487 done Storing new coordinates .... done The predicted energy change is .... -0.000000479 Previously predicted energy change .... -0.000001993 Actually observed energy change .... -0.000002415 Ratio of predicted to observed change .... 1.211267404 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000024146 0.0000050000 YES RMS gradient 0.0000449333 0.0001000000 YES MAX gradient 0.0001877482 0.0003000000 YES RMS step 0.0004529973 0.0020000000 YES MAX step 0.0025650018 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.02 Max(Dihed) 0.06 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 3,C 0) 10.9731 0.000000 0.0002 10.9733 2. B(C 6,C 0) 19.5754 -0.000013 0.0014 19.5767 3. B(C 6,C 3) 12.0480 0.000004 -0.0005 12.0474 4. B(C 13,C 3) 20.6614 0.000012 -0.0009 20.6605 5. B(C 13,C 6) 21.3818 -0.000000 0.0009 21.3826 6. B(C 13,C 0) 14.0966 -0.000007 0.0002 14.0968 7. B(C 17,C 0) 1.2756 0.000061 -0.0001 1.2755 8. B(C 18,C 16) 1.2755 -0.000032 0.0001 1.2755 9. B(C 19,C 14) 1.2755 -0.000064 0.0000 1.2755 10. B(C 20,C 13) 1.2754 -0.000101 0.0001 1.2755 11. B(C 21,C 12) 1.2756 -0.000020 -0.0000 1.2755 12. B(C 22,C 11) 1.2757 0.000114 -0.0002 1.2755 13. B(C 23,C 10) 1.2754 -0.000138 0.0001 1.2755 14. B(C 24,C 6) 14.1029 -0.000013 0.0013 14.1042 15. B(C 24,C 3) 21.0105 0.000006 -0.0009 21.0095 16. B(C 24,C 0) 21.2930 -0.000008 0.0004 21.2934 17. B(C 24,C 13) 13.1023 0.000015 -0.0006 13.1017 18. B(C 24,C 9) 1.2755 -0.000011 0.0000 1.2756 19. B(C 25,C 8) 1.2756 0.000067 -0.0001 1.2755 20. B(C 27,C 7) 1.2755 -0.000038 0.0001 1.2755 21. B(C 28,C 6) 1.2755 -0.000068 0.0000 1.2755 22. B(C 29,C 5) 1.2754 -0.000106 0.0001 1.2755 23. B(C 30,C 4) 1.2756 -0.000007 -0.0000 1.2755 24. B(C 31,C 3) 1.2756 0.000115 -0.0002 1.2755 25. B(C 32,C 2) 1.2754 -0.000132 0.0001 1.2755 26. B(C 33,C 1) 1.2755 -0.000010 0.0000 1.2756 27. B(C 34,C 33) 1.2755 -0.000042 0.0000 1.2755 28. B(C 34,C 2) 1.2755 0.000055 -0.0000 1.2755 29. B(C 35,C 17) 1.2755 -0.000067 0.0001 1.2755 30. B(C 35,C 1) 1.2755 0.000036 -0.0000 1.2755 31. B(C 36,C 18) 1.2756 0.000051 -0.0001 1.2755 32. B(C 36,C 0) 1.2755 -0.000054 0.0001 1.2755 33. B(C 37,C 16) 1.2756 0.000035 -0.0001 1.2755 34. B(C 37,C 15) 1.2755 -0.000036 0.0000 1.2756 35. B(C 38,C 19) 1.2756 0.000024 -0.0000 1.2756 36. B(C 38,C 15) 1.2755 0.000006 -0.0000 1.2755 37. B(C 39,C 14) 1.2756 0.000067 -0.0001 1.2756 38. B(C 40,C 39) 1.2754 -0.000064 0.0001 1.2755 39. B(C 40,C 20) 1.2757 0.000188 -0.0001 1.2756 40. B(C 41,C 21) 1.2755 -0.000057 0.0000 1.2755 41. B(C 41,C 13) 1.2756 0.000058 -0.0001 1.2755 42. B(C 42,C 22) 1.2755 -0.000061 0.0001 1.2756 43. B(C 42,C 12) 1.2755 0.000017 -0.0000 1.2754 44. B(C 43,C 23) 1.2756 0.000071 -0.0001 1.2755 45. B(C 43,C 11) 1.2754 -0.000044 0.0001 1.2755 46. B(C 44,C 24) 1.2755 -0.000044 0.0000 1.2755 47. B(C 44,C 10) 1.2756 0.000047 -0.0000 1.2755 48. B(C 45,C 25) 1.2755 -0.000067 0.0001 1.2755 49. B(C 45,C 9) 1.2755 0.000042 -0.0000 1.2755 50. B(C 46,C 26) 1.2756 0.000054 -0.0001 1.2755 51. B(C 46,C 8) 1.2755 -0.000053 0.0001 1.2755 52. B(C 47,C 27) 1.2756 0.000037 -0.0001 1.2755 53. B(C 47,C 26) 1.2755 -0.000031 0.0001 1.2756 54. B(C 48,C 28) 1.2756 0.000024 0.0000 1.2756 55. B(C 48,C 7) 1.2755 0.000007 -0.0000 1.2755 56. B(C 49,C 6) 1.2756 0.000059 -0.0001 1.2756 57. B(C 50,C 49) 1.2754 -0.000071 0.0001 1.2755 58. B(C 50,C 29) 1.2757 0.000183 -0.0001 1.2756 59. B(C 51,C 30) 1.2755 -0.000055 0.0000 1.2755 60. B(C 51,C 5) 1.2756 0.000058 -0.0001 1.2755 61. B(C 52,C 31) 1.2755 -0.000053 0.0001 1.2756 62. B(C 52,C 4) 1.2755 0.000018 -0.0000 1.2754 63. B(C 53,C 32) 1.2756 0.000076 -0.0001 1.2755 64. B(C 53,C 3) 1.2754 -0.000034 0.0001 1.2755 65. A(C 17,C 0,C 36) 173.35 -0.000077 -0.00 173.35 66. L(C 33,C 1,C 35,C 17, 2) 180.00 0.000003 -0.00 180.00 67. L(C 33,C 1,C 35,C 17, 1) 173.41 -0.000006 -0.01 173.40 68. L(C 32,C 2,C 34,C 33, 2) 180.00 0.000001 -0.00 180.00 69. L(C 32,C 2,C 34,C 33, 1) 173.29 -0.000027 0.01 173.30 70. L(C 31,C 3,C 53,C 52, 1) 173.30 0.000025 -0.00 173.30 71. L(C 31,C 3,C 53,C 52, 2) 180.00 0.000001 -0.00 180.00 72. L(C 30,C 4,C 52,C 51, 2) 180.00 0.000001 -0.00 180.00 73. L(C 30,C 4,C 52,C 51, 1) 173.26 -0.000026 -0.00 173.26 74. A(C 29,C 5,C 51) 173.28 -0.000007 -0.01 173.28 75. A(C 28,C 6,C 49) 173.31 -0.000034 0.01 173.32 76. A(C 27,C 7,C 48) 173.43 0.000105 -0.02 173.41 77. A(C 25,C 8,C 46) 173.24 -0.000099 0.01 173.25 78. L(C 24,C 9,C 45,C 25, 2) 180.00 0.000003 -0.00 180.00 79. L(C 24,C 9,C 45,C 25, 1) 173.33 -0.000037 0.00 173.33 80. L(C 23,C 10,C 44,C 24, 1) 173.38 0.000012 -0.00 173.38 81. L(C 23,C 10,C 44,C 24, 2) 180.00 0.000001 -0.00 180.00 82. L(C 22,C 11,C 43,C 42, 2) 180.00 0.000001 -0.00 180.00 83. L(C 22,C 11,C 43,C 42, 1) 173.39 0.000024 -0.01 173.38 84. L(C 21,C 12,C 42,C 41, 1) 173.29 -0.000022 -0.00 173.29 85. L(C 21,C 12,C 42,C 41, 2) 180.00 0.000001 -0.00 180.00 86. A(C 20,C 13,C 41) 173.24 0.000018 -0.00 173.24 87. A(C 19,C 14,C 39) 173.20 -0.000080 0.02 173.22 88. A(C 37,C 15,C 38) 173.43 0.000104 -0.02 173.41 89. L(C 18,C 16,C 37,C 36, 1) 173.38 -0.000005 -0.01 173.37 90. L(C 18,C 16,C 37,C 36, 2) 180.00 -0.000001 -0.00 180.00 91. L(C 0,C 17,C 35,C 1, 2) 180.00 0.000000 -0.00 180.00 92. L(C 0,C 17,C 35,C 1, 1) 173.48 0.000039 -0.01 173.48 93. A(C 16,C 18,C 36) 173.37 -0.000004 0.00 173.37 94. A(C 14,C 19,C 38) 173.36 0.000023 -0.01 173.35 95. A(C 13,C 20,C 40) 173.29 0.000003 0.01 173.29 96. A(C 12,C 21,C 41) 173.28 -0.000019 0.01 173.29 97. A(C 11,C 22,C 42) 173.27 -0.000055 0.01 173.28 98. A(C 10,C 23,C 43) 173.39 0.000029 -0.02 173.38 99. L(C 9,C 24,C 44,C 10, 2) 180.00 0.000003 0.00 180.00 100. L(C 9,C 24,C 44,C 10, 1) 173.41 0.000035 -0.00 173.41 101. L(C 8,C 25,C 45,C 9, 2) 180.00 0.000000 -0.00 180.00 102. L(C 8,C 25,C 45,C 9, 1) 173.39 0.000022 0.00 173.40 103. A(C 46,C 26,C 47) 173.30 -0.000015 0.01 173.31 104. L(C 7,C 27,C 47,C 48, 2) 180.00 0.000001 0.00 180.00 105. L(C 7,C 27,C 47,C 48, 1) 173.29 -0.000024 0.02 173.31 106. A(C 6,C 28,C 48) 173.40 0.000029 -0.02 173.38 107. A(C 5,C 29,C 50) 173.34 -0.000008 -0.00 173.34 108. A(C 4,C 30,C 51) 173.27 -0.000037 0.01 173.28 109. A(C 3,C 31,C 52) 173.20 -0.000059 0.01 173.21 110. A(C 2,C 32,C 53) 173.35 0.000040 -0.01 173.34 111. L(C 1,C 33,C 34,C 2, 1) 173.37 0.000007 0.01 173.38 112. L(C 1,C 33,C 34,C 2, 2) 180.00 0.000003 0.00 180.00 113. A(C 2,C 34,C 33) 173.38 0.000017 -0.01 173.37 114. A(C 1,C 35,C 17) 173.38 -0.000017 0.00 173.38 115. L(C 0,C 36,C 18,C 16, 2) 180.00 -0.000002 0.00 180.00 116. L(C 0,C 36,C 18,C 16, 1) 173.46 0.000045 -0.01 173.45 117. L(C 15,C 37,C 16,C 38, 2) 180.00 0.000001 0.00 180.00 118. L(C 15,C 37,C 16,C 38, 1) 173.31 -0.000015 0.01 173.33 119. L(C 15,C 38,C 19,C 37, 2) 180.00 -0.000001 0.00 180.00 120. L(C 15,C 38,C 19,C 37, 1) 173.27 -0.000016 0.02 173.29 121. A(C 14,C 39,C 40) 173.31 -0.000004 -0.02 173.30 122. A(C 20,C 40,C 39) 173.19 -0.000064 0.01 173.20 123. A(C 13,C 41,C 21) 173.33 0.000067 -0.00 173.33 124. A(C 12,C 42,C 22) 173.39 0.000046 -0.00 173.38 125. A(C 11,C 43,C 23) 173.33 -0.000015 0.01 173.34 126. A(C 10,C 44,C 24) 173.35 -0.000012 -0.00 173.35 127. A(C 9,C 45,C 25) 173.36 0.000009 0.00 173.36 128. L(C 8,C 46,C 26,C 47, 2) 180.00 -0.000001 0.00 180.00 129. L(C 8,C 46,C 26,C 47, 1) 173.38 0.000041 0.00 173.39 130. L(C 26,C 47,C 27,C 46, 2) 180.00 -0.000001 -0.00 180.00 131. L(C 26,C 47,C 27,C 46, 1) 173.34 -0.000013 0.00 173.34 132. L(C 7,C 48,C 28,C 27, 2) 180.00 -0.000001 0.00 180.00 133. L(C 7,C 48,C 28,C 27, 1) 173.32 0.000002 0.01 173.33 134. A(C 6,C 49,C 50) 173.38 0.000012 -0.02 173.36 135. A(C 29,C 50,C 49) 173.27 -0.000051 -0.00 173.27 136. A(C 5,C 51,C 30) 173.35 0.000050 -0.00 173.34 137. A(C 4,C 52,C 31) 173.35 0.000055 -0.00 173.34 138. A(C 3,C 53,C 32) 173.25 -0.000013 0.01 173.26 139. D(C 18,C 16,C 15,C 38) -0.01 -0.000001 0.01 0.01 140. D(C 16,C 18,C 0,C 17) 0.02 0.000010 -0.04 -0.02 141. D(C 14,C 19,C 15,C 37) -0.04 -0.000009 0.06 0.02 142. D(C 38,C 19,C 14,C 39) -0.01 -0.000006 0.01 0.00 143. D(C 40,C 20,C 13,C 41) -0.00 -0.000006 0.01 0.00 144. D(C 47,C 26,C 8,C 25) 0.02 0.000010 -0.04 -0.01 145. D(C 7,C 27,C 26,C 46) -0.01 0.000001 0.01 0.00 146. D(C 6,C 28,C 7,C 27) -0.04 -0.000008 0.06 0.02 147. D(C 48,C 28,C 6,C 49) -0.00 -0.000006 0.01 0.00 148. D(C 50,C 29,C 5,C 51) -0.01 -0.000006 0.01 0.00 149. D(C 33,C 34,C 32,C 53) 0.02 0.000009 -0.04 -0.02 150. D(C 2,C 34,C 1,C 35) 0.01 0.000006 -0.03 -0.01 151. D(C 17,C 35,C 33,C 34) 0.01 0.000006 -0.02 -0.01 152. D(C 1,C 35,C 0,C 36) 0.03 0.000012 -0.05 -0.02 153. D(C 15,C 37,C 18,C 36) -0.01 0.000001 0.01 0.00 154. D(C 40,C 39,C 14,C 19) -0.01 -0.000007 0.02 0.01 155. D(C 20,C 40,C 39,C 14) -0.01 -0.000007 0.01 0.00 156. D(C 39,C 40,C 20,C 13) -0.00 -0.000007 0.00 0.00 157. D(C 13,C 41,C 21,C 12) -0.01 -0.000005 0.01 0.00 158. D(C 21,C 41,C 13,C 20) -0.01 -0.000006 0.01 0.00 159. D(C 12,C 42,C 22,C 11) -0.00 -0.000001 0.00 -0.00 160. D(C 22,C 42,C 21,C 41) -0.03 -0.000005 0.04 0.01 161. D(C 11,C 43,C 23,C 10) 0.00 0.000004 -0.00 -0.00 162. D(C 23,C 43,C 22,C 42) 0.01 0.000004 -0.01 -0.00 163. D(C 24,C 44,C 23,C 43) 0.02 0.000009 -0.04 -0.02 164. D(C 10,C 44,C 9,C 45) 0.01 0.000006 -0.03 -0.01 165. D(C 25,C 45,C 24,C 44) 0.01 0.000006 -0.02 -0.01 166. D(C 9,C 45,C 8,C 46) 0.03 0.000011 -0.05 -0.02 167. D(C 26,C 47,C 7,C 48) -0.01 -0.000000 0.01 0.01 168. D(C 50,C 49,C 6,C 28) -0.01 -0.000007 0.01 0.00 169. D(C 49,C 50,C 29,C 5) -0.00 -0.000007 0.00 0.00 170. D(C 29,C 50,C 49,C 6) -0.01 -0.000007 0.01 0.00 171. D(C 5,C 51,C 30,C 4) -0.01 -0.000005 0.01 0.00 172. D(C 30,C 51,C 5,C 29) -0.01 -0.000006 0.02 0.01 173. D(C 4,C 52,C 31,C 3) -0.00 -0.000001 0.00 -0.00 174. D(C 31,C 52,C 30,C 51) -0.03 -0.000005 0.04 0.01 175. D(C 3,C 53,C 32,C 2) 0.00 0.000004 -0.00 -0.00 176. D(C 32,C 53,C 31,C 52) 0.01 0.000004 -0.01 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.298 %) Internal coordinates : 0.000 s ( 0.641 %) B/P matrices and projection : 0.005 s (48.135 %) Hessian update/contruction : 0.001 s ( 6.122 %) Making the step : 0.003 s (24.181 %) Converting the step to Cartesian: 0.000 s ( 3.801 %) Storing new data : 0.000 s ( 0.370 %) Checking convergence : 0.000 s ( 1.264 %) Final printing : 0.002 s (15.178 %) Total time : 0.011 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 24 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.356661 10.930655 0.001929 C 3.415235 10.394844 0.000248 C 