Job execution start: Wed 24 Dec 15:01:51 GMT 2025 PBS Job ID is: 1300522.pbs-7 with array index -1 PBS Job name is: BAFHUQ-raman The output file name is: /rds/general/user/rzepa/home/MOTY/BAFHUQ-raman.out Original temporary directory is: /var/tmp/pbs.1300522.pbs-7 Temporary directory is: /dev/shm/1300522-BAFHUQ-raman Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1300522-BAFHUQ-raman-J0tw ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 6.5G 857G 1% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.1P 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 65M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 65M 504G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda5 863G 6.5G 857G 1% /var /dev/sda4 10G 104M 9.9G 2% /tmp /dev/sda2 1014M 246M 769M 25% /boot /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.1P 93% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125363 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 964689920 open files (-n) 16384 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 4125363 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited Using AVX2 ORCA path: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin Which ORCA: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca NBOEXE: /sw-eb/software/NBO/7.0.10-gfbf-2023b/bin/nbo7.i8.exe PBS_O_PATH: /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/1.85121500 File not found: /rds/general/user/rzepa/home/MOTY/1.85121500 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00895200 File not found: /rds/general/user/rzepa/home/MOTY/-0.00895200 Checking file: /rds/general/user/rzepa/home/MOTY/-0.16509000 File not found: /rds/general/user/rzepa/home/MOTY/-0.16509000 Checking file: /rds/general/user/rzepa/home/MOTY/3.28142500 File not found: /rds/general/user/rzepa/home/MOTY/3.28142500 Checking file: /rds/general/user/rzepa/home/MOTY/-2.18900600 File not found: /rds/general/user/rzepa/home/MOTY/-2.18900600 Checking file: /rds/general/user/rzepa/home/MOTY/-1.30171800 File not found: /rds/general/user/rzepa/home/MOTY/-1.30171800 Checking file: /rds/general/user/rzepa/home/MOTY/3.84455000 File not found: /rds/general/user/rzepa/home/MOTY/3.84455000 Checking file: /rds/general/user/rzepa/home/MOTY/-0.31854900 File not found: /rds/general/user/rzepa/home/MOTY/-0.31854900 Checking file: /rds/general/user/rzepa/home/MOTY/0.73461900 File not found: /rds/general/user/rzepa/home/MOTY/0.73461900 Checking file: /rds/general/user/rzepa/home/MOTY/3.89348500 File not found: /rds/general/user/rzepa/home/MOTY/3.89348500 Checking file: /rds/general/user/rzepa/home/MOTY/-1.61072500 File not found: /rds/general/user/rzepa/home/MOTY/-1.61072500 Checking file: /rds/general/user/rzepa/home/MOTY/1.28485300 File not found: /rds/general/user/rzepa/home/MOTY/1.28485300 Checking file: /rds/general/user/rzepa/home/MOTY/3.24967100 File not found: /rds/general/user/rzepa/home/MOTY/3.24967100 Checking file: /rds/general/user/rzepa/home/MOTY/2.34360200 File not found: /rds/general/user/rzepa/home/MOTY/2.34360200 Checking file: /rds/general/user/rzepa/home/MOTY/-0.23784900 File not found: /rds/general/user/rzepa/home/MOTY/-0.23784900 Checking file: /rds/general/user/rzepa/home/MOTY/3.62408100 File not found: 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/rds/general/user/rzepa/home/MOTY/0.28295600 Checking file: /rds/general/user/rzepa/home/MOTY/3.87337300 File not found: /rds/general/user/rzepa/home/MOTY/3.87337300 Checking file: /rds/general/user/rzepa/home/MOTY/-4.25251000 File not found: /rds/general/user/rzepa/home/MOTY/-4.25251000 Checking file: /rds/general/user/rzepa/home/MOTY/2.29409300 File not found: /rds/general/user/rzepa/home/MOTY/2.29409300 Checking file: /rds/general/user/rzepa/home/MOTY/4.12994600 File not found: /rds/general/user/rzepa/home/MOTY/4.12994600 Checking file: /rds/general/user/rzepa/home/MOTY/-3.16285600 File not found: /rds/general/user/rzepa/home/MOTY/-3.16285600 Checking file: /rds/general/user/rzepa/home/MOTY/3.13036600 File not found: /rds/general/user/rzepa/home/MOTY/3.13036600 Checking file: /rds/general/user/rzepa/home/MOTY/4.32149100 File not found: /rds/general/user/rzepa/home/MOTY/4.32149100 Checking file: /rds/general/user/rzepa/home/MOTY/-3.33569400 File not found: 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2.99891700 H -4.73439600 1.53475900 4.04140500 H -6.16056100 0.75249900 3.34823400 C -2.78741800 -3.47282100 -1.20033700 H -1.71324500 -3.66588300 -1.06264500 C -2.97945700 -2.71079300 -2.51630800 H -4.04513600 -2.54523400 -2.70868800 H -2.48651100 -1.73368200 -2.50039400 H -2.56821900 -3.29458600 -3.34870600 C -3.53573500 -4.80492600 -1.24783900 H -3.20644500 -5.37987400 -2.12239300 H -3.35991800 -5.42400000 -0.36313200 H -4.61450200 -4.64253100 -1.35072600 C -3.45018800 -3.51009200 1.68652900 H -4.15638500 -4.30402800 1.40764400 C -4.01151200 -2.75711400 2.89287800 H -4.98102300 -2.30151100 2.66921700 H -4.14062900 -3.44240500 3.73922900 H -3.32153700 -1.96350000 3.20518100 C -2.09388700 -4.13926100 2.02137000 H -1.37248900 -3.36301400 2.30243900 H -2.19598900 -4.82811900 2.86818900 H -1.67389800 -4.70235100 1.18111900 * 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 15:02:17 2025 * Host name: cx3-2-14 * Process ID: 3651483 * Working dir.: /var/tmp/pbs.1300522.pbs-7 *********************************** NOTE: MaxCore=7000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement Your calculation utilizes the geometrical counterpoise correction gCP Please cite in your paper: H.Kruse, S. Grimme J.Chem.Phys., 136, (2012), 154101 Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-mTZVPP Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes J. Chem. Phys. 154, 064103 (2021). DOI: 10.1063/5.0040021 ----- AuxJ basis set information ----- Your calculation utilizes the basis: def2-mTZVPP/J Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes J. Chem. Phys. 154, 000000 (2021). DOI: 10.1063/5.0040021 ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: SCAN, rSCAN, or r2SCAN functional requested. ===> : libXC variant has now been activated. WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad ================================================================================ INPUT FILE ================================================================================ NAME = BAFHUQ-raman.inp | 1> # avogadro generated ORCA file | 2> # C18H18 | Geometry Optimization | revPBE/def2-TZVP | 3> # | 4> ! r2SCAN-3c def2-mTZVPP numfreq extremeSCF | 5> | 6> %maxcore 7000 | 7> | 8> %pal | 9> nprocs 128 | 10> end | 11> | 12> %ELPROP | 13> POLAR 1 | 14> END | 15> | 16> * xyz 0 1 | 17> Sc 1.85121500 -0.00895200 -0.16509000 | 18> P 3.28142500 -2.18900600 -1.30171800 | 19> N 3.84455000 -0.31854900 0.73461900 | 20> C 3.89348500 -1.61072500 1.28485300 | 21> P 3.24967100 2.34360200 -0.23784900 | 22> C 3.62408100 -2.70381900 0.43064400 | 23> C 3.62765500 -4.00180500 0.94137100 | 24> H 3.44796200 -4.84901900 0.28295600 | 25> C 3.87337300 -4.25251000 2.29409300 | 26> C 4.12994600 -3.16285600 3.13036600 | 27> H 4.32149100 -3.33569400 4.18755300 | 28> C 4.14185100 -1.86330900 2.63964600 | 29> H 4.34429500 -1.02407800 3.30017900 | 30> C 3.83427200 -5.65617300 2.83584500 | 31> H 2.82536300 -5.92190800 3.17638000 | 32> H 4.50823900 -5.77267300 3.69000700 | 33> H 4.12343400 -6.38549400 2.07269200 | 34> C 4.98446700 0.45514900 0.71877900 | 35> C 4.92225200 1.78016900 0.20196800 | 36> C 6.07685800 2.55500900 0.09313300 | 37> H 6.00606700 3.55965500 -0.32077600 | 38> C 7.33049200 2.08351800 0.47924800 | 39> C 7.38746600 0.78522300 0.99819300 | 40> H 8.34936900 0.37899500 1.30799000 | 41> C 6.26022000 -0.01031900 1.12000200 | 42> H 6.35796700 -1.01609700 1.51694600 | 43> C 8.57084100 2.92400300 0.33816000 | 44> H 9.07426600 3.06389800 1.30225600 | 45> H 8.33190200 3.91522500 -0.05864000 | 46> H 9.29729300 2.46094800 -0.34084800 | 47> C 2.71350400 -3.76942100 -2.13840800 | 48> H 3.46517500 -4.54648600 -1.93842200 | 49> C 1.36027100 -4.24029300 -1.59493000 | 50> H 0.57008500 -3.54270300 -1.88656700 | 51> H 1.34928100 -4.32723100 -0.50527900 | 52> H 1.11255300 -5.22089600 -2.01985000 | 53> C 2.61534000 -3.56195500 -3.65371300 | 54> H 2.19901600 -4.45899500 -4.12760400 | 55> H 3.58748000 -3.36653700 -4.11195400 | 56> H 1.95371600 -2.71956500 -3.88924400 | 57> C 5.05065500 -1.91980800 -1.90734900 | 58> H 5.48091700 -1.34273100 -1.07847100 | 59> C 5.86498600 -3.20294100 -2.05574400 | 60> H 5.81650300 -3.81535300 -1.14865200 | 61> H 6.91813800 -2.95349300 -2.23344300 | 62> H 5.52679400 -3.80998900 -2.90293200 | 63> C 5.11214200 -1.03124000 -3.15054400 | 64> H 4.53659000 -0.11360400 -2.99995100 | 65> H 4.72433300 -1.53117100 -4.04397800 | 66> H 6.15199300 -0.74851200 -3.35435400 | 67> C 2.78860700 3.47106100 1.20636600 | 68> H 1.71422700 3.66469500 1.07103700 | 69> C 2.98287900 2.70743100 2.52107600 | 70> H 4.04879700 2.54020000 2.71067200 | 71> H 2.48851700 1.73102200 2.50537300 | 72> H 2.57448800 3.29091300 3.35508700 | 73> C 3.53760500 4.80277900 1.25377800 | 74> H 3.21082600 5.37678200 2.12989000 | 75> H 3.35983700 5.42303800 0.37028400 | 76> H 4.61655600 4.63973400 1.35366400 | 77> C 3.44445200 3.51111500 -1.68205700 | 78> H 4.15099400 4.30509600 -1.40418500 | 79> C 4.00327700 2.75937000 -2.89034600 | 80> H 4.97353500 2.30408300 -2.66931300 | 81> H 4.13006500 3.44537000 -3.73647700 | 82> H 3.31295900 1.96564200 -3.20157500 | 83> C 2.08719400 4.14011500 -2.01328600 | 84> H 1.36566800 3.36397600 -2.29428100 | 85> H 2.18734300 4.83040800 -2.85917400 | 86> H 1.66850700 4.70165600 -1.17134100 | 87> C 0.07871800 0.87585700 1.15619300 | 88> H 0.15841400 1.52612000 2.01563000 | 89> C 0.19240900 -0.56377000 1.33304500 | 90> H 0.34133200 -0.98254600 2.32066100 | 91> C -0.02330300 -1.43814600 0.19225100 | 92> H 0.00650200 -2.50930800 0.32949100 | 93> C -0.07928200 -0.87683000 -1.15051300 | 94> H -0.15852800 -1.52709200 -2.00997700 | 95> C -0.19219700 0.56279600 -1.32748700 | 96> H -0.34197100 0.98155000 -2.31498500 | 97> C 0.02299300 1.43716700 -0.18660500 | 98> H -0.00669000 2.50832500 -0.32382400 | 99> Sc -1.85143800 0.00807900 0.17038100 |100> P -3.28313600 2.18959500 1.30279400 |101> N -3.84256600 0.31795300 -0.73358900 |102> C -3.88890600 1.60967100 -1.28502100 |103> P -3.25141500 -2.34389900 0.24181400 |104> C -3.62058200 2.70321100 -0.43098100 |105> C -3.62105000 4.00071600 -0.94288600 |106> H -3.44215700 4.84831000 -0.28474100 |107> C -3.86254500 4.25052800 -2.29656100 |108> C -4.11819200 3.16047600 -3.13256900 |109> H -4.30647600 3.33259500 -4.19045600 |110> C -4.13318900 1.86137400 -2.64071200 |111> H -4.33476000 1.02180800 -3.30108700 |112> C -3.81995700 5.65368100 -2.83937500 |113> H -2.80901500 5.91887100 -3.17425900 |114> H -4.48893100 5.76954100 -3.69752600 |115> H -4.11335700 6.38378400 -2.07857700 |116> C -4.98281200 -0.45523700 -0.72052700 |117> C -4.92255900 -1.77994000 -0.20271500 |118> C -6.07769000 -2.55441500 -0.09703200 |119> H -6.00841100 -3.55885600 0.31762200 |120> C -7.32997200 -2.08281200 -0.48734500 |121> C -7.38503700 -0.78469800 -1.00696600 |122> H -8.34588300 -0.37837200 -1.31990000 |123> C -6.25722200 0.01049300 -1.12566200 |124> H -6.35343700 1.01616600 -1.52326400 |125> C -8.57080900 -2.92326800 -0.35055100 |126> H -9.06855100 -3.06661400 -1.31710200 |127> H -8.33376900 -3.91306900 0.05089700 |128> H -9.30137100 -2.45823700 0.32264700 |129> C -2.71661700 3.77034900 2.13978900 |130> H -3.46693900 4.54784100 1.93643100 |131> C -1.36110500 4.23943100 1.60049300 |132> H -0.57269800 3.54105600 1.89504900 |133> H -1.34643400 4.32579900 0.51084400 |134> H -1.11366100 5.21996800 2.02572100 |135> C -2.62382400 3.56431800 3.65562100 |136> H -2.20867800 4.46159800 4.13008900 |137> H -3.59767500 3.36986300 4.11060400 |138> H -1.96350800 2.72178500 3.89431100 |139> C -5.05429700 1.92201100 1.90352600 |140> H -5.48245600 1.34449900 1.07386200 |141> C -5.86827600 3.20578400 2.04828800 |142> H -5.81647600 3.81726800 1.14075800 |143> H -6.92214700 2.95715700 2.22284700 |144> H -5.53242300 3.81344100 2.89597700 |145> C -5.11995200 1.03443600 3.14721600 |146> H -4.54453100 0.11633400 2.99891700 |147> H -4.73439600 1.53475900 4.04140500 |148> H -6.16056100 0.75249900 3.34823400 |149> C -2.78741800 -3.47282100 -1.20033700 |150> H -1.71324500 -3.66588300 -1.06264500 |151> C -2.97945700 -2.71079300 -2.51630800 |152> H -4.04513600 -2.54523400 -2.70868800 |153> H -2.48651100 -1.73368200 -2.50039400 |154> H -2.56821900 -3.29458600 -3.34870600 |155> C -3.53573500 -4.80492600 -1.24783900 |156> H -3.20644500 -5.37987400 -2.12239300 |157> H -3.35991800 -5.42400000 -0.36313200 |158> H -4.61450200 -4.64253100 -1.35072600 |159> C -3.45018800 -3.51009200 1.68652900 |160> H -4.15638500 -4.30402800 