Job execution start: Wed 24 Dec 11:58:08 GMT 2025 PBS Job ID is: 1299903.pbs-7 with array index -1 PBS Job name is: C98 The output file name is: /rds/general/user/rzepa/home/MOTY/C98.out Original temporary directory is: /var/tmp/pbs.1299903.pbs-7 Temporary directory is: /dev/shm/1299903-C98 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1299903-C98-VrgO ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 6.5G 857G 1% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.1P 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 2.0T 1.8M 2.0T 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 2.0T 0 2.0T 0% /dev tmpfs 2.0T 1.8M 2.0T 1% /dev/shm tmpfs 2.0T 1.9M 2.0T 1% /run tmpfs 2.0T 0 2.0T 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda5 863G 6.5G 857G 1% /var /dev/sda2 1014M 248M 767M 25% /boot /dev/sda4 10G 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) 16511634 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 4194304000 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) 16511634 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/-1.31126200 File not found: /rds/general/user/rzepa/home/MOTY/-1.31126200 Checking file: /rds/general/user/rzepa/home/MOTY/20.11703100 File not found: /rds/general/user/rzepa/home/MOTY/20.11703100 Checking file: /rds/general/user/rzepa/home/MOTY/0.00222800 File not found: /rds/general/user/rzepa/home/MOTY/0.00222800 Checking file: /rds/general/user/rzepa/home/MOTY/-0.01540700 File not found: /rds/general/user/rzepa/home/MOTY/-0.01540700 Checking file: /rds/general/user/rzepa/home/MOTY/20.14989200 File not found: /rds/general/user/rzepa/home/MOTY/20.14989200 Checking file: /rds/general/user/rzepa/home/MOTY/0.00035400 File not found: /rds/general/user/rzepa/home/MOTY/0.00035400 Checking file: /rds/general/user/rzepa/home/MOTY/1.23950600 File not found: /rds/general/user/rzepa/home/MOTY/1.23950600 Checking file: /rds/general/user/rzepa/home/MOTY/20.09978100 File not found: 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/rds/general/user/rzepa/home/MOTY/-0.01058100 Checking file: /rds/general/user/rzepa/home/MOTY/8.57616400 File not found: /rds/general/user/rzepa/home/MOTY/8.57616400 Checking file: /rds/general/user/rzepa/home/MOTY/18.07946100 File not found: /rds/general/user/rzepa/home/MOTY/18.07946100 Checking file: /rds/general/user/rzepa/home/MOTY/-0.01184700 File not found: /rds/general/user/rzepa/home/MOTY/-0.01184700 Checking file: /rds/general/user/rzepa/home/MOTY/9.71629500 File not found: /rds/general/user/rzepa/home/MOTY/9.71629500 Checking file: /rds/general/user/rzepa/home/MOTY/17.46263200 File not found: /rds/general/user/rzepa/home/MOTY/17.46263200 Checking file: /rds/general/user/rzepa/home/MOTY/-0.01295400 File not found: /rds/general/user/rzepa/home/MOTY/-0.01295400 Checking file: /rds/general/user/rzepa/home/MOTY/10.78036900 File not found: /rds/general/user/rzepa/home/MOTY/10.78036900 Checking file: /rds/general/user/rzepa/home/MOTY/16.79555700 File not found: 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20.11703100 0.00222800 C -0.01540700 20.14989200 0.00035400 C 1.23950600 20.09978100 -0.00172300 C 2.52837500 19.96149500 -0.00337600 C 3.76563800 19.74590400 -0.00530600 C 5.02568300 19.44155100 -0.00724700 C 6.22501200 19.06897300 -0.00888300 C 7.43519400 18.60439600 -0.01058100 C 8.57616400 18.07946100 -0.01184700 C 9.71629500 17.46263200 -0.01295400 C 10.78036900 16.79555700 -0.01356800 C 11.83253500 16.03832100 -0.01416400 C 12.80354000 15.24178900 -0.01430300 C 13.75094800 14.35704900 -0.01448500 C 14.61226300 13.44299500 -0.01426900 C 15.43887000 12.44443700 -0.01411100 C 16.17576000 11.42750700 -0.01350800 C 16.86749300 10.33118400 -0.01248500 C 17.46918200 9.22882000 -0.01128000 C 18.01717200 8.05408000 -0.00981100 C 18.47563400 6.88487500 -0.00813500 C 18.87263800 5.65086700 -0.00658200 C 19.18184300 4.43369400 -0.00491100 C 19.42128700 3.15968700 -0.00333200 C 19.57530200 1.91331300 -0.00175300 C 19.65440800 0.61943100 -0.00024800 C 19.65319800 -0.63645600 0.00118900 C 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-0.00671500 C -5.02728500 -19.49313400 -0.00790800 C -6.26543300 -19.10930900 -0.00885000 C -13.74537400 -14.40287200 -0.01287200 C -14.62778900 -13.45323400 -0.01215500 C -15.42130100 -12.47981200 -0.01175400 C -16.17516300 -11.42515400 -0.01063500 C -16.83914500 -10.35920200 -0.00943400 C -17.45300600 -9.21738700 -0.00789900 C -17.97696200 -8.07602700 -0.00649700 C -18.44199000 -6.86591200 -0.00529700 C -18.81820100 -5.66777200 -0.00463000 C -19.13028500 -4.40952100 -0.00407600 C -19.35855100 -3.17459500 -0.00342200 C -19.51492900 -1.88767500 -0.00312100 C -19.59030200 -0.63405700 -0.00262600 C -19.58959100 0.66227800 -0.00151000 C -19.51312200 1.91584000 -0.00009100 C -19.35750800 3.20280400 0.00151700 C -19.13249800 4.43835900 0.00281800 C -18.82549600 5.69782600 0.00475600 C -18.45521200 6.89787700 0.00720700 C -17.99739400 8.11065900 0.00917400 C -17.48159100 9.25581300 0.01116100 C -16.87480500 10.40130300 0.01227100 C -16.21679000 11.47105900 0.01317800 C -15.46876900 12.52974500 0.01353200 C -14.67885100 13.50619600 0.01394500 C -13.79894300 14.45802700 0.01388100 C -12.88702100 15.32169100 0.01387600 C -11.88857600 16.14826500 0.01364300 C -10.86964300 16.88251800 0.01344900 C -9.77009100 17.56890500 0.01227100 C -8.66291500 18.16194700 0.01143700 C -7.48223900 18.69677000 0.01017100 C -6.30650400 19.13849400 0.00888100 C -5.06542200 19.51251200 0.00728600 C -3.84157600 19.79448700 0.00574900 C -2.56169700 20.00024700 0.00400500 C -12.83249100 -15.26539100 -0.01252100 C -11.83430800 -16.09250900 -0.01241200 C -10.81694000 -16.82877000 -0.01173100 C -9.71967200 -17.51902500 -0.01129300 C -8.61549500 -18.11744800 -0.01047200 C -7.43804900 -18.65955400 -0.00981100 * 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 24 11:58:27 2025 * Host name: cx3-8-2 * Process ID: 3858325 * Working dir.: /var/tmp/pbs.1299903.pbs-7 *********************************** NOTE: MaxCore=27000 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: Old DensityContainer found on disk! Will remove this file - If you want to keep old densities, please start your calculation with a different basename. WARNING: SCAN, rSCAN, or r2SCAN functional requested. ===> : libXC variant has now been activated. ================================================================================ INPUT FILE ================================================================================ NAME = C98.inp | 1> # avogadro generated ORCA file | 2> # C18H18 | Geometry Optimization | revPBE/def2-TZVP | 3> # | 4> ! r2SCAN-3c def2-mTZVPP freq extremeSCF | 5> | 6> %maxcore 27000 | 7> | 8> %pal | 9> nprocs 128 | 10> end | 11> | 12> * xyz 0 1 | 13> C -1.31126200 20.11703100 0.00222800 | 14> C -0.01540700 20.14989200 0.00035400 | 15> C 1.23950600 20.09978100 -0.00172300 | 16> C 2.52837500 19.96149500 -0.00337600 | 17> C 3.76563800 19.74590400 -0.00530600 | 18> C 5.02568300 19.44155100 -0.00724700 | 19> C 6.22501200 19.06897300 -0.00888300 | 20> C 7.43519400 18.60439600 -0.01058100 | 21> C 8.57616400 18.07946100 -0.01184700 | 22> C 9.71629500 17.46263200 -0.01295400 | 23> C 10.78036900 16.79555700 -0.01356800 | 24> C 11.83253500 16.03832100 -0.01416400 | 25> C 12.80354000 15.24178900 -0.01430300 | 26> C 13.75094800 14.35704900 -0.01448500 | 27> C 14.61226300 13.44299500 -0.01426900 | 28> C 15.43887000 12.44443700 -0.01411100 | 29> C 16.17576000 11.42750700 -0.01350800 | 30> C 16.86749300 10.33118400 -0.01248500 | 31> C 17.46918200 9.22882000 -0.01128000 | 32> C 18.01717200 8.05408000 -0.00981100 | 33> C 18.47563400 6.88487500 -0.00813500 | 34> C 18.87263800 5.65086700 -0.00658200 | 35> C 19.18184300 4.43369400 -0.00491100 | 36> C 19.42128700 3.15968700 -0.00333200 | 37> C 19.57530200 1.91331300 -0.00175300 | 38> C 19.65440800 0.61943100 -0.00024800 | 39> C 19.65319800 -0.63645600 0.00118900 | 40> C 19.57156900 -1.93018600 0.00253300 | 41> C 19.41518400 -3.17628900 0.00385400 | 42> C 19.17418000 -4.45001900 0.00589100 | 43> C 18.86437500 -5.66706000 0.00759300 | 44> C 18.46791900 -6.90125300 0.00925700 | 45> C 18.01084900 -8.07102500 0.01093300 | 46> C 17.46573800 -9.24711400 0.01235500 | 47> C 16.86786400 -10.35157300 0.01333100 | 48> C 16.18096100 -11.45092900 0.01427900 | 49> C 15.44978800 -12.47195800 0.01471000 | 50> C 14.62955500 -13.47575800 0.01514900 | 51> C 13.77418300 -14.39536200 0.01503800 | 52> C 12.83243900 -15.28611900 0.01491100 | 53> C 11.86613700 -16.08833200 0.01423800 | 54> C 10.81729700 -16.85018400 0.01345100 | 55> C 9.75519700 -17.52036600 0.01204300 | 56> C 8.61564400 -18.13828200 0.01047900 | 57> C 7.47430600 -18.66238900 0.00856800 | 58> C 6.26309000 -19.12429000 0.00661100 | 59> C 5.06260100 -19.49309600 0.00454900 | 60> C 3.80111700 -19.79149200 0.00246800 | 61> C 2.56254000 -19.99932700 0.00041300 | 62> C 1.27276800 -20.12859200 -0.00133100 | 63> C 0.01752600 -20.16973000 -0.00277800 | 64> C -1.27803000 -20.12612200 -0.00446500 | 65> C -2.52773700 -20.00181600 -0.00546500 | 66> C -3.80577200 -19.78486800 -0.00671500 | 67> C -5.02728500 -19.49313400 -0.00790800 | 68> C -6.26543300 -19.10930900 -0.00885000 | 69> C -13.74537400 -14.40287200 -0.01287200 | 70> C -14.62778900 -13.45323400 -0.01215500 | 71> C -15.42130100 -12.47981200 -0.01175400 | 72> C -16.17516300 -11.42515400 -0.01063500 | 73> C -16.83914500 -10.35920200 -0.00943400 | 74> C -17.45300600 -9.21738700 -0.00789900 | 75> C -17.97696200 -8.07602700 -0.00649700 | 76> C -18.44199000 -6.86591200 -0.00529700 | 77> C -18.81820100 -5.66777200 -0.00463000 | 78> C -19.13028500 -4.40952100 -0.00407600 | 79> C -19.35855100 -3.17459500 -0.00342200 | 80> C -19.51492900 -1.88767500 -0.00312100 | 81> C -19.59030200 -0.63405700 -0.00262600 | 82> C -19.58959100 0.66227800 -0.00151000 | 83> C -19.51312200 1.91584000 -0.00009100 | 84> C -19.35750800 3.20280400 0.00151700 | 85> C -19.13249800 4.43835900 0.00281800 | 86> C -18.82549600 5.69782600 0.00475600 | 87> C -18.45521200 6.89787700 0.00720700 | 88> C -17.99739400 8.11065900 0.00917400 | 89> C -17.48159100 9.25581300 0.01116100 | 90> C -16.87480500 10.40130300 0.01227100 | 91> C -16.21679000 11.47105900 0.01317800 | 92> C -15.46876900 12.52974500 0.01353200 | 93> C -14.67885100 13.50619600 0.01394500 | 94> C -13.79894300 14.45802700 0.01388100 | 95> C -12.88702100 15.32169100 0.01387600 | 96> C -11.88857600 16.14826500 0.01364300 | 97> C -10.86964300 16.88251800 0.01344900 | 98> C -9.77009100 17.56890500 0.01227100 | 99> C -8.66291500 18.16194700 0.01143700 |100> C -7.48223900 18.69677000 0.01017100 |101> C -6.30650400 19.13849400 0.00888100 |102> C -5.06542200 19.51251200 0.00728600 |103> C -3.84157600 19.79448700 0.00574900 |104> C -2.56169700 20.00024700 0.00400500 |105> C -12.83249100 -15.26539100 -0.01252100 |106> C -11.83430800 -16.09250900 -0.01241200 |107> C -10.81694000 -16.82877000 -0.01173100 |108> C -9.71967200 -17.51902500 -0.01129300 |109> C -8.61549500 -18.11744800 -0.01047200 |110> C -7.43804900 -18.65955400 -0.00981100 |111> * |112> |113> |114> |115> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.311262 20.117031 0.002228 C -0.015407 20.149892 0.000354 C 1.239506 20.099781 -0.001723 C 2.528375 19.961495 -0.003376 C 3.765638 19.745904 -0.005306 C 5.025683 19.441551 -0.007247 C 6.225012 19.068973 -0.008883 C 7.435194 18.604396 -0.010581 C 8.576164 18.079461 -0.011847 C 9.716295 17.462632 -0.012954 C 10.780369 16.795557 -0.013568 C 11.832535 16.038321 -0.014164 C 12.803540 15.241789 -0.014303 C 13.750948 14.357049 -0.014485 C 14.612263 13.442995 -0.014269 C 15.438870 12.444437 -0.014111 C 16.175760 11.427507 -0.013508 C 16.867493 10.331184 -0.012485 C 17.469182 9.228820 -0.011280 C 18.017172 8.054080 -0.009811 C 18.475634 6.884875 -0.008135 C 18.872638 5.650867 -0.006582 C 19.181843 4.433694 -0.004911 C 19.421287 3.159687 -0.003332 C 19.575302 1.913313 -0.001753 C 19.654408 0.619431 -0.000248 C 19.653198 -0.636456 0.001189 C 19.571569 -1.930186 0.002533 C 19.415184 -3.176289 0.003854 C 19.174180 -4.450019 0.005891 C 18.864375 -5.667060 0.007593 C 18.467919 -6.901253 0.009257 C 18.010849 -8.071025 0.010933 C 17.465738 -9.247114 0.012355 C 16.867864 -10.351573 0.013331 C 16.180961 -11.450929 0.014279 C 15.449788 -12.471958 0.014710 C 14.629555 -13.475758 0.015149 C 13.774183 -14.395362 0.015038 C 12.832439 -15.286119 0.014911 C 11.866137 -16.088332 0.014238 C 10.817297 -16.850184 0.013451 C 9.755197 -17.520366 0.012043 C 8.615644 -18.138282 0.010479 C 7.474306 -18.662389 0.008568 C 6.263090 -19.124290 0.006611 C 5.062601 -19.493096 0.004549 C 3.801117 -19.791492 0.002468 C 2.562540 -19.999327 0.000413 C 1.272768 -20.128592 -0.001331 C 0.017526 -20.169730 -0.002778 C -1.278030 -20.126122 -0.004465 C -2.527737 -20.001816 -0.005465 C -3.805772 -19.784868 -0.006715 C -5.027285 -19.493134 -0.007908 C -6.265433 -19.109309 -0.008850 C -13.745374 -14.402872 -0.012872 C -14.627789 -13.453234 -0.012155 C -15.421301 -12.479812 -0.011754 C -16.175163 -11.425154 -0.010635 C -16.839145 -10.359202 -0.009434 C -17.453006 -9.217387 -0.007899 C -17.976962 -8.076027 -0.006497 C -18.441990 -6.865912 -0.005297 C -18.818201 -5.667772 -0.004630 C -19.130285 -4.409521 -0.004076 C -19.358551 -3.174595 -0.003422 C -19.514929 -1.887675 -0.003121 C -19.590302 -0.634057 -0.002626 C -19.589591 0.662278 -0.001510 C -19.513122 1.915840 -0.000091 C -19.357508 3.202804 0.001517 C -19.132498 4.438359 0.002818 C -18.825496 5.697826 0.004756 C -18.455212 6.897877 0.007207 C -17.997394 8.110659 0.009174 C -17.481591 9.255813 0.011161 C -16.874805 10.401303 0.012271 C -16.216790 11.471059 0.013178 C -15.468769 12.529745 0.013532 C -14.678851 13.506196 0.013945 C -13.798943 14.458027 0.013881 C -12.887021 15.321691 0.013876 C -11.888576 16.148265 0.013643 C -10.869643 16.882518 0.013449 C -9.770091 17.568905 0.012271 C -8.662915 18.161947 0.011437 C -7.482239 18.696770 0.010171 C -6.306504 19.138494 0.008881 C -5.065422 19.512512 0.007286 C -3.841576 19.794487 0.005749 C -2.561697 20.000247 0.004005 C -12.832491 -15.265391 -0.012521 C -11.834308 -16.092509 -0.012412 C -10.816940 -16.828770 -0.011731 C -9.719672 -17.519025 -0.011293 C -8.615495 -18.117448 -0.010472 C -7.438049 -18.659554 -0.009811 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.477926 38.015679 0.004210 1 C 6.0000 0 12.011 -0.029115 38.077778 0.000669 2 C 6.0000 0 12.011 2.342327 37.983081 -0.003256 3 C 6.0000 0 12.011 4.777936 37.721759 -0.006380 4 C 6.0000 0 12.011 7.116025 37.314351 -0.010027 5 C 6.0000 0 12.011 9.497165 36.739207 -0.013695 6 C 6.0000 0 12.011 11.763568 36.035137 -0.016786 7 C 6.0000 0 12.011 14.050480 35.157213 -0.019995 8 C 6.0000 0 12.011 16.206601 34.165230 -0.022388 9 C 6.0000 0 12.011 18.361137 32.999592 -0.024480 10 C 6.0000 0 12.011 20.371945 31.739003 -0.025640 11 C 6.0000 0 12.011 22.360251 30.308034 -0.026766 12 C 6.0000 0 12.011 24.195184 28.802807 -0.027029 13 C 6.0000 0 12.011 25.985526 27.130891 -0.027373 14 C 6.0000 0 12.011 27.613175 25.403579 -0.026965 15 C 6.0000 0 12.011 29.175236 23.516578 -0.026666 16 C 6.0000 0 12.011 30.567756 21.594859 -0.025526 17 C 6.0000 0 12.011 31.874942 19.523108 -0.023593 18 C 6.0000 0 12.011 33.011970 17.439942 -0.021316 19 C 6.0000 0 12.011 34.047521 15.220005 -0.018540 20 C 6.0000 0 12.011 34.913888 13.010528 -0.015373 21 C 6.0000 0 12.011 35.664117 10.678591 -0.012438 22 C 6.0000 0 12.011 36.248430 8.378467 -0.009280 23 C 6.0000 0 12.011 36.700914 5.970943 -0.006297 24 C 6.0000 0 12.011 36.991960 3.615638 -0.003313 25 C 6.0000 0 12.011 37.141448 1.170555 -0.000469 26 C 6.0000 0 12.011 37.139162 -1.202728 0.002247 27 C 6.0000 0 12.011 36.984905 -3.647523 0.004787 28 C 6.0000 0 12.011 36.689381 -6.002316 0.007283 29 C 6.0000 0 12.011 36.233949 -8.409317 0.011132 30 C 6.0000 0 12.011 35.648502 -10.709191 0.014349 31 C 6.0000 0 12.011 34.899309 -13.041478 0.017493 32 C 6.0000 0 12.011 34.035572 -15.252027 0.020660 33 C 6.0000 0 12.011 33.005462 -17.474513 0.023348 34 C 6.0000 0 12.011 31.875643 -19.561638 0.025192 35 C 6.0000 0 12.011 30.577585 -21.639120 0.026983 36 C 6.0000 0 12.011 29.195868 -23.568585 0.027798 37 C 6.0000 0 12.011 27.645852 -25.465492 0.028627 38 C 6.0000 0 12.011 26.029434 -27.203292 0.028418 39 C 6.0000 0 12.011 24.249795 -28.886579 0.028178 40 C 6.0000 0 12.011 22.423749 -30.402541 0.026906 41 C 6.0000 0 12.011 20.441729 -31.842233 0.025419 42 C 6.0000 0 12.011 18.434651 -33.108694 0.022758 43 C 6.0000 0 12.011 16.281208 -34.276386 0.019802 44 C 6.0000 0 12.011 14.124391 -35.266804 0.016191 45 C 6.0000 0 12.011 11.835525 -36.139671 0.012493 46 C 6.0000 0 12.011 9.566929 -36.836613 0.008596 47 C 6.0000 0 12.011 7.183070 -37.400500 0.004664 48 C 6.0000 0 12.011 4.842499 -37.793251 0.000780 49 C 6.0000 0 12.011 2.405183 -38.037526 -0.002515 50 C 6.0000 0 12.011 0.033119 -38.115266 -0.005250 51 C 6.0000 0 12.011 -2.415127 -38.032859 -0.008438 52 C 6.0000 0 12.011 -4.776731 -37.797954 -0.010327 53 C 6.0000 0 12.011 -7.191867 -37.387982 -0.012690 54 C 6.0000 0 12.011 -9.500192 -36.836685 -0.014944 55 C 6.0000 0 12.011 -11.839952 -36.111361 -0.016724 56 C 6.0000 0 12.011 -25.974992 -27.217484 -0.024325 57 C 6.0000 0 12.011 -27.642515 -25.422928 -0.022970 58 C 6.0000 0 12.011 -29.142036 -23.583427 -0.022212 59 C 6.0000 0 