6.782185 8.612642 -0.001443 C 9.336145 5.786518 -0.002498 C 10.759813 2.253638 -0.002276 C 10.879785 -1.553687 -0.001130 C 9.015919 -6.256651 0.001007 C 6.325014 -8.953097 0.002399 C 0.357422 -10.946301 0.001915 C -3.413147 -10.402946 0.000255 C -6.773610 -8.608504 -0.001411 C -9.323322 -5.778176 -0.002458 C -10.754170 -2.247888 -0.002277 C -10.887167 1.558997 -0.001175 C -9.028787 6.263313 0.000994 C -6.330182 8.951790 0.002427 C -4.087219 10.158040 0.002721 C 0.918406 10.896608 0.001395 C -2.876216 10.558652 0.002623 C -8.235893 7.262424 0.001544 C -10.633976 2.809095 -0.000679 C -10.947109 -0.987021 -0.001988 C -9.936794 -4.659924 -0.002542 C -7.731111 -7.765803 -0.001880 C -4.599999 -9.935606 -0.000336 C -0.917621 -10.911028 0.001388 C 2.876437 -10.571195 0.002596 C 5.241134 -9.625576 0.002620 C 8.225278 -7.257532 0.001539 C 10.623361 -2.803118 -0.000629 C 10.948468 0.992122 -0.001971 C 9.948530 4.667673 -0.002573 C 7.741720 7.772247 -0.001921 C 4.603873 9.932056 -0.000350 C 5.731224 9.335399 -0.000917 C 2.181368 10.717937 0.000832 C -1.627103 10.816718 0.002358 C -5.243851 9.620309 0.002651 C -7.332545 8.163003 0.002058 C -9.698278 5.177561 0.000424 C -10.236441 4.021149 -0.000142 C -10.991367 0.287713 -0.001617 C -10.415219 -3.477467 -0.002481 C -8.585055 -6.818302 -0.002232 C -5.725356 -9.335187 -0.000895 C -2.180152 -10.729359 0.000832 C 1.627790 -10.831514 0.002336 C 4.086323 -10.167204 0.002690 C 7.324527 -8.160706 0.002038 C 9.684850 -5.170563 0.000455 C 10.223645 -4.014453 -0.000097 C 10.988167 -0.282757 -0.001585 C 10.424374 3.484173 -0.002497 C 8.597360 6.826286 -0.002276 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.673992 20.655945 0.003646 1 C 6.0000 0 12.011 6.453859 19.643409 0.000469 2 C 6.0000 0 12.011 12.816473 16.275535 -0.002727 3 C 6.0000 0 12.011 17.642757 10.934934 -0.004721 4 C 6.0000 0 12.011 20.333099 4.258759 -0.004302 5 C 6.0000 0 12.011 20.559814 -2.936042 -0.002136 6 C 6.0000 0 12.011 17.037619 -11.823357 0.001903 7 C 6.0000 0 12.011 11.952544 -16.918901 0.004534 8 C 6.0000 0 12.011 0.675429 -20.685512 0.003620 9 C 6.0000 0 12.011 -6.449913 -19.658720 0.000482 10 C 6.0000 0 12.011 -12.800269 -16.267714 -0.002667 11 C 6.0000 0 12.011 -17.618526 -10.919170 -0.004646 12 C 6.0000 0 12.011 -20.322436 -4.247894 -0.004304 13 C 6.0000 0 12.011 -20.573763 2.946078 -0.002221 14 C 6.0000 0 12.011 -17.061935 11.835946 0.001878 15 C 6.0000 0 12.011 -11.962311 16.916431 0.004587 16 C 6.0000 0 12.011 -7.723725 19.195913 0.005142 17 C 6.0000 0 12.011 1.735536 20.591604 0.002636 18 C 6.0000 0 12.011 -5.435261 19.952962 0.004957 19 C 6.0000 0 12.011 -15.563582 13.723993 0.002919 20 C 6.0000 0 12.011 -20.095303 5.308420 -0.001283 21 C 6.0000 0 12.011 -20.687038 -1.865200 -0.003756 22 C 6.0000 0 12.011 -18.777819 -8.805979 -0.004804 23 C 6.0000 0 12.011 -14.609683 -14.675241 -0.003552 24 C 6.0000 0 12.011 -8.692739 -18.775575 -0.000635 25 C 6.0000 0 12.011 -1.734053 -20.618854 0.002623 26 C 6.0000 0 12.011 5.435678 -19.976664 0.004906 27 C 6.0000 0 12.011 9.904307 -18.189702 0.004950 28 C 6.0000 0 12.011 15.543523 -13.714747 0.002909 29 C 6.0000 0 12.011 20.075242 -5.297126 -0.001189 30 C 6.0000 0 12.011 20.689606 1.874839 -0.003724 31 C 6.0000 0 12.011 18.799996 8.820625 -0.004862 32 C 6.0000 0 12.011 14.629731 14.687419 -0.003629 33 C 6.0000 0 12.011 8.700060 18.768865 -0.000662 34 C 6.0000 0 12.011 10.830443 17.641347 -0.001733 35 C 6.0000 0 12.011 4.122188 20.253966 0.001572 36 C 6.0000 0 12.011 -3.074778 20.440635 0.004456 37 C 6.0000 0 12.011 -9.909442 18.179749 0.005010 38 C 6.0000 0 12.011 -13.856502 15.425840 0.003888 39 C 6.0000 0 12.011 -18.327090 9.784173 0.000800 40 C 6.0000 0 12.011 -19.344071 7.598870 -0.000268 41 C 6.0000 0 12.011 -20.770674 0.543700 -0.003055 42 C 6.0000 0 12.011 -19.681911 -6.571460 -0.004688 43 C 6.0000 0 12.011 -16.223402 -12.884723 -0.004218 44 C 6.0000 0 12.011 -10.819355 -17.640947 -0.001691 45 C 6.0000 0 12.011 -4.119890 -20.275549 0.001572 46 C 6.0000 0 12.011 3.076076 -20.468595 0.004415 47 C 6.0000 0 12.011 7.722031 -19.213231 0.005084 48 C 6.0000 0 12.011 13.841350 -15.421499 0.003852 49 C 6.0000 0 12.011 18.301714 -9.770948 0.000861 50 C 6.0000 0 12.011 19.319890 -7.586216 -0.000183 51 C 6.0000 0 12.011 20.764626 -0.534332 -0.002995 52 C 6.0000 0 12.011 19.699211 6.584133 -0.004719 53 C 6.0000 0 12.011 16.246655 12.899810 -0.004301 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.809763412647 0.00000000 0.00000000 C 2 1 0 3.809540931777 160.19170516 0.00000000 C 3 2 1 3.809158411179 159.99728939 0.00000000 C 4 3 2 3.808945801511 159.84424874 0.00000000 C 5 4 3 3.809214885509 159.85655965 0.00000000 C 6 5 4 5.058841150928 156.57588534 0.00000000 C 7 6 5 3.809434690209 156.67819306 0.00000000 C 8 7 6 6.291662918350 153.41063855 0.03913423 C 9 8 7 3.809517889828 153.33030771 0.00000000 C 10 9 8 3.809559360585 160.09849149 359.96475668 C 11 10 9 3.809433606127 160.11585835 0.00000000 C 12 11 10 3.809232868530 160.04877720 0.00000000 C 13 12 11 3.809208236976 159.93784261 0.00000000 C 14 13 12 5.058079155727 156.44327037 0.00000000 C 15 14 13 3.809249115970 156.44814947 0.00000000 C 16 15 14 2.546747307430 163.37876063 0.03712061 C 1 2 3 1.275521893762 6.55539816 179.99508634 C 17 16 15 1.275546650536 170.03371984 0.00000000 C 15 14 13 1.275501745948 163.12037680 0.00000000 C 14 13 12 1.275480308037 166.54952453 0.00000000 C 13 12 11 1.275543838363 166.63695573 0.00000000 C 12 11 10 1.275474890005 166.73486509 0.00000000 C 11 10 9 1.275520077545 166.75048187 0.00000000 C 10 9 8 1.275549287166 166.70736671 359.96987208 C 9 8 7 1.275530815582 159.94575043 0.00000000 C 9 8 7 2.546790603479 9.99990169 180.00760015 C 8 7 6 1.275548774560 166.75806413 0.03329531 C 7 6 5 1.275490650708 163.31244950 0.00000000 C 6 5 4 1.275473831974 166.59723514 0.00000000 C 5 4 3 1.275544875856 166.55705767 0.00000000 C 4 3 2 1.275471653203 166.58947577 0.00000000 C 3 2 1 1.275527548498 166.68023545 0.00000000 C 2 1 18 1.275552646413 166.81184463 180.00011789 C 3 2 1 1.275499123140 6.62341590 179.98979649 C 2 1 18 1.275467355812 6.58869779 0.00000000 C 19 17 16 1.275493007563 173.36823696 0.00000000 C 17 16 15 1.275520064001 3.33683183 180.00609048 C 16 15 14 1.275506010612 6.69210329 180.02926180 C 15 14 13 1.275568348400 10.10276099 180.00674671 C 40 15 20 1.275504015719 173.29736933 0.00000000 C 22 13 23 1.275502701268 173.28849587 0.00000000 C 13 12 11 1.275441331732 6.65137581 179.99805729 C 12 11 10 1.275500268646 6.64760665 179.98276776 C 11 10 9 1.275502353381 6.62931535 179.98950168 C 10 9 8 1.275469446836 6.62771814 179.96957120 C 27 9 26 1.275494528415 3.30671009 179.98667941 C 28 8 29 1.275519429347 173.31047665 0.00000000 C 8 7 6 1.275503692101 6.65234777 180.02694019 C 7 6 5 1.275561162332 10.00998539 180.00716512 C 50 7 29 1.275496550238 173.35821036 0.00000000 C 31 5 32 1.275496462691 173.27824979 0.00000000 C 5 4 3 1.275435481852 6.70016294 179.99851946 C 4 3 2 1.275508027970 6.70911109 179.98125309 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.199409484937 0.00000000 0.00000000 C 2 1 0 7.198989057021 160.19170516 0.00000000 C 3 2 1 7.198266197852 159.99728939 0.00000000 C 4 3 2 7.197864423804 159.84424874 0.00000000 C 5 4 3 7.198372918868 159.85655965 0.00000000 C 6 5 4 9.559824330266 156.57588534 0.00000000 C 7 6 5 7.198788289554 156.67819306 0.00000000 C 8 7 6 11.889519842630 153.41063855 0.03913423 C 9 8 7 7.198945514049 153.33030771 0.00000000 C 10 9 8 7.199023882422 160.09849149 359.96475668 C 11 10 9 7.198786240936 160.11585835 0.00000000 C 12 11 10 7.198406901854 160.04877720 0.00000000 C 13 12 11 7.198360354962 159.93784261 0.00000000 C 14 13 12 9.558384368021 156.44327037 0.00000000 C 15 14 13 7.198437605065 156.44814947 0.00000000 C 16 15 14 4.812654943344 163.37876063 0.03712061 C 1 2 3 2.410387057030 6.55539816 179.99508634 C 17 16 15 2.410433840554 170.03371984 0.00000000 C 15 14 13 2.410348983181 163.12037680 0.00000000 C 14 13 12 2.410308471399 166.54952453 0.00000000 C 13 12 11 2.410428526317 166.63695573 0.00000000 C 12 11 10 2.410298232802 166.73486509 0.00000000 C 11 10 9 2.410383624879 166.75048187 0.00000000 C 10 9 8 2.410438823062 166.70736671 359.96987208 C 9 8 7 2.410403916827 159.94575043 0.00000000 C 9 8 7 4.812736761020 9.99990169 180.00760015 C 8 7 6 2.410437854377 166.75806413 0.03329531 C 7 6 5 2.410328016215 163.31244950 0.00000000 C 6 5 4 2.410296233413 166.59723514 0.00000000 C 5 4 3 2.410430486894 166.55705767 0.00000000 C 4 3 2 2.410292116133 166.58947577 0.00000000 C 3 2 1 2.410397742933 166.68023545 0.00000000 C 2 1 18 2.410445171120 166.81184463 180.00011789 C 3 2 1 2.410344026791 6.62341590 179.98979649 C 2 1 18 2.410283995240 6.58869779 0.00000000 C 19 17 16 2.410332470026 173.36823696 0.00000000 C 17 16 15 2.410383599284 3.33683183 180.00609048 C 16 15 14 2.410357042228 6.69210329 180.02926180 C 15 14 13 2.410474843574 10.10276099 180.00674671 C 40 15 20 2.410353272426 173.29736933 0.00000000 C 22 13 23 2.410350788473 173.28849587 0.00000000 C 13 12 11 2.410234816857 6.65137581 179.99805729 C 12 11 10 2.410346191484 6.64760665 179.98276776 C 11 10 9 2.410350131062 6.62931535 179.98950168 C 10 9 8 2.410287946704 6.62771814 179.96957120 C 27 9 26 2.410335344020 3.30671009 179.98667941 C 28 8 29 2.410382399962 173.31047665 0.00000000 C 8 7 6 2.410352660875 6.65234777 180.02694019 C 7 6 5 2.410461263874 10.00998539 180.00716512 C 50 7 29 2.410339164711 173.35821036 0.00000000 C 31 5 32 2.410338999272 173.27824979 0.00000000 C 5 4 3 2.410223762187 6.70016294 179.99851946 C 4 3 2 2.410360854481 6.70911109 179.98125309 --------------------- 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 --------------------------------- 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 ************************************************************ * 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1620 # of shells in Aux-J ... 648 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 ( 0.2 sec) Dimension = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29118 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71658 la=0 lb=0: 8316 shell pairs la=1 lb=0: 11502 shell pairs la=1 lb=1: 4062 shell pairs la=2 lb=0: 2862 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 46.18 MB left = 7453.82 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.575221837899 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.677e-11 Time for diagonalization ... 