1.40764400 |161> C -4.01151200 -2.75711400 2.89287800 |162> H -4.98102300 -2.30151100 2.66921700 |163> H -4.14062900 -3.44240500 3.73922900 |164> H -3.32153700 -1.96350000 3.20518100 |165> C -2.09388700 -4.13926100 2.02137000 |166> H -1.37248900 -3.36301400 2.30243900 |167> H -2.19598900 -4.82811900 2.86818900 |168> H -1.67389800 -4.70235100 1.18111900 |169> * |170> |171> |172> |173> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Sc 1.851215 -0.008952 -0.165090 P 3.281425 -2.189006 -1.301718 N 3.844550 -0.318549 0.734619 C 3.893485 -1.610725 1.284853 P 3.249671 2.343602 -0.237849 C 3.624081 -2.703819 0.430644 C 3.627655 -4.001805 0.941371 H 3.447962 -4.849019 0.282956 C 3.873373 -4.252510 2.294093 C 4.129946 -3.162856 3.130366 H 4.321491 -3.335694 4.187553 C 4.141851 -1.863309 2.639646 H 4.344295 -1.024078 3.300179 C 3.834272 -5.656173 2.835845 H 2.825363 -5.921908 3.176380 H 4.508239 -5.772673 3.690007 H 4.123434 -6.385494 2.072692 C 4.984467 0.455149 0.718779 C 4.922252 1.780169 0.201968 C 6.076858 2.555009 0.093133 H 6.006067 3.559655 -0.320776 C 7.330492 2.083518 0.479248 C 7.387466 0.785223 0.998193 H 8.349369 0.378995 1.307990 C 6.260220 -0.010319 1.120002 H 6.357967 -1.016097 1.516946 C 8.570841 2.924003 0.338160 H 9.074266 3.063898 1.302256 H 8.331902 3.915225 -0.058640 H 9.297293 2.460948 -0.340848 C 2.713504 -3.769421 -2.138408 H 3.465175 -4.546486 -1.938422 C 1.360271 -4.240293 -1.594930 H 0.570085 -3.542703 -1.886567 H 1.349281 -4.327231 -0.505279 H 1.112553 -5.220896 -2.019850 C 2.615340 -3.561955 -3.653713 H 2.199016 -4.458995 -4.127604 H 3.587480 -3.366537 -4.111954 H 1.953716 -2.719565 -3.889244 C 5.050655 -1.919808 -1.907349 H 5.480917 -1.342731 -1.078471 C 5.864986 -3.202941 -2.055744 H 5.816503 -3.815353 -1.148652 H 6.918138 -2.953493 -2.233443 H 5.526794 -3.809989 -2.902932 C 5.112142 -1.031240 -3.150544 H 4.536590 -0.113604 -2.999951 H 4.724333 -1.531171 -4.043978 H 6.151993 -0.748512 -3.354354 C 2.788607 3.471061 1.206366 H 1.714227 3.664695 1.071037 C 2.982879 2.707431 2.521076 H 4.048797 2.540200 2.710672 H 2.488517 1.731022 2.505373 H 2.574488 3.290913 3.355087 C 3.537605 4.802779 1.253778 H 3.210826 5.376782 2.129890 H 3.359837 5.423038 0.370284 H 4.616556 4.639734 1.353664 C 3.444452 3.511115 -1.682057 H 4.150994 4.305096 -1.404185 C 4.003277 2.759370 -2.890346 H 4.973535 2.304083 -2.669313 H 4.130065 3.445370 -3.736477 H 3.312959 1.965642 -3.201575 C 2.087194 4.140115 -2.013286 H 1.365668 3.363976 -2.294281 H 2.187343 4.830408 -2.859174 H 1.668507 4.701656 -1.171341 C 0.078718 0.875857 1.156193 H 0.158414 1.526120 2.015630 C 0.192409 -0.563770 1.333045 H 0.341332 -0.982546 2.320661 C -0.023303 -1.438146 0.192251 H 0.006502 -2.509308 0.329491 C -0.079282 -0.876830 -1.150513 H -0.158528 -1.527092 -2.009977 C -0.192197 0.562796 -1.327487 H -0.341971 0.981550 -2.314985 C 0.022993 1.437167 -0.186605 H -0.006690 2.508325 -0.323824 Sc -1.851438 0.008079 0.170381 P -3.283136 2.189595 1.302794 N -3.842566 0.317953 -0.733589 C -3.888906 1.609671 -1.285021 P -3.251415 -2.343899 0.241814 C -3.620582 2.703211 -0.430981 C -3.621050 4.000716 -0.942886 H -3.442157 4.848310 -0.284741 C -3.862545 4.250528 -2.296561 C -4.118192 3.160476 -3.132569 H -4.306476 3.332595 -4.190456 C -4.133189 1.861374 -2.640712 H -4.334760 1.021808 -3.301087 C -3.819957 5.653681 -2.839375 H -2.809015 5.918871 -3.174259 H -4.488931 5.769541 -3.697526 H -4.113357 6.383784 -2.078577 C -4.982812 -0.455237 -0.720527 C -4.922559 -1.779940 -0.202715 C -6.077690 -2.554415 -0.097032 H -6.008411 -3.558856 0.317622 C -7.329972 -2.082812 -0.487345 C -7.385037 -0.784698 -1.006966 H -8.345883 -0.378372 -1.319900 C -6.257222 0.010493 -1.125662 H -6.353437 1.016166 -1.523264 C -8.570809 -2.923268 -0.350551 H -9.068551 -3.066614 -1.317102 H -8.333769 -3.913069 0.050897 H -9.301371 -2.458237 0.322647 C -2.716617 3.770349 2.139789 H -3.466939 4.547841 1.936431 C -1.361105 4.239431 1.600493 H -0.572698 3.541056 1.895049 H -1.346434 4.325799 0.510844 H -1.113661 5.219968 2.025721 C -2.623824 3.564318 3.655621 H -2.208678 4.461598 4.130089 H -3.597675 3.369863 4.110604 H -1.963508 2.721785 3.894311 C -5.054297 1.922011 1.903526 H -5.482456 1.344499 1.073862 C -5.868276 3.205784 2.048288 H -5.816476 3.817268 1.140758 H -6.922147 2.957157 2.222847 H -5.532423 3.813441 2.895977 C -5.119952 1.034436 3.147216 H -4.544531 0.116334 2.998917 H -4.734396 1.534759 4.041405 H -6.160561 0.752499 3.348234 C -2.787418 -3.472821 -1.200337 H -1.713245 -3.665883 -1.062645 C -2.979457 -2.710793 -2.516308 H -4.045136 -2.545234 -2.708688 H -2.486511 -1.733682 -2.500394 H -2.568219 -3.294586 -3.348706 C -3.535735 -4.804926 -1.247839 H -3.206445 -5.379874 -2.122393 H -3.359918 -5.424000 -0.363132 H -4.614502 -4.642531 -1.350726 C -3.450188 -3.510092 1.686529 H -4.156385 -4.304028 1.407644 C -4.011512 -2.757114 2.892878 H -4.981023 -2.301511 2.669217 H -4.140629 -3.442405 3.739229 H -3.321537 -1.963500 3.205181 C -2.093887 -4.139261 2.021370 H -1.372489 -3.363014 2.302439 H -2.195989 -4.828119 2.868189 H -1.673898 -4.702351 1.181119 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Sc 21.0000 0 44.960 3.498289 -0.016917 -0.311975 1 P 15.0000 0 30.974 6.200995 -4.136622 -2.459891 2 N 7.0000 0 14.007 7.265147 -0.601970 1.388229 3 C 6.0000 0 12.011 7.357620 -3.043829 2.428020 4 P 15.0000 0 30.974 6.140988 4.428766 -0.449469 5 C 6.0000 0 12.011 6.848521 -5.109477 0.813799 6 C 6.0000 0 12.011 6.855274 -7.562315 1.778933 7 H 1.0000 0 1.008 6.515704 -9.163318 0.534709 8 C 6.0000 0 12.011 7.319614 -8.036079 4.335207 9 C 6.0000 0 12.011 7.804467 -5.976932 5.915534 10 H 1.0000 0 1.008 8.166434 -6.303548 7.913328 11 C 6.0000 0 12.011 7.826964 -3.521144 4.988208 12 H 1.0000 0 1.008 8.209528 -1.935227 6.236435 13 C 6.0000 0 12.011 7.245724 -10.688618 5.358970 14 H 1.0000 0 1.008 5.339162 -11.190784 6.002488 15 H 1.0000 0 1.008 8.519337 -10.908771 6.973103 16 H 1.0000 0 1.008 7.792161 -12.066835 3.916820 17 C 6.0000 0 12.011 9.419278 0.860107 1.358295 18 C 6.0000 0 12.011 9.301708 3.364032 0.381664 19 C 6.0000 0 12.011 11.483597 4.828267 0.175996 20 H 1.0000 0 1.008 11.349822 6.726773 -0.606179 21 C 6.0000 0 12.011 13.852622 3.937278 0.905647 22 C 6.0000 0 12.011 13.960288 1.483856 1.886311 23 H 1.0000 0 1.008 15.778021 0.716197 2.471743 24 C 6.0000 0 12.011 11.830101 -0.019500 2.116497 25 H 1.0000 0 1.008 12.014816 -1.920145 2.866612 26 C 6.0000 0 12.011 16.196542 5.525565 0.639030 27 H 1.0000 0 1.008 17.147878 5.789928 2.460907 28 H 1.0000 0 1.008 15.745013 7.398703 -0.110814 29 H 1.0000 0 1.008 17.569338 4.650518 -0.644109 30 C 6.0000 0 12.011 5.127779 -7.123173 -4.041005 31 H 1.0000 0 1.008 6.548232 -8.591613 -3.663087 32 C 6.0000 0 12.011 2.570540 -8.012992 -3.013981 33 H 1.0000 0 1.008 1.077305 -6.694738 -3.565095 34 H 1.0000 0 1.008 2.549772 -8.177282 -0.954839 35 H 1.0000 0 1.008 2.102420 -9.866064 -3.816963 36 C 6.0000 0 12.011 4.942276 -6.731119 -6.904517 37 H 1.0000 0 1.008 4.155538 -8.426279 -7.800041 38 H 1.0000 0 1.008 6.779355 -6.361833 -7.770467 39 H 1.0000 0 1.008 3.691988 -5.139233 -7.349606 40 C 6.0000 0 12.011 9.544355 -3.627911 -3.604367 41 H 1.0000 0 1.008 10.357432 -2.537394 -2.038015 42 C 6.0000 0 12.011 11.083217 -6.052681 -3.884793 43 H 1.0000 0 1.008 10.991598 -7.209972 -2.170638 44 H 1.0000 0 1.008 13.073386 -5.581293 -4.220596 45 H 1.0000 0 1.008 10.444127 -7.199836 -5.485746 46 C 6.0000 0 12.011 9.660548 -1.948761 -5.953665 47 H 1.0000 0 1.008 8.572913 -0.214680 -5.669086 48 H 1.0000 0 1.008 8.927696 -2.893494 -7.642011 49 H 1.0000 0 1.008 11.625582 -1.414483 -6.338810 50 C 6.0000 0 12.011 5.269704 6.559355 2.279701 51 H 1.0000 0 1.008 3.239420 6.925270 2.023967 52 C 6.0000 0 12.011 5.636824 5.116303 4.764143 53 H 1.0000 0 1.008 7.651118 4.800282 5.122428 54 H 1.0000 0 1.008 4.702616 3.271158 4.734469 55 H 1.0000 0 1.008 4.865077 6.218924 6.340196 56 C 6.0000 0 12.011 6.685105 9.075937 2.369297 57 H 1.0000 0 1.008 6.067582 10.160645 4.024909 58 H 1.0000 0 1.008 6.349172 10.248057 0.699735 59 H 1.0000 0 1.008 8.724027 8.767827 2.558054 60 C 6.0000 0 12.011 6.509071 6.635046 -3.178627 61 H 1.0000 0 1.008 7.844242 8.135452 -2.653525 62 C 6.0000 0 12.011 7.565097 5.214454 -5.461962 63 H 1.0000 0 1.008 9.398619 4.354086 -5.044271 64 H 1.0000 0 1.008 7.804692 6.510806 -7.060918 65 H 1.0000 0 1.008 6.260585 3.714525 -6.050100 66 C 6.0000 0 12.011 3.944225 7.823684 -3.804559 67 H 1.0000 0 1.008 2.580739 6.356993 -4.335563 68 H 1.0000 0 1.008 4.133479 9.128148 -5.403056 69 H 1.0000 0 1.008 3.153021 8.884842 -2.213514 70 C 6.0000 0 12.011 0.148755 1.655130 2.184888 71 H 1.0000 0 1.008 0.299359 2.883949 3.808989 72 C 6.0000 0 12.011 0.363600 -1.065371 2.519090 73 H 1.0000 0 1.008 0.645024 -1.856743 4.385414 74 C 6.0000 0 12.011 -0.044036 -2.717702 0.363302 75 H 1.0000 0 1.008 0.012287 -4.741905 0.622648 76 C 6.0000 0 12.011 -0.149821 -1.656969 -2.174154 77 H 1.0000 0 1.008 -0.299575 -2.885786 -3.798306 78 C 6.0000 0 12.011 -0.363200 1.063530 -2.508587 79 H 1.0000 0 1.008 -0.646232 1.854861 -4.374688 80 C 6.0000 0 12.011 0.043450 2.715852 -0.352632 81 H 1.0000 0 1.008 -0.012642 4.740047 -0.611939 82 Sc 21.0000 0 44.960 -3.498711 0.015267 0.321973 83 P 15.0000 0 30.974 -6.204228 4.137735 2.461924 84 N 7.0000 0 14.007 -7.261397 0.600844 -1.386282 85 C 6.0000 0 12.011 -7.348967 3.041837 -2.428338 86 P 15.0000 0 30.974 -6.144284 -4.429327 0.456962 87 C 6.0000 0 12.011 -6.841908 5.108328 -0.814436 88 C 6.0000 0 12.011 -6.842793 7.560258 -1.781796 89 H 1.0000 0 1.008 -6.504734 9.161978 -0.538083 90 C 6.0000 0 12.011 -7.299152 8.032334 -4.339871 91 C 6.0000 0 12.011 -7.782255 5.972434 -5.919698 92 H 1.0000 0 1.008 -8.138060 6.297692 -7.918814 93 C 6.0000 0 12.011 -7.810595 3.517487 -4.990222 94 H 1.0000 0 1.008 -8.191509 1.930937 -6.238150 95 C 6.0000 0 12.011 -7.218673 10.683909 -5.365641 96 H 1.0000 0 1.008 -5.308269 11.185045 -5.998480 97 H 1.0000 0 1.008 -8.482850 10.902852 -6.987312 98 H 1.0000 0 1.008 -7.773118 12.063603 -3.927941 99 C 6.0000 0 12.011 -9.416150 -0.860273 -1.361599 100 C 6.0000 0 12.011 -9.302288 -3.363599 -0.383076 101 C 6.0000 0 12.011 -11.485170 -4.827145 -0.183364 102 H 1.0000 0 1.008 -11.354251 -6.725263 0.600219 103 C 6.0000 0 12.011 -13.851640 -3.935944 -0.920949 104 C 6.0000 0 12.011 -13.955697 -1.482864 -1.902890 105 H 1.0000 0 1.008 -15.771433 -0.715019 -2.494250 106 C 6.0000 0 12.011 -11.824436 0.019829 -2.127193 107 H 1.0000 0 1.008 -12.006256 1.920275 -2.878552 108 C 6.0000 0 12.011 -16.196482 -5.524176 -0.662445 109 H 1.0000 0 1.008 -17.137078 -5.795061 -2.488962 110 H 1.0000 0 1.008 -15.748541 -7.394629 0.096181 111 H 1.0000 0 1.008 -17.577044 -4.645395 0.609714 112 C 6.0000 0 12.011 -5.133662 7.124927 4.043615 113 H 1.0000 0 1.008 -6.551565 8.594174 3.659324 114 C 6.0000 0 12.011 -2.572116 8.011364 3.024493 115 H 1.0000 0 1.008 -1.082242 6.691626 3.581124 116 H 1.0000 0 1.008 -2.544392 8.174575 0.965355 117 H 1.0000 0 1.008 -2.104514 9.864310 3.828058 118 C 6.0000 0 12.011 -4.958309 6.735585 6.908123 119 H 1.0000 0 1.008 -4.173797 8.431198 7.804737 120 H 1.0000 0 1.008 -6.798620 6.368118 7.767916 121 H 1.0000 0 1.008 -3.710492 5.143428 7.359181 122 C 6.0000 0 12.011 -9.551237 3.632074 3.597143 123 H 1.0000 0 1.008 -10.360340 2.540735 2.029305 124 C 6.0000 0 12.011 -11.089435 6.058054 3.870703 125 H 1.0000 0 1.008 -10.991547 7.213591 2.155720 126 H 1.0000 0 1.008 -13.080962 5.588217 4.200572 127 H 1.0000 0 1.008 -10.454764 7.206359 5.472603 128 C 6.0000 0 12.011 -9.675307 1.954801 5.947376 129 H 1.0000 0 1.008 -8.587919 0.219839 5.667132 130 H 1.0000 0 1.008 -8.946712 2.900274 7.637149 131 H 1.0000 0 1.008 -11.641773 1.422017 6.327245 132 C 6.0000 0 12.011 -5.267457 -6.562681 -2.268308 133 H 1.0000 0 1.008 -3.237564 -6.927515 -2.008108 134 C 6.0000 0 12.011 -5.630358 -5.122656 -4.755133 135 H 1.0000 0 1.008 -7.644199 -4.809795 -5.118679 136 H 1.0000 0 1.008 -4.698825 -3.276184 -4.725060 137 H 1.0000 0 1.008 -4.853231 -6.225865 -6.328137 138 C 6.0000 0 12.011 -6.681571 -9.079994 -2.358074 139 H 1.0000 0 1.008 -6.059303 -10.166488 -4.010742 140 H 1.0000 0 1.008 -6.349325 -10.249875 -0.686220 141 H 1.0000 0 1.008 -8.720145 -8.773112 -2.552502 142 C 6.0000 0 12.011 -6.519910 -6.633113 3.187078 143 H 1.0000 0 1.008 -7.854429 -8.133434 2.660062 144 C 6.0000 0 12.011 -7.580659 -5.210190 5.466747 145 H 1.0000 0 1.008 -9.412769 -4.349225 5.044089 146 H 1.0000 0 1.008 -7.824655 -6.505203 7.066119 147 H 1.0000 0 1.008 -6.276795 -3.710477 6.056914 148 C 6.0000 0 12.011 -3.956873 -7.822070 3.819836 149 H 1.0000 0 1.008 -2.593628 -6.355175 4.350979 150 H 1.0000 0 1.008 -4.149818 -9.123823 5.420092 151 H 1.0000 0 1.008 -3.163209 -8.886156 2.231991 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Sc 0 0 0 0.000000000000 0.00000000 