12.011 -30.566628 -21.590412 -0.020097 60 C 6.0000 0 12.011 -31.821372 -19.576055 -0.017828 61 C 6.0000 0 12.011 -32.981402 -17.418337 -0.014927 62 C 6.0000 0 12.011 -33.971535 -15.261479 -0.012278 63 C 6.0000 0 12.011 -34.850310 -12.974693 -0.010010 64 C 6.0000 0 12.011 -35.561246 -10.710537 -0.008749 65 C 6.0000 0 12.011 -36.151000 -8.332787 -0.007703 66 C 6.0000 0 12.011 -36.582360 -5.999115 -0.006467 67 C 6.0000 0 12.011 -36.877871 -3.567189 -0.005898 68 C 6.0000 0 12.011 -37.020306 -1.198194 -0.004962 69 C 6.0000 0 12.011 -37.018962 1.251524 -0.002853 70 C 6.0000 0 12.011 -36.874457 3.620413 -0.000172 71 C 6.0000 0 12.011 -36.580389 6.052422 0.002867 72 C 6.0000 0 12.011 -36.155181 8.387283 0.005325 73 C 6.0000 0 12.011 -35.575032 10.767331 0.008988 74 C 6.0000 0 12.011 -34.875296 13.035098 0.013619 75 C 6.0000 0 12.011 -34.010146 15.326924 0.017336 76 C 6.0000 0 12.011 -33.035419 17.490952 0.021091 77 C 6.0000 0 12.011 -31.888760 19.655614 0.023189 78 C 6.0000 0 12.011 -30.645292 21.677160 0.024903 79 C 6.0000 0 12.011 -29.231737 23.677787 0.025572 80 C 6.0000 0 12.011 -27.739008 25.523012 0.026352 81 C 6.0000 0 12.011 -26.076223 27.321711 0.026231 82 C 6.0000 0 12.011 -24.352940 28.953800 0.026222 83 C 6.0000 0 12.011 -22.466153 30.515798 0.025782 84 C 6.0000 0 12.011 -20.540648 31.903335 0.025415 85 C 6.0000 0 12.011 -18.462796 33.200419 0.023189 86 C 6.0000 0 12.011 -16.370537 34.321106 0.021613 87 C 6.0000 0 12.011 -14.139383 35.331775 0.019220 88 C 6.0000 0 12.011 -11.917565 36.166512 0.016783 89 C 6.0000 0 12.011 -9.572260 36.873304 0.013769 90 C 6.0000 0 12.011 -7.259527 37.406159 0.010864 91 C 6.0000 0 12.011 -4.840906 37.794989 0.007568 92 C 6.0000 0 12.011 -24.249894 -28.847408 -0.023661 93 C 6.0000 0 12.011 -22.363601 -30.410435 -0.023455 94 C 6.0000 0 12.011 -20.441054 -31.801766 -0.022168 95 C 6.0000 0 12.011 -18.367518 -33.106159 -0.021341 96 C 6.0000 0 12.011 -16.280926 -34.237015 -0.019789 97 C 6.0000 0 12.011 -14.055876 -35.261447 -0.018540 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.296272941252 0.00000000 0.00000000 C 2 1 0 1.255914831435 176.26064742 0.00000000 C 3 2 1 1.296267352580 176.16267347 359.49933967 C 4 3 2 1.255907216059 176.23950301 0.55743829 C 5 4 3 1.296282345060 176.30524709 359.74223799 C 6 5 4 1.255869058788 176.32150722 359.86668013 C 7 6 5 1.296292847028 176.25638484 0.18501367 C 8 7 6 1.255934272914 176.29515774 359.73088250 C 9 8 7 1.296293924174 176.29200886 0.13493829 C 10 9 8 1.255883318663 176.33016398 359.81282703 C 11 10 9 1.296325578884 176.34158710 0.30242562 C 12 11 10 1.255911603725 176.37961347 359.71109119 C 13 12 11 1.296281921184 176.32163302 0.34369742 C 14 13 12 1.255929253898 176.33941289 359.69363005 C 15 14 13 1.296301368038 176.31950439 0.32442353 C 16 15 14 1.255847865232 176.30988089 359.63588915 C 17 16 15 1.296310036275 176.32221507 0.04116201 C 18 17 16 1.255881162070 176.37627450 0.11872981 C 19 18 17 1.296267436010 176.38152781 0.00000000 C 20 19 18 1.255878396360 176.40283856 359.96986130 C 21 20 19 1.296298704732 176.42311583 0.30437105 C 22 21 20 1.255834637281 176.41966288 359.74872827 C 23 22 21 1.296313911993 176.39066854 0.21924977 C 24 23 22 1.255854793096 176.40004062 359.85739107 C 25 24 23 1.296298829046 176.45426594 0.12054292 C 26 25 24 1.255888405010 176.44617695 359.92216656 C 27 26 25 1.296303364524 176.44485888 0.07966514 C 28 27 26 1.255878457445 176.45716223 359.88310558 C 29 28 27 1.296331435353 176.43871718 359.53102968 C 30 29 28 1.255854621567 176.43266444 0.67259080 C 31 30 29 1.296307251419 176.47324418 359.86288885 C 32 31 30 1.255899011012 176.46612699 359.88149884 C 33 32 31 1.296276729841 176.47479479 0.26388385 C 34 33 32 1.255899659660 176.43952583 0.06989249 C 35 34 33 1.296310242515 176.42980760 359.74428981 C 36 35 34 1.255832138676 176.39104987 0.30847976 C 37 36 35 1.296301202271 176.35375816 359.64957753 C 38 37 36 1.255919100707 176.32562447 0.37646067 C 39 38 37 1.296275360683 176.33374080 359.62712522 C 40 39 38 1.255900356518 176.29276016 0.37980442 C 41 40 39 1.296335001021 176.29467153 359.67709718 C 42 41 40 1.255867152842 176.25794421 0.39039426 C 43 42 41 1.296303849011 176.21669950 359.62706927 C 44 43 42 1.255923655966 176.19623219 0.20257840 C 45 44 43 1.296302650736 176.20973286 359.72332602 C 46 45 44 1.255864625109 176.20313697 0.13045428 C 47 46 45 1.296297182606 176.23069539 359.85995251 C 48 47 46 1.255895137015 176.21723845 0.06479539 C 49 48 47 1.296234659984 176.19764815 359.72804408 C 50 49 48 1.255916759748 176.15381643 0.09133863 C 51 50 49 1.296290805633 176.19508288 0.29838281 C 52 51 50 1.255874423454 176.24730170 359.43383029 C 53 52 51 1.296318424782 176.04621730 0.58489573 C 54 53 52 1.255867890813 176.20185909 359.85173543 C 55 54 53 1.296276586186 176.20891434 359.82254484 C 56 55 54 8.837425121320 165.04497189 0.13999869 C 57 56 55 1.296329077572 165.07691556 359.84282058 C 58 57 56 1.255870950786 176.28752589 0.42602457 C 59 58 57 1.296384458472 176.37062576 359.29967059 C 60 59 58 1.255837252604 176.36188186 0.40501126 C 61 60 59 1.296367686180 176.34448320 359.87597077 C 62 61 60 1.255879972426 176.39479641 0.26207550 C 63 62 61 1.296391450916 176.36286311 0.10648330 C 64 63 62 1.255816316589 176.41102657 0.18551528 C 65 64 63 1.296376607693 176.49788406 359.73436059 C 66 65 64 1.255845539845 176.54249099 359.81241400 C 67 66 65 1.296386229441 176.45574303 0.35439404 C 68 67 66 1.255881930787 176.51248132 359.57917005 C 69 68 67 1.296335675357 176.52774179 359.70962567 C 70 69 68 1.255892992801 176.54059695 0.18315663 C 71 70 69 1.296338937144 176.59630987 0.14485184 C 72 71 70 1.255877124056 176.57329550 0.29845964 C 73 72 71 1.296345288855 176.62205498 359.35407988 C 74 73 72 1.255881622868 176.55094960 0.00000000 C 75 74 73 1.296318390573 176.46666441 0.83179967 C 76 75 74 1.255959540230 176.43335833 359.53132452 C 77 76 75 1.296278450795 176.33668667 0.70468659 C 78 77 76 1.255930914664 176.31495416 359.46558596 C 79 78 77 1.296283760738 176.35254870 0.28225063 C 80 79 78 1.255956676281 176.27158234 359.54541021 C 81 80 79 1.296233136870 176.22025875 0.37660487 C 82 81 80 1.255992531429 176.19460497 359.63227641 C 83 82 81 1.296193291832 176.17686693 0.19024904 C 84 83 82 1.255926735178 176.15684439 359.82802502 C 85 84 83 1.296203341362 176.19702706 0.67386415 C 86 85 84 1.256000877506 176.20086771 359.14011847 C 87 86 85 1.296160893200 176.19449867 0.48417301 C 88 87 86 1.255975535789 176.22162456 359.77752593 C 89 88 87 1.296216239319 176.17970954 0.13504324 C 90 89 88 1.255910544072 176.20363175 359.82397186 C 1 2 3 1.255877919867 176.11698550 0.16232148 C 57 56 55 1.255903865848 11.19667061 180.01445443 C 93 57 58 1.296338497189 176.27084229 359.09494592 C 94 93 57 1.255833735534 176.24691632 0.57350954 C 95 94 93 1.296321418743 176.27966641 359.42048336 C 96 95 94 1.255913057619 176.28336733 0.46089695 C 56 55 54 1.255909537746 176.23916270 0.22981769 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.449600853779 0.00000000 0.00000000 C 2 1 0 2.373335078942 176.26064742 0.00000000 C 3 2 1 2.449590292720 176.16267347 359.49933967 C 4 3 2 2.373320687968 176.23950301 0.55743829 C 5 4 3 2.449618624401 176.30524709 359.74223799 C 6 5 4 2.373248581175 176.32150722 359.86668013 C 7 6 5 2.449638470245 176.25638484 0.18501367 C 8 7 6 2.373371818014 176.29515774 359.73088250 C 9 8 7 2.449640505755 176.29200886 0.13493829 C 10 9 8 2.373275528434 176.33016398 359.81282703 C 11 10 9 2.449700324487 176.34158710 0.30242562 C 12 11 10 2.373328979453 176.37961347 359.71109119 C 13 12 11 2.449617823391 176.32163302 0.34369742 C 14 13 12 2.373362333447 176.33941289 359.69363005 C 15 14 13 2.449654572619 176.31950439 0.32442353 C 16 15 14 2.373208531159 176.30988089 359.63588915 C 17 16 15 2.449670953213 176.32221507 0.04116201 C 18 17 16 2.373271453063 176.37627450 0.11872981 C 19 18 17 2.449590450380 176.38152781 0.00000000 C 20 19 18 2.373266226630 176.40283856 359.96986130 C 21 20 19 2.449649539700 176.42311583 0.30437105 C 22 21 20 2.373183533954 176.41966288 359.74872827 C 23 22 21 2.449678277258 176.39066854 0.21924977 C 24 23 22 2.373221622924 176.40004062 359.85739107 C 25 24 23 2.449649774619 176.45426594 0.12054292 C 26 25 24 2.373285140236 176.44617695 359.92216656 C 27 26 25 2.449658345432 176.44485888 0.07966514 C 28 27 26 2.373266342063 176.45716223 359.88310558 C 29 28 27 2.449711391611 176.43871718 359.53102968 C 30 29 28 2.373221298780 176.43266444 0.67259080 C 31 30 29 2.449665690598 176.47324418 359.86288885 C 32 31 30 2.373305182675 176.46612699 359.88149884 C 33 32 31 2.449608013174 176.47479479 0.26388385 C 34 33 32 2.373306408441 176.43952583 0.06989249 C 35 34 33 2.449671342950 176.42980760 359.74428981 C 36 35 34 2.373178812274 176.39104987 0.30847976 C 37 36 35 2.449654259366 176.35375816 359.64957753 C 38 37 36 2.373343146697 176.32562447 0.37646067 C 39 38 37 2.449605425841 176.33374080 359.62712522 C 40 39 38 2.373307725313 176.29276016 0.37980442 C 41 40 39 2.449718129747 176.29467153 359.67709718 C 42 41 40 2.373244979459 176.25794421 0.39039426 C 43 42 41 2.449659260979 176.21669950 359.62706927 C 44 43 42 2.373351754888 176.19623219 0.20257840 C 45 44 43 2.449656996568 176.20973286 359.72332602 C 46 45 44 2.373240202736 176.20313697 0.13045428 C 47 46 45 2.449646663300 176.23069539 359.85995251 C 48 47 46 2.373297861883 176.21723845 0.06479539 C 49 48 47 2.449528512667 176.19764815 359.72804408 C 50 49 48 2.373338722926 176.15381643 0.09133863 C 51 50 49 2.449634612567 176.19508288 0.29838281 C 52 51 50 2.373258718924 176.24730170 359.43383029 C 53 52 51 2.449686805194 176.04621730 0.58489573 C 54 53 52 2.373246374021 176.20185909 359.85173543 C 55 54 53 2.449607741705 176.20891434 359.82254484 C 56 55 54 16.700313208330 165.04497189 0.13999869 C 57 56 55 2.449706936049 165.07691556 359.84282058 C 58 57 56 2.373252156533 176.28752589 0.42602457 C 59 58 57 2.449811590785 176.37062576 359.29967059 C 60 59 58 2.373188476198 176.36188186 0.40501126 C 61 60 59 2.449779895745 176.34448320 359.87597077 C 62 61 60 2.373269204961 176.39479641 0.26207550 C 63 62 61 2.449824804589 176.36286311 0.10648330 C 64 63 62 2.373148912862 176.41102657 0.18551528 C 65 64 63 2.449796754961 176.49788406 359.73436059 C 66 65 64 2.373204136813 176.54249099 359.81241400 C 67 66 65 2.449814937431 176.45574303 0.35439404 C 68 67 66 2.373272905728 176.51248132 359.57917005 C 69 68 67 2.449719404056 176.52774179 359.70962567 C 70 69 68 2.373293809904 176.54059695 0.18315663 C 71 70 69 2.449725567941 176.59630987 0.14485184 C 72 71 70 2.373263822322 176.57329550 0.29845964 C 73 72 71 2.449737570935 176.62205498 359.35407988 C 74 73 72 2.373272323845 176.55094960 0.00000000 C 75 74 73 2.449686740548 176.46666441 0.83179967 C 76 75 74 2.373419566320 176.43335833 359.53132452 C 77 76 75 2.449611265307 176.33668667 0.70468659 C 78 77 76 2.373365471841 176.31495416 359.46558596 C 79 78 77 2.449621299644 176.35254870 0.28225063 C 80 79 78 2.373414154240 176.27158234 359.54541021 C 81 80 79 2.449525634399 176.22025875 0.37660487 C 82 81 80 2.373481910651 176.19460497 359.63227641 C 83 82 81 2.449450338188 176.17686693 0.19024904 C 84 83 82 2.373357573756 176.15684439 359.82802502 C 85 84 83 2.449469329047 176.19702706 0.67386415 C 86 85 84 2.373497682451 176.20086771 359.14011847 C 87 86 85 2.449389113647 176.19449867 0.48417301 C 88 87 86 2.373449793547 176.22162456 359.77752593 C 89 88 87 2.449493702653 176.17970954 0.13504324 C 90 89 88 2.373326976999 176.20363175 359.82397186 C 1 2 3 2.373265326188 176.11698550 0.16232148 C 57 56 55 2.373314356985 11.19667061 180.01445443 C 93 57 58 2.449724736546 176.27084229 359.09494592 C 94 93 57 2.373181829899 176.24691632 0.57350954 C 95 94 93 2.449692462961 176.27966641 359.42048336 C 96 95 94 2.373331726916 176.28336733 0.46089695 C 56 55 54 2.373325075320 176.23916270 0.22981769 --------------------- BASIS SET INFORMATION --------------------- There are 1 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 Atom 54C basis set group => 1 Atom 55C basis set group => 1 Atom 56C basis set group => 1 Atom 57C basis set group => 1 Atom 58C basis set group => 1 Atom 59C basis set group => 1 Atom 60C basis set group => 1 Atom 61C basis set group => 1 Atom 62C basis set group => 1 Atom 63C basis set group => 1 Atom 64C basis set group => 1 Atom 65C basis set group => 1 Atom 66C basis set group => 1 Atom 67C basis set group => 1 Atom 68C basis set group => 1 Atom 69C basis set group => 1 Atom 70C basis set group => 1 Atom 71C basis set group => 1 Atom 72C basis set group => 1 Atom 73C basis set group => 1 Atom 74C basis set group => 1 Atom 75C basis set group => 1 Atom 76C basis set group => 1 Atom 77C basis set group => 1 Atom 78C basis set group => 1 Atom 79C basis set group => 1 Atom 80C basis set group => 1 Atom 81C basis set group => 1 Atom 82C basis set group => 1 Atom 83C basis set group => 1 Atom 84C basis set group => 1 Atom 85C basis set group => 1 Atom 86C basis set group => 1 Atom 87C basis set group => 1 Atom 88C basis set group => 1 Atom 89C basis set group => 1 Atom 90C basis set group => 1 Atom 91C basis set group => 1 Atom 92C basis set group => 1 Atom 93C basis set group => 1 Atom 94C basis set group => 1 Atom 95C basis set group => 1 Atom 96C basis set group => 1 Atom 97C basis set group => 1 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 1 groups of distinct atoms Group 1 Type C : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 Atom 54C basis set group => 1 Atom 55C basis set group => 1 Atom 56C basis set group => 1 Atom 57C basis set group => 1 Atom 58C basis set group => 1 Atom 59C basis set group => 1 Atom 60C basis set group => 1 Atom 61C basis set group => 1 Atom 62C basis set group => 1 Atom 63C basis set group => 1 Atom 64C basis set group => 1 Atom 65C basis set group => 1 Atom 66C basis set group => 1 Atom 67C basis set group => 1 Atom 68C basis set group => 1 Atom 69C basis set group => 1 Atom 70C basis set group => 1 Atom 71C basis set group => 1 Atom 72C basis set group => 1 Atom 73C basis set group => 1 Atom 74C basis set group => 1 Atom 75C basis set group => 1 Atom 76C basis set group => 1 Atom 77C basis set group => 1 Atom 78C basis set group => 1 Atom 79C basis set group => 1 Atom 80C basis set group => 1 Atom 81C basis set group => 1 Atom 82C basis set group => 1 Atom 83C basis set group => 1 Atom 84C basis set group => 1 Atom 85C basis set group => 1 Atom 86C basis set group => 1 Atom 87C basis set group => 1 Atom 88C basis set group => 1 Atom 89C basis set group => 1 Atom 90C basis set group => 1 Atom 91C basis set group => 1 Atom 92C basis set group => 1 Atom 93C basis set group => 1 Atom 94C basis set group => 1 Atom 95C basis set group => 1 Atom 96C basis set group => 1 Atom 97C basis set group => 1 Checking for AutoStart: The File: C98.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ************************************************************ * 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 ... 98 Number of basis functions ... 1862 Number of shells ... 882 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 ... 2940 # of shells in Aux-J ... 1176 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 = 882 => 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 ... 389403 Shell pairs after pre-screening ... 50568 Total number of primitive shell pairs ... 1558886 Primitive shell pairs kept ... 126028 la=0 lb=0: 14602 shell pairs la=1 lb=0: 19894 shell pairs la=1 lb=1: 6958 shell pairs la=2 lb=0: 4998 shell pairs la=2 lb=1: 3626 shell pairs la=2 lb=2: 490 shell pairs Checking whether 4 symmetric matrices of dimension 1862 fit in memory :Max Core in MB = 27000.00 MB in use = 66.14 MB left = 26933.86 MB needed = 52.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 6891.077325392799 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.351e-10 Time for diagonalization ... 0.337 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 1.234e-06 Time for construction of square roots ... 0.536 sec Total time needed ... 0.936 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 ... 594163 Total number of batches ... 9310 Average number of points per batch ... 63 Average number of grid points per atom ... 6063 Grids setup in 3.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 154.4 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 .... 2940 General Settings: Integral files IntName .... C98 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 588 Basis Dimension Dim .... 1862 Nuclear Repulsion ENuc .... 6891.0773253928 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: C98.ges 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 ( 5.9 sec) ------------------ **** ENERGY FILE WAS UPDATED (C98.en.tmp) **** Finished Guess after 17.0 sec Maximum memory used throughout the entire GUESS-calculation: 212.1 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 -3730.9791664798003694 0.00e+00 9.49e-08 1.86e-07 7.83e-10 6.0 *** Restarting incremental Fock matrix formation *** 2 -3730.9791664797603516 4.00e-11 3.94e-11 6.97e-11 1.01e-09 3.7 3 -3730.9791664797512567 9.09e-12 0.00e+00 0.00e+00 9.88e-10 3.6 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 4 -3730.9791664797512567 0.00e+00 0.00e+00 0.00e+00 9.88e-10 3.5 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C98.