0.143 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.961e-06 Time for construction of square roots ... 0.154 sec Total time needed ... 0.555 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 3.0000e-16 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 327336 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 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: 95.4 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 .... 1620 General Settings: Integral files IntName .... C54 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 324 Basis Dimension Dim .... 1026 Nuclear Repulsion ENuc .... 3316.5752218379 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-09 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 COSX micro iterations for RIJONX calc.... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 3.000e-16 Eh Primitive CutOff TCut .... 3.000e-16 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... All-Criteria Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-14 Eh Max Density Change TolMaxP .... 1.000e-14 RMS Density Change TolRMSP .... 1.000e-14 Orbital Gradient TolG .... 1.000e-09 Orbital Rotation angle TolX .... 1.000e-09 DIIS Error TolErr .... 1.000e-14 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: C54.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 ( 1.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** Finished Guess after 11.7 sec Maximum memory used throughout the entire GUESS-calculation: 82.5 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 -2055.8261556108277546 0.00e+00 1.73e-04 3.49e-04 1.54e-04 1.9 *** Restarting incremental Fock matrix formation *** 2 -2055.8262433590075489 -8.77e-05 3.89e-05 7.06e-05 1.55e-04 1.2 3 -2055.8262447648307898 -1.41e-06 2.26e-05 1.00e-04 1.26e-05 1.1 4 -2055.8262445993955225 1.65e-07 1.38e-05 6.29e-05 4.09e-05 1.2 5 -2055.8262448108866920 -2.11e-07 8.15e-06 4.21e-05 7.50e-06 1.2 6 -2055.8262447836555111 2.72e-08 6.08e-06 3.10e-05 1.34e-05 1.3 7 -2055.8262448200644030 -3.64e-08 3.62e-06 1.79e-05 3.24e-06 4.1 8 -2055.8262448149566808 5.11e-09 2.52e-06 1.32e-05 7.33e-06 1.7 9 -2055.8262448217487872 -6.79e-09 1.29e-06 5.85e-06 1.02e-06 1.5 10 -2055.8262448210912225 6.58e-10 9.00e-07 3.90e-06 2.03e-06 1.5 11 -2055.8262448219452381 -8.54e-10 4.84e-07 2.54e-06 3.79e-07 1.6 12 -2055.8262448218388272 1.06e-10 3.39e-07 1.67e-06 9.43e-07 1.6 13 -2055.8262448219725229 -1.34e-10 2.07e-07 8.88e-07 1.34e-07 1.7 14 -2055.8262448219388716 3.37e-11 1.43e-07 6.31e-07 3.28e-07 1.7 15 -2055.8262448219652470 -2.64e-11 6.08e-08 2.22e-07 2.43e-08 1.9 16 -2055.8262448219716134 -6.37e-12 3.50e-08 1.37e-07 5.43e-08 2.3 17 -2055.8262448219606995 1.09e-11 3.40e-08 6.86e-08 9.03e-09 2.2 18 -2055.8262448219770704 -1.64e-11 1.57e-08 3.38e-08 2.36e-08 2.0 19 -2055.8262448219679754 9.09e-12 7.84e-09 1.72e-08 3.15e-09 2.0 20 -2055.8262448219661565 1.82e-12 8.60e-09 2.02e-08 4.40e-09 2.2 21 -2055.8262448219761609 -1.00e-11 4.17e-09 8.60e-09 1.78e-09 2.1 *** Restarting incremental Fock matrix formation *** 22 -2055.8262448219679754 8.19e-12 4.41e-09 7.29e-09 1.56e-09 2.3 23 -2055.8262448219779799 -1.00e-11 9.70e-10 1.22e-09 1.04e-09 2.2 24 -2055.8262448219752514 2.73e-12 0.00e+00 0.00e+00 1.00e-09 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 25 -2055.8262448219752514 0.00e+00 0.00e+00 0.00e+00 1.00e-09 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 25 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C54.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82624482197525 Eh -55941.87615 eV Components: Nuclear Repulsion : 3316.57522183789888 Eh 90248.59994 eV Electronic Energy : -5372.40146665987413 Eh -146190.47609 eV One Electron Energy: -9351.41166536429773 Eh -254464.84816 eV Two Electron Energy: 3979.01019870442315 Eh 108274.37207 eV Virial components: Potential Energy : -4103.16096744766492 Eh -111652.68624 eV Kinetic Energy : 2047.33472262568944 Eh 55710.81009 eV Virial Ratio : 2.00414759838850 DFT components: N(Alpha) : 161.999999545437 electrons N(Beta) : 161.999999545437 electrons N(Total) : 323.999999090874 electrons E(X) : -280.287512069828 Eh E(C) : -10.570924613557 Eh E(XC) : -290.858436683385 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 1.5008e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9960e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.105117 -274.9742 1 2.0000 -10.105112 -274.9741 2 2.0000 -10.105092 -274.9735 3 2.0000 -10.105091 -274.9735 4 2.0000 -10.105081 -274.9732 5 2.0000 -10.105052 -274.9724 6 2.0000 -10.105051 -274.9724 7 2.0000 -10.104996 -274.9709 8 2.0000 -10.104996 -274.9709 9 2.0000 -10.104926 -274.9690 10 2.0000 -10.104925 -274.9690 11 2.0000 -10.104841 -274.9667 12 2.0000 -10.104840 -274.9667 13 2.0000 -10.104743 -274.9640 14 2.0000 -10.104742 -274.9640 15 2.0000 -10.104634 -274.9611 16 2.0000 -10.104632 -274.9610 17 2.0000 -10.104514 -274.9578 18 2.0000 -10.104513 -274.9578 19 2.0000 -10.104387 -274.9543 20 2.0000 -10.104386 -274.9543 21 2.0000 -10.104254 -274.9507 22 2.0000 -10.104252 -274.9507 23 2.0000 -10.104115 -274.9470 24 2.0000 -10.104114 -274.9469 25 2.0000 -10.103977 -274.9432 26 2.0000 -10.103970 -274.9430 27 2.0000 -10.103835 -274.9393 28 2.0000 -10.103828 -274.9391 29 2.0000 -10.103692 -274.9354 30 2.0000 -10.103690 -274.9354 31 2.0000 -10.103554 -274.9317 32 2.0000 -10.103552 -274.9316 33 2.0000 -10.103419 -274.9280 34 2.0000 -10.103418 -274.9280 35 2.0000 -10.103291 -274.9245 36 2.0000 -10.103290 -274.9245 37 2.0000 -10.103172 -274.9213 38 2.0000 -10.103170 -274.9212 39 2.0000 -10.103063 -274.9183 40 2.0000 -10.103063 -274.9183 41 2.0000 -10.102969 -274.9158 42 2.0000 -10.102968 -274.9157 43 2.0000 -10.102888 -274.9136 44 2.0000 -10.102888 -274.9135 45 2.0000 -10.102822 -274.9118 46 2.0000 -10.102822 -274.9118 47 2.0000 -10.102772 -274.9104 48 2.0000 -10.102770 -274.9103 49 2.0000 -10.102735 -274.9094 50 2.0000 -10.102734 -274.9094 51 2.0000 -10.102714 -274.9088 52 2.0000 -10.102710 -274.9087 53 2.0000 -10.102705 -274.9086 54 2.0000 -0.837904 -22.8005 55 2.0000 -0.837201 -22.7814 56 2.0000 -0.837185 -22.7810 57 2.0000 -0.835036 -22.7225 58 2.0000 -0.835034 -22.7224 59 2.0000 -0.831452 -22.6250 60 2.0000 -0.831449 -22.6249 61 2.0000 -0.826461 -22.4891 62 2.0000 -0.826459 -22.4891 63 2.0000 -0.820092 -22.3158 64 2.0000 -0.820090 -22.3158 65 2.0000 -0.812381 -22.1060 66 2.0000 -0.812381 -22.1060 67 2.0000 -0.803376 -21.8610 68 2.0000 -0.803375 -21.8609 69 2.0000 -0.793132 -21.5822 70 2.0000 -0.793128 -21.5821 71 2.0000 -0.781713 -21.2715 72 2.0000 -0.781707 -21.2713 73 2.0000 -0.769193 -20.9308 74 2.0000 -0.769190 -20.9307 75 2.0000 -0.755666 -20.5627 76 2.0000 -0.755659 -20.5625 77 2.0000 -0.741226 -20.1698 78 2.0000 -0.741222 -20.1697 79 2.0000 -0.725996 -19.7554 80 2.0000 -0.725989 -19.7552 81 2.0000 -0.710109 -19.3230 82 2.0000 -0.710092 -19.3226 83 2.0000 -0.693703 -18.8766 84 2.0000 -0.693696 -18.8764 85 2.0000 -0.676967 -18.4212 86 2.0000 -0.676962 -18.4211 87 2.0000 -0.660097 -17.9622 88 2.0000 -0.660092 -17.9620 89 2.0000 -0.643319 -17.5056 90 2.0000 -0.643318 -17.5056 91 2.0000 -0.626898 -17.0588 92 2.0000 -0.626892 -17.0586 93 2.0000 -0.611119 -16.6294 94 2.0000 -0.611117 -16.6293 95 2.0000 -0.596316 -16.2266 96 2.0000 -0.596315 -16.2266 97 2.0000 -0.582847 -15.8601 98 2.0000 -0.582846 -15.8601 99 2.0000 -0.571092 -15.5402 100 2.0000 -0.571091 -15.5402 101 2.0000 -0.561435 -15.2774 102 2.0000 -0.561432 -15.2774 103 2.0000 -0.554229 -15.0813 104 2.0000 -0.554228 -15.0813 105 2.0000 -0.549775 -14.9601 106 2.0000 -0.549769 -14.9600 107 2.0000 -0.548263 -14.9190 108 2.0000 -0.403545 -10.9810 109 2.0000 -0.403473 -10.9791 110 2.0000 -0.402387 -10.9495 111 2.0000 -0.402377 -10.9492 112 2.0000 -0.402318 -10.9476 113 2.0000 -0.402309 -10.9474 114 2.0000 -0.398890 -10.8544 115 2.0000 -0.398888 -10.8543 116 2.0000 -0.398835 -10.8528 117 2.0000 -0.398833 -10.8528 118 2.0000 -0.393068 -10.6959 119 2.0000 -0.393067 -10.6959 120 2.0000 -0.393035 -10.6950 121 2.0000 -0.393034 -10.6950 122 2.0000 -0.384916 -10.4741 123 2.0000 -0.384916 -10.4741 124 2.0000 -0.384915 -10.4741 125 2.0000 -0.384914 -10.4741 126 2.0000 -0.374476 -10.1900 127 2.0000 -0.374475 -10.1900 128 2.0000 -0.374435 -10.1889 129 2.0000 -0.374434 -10.1889 130 2.0000 -0.361721 -9.8429 131 2.0000 -0.361719 -9.8429 132 2.0000 -0.361630 -9.8404 133 2.0000 -0.361629 -9.8404 134 2.0000 -0.346654 -9.4329 135 2.0000 -0.346654 -9.4329 136 2.0000 -0.346506 -9.4289 137 2.0000 -0.346505 -9.4289 138 2.0000 -0.329292 -8.9605 139 2.0000 -0.329286 -8.9603 140 2.0000 -0.329081 -8.9547 141 2.0000 -0.329074 -8.9546 142 2.0000 -0.309642 -8.4258 143 2.0000 -0.309637 -8.4256 144 2.0000 -0.309367 -8.4183 145 2.0000 -0.309359 -8.4181 146 2.0000 -0.287727 -7.8295 147 2.0000 -0.287726 -7.8294 148 2.0000 -0.287390 -7.8203 149 2.0000 -0.287389 -7.8202 150 2.0000 -0.263579 -7.1724 151 2.0000 -0.263576 -7.1723 152 2.0000 -0.263196 -7.1619 153 2.0000 -0.263188 -7.1617 154 2.0000 -0.237231 -6.4554 155 2.0000 -0.237226 -6.4553 156 2.0000 -0.236822 -6.4443 157 2.0000 -0.236818 -6.4441 158 2.0000 -0.208730 -5.6798 159 2.0000 -0.208715 -5.6794 160 2.0000 -0.208343 -5.6693 161 2.0000 -0.208331 -5.6690 162 0.0000 -0.178124 -4.8470 163 0.0000 -0.178108 -4.8466 164 0.0000 -0.177845 -4.8394 165 0.0000 -0.177812 -4.8385 166 0.0000 -0.145485 -3.9588 167 0.0000 -0.145479 -3.9587 168 0.0000 -0.145420 -3.9571 169 0.0000 -0.145403 -3.9566 170 0.0000 -0.111258 -3.0275 171 0.0000 -0.111237 -3.0269 172 0.0000 -0.110916 -3.0182 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.001268 1 C : 0.000657 2 C : -0.000711 3 C : 0.001030 4 C : -0.000505 5 C : -0.000688 6 C : -0.000865 7 C : 0.000891 8 C : -0.001083 9 C : -0.000128 10 C : 0.000023 11 C : 0.000785 12 C : -0.000408 13 C : -0.000811 14 C : -0.001237 15 C : 0.001072 16 C : 0.000914 17 C : 0.001130 18 C : -0.000951 19 C : 0.001264 20 C : 0.001036 21 C : -0.000049 22 C : -0.000813 23 C : 0.000299 24 C : 0.000376 25 C : 0.000821 26 C : -0.000948 27 C : -0.000864 28 C : 0.000845 29 C : 0.000819 30 C : 0.000034 31 C : -0.000924 32 C : 0.000872 33 C : -0.000497 34 C : 0.000529 35 C : -0.000976 36 C : 0.001082 37 C : -0.000956 38 C : -0.001266 39 C : 0.001291 40 C : -0.001100 41 C : 0.000496 42 C : 0.000706 43 C : -0.000617 44 C : -0.000331 45 C : -0.000368 46 C : 0.001100 47 C : 0.000896 48 C : -0.000965 49 C : 0.000881 50 C : -0.000830 51 C : 0.000398 52 C : 0.000842 53 C : -0.000927 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.415828 s : 3.415828 pz : 0.985625 p : 2.543763 px : 0.572820 py : 0.985318 dz2 : 0.003279 d : 0.041678 dxz : 0.014218 dyz : 0.000063 dx2y2 : 0.009884 dxy : 0.014233 1 C s : 3.414385 s : 3.414385 pz : 0.985755 p : 2.543274 px : 0.611308 py : 0.946212 dz2 : 0.003279 d : 0.041683 dxz : 0.012883 dyz : 0.001399 dx2y2 : 0.011379 dxy : 0.012743 2 C s : 3.414623 s : 3.414623 pz : 0.985674 p : 2.544411 px : 0.728633 py : 0.830104 dz2 : 0.003279 d : 0.041678 dxz : 0.008889 dyz : 0.005393 dx2y2 : 0.013985 dxy : 0.010132 3 C s : 3.412614 s : 3.412614 pz : 0.985785 p : 2.544674 px : 0.869562 py : 0.689326 dz2 : 0.003279 d : 0.041682 dxz : 0.004042 dyz : 0.010241 dx2y2 : 0.013418 dxy : 0.010703 4 C s : 3.413969 s : 3.413969 pz : 0.985682 p : 2.544855 px : 0.968180 py : 0.590993 dz2 : 0.003279 d : 0.041680 dxz : 0.000651 dyz : 0.013632 dx2y2 : 0.010579 dxy : 0.013540 5 C s : 3.414430 s : 3.414430 pz : 0.985673 p : 2.544579 px : 0.977199 py : 0.581707 dz2 : 0.003279 d : 0.041679 dxz : 0.000341 dyz : 0.013941 dx2y2 : 0.010219 dxy : 0.013900 6 C s : 3.415070 s : 3.415070 pz : 0.985671 p : 2.544117 px : 0.850115 py : 0.708332 dz2 : 0.003279 d : 0.041677 dxz : 0.004708 dyz : 0.009573 dx2y2 : 0.013735 dxy : 0.010382 7 C s : 3.414223 s : 3.414223 pz : 0.985775 p : 2.543205 px : 0.708708 py : 0.848722 dz2 : 0.003279 d : 0.041681 dxz : 0.009540 dyz : 0.004741 dx2y2 : 0.013753 dxy : 0.010368 8 C s : 3.414473 s : 3.414473 pz : 0.985639 p : 2.544934 px : 0.573985 py : 0.985310 dz2 : 0.003279 d : 0.041676 dxz : 0.014216 dyz : 0.000065 dx2y2 : 0.009884 dxy : 0.014233 9 C s : 3.414491 s : 3.414491 pz : 0.985699 p : 2.543956 px : 0.612674 py : 0.945583 dz2 : 0.003279 d : 0.041681 dxz : 0.012855 dyz : 0.001427 dx2y2 : 0.011406 dxy : 0.012715 10 C s : 3.414732 s : 3.414732 pz : 0.985726 p : 2.543565 px : 0.729223 py : 0.828616 dz2 : 0.003279 d : 0.041680 dxz : 0.008847 dyz : 0.005435 dx2y2 : 0.014000 dxy : 0.010120 11 C s : 3.413911 s : 3.413911 pz : 0.985767 p : 2.543620 px : 0.869214 py : 0.688640 dz2 : 0.003279 d : 0.041684 dxz : 0.004045 dyz : 0.010238 dx2y2 : 0.013419 dxy : 0.010702 12 C s : 3.414245 s : 3.414245 pz : 0.985693 p : 2.544481 px : 0.967666 py : 0.591122 dz2 : 0.003279 d : 0.041681 dxz : 0.000669 dyz : 0.013614 dx2y2 : 0.010599 dxy : 0.013521 13 C s : 3.414051 s : 3.414051 pz : 0.985661 p : 2.545083 px : 0.977542 py : 0.581880 dz2 : 0.003279 d : 0.041677 dxz : 0.000330 dyz : 0.013952 dx2y2 : 0.010204 dxy : 0.013912 14 C s : 3.414259 s : 3.414259 pz : 0.985639 p : 2.545304 px : 0.850016 py : 0.709648 dz2 : 0.003278 d : 0.041674 dxz : 0.004727 dyz : 0.009555 dx2y2 : 0.013741 dxy : 0.010374 15 C s : 3.413988 s : 3.413988 pz : 0.985793 p : 2.543258 px : 0.707411 py : 0.850054 dz2 : 0.003279 d : 0.041681 dxz : 0.009588 dyz : 0.004693 dx2y2 : 0.013733 dxy : 0.010389 16 C s : 3.413658 s : 3.413658 pz : 0.985768 p : 2.543746 px : 0.628462 py : 0.929516 dz2 : 0.003279 d : 0.041681 dxz : 0.012306 dyz : 0.001974 dx2y2 : 0.011926 dxy : 0.012196 17 C s : 3.414706 s : 3.414706 pz : 0.985795 p : 2.542481 px : 0.574003 py : 0.982683 dz2 : 0.003280 d : 0.041683 dxz : 0.014134 dyz : 0.000146 dx2y2 : 0.009988 dxy : 0.014134 18 C s : 3.415734 s : 3.415734 pz : 0.985660 p : 2.543539 px : 0.599898 py : 0.957982 dz2 : 0.003279 d : 0.041678 dxz : 0.013284 dyz : 0.000998 dx2y2 : 0.010960 dxy : 0.013157 19 C s : 3.412993 s : 3.412993 pz : 0.985806 p : 2.544063 px : 0.802503 py : 0.755754 dz2 : 0.003279 d : 0.041680 dxz : 0.006340 dyz : 0.007940 dx2y2 : 0.014199 dxy : 0.009921 20 C s : 3.412537 s : 3.412537 pz : 0.985794 p : 2.544749 px : 0.958655 py : 0.600300 dz2 : 0.003279 d : 0.041678 dxz : 0.000976 dyz : 0.013305 dx2y2 : 0.010936 dxy : 0.013182 21 C s : 3.413775 s : 3.413775 pz : 0.985708 p : 2.544596 px : 0.982086 py : 0.576803 dz2 : 0.003279 d : 0.041678 dxz : 0.000173 dyz : 0.014108 dx2y2 : 0.010017 dxy : 0.014101 22 C s : 3.414586 s : 3.414586 pz : 0.985659 p : 2.544549 px : 0.909904 py : 0.648985 dz2 : 0.003279 d : 0.041678 dxz : 0.002657 dyz : 0.011624 dx2y2 : 0.012498 dxy : 0.011620 23 C s : 3.414521 s : 3.414521 pz : 0.985729 p : 2.543499 px : 0.776489 py : 0.781281 dz2 : 0.003279 d : 0.041681 dxz : 0.007224 dyz : 0.007057 dx2y2 : 0.014253 dxy : 0.009867 24 C s : 3.414694 s : 3.414694 pz : 0.985751 p : 2.543251 px : 0.644606 py : 0.912894 dz2 : 0.003279 d : 0.041679 dxz : 0.011739 dyz : 0.002541 dx2y2 : 0.012409 dxy : 0.011711 25 C s : 3.414052 s : 3.414052 pz : 0.985773 p : 2.543448 px : 0.575087 py : 0.982587 dz2 : 0.003279 d : 0.041680 dxz : 0.014129 dyz : 0.000151 dx2y2 : 0.009993 dxy : 0.014127 26 C s : 3.415087 s : 3.415087 pz : 0.985666 p : 2.544184 px : 0.600962 py : 0.957557 dz2 : 0.003279 d : 0.041677 dxz : 0.013267 dyz : 0.001015 dx2y2 : 0.010978 dxy : 0.013139 27 C s : 3.414893 s : 3.414893 pz : 0.985669 p : 2.544295 px : 0.666774 py : 0.891852 dz2 : 0.003279 d : 0.041677 dxz : 0.011008 dyz : 0.003273 dx2y2 : 0.012947 dxy : 0.011170 28 C s : 3.413922 s : 3.413922 pz : 0.985770 p : 2.543552 px : 0.803294 py : 0.754489 dz2 : 0.003279 d : 0.041681 dxz : 0.006304 dyz : 0.007977 dx2y2 : 0.014193 dxy : 0.009927 29 C s : 3.413319 s : 3.413319 pz : 0.985773 p : 2.544183 px : 0.958230 py : 0.600180 dz2 : 0.003279 d : 0.041679 dxz : 0.000991 dyz : 0.013290 dx2y2 : 0.010953 dxy : 0.013166 30 C s : 3.413555 s : 3.413555 pz : 0.985718 p : 2.544732 px : 0.982321 py : 0.576693 dz2 : 0.003279 d : 0.041679 dxz : 0.000164 dyz : 0.014117 dx2y2 : 0.010006 dxy : 0.014113 31 C s : 3.413825 s : 3.413825 pz : 0.985649 p : 2.545423 px : 0.910561 py : 0.649214 dz2 : 0.003278 d : 0.041676 dxz : 0.002641 dyz : 0.011641 dx2y2 : 0.012483 dxy : 0.011633 32 C s : 3.413465 s : 3.413465 pz : 0.985772 p : 2.543982 px : 0.775907 py : 0.782304 dz2 : 0.003279 d : 0.041681 dxz : 0.007254 dyz : 0.007027 dx2y2 : 0.014253 dxy : 0.009867 33 C s : 3.415376 s : 3.415376 pz : 0.985687 p : 2.543443 px : 0.643723 py : 0.914033 dz2 : 0.003279 d : 0.041678 dxz : 0.011778 dyz : 0.002503 dx2y2 : 0.012377 dxy : 0.011741 34 C s : 3.414196 s : 3.414196 pz : 0.985752 p : 2.543593 px : 0.683238 py : 0.874603 dz2 : 0.003279 d : 0.041683 dxz : 0.010426 dyz : 0.003856 dx2y2 : 0.013314 dxy : 0.010808 35 C s : 3.415917 s : 3.415917 pz : 0.985652 p : 2.543380 px : 0.588115 py : 0.969612 dz2 : 0.003279 d : 0.041680 dxz : 0.013683 dyz : 0.000600 dx2y2 : 0.010521 dxy : 0.013598 36 C s : 3.414482 s : 3.414482 pz : 0.985788 p : 2.542753 px : 0.580221 py : 0.976744 dz2 : 0.003279 d : 0.041683 dxz : 0.013931 dyz : 0.000350 dx2y2 : 0.010233 dxy : 0.013890 37 C s : 3.415181 s : 3.415181 pz : 0.985657 p : 2.544098 px : 0.665476 py : 0.892965 dz2 : 0.003279 d : 0.041676 dxz : 0.011050 dyz : 0.003231 dx2y2 : 0.012918 dxy : 0.011198 38 C s : 3.415150 s : 3.415150 pz : 0.985638 p : 2.544441 px : 0.754703 py : 0.804100 dz2 : 0.003279 d : 0.041675 dxz : 0.007991 dyz : 0.006290 dx2y2 : 0.014186 dxy : 0.009929 39 C s : 3.412364 s : 3.412364 pz : 0.985803 p : 2.544666 px : 0.892901 py : 0.665962 dz2 : 0.003279 d : 0.041678 dxz : 0.003239 dyz : 0.011042 dx2y2 : 0.012925 dxy : 0.011194 40 C s : 3.413860 s : 3.413860 pz : 0.985648 p : 2.545566 px : 0.930105 py : 0.629813 dz2 : 0.003278 d : 0.041673 dxz : 0.001966 dyz : 0.012315 dx2y2 : 0.011913 dxy : 0.012201 41 C s : 3.413622 s : 3.413622 pz : 0.985761 p : 2.544203 px : 0.985351 py : 0.573091 dz2 : 0.003279 d : 0.041679 dxz : 0.000057 dyz : 0.014224 dx2y2 : 0.009875 dxy : 0.014244 42 C s : 3.414045 s : 3.414045 pz : 0.985771 p : 2.543569 px : 0.943020 py : 0.614777 dz2 : 0.003279 d : 0.041680 dxz : 0.001510 dyz : 0.012772 dx2y2 : 0.011486 dxy : 0.012633 43 C s : 3.415032 s : 3.415032 pz : 0.985686 p : 2.543906 px : 0.824171 py : 0.734049 dz2 : 0.003279 d : 0.041679 dxz : 0.005593 dyz : 0.008688 dx2y2 : 0.014043 dxy : 0.010075 44 C s : 3.414908 s : 3.414908 pz : 0.985689 p : 2.543742 px : 0.684618 py : 0.873435 dz2 : 0.003279 d : 0.041682 dxz : 0.010381 dyz : 0.003901 dx2y2 : 0.013338 dxy : 0.010783 45 C s : 3.415037 s : 3.415037 pz : 0.985698 p : 2.543651 px : 0.588758 py : 0.969194 dz2 : 0.003279 d : 0.041681 dxz : 0.013668 dyz : 0.000614 dx2y2 : 0.010536 dxy : 0.013583 46 C s : 3.413628 s : 3.413628 pz : 0.985789 p : 2.543591 px : 0.581193 py : 0.976609 dz2 : 0.003279 d : 0.041681 dxz : 0.013925 dyz : 0.000356 dx2y2 : 0.010239 dxy : 0.013882 47 C s : 3.413247 s : 3.413247 pz : 0.985764 p : 2.544177 px : 0.629641 py : 0.928772 dz2 : 0.003279 d : 0.041680 dxz : 0.012276 dyz : 0.002005 dx2y2 : 0.011952 dxy : 0.012168 48 C s : 3.415308 s : 3.415308 pz : 0.985662 p : 2.543979 px : 0.755683 py : 0.802634 dz2 : 0.003279 d : 0.041677 dxz : 0.007945 dyz : 0.006336 dx2y2 : 0.014194 dxy : 0.009923 49 C s : 3.413593 s : 3.413593 pz : 0.985768 p : 2.543847 px : 0.892731 py : 0.665348 dz2 : 0.003279 d : 0.041680 dxz : 0.003238 dyz : 0.011043 dx2y2 : 0.012925 dxy : 0.011194 50 C s : 3.414426 s : 3.414426 pz : 0.985669 p : 2.544728 px : 0.929674 py : 0.629385 dz2 : 0.003279 d : 0.041676 dxz : 0.001976 dyz : 0.012305 dx2y2 : 0.011925 dxy : 0.012192 51 C s : 3.413923 s : 3.413923 pz : 0.985749 p : 2.544001 px : 0.985296 py : 0.572956 dz2 : 0.003279 d : 0.041679 dxz : 0.000060 dyz : 0.014222 dx2y2 : 0.009878 dxy : 0.014240 52 C s : 3.413461 s : 3.413461 pz : 0.985788 p : 2.544017 px : 0.943631 py : 0.614599 dz2 : 0.003279 d : 0.041680 dxz : 0.001489 dyz : 0.012794 dx2y2 : 0.011465 dxy : 0.012655 53 C s : 3.414454 s : 3.414454 pz : 0.985664 p : 2.544797 px : 0.824081 py : 0.735051 dz2 : 0.003279 d : 0.041676 dxz : 0.005609 dyz : 0.008673 dx2y2 : 0.014046 dxy : 0.010070 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.000085 1 C : 0.000029 2 C : -0.000044 3 C : 0.000054 4 C : -0.000030 5 C : -0.000035 6 C : -0.000046 7 C : 0.000047 8 C : -0.000062 9 C : -0.000014 10 C : -0.000004 11 C : 0.000028 12 C : -0.000020 13 C : -0.000045 14 C : -0.000065 15 C : 0.000063 16 C : 0.000048 17 C : 0.000066 18 C : -0.000062 19 C : 0.000075 20 C : 0.000067 21 C : -0.000002 22 C : -0.000035 23 C : 0.000011 24 C : 0.000021 25 C : 0.000052 26 C : -0.000048 27 C : -0.000049 28 C : 0.000040 29 C : 0.000043 30 C : 0.000010 31 C : -0.000041 32 C : 0.000054 33 C : -0.000030 34 C : 0.000028 35 C : -0.000069 36 C : 0.000057 37 C : -0.000062 38 C : -0.000073 39 C : 0.000077 40 C : -0.000051 41 C : 0.000041 42 C : 0.000038 43 C : -0.000026 44 C : -0.000023 45 C : -0.000025 46 C : 0.000059 47 C : 0.000044 48 C : -0.000055 49 C : 0.000042 50 C : -0.000039 51 C : 0.000028 52 C : 0.000059 53 C : -0.000039 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.871158 s : 2.871158 pz : 0.973526 p : 3.051690 px : 1.104777 py : 0.973386 dz2 : 0.006042 d : 0.077237 dxz : 0.026350 dyz : 0.000095 dx2y2 : 0.018094 dxy : 0.026657 1 C s : 2.871156 s : 2.871156 pz : 0.973565 p : 3.051567 px : 1.092378 py : 0.985624 dz2 : 0.006041 d : 0.077248 dxz : 0.023874 dyz : 0.002573 dx2y2 : 0.021036 dxy : 0.023724 2 C s : 2.871156 s : 2.871156 pz : 0.973539 p : 3.051642 px : 1.055290 py : 1.022814 dz2 : 0.006042 d : 0.077245 dxz : 0.016466 dyz : 0.009981 dx2y2 : 0.026172 dxy : 0.018585 3 C s : 2.871155 s : 2.871155 pz : 0.973567 p : 3.051532 px : 1.010151 py : 1.067814 dz2 : 0.006042 d : 0.077259 dxz : 0.007476 dyz : 0.018974 dx2y2 : 0.025056 dxy : 0.019712 4 C s : 2.871151 s : 2.871151 pz : 0.973544 p : 3.051623 px : 0.978723 py : 1.099355 dz2 : 0.006042 d : 0.077255 dxz : 0.001185 dyz : 0.025264 dx2y2 : 0.019460 dxy : 0.025304 5 C s : 2.871157 s : 2.871157 pz : 0.973547 p : 3.051628 px : 0.975861 py : 1.102220 dz2 : 0.006042 d : 0.077250 dxz : 0.000610 dyz : 0.025837 dx2y2 : 0.018754 dxy : 0.026007 6 C s : 2.871161 s : 2.871161 pz : 0.973546 p : 3.051642 px : 1.016452 py : 1.061644 dz2 : 0.006042 d : 0.077242 dxz : 0.008710 dyz : 0.017735 dx2y2 : 0.025680 dxy : 0.019076 7 C s : 2.871164 s : 2.871164 pz : 0.973569 p : 3.051545 px : 1.061298 py : 1.016678 dz2 : 0.006041 d : 0.077245 dxz : 0.017674 dyz : 0.008772 dx2y2 : 0.025709 dxy : 0.019049 8 C s : 2.871167 s : 2.871167 pz : 0.973536 p : 3.051654 px : 1.104780 py : 0.973338 dz2 : 0.006042 d : 0.077241 dxz : 0.026347 dyz : 0.000096 dx2y2 : 0.018092 dxy : 0.026664 9 C s : 2.871156 s : 2.871156 pz : 0.973550 p : 3.051610 px : 1.092126 py : 0.985934 dz2 : 0.006042 d : 0.077248 dxz : 0.023823 dyz : 0.002624 dx2y2 : 0.021089 dxy : 0.023671 10 C s : 2.871155 s : 2.871155 pz : 0.973553 p : 3.051605 px : 1.054882 py : 1.023170 dz2 : 0.006041 d : 0.077245 dxz : 0.016388 dyz : 0.010059 dx2y2 : 0.026196 dxy : 0.018561 11 C s : 2.871148 s : 2.871148 pz : 0.973556 p : 3.051570 px : 1.010216 py : 1.067798 dz2 : 0.006042 d : 0.077254 dxz : 0.007481 dyz : 0.018969 dx2y2 : 0.025054 dxy : 0.019709 12 C s : 2.871152 s : 2.871152 pz : 0.973552 p : 3.051614 px : 0.978875 py : 1.099188 dz2 : 0.006042 d : 0.077254 dxz : 0.001217 dyz : 0.025231 dx2y2 : 0.019501 dxy : 0.025263 13 C s : 2.871161 s : 2.871161 pz : 0.973541 p : 3.051634 px : 0.975767 py : 1.102326 dz2 : 0.006042 d : 0.077250 dxz : 0.000589 dyz : 0.025858 dx2y2 : 0.018726 dxy : 0.026035 14 C s : 2.871169 s : 2.871169 pz : 0.973538 p : 3.051653 px : 1.016636 py : 1.061479 dz2 : 0.006042 d : 0.077243 dxz : 0.008745 dyz : 0.017700 dx2y2 : 0.025697 dxy : 0.019059 15 C s : 2.871167 s : 2.871167 pz : 0.973578 p : 3.051525 px : 1.061736 py : 1.016211 dz2 : 0.006041 d : 0.077246 dxz : 0.017763 dyz : 0.008682 dx2y2 : 0.025671 dxy : 0.019089 16 C s : 2.871169 s : 2.871169 pz : 0.973569 p : 3.051539 px : 1.087021 py : 0.990950 dz2 : 0.006041 d : 0.077244 dxz : 0.022804 dyz : 0.003640 dx2y2 : 0.022115 dxy : 0.022645 17 C s : 2.871162 s : 2.871162 pz : 0.973572 p : 3.051531 px : 1.104008 py : 0.973951 dz2 : 0.006041 d : 0.077241 dxz : 0.026195 dyz : 0.000249 dx2y2 : 0.018300 dxy : 0.026456 18 C s : 2.871155 s : 2.871155 pz : 0.973536 p : 3.051667 px : 1.096104 py : 0.982027 dz2 : 0.006042 d : 0.077240 dxz : 0.024618 dyz : 0.001828 dx2y2 : 0.020217 dxy : 0.024535 19 C s : 2.871174 s : 2.871174 pz : 0.973579 p : 3.051505 px : 1.031517 py : 1.046408 dz2 : 0.006041 d : 0.077247 dxz : 0.011738 dyz : 0.014706 dx2y2 : 0.026592 dxy : 0.018169 20 C s : 2.871173 s : 2.871173 pz : 0.973577 p : 3.051512 px : 0.981619 py : 1.096316 dz2 : 0.006041 d : 0.077249 dxz : 0.001787 dyz : 0.024658 dx2y2 : 0.020169 dxy : 0.024594 21 C s : 2.871163 s : 2.871163 pz : 0.973547 p : 3.051593 px : 0.974269 py : 1.103776 dz2 : 0.006042 d : 0.077246 dxz : 0.000298 dyz : 0.026148 dx2y2 : 0.018357 dxy : 0.026401 22 C s : 2.871162 s : 2.871162 pz : 0.973547 p : 3.051629 px : 0.997392 py : 1.080691 dz2 : 0.006042 d : 0.077244 dxz : 0.004906 dyz : 0.021539 dx2y2 : 0.023245 dxy : 0.021513 23 C s : 2.871161 s : 2.871161 pz : 0.973556 p : 3.051584 px : 1.039788 py : 1.038240 dz2 : 0.006041 d : 0.077244 dxz : 0.013378 dyz : 0.013068 dx2y2 : 0.026695 dxy : 0.018062 24 C s : 2.871162 s : 2.871162 pz : 0.973559 p : 3.051578 px : 1.081751 py : 0.996268 dz2 : 0.006041 d : 0.077239 dxz : 0.021753 dyz : 0.004692 dx2y2 : 0.023063 dxy : 0.021691 25 C s : 2.871166 s : 2.871166 pz : 0.973564 p : 3.051540 px : 1.103970 py : 0.974006 dz2 : 0.006041 d : 0.077243 dxz : 0.026186 dyz : 0.000258 dx2y2 : 0.018308 dxy : 0.026449 26 C s : 2.871160 s : 2.871160 pz : 0.973546 p : 3.051644 px : 1.095950 py : 0.982148 dz2 : 0.006042 d : 0.077243 dxz : 0.024586 dyz : 0.001859 dx2y2 : 0.020252 dxy : 0.024504 27 C s : 2.871165 s : 2.871165 pz : 0.973543 p : 3.051644 px : 1.074981 py : 1.003121 dz2 : 0.006042 d : 0.077240 dxz : 0.020397 dyz : 0.006048 dx2y2 : 0.024124 dxy : 0.020630 28 C s : 2.871166 s : 2.871166 pz : 0.973565 p : 3.051549 px : 1.031218 py : 1.046765 dz2 : 0.006041 d : 0.077245 dxz : 0.011672 dyz : 0.014773 dx2y2 : 0.026578 dxy : 0.018180 29 C s : 2.871167 s : 2.871167 pz : 0.973565 p : 3.051544 px : 0.981804 py : 1.096174 dz2 : 0.006041 d : 0.077246 dxz : 0.001815 dyz : 0.024630 dx2y2 : 0.020201 dxy : 0.024558 30 C s : 2.871163 s : 2.871163 pz : 0.973554 p : 3.051578 px : 0.974162 py : 1.103862 dz2 : 0.006042 d : 0.077248 dxz : 0.000282 dyz : 0.026164 dx2y2 : 0.018336 dxy : 0.026425 31 C s : 2.871165 s : 2.871165 pz : 0.973541 p : 3.051630 px : 0.997239 py : 1.080850 dz2 : 0.006042 d : 0.077246 dxz : 0.004875 dyz : 0.021570 dx2y2 : 0.023220 dxy : 0.021539 32 C s : 2.871166 s : 2.871166 pz : 0.973571 p : 3.051532 px : 1.040036 py : 1.037925 dz2 : 0.006041 d : 0.077248 dxz : 0.013433 dyz : 0.013013 dx2y2 : 0.026699 dxy : 0.018062 33 C s : 2.871159 s : 2.871159 pz : 0.973542 p : 3.051634 px : 1.082117 py : 0.995975 dz2 : 0.006041 d : 0.077238 dxz : 0.021824 dyz : 0.004621 dx2y2 : 0.023000 dxy : 0.021751 34 C s : 2.871155 s : 2.871155 pz : 0.973564 p : 3.051566 px : 1.069537 py : 1.008465 dz2 : 0.006041 d : 0.077252 dxz : 0.019317 dyz : 0.007131 dx2y2 : 0.024849 dxy : 0.019914 35 C s : 2.871147 s : 2.871147 pz : 0.973530 p : 3.051679 px : 1.099808 py : 0.978341 dz2 : 0.006042 d : 0.077244 dxz : 0.025358 dyz : 0.001090 dx2y2 : 0.019351 dxy : 0.025403 36 C s : 2.871159 s : 2.871159 pz : 0.973570 p : 3.051539 px : 1.102121 py : 0.975848 dz2 : 0.006041 d : 0.077246 dxz : 0.025818 dyz : 0.000628 dx2y2 : 0.018781 dxy : 0.025977 37 C s : 2.871164 s : 2.871164 pz : 0.973535 p : 3.051660 px : 1.075371 py : 1.002755 dz2 : 0.006042 d : 0.077238 dxz : 0.020474 dyz : 0.005970 dx2y2 : 0.024066 dxy : 0.020685 38 C s : 2.871166 s : 2.871166 pz : 0.973536 p : 3.051668 px : 1.046961 py : 1.031172 dz2 : 0.006042 d : 0.077239 dxz : 0.014799 dyz : 0.011645 dx2y2 : 0.026570 dxy : 0.018183 39 C s : 2.871176 s : 2.871176 pz : 0.973579 p : 3.051498 px : 1.002659 py : 1.075261 dz2 : 0.006041 d : 0.077249 dxz : 0.005985 dyz : 0.020460 dx2y2 : 0.024087 dxy : 0.020676 40 C s : 2.871174 s : 2.871174 pz : 0.973541 p : 3.051635 px : 0.990969 py : 1.087124 dz2 : 0.006042 d : 0.077243 dxz : 0.003623 dyz : 0.022822 dx2y2 : 0.022094 dxy : 0.022663 41 C s : 2.871166 s : 2.871166 pz : 0.973568 p : 3.051546 px : 0.973125 py : 1.104852 dz2 : 0.006041 d : 0.077248 dxz : 0.000084 dyz : 0.026362 dx2y2 : 0.018079 dxy : 0.026682 42 C s : 2.871156 s : 2.871156 pz : 0.973561 p : 3.051557 px : 0.986648 py : 1.091348 dz2 : 0.006041 d : 0.077248 dxz : 0.002778 dyz : 0.023670 dx2y2 : 0.021254 dxy : 0.023505 43 C s : 2.871156 s : 2.871156 pz : 0.973549 p : 3.051625 px : 1.024663 py : 1.053413 dz2 : 0.006042 d : 0.077244 dxz : 0.010352 dyz : 0.016094 dx2y2 : 0.026286 dxy : 0.018471 44 C s : 2.871153 s : 2.871153 pz : 0.973548 p : 3.051622 px : 1.069139 py : 1.008935 dz2 : 0.006042 d : 0.077248 dxz : 0.019234 dyz : 0.007213 dx2y2 : 0.024897 dxy : 0.019863 45 C s : 2.871151 s : 2.871151 pz : 0.973547 p : 3.051627 px : 1.099680 py : 0.978400 dz2 : 0.006042 d : 0.077248 dxz : 0.025332 dyz : 0.001116 dx2y2 : 0.019384 dxy : 0.025374 46 C s : 2.871163 s : 2.871163 pz : 0.973567 p : 3.051530 px : 1.102075 py : 0.975889 dz2 : 0.006041 d : 0.077248 dxz : 0.025808 dyz : 0.000638 dx2y2 : 0.018792 dxy : 0.025968 47 C s : 2.871171 s : 2.871171 pz : 0.973563 p : 3.051541 px : 1.086742 py : 0.991235 dz2 : 0.006041 d : 0.077245 dxz : 0.022749 dyz : 0.003696 dx2y2 : 0.022168 dxy : 0.022591 48 C s : 2.871164 s : 2.871164 pz : 0.973543 p : 3.051652 px : 1.046527 py : 1.031582 dz2 : 0.006042 d : 0.077239 dxz : 0.014715 dyz : 0.011729 dx2y2 : 0.026583 dxy : 0.018171 49 C s : 2.871167 s : 2.871167 pz : 0.973564 p : 3.051545 px : 1.002707 py : 1.075274 dz2 : 0.006041 d : 0.077246 dxz : 0.005984 dyz : 0.020461 dx2y2 : 0.024083 dxy : 0.020676 50 C s : 2.871169 s : 2.871169 pz : 0.973547 p : 3.051628 px : 0.991062 py : 1.087019 dz2 : 0.006042 d : 0.077242 dxz : 0.003643 dyz : 0.022801 dx2y2 : 0.022114 dxy : 0.022642 51 C s : 2.871162 s : 2.871162 pz : 0.973560 p : 3.051564 px : 0.973174 py : 1.104830 dz2 : 0.006041 d : 0.077247 dxz : 0.000088 dyz : 0.026358 dx2y2 : 0.018085 dxy : 0.026674 52 C s : 2.871159 s : 2.871159 pz : 0.973572 p : 3.051529 px : 0.986410 py : 1.091547 dz2 : 0.006041 d : 0.077252 dxz : 0.002739 dyz : 0.023709 dx2y2 : 0.021213 dxy : 0.023550 53 C s : 2.871160 s : 2.871160 pz : 0.973542 p : 3.051634 px : 1.024816 py : 1.053276 dz2 : 0.006042 d : 0.077246 dxz : 0.010382 dyz : 0.016065 dx2y2 : 0.026296 dxy : 0.018462 ***************************** * 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 6.0013 6.0000 -0.0013 3.4280 3.4280 -0.0000 1 C 5.9993 6.0000 0.0007 3.4294 3.4294 -0.0000 2 C 6.0007 6.0000 -0.0007 3.4315 3.4315 0.0000 3 C 5.9990 6.0000 0.0010 3.4349 3.4349 0.0000 4 C 6.0005 6.0000 -0.0005 3.4333 3.4333 0.0000 5 C 6.0007 6.0000 -0.0007 3.4322 3.4322 -0.0000 6 C 6.0009 6.0000 -0.0009 3.4307 3.4307 -0.0000 7 C 5.9991 6.0000 0.0009 3.4307 3.4307 -0.0000 8 C 6.0011 6.0000 -0.0011 3.4317 3.4317 -0.0000 9 C 6.0001 6.0000 -0.0001 3.4303 