0.00000000 P 1 0 0 2.844302954574 0.00000000 0.00000000 N 1 2 0 2.208780434836 66.51915230 0.00000000 C 3 1 2 1.405301001194 108.65060631 300.29527959 P 1 2 3 2.737788044925 113.02595844 54.88482146 C 4 3 1 1.413190016853 117.89944703 56.72073812 C 6 4 3 1.394855726662 119.86557552 181.64288749 H 7 6 4 1.087920699440 120.17512016 181.68376865 C 7 6 4 1.397528941322 121.45272311 0.98294879 C 9 7 6 1.397328907085 118.14365390 359.43528556 H 10 9 7 1.088212669582 119.33275826 179.85638337 C 10 9 7 1.389161708598 121.30996453 0.02797071 H 12 10 9 1.087012460180 120.60981155 180.09491049 C 9 7 6 1.505089344615 120.73987243 178.22636837 H 14 9 7 1.097486467676 111.18513008 270.18416160 H 14 9 7 1.094256135159 111.36200176 150.51295784 H 14 9 7 1.094498188529 111.32182492 29.80272664 C 3 1 2 1.377777292487 131.54929386 113.53268652 C 18 3 1 1.423601881267 119.38558111 9.46013950 C 19 18 3 1.394753418372 120.61182211 184.18824957 H 20 19 18 1.088873551556 119.23607602 178.98525401 C 20 19 18 1.393910600527 122.34300388 359.89875156 C 22 20 19 1.399328359152 116.94744186 359.53752209 H 23 22 20 1.089152308266 119.17575053 179.78239936 C 23 22 20 1.385066081731 122.16632794 0.44417110 H 25 23 22 1.085683379457 119.40489337 179.21290965 C 22 20 19 1.504920762289 121.76073728 179.12984070 H 27 22 20 1.096580338537 111.54311580 122.07643388 H 27 22 20 1.094103806320 111.09903825 1.93687253 H 27 22 20 1.096906698582 111.59920426 241.83225998 C 2 1 3 1.876245184022 132.19186140 152.78955400 H 31 2 1 1.099469738857 107.89506525 210.67181216 C 31 2 1 1.532425635767 111.59026991 330.12637291 H 33 31 2 1.093653447151 110.33235926 67.93607804 H 33 31 2 1.093168924615 112.75711403 307.06542741 H 33 31 2 1.097043051814 109.67541171 186.39168035 C 31 2 1 1.532588514598 110.25942726 92.19199519 H 37 31 2 1.096621682467 109.92851792 184.98441611 H 37 31 2 1.092350304804 112.45662731 65.08302855 H 37 31 2 1.096741574591 110.79028084 304.08506688 C 2 1 3 1.889293853339 119.32537456 308.64841996 H 41 2 1 1.097807811713 101.53047133 44.86732998 C 41 2 1 1.526953289814 114.25711881 160.62529782 H 43 41 2 1.095543223929 111.44912686 309.23673787 H 43 41 2 1.096781826258 109.67688678 190.08524944 H 43 41 2 1.095722871219 112.09165098 71.02865292 C 41 2 1 1.529335656361 112.39681721 290.84776373 H 47 41 2 1.093615190480 110.75817418 50.28112190 H 47 41 2 1.094783603091 112.57117764 289.24708585 H 47 41 2 1.096705858599 109.81430857 169.42407930 C 5 1 2 1.889312249207 111.58109616 209.92646776 H 51 5 1 1.100045657506 104.43895637 298.96265093 C 51 5 1 1.532753982537 109.11290515 54.79058380 H 53 51 5 1.095488034303 110.35458320 69.50682375 H 53 51 5 1.094538672928 112.01722773 309.38652556 H 53 51 5 1.096726402220 109.87815372 188.71055180 C 51 5 1 1.528632962248 115.08858789 179.24746826 H 57 51 5 1.097194693477 109.54813420 180.70568578 H 57 51 5 1.094022091615 112.90815788 61.00484354 H 57 51 5 1.095762814400 110.83392388 298.98864197 C 5 1 2 1.867287602485 127.66937611 80.41272143 H 61 5 1 1.098553719446 108.86582277 185.75529024 C 61 5 1 1.528845392174 109.99572851 304.73056292 H 63 61 5 1.094322816185 111.65531440 301.01665444 H 63 61 5 1.096635247521 110.14917376 180.67962686 H 63 61 5 1.096998892228 110.48618751 61.62982895 C 61 5 1 1.532156300449 109.35872986 66.60348685 H 67 61 5 1.096334668804 110.35135828 298.96214344 H 67 61 5 1.096385313927 110.14205625 179.87986541 H 67 61 5 1.095216180338 112.51626065 59.61683225 C 1 2 3 2.381264652990 151.74061957 250.23360838 H 71 1 2 1.080659695998 127.58730353 123.05832637 C 71 1 2 1.454897993852 68.99866085 11.28858962 H 73 71 1 1.083022050358 120.27881333 123.13253142 C 73 71 1 1.453435931425 119.22702528 297.29287130 H 75 73 71 1.080329202544 119.51711881 183.32980663 C 75 73 71 1.456442398447 119.83350546 12.41527177 H 77 75 73 1.080647474645 120.27531791 175.00648357 C 77 75 73 1.454851406081 119.76879900 347.55281668 H 79 77 75 1.083023297809 120.28186902 186.62003014 C 79 77 75 1.453424617813 119.23027338 12.34796195 H 81 79 77 1.080319209962 119.51955165 176.69828966 Sc 79 77 75 2.303128348919 74.83905485 309.67423745 P 83 79 77 2.844491241686 115.90024225 174.18283637 N 83 79 77 2.208568398117 110.45756114 247.22970743 C 85 83 79 1.405261554924 108.62122068 309.47339328 P 83 79 77 2.738035570715 126.31483193 327.87024362 C 86 85 83 1.413227448847 117.89605007 303.26125695 C 88 86 85 1.394835536210 119.86418945 178.32829350 H 89 88 86 1.087921474790 120.17586884 178.31846781 C 89 88 86 1.397555679032 121.45383178 359.01677236 C 91 89 88 1.397311034586 118.14361753 0.57059375 H 92 91 89 1.088209869274 119.33364077 180.14299163 C 92 91 89 1.389177535401 121.30970516 359.96796827 H 94 92 91 1.087012914837 120.60946819 179.91236760 C 91 89 88 1.505091066264 120.73588722 181.77953806 H 96 91 89 1.097486563435 111.18505103 89.63405949 H 96 91 89 1.094245352321 111.36135613 209.30795718 H 96 91 89 1.094507901942 111.32176420 330.01824701 C 85 83 79 1.377735218560 131.56896031 136.16866117 C 100 85 83 1.423586221330 119.38275935 350.59183968 C 101 100 85 1.394743004741 120.61182328 175.83038238 H 102 101 100 1.088870626860 119.23458672 181.00850326 C 102 101 100 1.393902376460 122.34192438 0.09955877 C 104 102 101 1.399334875883 116.94862469 0.44910426 H 105 104 102 1.089152671735 119.17553427 180.22386190 C 105 104 102 1.385057450477 122.16588572 359.56647444 H 107 105 104 1.085690038435 119.40831184 180.78845251 C 104 102 101 1.504910411600 121.75918022 180.82540822 H 109 104 102 1.096592909826 111.53906859 238.16951634 H 109 104 102 1.094099848234 111.09735587 358.30161761 H 109 104 102 1.096891158688 111.60328797 118.41263910 C 84 83 79 1.876242952259 132.20342569 309.48852341 H 113 84 83 1.099468685280 107.89140241 149.24704286 C 113 84 83 1.532413416962 111.59173125 29.78962954 H 115 113 84 1.093652813012 110.32945118 292.09975170 H 115 113 84 1.093164952267 112.75864262 52.96739510 H 115 113 84 1.097041564157 109.67624757 173.64232379 C 113 84 83 1.532581471255 110.25786991 267.72510720 H 119 113 84 1.096620938492 109.92923649 175.03864474 H 119 113 84 1.092340627971 112.45274922 294.94006565 H 119 113 84 1.096746092788 110.79241747 55.93515172 C 84 83 79 1.889309773648 119.32816014 153.57683036 H 123 84 83 1.097808085378 101.52697487 315.17584171 C 123 84 83 1.526954801104 114.25555344 199.42521370 H 125 123 84 1.095539421087 111.43997435 50.74984919 H 125 123 84 1.096781798833 109.67718454 169.89742905 H 125 123 84 1.095728482782 112.09845569 288.95867177 C 123 84 83 1.529334749409 112.39680427 69.19019519 H 129 123 84 1.093623885550 110.75400576 309.71973245 H 129 123 84 1.094783312435 112.57346877 70.75236109 H 129 123 84 1.096705885447 109.81539322 190.57807291 C 87 83 79 1.889327288983 111.57942181 355.77144454 H 133 87 83 1.100036206966 104.42655904 60.97972666 C 133 87 83 1.532757424756 109.11820213 305.15163406 H 135 133 87 1.095486913624 110.35217832 290.41956292 H 135 133 87 1.094529543061 112.01917787 50.53804632 H 135 133 87 1.096730317761 109.87774243 171.21760260 C 133 87 83 1.528639428877 115.10000924 180.68958924 H 139 133 87 1.097197250142 109.54181406 179.33717640 H 139 133 87 1.094015864060 112.91211314 299.03476507 H 139 133 87 1.095762798731 110.83682787 61.05889572 C 87 83 79 1.867275622398 127.66890410 125.28113036 H 143 87 83 1.098556060531 108.86729479 174.25212900 C 143 87 83 1.528835639060 109.99795607 55.27208753 H 145 143 87 1.094326238217 111.65771694 58.98196664 H 145 143 87 1.096633470933 110.14701559 179.31929149 H 145 143 87 1.097005854784 110.48808794 298.36541245 C 143 87 83 1.532163349138 109.34868614 293.40280156 H 149 143 87 1.096345867951 110.35018876 60.98312636 H 149 143 87 1.096381585639 110.14304366 180.06714637 H 149 143 87 1.095209044531 112.51485792 300.33262915 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Sc 0 0 0 0.000000000000 0.00000000 0.00000000 P 1 0 0 5.374953626048 0.00000000 0.00000000 N 1 2 0 4.173990111804 66.51915230 0.00000000 C 3 1 2 2.655634027982 108.65060631 300.29527959 P 1 2 3 5.173669617632 113.02595844 54.88482146 C 4 3 1 2.670542107044 117.89944703 56.72073812 C 6 4 3 2.635895319722 119.86557552 181.64288749 H 7 6 4 2.055872177366 120.17512016 181.68376865 C 7 6 4 2.640946963328 121.45272311 0.98294879 C 9 7 6 2.640568953401 118.14365390 359.43528556 H 10 9 7 2.056423920973 119.33275826 179.85638337 C 10 9 7 2.625135184980 121.30996453 0.02797071 H 12 10 9 2.054155853900 120.60981155 180.09491049 C 9 7 6 2.844206668406 120.73987243 178.22636837 H 14 9 7 2.073948859591 111.18513008 270.18416160 H 14 9 7 2.067844415814 111.36200176 150.51295784 H 14 9 7 2.068301830393 111.32182492 29.80272664 C 3 1 2 2.603621756336 131.54929386 113.53268652 C 18 3 1 2.690217679329 119.38558111 9.46013950 C 19 18 3 2.635701985074 120.61182211 184.18824957 H 20 19 18 2.057672806911 119.23607602 178.98525401 C 20 19 18 2.634109290166 122.34300388 359.89875156 C 22 20 19 2.644347370226 116.94744186 359.53752209 H 23 22 20 2.058199580752 119.17575053 179.78239936 C 23 22 20 2.617395571855 122.16632794 0.44417110 H 25 23 22 2.051644255324 119.40489337 179.21290965 C 22 20 19 2.843888093979 121.76073728 179.12984070 H 27 22 20 2.072236523678 111.54311580 122.07643388 H 27 22 20 2.067556556027 111.09903825 1.93687253 H 27 22 20 2.072853254783 111.59920426 241.83225998 C 2 1 3 3.545589557890 132.19186140 152.78955400 H 31 2 1 2.077696698973 107.89506525 210.67181216 C 31 2 1 2.895864772200 111.59026991 330.12637291 H 33 31 2 2.066705500534 110.33235926 67.93607804 H 33 31 2 2.065789885636 112.75711403 307.06542741 H 33 31 2 2.073110925049 109.67541171 186.39168035 C 31 2 1 2.896172568583 110.25942726 92.19199519 H 37 31 2 2.072314652383 109.92851792 184.98441611 H 37 31 2 2.064242918385 112.45662731 65.08302855 H 37 31 2 2.072541215663 110.79028084 304.08506688 C 2 1 3 3.570247969312 119.32537456 308.64841996 H 41 2 1 2.074556111816 101.53047133 44.86732998 C 41 2 1 2.885523537039 114.25711881 160.62529782 H 43 41 2 2.070276661099 111.44912686 309.23673787 H 43 41 2 2.072617280289 109.67688678 190.08524944 H 43 41 2 2.070616145277 112.09165098 71.02865292 C 41 2 1 2.890025557364 112.39681721 290.84776373 H 47 41 2 2.066633205904 110.75817418 50.28112190 H 47 41 2 2.068841185750 112.57117764 289.24708585 H 47 41 2 2.072473722219 109.81430857 169.42407930 C 5 1 2 3.570282732463 111.58109616 209.92646776 H 51 5 1 2.078785027495 104.43895637 298.96265093 C 51 5 1 2.896485257673 109.11290515 54.79058380 H 53 51 5 2.070172367820 110.35458320 69.50682375 H 53 51 5 2.068378334819 112.01722773 309.38652556 H 53 51 5 2.072512544036 109.87815372 188.71055180 C 51 5 1 2.888697657934 115.08858789 179.24746826 H 57 51 5 2.073397486263 109.54813420 180.70568578 H 57 51 5 2.067402137611 112.90815788 61.00484354 H 57 51 5 2.070691626951 110.83392388 298.98864197 C 5 1 2 3.528662181963 127.66937611 80.41272143 H 61 5 1 2.075965673154 108.86582277 185.75529024 C 61 5 1 2.889099092316 109.99572851 304.73056292 H 63 61 5 2.067970424690 111.65531440 301.01665444 H 63 61 5 2.072340286619 110.14917376 180.67962686 H 63 61 5 2.073027475526 110.48618751 61.62982895 C 61 5 1 2.895355802210 109.35872986 66.60348685 H 67 61 5 2.071772275163 110.35135828 298.96214344 H 67 61 5 2.071867980575 110.14205625 179.87986541 H 67 61 5 2.069658638279 112.51626065 59.61683225 C 1 2 3 4.499938046538 151.74061957 250.23360838 H 71 1 2 2.042150869402 127.58730353 123.05832637 C 71 1 2 2.749358761171 68.99866085 11.28858962 H 73 71 1 2.046615072174 120.27881333 123.13253142 C 73 71 1 2.746595863593 119.22702528 297.29287130 H 75 73 71 2.041526327285 119.51711881 183.32980663 C 75 73 71 2.752277262896 119.83350546 12.41527177 H 77 75 73 2.042127774392 120.27531791 175.00648357 C 77 75 73 2.749270723044 119.76879900 347.55281668 H 79 77 75 2.046617429514 120.28186902 186.62003014 C 79 77 75 2.746574483966 119.23027338 12.34796195 H 81 79 77 2.041507444043 119.51955165 176.69828966 Sc 79 77 75 4.352281830727 74.83905485 309.67423745 P 83 79 77 5.375309437124 115.90024225 174.18283637 N 83 79 77 4.173589420474 110.45756114 247.22970743 C 85 83 79 2.655559485335 108.62122068 309.47339328 P 83 79 77 5.174137373587 126.31483193 327.87024362 C 86 85 83 2.670612843262 117.89605007 303.26125695 C 88 86 85 2.635857165298 119.86418945 178.32829350 H 89 88 86 2.055873642565 120.17586884 178.31846781 C 89 88 86 2.640997490276 121.45383178 359.01677236 C 91 89 88 2.640535179275 118.14361753 0.57059375 H 92 91 89 2.056418629159 119.33364077 180.14299163 C 92 91 89 2.625165093303 121.30970516 359.96796827 H 94 92 91 2.054156713077 120.60946819 179.91236760 C 91 89 88 2.844209921851 120.73588722 181.77953806 H 96 91 89 2.073949040550 111.18505103 89.63405949 H 96 91 89 2.067824039204 