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3730.97916647975126 Eh -101525.10456 eV Components: Nuclear Repulsion : 6891.07732539279914 Eh 187515.74714 eV Electronic Energy : -10622.05649187255040 Eh -289040.85170 eV One Electron Energy: -18715.34932031956487 Eh -509270.54582 eV Two Electron Energy: 8093.29282844701356 Eh 220229.69412 eV Virial components: Potential Energy : -7446.53952817970821 Eh -202630.64210 eV Kinetic Energy : 3715.56036169995696 Eh 101105.53755 eV Virial Ratio : 2.00414979256931 DFT components: N(Alpha) : 294.000007875553 electrons N(Beta) : 294.000007875553 electrons N(Total) : 588.000015751106 electrons E(X) : -508.700843841746 Eh E(C) : -19.176016927829 Eh E(XC) : -527.876860769576 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 9.7725e-09 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.8793e-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 -10.105029 -274.9718 1 2.0000 -10.105024 -274.9717 2 2.0000 -10.105020 -274.9716 3 2.0000 -10.105018 -274.9715 4 2.0000 -10.105008 -274.9712 5 2.0000 -10.105006 -274.9712 6 2.0000 -10.104992 -274.9708 7 2.0000 -10.104990 -274.9708 8 2.0000 -10.104986 -274.9707 9 2.0000 -10.104970 -274.9702 10 2.0000 -10.104970 -274.9702 11 2.0000 -10.104945 -274.9695 12 2.0000 -10.104944 -274.9695 13 2.0000 -10.104914 -274.9687 14 2.0000 -10.104914 -274.9687 15 2.0000 -10.104879 -274.9677 16 2.0000 -10.104879 -274.9677 17 2.0000 -10.104840 -274.9667 18 2.0000 -10.104839 -274.9667 19 2.0000 -10.104796 -274.9655 20 2.0000 -10.104796 -274.9655 21 2.0000 -10.104749 -274.9642 22 2.0000 -10.104748 -274.9642 23 2.0000 -10.104697 -274.9628 24 2.0000 -10.104697 -274.9628 25 2.0000 -10.104643 -274.9613 26 2.0000 -10.104643 -274.9613 27 2.0000 -10.104585 -274.9597 28 2.0000 -10.104585 -274.9597 29 2.0000 -10.104525 -274.9581 30 2.0000 -10.104525 -274.9581 31 2.0000 -10.104463 -274.9564 32 2.0000 -10.104462 -274.9564 33 2.0000 -10.104399 -274.9547 34 2.0000 -10.104398 -274.9547 35 2.0000 -10.104334 -274.9529 36 2.0000 -10.104333 -274.9529 37 2.0000 -10.104268 -274.9511 38 2.0000 -10.104268 -274.9511 39 2.0000 -10.104204 -274.9494 40 2.0000 -10.104203 -274.9494 41 2.0000 -10.104142 -274.9477 42 2.0000 -10.104142 -274.9477 43 2.0000 -10.104087 -274.9462 44 2.0000 -10.104086 -274.9462 45 2.0000 -10.104042 -274.9450 46 2.0000 -10.104041 -274.9449 47 2.0000 -10.104018 -274.9443 48 2.0000 -10.104013 -274.9442 49 2.0000 -10.103580 -274.9324 50 2.0000 -10.103576 -274.9323 51 2.0000 -10.103552 -274.9316 52 2.0000 -10.103551 -274.9316 53 2.0000 -10.103508 -274.9304 54 2.0000 -10.103507 -274.9304 55 2.0000 -10.103453 -274.9289 56 2.0000 -10.103452 -274.9289 57 2.0000 -10.103391 -274.9273 58 2.0000 -10.103391 -274.9272 59 2.0000 -10.103327 -274.9255 60 2.0000 -10.103327 -274.9255 61 2.0000 -10.103262 -274.9237 62 2.0000 -10.103262 -274.9237 63 2.0000 -10.103197 -274.9220 64 2.0000 -10.103197 -274.9220 65 2.0000 -10.103133 -274.9202 66 2.0000 -10.103132 -274.9202 67 2.0000 -10.103070 -274.9185 68 2.0000 -10.103070 -274.9185 69 2.0000 -10.103010 -274.9169 70 2.0000 -10.103010 -274.9169 71 2.0000 -10.102953 -274.9153 72 2.0000 -10.102953 -274.9153 73 2.0000 -10.102899 -274.9139 74 2.0000 -10.102899 -274.9139 75 2.0000 -10.102850 -274.9125 76 2.0000 -10.102849 -274.9125 77 2.0000 -10.102804 -274.9113 78 2.0000 -10.102803 -274.9113 79 2.0000 -10.102763 -274.9101 80 2.0000 -10.102762 -274.9101 81 2.0000 -10.102726 -274.9091 82 2.0000 -10.102725 -274.9091 83 2.0000 -10.102693 -274.9083 84 2.0000 -10.102693 -274.9082 85 2.0000 -10.102665 -274.9075 86 2.0000 -10.102665 -274.9075 87 2.0000 -10.102641 -274.9068 88 2.0000 -10.102641 -274.9068 89 2.0000 -10.102622 -274.9063 90 2.0000 -10.102621 -274.9063 91 2.0000 -10.102607 -274.9059 92 2.0000 -10.102607 -274.9059 93 2.0000 -10.102597 -274.9056 94 2.0000 -10.102596 -274.9056 95 2.0000 -10.102591 -274.9055 96 2.0000 -10.102589 -274.9054 97 2.0000 -10.102583 -274.9052 98 2.0000 -0.837180 -22.7808 99 2.0000 -0.836987 -22.7756 100 2.0000 -0.836960 -22.7748 101 2.0000 -0.836329 -22.7577 102 2.0000 -0.836321 -22.7575 103 2.0000 -0.835248 -22.7283 104 2.0000 -0.835245 -22.7282 105 2.0000 -0.833739 -22.6872 106 2.0000 -0.833737 -22.6871 107 2.0000 -0.831803 -22.6345 108 2.0000 -0.831802 -22.6345 109 2.0000 -0.829443 -22.5703 110 2.0000 -0.829443 -22.5703 111 2.0000 -0.826663 -22.4947 112 2.0000 -0.826663 -22.4946 113 2.0000 -0.823468 -22.4077 114 2.0000 -0.823467 -22.4077 115 2.0000 -0.819862 -22.3096 116 2.0000 -0.819861 -22.3096 117 2.0000 -0.815851 -22.2004 118 2.0000 -0.815851 -22.2004 119 2.0000 -0.811444 -22.0805 120 2.0000 -0.811443 -22.0805 121 2.0000 -0.806647 -21.9500 122 2.0000 -0.806646 -21.9500 123 2.0000 -0.801469 -21.8091 124 2.0000 -0.801467 -21.8090 125 2.0000 -0.795919 -21.6581 126 2.0000 -0.795918 -21.6580 127 2.0000 -0.790009 -21.4972 128 2.0000 -0.790007 -21.4972 129 2.0000 -0.783750 -21.3269 130 2.0000 -0.783748 -21.3269 131 2.0000 -0.777155 -21.1475 132 2.0000 -0.777153 -21.1474 133 2.0000 -0.770239 -20.9593 134 2.0000 -0.770237 -20.9592 135 2.0000 -0.763020 -20.7628 136 2.0000 -0.763016 -20.7627 137 2.0000 -0.755514 -20.5586 138 2.0000 -0.755512 -20.5585 139 2.0000 -0.747751 -20.3473 140 2.0000 -0.747749 -20.3473 141 2.0000 -0.739770 -20.1302 142 2.0000 -0.739768 -20.1301 143 2.0000 -0.731675 -19.9099 144 2.0000 -0.731669 -19.9097 145 2.0000 -0.724044 -19.7022 146 2.0000 -0.724038 -19.7021 147 2.0000 -0.712403 -19.3855 148 2.0000 -0.712396 -19.3853 149 2.0000 -0.704409 -19.1679 150 2.0000 -0.704401 -19.1677 151 2.0000 -0.695586 -18.9279 152 2.0000 -0.695583 -18.9278 153 2.0000 -0.686530 -18.6814 154 2.0000 -0.686528 -18.6814 155 2.0000 -0.677352 -18.4317 156 2.0000 -0.677350 -18.4316 157 2.0000 -0.668110 -18.1802 158 2.0000 -0.668106 -18.1801 159 2.0000 -0.658846 -17.9281 160 2.0000 -0.658843 -17.9280 161 2.0000 -0.649607 -17.6767 162 2.0000 -0.649606 -17.6767 163 2.0000 -0.640438 -17.4272 164 2.0000 -0.640436 -17.4272 165 2.0000 -0.631385 -17.1809 166 2.0000 -0.631384 -17.1808 167 2.0000 -0.622500 -16.9391 168 2.0000 -0.622499 -16.9391 169 2.0000 -0.613834 -16.7033 170 2.0000 -0.613833 -16.7032 171 2.0000 -0.605444 -16.4750 172 2.0000 -0.605443 -16.4749 173 2.0000 -0.597388 -16.2558 174 2.0000 -0.597387 -16.2557 175 2.0000 -0.589729 -16.0473 176 2.0000 -0.589728 -16.0473 177 2.0000 -0.582529 -15.8514 178 2.0000 -0.582528 -15.8514 179 2.0000 -0.575853 -15.6698 180 2.0000 -0.575853 -15.6698 181 2.0000 -0.569767 -15.5042 182 2.0000 -0.569767 -15.5041 183 2.0000 -0.564335 -15.3563 184 2.0000 -0.564334 -15.3563 185 2.0000 -0.559616 -15.2279 186 2.0000 -0.559615 -15.2279 187 2.0000 -0.555669 -15.1205 188 2.0000 -0.555668 -15.1205 189 2.0000 -0.552541 -15.0354 190 2.0000 -0.552541 -15.0354 191 2.0000 -0.550277 -14.9738 192 2.0000 -0.550275 -14.9737 193 2.0000 -0.548906 -14.9365 194 2.0000 -0.548901 -14.9364 195 2.0000 -0.548442 -14.9239 196 2.0000 -0.403193 -10.9714 197 2.0000 -0.403172 -10.9709 198 2.0000 -0.402852 -10.9622 199 2.0000 -0.402834 -10.9617 200 2.0000 -0.402829 -10.9615 201 2.0000 -0.402813 -10.9611 202 2.0000 -0.401793 -10.9333 203 2.0000 -0.401788 -10.9332 204 2.0000 -0.401772 -10.9328 205 2.0000 -0.401768 -10.9327 206 2.0000 -0.400038 -10.8856 207 2.0000 -0.400036 -10.8855 208 2.0000 -0.400019 -10.8851 209 2.0000 -0.400017 -10.8850 210 2.0000 -0.397582 -10.8187 211 2.0000 -0.397581 -10.8187 212 2.0000 -0.397566 -10.8183 213 2.0000 -0.397566 -10.8183 214 2.0000 -0.394424 -10.7328 215 2.0000 -0.394424 -10.7328 216 2.0000 -0.394412 -10.7325 217 2.0000 -0.394412 -10.7325 218 2.0000 -0.390564 -10.6278 219 2.0000 -0.390564 -10.6278 220 2.0000 -0.390557 -10.6276 221 2.0000 -0.390556 -10.6276 222 2.0000 -0.386002 -10.5037 223 2.0000 -0.386002 -10.5036 224 2.0000 -0.386000 -10.5036 225 2.0000 -0.386000 -10.5036 226 2.0000 -0.380743 -10.3605 227 2.0000 -0.380742 -10.3605 228 2.0000 -0.380739 -10.3604 229 2.0000 -0.380737 -10.3604 230 2.0000 -0.374783 -10.1984 231 2.0000 -0.374783 -10.1984 232 2.0000 -0.374772 -10.1981 233 2.0000 -0.374772 -10.1981 234 2.0000 -0.368125 -10.0172 235 2.0000 -0.368123 -10.0171 236 2.0000 -0.368106 -10.0167 237 2.0000 -0.368104 -10.0166 238 2.0000 -0.360765 -9.8169 239 2.0000 -0.360764 -9.8169 240 2.0000 -0.360737 -9.8162 241 2.0000 -0.360737 -9.8161 242 2.0000 -0.352708 -9.5977 243 2.0000 -0.352707 -9.5977 244 2.0000 -0.352670 -9.5967 245 2.0000 -0.352670 -9.5966 246 2.0000 -0.343954 -9.3595 247 2.0000 -0.343953 -9.3594 248 2.0000 -0.343907 -9.3582 249 2.0000 -0.343906 -9.3582 250 2.0000 -0.334505 -9.1023 251 2.0000 -0.334504 -9.1023 252 2.0000 -0.334448 -9.1008 253 2.0000 -0.334447 -9.1008 254 2.0000 -0.324365 -8.8264 255 2.0000 -0.324364 -8.8264 256 2.0000 -0.324297 -8.8246 257 2.0000 -0.324295 -8.8245 258 2.0000 -0.313538 -8.5318 259 2.0000 -0.313536 -8.5317 260 2.0000 -0.313459 -8.5296 261 2.0000 -0.313456 -8.5296 262 2.0000 -0.302026 -8.2186 263 2.0000 -0.302025 -8.2185 264 2.0000 -0.301937 -8.2161 265 2.0000 -0.301935 -8.2161 266 2.0000 -0.289839 -7.8869 267 2.0000 -0.289837 -7.8869 268 2.0000 -0.289739 -7.8842 269 2.0000 -0.289736 -7.8841 270 2.0000 -0.276984 -7.5371 271 2.0000 -0.276981 -7.5370 272 2.0000 -0.276875 -7.5342 273 2.0000 -0.276871 -7.5340 274 2.0000 -0.263473 -7.1695 275 2.0000 -0.263472 -7.1694 276 2.0000 -0.263356 -7.1663 277 2.0000 -0.263355 -7.1663 278 2.0000 -0.249333 -6.7847 279 2.0000 -0.249330 -6.7846 280 2.0000 -0.249211 -6.7814 281 2.0000 -0.249208 -6.7813 282 2.0000 -0.234613 -6.3841 283 2.0000 -0.234610 -6.3841 284 2.0000 -0.234489 -6.3808 285 2.0000 -0.234487 -6.3807 286 2.0000 -0.219485 -5.9725 287 2.0000 -0.219477 -5.9723 288 2.0000 -0.219364 -5.9692 289 2.0000 -0.219356 -5.9690 290 2.0000 -0.205068 -5.5802 291 2.0000 -0.205059 -5.5799 292 2.0000 -0.204957 -5.5772 293 2.0000 -0.204947 -5.5769 294 0.0000 -0.182399 -4.9633 295 0.0000 -0.182390 -4.9631 296 0.0000 -0.182301 -4.9607 297 0.0000 -0.182292 -4.9604 298 0.0000 -0.166720 -4.5367 299 0.0000 -0.166711 -4.5364 300 0.0000 -0.166649 -4.5347 301 0.0000 -0.166640 -4.5345 302 0.0000 -0.149066 -4.0563 303 0.0000 -0.149063 -4.0562 304 0.0000 -0.149034 -4.0554 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.001009 1 C : 0.001088 2 C : -0.000828 3 C : 0.000947 4 C : -0.000634 5 C : 0.000364 6 C : -0.000356 7 C : 0.000486 8 C : -0.000403 9 C : 0.000434 10 C : -0.000470 11 C : 0.000271 12 C : -0.000221 13 C : 0.000244 14 C : -0.000050 15 C : 0.000169 16 C : -0.000337 17 C : 0.000435 18 C : -0.000316 19 C : 0.000187 20 C : -0.000091 21 C : 0.000011 22 C : 0.000037 23 C : 0.000097 24 C : -0.000080 25 C : -0.000028 26 C : -0.000015 27 C : -0.000025 28 C : 0.000062 29 C : 0.000002 30 C : 0.000066 31 C : -0.000170 32 C : 0.000220 33 C : -0.000380 34 C : 0.000420 35 C : -0.000437 36 C : 0.000327 37 C : -0.000284 38 C : 0.000415 39 C : -0.000398 40 C : 0.000334 41 C : -0.000399 42 C : 0.000291 43 C : -0.000104 44 C : 0.000149 45 C : -0.000122 46 C : 0.000119 47 C : -0.000232 48 C : 0.000123 49 C : 0.000079 50 C : -0.000598 51 C : 0.000493 52 C : -0.000819 53 C : 0.001130 54 C : -0.000664 55 C : 0.000585 56 C : -0.000071 57 C : 0.000227 58 C : -0.000269 59 C : 0.000092 60 C : -0.000352 61 C : 0.000426 62 C : -0.000410 63 C : 0.000577 64 C : -0.000616 65 C : 0.000303 66 C : -0.000308 67 C : 0.000394 68 C : -0.000139 69 C : 0.000146 70 C : 0.000077 71 C : -0.000317 72 C : 0.000328 73 C : -0.000703 74 C : 0.000530 75 C : -0.000482 76 C : 0.000563 77 C : -0.000377 78 C : 0.000469 79 C : -0.000628 80 C : 0.000481 81 C : -0.000271 82 C : 0.000322 83 C : -0.000126 84 C : -0.000125 85 C : 0.000138 86 C : -0.000288 87 C : 0.000237 88 C : -0.000399 89 C : 0.000466 90 C : -0.000717 91 C : 0.000769 92 C : 0.000269 93 C : -0.000185 94 C : 0.000039 95 C : -0.000077 96 C : 0.000159 97 C : -0.000266 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.450577 s : 3.450577 pz : 0.985741 p : 2.508869 px : 0.538751 py : 0.984377 dz2 : 0.003288 d : 0.041563 dxz : 0.014137 dyz : 0.000069 dx2y2 : 0.009946 dxy : 0.014122 1 C s : 3.449715 s : 3.449715 pz : 0.985850 p : 2.507635 px : 0.536121 py : 0.985664 dz2 : 0.003288 d : 0.041563 dxz : 0.014188 dyz : 0.000017 dx2y2 : 0.009876 dxy : 0.014194 2 C s : 3.450770 s : 3.450770 pz : 0.985749 p : 2.508497 px : 0.539511 py : 0.983236 dz2 : 0.003288 d : 0.041561 dxz : 0.014116 dyz : 0.000089 dx2y2 : 0.009951 dxy : 0.014117 3 C s : 3.449744 s : 3.449744 pz : 0.985818 p : 2.507744 px : 0.544672 py : 0.977255 dz2 : 0.003288 d : 0.041564 dxz : 0.013909 dyz : 0.000296 dx2y2 : 0.010230 dxy : 0.013840 4 C s : 3.451803 s : 3.451803 pz : 0.985776 p : 2.507270 px : 0.554723 py : 0.966771 dz2 : 0.003288 d : 0.041561 dxz : 0.013612 dyz : 0.000593 dx2y2 : 0.010522 dxy : 0.013546 5 C s : 3.451053 s : 3.451053 pz : 0.985814 p : 2.507018 px : 0.566871 py : 0.954333 dz2 : 0.003288 d : 0.041565 dxz : 0.013178 dyz : 0.001028 dx2y2 : 0.011053 dxy : 0.013018 6 C s : 3.450983 s : 3.450983 pz : 0.985769 p : 2.507810 px : 0.585167 py : 0.936874 dz2 : 0.003288 d : 0.041563 dxz : 0.012681 dyz : 0.001525 dx2y2 : 0.011481 dxy : 0.012588 7 C s : 3.450484 s : 3.450484 pz : 0.985818 p : 2.507468 px : 0.603197 py : 0.918453 dz2 : 0.003288 d : 0.041562 dxz : 0.012036 dyz : 0.002168 dx2y2 : 0.012139 dxy : 0.011931 8 C s : 3.451330 s : 3.451330 pz : 0.985772 p : 2.507512 px : 0.626692 py : 0.895048 dz2 : 0.003288 d : 0.041561 dxz : 0.011372 dyz : 0.002832 dx2y2 : 0.012589 dxy : 0.011479 9 C s : 3.450915 s : 3.450915 pz : 0.985812 p : 2.507086 px : 0.648989 py : 0.872286 dz2 : 0.003288 d : 0.041565 dxz : 0.010575 dyz : 0.003630 dx2y2 : 0.013192 dxy : 0.010880 10 C s : 3.451858 s : 3.451858 pz : 0.985774 p : 2.507050 px : 0.676527 py : 0.844749 dz2 : 0.003288 d : 0.041561 dxz : 0.009797 dyz : 0.004408 dx2y2 : 0.013544 dxy : 0.010524 11 C s : 3.451433 s : 3.451433 pz : 0.985812 p : 2.506734 px : 0.701799 py : 0.819122 dz2 : 0.003288 d : 0.041561 dxz : 0.008904 dyz : 0.005300 dx2y2 : 0.013935 dxy : 0.010135 12 C s : 3.451450 s : 3.451450 pz : 0.985778 p : 2.507208 px : 0.732063 py : 0.789367 dz2 : 0.003288 d : 0.041563 dxz : 0.008060 dyz : 0.006145 dx2y2 : 0.014107 dxy : 0.009963 13 C s : 3.451112 s : 3.451112 pz : 0.985810 p : 2.507081 px : 0.758838 py : 0.762432 dz2 : 0.003288 d : 0.041563 dxz : 0.007113 dyz : 0.007091 dx2y2 : 0.014197 dxy : 0.009874 14 C s : 3.451205 s : 3.451205 pz : 0.985779 p : 2.507285 px : 0.789446 py : 0.732060 dz2 : 0.003288 d : 0.041561 dxz : 0.006249 dyz : 0.007955 dx2y2 : 0.014141 dxy : 0.009927 15 C s : 3.450951 s : 3.450951 pz : 0.985806 p : 2.507315 px : 0.815989 py : 0.705519 dz2 : 0.003288 d : 0.041565 dxz : 0.005313 dyz : 0.008892 dx2y2 : 0.013904 dxy : 0.010167 16 C s : 3.451523 s : 3.451523 pz : 0.985777 p : 2.507250 px : 0.845258 py : 0.676214 dz2 : 0.003288 d : 0.041564 dxz : 0.004488 dyz : 0.009718 dx2y2 : 0.013633 dxy : 0.010436 17 C s : 3.451288 s : 3.451288 pz : 0.985802 p : 2.506713 px : 0.869258 py : 0.651653 dz2 : 0.003288 d : 0.041564 dxz : 0.003635 dyz : 0.010570 dx2y2 : 0.013131 dxy : 0.010940 18 C s : 3.452010 s : 3.452010 pz : 0.985784 p : 2.506740 px : 0.894758 py : 0.626198 dz2 : 0.003289 d : 0.041566 dxz : 0.002917 dyz : 0.011289 dx2y2 : 0.012724 dxy : 0.011347 19 C s : 3.451721 s : 3.451721 pz : 0.985796 p : 2.506525 px : 0.915068 py : 0.605661 dz2 : 0.003289 d : 0.041567 dxz : 0.002202 dyz : 0.012004 dx2y2 : 0.012094 dxy : 0.011978 20 C s : 3.452132 s : 3.452132 pz : 0.985788 p : 2.506395 px : 0.935494 py : 0.585113 dz2 : 0.003289 d : 0.041564 dxz : 0.001626 dyz : 0.012579 dx2y2 : 0.011652 dxy : 0.012419 21 C s : 3.452058 s : 3.452058 pz : 0.985795 p : 2.506365 px : 0.950811 py : 0.569759 dz2 : 0.003289 d : 0.041567 dxz : 0.001086 dyz : 0.013120 dx2y2 : 0.011050 dxy : 0.013022 22 C s : 3.451679 s : 3.451679 pz : 0.985785 p : 2.506718 px : 0.965224 py : 0.555709 dz2 : 0.003289 d : 0.041566 dxz : 0.000682 dyz : 0.013524 dx2y2 : 0.010679 dxy : 0.013393 23 C s : 3.451718 s : 3.451718 pz : 0.985787 p : 2.506620 px : 0.974807 py : 0.546026 dz2 : 0.003289 d : 0.041565 dxz : 0.000343 dyz : 0.013862 dx2y2 : 0.010245 dxy : 0.013827 24 C s : 3.452351 s : 3.452351 pz : 0.985792 p : 2.506164 px : 0.982111 py : 0.538261 dz2 : 0.003289 d : 0.041566 dxz : 0.000137 dyz : 0.014068 dx2y2 : 0.010037 dxy : 0.014035 25 C s : 3.452233 s : 3.452233 pz : 0.985788 p : 2.506229 px : 0.985298 py : 0.535143 dz2 : 0.003289 d : 0.041565 dxz : 0.000026 dyz : 0.014179 dx2y2 : 0.009885 dxy : 0.014187 26 C s : 3.452175 s : 3.452175 pz : 0.985790 p : 2.506276 px : 0.985259 py : 0.535227 dz2 : 0.003289 d : 0.041565 dxz : 0.000027 dyz : 0.014177 dx2y2 : 0.009886 dxy : 0.014185 27 C s : 3.452306 s : 3.452306 pz : 0.985790 p : 2.506155 px : 0.981963 py : 0.538401 dz2 : 0.003289 d : 0.041565 dxz : 0.000142 dyz : 0.014062 dx2y2 : 0.010043 dxy : 0.014028 28 C s : 3.452026 s : 3.452026 pz : 0.985792 p : 2.506348 px : 0.974617 py : 0.545939 dz2 : 0.003289 d : 0.041564 dxz : 0.000350 dyz : 0.013854 dx2y2 : 0.010253 dxy : 0.013818 29 C s : 3.452067 s : 3.452067 pz : 0.985782 p : 2.506366 px : 0.965082 py : 0.555502 dz2 : 0.003289 d : 0.041565 dxz : 0.000687 dyz : 0.013518 dx2y2 : 0.010684 dxy : 0.013387 30 C s : 3.452368 s : 3.452368 pz : 0.985801 p : 2.506000 px : 0.950840 py : 0.569359 dz2 : 0.003289 d : 0.041566 dxz : 0.001086 dyz : 0.013119 dx2y2 : 0.011051 dxy : 0.013021 31 C s : 