3.4303 0.0000 10 C 6.0000 6.0000 0.0000 3.4300 3.4300 0.0000 11 C 5.9992 6.0000 0.0008 3.4315 3.4315 0.0000 12 C 6.0004 6.0000 -0.0004 3.4322 3.4322 -0.0000 13 C 6.0008 6.0000 -0.0008 3.4337 3.4337 -0.0000 14 C 6.0012 6.0000 -0.0012 3.4337 3.4337 0.0000 15 C 5.9989 6.0000 0.0011 3.4311 3.4311 -0.0000 16 C 5.9991 6.0000 0.0009 3.4310 3.4310 -0.0000 17 C 5.9989 6.0000 0.0011 3.4286 3.4286 -0.0000 18 C 6.0010 6.0000 -0.0010 3.4289 3.4289 -0.0000 19 C 5.9987 6.0000 0.0013 3.4335 3.4335 0.0000 20 C 5.9990 6.0000 0.0010 3.4355 3.4355 -0.0000 21 C 6.0000 6.0000 -0.0000 3.4330 3.4330 0.0000 22 C 6.0008 6.0000 -0.0008 3.4313 3.4313 0.0000 23 C 5.9997 6.0000 0.0003 3.4302 3.4302 -0.0000 24 C 5.9996 6.0000 0.0004 3.4301 3.4301 -0.0000 25 C 5.9992 6.0000 0.0008 3.4314 3.4314 -0.0000 26 C 6.0009 6.0000 -0.0009 3.4312 3.4312 0.0000 27 C 6.0009 6.0000 -0.0009 3.4310 3.4310 -0.0000 28 C 5.9992 6.0000 0.0008 3.4310 3.4310 0.0000 29 C 5.9992 6.0000 0.0008 3.4332 3.4332 0.0000 30 C 6.0000 6.0000 0.0000 3.4334 3.4334 -0.0000 31 C 6.0009 6.0000 -0.0009 3.4341 3.4341 -0.0000 32 C 5.9991 6.0000 0.0009 3.4328 3.4328 -0.0000 33 C 6.0005 6.0000 -0.0005 3.4293 3.4293 -0.0000 34 C 5.9995 6.0000 0.0005 3.4308 3.4308 0.0000 35 C 6.0010 6.0000 -0.0010 3.4279 3.4279 -0.0000 36 C 5.9989 6.0000 0.0011 3.4291 3.4291 0.0000 37 C 6.0010 6.0000 -0.0010 3.4303 3.4303 -0.0000 38 C 6.0013 6.0000 -0.0013 3.4309 3.4309 -0.0000 39 C 5.9987 6.0000 0.0013 3.4356 3.4356 0.0000 40 C 6.0011 6.0000 -0.0011 3.4349 3.4349 0.0000 41 C 5.9995 6.0000 0.0005 3.4335 3.4335 0.0000 42 C 5.9993 6.0000 0.0007 3.4320 3.4320 -0.0000 43 C 6.0006 6.0000 -0.0006 3.4303 3.4303 -0.0000 44 C 6.0003 6.0000 -0.0003 3.4298 3.4298 0.0000 45 C 6.0004 6.0000 -0.0004 3.4301 3.4301 0.0000 46 C 5.9989 6.0000 0.0011 3.4322 3.4322 -0.0000 47 C 5.9991 6.0000 0.0009 3.4325 3.4325 0.0000 48 C 6.0010 6.0000 -0.0010 3.4298 3.4298 0.0000 49 C 5.9991 6.0000 0.0009 3.4322 3.4322 -0.0000 50 C 6.0008 6.0000 -0.0008 3.4323 3.4323 -0.0000 51 C 5.9996 6.0000 0.0004 3.4328 3.4328 -0.0000 52 C 5.9992 6.0000 0.0008 3.4339 3.4339 0.0000 53 C 6.0009 6.0000 -0.0009 3.4331 3.4331 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.1068 B( 0-C , 16-C ) : 0.1066 B( 0-C , 17-C ) : 1.7832 B( 0-C , 18-C ) : -0.3002 B( 0-C , 35-C ) : -0.3003 B( 0-C , 36-C ) : 1.7834 B( 1-C , 2-C ) : 0.1065 B( 1-C , 17-C ) : -0.2997 B( 1-C , 33-C ) : 1.7836 B( 1-C , 34-C ) : -0.2996 B( 1-C , 35-C ) : 1.7835 B( 2-C , 3-C ) : 0.1061 B( 2-C , 32-C ) : 1.7846 B( 2-C , 33-C ) : -0.2996 B( 2-C , 34-C ) : 1.7844 B( 2-C , 53-C ) : -0.2993 B( 3-C , 4-C ) : 0.1061 B( 3-C , 31-C ) : 1.7858 B( 3-C , 32-C ) : -0.2988 B( 3-C , 52-C ) : -0.2983 B( 3-C , 53-C ) : 1.7854 B( 4-C , 5-C ) : 0.1061 B( 4-C , 30-C ) : 1.7853 B( 4-C , 31-C ) : -0.2994 B( 4-C , 51-C ) : -0.2988 B( 4-C , 52-C ) : 1.7851 B( 5-C , 29-C ) : 1.7849 B( 5-C , 30-C ) : -0.2993 B( 5-C , 49-C ) : 0.1062 B( 5-C , 50-C ) : -0.2992 B( 5-C , 51-C ) : 1.7847 B( 6-C , 7-C ) : 0.1064 B( 6-C , 28-C ) : 1.7841 B( 6-C , 29-C ) : 0.1061 B( 6-C , 48-C ) : -0.2995 B( 6-C , 49-C ) : 1.7844 B( 6-C , 50-C ) : -0.2994 B( 7-C , 26-C ) : 0.1061 B( 7-C , 27-C ) : 1.7840 B( 7-C , 28-C ) : -0.2991 B( 7-C , 47-C ) : -0.2990 B( 7-C , 48-C ) : 1.7838 B( 8-C , 9-C ) : 0.1066 B( 8-C , 25-C ) : 1.7847 B( 8-C , 26-C ) : -0.2996 B( 8-C , 45-C ) : -0.2997 B( 8-C , 46-C ) : 1.7847 B( 8-C , 47-C ) : 0.1064 B( 9-C , 10-C ) : 0.1065 B( 9-C , 24-C ) : 1.7839 B( 9-C , 25-C ) : -0.2995 B( 9-C , 44-C ) : -0.2998 B( 9-C , 45-C ) : 1.7841 B( 10-C , 11-C ) : 0.1063 B( 10-C , 23-C ) : 1.7838 B( 10-C , 24-C ) : -0.2995 B( 10-C , 43-C ) : -0.2996 B( 10-C , 44-C ) : 1.7840 B( 11-C , 12-C ) : 0.1063 B( 11-C , 22-C ) : 1.7845 B( 11-C , 23-C ) : -0.2994 B( 11-C , 42-C ) : -0.2989 B( 11-C , 43-C ) : 1.7841 B( 12-C , 13-C ) : 0.1061 B( 12-C , 21-C ) : 1.7850 B( 12-C , 22-C ) : -0.2996 B( 12-C , 41-C ) : -0.2989 B( 12-C , 42-C ) : 1.7845 B( 13-C , 20-C ) : 1.7856 B( 13-C , 21-C ) : -0.2992 B( 13-C , 39-C ) : 0.1059 B( 13-C , 40-C ) : -0.2988 B( 13-C , 41-C ) : 1.7852 B( 14-C , 15-C ) : 0.1062 B( 14-C , 19-C ) : 1.7853 B( 14-C , 20-C ) : 0.1058 B( 14-C , 38-C ) : -0.2992 B( 14-C , 39-C ) : 1.7857 B( 14-C , 40-C ) : -0.2989 B( 15-C , 16-C ) : -0.2991 B( 15-C , 18-C ) : 0.1062 B( 15-C , 19-C ) : -0.2988 B( 15-C , 37-C ) : 1.7839 B( 15-C , 38-C ) : 1.7841 B( 16-C , 18-C ) : 1.7840 B( 16-C , 36-C ) : -0.2996 B( 16-C , 37-C ) : 1.7842 B( 16-C , 38-C ) : 0.1065 B( 17-C , 18-C ) : 0.1065 B( 17-C , 33-C ) : 0.1065 B( 17-C , 35-C ) : 1.7830 B( 17-C , 36-C ) : -0.2994 B( 18-C , 36-C ) : 1.7833 B( 18-C , 37-C ) : -0.2995 B( 19-C , 37-C ) : 0.1063 B( 19-C , 38-C ) : 1.7846 B( 19-C , 39-C ) : -0.2984 B( 19-C , 40-C ) : 0.1060 B( 20-C , 21-C ) : 0.1061 B( 20-C , 39-C ) : -0.2982 B( 20-C , 40-C ) : 1.7859 B( 20-C , 41-C ) : -0.2985 B( 21-C , 22-C ) : 0.1063 B( 21-C , 41-C ) : 1.7850 B( 21-C , 42-C ) : -0.2990 B( 22-C , 23-C ) : 0.1064 B( 22-C , 42-C ) : 1.7845 B( 22-C , 43-C ) : -0.2996 B( 23-C , 24-C ) : 0.1064 B( 23-C , 43-C ) : 1.7840 B( 23-C , 44-C ) : -0.2996 B( 24-C , 25-C ) : 0.1063 B( 24-C , 44-C ) : 1.7837 B( 24-C , 45-C ) : -0.2993 B( 25-C , 26-C ) : 0.1061 B( 25-C , 45-C ) : 1.7839 B( 25-C , 46-C ) : -0.2986 B( 26-C , 27-C ) : -0.2992 B( 26-C , 46-C ) : 1.7843 B( 26-C , 47-C ) : 1.7847 B( 27-C , 28-C ) : 0.1064 B( 27-C , 46-C ) : 0.1062 B( 27-C , 47-C ) : 1.7847 B( 27-C , 48-C ) : -0.2998 B( 28-C , 48-C ) : 1.7839 B( 28-C , 49-C ) : -0.2991 B( 28-C , 50-C ) : 0.1064 B( 29-C , 30-C ) : 0.1063 B( 29-C , 49-C ) : -0.2988 B( 29-C , 50-C ) : 1.7850 B( 29-C , 51-C ) : -0.2989 B( 30-C , 31-C ) : 0.1061 B( 30-C , 51-C ) : 1.7850 B( 30-C , 52-C ) : -0.2987 B( 31-C , 32-C ) : 0.1061 B( 31-C , 52-C ) : 1.7854 B( 31-C , 53-C ) : -0.2989 B( 32-C , 33-C ) : 0.1062 B( 32-C , 34-C ) : -0.2990 B( 32-C , 53-C ) : 1.7850 B( 33-C , 34-C ) : 1.7838 B( 33-C , 35-C ) : -0.2998 B( 34-C , 35-C ) : 0.1065 B( 34-C , 53-C ) : 0.1062 B( 35-C , 36-C ) : 0.1065 B( 36-C , 37-C ) : 0.1064 B( 37-C , 38-C ) : -0.2998 B( 38-C , 39-C ) : 0.1059 B( 39-C , 40-C ) : 1.7859 B( 40-C , 41-C ) : 0.1058 B( 41-C , 42-C ) : 0.1061 B( 42-C , 43-C ) : 0.1061 B( 43-C , 44-C ) : 0.1064 B( 44-C , 45-C ) : 0.1064 B( 45-C , 46-C ) : 0.1061 B( 46-C , 47-C ) : -0.2992 B( 47-C , 48-C ) : 0.1065 B( 48-C , 49-C ) : 0.1063 B( 49-C , 50-C ) : 1.7848 B( 50-C , 51-C ) : 0.1060 B( 51-C , 52-C ) : 0.1059 B( 52-C , 53-C ) : 0.1057 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 57 sec Total time .... 57.137 sec Sum of individual times .... 55.153 sec ( 96.5%) SCF preparation .... 10.714 sec ( 18.8%) Fock matrix formation .... 14.542 sec ( 25.5%) Startup .... 0.769 sec ( 5.3% of F) Split-RI-J .... 4.666 sec ( 32.1% of F) XC integration .... 4.358 sec ( 30.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.364 sec ( 8.3% of XC) Density eval. .... 0.679 sec ( 15.6% of XC) XC-Functional eval. .... 0.183 sec ( 4.2% of XC) XC-Potential eval. .... 0.528 sec ( 12.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 3.198 sec ( 5.6%) Total Energy calculation .... 1.589 sec ( 2.8%) Population analysis .... 0.580 sec ( 1.0%) Orbital Transformation .... 0.543 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.532 sec ( 0.9%) SOSCF solution .... 23.454 sec ( 41.0%) Finished LeanSCF after 57.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 67.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 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 ( 54 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (54 nuclei) ----------------------- MaxCore ... 7500 MB Number of batches ... 1 BATCH 0: Atoms 0 - 53 (162 perturbations) => H(core) and overlap derivative integrals ... done ( 6.3 sec) => Making and storing internal U-coefficients ... done ( 0.1 sec) => RI-J derivative integrals ... done ( 19.5 sec) => RI-J response operators ... done ( 5.4 sec) => XC derivative integrals ... done ( 41.3 sec) => XC response operators ... done ( 14.9 sec) => Completing and storing right hand sides ... done ( 0.1 sec) => Total time for right hand sides = 98.6 sec geometrical perturbations done ( 98.6 sec) Property integrals calculated in 98.8 sec Maximum memory used throughout the entire PROPINT-calculation: 3356.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.020640797 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811568 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.844074050913 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 Max core memory ... 7500 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.000000 0.000000 -0.000000 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 162 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 162 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (C54.grid_cpscf.tmp) Recalculating density on grid ... (C54.grho_cpscf0.tmp) done Calculating the xc-kernel ... (C54.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1026 Dimension of the CPSCF-problem ... 139968 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 3.0e-06 Number of perturbations ... 162 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.5439e+00 ( 58.0 sec 0/162 done) ITERATION 1: ||err||_max = 4.0621e-01 ( 57.3 sec 0/162 done) ITERATION 2: ||err||_max = 1.9022e-01 ( 57.2 sec 0/162 done) ITERATION 3: ||err||_max = 9.1257e-02 ( 56.9 sec 0/162 done) ITERATION 4: ||err||_max = 5.1514e-02 ( 57.1 sec 0/162 done) ITERATION 5: ||err||_max = 2.8306e-02 ( 57.3 sec 0/162 done) ITERATION 6: ||err||_max = 1.2084e-02 ( 56.4 sec 0/162 done) ITERATION 7: ||err||_max = 5.9300e-03 ( 58.3 sec 0/162 done) ITERATION 8: ||err||_max = 3.8588e-03 ( 56.9 sec 0/162 done) ITERATION 9: ||err||_max = 2.6006e-03 ( 56.8 sec 0/162 done) ITERATION 10: ||err||_max = 1.0880e-03 ( 57.2 sec 0/162 done) ITERATION 11: ||err||_max = 4.3617e-04 ( 56.8 sec 0/162 done) ITERATION 12: ||err||_max = 2.6618e-04 ( 56.7 sec 14/162 done) ITERATION 13: ||err||_max = 1.0135e-04 ( 51.7 sec 54/162 done) ITERATION 14: ||err||_max = 4.4580e-05 ( 38.8 sec 54/162 done) ITERATION 15: ||err||_max = 2.2704e-05 ( 37.5 sec 54/162 done) ITERATION 16: ||err||_max = 7.9556e-06 ( 38.0 sec 65/162 done) ITERATION 17: ||err||_max = 4.4228e-06 ( 34.8 sec 90/162 done) ITERATION 18: ||err||_max = 2.2453e-06 ( 25.0 sec 162/162 done) CP-SCF equations solved in 970.6 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 2842.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C54.gbw Number of atoms ... 