111.36135613 209.30795718 H 96 91 89 2.068320186083 111.32176420 330.01824701 C 85 83 79 2.603542248136 131.56896031 136.16866117 C 100 85 83 2.690188086338 119.38275935 350.59183968 C 101 100 85 2.635682306164 120.61182328 175.83038238 H 102 101 100 2.057667280036 119.23458672 181.00850326 C 102 101 100 2.634093748932 122.34192438 0.09955877 C 104 102 101 2.644359685063 116.94862469 0.44910426 H 105 104 102 2.058200267608 119.17553427 180.22386190 C 105 104 102 2.617379261149 122.16588572 359.56647444 H 107 105 104 2.051656838969 119.40831184 180.78845251 C 104 102 101 2.843868534010 121.75918022 180.82540822 H 109 104 102 2.072260279971 111.53906859 238.16951634 H 109 104 102 2.067549076326 111.09735587 358.30161761 H 109 104 102 2.072823888641 111.60328797 118.41263910 C 84 83 79 3.545585340470 132.20342569 309.48852341 H 113 84 83 2.077694708002 107.89140241 149.24704286 C 113 84 83 2.895841682004 111.59173125 29.78962954 H 115 113 84 2.066704302186 110.32945118 292.09975170 H 115 113 84 2.065782378987 112.75864262 52.96739510 H 115 113 84 2.073108113786 109.67624757 173.64232379 C 113 84 83 2.896159258594 110.25786991 267.72510720 H 119 113 84 2.072313246474 109.92923649 175.03864474 H 119 113 84 2.064224631820 112.45274922 294.94006565 H 119 113 84 2.072549753817 110.79241747 55.93515172 C 84 83 79 3.570278054335 119.32816014 153.57683036 H 123 84 83 2.074556628969 101.52697487 315.17584171 C 123 84 83 2.885526392962 114.25555344 199.42521370 H 125 123 84 2.070269474769 111.43997435 50.74984919 H 125 123 84 2.072617228464 109.67718454 169.89742905 H 125 123 84 2.070626749594 112.09845569 288.95867177 C 123 84 83 2.890023843472 112.39680427 69.19019519 H 129 123 84 2.066649637205 110.75400576 309.71973245 H 129 123 84 2.068840636489 112.57346877 70.75236109 H 129 123 84 2.072473772954 109.81539322 190.57807291 C 87 83 79 3.570311153521 111.57942181 355.77144454 H 133 87 83 2.078767168564 104.42655904 60.97972666 C 133 87 83 2.896491762524 109.11820213 305.15163406 H 135 133 87 2.070170250044 110.35217832 290.41956292 H 135 133 87 2.068361081871 112.01917787 50.53804632 H 135 133 87 2.072519943337 109.87774243 171.21760260 C 133 87 83 2.888709878092 115.10000924 180.68958924 H 139 133 87 2.073402317661 109.54181406 179.33717640 H 139 133 87 2.067390369238 112.91211314 299.03476507 H 139 133 87 2.070691597341 110.83682787 61.05889572 C 87 83 79 3.528639542880 127.66890410 125.28113036 H 143 87 83 2.075970097164 108.86729479 174.25212900 C 143 87 83 2.889080661602 109.99795607 55.27208753 H 145 143 87 2.067976891395 111.65771694 58.98196664 H 145 143 87 2.072336929355 110.14701559 179.31929149 H 145 143 87 2.073040632850 110.48808794 298.36541245 C 143 87 83 2.895369122303 109.34868614 293.40280156 H 149 143 87 2.071793438484 110.35018876 60.98312636 H 149 143 87 2.071860935133 110.14304366 180.06714637 H 149 143 87 2.069645153557 112.51485792 300.33262915 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type Sc : 17s11p6d contracted to 6s4p3d pattern {842111/6311/411} Group 2 Type P : 14s9p2d contracted to 5s4p2d pattern {73211/6111/11} Group 3 Type N : 11s6p2d contracted to 5s3p2d pattern {62111/411/11} Group 4 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 5 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0Sc basis set group => 1 Atom 1P basis set group => 2 Atom 2N basis set group => 3 Atom 3C basis set group => 4 Atom 4P basis set group => 2 Atom 5C basis set group => 4 Atom 6C basis set group => 4 Atom 7H basis set group => 5 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10H basis set group => 5 Atom 11C basis set group => 4 Atom 12H basis set group => 5 Atom 13C basis set group => 4 Atom 14H basis set group => 5 Atom 15H basis set group => 5 Atom 16H basis set group => 5 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23H basis set group => 5 Atom 24C basis set group => 4 Atom 25H basis set group => 5 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36C basis set group => 4 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40C basis set group => 4 Atom 41H basis set group => 5 Atom 42C basis set group => 4 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46C basis set group => 4 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50C basis set group => 4 Atom 51H basis set group => 5 Atom 52C basis set group => 4 Atom 53H basis set group => 5 Atom 54H basis set group => 5 Atom 55H basis set group => 5 Atom 56C basis set group => 4 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59H basis set group => 5 Atom 60C basis set group => 4 Atom 61H basis set group => 5 Atom 62C basis set group => 4 Atom 63H basis set group => 5 Atom 64H basis set group => 5 Atom 65H basis set group => 5 Atom 66C basis set group => 4 Atom 67H basis set group => 5 Atom 68H basis set group => 5 Atom 69H basis set group => 5 Atom 70C basis set group => 4 Atom 71H basis set group => 5 Atom 72C basis set group => 4 Atom 73H basis set group => 5 Atom 74C basis set group => 4 Atom 75H basis set group => 5 Atom 76C basis set group => 4 Atom 77H basis set group => 5 Atom 78C basis set group => 4 Atom 79H basis set group => 5 Atom 80C basis set group => 4 Atom 81H basis set group => 5 Atom 82Sc basis set group => 1 Atom 83P basis set group => 2 Atom 84N basis set group => 3 Atom 85C basis set group => 4 Atom 86P basis set group => 2 Atom 87C basis set group => 4 Atom 88C basis set group => 4 Atom 89H basis set group => 5 Atom 90C basis set group => 4 Atom 91C basis set group => 4 Atom 92H basis set group => 5 Atom 93C basis set group => 4 Atom 94H basis set group => 5 Atom 95C basis set group => 4 Atom 96H basis set group => 5 Atom 97H basis set group => 5 Atom 98H basis set group => 5 Atom 99C basis set group => 4 Atom 100C basis set group => 4 Atom 101C basis set group => 4 Atom 102H basis set group => 5 Atom 103C basis set group => 4 Atom 104C basis set group => 4 Atom 105H basis set group => 5 Atom 106C basis set group => 4 Atom 107H basis set group => 5 Atom 108C basis set group => 4 Atom 109H basis set group => 5 Atom 110H basis set group => 5 Atom 111H basis set group => 5 Atom 112C basis set group => 4 Atom 113H basis set group => 5 Atom 114C basis set group => 4 Atom 115H basis set group => 5 Atom 116H basis set group => 5 Atom 117H basis set group => 5 Atom 118C basis set group => 4 Atom 119H basis set group => 5 Atom 120H basis set group => 5 Atom 121H basis set group => 5 Atom 122C basis set group => 4 Atom 123H basis set group => 5 Atom 124C basis set group => 4 Atom 125H basis set group => 5 Atom 126H basis set group => 5 Atom 127H basis set group => 5 Atom 128C basis set group => 4 Atom 129H basis set group => 5 Atom 130H basis set group => 5 Atom 131H basis set group => 5 Atom 132C basis set group => 4 Atom 133H basis set group => 5 Atom 134C basis set group => 4 Atom 135H basis set group => 5 Atom 136H basis set group => 5 Atom 137H basis set group => 5 Atom 138C basis set group => 4 Atom 139H basis set group => 5 Atom 140H basis set group => 5 Atom 141H basis set group => 5 Atom 142C basis set group => 4 Atom 143H basis set group => 5 Atom 144C basis set group => 4 Atom 145H basis set group => 5 Atom 146H basis set group => 5 Atom 147H basis set group => 5 Atom 148C basis set group => 4 Atom 149H basis set group => 5 Atom 150H basis set group => 5 Atom 151H basis set group => 5 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 5 groups of distinct atoms Group 1 Type Sc : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type P : 14s5p5d2f contracted to 8s4p3d1f pattern {71111111/2111/311/2} Group 3 Type N : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} Group 4 Type C : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Sc basis set group => 1 Atom 1P basis set group => 2 Atom 2N basis set group => 3 Atom 3C basis set group => 4 Atom 4P basis set group => 2 Atom 5C basis set group => 4 Atom 6C basis set group => 4 Atom 7H basis set group => 5 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10H basis set group => 5 Atom 11C basis set group => 4 Atom 12H basis set group => 5 Atom 13C basis set group => 4 Atom 14H basis set group => 5 Atom 15H basis set group => 5 Atom 16H basis set group => 5 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23H basis set group => 5 Atom 24C basis set group => 4 Atom 25H basis set group => 5 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36C basis set group => 4 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40C basis set group => 4 Atom 41H basis set group => 5 Atom 42C basis set group => 4 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46C basis set group => 4 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50C basis set group => 4 Atom 51H basis set group => 5 Atom 52C basis set group => 4 Atom 53H basis set group => 5 Atom 54H basis set group => 5 Atom 55H basis set group => 5 Atom 56C basis set group => 4 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59H basis set group => 5 Atom 60C basis set group => 4 Atom 61H basis set group => 5 Atom 62C basis set group => 4 Atom 63H basis set group => 5 Atom 64H basis set group => 5 Atom 65H basis set group => 5 Atom 66C basis set group => 4 Atom 67H basis set group => 5 Atom 68H basis set group => 5 Atom 69H basis set group => 5 Atom 70C basis set group => 4 Atom 71H basis set group => 5 Atom 72C basis set group => 4 Atom 73H basis set group => 5 Atom 74C basis set group => 4 Atom 75H basis set group => 5 Atom 76C basis set group => 4 Atom 77H basis set group => 5 Atom 78C basis set group => 4 Atom 79H basis set group => 5 Atom 80C basis set group => 4 Atom 81H basis set group => 5 Atom 82Sc basis set group => 1 Atom 83P basis set group => 2 Atom 84N basis set group => 3 Atom 85C basis set group => 4 Atom 86P basis set group => 2 Atom 87C basis set group => 4 Atom 88C basis set group => 4 Atom 89H basis set group => 5 Atom 90C basis set group => 4 Atom 91C basis set group => 4 Atom 92H basis set group => 5 Atom 93C basis set group => 4 Atom 94H basis set group => 5 Atom 95C basis set group => 4 Atom 96H basis set group => 5 Atom 97H basis set group => 5 Atom 98H basis set group => 5 Atom 99C basis set group => 4 Atom 100C basis set group => 4 Atom 101C basis set group => 4 Atom 102H basis set group => 5 Atom 103C basis set group => 4 Atom 104C basis set group => 4 Atom 105H basis set group => 5 Atom 106C basis set group => 4 Atom 107H basis set group => 5 Atom 108C basis set group => 4 Atom 109H basis set group => 5 Atom 110H basis set group => 5 Atom 111H basis set group => 5 Atom 112C basis set group => 4 Atom 113H basis set group => 5 Atom 114C basis set group => 4 Atom 115H basis set group => 5 Atom 116H basis set group => 5 Atom 117H basis set group => 5 Atom 118C basis set group => 4 Atom 119H basis set group => 5 Atom 120H basis set group => 5 Atom 121H basis set group => 5 Atom 122C basis set group => 4 Atom 123H basis set group => 5 Atom 124C basis set group => 4 Atom 125H basis set group => 5 Atom 126H basis set group => 5 Atom 127H basis set group => 5 Atom 128C basis set group => 4 Atom 129H basis set group => 5 Atom 130H basis set group => 5 Atom 131H basis set group => 5 Atom 132C basis set group => 4 Atom 133H basis set group => 5 Atom 134C basis set group => 4 Atom 135H basis set group => 5 Atom 136H basis set group => 5 Atom 137H basis set group => 5 Atom 138C basis set group => 4 Atom 139H basis set group => 5 Atom 140H basis set group => 5 Atom 141H basis set group => 5 Atom 142C basis set group => 4 Atom 143H basis set group => 5 Atom 144C basis set group => 4 Atom 145H basis set group => 5 Atom 146H basis set group => 5 Atom 147H basis set group => 5 Atom 148C basis set group => 4 Atom 149H basis set group => 5 Atom 150H basis set group => 5 Atom 151H basis set group => 5 ************************************************************ * 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 ... 152 Number of basis functions ... 1754 Number of shells ... 870 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 ... 3092 # of shells in Aux-J ... 1260 Maximum angular momentum in Aux-J ... 4 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 = 870 => 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 ... 378885 Shell pairs after pre-screening ... 200300 Total number of primitive shell pairs ... 1413896 Primitive shell pairs kept ... 422316 la=0 lb=0: 65356 shell pairs la=1 lb=0: 79432 shell pairs la=1 lb=1: 24251 shell pairs la=2 lb=0: 18487 shell pairs la=2 lb=1: 11420 shell pairs la=2 lb=2: 1354 shell pairs Checking whether 4 symmetric matrices of dimension 1754 fit in memory :Max Core in MB = 7000.00 MB in use = 237.35 MB left = 6762.65 MB needed = 46.97 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 14255.881668758642 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.332e-05 Time for diagonalization ... 