3.452528 s : 3.452528 pz : 0.985782 p : 2.506078 px : 0.935737 py : 0.584559 dz2 : 0.003289 d : 0.041564 dxz : 0.001618 dyz : 0.012586 dx2y2 : 0.011644 dxy : 0.012426 32 C s : 3.452215 s : 3.452215 pz : 0.985803 p : 2.506000 px : 0.915631 py : 0.604566 dz2 : 0.003289 d : 0.041566 dxz : 0.002183 dyz : 0.012022 dx2y2 : 0.012079 dxy : 0.011993 33 C s : 3.452487 s : 3.452487 pz : 0.985784 p : 2.506327 px : 0.895770 py : 0.624774 dz2 : 0.003289 d : 0.041565 dxz : 0.002882 dyz : 0.011323 dx2y2 : 0.012699 dxy : 0.011372 34 C s : 3.451707 s : 3.451707 pz : 0.985801 p : 2.506309 px : 0.870693 py : 0.649815 dz2 : 0.003289 d : 0.041563 dxz : 0.003586 dyz : 0.010618 dx2y2 : 0.013102 dxy : 0.010969 35 C s : 3.452188 s : 3.452188 pz : 0.985780 p : 2.506683 px : 0.847091 py : 0.673813 dz2 : 0.003288 d : 0.041565 dxz : 0.004422 dyz : 0.009784 dx2y2 : 0.013604 dxy : 0.010467 36 C s : 3.451208 s : 3.451208 pz : 0.985806 p : 2.506899 px : 0.818383 py : 0.702711 dz2 : 0.003288 d : 0.041566 dxz : 0.005232 dyz : 0.008974 dx2y2 : 0.013878 dxy : 0.010194 37 C s : 3.451452 s : 3.451452 pz : 0.985778 p : 2.507270 px : 0.792218 py : 0.729274 dz2 : 0.003288 d : 0.041562 dxz : 0.006159 dyz : 0.008046 dx2y2 : 0.014128 dxy : 0.009941 38 C s : 3.450945 s : 3.450945 pz : 0.985813 p : 2.507076 px : 0.761598 py : 0.759665 dz2 : 0.003288 d : 0.041564 dxz : 0.007023 dyz : 0.007182 dx2y2 : 0.014195 dxy : 0.009875 39 C s : 3.451367 s : 3.451367 pz : 0.985787 p : 2.507468 px : 0.734766 py : 0.786915 dz2 : 0.003288 d : 0.041564 dxz : 0.007975 dyz : 0.006231 dx2y2 : 0.014121 dxy : 0.009948 40 C s : 3.450700 s : 3.450700 pz : 0.985806 p : 2.507406 px : 0.704291 py : 0.817308 dz2 : 0.003288 d : 0.041560 dxz : 0.008833 dyz : 0.005371 dx2y2 : 0.013955 dxy : 0.010113 41 C s : 3.451073 s : 3.451073 pz : 0.985790 p : 2.507766 px : 0.678425 py : 0.843551 dz2 : 0.003288 d : 0.041561 dxz : 0.009749 dyz : 0.004456 dx2y2 : 0.013566 dxy : 0.010502 42 C s : 3.450142 s : 3.450142 pz : 0.985805 p : 2.508005 px : 0.650357 py : 0.871843 dz2 : 0.003288 d : 0.041563 dxz : 0.010550 dyz : 0.003655 dx2y2 : 0.013206 dxy : 0.010863 43 C s : 3.450253 s : 3.450253 pz : 0.985789 p : 2.508291 px : 0.627328 py : 0.895174 dz2 : 0.003288 d : 0.041560 dxz : 0.011371 dyz : 0.002834 dx2y2 : 0.012589 dxy : 0.011479 44 C s : 3.450145 s : 3.450145 pz : 0.985809 p : 2.508146 px : 0.603270 py : 0.919067 dz2 : 0.003288 d : 0.041560 dxz : 0.012050 dyz : 0.002154 dx2y2 : 0.012126 dxy : 0.011942 45 C s : 3.450422 s : 3.450422 pz : 0.985791 p : 2.508138 px : 0.584660 py : 0.937686 dz2 : 0.003288 d : 0.041563 dxz : 0.012704 dyz : 0.001501 dx2y2 : 0.011458 dxy : 0.012611 46 C s : 3.450469 s : 3.450469 pz : 0.985805 p : 2.507850 px : 0.566710 py : 0.955335 dz2 : 0.003288 d : 0.041563 dxz : 0.013206 dyz : 0.001000 dx2y2 : 0.011024 dxy : 0.013045 47 C s : 3.450716 s : 3.450716 pz : 0.985793 p : 2.507955 px : 0.554408 py : 0.967755 dz2 : 0.003288 d : 0.041561 dxz : 0.013642 dyz : 0.000563 dx2y2 : 0.010487 dxy : 0.013581 48 C s : 3.450061 s : 3.450061 pz : 0.985803 p : 2.508251 px : 0.544392 py : 0.978056 dz2 : 0.003288 d : 0.041564 dxz : 0.013936 dyz : 0.000271 dx2y2 : 0.010199 dxy : 0.013870 49 C s : 3.449714 s : 3.449714 pz : 0.985798 p : 2.508643 px : 0.539150 py : 0.983696 dz2 : 0.003288 d : 0.041564 dxz : 0.014130 dyz : 0.000076 dx2y2 : 0.009936 dxy : 0.014134 50 C s : 3.450818 s : 3.450818 pz : 0.985782 p : 2.508220 px : 0.536707 py : 0.985731 dz2 : 0.003288 d : 0.041560 dxz : 0.014189 dyz : 0.000016 dx2y2 : 0.009873 dxy : 0.014194 51 C s : 3.450099 s : 3.450099 pz : 0.985845 p : 2.507845 px : 0.538205 py : 0.983795 dz2 : 0.003288 d : 0.041563 dxz : 0.014125 dyz : 0.000081 dx2y2 : 0.009962 dxy : 0.014107 52 C s : 3.449688 s : 3.449688 pz : 0.985739 p : 2.509571 px : 0.546299 py : 0.977533 dz2 : 0.003288 d : 0.041560 dxz : 0.013942 dyz : 0.000263 dx2y2 : 0.010147 dxy : 0.013920 53 C s : 3.449133 s : 3.449133 pz : 0.985840 p : 2.508175 px : 0.554331 py : 0.968005 dz2 : 0.003288 d : 0.041562 dxz : 0.013614 dyz : 0.000591 dx2y2 : 0.010575 dxy : 0.013494 54 C s : 3.451195 s : 3.451195 pz : 0.985770 p : 2.507906 px : 0.568293 py : 0.953843 dz2 : 0.003288 d : 0.041563 dxz : 0.013211 dyz : 0.000995 dx2y2 : 0.010951 dxy : 0.013118 55 C s : 3.450194 s : 3.450194 pz : 0.985808 p : 2.507658 px : 0.583636 py : 0.938214 dz2 : 0.003288 d : 0.041562 dxz : 0.012658 dyz : 0.001547 dx2y2 : 0.011577 dxy : 0.012492 56 C s : 3.450823 s : 3.450823 pz : 0.985793 p : 2.507689 px : 0.763686 py : 0.758210 dz2 : 0.003288 d : 0.041560 dxz : 0.007064 dyz : 0.007140 dx2y2 : 0.014194 dxy : 0.009873 57 C s : 3.450794 s : 3.450794 pz : 0.985799 p : 2.507416 px : 0.790682 py : 0.730935 dz2 : 0.003288 d : 0.041563 dxz : 0.006106 dyz : 0.008099 dx2y2 : 0.014100 dxy : 0.009970 58 C s : 3.451809 s : 3.451809 pz : 0.985795 p : 2.506902 px : 0.820527 py : 0.700580 dz2 : 0.003288 d : 0.041559 dxz : 0.005257 dyz : 0.008947 dx2y2 : 0.013919 dxy : 0.010148 59 C s : 3.451475 s : 3.451475 pz : 0.985803 p : 2.506871 px : 0.845960 py : 0.675109 dz2 : 0.003288 d : 0.041562 dxz : 0.004368 dyz : 0.009836 dx2y2 : 0.013527 dxy : 0.010543 60 C s : 3.451684 s : 3.451684 pz : 0.985780 p : 2.507106 px : 0.873474 py : 0.647852 dz2 : 0.003288 d : 0.041562 dxz : 0.003596 dyz : 0.010608 dx2y2 : 0.013169 dxy : 0.010900 61 C s : 3.451361 s : 3.451361 pz : 0.985813 p : 2.506652 px : 0.895526 py : 0.625312 dz2 : 0.003289 d : 0.041562 dxz : 0.002813 dyz : 0.011391 dx2y2 : 0.012577 dxy : 0.011492 62 C s : 3.451771 s : 3.451771 pz : 0.985779 p : 2.507079 px : 0.918580 py : 0.602720 dz2 : 0.003289 d : 0.041559 dxz : 0.002165 dyz : 0.012038 dx2y2 : 0.012136 dxy : 0.011932 63 C s : 3.451325 s : 3.451325 pz : 0.985805 p : 2.506534 px : 0.936246 py : 0.584483 dz2 : 0.003289 d : 0.041564 dxz : 0.001539 dyz : 0.012665 dx2y2 : 0.011497 dxy : 0.012574 64 C s : 3.453241 s : 3.453241 pz : 0.985779 p : 2.505811 px : 0.953257 py : 0.566775 dz2 : 0.003289 d : 0.041563 dxz : 0.001060 dyz : 0.013145 dx2y2 : 0.011087 dxy : 0.012983 65 C s : 3.452694 s : 3.452694 pz : 0.985815 p : 2.505440 px : 0.965189 py : 0.554437 dz2 : 0.003289 d : 0.041563 dxz : 0.000638 dyz : 0.013565 dx2y2 : 0.010577 dxy : 0.013494 66 C s : 3.452490 s : 3.452490 pz : 0.985766 p : 2.506256 px : 0.975792 py : 0.544698 dz2 : 0.003289 d : 0.041563 dxz : 0.000344 dyz : 0.013859 dx2y2 : 0.010289 dxy : 0.013781 67 C s : 3.452232 s : 3.452232 pz : 0.985805 p : 2.505813 px : 0.981918 py : 0.538089 dz2 : 0.003289 d : 0.041561 dxz : 0.000126 dyz : 0.014077 dx2y2 : 0.009997 dxy : 0.014073 68 C s : 3.452935 s : 3.452935 pz : 0.985783 p : 2.505640 px : 0.985444 py : 0.534412 dz2 : 0.003289 d : 0.041565 dxz : 0.000027 dyz : 0.014177 dx2y2 : 0.009896 dxy : 0.014176 69 C s : 3.452802 s : 3.452802 pz : 0.985782 p : 2.505488 px : 0.985421 py : 0.534285 dz2 : 0.003289 d : 0.041564 dxz : 0.000028 dyz : 0.014175 dx2y2 : 0.009897 dxy : 0.014174 70 C s : 3.453188 s : 3.453188 pz : 0.985799 p : 2.505171 px : 0.981953 py : 0.537419 dz2 : 0.003289 d : 0.041564 dxz : 0.000126 dyz : 0.014078 dx2y2 : 0.009999 dxy : 0.014073 71 C s : 3.453500 s : 3.453500 pz : 0.985772 p : 2.505252 px : 0.975969 py : 0.543511 dz2 : 0.003289 d : 0.041565 dxz : 0.000336 dyz : 0.013867 dx2y2 : 0.010280 dxy : 0.013792 72 C s : 3.453250 s : 3.453250 pz : 0.985806 p : 2.504857 px : 0.965787 py : 0.553265 dz2 : 0.003289 d : 0.041565 dxz : 0.000619 dyz : 0.013585 dx2y2 : 0.010557 dxy : 0.013515 73 C s : 3.453590 s : 3.453590 pz : 0.985786 p : 2.505550 px : 0.954221 py : 0.565544 dz2 : 0.003289 d : 0.041563 dxz : 0.001026 dyz : 0.013177 dx2y2 : 0.011052 dxy : 0.013019 74 C s : 3.451895 s : 3.451895 pz : 0.985792 p : 2.506010 px : 0.937597 py : 0.582621 dz2 : 0.003289 d : 0.041565 dxz : 0.001491 dyz : 0.012713 dx2y2 : 0.011454 dxy : 0.012618 75 C s : 3.452326 s : 3.452326 pz : 0.985801 p : 2.506596 px : 0.920429 py : 0.600366 dz2 : 0.003289 d : 0.041560 dxz : 0.002098 dyz : 0.012104 dx2y2 : 0.012077 dxy : 0.011991 76 C s : 3.450787 s : 3.450787 pz : 0.985794 p : 2.507088 px : 0.897823 py : 0.623471 dz2 : 0.003289 d : 0.041563 dxz : 0.002738 dyz : 0.011466 dx2y2 : 0.012520 dxy : 0.011550 77 C s : 3.451454 s : 3.451454 pz : 0.985785 p : 2.507362 px : 0.875690 py : 0.645887 dz2 : 0.003288 d : 0.041562 dxz : 0.003524 dyz : 0.010681 dx2y2 : 0.013127 dxy : 0.010942 78 C s : 3.451122 s : 3.451122 pz : 0.985814 p : 2.506847 px : 0.848244 py : 0.672789 dz2 : 0.003288 d : 0.041562 dxz : 0.004296 dyz : 0.009908 dx2y2 : 0.013491 dxy : 0.010578 79 C s : 3.451369 s : 3.451369 pz : 0.985783 p : 2.507699 px : 0.822944 py : 0.698973 dz2 : 0.003288 d : 0.041559 dxz : 0.005195 dyz : 0.009009 dx2y2 : 0.013900 dxy : 0.010167 80 C s : 3.449925 s : 3.449925 pz : 0.985813 p : 2.508031 px : 0.792396 py : 0.729822 dz2 : 0.003288 d : 0.041563 dxz : 0.006062 dyz : 0.008144 dx2y2 : 0.014092 dxy : 0.009978 81 C s : 3.450356 s : 3.450356 pz : 0.985796 p : 2.508354 px : 0.764799 py : 0.757759 dz2 : 0.003288 d : 0.041560 dxz : 0.007038 dyz : 0.007166 dx2y2 : 0.014194 dxy : 0.009873 82 C s : 3.449716 s : 3.449716 pz : 0.985802 p : 2.508399 px : 0.733288 py : 0.789309 dz2 : 0.003288 d : 0.041563 dxz : 0.007938 dyz : 0.006268 dx2y2 : 0.014145 dxy : 0.009924 83 C s : 3.450012 s : 3.450012 pz : 0.985795 p : 2.508549 px : 0.705776 py : 0.816979 dz2 : 0.003288 d : 0.041565 dxz : 0.008911 dyz : 0.005296 dx2y2 : 0.013896 dxy : 0.010174 84 C s : 3.450363 s : 3.450363 pz : 0.985801 p : 2.508198 px : 0.675398 py : 0.846998 dz2 : 0.003288 d : 0.041564 dxz : 0.009767 dyz : 0.004440 dx2y2 : 0.013613 dxy : 0.010457 85 C s : 3.450139 s : 3.450139 pz : 0.985801 p : 2.508162 px : 0.650197 py : 0.872164 dz2 : 0.003288 d : 0.041561 dxz : 0.010648 dyz : 0.003557 dx2y2 : 0.013080 dxy : 0.010988 86 C s : 3.450476 s : 3.450476 pz : 0.985795 p : 2.508248 px : 0.623927 py : 0.898526 dz2 : 0.003288 d : 0.041563 dxz : 0.011396 dyz : 0.002810 dx2y2 : 0.012646 dxy : 0.011423 87 C s : 3.450218 s : 3.450218 pz : 0.985816 p : 2.507979 px : 0.602659 py : 0.919505 dz2 : 0.003288 d : 0.041566 dxz : 0.012134 dyz : 0.002073 dx2y2 : 0.011981 dxy : 0.012089 88 C s : 3.450456 s : 3.450456 pz : 0.985783 p : 2.508382 px : 0.582239 py : 0.940360 dz2 : 0.003288 d : 0.041560 dxz : 0.012722 dyz : 0.001483 dx2y2 : 0.011515 dxy : 0.012552 89 C s : 3.449877 s : 3.449877 pz : 0.985823 p : 2.508091 px : 0.566482 py : 0.955786 dz2 : 0.003288 d : 0.041566 dxz : 0.013268 dyz : 0.000939 dx2y2 : 0.010893 dxy : 0.013178 90 C s : 3.450566 s : 3.450566 pz : 0.985770 p : 2.508593 px : 0.553143 py : 0.969680 dz2 : 0.003288 d : 0.041558 dxz : 0.013659 dyz : 0.000546 dx2y2 : 0.010521 dxy : 0.013545 91 C s : 3.449405 s : 3.449405 pz : 0.985841 p : 2.508263 px : 0.543980 py : 0.978442 dz2 : 0.003288 d : 0.041563 dxz : 0.013970 dyz : 0.000235 dx2y2 : 0.010118 dxy : 0.013951 92 C s : 3.450535 s : 3.450535 pz : 0.985803 p : 2.507636 px : 0.732710 py : 0.789122 dz2 : 0.003288 d : 0.041560 dxz : 0.007942 dyz : 0.006262 dx2y2 : 0.014143 dxy : 0.009925 93 C s : 3.450808 s : 3.450808 pz : 0.985787 p : 2.507814 px : 0.705838 py : 0.816189 dz2 : 0.003288 d : 0.041562 dxz : 0.008893 dyz : 0.005312 dx2y2 : 0.013901 dxy : 0.010168 94 C s : 3.450924 s : 3.450924 pz : 0.985802 p : 2.507474 px : 0.676008 py : 0.845664 dz2 : 0.003288 d : 0.041564 dxz : 0.009731 dyz : 0.004475 dx2y2 : 0.013629 dxy : 0.010441 95 C s : 3.451005 s : 3.451005 pz : 0.985789 p : 2.507513 px : 0.651388 py : 0.870336 dz2 : 0.003288 d : 0.041559 dxz : 0.010596 dyz : 0.003608 dx2y2 : 0.013111 dxy : 0.010956 96 C s : 3.450756 s : 3.450756 pz : 0.985802 p : 2.507520 px : 0.625366 py : 0.896352 dz2 : 0.003288 d : 0.041565 dxz : 0.011334 dyz : 0.002872 dx2y2 : 0.012693 dxy : 0.011378 97 C s : 3.451002 s : 3.451002 pz : 0.985791 p : 2.507701 px : 0.604543 py : 0.917368 dz2 : 0.003288 d : 0.041563 dxz : 0.012068 dyz : 0.002138 dx2y2 : 0.012037 dxy : 0.012032 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.000033 1 C : 0.000050 2 C : -0.000027 3 C : 0.000020 4 C : -0.000010 5 C : 0.000014 6 C : -0.000021 7 C : 0.000022 8 C : -0.000011 9 C : 0.000006 10 C : -0.000017 11 C : 0.000017 12 C : -0.000023 13 C : 0.000008 14 C : -0.000001 15 C : 0.000003 16 C : -0.000009 17 C : 0.000014 18 C : -0.000013 19 C : -0.000002 20 C : -0.000003 21 C : -0.000003 22 C : -0.000006 23 C : -0.000000 24 C : -0.000006 25 C : -0.000004 26 C : -0.000008 27 C : -0.000007 28 C : -0.000002 29 C : -0.000009 30 C : -0.000008 31 C : -0.000009 32 C : -0.000004 33 C : -0.000016 34 C : 0.000008 35 C : -0.000010 36 C : -0.000001 37 C : 0.000001 38 C : 0.000007 39 C : -0.000014 40 C : 0.000015 41 C : 0.000000 42 C : 0.000003 43 C : 0.000007 44 C : 0.000014 45 C : -0.000001 46 C : 0.000006 47 C : 0.000012 48 C : 0.000004 49 C : 0.000008 50 C : 0.000002 51 C : 0.000039 52 C : -0.000027 53 C : 0.000043 54 C : -0.000019 55 C : 0.000019 56 C : -0.000003 57 C : -0.000005 58 C : 0.000004 59 C : 0.000004 60 C : -0.000017 61 C : 0.000015 62 C : -0.000010 63 C : 0.000000 64 C : -0.000019 65 C : 0.000007 66 C : -0.000027 67 C : 0.000005 68 C : -0.000018 69 C : -0.000016 70 C : -0.000007 71 C : -0.000028 72 C : -0.000006 73 C : -0.000017 74 C : -0.000015 75 C : 0.000003 76 C : -0.000002 77 C : -0.000013 78 C : 0.000012 79 C : -0.000002 80 C : 0.000004 81 C : 0.000009 82 C : 0.000016 83 C : 0.000002 84 C : 0.000008 85 C : 0.000019 86 C : -0.000004 87 C : 0.000015 88 C : -0.000001 89 C : 0.000015 90 C : -0.000005 91 C : 0.000042 92 C : 0.000018 93 C : -0.000010 94 C : 0.000006 95 C : 0.000005 96 C : 0.000002 97 C : -0.000007 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.871217 s : 2.871217 pz : 0.973670 p : 3.051961 px : 1.104185 py : 0.974106 dz2 : 0.006040 d : 0.076855 dxz : 0.026198 dyz : 0.000120 dx2y2 : 0.018222 dxy : 0.026275 1 C s : 2.871224 s : 2.871224 pz : 0.973702 p : 3.051875 px : 1.104688 py : 0.973485 dz2 : 0.006040 d : 0.076851 dxz : 0.026292 dyz : 0.000024 dx2y2 : 0.018101 dxy : 0.026395 2 C s : 2.871221 s : 2.871221 pz : 0.973669 p : 3.051956 px : 1.104062 py : 0.974225 dz2 : 0.006040 d : 0.076850 dxz : 0.026156 dyz : 0.000159 dx2y2 : 0.018268 dxy : 0.026226 3 C s : 2.871220 s : 2.871220 pz : 0.973692 p : 3.051908 px : 1.102027 py : 0.976188 dz2 : 0.006040 d : 0.076852 dxz : 0.025776 dyz : 0.000540 dx2y2 : 0.018745 dxy : 0.025752 4 C s : 2.871220 s : 2.871220 pz : 0.973677 p : 3.051946 px : 1.099465 py : 0.978803 dz2 : 0.006040 d : 0.076845 dxz : 0.025221 dyz : 0.001095 dx2y2 : 0.019390 dxy : 0.025099 5 C s : 2.871214 s : 2.871214 pz : 0.973694 p : 3.051919 px : 1.095188 py : 0.983037 dz2 : 0.006040 d : 0.076853 dxz : 0.024423 dyz : 0.001894 dx2y2 : 0.020308 dxy : 0.024188 6 C s : 2.871215 s : 2.871215 pz : 0.973673 p : 3.051955 px : 1.090921 py : 0.987361 dz2 : 0.006040 d : 0.076850 dxz : 0.023493 dyz : 0.002824 dx2y2 : 0.021250 dxy : 0.023243 7 C s : 2.871230 s : 2.871230 pz : 0.973695 p : 3.051905 px : 1.084563 py : 0.993647 dz2 : 0.006039 d : 0.076844 dxz : 0.022307 dyz : 0.004006 dx2y2 : 0.022378 dxy : 0.022114 8 C s : 2.871228 s : 2.871228 pz : 0.973675 p : 3.051942 px : 1.078859 py : 0.999408 dz2 : 0.006040 d : 0.076841 dxz : 0.021065 dyz : 0.005248 dx2y2 : 0.023375 dxy : 0.021113 9 C s : 2.871219 s : 2.871219 pz : 0.973692 p : 3.051926 px : 1.070999 py : 1.007234 dz2 : 0.006040 d : 0.076849 dxz : 0.019600 dyz : 0.006715 dx2y2 : 0.024409 dxy : 0.020085 10 C s : 2.871222 s : 2.871222 pz : 0.973676 p : 3.051953 px : 1.064318 py : 1.013960 dz2 : 0.006040 d : 0.076842 dxz : 0.018144 dyz : 0.008170 dx2y2 : 0.025186 dxy : 0.019301 11 C s : 2.871229 s : 2.871229 pz : 0.973695 p : 3.051915 px : 1.055512 py : 1.022708 dz2 : 0.006039 d : 0.076839 dxz : 0.016503 dyz : 0.009809 dx2y2 : 0.025857 dxy : 0.018631 12 C s : 2.871220 s : 2.871220 pz : 0.973677 p : 3.051958 px : 1.048277 py : 1.030004 dz2 : 0.006040 d : 0.076845 dxz : 0.014925 dyz : 0.011390 dx2y2 : 0.026238 dxy : 0.018252 13 C s : 2.871225 s : 2.871225 pz : 0.973692 p : 3.051922 px : 1.038937 py : 1.039293 dz2 : 0.006040 d : 0.076844 dxz : 0.013185 dyz : 0.013129 dx2y2 : 0.026392 dxy : 0.018099 14 C s : 2.871228 s : 2.871228 pz : 0.973678 p : 3.051933 px : 1.031515 py : 1.046741 dz2 : 0.006039 d : 0.076840 dxz : 0.011567 dyz : 0.014746 dx2y2 : 0.026270 dxy : 0.018217 15 C s : 2.871213 s : 2.871213 pz : 0.973686 p : 3.051932 px : 1.022286 py : 1.055959 dz2 : 0.006040 d : 0.076852 dxz : 0.009849 dyz : 0.016468 dx2y2 : 0.025864 dxy : 0.018631 16 C s : 2.871213 s : 2.871213 pz : 0.973673 p : 3.051948 px : 1.015206 py : 1.063068 dz2 : 0.006040 d : 0.076848 dxz : 0.008304 dyz : 0.018012 dx2y2 : 0.025268 dxy : 0.019224 17 C s : 2.871218 s : 2.871218 pz : 0.973688 p : 3.051924 px : 1.006793 py : 1.071444 dz2 : 0.006040 d : 0.076845 dxz : 0.006737 dyz : 0.019577 dx2y2 : 0.024401 dxy : 0.020089 18 C s : 2.871209 s : 2.871209 pz : 0.973676 p : 3.051955 px : 1.000642 py : 1.077638 dz2 : 0.006040 d : 0.076849 dxz : 0.005393 dyz : 0.020924 dx2y2 : 0.023504 dxy : 0.020988 19 C s : 2.871208 s : 2.871208 pz : 0.973685 p : 3.051943 px : 0.993585 py : 1.084673 dz2 : 0.006040 d : 0.076850 dxz : 0.004079 dyz : 0.022238 dx2y2 : 0.022422 dxy : 0.022070 20 C s : 2.871213 s : 2.871213 pz : 0.973679 p : 3.051946 px : 0.988652 py : 1.089615 dz2 : 0.006040 d : 0.076843 dxz : 0.003002 dyz : 0.023313 dx2y2 : 0.021447 dxy : 0.023041 21 C s : 2.871206 s : 2.871206 pz : 0.973683 p : 3.051947 px : 0.983325 py : 1.094938 dz2 : 0.006040 d : 0.076850 dxz : 