54 Number of basis functions ... 1026 Max core memory ... 7500 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.000000 0.000000 -0.000000 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -2055.8262448219752514 Eh Basis : AO X Y Z Electronic contribution: 0.000059754 -0.000001221 -0.000000523 Nuclear contribution : -0.000000000 0.000000000 -0.000000000 ----------------------------------------- Total Dipole Moment : 0.000059754 -0.000001221 -0.000000523 ----------------------------------------- Magnitude (a.u.) : 0.000059768 Magnitude (Debye) : 0.000151919 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000434 0.000431 0.000216 Rotational constants in MHz : 12.999137 12.907938 6.476689 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000060 0.000004 -0.000001 x,y,z [Debye]: 0.000152 0.000009 -0.000001 Dipole moment calculation done in 0.1 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 ( 1.0 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 4.9 sec) => RI-J Hessian ... done ( 8.9 sec) => XC-Hessian ... done ( 4.3 sec) => Van der Waals-Hessian ... done ( 0.2 sec) => GCP-Hessian ... done ( 0.3 sec) => Explicit contributions done Dipole derivatives ... done ( 0.3 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: 7.17 cm**-1 7: 7.41 cm**-1 8: 8.89 cm**-1 9: 8.89 cm**-1 10: 19.81 cm**-1 11: 19.97 cm**-1 12: 20.33 cm**-1 13: 20.40 cm**-1 14: 36.76 cm**-1 15: 36.82 cm**-1 16: 38.07 cm**-1 17: 38.16 cm**-1 18: 58.71 cm**-1 19: 58.78 cm**-1 20: 60.47 cm**-1 21: 60.50 cm**-1 22: 85.13 cm**-1 23: 85.21 cm**-1 24: 87.15 cm**-1 25: 87.16 cm**-1 26: 115.46 cm**-1 27: 115.62 cm**-1 28: 117.59 cm**-1 29: 117.77 cm**-1 30: 149.09 cm**-1 31: 149.33 cm**-1 32: 151.03 cm**-1 33: 151.88 cm**-1 34: 156.60 cm**-1 35: 184.90 cm**-1 36: 185.85 cm**-1 37: 187.66 cm**-1 38: 187.70 cm**-1 39: 220.24 cm**-1 40: 221.02 cm**-1 41: 222.81 cm**-1 42: 223.37 cm**-1 43: 224.90 cm**-1 44: 225.89 cm**-1 45: 261.13 cm**-1 46: 261.26 cm**-1 47: 263.31 cm**-1 48: 263.64 cm**-1 49: 294.41 cm**-1 50: 298.43 cm**-1 51: 298.56 cm**-1 52: 300.63 cm**-1 53: 300.76 cm**-1 54: 333.64 cm**-1 55: 333.85 cm**-1 56: 335.80 cm**-1 57: 335.92 cm**-1 58: 347.93 cm**-1 59: 347.95 cm**-1 60: 365.71 cm**-1 61: 365.86 cm**-1 62: 367.73 cm**-1 63: 367.84 cm**-1 64: 394.01 cm**-1 65: 394.15 cm**-1 66: 395.92 cm**-1 67: 396.07 cm**-1 68: 417.90 cm**-1 69: 418.03 cm**-1 70: 419.71 cm**-1 71: 420.06 cm**-1 72: 437.00 cm**-1 73: 437.66 cm**-1 74: 438.79 cm**-1 75: 439.94 cm**-1 76: 451.73 cm**-1 77: 452.92 cm**-1 78: 454.56 cm**-1 79: 454.60 cm**-1 80: 455.91 cm**-1 81: 463.16 cm**-1 82: 463.44 cm**-1 83: 465.40 cm**-1 84: 466.49 cm**-1 85: 469.20 cm**-1 86: 469.86 cm**-1 87: 470.66 cm**-1 88: 470.87 cm**-1 89: 473.91 cm**-1 90: 474.13 cm**-1 91: 474.53 cm**-1 92: 474.58 cm**-1 93: 475.23 cm**-1 94: 475.28 cm**-1 95: 476.68 cm**-1 96: 476.94 cm**-1 97: 477.59 cm**-1 98: 477.66 cm**-1 99: 477.95 cm**-1 100: 477.97 cm**-1 101: 479.03 cm**-1 102: 479.41 cm**-1 103: 479.44 cm**-1 104: 482.85 cm**-1 105: 482.87 cm**-1 106: 484.96 cm**-1 107: 485.13 cm**-1 108: 486.19 cm**-1 109: 486.38 cm**-1 110: 486.54 cm**-1 111: 486.64 cm**-1 112: 487.42 cm**-1 113: 487.43 cm**-1 114: 490.23 cm**-1 115: 490.30 cm**-1 116: 635.96 cm**-1 117: 636.00 cm**-1 118: 781.44 cm**-1 119: 781.48 cm**-1 120: 924.93 cm**-1 121: 924.97 cm**-1 122: 1065.34 cm**-1 123: 1065.35 cm**-1 124: 1201.68 cm**-1 125: 1201.90 cm**-1 126: 1333.45 cm**-1 127: 1333.58 cm**-1 128: 1459.67 cm**-1 129: 1459.90 cm**-1 130: 1579.82 cm**-1 131: 1579.96 cm**-1 132: 1593.94 cm**-1 133: 1594.45 cm**-1 134: 1693.05 cm**-1 135: 1693.12 cm**-1 136: 1798.51 cm**-1 137: 1798.70 cm**-1 138: 1895.46 cm**-1 139: 1895.72 cm**-1 140: 1911.94 cm**-1 141: 1912.40 cm**-1 142: 1983.09 cm**-1 143: 1983.21 cm**-1 144: 2060.20 cm**-1 145: 2060.38 cm**-1 146: 2075.36 cm**-1 147: 2075.57 cm**-1 148: 2125.74 cm**-1 149: 2126.02 cm**-1 150: 2168.86 cm**-1 151: 2168.97 cm**-1 152: 2178.59 cm**-1 153: 2178.61 cm**-1 154: 2216.65 cm**-1 155: 2217.04 cm**-1 156: 2219.95 cm**-1 157: 2220.02 cm**-1 158: 2238.52 cm**-1 159: 2238.62 cm**-1 160: 2240.97 cm**-1 161: 2241.00 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 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152 -0.000047 -0.000068 -0.000078 0.000027 -0.000071 0.000043 153 -0.004303 0.002992 0.000382 -0.005819 -0.001893 -0.005142 154 -0.135966 0.136441 0.099729 -0.165221 -0.004136 -0.193107 155 0.000046 -0.000045 -0.000032 0.000055 0.000002 0.000064 156 0.050633 0.034409 0.006674 0.060674 0.052783 0.030933 157 -0.148959 -0.104709 -0.028126 -0.179195 -0.159673 -0.087160 158 0.000017 0.000013 0.000006 0.000021 0.000020 0.000009 159 -0.050218 0.109285 0.087487 0.080549 0.102970 -0.060689 160 0.063916 -0.135414 -0.111829 -0.097033 -0.126717 0.078049 161 0.000018 -0.000040 -0.000031 -0.000030 -0.000038 0.000021 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 7.17 0.000000 0.00 0.000000 (-0.000000 -0.000000 0.000001) 7: 7.41 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000024) 8: 8.89 0.000000 0.00 0.000000 (-0.000020 0.000007 0.000001) 9: 8.89 0.000000 0.00 0.000000 ( 0.000003 0.000020 -0.000001) 10: 19.81 0.000000 0.00 0.000000 ( 0.000018 0.000063 -0.000000) 11: 19.97 0.000000 0.00 0.000000 ( 0.000093 0.000017 0.000000) 12: 20.33 0.000000 0.00 0.000000 ( 0.000005 -0.000002 -0.000005) 13: 20.40 0.000000 0.00 0.000000 ( 0.000001 0.000006 -0.000010) 14: 36.76 0.000000 0.00 0.000000 (-0.000003 -0.000063 0.000000) 15: 36.82 0.000000 0.00 0.000000 (-0.000059 0.000010 -0.000000) 16: 38.07 0.000000 0.00 0.000000 (-0.000000 -0.000000 0.000008) 17: 38.16 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000001) 18: 58.71 0.000000 0.00 0.000000 ( 0.000021 -0.000000 0.000000) 19: 58.78 0.000000 0.00 0.000000 (-0.000030 0.000058 -0.000000) 20: 60.47 0.000000 0.00 0.000000 ( 0.000002 -0.000002 -0.000000) 21: 60.50 0.000000 0.00 0.000000 ( 0.000002 -0.000002 0.000000) 22: 85.13 0.000000 0.00 0.000000 (-0.000007 0.000003 -0.000000) 23: 85.21 0.000000 0.00 0.000000 ( 0.000003 0.000002 0.000000) 24: 87.15 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000000) 25: 87.16 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000002) 26: 115.46 0.000000 0.00 0.000000 (-0.000056 -0.000004 -0.000000) 27: 115.62 0.000000 0.00 0.000000 (-0.000109 0.000054 -0.000000) 28: 117.59 0.000000 0.00 0.000000 (-0.000004 0.000000 -0.000000) 29: 117.77 0.000000 0.00 0.000000 ( 0.000002 0.000005 -0.000000) 30: 149.09 0.000000 0.00 0.000000 (-0.000019 -0.000003 0.000000) 31: 149.33 0.000000 0.00 0.000000 ( 0.000000 -0.000008 0.000000) 32: 151.03 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000000) 33: 151.88 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000002) 34: 156.60 0.000000 0.00 0.000000 (-0.000001 -0.000000 -0.000000) 35: 184.90 0.000000 0.00 0.000000 ( 0.000155 -0.000126 0.000000) 36: 185.85 0.000000 0.00 0.000000 (-0.000024 -0.000076 -0.000000) 37: 187.66 0.000000 0.00 0.000000 ( 0.000001 -0.000002 -0.000000) 38: 187.70 0.000000 0.00 0.000000 ( 0.000001 0.000008 -0.000000) 39: 220.24 0.006140 31.03 0.008700 (-0.009592 -0.092780 -0.000000) 40: 221.02 0.006216 31.41 0.008776 (-0.093187 0.009611 -0.000000) 41: 222.81 0.000001 0.00 0.000001 ( 0.000269 -0.000810 0.000000) 42: 223.37 0.000000 0.00 0.000000 ( 0.000291 -0.000122 0.000000) 43: 224.90 0.000000 0.00 0.000000 ( 0.000005 0.000001 0.000001) 44: 225.89 0.000000 0.00 0.000000 ( 0.000000 -0.000002 0.000001) 45: 261.13 0.000000 0.00 0.000000 (-0.000006 -0.000074 0.000000) 46: 261.26 0.000000 0.00 0.000000 (-0.000040 0.000053 -0.000000) 47: 263.31 0.000000 0.00 0.000000 ( 0.000005 -0.000006 0.000000) 48: 263.64 0.000000 0.00 0.000000 ( 0.000002 -0.000004 -0.000000) 49: 294.41 0.000001 0.01 0.000001 ( 0.001045 0.000594 -0.000000) 50: 298.43 0.000000 0.00 0.000000 (-0.000002 0.000005 0.000000) 51: 298.56 0.000000 0.00 0.000000 (-0.000000 -0.000026 0.000000) 52: 300.63 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000006) 53: 300.76 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 54: 333.64 0.000000 0.00 0.000000 ( 0.000056 -0.000049 0.000000) 55: 333.85 0.000000 0.00 0.000000 (-0.000015 0.000034 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0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000002) 72: 437.00 0.000000 0.00 0.000000 ( 0.000009 0.000011 -0.000000) 73: 437.66 0.000000 0.00 0.000000 ( 0.000028 0.000165 -0.000000) 74: 438.79 0.000000 0.00 0.000000 (-0.000003 -0.000001 0.000000) 75: 439.94 0.000000 0.00 0.000000 (-0.000002 -0.000003 -0.000000) 76: 451.73 0.000000 0.00 0.000000 (-0.000005 0.000013 -0.000000) 77: 452.92 0.000000 0.00 0.000000 (-0.000017 0.000005 0.000000) 78: 454.56 0.000000 0.00 0.000000 ( 0.000000 -0.000000 -0.000001) 79: 454.60 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000003) 80: 455.91 0.000000 0.00 0.000000 ( 0.000063 -0.000552 0.000000) 81: 463.16 0.000000 0.00 0.000000 (-0.000077 0.000144 0.000000) 82: 463.44 0.000000 0.00 0.000000 ( 0.000103 -0.000118 -0.000000) 83: 465.40 0.000000 0.00 0.000000 ( 0.000001 -0.000005 -0.000000) 84: 466.49 0.000000 0.00 0.000000 (-0.000002 -0.000000 0.000000) 85: 469.20 0.000000 0.00 0.000000 ( 0.000089 0.000083 -0.000000) 86: 469.86 0.000000 0.00 0.000000 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0.000004) 102: 479.41 0.000000 0.00 0.000000 ( 0.000000 0.000001 0.000000) 103: 479.44 0.000000 0.00 0.000000 ( 0.000002 -0.000001 -0.000000) 104: 482.85 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000002) 105: 482.87 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000003) 106: 484.96 0.000000 0.00 0.000000 ( 0.000001 -0.000002 0.000000) 107: 485.13 0.000000 0.00 0.000000 (-0.000001 -0.000000 -0.000001) 108: 486.19 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000002) 109: 486.38 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000005) 110: 486.54 0.000000 0.00 0.000000 (-0.000000 0.000000 -0.000001) 111: 486.64 0.000000 0.00 0.000000 (-0.000000 -0.000000 0.000002) 112: 487.42 0.000000 0.00 0.000000 (-0.000002 0.000001 -0.000000) 113: 487.43 0.000000 0.00 0.000000 (-0.000003 -0.000000 -0.000000) 114: 490.23 0.000000 0.00 0.000000 (-0.000185 -0.000153 -0.000000) 115: 490.30 0.000000 0.00 0.000000 ( 0.000121 -0.000236 0.000000) 116: 635.96 0.000000 0.00 0.000000 ( 0.000024 0.000124 -0.000001) 117: 636.00 