0.297 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.446 sec Total time needed ... 0.793 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 Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 668033 Total number of batches ... 10518 Average number of points per batch ... 63 Average number of grid points per atom ... 4395 Grids setup in 3.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 7.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 364.6 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 .... 3092 General Settings: Integral files IntName .... BAFHUQ-raman Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 550 Basis Dimension Dim .... 1754 Nuclear Repulsion ENuc .... 14255.8816687586 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-09 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 COSX micro iterations for RIJONX calc.... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 3.000e-16 Eh Primitive CutOff TCut .... 3.000e-16 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... All-Criteria Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-14 Eh Max Density Change TolMaxP .... 1.000e-14 RMS Density Change TolRMSP .... 1.000e-14 Orbital Gradient TolG .... 1.000e-09 Orbital Rotation angle TolX .... 1.000e-09 DIIS Error TolErr .... 1.000e-14 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 1.3 sec) Making the grid ... done ( 0.9 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 549.962558895 EX = -501.516527735 EC = -19.038539162 EX+EC = -520.555066896 Transforming the Hamiltonian ... done ( 0.9 sec) Diagonalizing the Hamiltonian ... done ( 0.4 sec) Back transforming the eigenvectors ... done ( 0.4 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 4.9 sec) ------------------ **** ENERGY FILE WAS UPDATED (BAFHUQ-raman.en.tmp) **** Finished Guess after 14.0 sec Maximum memory used throughout the entire GUESS-calculation: 307.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -5255.6838357748947601 0.00e+00 1.63e-02 1.99e-01 2.19e-01 0.700 6.3 Warning: op=0 Small HOMO/LUMO gap ( 0.018) - skipping pre-diagonalization Will do a full diagonalization 2 -5256.7031580452548951 -1.02e+00 1.40e-02 1.49e-01 9.45e-02 0.700 7.9 ***Turning on AO-DIIS*** 3 -5257.0759024915987538 -3.73e-01 6.76e-03 5.86e-02 3.61e-02 0.700 6.1 4 -5257.2924060057976021 -2.17e-01 1.26e-02 1.22e-01 1.50e-02 0.000 5.8 5 -5257.7780282742551208 -4.86e-01 4.11e-03 5.10e-02 8.98e-03 0.000 6.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -5257.7829104014326731 -4.88e-03 1.83e-03 2.70e-02 2.35e-03 7.5 *** Restarting incremental Fock matrix formation *** 7 -5257.7833588095436426 -4.48e-04 1.50e-03 2.46e-02 9.33e-04 5.5 8 -5257.7833756842610455 -1.69e-05 7.05e-04 1.23e-02 1.23e-03 5.2 9 -5257.7834865594722942 -1.11e-04 3.50e-04 4.42e-03 4.57e-04 5.3 10 -5257.7834846075984387 1.95e-06 1.23e-04 1.63e-03 2.79e-04 5.4 11 -5257.7834925834631576 -7.98e-06 2.08e-04 2.59e-03 4.55e-04 5.5 12 -5257.7834711757441255 2.14e-05 1.19e-04 1.89e-03 7.17e-04 6.0 13 -5257.7834976587419078 -2.65e-05 1.45e-04 1.89e-03 8.39e-05 6.2 14 -5257.7834948557410826 2.80e-06 7.79e-05 8.46e-04 1.50e-04 6.5 15 -5257.7834991043982882 -4.25e-06 4.08e-05 4.86e-04 5.75e-05 6.3 16 -5257.7834984752316814 6.29e-07 2.64e-05 2.87e-04 1.05e-04 6.3 17 -5257.7834993001179100 -8.25e-07 8.50e-06 9.42e-05 5.42e-06 6.4 18 -5257.7834992889129353 1.12e-08 4.64e-06 4.55e-05 7.91e-06 6.6 19 -5257.7834993066408060 -1.77e-08 1.91e-06 2.34e-05 1.15e-06 6.7 20 -5257.7834993061824207 4.58e-10 9.92e-07 1.09e-05 1.68e-06 11.9 21 -5257.7834993070955534 -9.13e-10 3.75e-07 3.90e-06 2.02e-07 6.8 22 -5257.7834993070118799 8.37e-11 1.87e-07 1.69e-06 2.53e-07 7.1 23 -5257.7834993070227938 -1.09e-11 1.05e-07 1.34e-06 6.03e-08 8.5 24 -5257.7834993070155178 7.28e-12 6.01e-08 7.68e-07 9.94e-08 7.3 25 -5257.7834993069973279 1.82e-11 4.14e-08 3.18e-07 2.48e-08 8.1 26 -5257.7834993070446217 -4.73e-11 2.05e-08 1.25e-07 3.31e-08 7.5 *** Restarting incremental Fock matrix formation *** 27 -5257.7834993070482597 -3.64e-12 9.36e-09 6.52e-08 4.76e-09 8.6 28 -5257.7834993070555356 -7.28e-12 1.50e-09 2.30e-08 2.36e-09 7.8 29 -5257.7834993070118799 4.37e-11 1.95e-10 1.33e-09 1.02e-09 8.3 30 -5257.7834993069936900 1.82e-11 0.00e+00 0.00e+00 9.78e-10 4.4 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 31 -5257.7834993069936900 0.00e+00 0.00e+00 0.00e+00 9.78e-10 4.2 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 31 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (BAFHUQ-raman.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -5257.78349930699369 Eh -143071.56263 eV Components: Nuclear Repulsion : 14255.88166875864226 Eh 387922.26179 eV Electronic Energy : -19513.66516806563595 Eh -530993.82443 eV One Electron Energy: -35622.93907427270460 Eh -969349.45298 eV Two Electron Energy: 16109.27390620706683 Eh 438355.62856 eV Virial components: Potential Energy : -10496.96085300344930 Eh -285636.82631 eV Kinetic Energy : 5239.17735369645652 Eh 142565.26367 eV Virial Ratio : 2.00355134868596 DFT components: N(Alpha) : 275.000863550348 electrons N(Beta) : 275.000863550348 electrons N(Total) : 550.001727100695 electrons E(X) : -512.970733824314 Eh E(C) : -18.383049631524 Eh E(XC) : -531.353783455839 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.3460e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.7842e-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 -161.225465 -4387.1679 1 2.0000 -161.225449 -4387.1675 2 2.0000 -76.769179 -2088.9956 3 2.0000 -76.769161 -2088.9951 4 2.0000 -76.764752 -2088.8751 5 2.0000 -76.764736 -2088.8747 6 2.0000 -17.406124 -473.6447 7 2.0000 -17.406109 -473.6443 8 2.0000 -14.316811 -389.5802 9 2.0000 -14.316790 -389.5797 10 2.0000 -14.312749 -389.4697 11 2.0000 -14.312734 -389.4693 12 2.0000 -14.312436 -389.4612 13 2.0000 -14.312423 -389.4608 14 2.0000 -14.121598 -384.2682 15 2.0000 -14.121595 -384.2681 16 2.0000 -10.057558 -273.6801 17 2.0000 -10.057553 -273.6799 18 2.0000 -10.057400 -273.6758 19 2.0000 -10.057391 -273.6755 20 2.0000 -10.048261 -273.4271 21 2.0000 -10.048251 -273.4268 22 2.0000 -10.046703 -273.3847 23 2.0000 -10.046695 -273.3845 24 2.0000 -10.044196 -273.3165 25 2.0000 -10.044190 -273.3163 26 2.0000 -10.038701 -273.1670 27 2.0000 -10.038692 -273.1667 28 2.0000 -10.033993 -273.0388 29 2.0000 -10.033988 -273.0387 30 2.0000 -10.033340 -273.0211 31 2.0000 -10.033329 -273.0208 32 2.0000 -10.028549 -272.8907 33 2.0000 -10.028544 -272.8906 34 2.0000 -10.027934 -272.8740 35 2.0000 -10.027930 -272.8738 36 2.0000 -10.026859 -272.8447 37 2.0000 -10.026852 -272.8445 38 2.0000 -10.025821 -272.8165 39 2.0000 -10.025819 -272.8164 40 2.0000 -10.025695 -272.8130 41 2.0000 -10.025685 -272.8128 42 2.0000 -10.025465 -272.8068 43 2.0000 -10.025464 -272.8067 44 2.0000 -10.023276 -272.7472 45 2.0000 -10.023268 -272.7470 46 2.0000 -10.022885 -272.7366 47 2.0000 -10.022865 -272.7360 48 2.0000 -10.022245 -272.7192 49 2.0000 -10.022224 -272.7186 50 2.0000 -10.021366 -272.6952 51 2.0000 -10.021360 -272.6951 52 2.0000 -10.020249 -272.6648 53 2.0000 -10.020244 -272.6647 54 2.0000 -10.020243 -272.6647 55 2.0000 -10.020239 -272.6646 56 2.0000 -10.020197 -272.6634 57 2.0000 -10.020186 -272.6631 58 2.0000 -10.019702 -272.6499 59 2.0000 -10.019691 -272.6496 60 2.0000 -10.019429 -272.6425 61 2.0000 -10.019425 -272.6424 62 2.0000 -10.018663 -272.6217 63 2.0000 -10.018657 -272.6215 64 2.0000 -10.017467 -272.5891 65 2.0000 -10.017455 -272.5888 66 2.0000 -10.016016 -272.5496 67 2.0000 -10.016008 -272.5494 68 2.0000 -10.015217 -272.5279 69 2.0000 -10.015210 -272.5277 70 2.0000 -10.014985 -272.5216 71 2.0000 -10.014982 -272.5215 72 2.0000 -10.011547 -272.4280 73 2.0000 -10.011532 -272.4276 74 2.0000 -6.463209 -175.8729 75 2.0000 -6.463193 -175.8724 76 2.0000 -6.459933 -175.7837 77 2.0000 -6.459917 -175.7833 78 2.0000 -4.607786 -125.3842 79 2.0000 -4.607770 -125.3838 80 2.0000 -4.607214 -125.3687 81 2.0000 -4.607197 -125.3682 82 2.0000 -4.605231 -125.3147 83 2.0000 -4.605214 -125.3143 84 2.0000 -4.604275 -125.2887 85 2.0000 -4.604260 -125.2883 86 2.0000 -4.603912 -125.2788 87 2.0000 -4.603896 -125.2784 88 2.0000 -4.602016 -125.2272 89 2.0000 -4.602000 -125.2268 90 2.0000 -1.963153 -53.4201 91 2.0000 -1.962974 -53.4152 92 2.0000 -1.179204 -32.0878 93 2.0000 -1.174157 -31.9504 94 2.0000 -1.164556 -31.6892 95 2.0000 -1.163879 -31.6708 96 2.0000 -1.162745 -31.6399 97 2.0000 -1.162055 -31.6211 98 2.0000 -0.870878 -23.6978 99 2.0000 -0.870724 -23.6936 100 2.0000 -0.814086 -22.1524 101 2.0000 -0.814079 -22.1522 102 2.0000 -0.794278 -21.6134 103 2.0000 -0.791829 -21.5468 104 2.0000 -0.791234 -21.5306 105 2.0000 -0.770913 -20.9776 106 2.0000 -0.770871 -20.9765 107 2.0000 -0.770527 -20.9671 108 2.0000 -0.770359 -20.9625 109 2.0000 -0.748161 -20.3585 110 2.0000 -0.748078 -20.3563 111 2.0000 -0.746496 -20.3132 112 2.0000 -0.746359 -20.3095 113 2.0000 -0.732216 -19.9246 114 2.0000 -0.732197 -19.9241 115 2.0000 -0.707904 -19.2630 116 2.0000 -0.707901 -19.2630 117 2.0000 -0.701302 -19.0834 118 2.0000 -0.701183 -19.0802 119 2.0000 -0.698919 -19.0186 120 2.0000 -0.698792 -19.0151 121 2.0000 -0.697404 -18.9773 122 2.0000 -0.695952 -18.9378 123 2.0000 -0.654697 -17.8152 124 2.0000 -0.654451 -17.8085 125 2.0000 -0.653343 -17.7784 126 2.0000 -0.653312 -17.7775 127 2.0000 -0.649757 -17.6808 128 2.0000 -0.649735 -17.6802 129 2.0000 -0.648417 -17.6443 130 2.0000 -0.648403 -17.6439 131 2.0000 -0.646221 -17.5846 132 2.0000 -0.646131 -17.5821 133 2.0000 -0.619563 -16.8592 134 2.0000 -0.619546 -16.8587 135 2.0000 -0.609325 -16.5806 136 2.0000 -0.609276 -16.5792 137 2.0000 -0.602914 -16.4061 138 2.0000 -0.602843 -16.4042 139 2.0000 -0.567315 -15.4374 140 2.0000 -0.567297 -15.4369 141 2.0000 -0.562856 -15.3161 142 2.0000 -0.562824 -15.3152 143 2.0000 -0.552815 -15.0429 144 2.0000 -0.551482 -15.0066 145 2.0000 -0.547831 -14.9072 146 2.0000 -0.546493 -14.8708 147 2.0000 -0.546307 -14.8658 148 2.0000 -0.545486 -14.8434 149 2.0000 -0.539425 -14.6785 150 2.0000 -0.539351 -14.6765 151 2.0000 -0.521298 -14.1853 152 2.0000 -0.521105 -14.1800 153 2.0000 -0.491804 -13.3827 154 2.0000 -0.491149 -13.3648 155 2.0000 -0.485692 -13.2163 156 2.0000 -0.485595 -13.2137 157 2.0000 -0.474174 -12.9029 158 2.0000 -0.472036 -12.8448 159 2.0000 -0.472013 -12.8441 160 2.0000 -0.440156 -11.9773 161 2.0000 -0.439653 -11.9636 162 2.0000 -0.436194 -11.8694 163 2.0000 -0.435939 -11.8625 164 2.0000 -0.434550 -11.8247 165 2.0000 -0.433479 -11.7956 166 2.0000 -0.431498 -11.7417 167 2.0000 -0.430708 -11.7202 168 2.0000 -0.426003 -11.5921 169 2.0000 -0.425672 -11.5831 170 2.0000 -0.424613 -11.5543 171 2.0000 -0.423418 -11.5218 172 2.0000 -0.421120 -11.4593 173 2.0000 -0.414684 -11.2841 174 2.0000 -0.414398 -11.2764 175 2.0000 -0.406554 -11.0629 176 2.0000 -0.406150 -11.0519 177 2.0000 -0.404804 -11.0153 178 2.0000 -0.404441 -11.0054 179 2.0000 -0.402754 -10.9595 180 2.0000 -0.401940 -10.9373 181 2.0000 -0.399164 -10.8618 182 2.0000 -0.398781 -10.8514 183 2.0000 -0.388702 -10.5771 184 2.0000 -0.387370 -10.5409 185 2.0000 -0.387171 -10.5355 186 2.0000 -0.384746 -10.4695 187 2.0000 -0.384675 -10.4675 188 2.0000 -0.383953 -10.4479 189 2.0000 -0.383516 -10.4360 190 2.0000 -0.381462 -10.3801 191 2.0000 -0.380026 -10.3410 192 2.0000 -0.379296 -10.3212 193 2.0000 -0.378977 -10.3125 194 2.0000 -0.377348 -10.2682 195 2.0000 -0.377220 -10.2647 196 2.0000 -0.376294 -10.2395 197 2.0000 -0.376246 -10.2382 198 2.0000 -0.368407 -10.0249 199 2.0000 -0.368090 -10.0162 200 2.0000 -0.367555 -10.0017 201 2.0000 -0.367294 -9.9946 202 2.0000 -0.365599 -9.9485 203 2.0000 -0.365523 -9.9464 204 2.0000 -0.358090 -9.7441 205 2.0000 -0.356590 -9.7033 206 2.0000 -0.356063 -9.6890 207 2.0000 -0.355126 -9.6635 208 2.0000 -0.354514 -9.6468 209 2.0000 -0.354111 -9.6359 210 2.0000 -0.353370 -9.6157 211 2.0000 -0.353258 -9.6126 212 2.0000 -0.349841 -9.5197 213 2.0000 -0.349663 -9.5148 214 2.0000 -0.348922 -9.4946 215 2.0000 -0.348802 -9.4914 216 2.0000 -0.341114 -9.2822 217 2.0000 -0.340765 -9.2727 218 2.0000 -0.339879 -9.2486 219 2.0000 -0.335930 -9.1411 220 2.0000 -0.334767 -9.1095 221 2.0000 -0.333691 -9.0802 222 2.0000 -0.331504 -9.0207 223 2.0000 -0.327094 -8.9007 224 2.0000 -0.324629 -8.8336 225 2.0000 -0.321749 -8.7552 226 2.0000 -0.320930 -8.7329 227 2.0000 -0.320058 -8.7092 228 2.0000 -0.318533 -8.6677 229 2.0000 -0.318353 -8.6628 230 2.0000 -0.318309 -8.6616 231 2.0000 -0.316193 -8.6040 232 2.0000 -0.315487 -8.5848 233 2.0000 -0.315052 -8.5730 234 2.0000 -0.313539 -8.5318 235 2.0000 -0.312897 -8.5144 236 2.0000 -0.310806 -8.4575 237 2.0000 -0.310343 -8.4449 238 2.0000 -0.308678 -8.3996 239 2.0000 -0.308048 -8.3824 240 