0.002011 dyz : 0.024307 dx2y2 : 0.020413 dxy : 0.024080 22 C s : 2.871209 s : 2.871209 pz : 0.973675 p : 3.051949 px : 0.979860 py : 1.098414 dz2 : 0.006040 d : 0.076848 dxz : 0.001254 dyz : 0.025063 dx2y2 : 0.019592 dxy : 0.024899 23 C s : 2.871212 s : 2.871212 pz : 0.973679 p : 3.051943 px : 0.976522 py : 1.101741 dz2 : 0.006040 d : 0.076846 dxz : 0.000632 dyz : 0.025683 dx2y2 : 0.018849 dxy : 0.025642 24 C s : 2.871208 s : 2.871208 pz : 0.973678 p : 3.051951 px : 0.974758 py : 1.103515 dz2 : 0.006040 d : 0.076847 dxz : 0.000247 dyz : 0.026070 dx2y2 : 0.018389 dxy : 0.026101 25 C s : 2.871215 s : 2.871215 pz : 0.973681 p : 3.051947 px : 0.973660 py : 1.104606 dz2 : 0.006040 d : 0.076842 dxz : 0.000041 dyz : 0.026273 dx2y2 : 0.018127 dxy : 0.026361 26 C s : 2.871216 s : 2.871216 pz : 0.973681 p : 3.051950 px : 0.973678 py : 1.104591 dz2 : 0.006040 d : 0.076842 dxz : 0.000045 dyz : 0.026270 dx2y2 : 0.018130 dxy : 0.026357 27 C s : 2.871214 s : 2.871214 pz : 0.973680 p : 3.051949 px : 0.974809 py : 1.103461 dz2 : 0.006040 d : 0.076843 dxz : 0.000256 dyz : 0.026059 dx2y2 : 0.018400 dxy : 0.026088 28 C s : 2.871220 s : 2.871220 pz : 0.973682 p : 3.051943 px : 0.976590 py : 1.101671 dz2 : 0.006040 d : 0.076839 dxz : 0.000644 dyz : 0.025669 dx2y2 : 0.018863 dxy : 0.025623 29 C s : 2.871215 s : 2.871215 pz : 0.973677 p : 3.051951 px : 0.979914 py : 1.098361 dz2 : 0.006040 d : 0.076842 dxz : 0.001263 dyz : 0.025052 dx2y2 : 0.019602 dxy : 0.024886 30 C s : 2.871211 s : 2.871211 pz : 0.973685 p : 3.051951 px : 0.983338 py : 1.094928 dz2 : 0.006040 d : 0.076845 dxz : 0.002011 dyz : 0.024305 dx2y2 : 0.020413 dxy : 0.024076 31 C s : 2.871218 s : 2.871218 pz : 0.973680 p : 3.051952 px : 0.988589 py : 1.089683 dz2 : 0.006039 d : 0.076838 dxz : 0.002988 dyz : 0.023326 dx2y2 : 0.021431 dxy : 0.023054 32 C s : 2.871213 s : 2.871213 pz : 0.973688 p : 3.051948 px : 0.993424 py : 1.084835 dz2 : 0.006040 d : 0.076844 dxz : 0.004044 dyz : 0.022271 dx2y2 : 0.022390 dxy : 0.022099 33 C s : 2.871214 s : 2.871214 pz : 0.973678 p : 3.051958 px : 1.000328 py : 1.077952 dz2 : 0.006040 d : 0.076844 dxz : 0.005330 dyz : 0.020986 dx2y2 : 0.023455 dxy : 0.021033 34 C s : 2.871220 s : 2.871220 pz : 0.973688 p : 3.051933 px : 1.006358 py : 1.071887 dz2 : 0.006039 d : 0.076840 dxz : 0.006647 dyz : 0.019667 dx2y2 : 0.024343 dxy : 0.020144 35 C s : 2.871208 s : 2.871208 pz : 0.973674 p : 3.051953 px : 1.014590 py : 1.063688 dz2 : 0.006040 d : 0.076849 dxz : 0.008182 dyz : 0.018136 dx2y2 : 0.025209 dxy : 0.019283 36 C s : 2.871208 s : 2.871208 pz : 0.973686 p : 3.051941 px : 1.021544 py : 1.056711 dz2 : 0.006040 d : 0.076852 dxz : 0.009698 dyz : 0.016620 dx2y2 : 0.025814 dxy : 0.018681 37 C s : 2.871225 s : 2.871225 pz : 0.973679 p : 3.051933 px : 1.030679 py : 1.047575 dz2 : 0.006039 d : 0.076841 dxz : 0.011401 dyz : 0.014913 dx2y2 : 0.026243 dxy : 0.018244 38 C s : 2.871221 s : 2.871221 pz : 0.973694 p : 3.051926 px : 1.038094 py : 1.040138 dz2 : 0.006040 d : 0.076846 dxz : 0.013017 dyz : 0.013298 dx2y2 : 0.026391 dxy : 0.018100 39 C s : 2.871219 s : 2.871219 pz : 0.973682 p : 3.051946 px : 1.047483 py : 1.030782 dz2 : 0.006040 d : 0.076849 dxz : 0.014767 dyz : 0.011550 dx2y2 : 0.026266 dxy : 0.018226 40 C s : 2.871230 s : 2.871230 pz : 0.973695 p : 3.051915 px : 1.054850 py : 1.023370 dz2 : 0.006039 d : 0.076841 dxz : 0.016372 dyz : 0.009941 dx2y2 : 0.025900 dxy : 0.018589 41 C s : 2.871225 s : 2.871225 pz : 0.973684 p : 3.051929 px : 1.063876 py : 1.014370 dz2 : 0.006040 d : 0.076846 dxz : 0.018056 dyz : 0.008259 dx2y2 : 0.025232 dxy : 0.019259 42 C s : 2.871220 s : 2.871220 pz : 0.973691 p : 3.051924 px : 1.070765 py : 1.007468 dz2 : 0.006040 d : 0.076852 dxz : 0.019555 dyz : 0.006761 dx2y2 : 0.024439 dxy : 0.020057 43 C s : 2.871232 s : 2.871232 pz : 0.973685 p : 3.051917 px : 1.078850 py : 0.999381 dz2 : 0.006040 d : 0.076845 dxz : 0.021063 dyz : 0.005251 dx2y2 : 0.023378 dxy : 0.021113 44 C s : 2.871232 s : 2.871232 pz : 0.973694 p : 3.051909 px : 1.084692 py : 0.993523 dz2 : 0.006040 d : 0.076845 dxz : 0.022334 dyz : 0.003980 dx2y2 : 0.022355 dxy : 0.022137 45 C s : 2.871219 s : 2.871219 pz : 0.973688 p : 3.051929 px : 1.091137 py : 0.987104 dz2 : 0.006040 d : 0.076852 dxz : 0.023536 dyz : 0.002781 dx2y2 : 0.021207 dxy : 0.023289 46 C s : 2.871217 s : 2.871217 pz : 0.973691 p : 3.051924 px : 1.095448 py : 0.982786 dz2 : 0.006040 d : 0.076852 dxz : 0.024474 dyz : 0.001843 dx2y2 : 0.020250 dxy : 0.024246 47 C s : 2.871223 s : 2.871223 pz : 0.973690 p : 3.051917 px : 1.099746 py : 0.978482 dz2 : 0.006040 d : 0.076848 dxz : 0.025276 dyz : 0.001039 dx2y2 : 0.019325 dxy : 0.025168 48 C s : 2.871212 s : 2.871212 pz : 0.973686 p : 3.051927 px : 1.102275 py : 0.975966 dz2 : 0.006040 d : 0.076857 dxz : 0.025825 dyz : 0.000493 dx2y2 : 0.018689 dxy : 0.025810 49 C s : 2.871218 s : 2.871218 pz : 0.973688 p : 3.051918 px : 1.104197 py : 0.974033 dz2 : 0.006040 d : 0.076856 dxz : 0.026183 dyz : 0.000134 dx2y2 : 0.018235 dxy : 0.026263 50 C s : 2.871226 s : 2.871226 pz : 0.973689 p : 3.051926 px : 1.104691 py : 0.973546 dz2 : 0.006040 d : 0.076846 dxz : 0.026292 dyz : 0.000022 dx2y2 : 0.018098 dxy : 0.026394 51 C s : 2.871221 s : 2.871221 pz : 0.973700 p : 3.051885 px : 1.104067 py : 0.974119 dz2 : 0.006040 d : 0.076854 dxz : 0.026175 dyz : 0.000142 dx2y2 : 0.018254 dxy : 0.026243 52 C s : 2.871226 s : 2.871226 pz : 0.973672 p : 3.051950 px : 1.102500 py : 0.975779 dz2 : 0.006040 d : 0.076851 dxz : 0.025833 dyz : 0.000482 dx2y2 : 0.018661 dxy : 0.025835 53 C s : 2.871224 s : 2.871224 pz : 0.973695 p : 3.051881 px : 1.099268 py : 0.978918 dz2 : 0.006040 d : 0.076851 dxz : 0.025231 dyz : 0.001085 dx2y2 : 0.019393 dxy : 0.025104 54 C s : 2.871214 s : 2.871214 pz : 0.973679 p : 3.051951 px : 1.095789 py : 0.982483 dz2 : 0.006040 d : 0.076854 dxz : 0.024476 dyz : 0.001842 dx2y2 : 0.020231 dxy : 0.024265 55 C s : 2.871221 s : 2.871221 pz : 0.973693 p : 3.051911 px : 1.090346 py : 0.987872 dz2 : 0.006040 d : 0.076849 dxz : 0.023460 dyz : 0.002855 dx2y2 : 0.021303 dxy : 0.023192 56 C s : 2.871231 s : 2.871231 pz : 0.973682 p : 3.051931 px : 1.039060 py : 1.039189 dz2 : 0.006040 d : 0.076841 dxz : 0.013079 dyz : 0.013234 dx2y2 : 0.026390 dxy : 0.018098 57 C s : 2.871224 s : 2.871224 pz : 0.973692 p : 3.051935 px : 1.029618 py : 1.048625 dz2 : 0.006040 d : 0.076847 dxz : 0.011318 dyz : 0.014997 dx2y2 : 0.026228 dxy : 0.018264 58 C s : 2.871232 s : 2.871232 pz : 0.973685 p : 3.051930 px : 1.022328 py : 1.055917 dz2 : 0.006039 d : 0.076835 dxz : 0.009729 dyz : 0.016583 dx2y2 : 0.025827 dxy : 0.018656 59 C s : 2.871226 s : 2.871226 pz : 0.973693 p : 3.051929 px : 1.013560 py : 1.064676 dz2 : 0.006039 d : 0.076841 dxz : 0.008096 dyz : 0.018217 dx2y2 : 0.025150 dxy : 0.019338 60 C s : 2.871223 s : 2.871223 pz : 0.973678 p : 3.051953 px : 1.006956 py : 1.071319 dz2 : 0.006040 d : 0.076842 dxz : 0.006652 dyz : 0.019662 dx2y2 : 0.024366 dxy : 0.020122 61 C s : 2.871231 s : 2.871231 pz : 0.973695 p : 3.051916 px : 0.999199 py : 1.079022 dz2 : 0.006039 d : 0.076838 dxz : 0.005212 dyz : 0.021100 dx2y2 : 0.023346 dxy : 0.021141 62 C s : 2.871235 s : 2.871235 pz : 0.973679 p : 3.051943 px : 0.993671 py : 1.084593 dz2 : 0.006039 d : 0.076833 dxz : 0.004001 dyz : 0.022310 dx2y2 : 0.022367 dxy : 0.022115 63 C s : 2.871221 s : 2.871221 pz : 0.973691 p : 3.051937 px : 0.987485 py : 1.090761 dz2 : 0.006040 d : 0.076842 dxz : 0.002850 dyz : 0.023463 dx2y2 : 0.021277 dxy : 0.023211 64 C s : 2.871216 s : 2.871216 pz : 0.973678 p : 3.051964 px : 0.983407 py : 1.094879 dz2 : 0.006039 d : 0.076839 dxz : 0.001954 dyz : 0.024361 dx2y2 : 0.020372 dxy : 0.024113 65 C s : 2.871221 s : 2.871221 pz : 0.973692 p : 3.051936 px : 0.979222 py : 1.099022 dz2 : 0.006039 d : 0.076836 dxz : 0.001180 dyz : 0.025133 dx2y2 : 0.019490 dxy : 0.024994 66 C s : 2.871223 s : 2.871223 pz : 0.973673 p : 3.051968 px : 0.976744 py : 1.101551 dz2 : 0.006040 d : 0.076836 dxz : 0.000630 dyz : 0.025683 dx2y2 : 0.018857 dxy : 0.025627 67 C s : 2.871231 s : 2.871231 pz : 0.973685 p : 3.051934 px : 0.974560 py : 1.103689 dz2 : 0.006039 d : 0.076830 dxz : 0.000228 dyz : 0.026082 dx2y2 : 0.018358 dxy : 0.026123 68 C s : 2.871220 s : 2.871220 pz : 0.973677 p : 3.051961 px : 0.973734 py : 1.104549 dz2 : 0.006040 d : 0.076837 dxz : 0.000044 dyz : 0.026270 dx2y2 : 0.018133 dxy : 0.026351 69 C s : 2.871221 s : 2.871221 pz : 0.973679 p : 3.051960 px : 0.973746 py : 1.104535 dz2 : 0.006039 d : 0.076834 dxz : 0.000045 dyz : 0.026267 dx2y2 : 0.018135 dxy : 0.026348 70 C s : 2.871221 s : 2.871221 pz : 0.973681 p : 3.051952 px : 0.974578 py : 1.103693 dz2 : 0.006039 d : 0.076834 dxz : 0.000228 dyz : 0.026084 dx2y2 : 0.018360 dxy : 0.026122 71 C s : 2.871217 s : 2.871217 pz : 0.973676 p : 3.051976 px : 0.976678 py : 1.101621 dz2 : 0.006040 d : 0.076835 dxz : 0.000615 dyz : 0.025698 dx2y2 : 0.018842 dxy : 0.025640 72 C s : 2.871218 s : 2.871218 pz : 0.973688 p : 3.051953 px : 0.979074 py : 1.099191 dz2 : 0.006039 d : 0.076835 dxz : 0.001144 dyz : 0.025169 dx2y2 : 0.019451 dxy : 0.025031 73 C s : 2.871222 s : 2.871222 pz : 0.973681 p : 3.051962 px : 0.983099 py : 1.095182 dz2 : 0.006039 d : 0.076833 dxz : 0.001892 dyz : 0.024421 dx2y2 : 0.020304 dxy : 0.024177 74 C s : 2.871218 s : 2.871218 pz : 0.973689 p : 3.051955 px : 0.987067 py : 1.091198 dz2 : 0.006040 d : 0.076842 dxz : 0.002762 dyz : 0.023553 dx2y2 : 0.021188 dxy : 0.023300 75 C s : 2.871237 s : 2.871237 pz : 0.973685 p : 3.051929 px : 0.993039 py : 1.085206 dz2 : 0.006039 d : 0.076830 dxz : 0.003877 dyz : 0.022433 dx2y2 : 0.022259 dxy : 0.022222 76 C s : 2.871230 s : 2.871230 pz : 0.973689 p : 3.051931 px : 0.998528 py : 1.079714 dz2 : 0.006040 d : 0.076841 dxz : 0.005074 dyz : 0.021239 dx2y2 : 0.023242 dxy : 0.021247 77 C s : 2.871225 s : 2.871225 pz : 0.973680 p : 3.051945 px : 1.006272 py : 1.071993 dz2 : 0.006040 d : 0.076843 dxz : 0.006518 dyz : 0.019796 dx2y2 : 0.024279 dxy : 0.020210 78 C s : 2.871225 s : 2.871225 pz : 0.973695 p : 3.051919 px : 1.012887 py : 1.065337 dz2 : 0.006039 d : 0.076844 dxz : 0.007962 dyz : 0.018352 dx2y2 : 0.025086 dxy : 0.019404 79 C s : 2.871233 s : 2.871233 pz : 0.973685 p : 3.051930 px : 1.021757 py : 1.056488 dz2 : 0.006039 d : 0.076840 dxz : 0.009614 dyz : 0.016699 dx2y2 : 0.025793 dxy : 0.018694 80 C s : 2.871224 s : 2.871224 pz : 0.973694 p : 3.051920 px : 1.029187 py : 1.049039 dz2 : 0.006040 d : 0.076851 dxz : 0.011236 dyz : 0.015080 dx2y2 : 0.026216 dxy : 0.018279 81 C s : 2.871232 s : 2.871232 pz : 0.973688 p : 3.051914 px : 1.038812 py : 1.039414 dz2 : 0.006040 d : 0.076845 dxz : 0.013031 dyz : 0.013283 dx2y2 : 0.026393 dxy : 0.018098 82 C s : 2.871224 s : 2.871224 pz : 0.973691 p : 3.051907 px : 1.046541 py : 1.031676 dz2 : 0.006040 d : 0.076852 dxz : 0.014713 dyz : 0.011603 dx2y2 : 0.026284 dxy : 0.018212 83 C s : 2.871212 s : 2.871212 pz : 0.973684 p : 3.051927 px : 1.056139 py : 1.022105 dz2 : 0.006040 d : 0.076859 dxz : 0.016503 dyz : 0.009816 dx2y2 : 0.025858 dxy : 0.018641 84 C s : 2.871213 s : 2.871213 pz : 0.973688 p : 3.051922 px : 1.063499 py : 1.014735 dz2 : 0.006040 d : 0.076858 dxz : 0.018104 dyz : 0.008215 dx2y2 : 0.025232 dxy : 0.019266 85 C s : 2.871226 s : 2.871226 pz : 0.973692 p : 3.051907 px : 1.072180 py : 1.006035 dz2 : 0.006040 d : 0.076848 dxz : 0.019723 dyz : 0.006592 dx2y2 : 0.024312 dxy : 0.020181 86 C s : 2.871219 s : 2.871219 pz : 0.973688 p : 3.051932 px : 1.078612 py : 0.999632 dz2 : 0.006040 d : 0.076853 dxz : 0.021122 dyz : 0.005196 dx2y2 : 0.023359 dxy : 0.021137 87 C s : 2.871214 s : 2.871214 pz : 0.973696 p : 3.051912 px : 1.085875 py : 0.992341 dz2 : 0.006040 d : 0.076858 dxz : 0.022478 dyz : 0.003841 dx2y2 : 0.022212 dxy : 0.022287 88 C s : 2.871223 s : 2.871223 pz : 0.973686 p : 3.051931 px : 1.090940 py : 0.987305 dz2 : 0.006040 d : 0.076847 dxz : 0.023578 dyz : 0.002737 dx2y2 : 0.021183 dxy : 0.023309 89 C s : 2.871214 s : 2.871214 pz : 0.973698 p : 3.051911 px : 1.096314 py : 0.981899 dz2 : 0.006040 d : 0.076861 dxz : 0.024582 dyz : 0.001738 dx2y2 : 0.020116 dxy : 0.024385 90 C s : 2.871230 s : 2.871230 pz : 0.973682 p : 3.051931 px : 1.099677 py : 0.978572 dz2 : 0.006040 d : 0.076844 dxz : 0.025313 dyz : 0.001001 dx2y2 : 0.019295 dxy : 0.025196 91 C s : 2.871226 s : 2.871226 pz : 0.973700 p : 3.051880 px : 1.102747 py : 0.975433 dz2 : 0.006040 d : 0.076852 dxz : 0.025884 dyz : 0.000431 dx2y2 : 0.018600 dxy : 0.025897 92 C s : 2.871233 s : 2.871233 pz : 0.973693 p : 3.051907 px : 1.046595 py : 1.031618 dz2 : 0.006039 d : 0.076842 dxz : 0.014721 dyz : 0.011591 dx2y2 : 0.026277 dxy : 0.018213 93 C s : 2.871218 s : 2.871218 pz : 0.973678 p : 3.051943 px : 1.055979 py : 1.022286 dz2 : 0.006040 d : 0.076849 dxz : 0.016469 dyz : 0.009847 dx2y2 : 0.025862 dxy : 0.018631 94 C s : 2.871215 s : 2.871215 pz : 0.973689 p : 3.051926 px : 1.063172 py : 1.015064 dz2 : 0.006040 d : 0.076853 dxz : 0.018036 dyz : 0.008281 dx2y2 : 0.025261 dxy : 0.019235 95 C s : 2.871229 s : 2.871229 pz : 0.973682 p : 3.051927 px : 1.071701 py : 1.006544 dz2 : 0.006039 d : 0.076839 dxz : 0.019626 dyz : 0.006687 dx2y2 : 0.024368 dxy : 0.020119 96 C s : 2.871217 s : 2.871217 pz : 0.973691 p : 3.051928 px : 1.078039 py : 1.000198 dz2 : 0.006040 d : 0.076853 dxz : 0.021007 dyz : 0.005310 dx2y2 : 0.023446 dxy : 0.021050 97 C s : 2.871215 s : 2.871215 pz : 0.973680 p : 3.051941 px : 1.085271 py : 0.992990 dz2 : 0.006040 d : 0.076851 dxz : 0.022355 dyz : 0.003962 dx2y2 : 0.022319 dxy : 0.022175 ***************************** * 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 6.0010 6.0000 -0.0010 3.3157 3.3157 0.0000 1 C 5.9989 6.0000 0.0011 3.3164 3.3164 0.0000 2 C 6.0008 6.0000 -0.0008 3.3148 3.3148 -0.0000 3 C 5.9991 6.0000 0.0009 3.3149 3.3149 -0.0000 4 C 6.0006 6.0000 -0.0006 3.3122 3.3122 -0.0000 5 C 5.9996 6.0000 0.0004 3.3127 3.3127 -0.0000 6 C 6.0004 6.0000 -0.0004 3.3129 3.3129 -0.0000 7 C 5.9995 6.0000 0.0005 3.3138 3.3138 0.0000 8 C 6.0004 6.0000 -0.0004 3.3125 3.3125 -0.0000 9 C 5.9996 6.0000 0.0004 3.3123 3.3123 -0.0000 10 C 6.0005 6.0000 -0.0005 3.3109 3.3109 -0.0000 11 C 5.9997 6.0000 0.0003 3.3114 3.3114 -0.0000 12 C 6.0002 6.0000 -0.0002 3.3112 3.3112 0.0000 13 C 5.9998 6.0000 0.0002 3.3122 3.3122 0.0000 14 C 6.0001 6.0000 -0.0001 3.3122 3.3122 0.0000 15 C 5.9998 6.0000 0.0002 3.3125 3.3125 -0.0000 16 C 6.0003 6.0000 -0.0003 3.3117 3.3117 0.0000 17 C 5.9996 6.0000 0.0004 3.3111 3.3111 0.0000 18 C 6.0003 6.0000 -0.0003 3.3102 3.3102 0.0000 19 C 5.9998 6.0000 0.0002 3.3098 3.3098 -0.0000 20 C 6.0001 6.0000 -0.0001 3.3093 3.3093 -0.0000 21 C 6.0000 6.0000 0.0000 3.3095 3.3095 -0.0000 22 C 6.0000 6.0000 0.0000 3.3100 3.3100 -0.0000 23 C 5.9999 6.0000 0.0001 3.3097 3.3097 -0.0000 24 C 6.0001 6.0000 -0.0001 3.3089 3.3089 0.0000 25 C 6.0000 6.0000 -0.0000 3.3086 3.3086 0.0000 26 C 6.0000 6.0000 -0.0000 3.3087 3.3087 0.0000 27 C 6.0000 6.0000 -0.0000 3.3085 3.3085 -0.0000 28 C 5.9999 6.0000 0.0001 3.3090 3.3090 -0.0000 29 C 6.0000 6.0000 0.0000 3.3086 3.3086 0.0000 30 C 5.9999 6.0000 0.0001 3.3082 3.3082 0.0000 31 C 6.0002 6.0000 -0.0002 3.3078 3.3078 0.0000 32 C 5.9998 6.0000 0.0002 3.3082 3.3082 0.0000 33 C 6.0004 6.0000 -0.0004 3.3085 3.3085 0.0000 34 C 5.9996 6.0000 0.0004 3.3094 3.3094 0.0000 35 C 6.0004 6.0000 -0.0004 3.3099 3.3099 0.0000 36 C 5.9997 6.0000 0.0003 3.3112 3.3112 0.0000 37 C 6.0003 6.0000 -0.0003 3.3119 3.3119 -0.0000 38 C 5.9996 6.0000 0.0004 3.3124 3.3124 -0.0000 39 C 6.0004 6.0000 -0.0004 3.3125 3.3125 -0.0000 40 C 5.9997 6.0000 0.0003 3.3134 3.3134 0.0000 41 C 6.0004 6.0000 -0.0004 3.3139 3.3139 -0.0000 42 C 5.9997 6.0000 0.0003 3.3151 3.3151 -0.0000 43 C 6.0001 6.0000 -0.0001 3.3157 3.3157 0.0000 44 C 5.9999 6.0000 0.0001 3.3158 3.3158 -0.0000 45 C 6.0001 6.0000 -0.0001 3.3152 3.3152 -0.0000 46 C 5.9999 6.0000 0.0001 3.3148 3.3148 0.0000 47 C 6.0002 6.0000 -0.0002 3.3150 3.3150 -0.0000 48 C 5.9999 6.0000 0.0001 3.3159 3.3159 -0.0000 49 C 5.9999 6.0000 0.0001 3.3167 3.3167 0.0000 50 C 6.0006 6.0000 -0.0006 3.3155 3.3155 0.0000 51 C 5.9995 6.0000 0.0005 3.3168 3.3168 -0.0000 52 C 6.0008 6.0000 -0.0008 3.3173 3.3173 0.0000 53 C 5.9989 6.0000 0.0011 3.3174 3.3174 -0.0000 54 C 6.0007 6.0000 -0.0007 3.3143 3.3143 -0.0000 55 C 5.9994 6.0000 0.0006 3.3144 3.3144 -0.0000 56 C 6.0001 6.0000 -0.0001 3.3136 3.3136 -0.0000 57 C 5.9998 6.0000 0.0002 3.3126 3.3126 -0.0000 58 C 6.0003 6.0000 -0.0003 3.3115 3.3115 0.0000 59 C 5.9999 6.0000 0.0001 3.3111 3.3111 -0.0000 60 C 6.0004 6.0000 -0.0004 3.3110 3.3110 0.0000 61 C 5.9996 6.0000 0.0004 3.3111 3.3111 0.0000 62 C 6.0004 6.0000 -0.0004 3.3107 3.3107 0.0000 63 C 5.9994 6.0000 0.0006 3.3096 3.3096 0.0000 64 C 6.0006 6.0000 -0.0006 3.3072 3.3072 0.0000 65 C 5.9997 6.0000 0.0003 3.3069 3.3069 -0.0000 66 C 6.0003 6.0000 -0.0003 3.3073 3.3073 -0.0000 67 C 5.9996 6.0000 0.0004 3.3075 3.3075 -0.0000 68 C 6.0001 6.0000 -0.0001 3.3064 3.3064 0.0000 69 C 5.9999 6.0000 0.0001 3.3057 3.3057 0.0000 70 C 5.9999 6.0000 0.0001 3.3052 3.3052 -0.0000 71 C 6.0003 6.0000 -0.0003 3.3043 3.3043 -0.0000 72 C 5.9997 6.0000 0.0003 3.3045 3.3045 0.0000 73 C 6.0007 6.0000 -0.0007 3.3057 3.3057 0.0000 74 C 5.9995 6.0000 0.0005 3.3077 3.3077 0.0000 75 C 6.0005 6.0000 -0.0005 3.3099 3.3099 0.0000 76 C 5.9994 6.0000 0.0006 3.3114 3.3114 0.0000 77 C 6.0004 6.0000 -0.0004 3.3119 3.3119 0.0000 78 C 5.9995 6.0000 0.0005 3.3121 3.3121 -0.0000 79 C 6.0006 6.0000 -0.0006 3.3134 3.3134 0.0000 80 C 5.9995 6.0000 0.0005 3.3150 3.3150 -0.0000 81 C 6.0003 6.0000 -0.0003 3.3161 3.3161 -0.0000 82 C 5.9997 6.0000 0.0003 3.3166 3.3166 0.0000 83 C 6.0001 6.0000 -0.0001 3.3165 3.3165 0.0000 84 C 6.0001 6.0000 -0.0001 3.3159 3.3159 -0.0000 85 C 5.9999 6.0000 0.0001 3.3158 3.3158 0.0000 86 C 6.0003 6.0000 -0.0003 3.3153 3.3153 -0.0000 87 C 5.9998 6.0000 0.0002 3.3157 3.3157 -0.0000 88 C 6.0004 6.0000 -0.0004 3.3154 3.3154 -0.0000 89 C 5.9995 6.0000 0.0005 3.3164 3.3164 -0.0000 90 C 6.0007 6.0000 -0.0007 3.3159 3.3159 0.0000 91 C 5.9992 6.0000 0.0008 3.3175 3.3175 -0.0000 92 C 5.9997 6.0000 0.0003 3.3141 3.3141 -0.0000 93 C 6.0002 6.0000 -0.0002 3.3137 3.3137 -0.0000 94 C 6.0000 6.0000 0.0000 3.3135 3.3135 -0.0000 95 C 6.0001 6.0000 -0.0001 3.3132 3.3132 -0.0000 96 C 5.9998 6.0000 0.0002 3.3135 3.3135 -0.0000 97 C 6.0003 6.0000 -0.0003 3.3137 3.3137 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.7346 B( 0-C , 2-C ) : -0.3347 B( 0-C , 89-C ) : 0.1859 B( 0-C , 90-C ) : -0.3342 B( 0-C , 91-C ) : 1.7873 B( 1-C , 2-C ) : 1.7866 B( 1-C , 3-C ) : -0.3337 B( 1-C , 4-C ) : 0.1860 B( 1-C , 91-C ) : -0.3335 B( 2-C , 3-C ) : 1.7345 B( 2-C , 4-C ) : -0.3343 B( 2-C , 91-C ) : 0.1860 B( 3-C , 4-C ) : 1.7855 B( 3-C , 5-C ) : -0.3345 B( 3-C , 6-C ) : 0.1868 B( 4-C , 5-C ) : 1.7334 B( 4-C , 6-C ) : -0.3349 B( 5-C , 6-C ) : 1.7851 B( 5-C , 7-C ) : -0.3341 B( 5-C , 8-C ) : 0.1865 B( 6-C , 7-C ) : 1.7342 B( 6-C , 8-C ) : -0.3346 B( 7-C , 8-C ) : 1.7852 B( 7-C , 9-C ) : -0.3344 B( 7-C , 10-C ) : 0.1867 B( 8-C , 9-C ) : 1.7338 B( 8-C , 10-C ) : -0.3348 B( 9-C , 10-C ) : 1.7844 B( 9-C , 11-C ) : -0.3347 B( 9-C , 12-C ) : 0.1870 B( 10-C , 11-C ) : 1.7333 B( 10-C , 12-C ) : -0.3350 B( 11-C , 12-C ) : 1.7842 B( 11-C , 13-C ) : -0.3345 B( 11-C , 14-C ) : 0.1868 B( 12-C , 13-C ) : 1.7336 B( 12-C , 14-C ) : -0.3348 B( 13-C , 14-C ) : 1.7847 B( 13-C , 15-C ) : -0.3346 B( 13-C , 16-C ) : 0.1868 B( 14-C , 15-C ) : 1.7340 B( 14-C , 16-C ) : -0.3348 B( 15-C , 16-C ) : 1.7848 B( 15-C , 17-C ) : -0.3348 B( 15-C , 18-C ) : 0.1870 B( 16-C , 17-C ) : 1.7337 B( 16-C , 18-C ) : -0.3350 B( 17-C , 18-C ) : 1.7838 B( 17-C , 19-C ) : -0.3350 B( 17-C , 20-C ) : 0.1872 B( 18-C , 19-C ) : 1.7333 B( 18-C , 20-C ) : -0.3351 B( 19-C , 20-C ) : 1.7833 B( 19-C , 21-C ) : -0.3352 B( 19-C , 22-C ) : 0.1874 B( 20-C , 21-C ) : 1.7331 B( 20-C , 22-C ) : -0.3353 B( 21-C , 22-C ) : 1.7834 B( 21-C , 23-C ) : -0.3351 B( 21-C , 24-C ) : 0.1873 B( 22-C , 23-C ) : 1.7336 B( 22-C , 24-C ) : -0.3351 B( 23-C , 24-C ) : 1.7831 B( 23-C , 25-C ) : -0.3355 B( 23-C , 26-C ) : 0.1876 B( 24-C , 25-C ) : 1.7330 B( 24-C , 26-C ) : -0.3353 B( 25-C , 26-C ) : 1.7828 B( 25-C , 27-C ) : -0.3353 B( 25-C , 28-C ) : 0.1876 B( 26-C , 27-C ) : 1.7330 B( 26-C , 28-C ) : -0.3354 B( 27-C , 28-C ) : 1.7828 B( 27-C , 29-C ) : -0.3353 B( 27-C , 30-C ) : 0.1875 B( 28-C , 29-C ) : 1.7332 B( 28-C , 30-C ) : -0.3352 B( 29-C , 30-C ) : 1.7826 B( 29-C , 31-C ) : -0.3355 B( 29-C , 32-C ) : 0.1877 B( 30-C , 31-C ) : 1.7328 B( 30-C , 32-C ) : -0.3353 B( 31-C , 32-C ) : 1.7824 B( 31-C , 33-C ) : -0.3354 B( 31-C , 34-C ) : 0.1876 B( 32-C , 33-C ) : 1.7328 B( 32-C , 34-C ) : -0.3352 B( 33-C , 34-C ) : 1.7829 B( 33-C , 35-C ) : -0.3352 B( 33-C , 36-C ) : 0.1873 B( 34-C , 35-C ) : 1.7332 B( 34-C , 36-C ) : -0.3352 B( 35-C , 36-C ) : 1.7838 B( 35-C , 37-C ) : -0.3349 B( 35-C , 38-C ) : 0.1869 B( 36-C , 37-C ) : 1.7338 B( 36-C , 38-C ) : -0.3347 B( 37-C , 38-C ) : 1.7847 B( 37-C , 39-C ) : -0.3347 B( 37-C , 40-C ) : 0.1868 B( 38-C , 39-C ) : 1.7337 B( 38-C , 40-C ) : -0.3345 B( 39-C , 40-C ) : 1.7852 B( 39-C , 41-C ) : -0.3345 B( 39-C , 42-C ) : 0.1865 B( 40-C , 41-C ) : 1.7340 B( 40-C , 42-C ) : -0.3344 B( 41-C , 42-C ) : 1.7861 B( 41-C , 43-C ) : -0.3342 B( 41-C , 44-C ) : 0.1862 B( 42-C , 43-C ) : 1.7346 B( 42-C , 44-C ) : -0.3340 B( 43-C , 44-C ) : 1.7868 B( 43-C , 45-C ) : -0.3341 B( 43-C , 46-C ) : 0.1861 B( 44-C , 45-C ) : 1.7344 B( 44-C , 46-C ) : -0.3340 B( 45-C , 46-C ) : 1.7864 B( 45-C , 47-C ) : -0.3342 B( 45-C , 48-C ) : 0.1862 B( 46-C , 47-C ) : 1.7341 B( 46-C , 48-C ) : -0.3343 B( 47-C , 48-C ) : 1.7867 B( 47-C , 49-C ) : -0.3339 B( 47-C , 50-C ) : 0.1859 B( 48-C , 49-C ) : 1.7346 B( 48-C , 50-C ) : -0.3338 B( 49-C , 50-C ) : 1.7872 B( 49-C , 51-C ) : -0.3340 B( 49-C , 52-C ) : 0.1863 B( 50-C , 51-C ) : 1.7342 B( 50-C , 52-C ) : -0.3346 B( 51-C , 52-C ) : 1.7877 B( 51-C , 53-C ) : -0.3330 B( 51-C , 54-C ) : 0.1856 B( 52-C , 53-C ) : 1.7354 B( 52-C , 54-C ) : -0.3342 B( 53-C , 54-C ) : 1.7867 B( 53-C , 55-C ) : -0.3343 B( 53-C , 97-C ) : 0.1863 B( 54-C , 55-C ) : 1.7341 B( 54-C , 97-C ) : -0.3344 B( 55-C , 95-C ) : 0.1865 B( 55-C , 96-C ) : -0.3343 B( 55-C , 97-C ) : 1.7859 B( 56-C , 57-C ) : 1.7341 B( 56-C , 58-C ) : -0.3344 B( 56-C , 92-C ) : 1.7857 B( 56-C , 93-C ) : -0.3345 B( 56-C , 94-C ) : 0.1865 B( 57-C , 58-C ) : 1.7846 B( 57-C , 59-C ) : -0.3349 B( 57-C , 60-C ) : 0.1871 B( 57-C , 92-C ) : -0.3344 B( 58-C , 59-C ) : 1.7334 B( 58-C , 60-C ) : -0.3349 B( 58-C , 92-C ) : 0.1866 B( 59-C , 60-C ) : 1.7842 B( 59-C , 61-C ) : -0.3348 B( 59-C , 62-C ) : 0.1872 B( 60-C , 61-C ) : 1.7336 B( 60-C , 62-C ) : -0.3351 B( 61-C , 62-C ) : 1.7839 B( 61-C , 63-C ) : -0.3348 B( 61-C , 64-C ) : 0.1872 B( 62-C , 63-C ) : 1.7337 B( 62-C , 64-C ) : -0.3350 B( 63-C , 64-C ) : 1.7826 B( 63-C , 65-C ) : -0.3356 B( 63-C , 66-C ) : 0.1881 B( 64-C , 65-C ) : 1.7324 B( 64-C , 66-C ) : -0.3358 B( 65-C , 66-C ) : 1.7819 B( 65-C , 67-C ) : -0.3352 B( 65-C , 68-C ) : 0.1878 B( 66-C , 67-C ) : 1.7330 B( 66-C , 68-C ) : -0.3356 B( 67-C , 68-C ) : 1.7817 B( 67-C , 69-C ) : -0.3358 B( 67-C , 70-C ) : 0.1881 B( 68-C , 69-C ) : 1.7325 B( 68-C , 70-C ) : -0.3357 B( 69-C , 70-C ) : 1.7809 B( 69-C , 71-C ) : -0.3359 B( 69-C , 72-C ) : 0.1883 B( 70-C , 71-C ) : 1.7320 B( 70-C , 72-C ) : -0.3357 B( 71-C , 72-C ) : 1.7802 B( 71-C , 73-C ) : -0.3360 B( 71-C , 74-C ) : 0.1883 B( 72-C , 73-C ) : 1.7318 B( 72-C , 74-C ) : -0.3357 B( 73-C , 74-C ) : 1.7816 B( 73-C , 75-C ) : -0.3352 B( 73-C , 76-C ) : 0.1875 B( 74-C , 75-C ) : 1.7330 B( 74-C , 76-C ) : -0.3352 B( 75-C , 76-C ) : 1.7838 B( 75-C , 77-C ) : -0.3346 B( 75-C , 78-C ) : 0.1867 B( 76-C , 77-C ) : 1.7339 B( 76-C , 78-C ) : -0.3346 B( 77-C , 78-C ) : 1.7845 B( 77-C , 79-C ) : -0.3348 B( 77-C , 80-C ) : 0.1866 B( 78-C , 79-C ) : 1.7336 B( 78-C , 80-C ) : -0.3344 B( 79-C , 80-C ) : 1.7859 B( 79-C , 81-C ) : -0.3340 B( 79-C , 82-C ) : 0.1860 B( 80-C , 81-C ) : 1.7345 B( 80-C , 82-C ) : -0.3340 B( 81-C , 82-C ) : 1.7871 B( 81-C , 83-C ) : -0.3339 B( 81-C , 84-C ) : 0.1857 B( 82-C , 83-C ) : 1.7347 B( 82-C , 84-C ) : -0.3339 B( 83-C , 84-C ) : 1.7871 B( 83-C , 85-C ) : -0.3341 B( 83-C , 86-C ) : 0.1859 B( 84-C , 85-C ) : 1.7342 B( 84-C , 86-C ) : -0.3340 B( 85-C , 86-C ) : 1.7868 B( 85-C , 87-C ) : -0.3338 B( 85-C , 88-C ) : 0.1860 B( 86-C , 87-C ) : 1.7341 B( 86-C , 88-C ) : -0.3342 B( 87-C , 88-C ) : 1.7867 B( 87-C , 89-C ) : -0.3337 B( 87-C , 90-C ) : 0.1859 B( 88-C , 89-C ) : 1.7343 B( 88-C , 90-C ) : -0.3342 B( 89-C , 90-C ) : 1.7870 B( 89-C , 91-C ) : -0.3337 B( 90-C , 91-C ) : 1.7347 B( 92-C , 93-C ) : 1.7343 B( 92-C , 94-C ) : -0.3344 B( 93-C , 94-C ) : 1.7856 B( 93-C , 95-C ) : -0.3346 B( 93-C , 96-C ) : 0.1866 B( 94-C , 95-C ) : 1.7339 B( 94-C , 96-C ) : -0.3344 B( 95-C , 96-C ) : 1.7855 B( 95-C , 97-C ) : -0.3344 B( 96-C , 97-C ) : 1.7339 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 33 sec Total time .... 33.194 sec Sum of individual times .... 29.977 sec ( 90.3%) SCF preparation .... 10.681 sec ( 32.2%) Fock matrix formation .... 6.702 sec ( 20.2%) Startup .... 0.663 sec ( 9.9% of F) Split-RI-J .... 2.547 sec ( 38.0% of F) XC integration .... 1.560 sec ( 23.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.118 sec ( 7.6% of XC) Density eval. .... 0.234 sec ( 15.0% of XC) XC-Functional eval. .... 0.059 sec ( 3.8% of XC) XC-Potential eval. .... 0.149 sec ( 9.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.891 sec ( 5.7%) Total Energy calculation .... 0.815 sec ( 2.5%) Population analysis .... 1.587 sec ( 4.8%) Orbital Transformation .... 1.675 sec ( 5.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.648 sec ( 5.0%) SOSCF solution .... 4.978 sec ( 15.0%) Finished LeanSCF after 33.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 129.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C98.gbw Number of atoms ... 98 Number of basis functions ... 1862 Max core memory ... 27000 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 ( 98 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 ( 0.4 sec) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (98 nuclei) ----------------------- MaxCore ... 27000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 97 (294 perturbations) => H(core) and overlap derivative integrals ... done ( 44.2 sec) => Making and storing internal U-coefficients ... done ( 1.3 sec) => RI-J derivative integrals ... done ( 138.9 sec) => RI-J response operators ... done ( 34.3 sec) => XC derivative integrals ... done ( 120.6 sec) => XC response operators ... done ( 70.7 sec) => Completing and storing right hand sides ... done ( 0.5 sec) => Total time for right hand sides = 488.3 sec geometrical perturbations done (488.4 sec) Property integrals calculated in 489.0 sec Maximum memory used throughout the entire PROPINT-calculation: 19812.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.037387196 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.005089450 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3731.011464225408 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... C98.gbw Number of atoms ... 98 Number of basis functions ... 1862 Max core memory ... 27000 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 ( 294 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 294 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (C98.grid_cpscf.tmp) Recalculating density on grid ... (C98.grho_cpscf0.tmp) done Calculating the xc-kernel ... (C98.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1862 Dimension of the CPSCF-problem ... 460992 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 3.0e-06 Number of perturbations ... 294 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.5704e+00 ( 423.9 sec 0/294 done) ITERATION 1: ||err||_max = 4.0114e-01 ( 421.2 sec 0/294 done) ITERATION 2: ||err||_max = 1.4983e-01 ( 416.4 sec 0/294 done) ITERATION 3: ||err||_max = 6.8483e-02 ( 420.8 sec 0/294 done) ITERATION 4: ||err||_max = 3.8534e-02 ( 428.3 sec 0/294 done) ITERATION 5: ||err||_max = 1.9710e-02 ( 422.9 sec 0/294 done) ITERATION 6: ||err||_max = 7.7613e-03 ( 422.6 sec 0/294 done) ITERATION 7: ||err||_max = 4.0345e-03 ( 420.9 sec 0/294 done) ITERATION 8: ||err||_max = 2.7754e-03 ( 425.0 sec 0/294 done) ITERATION 9: ||err||_max = 1.3305e-03 ( 419.9 sec 0/294 done) ITERATION 10: ||err||_max = 5.3820e-04 ( 422.2 sec 0/294 done) ITERATION 11: ||err||_max = 2.7309e-04 ( 420.5 sec 0/294 done) ITERATION 12: ||err||_max = 1.6794e-04 ( 426.7 sec 18/294 done) ITERATION 13: ||err||_max = 8.3721e-05 ( 389.9 sec 98/294 done) ITERATION 14: ||err||_max = 3.3963e-05 ( 280.5 sec 98/294 done) ITERATION 15: ||err||_max = 2.0406e-05 ( 278.8 sec 99/294 done) ITERATION 16: ||err||_max = 8.8888e-06 ( 281.1 sec 123/294 done) ITERATION 17: ||err||_max = 3.4422e-06 ( 242.8 sec 260/294 done) ITERATION 18: ||err||_max = 1.9835e-06 ( 48.5 sec 294/294 done) CP-SCF equations solved in 7021.2 sec Response densities calculated in 0.4 sec Maximum memory used throughout the entire SCFRESP-calculation: 16751.7 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C98.gbw Number of atoms ... 98 Number of basis functions ... 1862 Max core memory ... 27000 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 : -3730.9791664797512567 Eh Basis : AO X Y Z Electronic contribution: 0.000293148 -0.000375853 0.000001428 Nuclear contribution : 0.000000000 0.000000000 -0.000000000 ----------------------------------------- Total Dipole Moment : 0.000293148 -0.000375853 0.000001428 ----------------------------------------- Magnitude (a.u.) : 0.000476658 Magnitude (Debye) : 0.001211569 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000074 0.000071 0.000036 Rotational constants in MHz : 2.211061 2.124837 1.083546 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000391 -0.000273 0.000001 x,y,z [Debye]: -0.000994 -0.000693 0.000004 Dipole moment calculation done in 0.4 sec ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.6 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 12.3 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 24.8 sec) => RI-J Hessian ... done ( 38.3 sec) => XC-Hessian ... done ( 9.6 sec) => Van der Waals-Hessian ... done ( 0.6 sec) => GCP-Hessian ... done ( 0.9 sec) => Explicit contributions done Dipole derivatives ... done ( 1.8 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: -1.07 cm**-1 ***imaginary mode*** 7: -0.40 cm**-1 8: 3.62 cm**-1 9: 3.64 cm**-1 10: 5.10 cm**-1 11: 5.12 cm**-1 12: 6.25 cm**-1 13: 6.27 cm**-1 14: 10.67 cm**-1 15: 10.72 cm**-1 16: 10.95 cm**-1 17: 11.09 cm**-1 18: 17.61 cm**-1 19: 17.69 cm**-1 20: 17.69 cm**-1 21: 17.76 cm**-1 22: 25.85 cm**-1 23: 26.00 cm**-1 24: 26.08 cm**-1 25: 26.35 cm**-1 26: 35.70 cm**-1 27: 35.77 cm**-1 28: 36.08 cm**-1 29: 36.23 cm**-1 30: 46.83 cm**-1 31: 47.03 cm**-1 32: 47.17 cm**-1 33: 48.02 cm**-1 34: 59.54 cm**-1 35: 59.76 cm**-1 36: 60.07 cm**-1 37: 60.44 cm**-1 38: 73.33 cm**-1 39: 73.83 cm**-1 40: 73.92 cm**-1 41: 74.74 cm**-1 42: 84.85 cm**-1 43: 88.82 cm**-1 44: 88.87 cm**-1 45: 89.49 cm**-1 46: 89.62 cm**-1 47: 105.21 cm**-1 48: 105.21 cm**-1 49: 105.87 cm**-1 50: 106.05 cm**-1 51: 119.37 cm**-1 52: 121.78 cm**-1 53: 122.62 cm**-1 54: 122.65 cm**-1 55: 123.40 cm**-1 56: 123.44 cm**-1 57: 140.97 cm**-1 58: 141.03 cm**-1 59: 141.80 cm**-1 60: 141.83 cm**-1 61: 160.15 cm**-1 62: 160.20 cm**-1 63: 160.98 cm**-1 64: 161.04 cm**-1 65: 179.98 cm**-1 66: 180.04 cm**-1 67: 180.80 cm**-1 68: 180.91 cm**-1 69: 190.74 cm**-1 70: 191.17 cm**-1 71: 200.21 cm**-1 72: 200.46 cm**-1 73: 201.18 cm**-1 74: 201.20 cm**-1 75: 220.63 cm**-1 76: 221.33 cm**-1 77: 221.81 cm**-1 78: 221.84 cm**-1 79: 241.64 cm**-1 80: 241.84 cm**-1 81: 242.54 cm**-1 82: 242.62 cm**-1 83: 262.37 cm**-1 84: 262.45 cm**-1 85: 263.20 cm**-1 86: 263.26 cm**-1 87: 269.97 cm**-1 88: 270.08 cm**-1 89: 282.72 cm**-1 90: 282.78 cm**-1 91: 283.53 cm**-1 92: 283.56 cm**-1 93: 302.44 cm**-1 94: 302.49 cm**-1 95: 303.17 cm**-1 96: 303.28 cm**-1 97: 321.01 cm**-1 98: 321.05 cm**-1 99: 321.71 cm**-1 100: 321.77 cm**-1 101: 336.31 cm**-1 102: 336.42 cm**-1 103: 336.94 cm**-1 104: 336.99 cm**-1 105: 351.67 cm**-1 106: 351.75 cm**-1 107: 365.57 cm**-1 108: 365.61 cm**-1 109: 366.52 cm**-1 110: 366.57 cm**-1 111: 378.89 cm**-1 112: 378.93 cm**-1 113: 379.70 cm**-1 114: 379.82 cm**-1 115: 393.43 cm**-1 116: 393.45 cm**-1 117: 394.16 cm**-1 118: 394.31 cm**-1 119: 407.18 cm**-1 120: 407.20 cm**-1 121: 407.96 cm**-1 122: 407.98 cm**-1 123: 419.73 cm**-1 124: 419.86 cm**-1 125: 420.52 cm**-1 126: 420.62 cm**-1 127: 431.04 cm**-1 128: 431.26 cm**-1 129: 431.88 cm**-1 130: 431.99 cm**-1 131: 434.20 cm**-1 132: 434.23 cm**-1 133: 440.86 cm**-1 134: 441.61 cm**-1 135: 442.01 cm**-1 136: 442.05 cm**-1 137: 449.91 cm**-1 138: 450.20 cm**-1 139: 450.84 cm**-1 140: 450.91 cm**-1 141: 457.62 cm**-1 142: 457.69 cm**-1 143: 458.45 cm**-1 144: 458.59 cm**-1 145: 464.06 cm**-1 146: 464.14 cm**-1 147: 465.01 cm**-1 148: 465.07 cm**-1 149: 469.45 cm**-1 150: 469.54 cm**-1 151: 470.50 cm**-1 152: 470.54 cm**-1 153: 473.90 cm**-1 154: 473.94 cm**-1 155: 475.04 cm**-1 156: 475.09 cm**-1 157: 477.48 cm**-1 158: 477.50 cm**-1 159: 478.67 cm**-1 160: 478.90 cm**-1 161: 480.26 cm**-1 162: 480.38 cm**-1 163: 481.69 cm**-1 164: 481.88 cm**-1 165: 482.20 cm**-1 166: 482.96 cm**-1 167: 483.74 cm**-1 168: 484.19 cm**-1 169: 484.55 cm**-1 170: 484.92 cm**-1 171: 485.57 cm**-1 172: 486.04 cm**-1 173: 486.18 cm**-1 174: 486.72 cm**-1 175: 486.94 cm**-1 176: 487.10 cm**-1 177: 487.72 cm**-1 178: 488.21 cm**-1 179: 488.30 cm**-1 180: 489.07 cm**-1 181: 489.49 cm**-1 182: 489.60 cm**-1 183: 490.14 cm**-1 184: 490.36 cm**-1 185: 490.94 cm**-1 186: 491.01 cm**-1 187: 491.39 cm**-1 188: 491.88 cm**-1 189: 492.23 cm**-1 190: 492.45 cm**-1 191: 492.54 cm**-1 192: 493.46 cm**-1 193: 493.76 cm**-1 194: 493.94 cm**-1 195: 494.06 cm**-1 196: 494.14 cm**-1 197: 494.43 cm**-1 198: 496.33 cm**-1 199: 496.60 cm**-1 200: 499.00 cm**-1 201: 499.02 cm**-1 202: 501.13 cm**-1 203: 501.28 cm**-1 204: 501.85 cm**-1 205: 502.13 cm**-1 206: 502.36 cm**-1 207: 516.86 cm**-1 208: 516.88 cm**-1 209: 599.16 cm**-1 210: 599.17 cm**-1 211: 680.86 cm**-1 212: 681.01 cm**-1 213: 761.96 cm**-1 214: 762.00 cm**-1 215: 842.07 cm**-1 216: 842.20 cm**-1 217: 921.24 cm**-1 218: 921.28 cm**-1 219: 999.21 cm**-1 220: 999.23 cm**-1 221: 1075.87 cm**-1 222: 1075.89 cm**-1 223: 1149.76 cm**-1 224: 1151.09 cm**-1 225: 1151.12 cm**-1 226: 1224.74 cm**-1 227: 1224.75 cm**-1 228: 1296.62 cm**-1 229: 1296.67 cm**-1 230: 1366.57 cm**-1 231: 1366.65 cm**-1 232: 1434.36 cm**-1 233: 1434.48 cm**-1 234: 1476.66 cm**-1 235: 1477.08 cm**-1 236: 1499.75 cm**-1 237: 1499.77 cm**-1 238: 1562.13 cm**-1 239: 1562.19 cm**-1 240: 1620.79 cm**-1 241: 1620.89 cm**-1 242: 1674.22 cm**-1 243: 1674.26 cm**-1 