0.000000 0.00 0.000000 ( 0.000119 -0.000026 0.000002) 118: 781.44 0.000000 0.00 0.000000 (-0.000025 0.000010 0.000000) 119: 781.48 0.000000 0.00 0.000000 (-0.000052 -0.000033 -0.000000) 120: 924.93 0.000000 0.00 0.000000 ( 0.000003 -0.000001 0.000000) 121: 924.97 0.000000 0.00 0.000000 (-0.000001 -0.000001 -0.000002) 122: 1065.34 0.000000 0.00 0.000000 (-0.000033 0.000023 0.000000) 123: 1065.35 0.000000 0.00 0.000000 (-0.000034 -0.000070 0.000000) 124: 1201.68 0.000000 0.00 0.000000 (-0.000004 -0.000000 0.000000) 125: 1201.90 0.000000 0.00 0.000000 (-0.000000 -0.000002 0.000000) 126: 1333.45 0.000000 0.00 0.000000 (-0.000060 -0.000044 0.000000) 127: 1333.58 0.000000 0.00 0.000000 ( 0.000045 -0.000050 -0.000000) 128: 1459.67 0.000000 0.00 0.000000 (-0.000001 0.000006 -0.000000) 129: 1459.90 0.000000 0.00 0.000000 (-0.000001 0.000001 -0.000000) 130: 1579.82 0.000000 0.00 0.000000 ( 0.000033 -0.000031 0.000000) 131: 1579.96 0.000000 0.00 0.000000 (-0.000030 -0.000043 -0.000000) 132: 1593.94 0.000000 0.00 0.000000 ( 0.000073 -0.000081 -0.000000) 133: 1594.45 0.000000 0.00 0.000000 (-0.000092 -0.000115 -0.000000) 134: 1693.05 0.000000 0.00 0.000000 (-0.000002 0.000003 -0.000000) 135: 1693.12 0.000000 0.00 0.000000 ( 0.000000 -0.000003 -0.000000) 136: 1798.51 0.000000 0.00 0.000000 (-0.000052 0.000041 0.000000) 137: 1798.70 0.000000 0.00 0.000000 (-0.000038 -0.000037 0.000000) 138: 1895.46 0.000000 0.00 0.000000 (-0.000003 -0.000001 0.000000) 139: 1895.72 0.000000 0.00 0.000000 ( 0.000002 0.000004 0.000000) 140: 1911.94 0.000000 0.00 0.000000 (-0.000230 0.000127 0.000000) 141: 1912.40 0.000000 0.00 0.000000 (-0.000048 -0.000124 -0.000000) 142: 1983.09 0.000000 0.00 0.000000 ( 0.000026 -0.000001 0.000000) 143: 1983.21 0.000000 0.00 0.000000 (-0.000001 -0.000010 0.000000) 144: 2060.20 0.000000 0.00 0.000000 (-0.000000 -0.000005 -0.000000) 145: 2060.38 0.000000 0.00 0.000000 ( 0.000003 -0.000000 0.000000) 146: 2075.36 0.000000 0.00 0.000000 ( 0.000021 0.000022 -0.000000) 147: 2075.57 0.000000 0.00 0.000000 ( 0.000007 0.000026 0.000000) 148: 2125.74 0.000000 0.00 0.000000 ( 0.000026 0.000024 0.000000) 149: 2126.02 0.000000 0.00 0.000000 ( 0.000020 0.000029 0.000000) 150: 2168.86 0.000000 0.00 0.000000 (-0.000011 -0.000016 0.000000) 151: 2168.97 0.000000 0.00 0.000000 ( 0.000100 0.000058 -0.000000) 152: 2178.59 0.000000 0.00 0.000000 (-0.000004 0.000001 -0.000000) 153: 2178.61 0.000000 0.00 0.000000 (-0.000001 0.000003 -0.000000) 154: 2216.65 0.000000 0.00 0.000000 ( 0.000025 -0.000038 0.000000) 155: 2217.04 0.000000 0.00 0.000000 (-0.000018 0.000019 -0.000000) 156: 2219.95 0.000000 0.00 0.000000 (-0.000013 0.000012 0.000000) 157: 2220.02 0.000000 0.00 0.000000 ( 0.000006 0.000027 0.000000) 158: 2238.52 0.000000 0.00 0.000000 (-0.000005 -0.000006 0.000000) 159: 2238.62 0.000000 0.00 0.000000 ( 0.000008 0.000002 -0.000000) 160: 2240.97 0.000000 0.00 0.000000 (-0.000047 -0.000064 -0.000000) 161: 2241.00 0.000000 0.00 0.000000 ( 0.000035 -0.000009 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 156 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 648.59 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. 7.17 E(vib) ... 0.58 freq. 7.41 E(vib) ... 0.58 freq. 8.89 E(vib) ... 0.58 freq. 8.89 E(vib) ... 0.58 freq. 19.81 E(vib) ... 0.56 freq. 19.97 E(vib) ... 0.56 freq. 20.33 E(vib) ... 0.56 freq. 20.40 E(vib) ... 0.56 freq. 36.76 E(vib) ... 0.54 freq. 36.82 E(vib) ... 0.54 freq. 38.07 E(vib) ... 0.54 freq. 38.16 E(vib) ... 0.54 freq. 58.71 E(vib) ... 0.51 freq. 58.78 E(vib) ... 0.51 freq. 60.47 E(vib) ... 0.51 freq. 60.50 E(vib) ... 0.51 freq. 85.13 E(vib) ... 0.48 freq. 85.21 E(vib) ... 0.48 freq. 87.15 E(vib) ... 0.48 freq. 87.16 E(vib) ... 0.48 freq. 115.46 E(vib) ... 0.44 freq. 115.62 E(vib) ... 0.44 freq. 117.59 E(vib) ... 0.44 freq. 117.77 E(vib) ... 0.44 freq. 149.09 E(vib) ... 0.40 freq. 149.33 E(vib) ... 0.40 freq. 151.03 E(vib) ... 0.40 freq. 151.88 E(vib) ... 0.40 freq. 156.60 E(vib) ... 0.40 freq. 184.90 E(vib) ... 0.37 freq. 185.85 E(vib) ... 0.37 freq. 187.66 E(vib) ... 0.36 freq. 187.70 E(vib) ... 0.36 freq. 220.24 E(vib) ... 0.33 freq. 221.02 E(vib) ... 0.33 freq. 222.81 E(vib) ... 0.33 freq. 223.37 E(vib) ... 0.33 freq. 224.90 E(vib) ... 0.33 freq. 225.89 E(vib) ... 0.33 freq. 261.13 E(vib) ... 0.30 freq. 261.26 E(vib) ... 0.30 freq. 263.31 E(vib) ... 0.29 freq. 263.64 E(vib) ... 0.29 freq. 294.41 E(vib) ... 0.27 freq. 298.43 E(vib) ... 0.26 freq. 298.56 E(vib) ... 0.26 freq. 300.63 E(vib) ... 0.26 freq. 300.76 E(vib) ... 0.26 freq. 333.64 E(vib) ... 0.24 freq. 333.85 E(vib) ... 0.24 freq. 335.80 E(vib) ... 0.24 freq. 335.92 E(vib) ... 0.24 freq. 347.93 E(vib) ... 0.23 freq. 347.95 E(vib) ... 0.23 freq. 365.71 E(vib) ... 0.22 freq. 365.86 E(vib) ... 0.22 freq. 367.73 E(vib) ... 0.21 freq. 367.84 E(vib) ... 0.21 freq. 394.01 E(vib) ... 0.20 freq. 394.15 E(vib) ... 0.20 freq. 395.92 E(vib) ... 0.20 freq. 396.07 E(vib) ... 0.20 freq. 417.90 E(vib) ... 0.18 freq. 418.03 E(vib) ... 0.18 freq. 419.71 E(vib) ... 0.18 freq. 420.06 E(vib) ... 0.18 freq. 437.00 E(vib) ... 0.17 freq. 437.66 E(vib) ... 0.17 freq. 438.79 E(vib) ... 0.17 freq. 439.94 E(vib) ... 0.17 freq. 451.73 E(vib) ... 0.16 freq. 452.92 E(vib) ... 0.16 freq. 454.56 E(vib) ... 0.16 freq. 454.60 E(vib) ... 0.16 freq. 455.91 E(vib) ... 0.16 freq. 463.16 E(vib) ... 0.16 freq. 463.44 E(vib) ... 0.16 freq. 465.40 E(vib) ... 0.16 freq. 466.49 E(vib) ... 0.16 freq. 469.20 E(vib) ... 0.16 freq. 469.86 E(vib) ... 0.16 freq. 470.66 E(vib) ... 0.15 freq. 470.87 E(vib) ... 0.15 freq. 473.91 E(vib) ... 0.15 freq. 474.13 E(vib) ... 0.15 freq. 474.53 E(vib) ... 0.15 freq. 474.58 E(vib) ... 0.15 freq. 475.23 E(vib) ... 0.15 freq. 475.28 E(vib) ... 0.15 freq. 476.68 E(vib) ... 0.15 freq. 476.94 E(vib) ... 0.15 freq. 477.59 E(vib) ... 0.15 freq. 477.66 E(vib) ... 0.15 freq. 477.95 E(vib) ... 0.15 freq. 477.97 E(vib) ... 0.15 freq. 479.03 E(vib) ... 0.15 freq. 479.41 E(vib) ... 0.15 freq. 479.44 E(vib) ... 0.15 freq. 482.85 E(vib) ... 0.15 freq. 482.87 E(vib) ... 0.15 freq. 484.96 E(vib) ... 0.15 freq. 485.13 E(vib) ... 0.15 freq. 486.19 E(vib) ... 0.15 freq. 486.38 E(vib) ... 0.15 freq. 486.54 E(vib) ... 0.15 freq. 486.64 E(vib) ... 0.15 freq. 487.42 E(vib) ... 0.15 freq. 487.43 E(vib) ... 0.15 freq. 490.23 E(vib) ... 0.15 freq. 490.30 E(vib) ... 0.15 freq. 635.96 E(vib) ... 0.09 freq. 636.00 E(vib) ... 0.09 freq. 781.44 E(vib) ... 0.05 freq. 781.48 E(vib) ... 0.05 freq. 924.93 E(vib) ... 0.03 freq. 924.97 E(vib) ... 0.03 freq. 1065.34 E(vib) ... 0.02 freq. 1065.35 E(vib) ... 0.02 freq. 1201.68 E(vib) ... 0.01 freq. 1201.90 E(vib) ... 0.01 freq. 1333.45 E(vib) ... 0.01 freq. 1333.58 E(vib) ... 0.01 freq. 1459.67 E(vib) ... 0.00 freq. 1459.90 E(vib) ... 0.00 freq. 1579.82 E(vib) ... 0.00 freq. 1579.96 E(vib) ... 0.00 freq. 1593.94 E(vib) ... 0.00 freq. 1594.45 E(vib) ... 0.00 freq. 1693.05 E(vib) ... 0.00 freq. 1693.12 E(vib) ... 0.00 freq. 1798.51 E(vib) ... 0.00 freq. 1798.70 E(vib) ... 0.00 freq. 1895.46 E(vib) ... 0.00 freq. 1895.72 E(vib) ... 0.00 freq. 1911.94 E(vib) ... 0.00 freq. 1912.40 E(vib) ... 0.00 freq. 1983.09 E(vib) ... 0.00 freq. 1983.21 E(vib) ... 0.00 freq. 2060.20 E(vib) ... 0.00 freq. 2060.38 E(vib) ... 0.00 freq. 2075.36 E(vib) ... 0.00 freq. 2075.57 E(vib) ... 0.00 freq. 2125.74 E(vib) ... 0.00 freq. 2126.02 E(vib) ... 0.00 freq. 2168.86 E(vib) ... 0.00 freq. 2168.97 E(vib) ... 0.00 freq. 2178.59 E(vib) ... 0.00 freq. 2178.61 E(vib) ... 0.00 freq. 2216.65 E(vib) ... 0.00 freq. 2217.04 E(vib) ... 0.00 freq. 2219.95 E(vib) ... 0.00 freq. 2220.02 E(vib) ... 0.00 freq. 2238.52 E(vib) ... 0.00 freq. 2238.62 E(vib) ... 0.00 freq. 2240.97 E(vib) ... 0.00 freq. 2241.00 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 ... -2055.84407405 Eh Zero point energy ... 0.25737433 Eh 161.50 kcal/mol Thermal vibrational correction ... 0.05010934 Eh 31.44 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 -2055.53375784 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.05294188 Eh 33.22 kcal/mol Non-thermal (ZPE) correction 0.25737433 Eh 161.50 kcal/mol ----------------------------------------------------------------------- Total correction 0.31031621 Eh 194.73 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -2055.53375784 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2055.53281363 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.000434 0.000431 0.000216 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 ... 0.09249663 Eh 58.04 kcal/mol Rotational entropy ... 0.02080975 Eh 13.06 kcal/mol Translational entropy ... 0.02151916 Eh 13.50 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.13482553 Eh 84.60 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)= 0.02080975 Eh 13.06 kcal/mol| | sn= 2 | S(rot)= 0.02015529 Eh 12.65 kcal/mol| | sn= 3 | S(rot)= 0.01977246 Eh 12.41 kcal/mol| | sn= 4 | S(rot)= 0.01950084 Eh 12.24 kcal/mol| | sn= 5 | S(rot)= 0.01929015 Eh 12.10 kcal/mol| | sn= 6 | S(rot)= 0.01911801 Eh 12.00 kcal/mol| | sn= 7 | S(rot)= 0.01897246 Eh 11.91 kcal/mol| | sn= 8 | S(rot)= 0.01884638 Eh 11.83 kcal/mol| | sn= 9 | S(rot)= 0.01873517 Eh 11.76 kcal/mol| | sn=10 | S(rot)= 0.01863569 Eh 11.69 kcal/mol| | sn=11 | S(rot)= 0.01854570 Eh 11.64 kcal/mol| | sn=12 | S(rot)= 0.01846355 Eh 11.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01329474 Eh 8.34 kcal/mol| | Cinfv | S(rot)= 0.01394920 Eh 8.75 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -2055.53281363 Eh Total entropy correction ... -0.13482553 Eh -84.60 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -2055.66763916 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.17643489 Eh 110.71 kcal/mol Maximum memory used throughout the entire PROP-calculation: 108.2 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 C54.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 ... 4365.174 sec (= 72.753 min) Startup calculation ... 405.557 sec (= 6.759 min) 9.3 % SCF iterations ... 2128.368 sec (= 35.473 min) 48.8 % Property integrals ... 434.624 sec (= 7.244 min) 10.0 % SCF Response ... 984.593 sec (= 16.410 min) 22.6 % Property calculations ... 34.917 sec (= 0.582 min) 0.8 % SCF Gradient evaluation ... 376.764 sec (= 6.279 min) 8.6 % Geometry relaxation ... 0.352 sec (= 0.006 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 18 minutes 15 seconds 484 msec ORCA terminated with exit code 0.