2.0000 -0.307689 -8.3726 241 2.0000 -0.305768 -8.3204 242 2.0000 -0.305588 -8.3155 243 2.0000 -0.303674 -8.2634 244 2.0000 -0.303143 -8.2489 245 2.0000 -0.300994 -8.1905 246 2.0000 -0.296444 -8.0667 247 2.0000 -0.287342 -7.8190 248 2.0000 -0.284344 -7.7374 249 2.0000 -0.277454 -7.5499 250 2.0000 -0.277062 -7.5393 251 2.0000 -0.270629 -7.3642 252 2.0000 -0.270489 -7.3604 253 2.0000 -0.266304 -7.2465 254 2.0000 -0.265628 -7.2281 255 2.0000 -0.264883 -7.2078 256 2.0000 -0.261438 -7.1141 257 2.0000 -0.261158 -7.1065 258 2.0000 -0.257713 -7.0127 259 2.0000 -0.254355 -6.9213 260 2.0000 -0.254108 -6.9146 261 2.0000 -0.235343 -6.4040 262 2.0000 -0.235055 -6.3962 263 2.0000 -0.226660 -6.1677 264 2.0000 -0.226209 -6.1555 265 2.0000 -0.213343 -5.8054 266 2.0000 -0.212743 -5.7890 267 2.0000 -0.209888 -5.7113 268 2.0000 -0.208213 -5.6658 269 2.0000 -0.200396 -5.4530 270 2.0000 -0.198451 -5.4001 271 2.0000 -0.148629 -4.0444 272 2.0000 -0.146311 -3.9813 273 2.0000 -0.106583 -2.9003 274 2.0000 -0.100438 -2.7331 275 0.0000 -0.047570 -1.2945 276 0.0000 -0.042225 -1.1490 277 0.0000 -0.040985 -1.1153 278 0.0000 -0.035299 -0.9605 279 0.0000 -0.033536 -0.9126 280 0.0000 -0.028379 -0.7722 281 0.0000 -0.018558 -0.5050 282 0.0000 -0.014229 -0.3872 283 0.0000 -0.009525 -0.2592 284 0.0000 -0.004191 -0.1140 285 0.0000 -0.001139 -0.0310 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 Sc: 0.941923 1 P : 0.050681 2 N : -0.051429 3 C : -0.173018 4 P : 0.069901 5 C : 0.113551 6 C : -0.274659 7 H : 0.156489 8 C : 0.221869 9 C : -0.215341 10 H : 0.147834 11 C : -0.265646 12 H : 0.157516 13 C : -0.562227 14 H : 0.166992 15 H : 0.150586 16 H : 0.150264 17 C : 0.027604 18 C : -0.160059 19 C : -0.307186 20 H : 0.147762 21 C : 0.218465 22 C : -0.238950 23 H : 0.145285 24 C : -0.272264 25 H : 0.165884 26 C : -0.571839 27 H : 0.154799 28 H : 0.148670 29 H : 0.155502 30 C : -0.080946 31 H : 0.173644 32 C : -0.546015 33 H : 0.159622 34 H : 0.170072 35 H : 0.155309 36 C : -0.524922 37 H : 0.150840 38 H : 0.149118 39 H : 0.175621 40 C : -0.085548 41 H : 0.188334 42 C : -0.514091 43 H : 0.175084 44 H : 0.153505 45 H : 0.148609 46 C : -0.510954 47 H : 0.163539 48 H : 0.146193 49 H : 0.154260 50 C : 0.017111 51 H : 0.163578 52 C : -0.573261 53 H : 0.180310 54 H : 0.179610 55 H : 0.151161 56 C : -0.534734 57 H : 0.150078 58 H : 0.153828 59 H : 0.183015 60 C : -0.105706 61 H : 0.170065 62 C : -0.546946 63 H : 0.176650 64 H : 0.149977 65 H : 0.168177 66 C : -0.519123 67 H : 0.181078 68 H : 0.153548 69 H : 0.157497 70 C : -0.316311 71 H : 0.196340 72 C : -0.429216 73 H : 0.179048 74 C : -0.309673 75 H : 0.223181 76 C : -0.315961 77 H : 0.196490 78 C : -0.429125 79 H : 0.179143 80 C : -0.309414 81 H : 0.223323 82 Sc: 0.941709 83 P : 0.050549 84 N : -0.051585 85 C : -0.172894 86 P : 0.070101 87 C : 0.113606 88 C : -0.274540 89 H : 0.156478 90 C : 0.221741 91 C : -0.215523 92 H : 0.147831 93 C : -0.265542 94 H : 0.157530 95 C : -0.562251 96 H : 0.166998 97 H : 0.150579 98 H : 0.150271 99 C : 0.027324 100 C : -0.159472 101 C : -0.307156 102 H : 0.147761 103 C : 0.218444 104 C : -0.238841 105 H : 0.145284 106 C : -0.272367 107 H : 0.165878 108 C : -0.571874 109 H : 0.154899 110 H : 0.148674 111 H : 0.155409 112 C : -0.080779 113 H : 0.173604 114 C : -0.545946 115 H : 0.159640 116 H : 0.170017 117 H : 0.155296 118 C : -0.524953 119 H : 0.150839 120 H : 0.149130 121 H : 0.175628 122 C : -0.085566 123 H : 0.188327 124 C : -0.514016 125 H : 0.175092 126 H : 0.153509 127 H : 0.148592 128 C : -0.510948 129 H : 0.163532 130 H : 0.146208 131 H : 0.154261 132 C : 0.016754 133 H : 0.163568 134 C : -0.573426 135 H : 0.180291 136 H : 0.179719 137 H : 0.151204 138 C : -0.534607 139 H : 0.150098 140 H : 0.153814 141 H : 0.182975 142 C : -0.106034 143 H : 0.170070 144 C : -0.546906 145 H : 0.176650 146 H : 0.149989 147 H : 0.168127 148 C : -0.518759 149 H : 0.181007 150 H : 0.153541 151 H : 0.157456 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 Scs : 6.438501 s : 6.438501 pz : 4.027284 p : 12.088695 px : 3.999073 py : 4.062338 dz2 : 0.329910 d : 1.530881 dxz : 0.253203 dyz : 0.395708 dx2y2 : 0.219559 dxy : 0.332501 1 P s : 5.815566 s : 5.815566 pz : 2.823457 p : 8.893774 px : 2.996960 py : 3.073357 dz2 : 0.049886 d : 0.239979 dxz : 0.052592 dyz : 0.048013 dx2y2 : 0.051767 dxy : 0.037721 2 N s : 3.270685 s : 3.270685 pz : 1.478568 p : 3.664285 px : 1.236653 py : 0.949065 dz2 : 0.015315 d : 0.116458 dxz : 0.014932 dyz : 0.017302 dx2y2 : 0.041832 dxy : 0.027077 3 C s : 3.259536 s : 3.259536 pz : 0.934954 p : 2.847019 px : 0.978234 py : 0.933832 dz2 : 0.016460 d : 0.066463 dxz : 0.007355 dyz : 0.022818 dx2y2 : 0.009848 dxy : 0.009982 4 P s : 5.713626 s : 5.713626 pz : 2.862571 p : 8.965064 px : 3.000457 py : 3.102037 dz2 : 0.044732 d : 0.251409 dxz : 0.046615 dyz : 0.065850 dx2y2 : 0.049508 dxy : 0.044702 5 C s : 3.170621 s : 3.170621 pz : 0.853706 p : 2.674465 px : 0.989824 py : 0.830935 dz2 : 0.008464 d : 0.041362 dxz : 0.003805 dyz : 0.014609 dx2y2 : 0.006764 dxy : 0.007720 6 C s : 3.166792 s : 3.166792 pz : 0.988159 p : 3.068645 px : 1.020067 py : 1.060418 dz2 : 0.009841 d : 0.039222 dxz : 0.005335 dyz : 0.013923 dx2y2 : 0.005457 dxy : 0.004666 7 H s : 0.823904 s : 0.823904 pz : 0.006580 p : 0.019608 px : 0.004600 py : 0.008428 8 C s : 3.099869 s : 3.099869 pz : 0.863539 p : 2.629472 px : 0.974620 py : 0.791313 dz2 : 0.012483 d : 0.048790 dxz : 0.006955 dyz : 0.015812 dx2y2 : 0.006969 dxy : 0.006571 9 C s : 3.198372 s : 3.198372 pz : 1.043544 p : 2.978132 px : 1.002509 py : 0.932079 dz2 : 0.009632 d : 0.038838 dxz : 0.002584 dyz : 0.012119 dx2y2 : 0.006947 dxy : 0.007556 10 H s : 0.832986 s : 0.832986 pz : 0.011422 p : 0.019180 px : 0.004434 py : 0.003324 11 C s : 3.227615 s : 3.227615 pz : 0.987439 p : 3.000292 px : 1.024835 py : 0.988018 dz2 : 0.010132 d : 0.037738 dxz : 0.004887 dyz : 0.012536 dx2y2 : 0.005526 dxy : 0.004657 12 H s : 0.823220 s : 0.823220 pz : 0.006287 p : 0.019264 px : 0.004451 py : 0.008525 13 C s : 3.380399 s : 3.380399 pz : 1.089520 p : 3.153200 px : 1.105350 py : 0.958330 dz2 : 0.003258 d : 0.028629 dxz : 0.005536 dyz : 0.007573 dx2y2 : 0.007709 dxy : 0.004552 14 H s : 0.815046 s : 0.815046 pz : 0.004399 p : 0.017962 px : 0.009574 py : 0.003989 15 H s : 0.831461 s : 0.831461 pz : 0.008030 p : 0.017953 px : 0.006426 py : 0.003497 16 H s : 0.831804 s : 0.831804 pz : 0.006875 p : 0.017932 px : 0.004249 py : 0.006808 17 C s : 3.202800 s : 3.202800 pz : 0.920006 p : 2.700959 px : 0.946331 py : 0.834623 dz2 : 0.005713 d : 0.068637 dxz : 0.013248 dyz : 0.009465 dx2y2 : 0.021319 dxy : 0.018892 18 C s : 3.302304 s : 3.302304 pz : 1.087745 p : 2.817528 px : 0.810198 py : 0.919585 dz2 : 0.003853 d : 0.040227 dxz : 0.004912 dyz : 0.006438 dx2y2 : 0.013820 dxy : 0.011203 19 C s : 3.155810 s : 3.155810 pz : 1.002727 p : 3.110892 px : 1.008313 py : 1.099851 dz2 : 0.003285 d : 0.040484 dxz : 0.009105 dyz : 0.003751 dx2y2 : 0.013104 dxy : 0.011238 20 H s : 0.832719 s : 0.832719 pz : 0.005437 p : 0.019519 px : 0.003279 py : 0.010803 21 C s : 3.094636 s : 3.094636 pz : 0.984380 p : 2.638607 px : 0.822733 py : 0.831494 dz2 : 0.004703 d : 0.048292 dxz : 0.007874 dyz : 0.006592 dx2y2 : 0.015047 dxy : 0.014076 22 C s : 3.227110 s : 3.227110 pz : 0.989910 p : 2.972118 px : 1.046729 py : 0.935479 dz2 : 0.003985 d : 0.039722 dxz : 0.004962 dyz : 0.007013 dx2y2 : 0.012122 dxy : 0.011640 23 H s : 0.835692 s : 0.835692 pz : 0.004670 p : 0.019023 px : 0.009888 py : 0.004465 24 C s : 3.241157 s : 3.241157 pz : 1.059273 p : 2.994243 px : 0.897571 py : 1.037399 dz2 : 0.003246 d : 0.036865 dxz : 0.007082 dyz : 0.003469 dx2y2 : 0.012415 dxy : 0.010654 25 H s : 0.813859 s : 0.813859 pz : 0.005538 p : 0.020257 px : 0.003294 py : 0.011425 26 C s : 3.384525 s : 3.384525 pz : 1.095418 p : 3.158331 px : 1.005891 py : 1.057023 dz2 : 0.004110 d : 0.028983 dxz : 0.008289 dyz : 0.003723 dx2y2 : 0.006003 dxy : 0.006859 27 H s : 0.827235 s : 0.827235 pz : 0.009072 p : 0.017966 px : 0.005156 py : 0.003738 28 H s : 0.833457 s : 0.833457 pz : 0.004659 p : 0.017872 px : 0.003674 py : 0.009539 29 H s : 0.826534 s : 0.826534 pz : 0.006412 p : 0.017963 px : 0.006795 py : 0.004756 30 C s : 3.074804 s : 3.074804 pz : 0.932871 p : 2.964881 px : 0.997823 py : 1.034188 dz2 : 0.011123 d : 0.041260 dxz : 0.007531 dyz : 0.006803 dx2y2 : 0.006016 dxy : 0.009788 31 H s : 0.808259 s : 0.808259 pz : 0.003693 p : 0.018096 px : 0.007142 py : 0.007261 32 C s : 3.370101 s : 3.370101 pz : 1.093756 p : 3.147530 px : 0.963043 py : 1.090731 dz2 : 0.008118 d : 0.028384 dxz : 0.004065 dyz : 0.002903 dx2y2 : 0.005628 dxy : 0.007670 33 H s : 0.822061 s : 0.822061 pz : 0.004024 p : 0.018317 px : 0.007514 py : 0.006780 34 H s : 0.811405 s : 0.811405 pz : 0.011280 p : 0.018523 px : 0.003577 py : 0.003666 35 H s : 0.826854 s : 0.826854 pz : 0.004601 p : 0.017838 px : 0.003974 py : 0.009263 36 C s : 3.378287 s : 3.378287 pz : 0.921064 p : 3.118126 px : 1.091035 py : 1.106027 dz2 : 0.007732 d : 0.028510 dxz : 0.006085 dyz : 0.006104 dx2y2 : 0.003298 dxy : 0.005290 37 H s : 0.831270 s : 0.831270 pz : 0.004936 p : 0.017890 px : 0.004719 py : 0.008234 38 H s : 0.832518 s : 0.832518 pz : 0.004877 p : 0.018364 px : 0.009455 py : 0.004032 39 H s : 0.806573 s : 0.806573 pz : 0.003736 p : 0.017806 px : 0.006155 py : 0.007915 40 C s : 3.099935 s : 3.099935 pz : 1.036035 p : 2.944215 px : 0.978960 py : 0.929220 dz2 : 0.007732 d : 0.041398 dxz : 0.005958 dyz : 0.011288 dx2y2 : 0.008219 dxy : 0.008201 41 H s : 0.792775 s : 0.792775 pz : 0.008312 p : 0.018891 px : 0.004850 py : 0.005729 42 C s : 3.367918 s : 3.367918 pz : 1.090649 p : 3.117432 px : 1.055133 py : 0.971650 dz2 : 0.004838 d : 0.028742 dxz : 0.001846 dyz : 0.009046 dx2y2 : 0.007469 dxy : 0.005543 43 H s : 0.806837 s : 0.806837 pz : 0.008721 p : 0.018079 px : 0.003579 py : 0.005780 44 H s : 0.828571 s : 0.828571 pz : 0.003859 p : 0.017924 px : 0.010261 py : 0.003804 45 H s : 0.833363 s : 0.833363 pz : 0.007874 p : 0.018028 px : 0.004289 py : 0.005865 46 C s : 3.361696 s : 3.361696 pz : 0.973213 p : 3.120710 px : 1.107932 py : 1.039565 dz2 : 0.007511 d : 0.028547 dxz : 0.004025 dyz : 0.007120 dx2y2 : 0.004545 dxy : 0.005346 47 H s : 0.818076 s : 0.818076 pz : 0.003612 p : 0.018385 px : 0.005719 py : 0.009054 48 H s : 0.835646 s : 0.835646 pz : 0.008497 p : 0.018161 px : 0.004648 py : 0.005016 49 H s : 0.827863 s : 0.827863 pz : 0.003812 p : 0.017876 px : 0.009943 py : 0.004122 50 C s : 3.001260 s : 3.001260 pz : 0.969453 p : 2.940015 px : 1.072787 py : 0.897775 dz2 : 0.009225 d : 0.041614 dxz : 0.004245 dyz : 0.011081 dx2y2 : 0.010111 dxy : 0.006952 51 H s : 0.818334 s : 0.818334 pz : 0.003780 p : 0.018087 px : 0.010766 py : 0.003541 52 C s : 3.399251 s : 3.399251 pz : 0.972774 p : 3.145684 px : 1.107850 py : 1.065059 dz2 : 0.007542 d : 0.028326 dxz : 0.003983 dyz : 0.007119 dx2y2 : 0.005535 dxy : 0.004147 53 H s : 0.801541 s : 0.801541 pz : 0.003596 p : 0.018148 px : 0.010772 py : 0.003780 54 H s : 0.801802 s : 0.801802 pz : 0.003465 p : 0.018588 px : 0.005162 py : 0.009962 55 H s : 0.830972 s : 0.830972 pz : 0.007858 p : 0.017867 px : 0.004622 py : 0.005387 56 C s : 3.379374 s : 3.379374 pz : 1.097357 p : 3.126771 px : 1.053750 py : 0.975664 dz2 : 0.004943 d : 0.028589 dxz : 0.001575 dyz : 0.009142 dx2y2 : 0.008030 dxy : 0.004899 57 H s : 0.831989 s : 0.831989 pz : 0.008157 p : 0.017933 px : 0.004183 py : 0.005592 58 H s : 0.827987 s : 0.827987 pz : 0.008442 p : 0.018184 px : 0.003821 py : 0.005921 59 H s : 0.798901 s : 0.798901 pz : 0.003661 p : 0.018083 px : 0.010800 py : 0.003622 60 C s : 3.092862 s : 3.092862 pz : 0.987706 p : 2.971056 px : 0.975872 py : 1.007478 dz2 : 0.008145 d : 0.041788 dxz : 0.007077 dyz : 0.009834 dx2y2 : 0.005976 dxy : 0.010755 61 H s : 0.811792 s : 0.811792 pz : 0.004226 p : 0.018143 px : 0.006456 py : 0.007461 62 C s : 3.383340 s : 3.383340 pz : 0.990826 p : 3.135111 px : 1.081351 py : 1.062934 dz2 : 0.006241 d : 0.028495 dxz : 0.003930 dyz : 0.008462 dx2y2 : 0.002961 dxy : 0.006902 63 H s : 0.805152 s : 0.805152 pz : 0.003811 p : 0.018198 px : 0.009423 py : 0.004964 64 H s : 0.832137 s : 0.832137 pz : 0.008001 p : 0.017886 px : 0.003738 py : 0.006148 65 H s : 0.813865 s : 0.813865 pz : 0.004060 p : 0.017957 px : 0.006321 py : 0.007576 66 C s : 3.365714 s : 3.365714 pz : 1.095274 p : 3.124860 px : 0.950633 py : 1.078952 dz2 : 0.003800 d : 0.028549 dxz : 0.004643 dyz : 0.007815 dx2y2 : 0.004064 dxy : 0.008227 67 H s : 0.800973 s : 0.800973 pz : 0.003983 p : 0.017949 px : 0.006735 py : 0.007231 68 H s : 0.828577 s : 0.828577 pz : 0.007919 p : 0.017875 px : 0.003519 py : 0.006437 69 H s : 0.824450 s : 0.824450 pz : 0.007853 p : 0.018053 px : 0.004691 py : 0.005510 70 C s : 3.180171 s : 3.180171 pz : 0.992705 p : 3.096581 px : 1.175731 