244: 1703.44 cm**-1 245: 1704.00 cm**-1 246: 1718.86 cm**-1 247: 1718.95 cm**-1 248: 1746.88 cm**-1 249: 1746.99 cm**-1 250: 1864.32 cm**-1 251: 1864.35 cm**-1 252: 1948.94 cm**-1 253: 1949.06 cm**-1 254: 1971.52 cm**-1 255: 1971.61 cm**-1 256: 1978.65 cm**-1 257: 1978.98 cm**-1 258: 2005.26 cm**-1 259: 2005.31 cm**-1 260: 2042.24 cm**-1 261: 2042.25 cm**-1 262: 2062.89 cm**-1 263: 2062.98 cm**-1 264: 2078.92 cm**-1 265: 2078.94 cm**-1 266: 2113.70 cm**-1 267: 2113.74 cm**-1 268: 2125.64 cm**-1 269: 2125.74 cm**-1 270: 2145.74 cm**-1 271: 2145.76 cm**-1 272: 2172.41 cm**-1 273: 2172.45 cm**-1 274: 2174.42 cm**-1 275: 2174.46 cm**-1 276: 2199.31 cm**-1 277: 2199.36 cm**-1 278: 2206.31 cm**-1 279: 2206.75 cm**-1 280: 2220.04 cm**-1 281: 2220.04 cm**-1 282: 2230.18 cm**-1 283: 2230.29 cm**-1 284: 2236.12 cm**-1 285: 2236.19 cm**-1 286: 2245.00 cm**-1 287: 2245.26 cm**-1 288: 2247.24 cm**-1 289: 2247.27 cm**-1 290: 2252.33 cm**-1 291: 2252.42 cm**-1 292: 2252.84 cm**-1 293: 2252.87 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 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0.000013 -0.000080 -0.000044 -0.000057 237 0.048172 0.071567 -0.078416 0.039271 0.083357 -0.006890 238 0.064483 0.092467 -0.102013 0.052566 0.109119 -0.007582 239 0.000022 0.000037 -0.000040 0.000017 0.000041 -0.000006 240 0.009286 -0.092164 0.094151 0.015530 -0.066560 0.057524 241 0.009058 -0.107967 0.110156 0.016875 -0.078782 0.066194 242 -0.000006 -0.000024 0.000024 -0.000003 -0.000022 0.000009 243 -0.087376 0.048544 -0.061664 -0.088168 -0.005201 -0.092982 244 -0.086575 0.050007 -0.062631 -0.087606 -0.003863 -0.093103 245 0.000001 -0.000003 0.000004 0.000001 -0.000002 0.000003 246 0.103012 0.020912 0.004717 0.112264 0.066709 0.074518 247 0.092546 0.017160 0.005282 0.100443 0.058723 0.067484 248 -0.000010 -0.000007 0.000004 -0.000012 -0.000011 -0.000005 249 -0.044194 -0.104355 0.080117 -0.081479 -0.109857 0.003313 250 -0.035094 -0.079020 0.060471 -0.063014 -0.083896 0.001363 251 0.000013 0.000024 -0.000017 0.000022 0.000027 0.000002 252 -0.033899 0.113112 -0.117145 0.018690 0.089205 -0.069071 253 -0.021691 0.077229 -0.079304 0.013638 0.061256 -0.046042 254 0.000034 -0.000059 0.000069 0.000002 -0.000042 0.000049 255 0.116757 -0.037789 0.102363 0.079655 -0.000336 0.114951 256 0.066324 -0.022879 0.059093 0.044859 -0.001273 0.065741 257 -0.000100 0.000040 -0.000094 -0.000064 0.000007 -0.000101 258 -0.116646 -0.048758 -0.045242 -0.126672 -0.074910 -0.093855 259 -0.058936 -0.023205 -0.023454 -0.063130 -0.036658 -0.047608 260 0.000105 0.000052 0.000036 0.000118 0.000074 0.000083 261 0.027256 0.129982 -0.058304 0.119657 0.128625 0.002447 262 0.012332 0.052644 -0.023018 0.049225 0.052373 0.001985 263 -0.000031 -0.000142 0.000062 -0.000132 -0.000141 -0.000004 264 0.063050 -0.120439 0.117871 -0.062359 -0.107271 0.074586 265 0.020612 -0.042043 0.040117 -0.022197 -0.037478 0.024868 266 -0.000077 0.000140 -0.000140 0.000071 0.000124 -0.000090 267 -0.136488 0.017338 -0.132855 -0.048324 0.008855 -0.129605 268 -0.035289 0.005686 -0.034786 -0.011825 0.003255 -0.033627 269 0.000169 -0.000024 0.000166 0.000058 -0.000013 0.000161 270 0.115887 0.076590 0.088130 0.115979 0.075399 0.108258 271 0.024037 0.014406 0.018355 0.022859 0.014352 0.022336 272 -0.000147 -0.000101 -0.000111 -0.000151 -0.000099 -0.000138 273 -0.001785 -0.143615 0.019465 -0.141499 -0.138433 -0.009262 274 -0.001393 -0.017364 0.001603 -0.017386 -0.016721 -0.002049 275 0.000001 0.000202 -0.000028 0.000199 0.000195 0.000012 276 -0.102913 0.020742 0.018931 0.107933 -0.097108 0.038704 277 0.092365 -0.017033 -0.015927 -0.096715 0.086296 -0.035746 278 -0.000025 -0.000002 -0.000002 0.000027 -0.000020 0.000015 279 0.044003 -0.103808 -0.094142 -0.059702 0.100972 0.052768 280 -0.035009 0.078835 0.071583 0.046603 -0.077845 -0.039354 281 0.000009 -0.000049 -0.000045 -0.000017 0.000038 0.000031 282 0.033778 0.112295 0.116519 -0.007724 -0.051275 -0.104205 283 -0.021768 -0.077098 -0.079534 0.004352 0.036020 0.070677 284 0.000012 0.000062 0.000062 0.000002 -0.000033 -0.000053 285 -0.116244 -0.037075 -0.081842 0.097225 -0.052922 0.106803 286 0.066699 0.022653 0.047929 -0.055633 0.029579 -0.062157 287 -0.000072 -0.000015 -0.000044 0.000062 -0.000038 0.000061 288 0.116039 -0.048837 0.017510 -0.129182 0.113585 -0.053705 289 -0.059404 0.023595 -0.009701 0.065448 -0.057126 0.028184 290 0.000079 -0.000028 0.000016 -0.000085 0.000073 -0.000039 291 -0.026909 0.129133 0.080121 0.100588 -0.122134 -0.055050 292 0.012381 -0.053291 -0.032656 -0.042345 0.051106 0.021928 293 -0.000014 0.000094 0.000061 0.000069 -0.000085 -0.000044 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 8: 3.62 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 9: 3.64 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 10: 5.10 0.000000 0.00 0.000000 (-0.000002 0.000015 0.000013) 11: 5.12 0.000000 0.00 0.000000 (-0.000010 0.000007 0.000018) 12: 6.25 0.000000 0.00 0.000000 ( 0.000134 -0.000200 -0.000000) 13: 6.27 0.000000 0.00 0.000000 (-0.000118 -0.000048 -0.000000) 14: 10.67 0.000000 0.00 0.000000 ( 0.000006 -0.000004 -0.000015) 15: 10.72 0.000000 0.00 0.000000 (-0.000033 -0.000006 0.000022) 16: 10.95 0.000000 0.00 0.000000 (-0.000090 0.000041 0.000001) 17: 11.09 0.000000 0.00 0.000000 ( 0.000010 -0.000064 0.000001) 18: 17.61 0.000000 0.00 0.000000 ( 0.000047 -0.000004 0.000000) 19: 17.69 0.000000 0.00 0.000000 ( 0.000018 0.000004 0.000002) 20: 17.69 0.000000 0.00 0.000000 (-0.000095 -0.000037 0.000001) 21: 17.76 0.000000 0.00 0.000000 (-0.000015 0.000007 0.000002) 22: 25.85 0.000000 0.00 0.000000 ( 0.000033 0.000000 -0.000001) 23: 26.00 0.000000 0.00 0.000000 ( 0.000105 -0.000003 -0.000000) 24: 26.08 0.000000 0.00 0.000000 ( 0.000008 -0.000022 0.000002) 25: 26.35 0.000000 0.00 0.000000 (-0.000015 -0.000000 -0.000001) 26: 35.70 0.000000 0.00 0.000000 (-0.000082 0.000031 0.000000) 27: 35.77 0.000000 0.00 0.000000 (-0.000087 -0.000049 0.000001) 28: 36.08 0.000000 0.00 0.000000 ( 0.000022 0.000019 -0.000001) 29: 36.23 0.000000 0.00 0.000000 ( 0.000019 0.000026 -0.000000) 30: 46.83 0.000000 0.00 0.000000 (-0.000169 0.000000 0.000000) 31: 47.03 0.000000 0.00 0.000000 ( 0.000025 -0.000016 -0.000000) 32: 47.17 0.000000 0.00 0.000000 ( 0.000008 -0.000047 0.000000) 33: 48.02 0.000000 0.00 0.000000 (-0.000044 -0.000029 -0.000019) 34: 59.54 0.000000 0.00 0.000000 ( 0.000084 0.000021 0.000000) 35: 59.76 0.000000 0.00 0.000000 (-0.000013 0.000067 0.000000) 36: 60.07 0.000000 0.00 0.000000 ( 0.000046 0.000027 -0.000000) 37: 60.44 0.000000 0.00 0.000000 (-0.000039 -0.000009 0.000000) 38: 73.33 0.000000 0.00 0.000000 (-0.000086 0.000038 -0.000000) 39: 73.83 0.000000 0.00 0.000000 ( 0.000005 0.000009 -0.000002) 40: 73.92 0.000000 0.00 0.000000 ( 0.000033 -0.000122 0.000000) 41: 74.74 0.000000 0.00 0.000000 ( 0.000022 0.000023 -0.000000) 42: 84.85 0.000000 0.00 0.000000 (-0.000021 0.000003 0.000000) 43: 88.82 0.000000 0.00 0.000000 (-0.000194 0.000155 -0.000000) 44: 88.87 0.000000 0.00 0.000000 (-0.000189 0.000097 0.000000) 45: 89.49 0.000000 0.00 0.000000 ( 0.000065 -0.000011 0.000000) 46: 89.62 0.000000 0.00 0.000000 ( 0.000005 0.000065 -0.000002) 47: 105.21 0.000000 0.00 0.000000 (-0.000044 -0.000488 -0.000000) 48: 105.21 0.000000 0.00 0.000000 (-0.000304 0.000422 -0.000000) 49: 105.87 0.000000 0.00 0.000000 ( 0.000031 0.000033 0.000005) 50: 106.05 0.000000 0.00 0.000000 (-0.000068 -0.000021 -0.000001) 51: 119.37 0.005392 27.25 0.014096 (-0.118546 -0.006516 -0.000000) 52: 121.78 0.005793 29.27 0.014844 (-0.006655 0.121652 -0.000001) 53: 122.62 0.000002 0.01 0.000004 (-0.000994 0.001853 -0.000000) 54: 122.65 0.000001 0.00 0.000002 ( 0.000740 -0.001071 0.000000) 55: 123.40 0.000000 0.00 0.000000 (-0.000442 -0.000222 0.000000) 56: 123.44 0.000000 0.00 0.000000 ( 0.000398 -0.000569 0.000001) 57: 140.97 0.000000 0.00 0.000000 ( 0.000234 -0.000105 0.000000) 58: 141.03 0.000000 0.00 0.000001 (-0.000901 -0.000124 -0.000000) 59: 141.80 0.000000 0.00 0.000000 (-0.000010 -0.000014 0.000001) 60: 141.83 0.000000 0.00 0.000000 ( 0.000030 -0.000055 0.000000) 61: 160.15 0.000000 0.00 0.000000 ( 0.000183 -0.000044 -0.000000) 62: 160.20 0.000000 0.00 0.000000 ( 0.000015 -0.000215 -0.000001) 63: 160.98 0.000000 0.00 0.000000 (-0.000048 0.000016 -0.000000) 64: 161.04 0.000000 0.00 0.000000 ( 0.000037 -0.000007 0.000000) 65: 179.98 0.000000 0.00 0.000000 (-0.000053 0.000091 -0.000001) 66: 180.04 0.000000 0.00 0.000000 ( 0.000074 0.000106 0.000000) 67: 180.80 0.000000 0.00 0.000000 (-0.000080 -0.000023 -0.000000) 68: 180.91 0.000000 0.00 0.000000 ( 0.000004 -0.000046 -0.000001) 69: 190.74 0.000000 0.00 0.000001 ( 0.000504 0.000523 0.000065) 70: 191.17 0.000000 0.00 0.000001 (-0.000543 0.000529 0.000122) 71: 200.21 0.000000 0.00 0.000000 ( 0.000058 0.000057 0.000001) 72: 200.46 0.000000 0.00 0.000000 (-0.000010 0.000045 -0.000000) 73: 201.18 0.000000 0.00 0.000000 (-0.000013 -0.000021 0.000000) 74: 201.20 0.000000 0.00 0.000000 ( 0.000021 0.000010 0.000000) 75: 220.63 0.000000 0.00 0.000000 (-0.000191 0.000024 -0.000001) 76: 221.33 0.000000 0.00 0.000000 ( 0.000066 0.000088 -0.000000) 77: 221.81 0.000000 0.00 0.000000 ( 0.000015 0.000000 -0.000000) 78: 221.84 0.000000 0.00 0.000000 (-0.000053 0.000033 0.000000) 79: 241.64 0.000000 0.00 0.000000 (-0.000180 0.000087 -0.000000) 80: 241.84 0.000000 0.00 0.000000 ( 0.000004 0.000137 0.000000) 81: 242.54 0.000000 0.00 0.000000 (-0.000002 0.000041 -0.000000) 82: 242.62 0.000000 0.00 0.000000 ( 0.000024 0.000050 0.000000) 83: 262.37 0.000000 0.00 0.000000 ( 0.000015 -0.000001 0.000000) 84: 262.45 0.000000 0.00 0.000000 (-0.000123 0.000107 0.000000) 85: 263.20 0.000000 0.00 0.000000 ( 0.000035 -0.000042 -0.000000) 86: 263.26 0.000000 0.00 0.000000 (-0.000015 0.000033 0.000003) 87: 269.97 0.000004 0.02 0.000005 (-0.002013 0.001037 0.000015) 88: 270.08 0.000002 0.01 0.000002 ( 0.000703 0.001295 0.000013) 89: 282.72 0.000000 0.00 0.000000 ( 0.000041 0.000022 0.000000) 90: 282.78 0.000000 0.00 0.000000 (-0.000079 -0.000047 -0.000000) 91: 283.53 0.000000 0.00 0.000000 ( 0.000044 0.000054 -0.000000) 92: 283.56 0.000000 0.00 0.000000 ( 0.000003 -0.000002 -0.000000) 93: 302.44 0.000000 0.00 0.000000 (-0.000038 0.000040 -0.000000) 94: 302.49 0.000000 0.00 0.000000 (-0.000044 -0.000110 -0.000000) 95: 303.17 0.000000 0.00 0.000000 (-0.000016 -0.000003 0.000000) 96: 303.28 0.000000 0.00 0.000000 (-0.000001 0.000026 -0.000000) 97: 321.01 0.000000 0.00 0.000000 ( 0.000060 0.000023 0.000000) 98: 321.05 0.000000 0.00 0.000000 (-0.000078 0.000014 0.000000) 99: 321.71 0.000000 0.00 0.000000 (-0.000033 0.000014 -0.000001) 100: 321.77 0.000000 0.00 0.000000 (-0.000036 0.000040 0.000000) 101: 336.31 0.000000 0.00 0.000000 (-0.000025 -0.000133 0.000000) 102: 336.42 0.000000 0.00 0.000000 ( 0.000131 -0.000008 0.000000) 103: 336.94 0.000000 0.00 0.000000 (-0.000001 -0.000037 -0.000000) 104: 336.99 0.000000 0.00 0.000000 (-0.000070 -0.000012 0.000001) 105: 351.67 0.000000 0.00 0.000000 ( 0.000089 0.000259 0.000013) 106: 351.75 0.000000 0.00 0.000000 ( 0.000425 -0.000179 -0.000015) 107: 365.57 0.000000 0.00 0.000000 (-0.000013 0.000156 0.000000) 108: 365.61 0.000000 0.00 0.000000 ( 0.000184 0.000038 0.000000) 109: 366.52 0.000000 0.00 0.000000 ( 0.000003 0.000011 0.000001) 110: 366.57 0.000000 0.00 0.000000 ( 0.000013 -0.000078 0.000000) 111: 378.89 0.000000 0.00 0.000000 ( 0.000207 -0.000050 -0.000000) 112: 378.93 0.000000 0.00 0.000000 ( 0.000100 -0.000046 0.000000) 113: 379.70 0.000000 0.00 0.000000 ( 0.000032 0.000030 -0.000000) 114: 379.82 0.000000 0.00 0.000000 (-0.000004 0.000061 -0.000000) 115: 393.43 0.000000 0.00 0.000000 (-0.000207 -0.000101 -0.000000) 116: 393.45 0.000000 0.00 0.000000 ( 0.000040 -0.000029 -0.000000) 117: 394.16 0.000000 0.00 0.000000 (-0.000006 0.000108 0.000000) 118: 394.31 0.000000 0.00 0.000000 (-0.000030 -0.000020 -0.000001) 119: 407.18 0.000001 0.01 0.000001 ( 0.000993 0.000194 0.000000) 120: 407.20 0.000001 0.00 0.000001 (-0.000121 0.000767 -0.000000) 121: 407.96 0.000000 0.00 0.000000 (-0.000012 -0.000071 -0.000000) 122: 407.98 0.000000 0.00 0.000000 (-0.000003 0.000011 -0.000002) 123: 419.73 0.000000 0.00 0.000000 ( 0.000158 0.000021 -0.000000) 124: 419.86 0.000000 0.00 0.000000 ( 0.000232 -0.000165 -0.000000) 125: 420.52 0.000000 0.00 0.000000 ( 0.000024 -0.000074 0.000000) 126: 420.62 0.000000 0.00 0.000000 ( 0.000011 0.000002 0.000003) 127: 431.04 0.000001 0.00 0.000000 ( 0.000686 -0.000120 -0.000000) 128: 431.26 0.000003 0.01 0.000002 ( 0.000036 -0.001447 -0.000000) 129: 431.88 0.000000 0.00 0.000000 ( 0.000039 0.000000 -0.000001) 130: 431.99 0.000000 0.00 0.000000 ( 0.000009 0.000004 0.000001) 131: 434.20 0.000000 0.00 0.000000 ( 0.000350 0.000005 -0.000001) 132: 434.23 0.000000 0.00 0.000000 ( 0.000038 0.000274 -0.000003) 133: 440.86 0.000000 0.00 0.000000 (-0.000159 -0.000171 -0.000000) 134: 441.61 0.000000 0.00 0.000000 ( 0.000153 -0.000022 -0.000000) 135: 442.01 0.000000 0.00 0.000000 ( 0.000011 0.000050 -0.000001) 136: 442.05 0.000000 0.00 0.000000 ( 0.000019 0.000003 0.000000) 137: 449.91 0.000000 0.00 0.000000 ( 0.000060 0.000431 0.000000) 138: 450.20 0.000003 0.02 0.000002 ( 0.001472 0.000036 0.000000) 139: 450.84 0.000000 0.00 0.000000 (-0.000009 0.000012 0.000000) 140: 450.91 0.000000 0.00 0.000000 ( 0.000039 -0.000019 0.000001) 141: 457.62 0.000000 0.00 0.000000 ( 0.000026 0.000007 0.000000) 142: 457.69 0.000000 0.00 0.000000 (-0.000355 0.000044 -0.000000) 143: 458.45 0.000000 0.00 0.000000 ( 0.000027 -0.000043 -0.000000) 144: 458.59 0.000000 0.00 0.000000 (-0.000013 -0.000060 -0.000005) 145: 464.06 0.000001 0.01 0.000001 ( 0.000976 -0.000130 -0.000000) 146: 464.14 0.000004 0.02 0.000003 (-0.000098 -0.001734 -0.000000) 147: 465.01 0.000000 0.00 0.000000 ( 0.000059 -0.000038 -0.000001) 148: 465.07 0.000000 0.00 0.000000 (-0.000071 -0.000074 -0.000002) 149: 469.45 0.000001 0.01 0.000001 (-0.000069 -0.000820 0.000001) 150: 469.54 0.000001 0.00 0.000000 ( 0.000653 -0.000123 -0.000000) 151: 470.50 0.000000 0.00 0.000000 ( 0.000059 0.000138 0.000002) 152: 470.54 0.000000 0.00 0.000000 (-0.000068 -0.000015 0.000000) 153: 473.90 0.000000 0.00 0.000000 ( 0.000008 -0.000177 0.000000) 154: 473.94 0.000001 0.00 0.000001 ( 0.000025 0.000751 -0.000000) 155: 475.04 0.000000 0.00 0.000000 (-0.000068 -0.000045 0.000001) 156: 475.09 0.000000 0.00 0.000000 (-0.000022 -0.000128 -0.000001) 157: 477.48 0.000003 0.02 0.000002 (-0.001299 0.000617 -0.000000) 158: 477.50 0.000003 0.02 0.000002 ( 0.001058 0.001047 -0.000000) 159: 478.67 0.000000 0.00 0.000000 (-0.000005 0.000037 -0.000005) 160: 478.90 0.000000 0.00 0.000000 (-0.000100 -0.000011 0.000000) 161: 480.26 0.000003 0.02 0.000002 (-0.000021 0.001439 -0.000000) 162: 480.38 0.000000 0.00 0.000000 ( 0.000092 0.000141 0.000001) 163: 481.69 0.000000 0.00 0.000000 ( 0.000044 0.000010 0.000001) 164: 481.88 0.000000 0.00 0.000000 (-0.000011 0.000045 -0.000002) 165: 482.20 0.000001 0.00 0.000001 ( 0.000779 -0.000073 0.000000) 166: 482.96 0.000006 0.03 0.000004 (-0.001009 -0.001766 -0.000000) 167: 483.74 0.000000 0.00 0.000000 ( 0.000029 0.000007 -0.000001) 168: 484.19 0.000002 0.01 0.000001 ( 0.001145 0.000016 -0.000000) 169: 484.55 0.000002 0.01 0.000001 ( 0.000163 0.001104 -0.000001) 170: 484.92 0.000000 0.00 0.000000 (-0.000202 -0.000034 -0.000001) 171: 485.57 0.000001 0.01 0.000001 ( 0.000305 0.000825 -0.000000) 172: 486.04 0.000045 0.23 0.000029 (-0.005155 -0.001462 0.000001) 173: 486.18 0.000000 0.00 0.000000 (-0.000043 0.000038 0.000000) 174: 486.72 0.000000 0.00 0.000000 (-0.000111 0.000098 -0.000000) 175: 486.94 0.000001 0.00 0.000000 ( 0.000546 0.000265 0.000000) 176: 487.10 0.000001 0.01 0.000001 (-0.000280 0.000805 -0.000001) 177: 487.72 0.000000 0.00 0.000000 ( 0.000001 0.000103 0.000000) 178: 488.21 0.000072 0.37 0.000046 ( 0.000055 0.006807 0.000004) 179: 488.30 0.000008 0.04 0.000005 ( 0.001501 -0.001615 -0.000001) 180: 489.07 0.000000 0.00 0.000000 (-0.000099 -0.000242 -0.000011) 181: 489.49 0.000012 0.06 0.000008 ( 0.002638 -0.000863 -0.000004) 182: 489.60 0.000019 0.10 0.000012 ( 0.000978 -0.003328 0.000001) 183: 490.14 0.000000 0.00 0.000000 (-0.000074 0.000054 0.000000) 184: 490.36 0.000000 0.00 0.000000 ( 0.000043 -0.000136 0.000001) 185: 490.94 0.000007 0.04 0.000004 (-0.002013 0.000664 0.000012) 186: 491.01 0.000163 0.82 0.000104 ( 0.004200 0.009275 0.000012) 187: 491.39 0.000022 0.11 0.000014 ( 0.000565 -0.003704 0.000017) 188: 491.88 0.000000 0.00 0.000000 ( 0.000148 0.000051 0.000000) 189: 492.23 0.000001 0.01 0.000001 ( 0.000728 0.000492 0.000000) 190: 492.45 0.004715 23.83 0.002988 (-0.050456 -0.021028 -0.000007) 191: 492.54 0.001158 5.85 0.000734 (-0.009360 0.025416 0.000020) 192: 493.46 0.026970 136.29 0.017056 ( 0.130559 -0.003179 -0.000002) 193: 493.76 0.005564 28.12 0.003517 (-0.036952 0.046383 -0.000046) 194: 493.94 0.006266 31.67 0.003959 ( 0.025835 0.057370 -0.000051) 195: 494.06 0.000001 0.01 0.000001 ( 0.000139 -0.000842 0.000000) 196: 494.14 0.000035 0.18 0.000022 ( 0.000358 -0.004716 0.000003) 197: 494.43 0.022079 111.58 0.013935 ( 0.000949 -0.118043 -0.000036) 198: 496.33 0.000000 0.00 0.000000 ( 0.000036 0.000133 0.000003) 199: 496.60 0.000000 0.00 0.000000 (-0.000032 -0.000426 -0.000008) 200: 499.00 0.000000 0.00 0.000000 ( 0.000044 0.000013 0.000001) 201: 499.02 0.000000 