py : 0.928145 dz2 : 0.008880 d : 0.039560 dxz : 0.006524 dyz : 0.010888 dx2y2 : 0.004981 dxy : 0.008287 71 H s : 0.782889 s : 0.782889 pz : 0.008689 p : 0.020771 px : 0.005710 py : 0.006372 72 C s : 3.322948 s : 3.322948 pz : 1.036330 p : 3.066366 px : 1.154990 py : 0.875047 dz2 : 0.008400 d : 0.039902 dxz : 0.004719 dyz : 0.010856 dx2y2 : 0.005285 dxy : 0.010641 73 H s : 0.800551 s : 0.800551 pz : 0.010454 p : 0.020401 px : 0.005635 py : 0.004311 74 C s : 3.151957 s : 3.151957 pz : 0.809870 p : 3.117896 px : 1.143895 py : 1.164131 dz2 : 0.009516 d : 0.039820 dxz : 0.011314 dyz : 0.010797 dx2y2 : 0.004566 dxy : 0.003626 75 H s : 0.756119 s : 0.756119 pz : 0.003203 p : 0.020700 px : 0.005625 py : 0.011872 76 C s : 3.179627 s : 3.179627 pz : 0.992867 p : 3.096768 px : 1.175624 py : 0.928277 dz2 : 0.008880 d : 0.039565 dxz : 0.006523 dyz : 0.010891 dx2y2 : 0.004981 dxy : 0.008290 77 H s : 0.782738 s : 0.782738 pz : 0.008690 p : 0.020772 px : 0.005709 py : 0.006373 78 C s : 3.322646 s : 3.322646 pz : 1.036315 p : 3.066573 px : 1.155156 py : 0.875102 dz2 : 0.008398 d : 0.039906 dxz : 0.004723 dyz : 0.010857 dx2y2 : 0.005285 dxy : 0.010644 79 H s : 0.800458 s : 0.800458 pz : 0.010453 p : 0.020399 px : 0.005635 py : 0.004311 80 C s : 3.151636 s : 3.151636 pz : 0.809894 p : 3.117955 px : 1.143684 py : 1.164377 dz2 : 0.009517 d : 0.039822 dxz : 0.011316 dyz : 0.010798 dx2y2 : 0.004565 dxy : 0.003626 81 H s : 0.755977 s : 0.755977 pz : 0.003203 p : 0.020700 px : 0.005624 py : 0.011873 82 Scs : 6.438382 s : 6.438382 pz : 4.026675 p : 12.088948 px : 3.999909 py : 4.062364 dz2 : 0.329624 d : 1.530961 dxz : 0.253404 dyz : 0.395894 dx2y2 : 0.219424 dxy : 0.332615 83 P s : 5.815626 s : 5.815626 pz : 2.823627 p : 8.893868 px : 2.996708 py : 3.073533 dz2 : 0.049975 d : 0.239957 dxz : 0.052467 dyz : 0.047992 dx2y2 : 0.051847 dxy : 0.037676 84 N s : 3.270833 s : 3.270833 pz : 1.478379 p : 3.664235 px : 1.236220 py : 0.949636 dz2 : 0.015291 d : 0.116517 dxz : 0.015019 dyz : 0.017307 dx2y2 : 0.041794 dxy : 0.027106 85 C s : 3.259461 s : 3.259461 pz : 0.935122 p : 2.846967 px : 0.978147 py : 0.933697 dz2 : 0.016476 d : 0.066466 dxz : 0.007361 dyz : 0.022819 dx2y2 : 0.009840 dxy : 0.009969 86 P s : 5.713837 s : 5.713837 pz : 2.862824 p : 8.964667 px : 3.000088 py : 3.101754 dz2 : 0.044710 d : 0.251395 dxz : 0.046672 dyz : 0.065812 dx2y2 : 0.049442 dxy : 0.044760 87 C s : 3.170546 s : 3.170546 pz : 0.853390 p : 2.674485 px : 0.989960 py : 0.831135 dz2 : 0.008472 d : 0.041363 dxz : 0.003803 dyz : 0.014616 dx2y2 : 0.006761 dxy : 0.007712 88 C s : 3.167018 s : 3.167018 pz : 0.987702 p : 3.068301 px : 1.020309 py : 1.060290 dz2 : 0.009853 d : 0.039221 dxz : 0.005338 dyz : 0.013930 dx2y2 : 0.005447 dxy : 0.004652 89 H s : 0.823914 s : 0.823914 pz : 0.006577 p : 0.019608 px : 0.004599 py : 0.008432 90 C s : 3.099853 s : 3.099853 pz : 0.863500 p : 2.629616 px : 0.974666 py : 0.791450 dz2 : 0.012498 d : 0.048790 dxz : 0.006954 dyz : 0.015817 dx2y2 : 0.006959 dxy : 0.006562 91 C s : 3.198323 s : 3.198323 pz : 1.043687 p : 2.978361 px : 1.002493 py : 0.932182 dz2 : 0.009649 d : 0.038839 dxz : 0.002575 dyz : 0.012120 dx2y2 : 0.006943 dxy : 0.007552 92 H s : 0.832988 s : 0.832988 pz : 0.011432 p : 0.019181 px : 0.004426 py : 0.003322 93 C s : 3.227469 s : 3.227469 pz : 0.987486 p : 3.000336 px : 1.024726 py : 0.988124 dz2 : 0.010146 d : 0.037737 dxz : 0.004888 dyz : 0.012541 dx2y2 : 0.005518 dxy : 0.004645 94 H s : 0.823206 s : 0.823206 pz : 0.006284 p : 0.019264 px : 0.004450 py : 0.008529 95 C s : 3.380436 s : 3.380436 pz : 1.089351 p : 3.153187 px : 1.105364 py : 0.958471 dz2 : 0.003303 d : 0.028629 dxz : 0.005492 dyz : 0.007559 dx2y2 : 0.007710 dxy : 0.004565 96 H s : 0.815041 s : 0.815041 pz : 0.004376 p : 0.017962 px : 0.009598 py : 0.003987 97 H s : 0.831468 s : 0.831468 pz : 0.008071 p : 0.017953 px : 0.006386 py : 0.003496 98 H s : 0.831796 s : 0.831796 pz : 0.006854 p : 0.017933 px : 0.004264 py : 0.006815 99 C s : 3.202954 s : 3.202954 pz : 0.919895 p : 2.701081 px : 0.946537 py : 0.834650 dz2 : 0.005724 d : 0.068641 dxz : 0.013249 dyz : 0.009475 dx2y2 : 0.021316 dxy : 0.018877 100 C s : 3.302059 s : 3.302059 pz : 1.087489 p : 2.817185 px : 0.810074 py : 0.919621 dz2 : 0.003851 d : 0.040228 dxz : 0.004926 dyz : 0.006445 dx2y2 : 0.013810 dxy : 0.011197 101 C s : 3.155685 s : 3.155685 pz : 1.002624 p : 3.110986 px : 1.008577 py : 1.099784 dz2 : 0.003295 d : 0.040485 dxz : 0.009104 dyz : 0.003764 dx2y2 : 0.013095 dxy : 0.011227 102 H s : 0.832720 s : 0.832720 pz : 0.005441 p : 0.019519 px : 0.003278 py : 0.010800 103 C s : 3.094628 s : 3.094628 pz : 0.984349 p : 2.638636 px : 0.822868 py : 0.831419 dz2 : 0.004714 d : 0.048292 dxz : 0.007872 dyz : 0.006604 dx2y2 : 0.015032 dxy : 0.014070 104 C s : 3.227119 s : 3.227119 pz : 0.990020 p : 2.972000 px : 1.046587 py : 0.935393 dz2 : 0.003978 d : 0.039721 dxz : 0.004981 dyz : 0.007014 dx2y2 : 0.012114 dxy : 0.011635 105 H s : 0.835693 s : 0.835693 pz : 0.004683 p : 0.019023 px : 0.009874 py : 0.004466 106 C s : 3.241226 s : 3.241226 pz : 1.059232 p : 2.994276 px : 0.897725 py : 1.037318 dz2 : 0.003249 d : 0.036865 dxz : 0.007089 dyz : 0.003477 dx2y2 : 0.012404 dxy : 0.010648 107 H s : 0.813867 s : 0.813867 pz : 0.005540 p : 0.020255 px : 0.003293 py : 0.011422 108 C s : 3.384560 s : 3.384560 pz : 1.095637 p : 3.158330 px : 1.005748 py : 1.056945 dz2 : 0.004130 d : 0.028984 dxz : 0.008221 dyz : 0.003758 dx2y2 : 0.005998 dxy : 0.006877 109 H s : 0.827135 s : 0.827135 pz : 0.009100 p : 0.017966 px : 0.005121 py : 0.003745 110 H s : 0.833453 s : 0.833453 pz : 0.004681 p : 0.017872 px : 0.003670 py : 0.009522 111 H s : 0.826627 s : 0.826627 pz : 0.006367 p : 0.017964 px : 0.006831 py : 0.004765 112 C s : 3.074739 s : 3.074739 pz : 0.933110 p : 2.964779 px : 0.997419 py : 1.034249 dz2 : 0.011122 d : 0.041261 dxz : 0.007525 dyz : 0.006805 dx2y2 : 0.006038 dxy : 0.009772 113 H s : 0.808299 s : 0.808299 pz : 0.003703 p : 0.018097 px : 0.007128 py : 0.007266 114 C s : 3.370022 s : 3.370022 pz : 1.093997 p : 3.147539 px : 0.962679 py : 1.090864 dz2 : 0.008104 d : 0.028385 dxz : 0.004071 dyz : 0.002905 dx2y2 : 0.005639 dxy : 0.007665 115 H s : 0.822045 s : 0.822045 pz : 0.004033 p : 0.018315 px : 0.007495 py : 0.006787 116 H s : 0.811460 s : 0.811460 pz : 0.011280 p : 0.018523 px : 0.003577 py : 0.003666 117 H s : 0.826866 s : 0.826866 pz : 0.004604 p : 0.017838 px : 0.003972 py : 0.009262 118 C s : 3.378312 s : 3.378312 pz : 0.920881 p : 3.118131 px : 1.091154 py : 1.106096 dz2 : 0.007737 d : 0.028510 dxz : 0.006063 dyz : 0.006123 dx2y2 : 0.003325 dxy : 0.005262 119 H s : 0.831271 s : 0.831271 pz : 0.004940 p : 0.017890 px : 0.004713 py : 0.008237 120 H s : 0.832505 s : 0.832505 pz : 0.004858 p : 0.018365 px : 0.009477 py : 0.004030 121 H s : 0.806567 s : 0.806567 pz : 0.003745 p : 0.017805 px : 0.006144 py : 0.007916 122 C s : 3.099973 s : 3.099973 pz : 1.036118 p : 2.944195 px : 0.978800 py : 0.929277 dz2 : 0.007752 d : 0.041399 dxz : 0.005927 dyz : 0.011288 dx2y2 : 0.008236 dxy : 0.008196 123 H s : 0.792782 s : 0.792782 pz : 0.008319 p : 0.018891 px : 0.004838 py : 0.005733 124 C s : 3.367878 s : 3.367878 pz : 1.090628 p : 3.117396 px : 1.055302 py : 0.971466 dz2 : 0.004857 d : 0.028741 dxz : 0.001817 dyz : 0.009046 dx2y2 : 0.007486 dxy : 0.005536 125 H s : 0.806829 s : 0.806829 pz : 0.008726 p : 0.018080 px : 0.003581 py : 0.005773 126 H s : 0.828567 s : 0.828567 pz : 0.003852 p : 0.017924 px : 0.010270 py : 0.003802 127 H s : 0.833380 s : 0.833380 pz : 0.007879 p : 0.018028 px : 0.004280 py : 0.005870 128 C s : 3.361691 s : 3.361691 pz : 0.973084 p : 3.120710 px : 1.107952 py : 1.039674 dz2 : 0.007539 d : 0.028548 dxz : 0.003994 dyz : 0.007117 dx2y2 : 0.004560 dxy : 0.005338 129 H s : 0.818084 s : 0.818084 pz : 0.003608 p : 0.018384 px : 0.005717 py : 0.009059 130 H s : 0.835631 s : 0.835631 pz : 0.008505 p : 0.018161 px : 0.004638 py : 0.005018 131 H s : 0.827863 s : 0.827863 pz : 0.003804 p : 0.017877 px : 0.009953 py : 0.004119 132 C s : 3.001610 s : 3.001610 pz : 0.969537 p : 2.940023 px : 1.072820 py : 0.897666 dz2 : 0.009220 d : 0.041613 dxz : 0.004262 dyz : 0.011078 dx2y2 : 0.010109 dxy : 0.006944 133 H s : 0.818343 s : 0.818343 pz : 0.003784 p : 0.018089 px : 0.010765 py : 0.003540 134 C s : 3.399368 s : 3.399368 pz : 0.972455 p : 3.145732 px : 1.107959 py : 1.065319 dz2 : 0.007529 d : 0.028326 dxz : 0.004015 dyz : 0.007110 dx2y2 : 0.005539 dxy : 0.004133 135 H s : 0.801561 s : 0.801561 pz : 0.003602 p : 0.018148 px : 0.010770 py : 0.003776 136 H s : 0.801690 s : 0.801690 pz : 0.003465 p : 0.018591 px : 0.005154 py : 0.009972 137 H s : 0.830929 s : 0.830929 pz : 0.007842 p : 0.017867 px : 0.004635 py : 0.005390 138 C s : 3.379328 s : 3.379328 pz : 1.097287 p : 3.126690 px : 1.053849 py : 0.975554 dz2 : 0.004936 d : 0.028589 dxz : 0.001588 dyz : 0.009138 dx2y2 : 0.008028 dxy : 0.004899 139 H s : 0.831969 s : 0.831969 pz : 0.008142 p : 0.017933 px : 0.004192 py : 0.005599 140 H s : 0.828000 s : 0.828000 pz : 0.008455 p : 0.018185 px : 0.003818 py : 0.005913 141 H s : 0.798942 s : 0.798942 pz : 0.003664 p : 0.018082 px : 0.010797 py : 0.003621 142 C s : 3.093070 s : 3.093070 pz : 0.987861 p : 2.971176 px : 0.975821 py : 1.007493 dz2 : 0.008128 d : 0.041788 dxz : 0.007095 dyz : 0.009835 dx2y2 : 0.005971 dxy : 0.010759 143 H s : 0.811787 s : 0.811787 pz : 0.004230 p : 0.018143 px : 0.006452 py : 0.007461 144 C s : 3.383314 s : 3.383314 pz : 0.991206 p : 3.135096 px : 1.081115 py : 1.062775 dz2 : 0.006219 d : 0.028496 dxz : 0.003952 dyz : 0.008459 dx2y2 : 0.002956 dxy : 0.006910 145 H s : 0.805153 s : 0.805153 pz : 0.003819 p : 0.018197 px : 0.009413 py : 0.004966 146 H s : 0.832124 s : 0.832124 pz : 0.008003 p : 0.017886 px : 0.003742 py : 0.006142 147 H s : 0.813916 s : 0.813916 pz : 0.004064 p : 0.017957 px : 0.006318 py : 0.007575 148 C s : 3.365525 s : 3.365525 pz : 1.095001 p : 3.124685 px : 0.950858 py : 1.078826 dz2 : 0.003794 d : 0.028549 dxz : 0.004654 dyz : 0.007817 dx2y2 : 0.004052 dxy : 0.008231 149 H s : 0.801044 s : 0.801044 pz : 0.003983 p : 0.017949 px : 0.006734 py : 0.007232 150 H s : 0.828584 s : 0.828584 pz : 0.007929 p : 0.017875 px : 0.003521 py : 0.006426 151 H s : 0.824490 s : 0.824490 pz : 0.007835 p : 0.018054 px : 0.004698 py : 0.005520 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 Sc: 0.214385 1 P : 0.467321 2 N : -0.819482 3 C : 0.134050 4 P : 0.501143 5 C : -0.150108 6 C : -0.168760 7 H : 0.170775 8 C : -0.114643 9 C : -0.159825 10 H : 0.168863 11 C : -0.139095 12 H : 0.179770 13 C : -0.395000 14 H : 0.162669 15 H : 0.160119 16 H : 0.159043 17 C : 0.150380 18 C : -0.191081 19 C : -0.157854 20 H : 0.166716 21 C : -0.142459 22 C : -0.148529 23 H : 0.168265 24 C : -0.171340 25 H : 0.183309 26 C : -0.396568 27 H : 0.159474 28 H : 0.156186 29 H : 0.159142 30 C : -0.321505 31 H : 0.167198 32 C : -0.421031 33 H : 0.160600 34 H : 0.162658 35 H : 0.153981 36 C : -0.414671 37 H : 0.155471 38 H : 0.153201 39 H : 0.160707 40 C : -0.310083 41 H : 0.197920 42 C : -0.411583 43 H : 0.163122 44 H : 0.156723 45 H : 0.151547 46 C : -0.416014 47 H : 0.162748 48 H : 0.150742 49 H : 0.156448 50 C : -0.315231 51 H : 0.170084 52 C : -0.409419 53 H : 0.167257 54 H : 0.167457 55 H : 0.152521 56 C : -0.416116 57 H : 0.156206 58 H : 0.153200 59 H : 0.164397 60 C : -0.323016 61 H : 0.165338 62 C : -0.416395 63 H : 0.164965 64 H : 0.154258 65 H : 0.158036 66 C : -0.415120 67 H : 0.164586 68 H : 0.155202 69 H : 0.155196 70 C : -0.263211 71 H : 0.177518 72 C : -0.238528 73 H : 0.185387 74 C : -0.260328 75 H : 0.180694 76 C : -0.263159 77 H : 0.177525 78 C : -0.238439 79 H : 0.185422 80 C : -0.260276 81 H : 0.180704 82 Sc: 0.214454 83 P : 0.467211 84 N : -0.819554 85 C : 0.134072 86 P : 0.501107 87 C : -0.150079 88 C : -0.168762 89 H : 0.170778 90 C : -0.114659 91 C : -0.159857 92 H : 0.168856 93 C : -0.139137 94 H : 0.179771 95 C : -0.395004 96 H : 0.162662 97 H : 0.160105 98 H : 0.159062 99 C : 0.150396 100 C : -0.191061 101 C : -0.157837 102 H : 0.166713 103 C : -0.142451 104 C : -0.148521 105 H : 0.168267 106 C : -0.171317 107 H : 0.183302 108 C : -0.396565 109 H : 0.159480 110 H : 0.156187 111 H : 0.159140 112 C : -0.321500 113 H : 0.167198 114 C : -0.421043 115 H : 0.160601 116 H : 0.162624 117 H : 0.153982 118 C : -0.414670 119 H : 0.155472 120 H : 0.153204 121 H : 0.160710 122 C : -0.310085 123 H : 0.197931 124 C : -0.411578 125 H : 0.163132 126 H : 0.156724 127 H : 0.151545 128 C : -0.416020 129 H : 0.162747 130 H : 0.150742 131 H : 0.156450 132 C : -0.315256 133 H : 0.170086 134 C : -0.409456 135 H : 0.167247 136 H : 0.167482 137 H : 0.152531 138 C : -0.416119 139 H : 0.156219 140 H : 0.153200 141 H : 0.164366 142 C : -0.323044 143 H : 0.165340 144 C : -0.416392 145 H : 