0.00 0.000000 (-0.000029 -0.000029 0.000001) 202: 501.13 0.000000 0.00 0.000000 ( 0.000104 -0.000045 -0.000007) 203: 501.28 0.000000 0.00 0.000000 (-0.000189 0.000054 0.000016) 204: 501.85 0.000000 0.00 0.000000 (-0.000017 0.000221 0.000003) 205: 502.13 0.000000 0.00 0.000000 ( 0.000032 0.000004 0.000000) 206: 502.36 0.000000 0.00 0.000000 (-0.000027 -0.000085 0.000001) 207: 516.86 0.000000 0.00 0.000000 (-0.000283 0.000097 0.000018) 208: 516.88 0.000000 0.00 0.000000 ( 0.000011 0.000035 -0.000001) 209: 599.16 0.000000 0.00 0.000000 ( 0.000024 -0.000198 -0.000006) 210: 599.17 0.000000 0.00 0.000000 (-0.000131 -0.000018 -0.000013) 211: 680.86 0.000000 0.00 0.000000 (-0.000017 0.000029 0.000008) 212: 681.01 0.000000 0.00 0.000000 ( 0.000013 -0.000018 0.000009) 213: 761.96 0.000000 0.00 0.000000 ( 0.000136 0.000016 0.000004) 214: 762.00 0.000000 0.00 0.000000 ( 0.000026 0.000158 0.000002) 215: 842.07 0.000000 0.00 0.000000 (-0.000017 0.000002 0.000004) 216: 842.20 0.000000 0.00 0.000000 (-0.000029 -0.000022 0.000006) 217: 921.24 0.000000 0.00 0.000000 (-0.000003 -0.000036 -0.000002) 218: 921.28 0.000000 0.00 0.000000 ( 0.000079 0.000006 0.000001) 219: 999.21 0.000000 0.00 0.000000 ( 0.000052 -0.000011 -0.000002) 220: 999.23 0.000000 0.00 0.000000 ( 0.000015 0.000069 -0.000001) 221: 1075.87 0.000000 0.00 0.000000 (-0.000003 0.000076 -0.000002) 222: 1075.89 0.000000 0.00 0.000000 ( 0.000029 0.000001 0.000002) 223: 1149.76 0.000000 0.00 0.000000 ( 0.000256 -0.000018 -0.000000) 224: 1151.09 0.000000 0.00 0.000000 (-0.000004 0.000013 -0.000003) 225: 1151.12 0.000000 0.00 0.000000 ( 0.000084 0.000006 -0.000003) 226: 1224.74 0.000000 0.00 0.000000 ( 0.000080 -0.000078 0.000003) 227: 1224.75 0.000000 0.00 0.000000 (-0.000092 -0.000068 0.000000) 228: 1296.62 0.000000 0.00 0.000000 ( 0.000023 -0.000019 -0.000000) 229: 1296.67 0.000000 0.00 0.000000 (-0.000000 -0.000067 -0.000002) 230: 1366.57 0.000000 0.00 0.000000 (-0.000003 -0.000247 -0.000002) 231: 1366.65 0.000000 0.00 0.000000 (-0.000121 0.000006 -0.000001) 232: 1434.36 0.000000 0.00 0.000000 (-0.000011 0.000085 -0.000001) 233: 1434.48 0.000000 0.00 0.000000 (-0.000089 -0.000006 -0.000000) 234: 1476.66 0.081368 411.20 0.017196 ( 0.046840 -0.122481 -0.000001) 235: 1477.08 0.079638 402.46 0.016825 ( 0.120863 0.047089 -0.000003) 236: 1499.75 0.000001 0.01 0.000000 ( 0.000519 -0.000131 0.000002) 237: 1499.77 0.000001 0.01 0.000000 (-0.000497 -0.000105 -0.000001) 238: 1562.13 0.000000 0.00 0.000000 (-0.000050 -0.000003 0.000001) 239: 1562.19 0.000000 0.00 0.000000 (-0.000018 -0.000057 -0.000001) 240: 1620.79 0.000000 0.00 0.000000 (-0.000000 0.000064 0.000000) 241: 1620.89 0.000000 0.00 0.000000 ( 0.000063 0.000014 0.000002) 242: 1674.22 0.000000 0.00 0.000000 ( 0.000004 -0.000029 0.000001) 243: 1674.26 0.000000 0.00 0.000000 ( 0.000030 -0.000011 -0.000002) 244: 1703.44 0.000000 0.00 0.000000 (-0.000015 -0.000097 -0.000006) 245: 1704.00 0.000000 0.00 0.000000 ( 0.000129 -0.000010 0.000107) 246: 1718.86 0.000000 0.00 0.000000 (-0.000000 0.000002 0.000003) 247: 1718.95 0.000000 0.00 0.000000 ( 0.000010 -0.000006 0.000001) 248: 1746.88 0.000000 0.00 0.000000 (-0.000012 -0.000014 0.000002) 249: 1746.99 0.000000 0.00 0.000000 ( 0.000007 -0.000003 -0.000001) 250: 1864.32 0.000002 0.01 0.000000 (-0.000156 0.000520 0.000011) 251: 1864.35 0.000004 0.02 0.000001 (-0.000817 0.000049 -0.000002) 252: 1948.94 0.000000 0.00 0.000000 ( 0.000013 0.000001 -0.000000) 253: 1949.06 0.000000 0.00 0.000000 (-0.000024 0.000005 -0.000001) 254: 1971.52 0.000000 0.00 0.000000 ( 0.000014 0.000001 0.000002) 255: 1971.61 0.000000 0.00 0.000000 ( 0.000002 0.000006 0.000002) 256: 1978.65 0.000000 0.00 0.000000 (-0.000013 -0.000092 -0.000008) 257: 1978.98 0.000000 0.00 0.000000 ( 0.000123 -0.000036 -0.000009) 258: 2005.26 0.000000 0.00 0.000000 (-0.000004 0.000007 0.000001) 259: 2005.31 0.000000 0.00 0.000000 (-0.000004 0.000014 0.000001) 260: 2042.24 0.000000 0.00 0.000000 (-0.000017 -0.000002 0.000000) 261: 2042.25 0.000000 0.00 0.000000 (-0.000004 -0.000002 -0.000000) 262: 2062.89 0.000000 0.00 0.000000 (-0.000225 0.000118 -0.000007) 263: 2062.98 0.000000 0.00 0.000000 (-0.000063 -0.000229 -0.000001) 264: 2078.92 0.000000 0.00 0.000000 ( 0.000013 -0.000007 0.000002) 265: 2078.94 0.000000 0.00 0.000000 ( 0.000010 0.000011 0.000001) 266: 2113.70 0.000000 0.00 0.000000 (-0.000009 -0.000003 0.000002) 267: 2113.74 0.000000 0.00 0.000000 (-0.000007 -0.000002 0.000001) 268: 2125.64 0.000000 0.00 0.000000 (-0.000022 -0.000034 0.000005) 269: 2125.74 0.000000 0.00 0.000000 ( 0.000009 0.000025 0.000006) 270: 2145.74 0.000000 0.00 0.000000 (-0.000001 -0.000018 -0.000001) 271: 2145.76 0.000000 0.00 0.000000 (-0.000005 0.000016 -0.000001) 272: 2172.41 0.000001 0.00 0.000000 ( 0.000067 -0.000301 0.000000) 273: 2172.45 0.000000 0.00 0.000000 ( 0.000175 0.000104 0.000003) 274: 2174.42 0.000000 0.00 0.000000 (-0.000002 0.000013 -0.000001) 275: 2174.46 0.000000 0.00 0.000000 (-0.000001 0.000012 -0.000001) 276: 2199.31 0.000000 0.00 0.000000 ( 0.000002 0.000010 0.000001) 277: 2199.36 0.000000 0.00 0.000000 ( 0.000002 -0.000019 -0.000000) 278: 2206.31 0.000000 0.00 0.000000 ( 0.000000 0.000012 -0.000000) 279: 2206.75 0.000000 0.00 0.000000 (-0.000010 0.000014 0.000005) 280: 2220.04 0.000000 0.00 0.000000 ( 0.000031 -0.000006 0.000003) 281: 2220.04 0.000000 0.00 0.000000 ( 0.000063 0.000000 -0.000002) 282: 2230.18 0.000001 0.01 0.000000 ( 0.000410 0.000018 -0.000003) 283: 2230.29 0.000001 0.00 0.000000 ( 0.000009 0.000286 -0.000001) 284: 2236.12 0.000000 0.00 0.000000 (-0.000008 -0.000025 -0.000000) 285: 2236.19 0.000000 0.00 0.000000 (-0.000031 0.000007 -0.000000) 286: 2245.00 0.000000 0.00 0.000000 ( 0.000036 0.000023 -0.000004) 287: 2245.26 0.000000 0.00 0.000000 (-0.000014 0.000024 -0.000001) 288: 2247.24 0.000000 0.00 0.000000 ( 0.000010 0.000211 -0.000002) 289: 2247.27 0.000000 0.00 0.000000 ( 0.000222 0.000002 0.000001) 290: 2252.33 0.000000 0.00 0.000000 ( 0.000015 -0.000259 -0.000001) 291: 2252.42 0.000000 0.00 0.000000 ( 0.000167 0.000003 0.000001) 292: 2252.84 0.000000 0.00 0.000000 ( 0.000006 -0.000055 -0.000000) 293: 2252.87 0.000000 0.00 0.000000 (-0.000021 -0.000031 -0.000002) * 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 8 The total number of vibrations considered is 286 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 1177.08 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. 3.62 E(vib) ... 0.59 freq. 3.64 E(vib) ... 0.59 freq. 5.10 E(vib) ... 0.59 freq. 5.12 E(vib) ... 0.59 freq. 6.25 E(vib) ... 0.58 freq. 6.27 E(vib) ... 0.58 freq. 10.67 E(vib) ... 0.58 freq. 10.72 E(vib) ... 0.58 freq. 10.95 E(vib) ... 0.58 freq. 11.09 E(vib) ... 0.58 freq. 17.61 E(vib) ... 0.57 freq. 17.69 E(vib) ... 0.57 freq. 17.69 E(vib) ... 0.57 freq. 17.76 E(vib) ... 0.57 freq. 25.85 E(vib) ... 0.56 freq. 26.00 E(vib) ... 0.56 freq. 26.08 E(vib) ... 0.56 freq. 26.35 E(vib) ... 0.56 freq. 35.70 E(vib) ... 0.54 freq. 35.77 E(vib) ... 0.54 freq. 36.08 E(vib) ... 0.54 freq. 36.23 E(vib) ... 0.54 freq. 46.83 E(vib) ... 0.53 freq. 47.03 E(vib) ... 0.53 freq. 47.17 E(vib) ... 0.53 freq. 48.02 E(vib) ... 0.53 freq. 59.54 E(vib) ... 0.51 freq. 59.76 E(vib) ... 0.51 freq. 60.07 E(vib) ... 0.51 freq. 60.44 E(vib) ... 0.51 freq. 73.33 E(vib) ... 0.49 freq. 73.83 E(vib) ... 0.49 freq. 73.92 E(vib) ... 0.49 freq. 74.74 E(vib) ... 0.49 freq. 84.85 E(vib) ... 0.48 freq. 88.82 E(vib) ... 0.47 freq. 88.87 E(vib) ... 0.47 freq. 89.49 E(vib) ... 0.47 freq. 89.62 E(vib) ... 0.47 freq. 105.21 E(vib) ... 0.45 freq. 105.21 E(vib) ... 0.45 freq. 105.87 E(vib) ... 0.45 freq. 106.05 E(vib) ... 0.45 freq. 119.37 E(vib) ... 0.44 freq. 121.78 E(vib) ... 0.44 freq. 122.62 E(vib) ... 0.43 freq. 122.65 E(vib) ... 0.43 freq. 123.40 E(vib) ... 0.43 freq. 123.44 E(vib) ... 0.43 freq. 140.97 E(vib) ... 0.41 freq. 141.03 E(vib) ... 0.41 freq. 141.80 E(vib) ... 0.41 freq. 141.83 E(vib) ... 0.41 freq. 160.15 E(vib) ... 0.39 freq. 160.20 E(vib) ... 0.39 freq. 160.98 E(vib) ... 0.39 freq. 161.04 E(vib) ... 0.39 freq. 179.98 E(vib) ... 0.37 freq. 180.04 E(vib) ... 0.37 freq. 180.80 E(vib) ... 0.37 freq. 180.91 E(vib) ... 0.37 freq. 190.74 E(vib) ... 0.36 freq. 191.17 E(vib) ... 0.36 freq. 200.21 E(vib) ... 0.35 freq. 200.46 E(vib) ... 0.35 freq. 201.18 E(vib) ... 0.35 freq. 201.20 E(vib) ... 0.35 freq. 220.63 E(vib) ... 0.33 freq. 221.33 E(vib) ... 0.33 freq. 221.81 E(vib) ... 0.33 freq. 221.84 E(vib) ... 0.33 freq. 241.64 E(vib) ... 0.31 freq. 241.84 E(vib) ... 0.31 freq. 242.54 E(vib) ... 0.31 freq. 242.62 E(vib) ... 0.31 freq. 262.37 E(vib) ... 0.29 freq. 262.45 E(vib) ... 0.29 freq. 263.20 E(vib) ... 0.29 freq. 263.26 E(vib) ... 0.29 freq. 269.97 E(vib) ... 0.29 freq. 270.08 E(vib) ... 0.29 freq. 282.72 E(vib) ... 0.28 freq. 282.78 E(vib) ... 0.28 freq. 283.53 E(vib) ... 0.28 freq. 283.56 E(vib) ... 0.28 freq. 302.44 E(vib) ... 0.26 freq. 302.49 E(vib) ... 0.26 freq. 303.17 E(vib) ... 0.26 freq. 303.28 E(vib) ... 0.26 freq. 321.01 E(vib) ... 0.25 freq. 321.05 E(vib) ... 0.25 freq. 321.71 E(vib) ... 0.25 freq. 321.77 E(vib) ... 0.25 freq. 336.31 E(vib) ... 0.24 freq. 336.42 E(vib) ... 0.24 freq. 336.94 E(vib) ... 0.24 freq. 336.99 E(vib) ... 0.24 freq. 351.67 E(vib) ... 0.23 freq. 351.75 E(vib) ... 0.23 freq. 365.57 E(vib) ... 0.22 freq. 365.61 E(vib) ... 0.22 freq. 366.52 E(vib) ... 0.22 freq. 366.57 E(vib) ... 0.22 freq. 378.89 E(vib) ... 0.21 freq. 378.93 E(vib) ... 0.21 freq. 379.70 E(vib) ... 0.21 freq. 379.82 E(vib) ... 0.21 freq. 393.43 E(vib) ... 0.20 freq. 393.45 E(vib) ... 0.20 freq. 394.16 E(vib) ... 0.20 freq. 394.31 E(vib) ... 0.20 freq. 407.18 E(vib) ... 0.19 freq. 407.20 E(vib) ... 0.19 freq. 407.96 E(vib) ... 0.19 freq. 407.98 E(vib) ... 0.19 freq. 419.73 E(vib) ... 0.18 freq. 419.86 E(vib) ... 0.18 freq. 420.52 E(vib) ... 0.18 freq. 420.62 E(vib) ... 0.18 freq. 431.04 E(vib) ... 0.18 freq. 431.26 E(vib) ... 0.18 freq. 431.88 E(vib) ... 0.18 freq. 431.99 E(vib) ... 0.18 freq. 434.20 E(vib) ... 0.17 freq. 434.23 E(vib) ... 0.17 freq. 440.86 E(vib) ... 0.17 freq. 441.61 E(vib) ... 0.17 freq. 442.01 E(vib) ... 0.17 freq. 442.05 E(vib) ... 0.17 freq. 449.91 E(vib) ... 0.17 freq. 450.20 E(vib) ... 0.17 freq. 450.84 E(vib) ... 0.17 freq. 450.91 E(vib) ... 0.17 freq. 457.62 E(vib) ... 0.16 freq. 457.69 E(vib) ... 0.16 freq. 458.45 E(vib) ... 0.16 freq. 458.59 E(vib) ... 0.16 freq. 464.06 E(vib) ... 0.16 freq. 464.14 E(vib) ... 0.16 freq. 465.01 E(vib) ... 0.16 freq. 465.07 E(vib) ... 0.16 freq. 469.45 E(vib) ... 0.16 freq. 469.54 E(vib) ... 0.16 freq. 470.50 E(vib) ... 0.15 freq. 470.54 E(vib) ... 0.15 freq. 473.90 E(vib) ... 0.15 freq. 473.94 E(vib) ... 0.15 freq. 475.04 E(vib) ... 0.15 freq. 475.09 E(vib) ... 0.15 freq. 477.48 E(vib) ... 0.15 freq. 477.50 E(vib) ... 0.15 freq. 478.67 E(vib) ... 0.15 freq. 478.90 E(vib) ... 0.15 freq. 480.26 E(vib) ... 0.15 freq. 480.38 E(vib) ... 0.15 freq. 481.69 E(vib) ... 0.15 freq. 481.88 E(vib) ... 0.15 freq. 482.20 E(vib) ... 0.15 freq. 482.96 E(vib) ... 0.15 freq. 483.74 E(vib) ... 0.15 freq. 484.19 E(vib) ... 0.15 freq. 484.55 E(vib) ... 0.15 freq. 484.92 E(vib) ... 0.15 freq. 485.57 E(vib) ... 0.15 freq. 486.04 E(vib) ... 0.15 freq. 486.18 E(vib) ... 0.15 freq. 486.72 E(vib) ... 0.15 freq. 486.94 E(vib) ... 0.15 freq. 487.10 E(vib) ... 0.15 freq. 487.72 E(vib) ... 0.15 freq. 488.21 E(vib) ... 0.15 freq. 488.30 E(vib) ... 0.15 freq. 489.07 E(vib) ... 0.15 freq. 489.49 E(vib) ... 0.15 freq. 489.60 E(vib) ... 0.15 freq. 490.14 E(vib) ... 0.15 freq. 490.36 E(vib) ... 0.15 freq. 490.94 E(vib) ... 0.14 freq. 491.01 E(vib) ... 0.14 freq. 491.39 E(vib) ... 0.14 freq. 491.88 E(vib) ... 0.14 freq. 492.23 E(vib) ... 0.14 freq. 492.45 E(vib) ... 0.14 freq. 492.54 E(vib) ... 0.14 freq. 493.46 E(vib) ... 0.14 freq. 493.76 E(vib) ... 0.14 freq. 493.94 E(vib) ... 0.14 freq. 494.06 E(vib) ... 0.14 freq. 494.14 E(vib) ... 0.14 freq. 494.43 E(vib) ... 0.14 freq. 496.33 E(vib) ... 0.14 freq. 496.60 E(vib) ... 0.14 freq. 499.00 E(vib) ... 0.14 freq. 499.02 E(vib) ... 0.14 freq. 501.13 E(vib) ... 0.14 freq. 501.28 E(vib) ... 0.14 freq. 501.85 E(vib) ... 0.14 freq. 502.13 E(vib) ... 0.14 freq. 502.36 E(vib) ... 0.14 freq. 516.86 E(vib) ... 0.13 freq. 516.88 E(vib) ... 0.13 freq. 599.16 E(vib) ... 0.10 freq. 599.17 E(vib) ... 0.10 freq. 680.86 E(vib) ... 0.08 freq. 681.01 E(vib) ... 0.08 freq. 761.96 E(vib) ... 0.06 freq. 762.00 E(vib) ... 0.06 freq. 842.07 E(vib) ... 0.04 freq. 842.20 E(vib) ... 0.04 freq. 921.24 E(vib) ... 0.03 freq. 921.28 E(vib) ... 0.03 freq. 999.21 E(vib) ... 0.02 freq. 999.23 E(vib) ... 0.02 freq. 1075.87 E(vib) ... 0.02 freq. 1075.89 E(vib) ... 0.02 freq. 1149.76 E(vib) ... 0.01 freq. 1151.09 E(vib) ... 0.01 freq. 1151.12 E(vib) ... 0.01 freq. 1224.74 E(vib) ... 0.01 freq. 1224.75 E(vib) ... 0.01 freq. 1296.62 E(vib) ... 0.01 freq. 1296.67 E(vib) ... 0.01 freq. 1366.57 E(vib) ... 0.01 freq. 1366.65 E(vib) ... 0.01 freq. 1434.36 E(vib) ... 0.00 freq. 1434.48 E(vib) ... 0.00 freq. 1476.66 E(vib) ... 0.00 freq. 1477.08 E(vib) ... 0.00 freq. 1499.75 E(vib) ... 0.00 freq. 1499.77 E(vib) ... 0.00 freq. 1562.13 E(vib) ... 0.00 freq. 1562.19 E(vib) ... 0.00 freq. 1620.79 E(vib) ... 0.00 freq. 1620.89 E(vib) ... 0.00 freq. 1674.22 E(vib) ... 0.00 freq. 1674.26 E(vib) ... 0.00 freq. 1703.44 E(vib) ... 0.00 freq. 1704.00 E(vib) ... 0.00 freq. 1718.86 E(vib) ... 0.00 freq. 1718.95 E(vib) ... 0.00 freq. 1746.88 E(vib) ... 0.00 freq. 1746.99 E(vib) ... 0.00 freq. 1864.32 E(vib) ... 0.00 freq. 1864.35 E(vib) ... 0.00 freq. 1948.94 E(vib) ... 0.00 freq. 1949.06 E(vib) ... 0.00 freq. 1971.52 E(vib) ... 0.00 freq. 1971.61 E(vib) ... 0.00 freq. 1978.65 E(vib) ... 0.00 freq. 1978.98 E(vib) ... 0.00 freq. 2005.26 E(vib) ... 0.00 freq. 2005.31 E(vib) ... 0.00 freq. 2042.24 E(vib) ... 0.00 freq. 2042.25 E(vib) ... 0.00 freq. 2062.89 E(vib) ... 0.00 freq. 2062.98 E(vib) ... 0.00 freq. 2078.92 E(vib) ... 0.00 freq. 2078.94 E(vib) ... 0.00 freq. 2113.70 E(vib) ... 0.00 freq. 2113.74 E(vib) ... 0.00 freq. 2125.64 E(vib) ... 0.00 freq. 2125.74 E(vib) ... 0.00 freq. 2145.74 E(vib) ... 0.00 freq. 2145.76 E(vib) ... 0.00 freq. 2172.41 E(vib) ... 0.00 freq. 2172.45 E(vib) ... 0.00 freq. 2174.42 E(vib) ... 0.00 freq. 2174.46 E(vib) ... 0.00 freq. 2199.31 E(vib) ... 0.00 freq. 2199.36 E(vib) ... 0.00 freq. 2206.31 E(vib) ... 0.00 freq. 2206.75 E(vib) ... 0.00 freq. 2220.04 E(vib) ... 0.00 freq. 2220.04 E(vib) ... 0.00 freq. 2230.18 E(vib) ... 0.00 freq. 2230.29 E(vib) ... 0.00 freq. 2236.12 E(vib) ... 0.00 freq. 2236.19 E(vib) ... 0.00 freq. 2245.00 E(vib) ... 0.00 freq. 2245.26 E(vib) ... 0.00 freq. 2247.24 E(vib) ... 0.00 freq. 2247.27 E(vib) ... 0.00 freq. 2252.33 E(vib) ... 0.00 freq. 2252.42 E(vib) ... 0.00 freq. 2252.84 E(vib) ... 0.00 freq. 2252.87 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 ... -3731.01146423 Eh Zero point energy ... 0.47244418 Eh 296.46 kcal/mol Thermal vibrational correction ... 0.09299890 Eh 58.36 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 -3730.44318861 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.09583144 Eh 60.14 kcal/mol Non-thermal (ZPE) correction 0.47244418 Eh 296.46 kcal/mol ----------------------------------------------------------------------- Total correction 0.56827562 Eh 356.60 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -3730.44318861 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -3730.44224440 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: 0.000074 0.000071 0.000036 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 ... 0.17534931 Eh 110.03 kcal/mol Rotational entropy ... 0.02334182 Eh 14.65 kcal/mol Translational entropy ... 0.02236323 Eh 14.03 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.22105436 Eh 138.71 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)= 0.02334182 Eh 14.65 kcal/mol| | sn= 2 | S(rot)= 0.02268736 Eh 14.24 kcal/mol| | sn= 3 | S(rot)= 0.02230453 Eh 14.00 kcal/mol| | sn= 4 | S(rot)= 0.02203291 Eh 13.83 kcal/mol| | sn= 5 | S(rot)= 0.02182222 Eh 13.69 kcal/mol| | sn= 6 | S(rot)= 0.02165008 Eh 13.59 kcal/mol| | sn= 7 | S(rot)= 0.02150453 Eh 13.49 kcal/mol| | sn= 8 | S(rot)= 0.02137845 Eh 13.42 kcal/mol| | sn= 9 | S(rot)= 0.02126724 Eh 13.35 kcal/mol| | sn=10 | S(rot)= 0.02116776 Eh 13.28 kcal/mol| | sn=11 | S(rot)= 0.02107777 Eh 13.23 kcal/mol| | sn=12 | S(rot)= 0.02099562 Eh 13.17 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01498291 Eh 9.40 kcal/mol| | Cinfv | S(rot)= 0.01563736 Eh 9.81 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -3730.44224440 Eh Total entropy correction ... -0.22105436 Eh -138.71 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -3730.66329876 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.34816546 Eh 218.48 kcal/mol Maximum memory used throughout the entire PROP-calculation: 297.5 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 C98.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 ... 7725.053 sec (= 128.751 min) Startup calculation ... 18.871 sec (= 0.315 min) 0.2 % SCF iterations ... 56.791 sec (= 0.947 min) 0.7 % Property integrals ... 505.023 sec (= 8.417 min) 6.5 % SCF Response ... 7037.367 sec (= 117.289 min) 91.1 % Property calculations ... 107.001 sec (= 1.783 min) 1.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 8 minutes 59 seconds 118 msec ORCA terminated with exit code 0.