0.164959 146 H : 0.154260 147 H : 0.158024 148 C : -0.415101 149 H : 0.164564 150 H : 0.155207 151 H : 0.155200 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 Scs : 6.132738 s : 6.132738 pz : 4.122727 p : 12.457946 px : 4.151059 py : 4.184160 dz2 : 0.435703 d : 2.194932 dxz : 0.402782 dyz : 0.504857 dx2y2 : 0.363885 dxy : 0.487705 1 P s : 5.027940 s : 5.027940 pz : 2.838696 p : 8.928681 px : 3.011370 py : 3.078615 dz2 : 0.127354 d : 0.576058 dxz : 0.113584 dyz : 0.120816 dx2y2 : 0.117115 dxy : 0.097189 2 N s : 3.163253 s : 3.163253 pz : 1.455380 p : 4.056358 px : 1.372289 py : 1.228689 dz2 : 0.073771 d : 0.599871 dxz : 0.095518 dyz : 0.114248 dx2y2 : 0.165199 dxy : 0.151134 3 C s : 2.778324 s : 2.778324 pz : 1.054206 p : 2.947134 px : 0.908247 py : 0.984681 dz2 : 0.035215 d : 0.140493 dxz : 0.013824 dyz : 0.050647 dx2y2 : 0.020741 dxy : 0.020065 4 P s : 4.991898 s : 4.991898 pz : 2.869746 p : 8.923405 px : 3.007035 py : 3.046623 dz2 : 0.112862 d : 0.583555 dxz : 0.106338 dyz : 0.156236 dx2y2 : 0.106186 dxy : 0.101931 5 C s : 2.883765 s : 2.883765 pz : 1.103151 p : 3.181931 px : 0.998418 py : 1.080362 dz2 : 0.018275 d : 0.084412 dxz : 0.007111 dyz : 0.031236 dx2y2 : 0.013988 dxy : 0.013802 6 C s : 2.895897 s : 2.895897 pz : 1.082697 p : 3.189431 px : 1.019293 py : 1.087441 dz2 : 0.021540 d : 0.083433 dxz : 0.009717 dyz : 0.032373 dx2y2 : 0.011180 dxy : 0.008623 7 H s : 0.784270 s : 0.784270 pz : 0.015235 p : 0.044955 px : 0.010072 py : 0.019649 8 C s : 2.869967 s : 2.869967 pz : 1.097320 p : 3.146499 px : 0.983458 py : 1.065721 dz2 : 0.026870 d : 0.098177 dxz : 0.012736 dyz : 0.033694 dx2y2 : 0.013811 dxy : 0.011065 9 C s : 2.901584 s : 2.901584 pz : 1.091818 p : 3.175699 px : 0.996250 py : 1.087631 dz2 : 0.022050 d : 0.082542 dxz : 0.004332 dyz : 0.027268 dx2y2 : 0.014669 dxy : 0.014222 10 H s : 0.787340 s : 0.787340 pz : 0.027030 p : 0.043797 px : 0.009604 py : 0.007163 11 C s : 2.899549 s : 2.899549 pz : 1.062593 p : 3.160010 px : 1.006548 py : 1.090869 dz2 : 0.021628 d : 0.079536 dxz : 0.008845 dyz : 0.029452 dx2y2 : 0.011392 dxy : 0.008218 12 H s : 0.775933 s : 0.775933 pz : 0.014452 p : 0.044297 px : 0.009818 py : 0.020027 13 C s : 2.959930 s : 2.959930 pz : 1.142998 p : 3.370910 px : 1.155666 py : 1.072247 dz2 : 0.007172 d : 0.064160 dxz : 0.013581 dyz : 0.016995 dx2y2 : 0.017373 dxy : 0.009039 14 H s : 0.794507 s : 0.794507 pz : 0.009832 p : 0.042824 px : 0.024218 py : 0.008774 15 H s : 0.797269 s : 0.797269 pz : 0.019704 p : 0.042612 px : 0.015480 py : 0.007428 16 H s : 0.798401 s : 0.798401 pz : 0.017062 p : 0.042555 px : 0.009451 py : 0.016042 17 C s : 2.780575 s : 2.780575 pz : 0.909431 p : 2.927974 px : 1.010983 py : 1.007560 dz2 : 0.011252 d : 0.141071 dxz : 0.024735 dyz : 0.018382 dx2y2 : 0.047251 dxy : 0.039450 18 C s : 2.877754 s : 2.877754 pz : 1.058682 p : 3.231232 px : 1.117552 py : 1.054997 dz2 : 0.007134 d : 0.082095 dxz : 0.009559 dyz : 0.011771 dx2y2 : 0.029286 dxy : 0.024345 19 C s : 2.896015 s : 2.896015 pz : 1.013363 p : 3.175820 px : 1.076079 py : 1.086378 dz2 : 0.005846 d : 0.086019 dxz : 0.017693 dyz : 0.007390 dx2y2 : 0.030227 dxy : 0.024863 20 H s : 0.789078 s : 0.789078 pz : 0.012096 p : 0.044205 px : 0.006871 py : 0.025238 21 C s : 2.866998 s : 2.866998 pz : 1.028157 p : 3.177888 px : 1.069804 py : 1.079927 dz2 : 0.008697 d : 0.097574 dxz : 0.014275 dyz : 0.012607 dx2y2 : 0.031660 dxy : 0.030335 22 C s : 2.901596 s : 2.901596 pz : 0.993156 p : 3.162813 px : 1.095975 py : 1.073682 dz2 : 0.007133 d : 0.084120 dxz : 0.009701 dyz : 0.013582 dx2y2 : 0.027161 dxy : 0.026543 23 H s : 0.788385 s : 0.788385 pz : 0.010182 p : 0.043351 px : 0.023133 py : 0.010035 24 C s : 2.895733 s : 2.895733 pz : 1.054125 p : 3.198040 px : 1.050255 py : 1.093660 dz2 : 0.005599 d : 0.077566 dxz : 0.013307 dyz : 0.006688 dx2y2 : 0.027952 dxy : 0.024021 25 H s : 0.769995 s : 0.769995 pz : 0.012763 p : 0.046697 px : 0.006998 py : 0.026936 26 C s : 2.959785 s : 2.959785 pz : 1.154173 p : 3.371794 px : 1.094796 py : 1.122825 dz2 : 0.009483 d : 0.064989 dxz : 0.018991 dyz : 0.008475 dx2y2 : 0.013049 dxy : 0.014992 27 H s : 0.797879 s : 0.797879 pz : 0.022846 p : 0.042647 px : 0.011752 py : 0.008048 28 H s : 0.801503 s : 0.801503 pz : 0.010511 p : 0.042310 px : 0.008194 py : 0.023606 29 H s : 0.798200 s : 0.798200 pz : 0.015482 p : 0.042658 px : 0.016105 py : 0.011071 30 C s : 2.931708 s : 2.931708 pz : 1.078249 p : 3.306291 px : 1.090724 py : 1.137318 dz2 : 0.023193 d : 0.083506 dxz : 0.013701 dyz : 0.013166 dx2y2 : 0.012412 dxy : 0.021034 31 H s : 0.787527 s : 0.787527 pz : 0.009093 p : 0.045275 px : 0.017522 py : 0.018659 32 C s : 2.974330 s : 2.974330 pz : 1.151595 p : 3.382467 px : 1.087354 py : 1.143517 dz2 : 0.019163 d : 0.064235 dxz : 0.008544 dyz : 0.006834 dx2y2 : 0.012620 dxy : 0.017074 33 H s : 0.795346 s : 0.795346 pz : 0.009306 p : 0.044054 px : 0.018246 py : 0.016503 34 H s : 0.792905 s : 0.792905 pz : 0.028524 p : 0.044437 px : 0.007852 py : 0.008061 35 H s : 0.803127 s : 0.803127 pz : 0.010750 p : 0.042891 px : 0.008973 py : 0.023168 36 C s : 2.975569 s : 2.975569 pz : 1.059777 p : 3.374898 px : 1.156041 py : 1.159081 dz2 : 0.017373 d : 0.064204 dxz : 0.012925 dyz : 0.012745 dx2y2 : 0.008283 dxy : 0.012878 37 H s : 0.801723 s : 0.801723 pz : 0.011314 p : 0.042806 px : 0.010781 py : 0.020711 38 H s : 0.802783 s : 0.802783 pz : 0.011373 p : 0.044016 px : 0.023737 py : 0.008907 39 H s : 0.796199 s : 0.796199 pz : 0.008290 p : 0.043095 px : 0.015083 py : 0.019722 40 C s : 2.929068 s : 2.929068 pz : 1.097643 p : 3.297640 px : 1.115689 py : 1.084309 dz2 : 0.015544 d : 0.083375 dxz : 0.011881 dyz : 0.022846 dx2y2 : 0.016416 dxy : 0.016688 41 H s : 0.755267 s : 0.755267 pz : 0.020693 p : 0.046813 px : 0.012023 py : 0.014097 42 C s : 2.972405 s : 2.972405 pz : 1.150778 p : 3.374333 px : 1.124634 py : 1.098920 dz2 : 0.011413 d : 0.064845 dxz : 0.004129 dyz : 0.020743 dx2y2 : 0.016122 dxy : 0.012437 43 H s : 0.793411 s : 0.793411 pz : 0.021907 p : 0.043467 px : 0.007797 py : 0.013762 44 H s : 0.800255 s : 0.800255 pz : 0.008420 p : 0.043022 px : 0.025782 py : 0.008819 45 H s : 0.805409 s : 0.805409 pz : 0.019480 p : 0.043043 px : 0.009886 py : 0.013678 46 C s : 2.975061 s : 2.975061 pz : 1.092665 p : 3.376494 px : 1.159903 py : 1.123926 dz2 : 0.016634 d : 0.064459 dxz : 0.008473 dyz : 0.016285 dx2y2 : 0.010620 dxy : 0.012447 47 H s : 0.793191 s : 0.793191 pz : 0.007987 p : 0.044061 px : 0.013694 py : 0.022380 48 H s : 0.805855 s : 0.805855 pz : 0.020840 p : 0.043403 px : 0.010584 py : 0.011979 49 H s : 0.800734 s : 0.800734 pz : 0.008442 p : 0.042819 px : 0.025158 py : 0.009218 50 C s : 2.933503 s : 2.933503 pz : 1.096315 p : 3.298002 px : 1.114813 py : 1.086874 dz2 : 0.018829 d : 0.083726 dxz : 0.007585 dyz : 0.022312 dx2y2 : 0.020913 dxy : 0.014086 51 H s : 0.785392 s : 0.785392 pz : 0.009161 p : 0.044524 px : 0.026805 py : 0.008558 52 C s : 2.973572 s : 2.973572 pz : 1.070607 p : 3.372073 px : 1.165115 py : 1.136351 dz2 : 0.016701 d : 0.063773 dxz : 0.008337 dyz : 0.016126 dx2y2 : 0.013011 dxy : 0.009598 53 H s : 0.788714 s : 0.788714 pz : 0.008104 p : 0.044029 px : 0.027503 py : 0.008423 54 H s : 0.787466 s : 0.787466 pz : 0.007549 p : 0.045077 px : 0.012442 py : 0.025086 55 H s : 0.804553 s : 0.804553 pz : 0.018977 p : 0.042925 px : 0.010799 py : 0.013149 56 C s : 2.973434 s : 2.973434 pz : 1.152895 p : 3.378205 px : 1.144814 py : 1.080495 dz2 : 0.011856 d : 0.064478 dxz : 0.003564 dyz : 0.020693 dx2y2 : 0.017603 dxy : 0.010761 57 H s : 0.800802 s : 0.800802 pz : 0.020191 p : 0.042992 px : 0.009656 py : 0.013145 58 H s : 0.803321 s : 0.803321 pz : 0.020799 p : 0.043479 px : 0.008630 py : 0.014050 59 H s : 0.791855 s : 0.791855 pz : 0.008060 p : 0.043748 px : 0.027556 py : 0.008132 60 C s : 2.932292 s : 2.932292 pz : 1.099575 p : 3.306148 px : 1.086438 py : 1.120135 dz2 : 0.016136 d : 0.084576 dxz : 0.013432 dyz : 0.020805 dx2y2 : 0.011125 dxy : 0.023078 61 H s : 0.789451 s : 0.789451 pz : 0.010316 p : 0.045211 px : 0.016169 py : 0.018725 62 C s : 2.976171 s : 2.976171 pz : 1.086980 p : 3.376055 px : 1.146937 py : 1.142138 dz2 : 0.013486 d : 0.064169 dxz : 0.008372 dyz : 0.019554 dx2y2 : 0.006580 dxy : 0.016177 63 H s : 0.790961 s : 0.790961 pz : 0.008596 p : 0.044075 px : 0.024051 py : 0.011428 64 H s : 0.802856 s : 0.802856 pz : 0.019466 p : 0.042886 px : 0.008249 py : 0.015171 65 H s : 0.798586 s : 0.798586 pz : 0.009164 p : 0.043378 px : 0.015696 py : 0.018517 66 C s : 2.974849 s : 2.974849 pz : 1.147675 p : 3.376138 px : 1.088198 py : 1.140265 dz2 : 0.008840 d : 0.064134 dxz : 0.009910 dyz : 0.018551 dx2y2 : 0.008388 dxy : 0.018445 67 H s : 0.791885 s : 0.791885 pz : 0.009108 p : 0.043529 px : 0.016355 py : 0.018066 68 H s : 0.801926 s : 0.801926 pz : 0.019506 p : 0.042872 px : 0.007855 py : 0.015511 69 H s : 0.801457 s : 0.801457 pz : 0.019395 p : 0.043347 px : 0.010764 py : 0.013187 70 C s : 2.874628 s : 2.874628 pz : 1.073216 p : 3.305653 px : 1.168901 py : 1.063537 dz2 : 0.020687 d : 0.082930 dxz : 0.011504 dyz : 0.025193 dx2y2 : 0.010508 dxy : 0.015038 71 H s : 0.773149 s : 0.773149 pz : 0.020273 p : 0.049333 px : 0.014600 py : 0.014461 72 C s : 2.876364 s : 2.876364 pz : 1.095307 p : 3.278746 px : 1.142686 py : 1.040753 dz2 : 0.019006 d : 0.083419 dxz : 0.008420 dyz : 0.024892 dx2y2 : 0.011321 dxy : 0.019780 73 H s : 0.766031 s : 0.766031 pz : 0.024700 p : 0.048582 px : 0.014229 py : 0.009653 74 C s : 2.873880 s : 2.873880 pz : 1.036524 p : 3.303077 px : 1.162451 py : 1.104101 dz2 : 0.021441 d : 0.083371 dxz : 0.020701 dyz : 0.025517 dx2y2 : 0.009442 dxy : 0.006270 75 H s : 0.769729 s : 0.769729 pz : 0.007016 p : 0.049576 px : 0.014456 py : 0.028104 76 C s : 2.874592 s : 2.874592 pz : 1.073229 p : 3.305630 px : 1.168861 py : 1.063540 dz2 : 0.020687 d : 0.082938 dxz : 0.011503 dyz : 0.025199 dx2y2 : 0.010509 dxy : 0.015039 77 H s : 0.773141 s : 0.773141 pz : 0.020276 p : 0.049334 px : 0.014597 py : 0.014461 78 C s : 2.876319 s : 2.876319 pz : 1.095313 p : 3.278694 px : 1.142640 py : 1.040740 dz2 : 0.019002 d : 0.083427 dxz : 0.008428 dyz : 0.024896 dx2y2 : 0.011320 dxy : 0.019781 79 H s : 0.765993 s : 0.765993 pz : 0.024699 p : 0.048584 px : 0.014233 py : 0.009652 80 C s : 2.873869 s : 2.873869 pz : 1.036509 p : 3.303035 px : 1.162421 py : 1.104105 dz2 : 0.021443 d : 0.083372 dxz : 0.020700 dyz : 0.025519 dx2y2 : 0.009441 dxy : 0.006269 81 H s : 0.769717 s : 0.769717 pz : 0.007016 p : 0.049579 px : 0.014455 py : 0.028107 82 Scs : 6.132741 s : 6.132741 pz : 4.122681 p : 12.458001 px : 4.151151 py : 4.184169 dz2 : 0.435239 d : 2.194803 dxz : 0.403214 dyz : 0.505005 dx2y2 : 0.363439 dxy : 0.487907 83 P s : 5.027985 s : 5.027985 pz : 2.838945 p : 8.928796 px : 3.011029 py : 3.078822 dz2 : 0.127595 d : 0.576008 dxz : 0.113245 dyz : 0.120785 dx2y2 : 0.117344 dxy : 0.097041 84 N s : 3.163190 s : 3.163190 pz : 1.455280 p : 4.056361 px : 1.372143 py : 1.228938 dz2 : 0.073796 d : 0.600003 dxz : 0.095703 dyz : 0.114322 dx2y2 : 0.165129 dxy : 0.151053 85 C s : 2.778308 s : 2.778308 pz : 1.054373 p : 2.947121 px : 0.908105 py : 0.984643 dz2 : 0.035259 d : 0.140499 dxz : 0.013829 dyz : 0.050655 dx2y2 : 0.020727 dxy : 0.020029 86 P s : 4.991919 s : 4.991919 pz : 2.869843 p : 8.923459 px : 3.007113 py : 3.046503 dz2 : 0.112732 d : 0.583515 dxz : 0.106551 dyz : 0.156164 dx2y2 : 0.105998 dxy : 0.102071 87 C s : 2.883771 s : 2.883771 pz : 1.103296 p : 3.181898 px : 0.998311 py : 1.080291 dz2 : 0.018300 d : 0.084410 dxz : 0.007100 dyz : 0.031255 dx2y2 : 0.013976 dxy : 0.013780 88 C s : 2.895890 s : 2.895890 pz : 1.082746 p : 3.189442 px : 1.019266 py : 1.087430 dz2 : 0.021573 d : 0.083430 dxz : 0.009718 dyz : 0.032391 dx2y2 : 0.011157 dxy : 0.008592 89 H s : 0.784266 s : 0.784266 pz : 0.015225 p : 0.044956 px : 0.010070 py : 0.019661 90 C s : 2.869966 s : 2.869966 pz : 1.097412 p : 3.146517 px : 0.983378 py : 1.065726 dz2 : 0.026906 d : 0.098176 dxz : 0.012730 dyz : 0.033710 dx2y2 : 0.013788 dxy : 0.011043 91 C s : 2.901585 s : 2.901585 pz : 1.091951 p : 3.175727 px : 0.996168 py : 1.087608 dz2 : 0.022094 d : 0.082545 dxz : 0.004309 dyz : 0.027273 dx2y2 : 0.014658 dxy : 0.014211 92 H s : 0.787347 s : 0.787347 pz : 0.027054 p : 0.043797 px : 0.009584 py : 0.007159 93 C s : 2.899541 s : 2.899541 pz : 1.062643 p : 3.160062 px : 1.006549 py : 1.090870 dz2 : 0.021661 d : 0.079534 dxz : 0.008843 dyz : 0.029467 dx2y2 : 0.011372 dxy : 0.008190 94 H s : 0.775932 s : 0.775932 pz : 0.014445 p : 0.044298 px : 0.009816 py : 0.020038 95 C s : 2.959931 s : 2.959931 pz : 1.142939 p : 3.370914 px : 1.155655 py : 1.072320 dz2 : 0.007285 d : 0.064160 dxz : 0.013468 dyz : 0.016957 dx2y2 : 0.017376 dxy : 0.009074 96 H s : 0.794514 s : 0.794514 pz : 0.009771 p : 0.042824 px : 0.024283 py : 0.008771 97 H s : 0.797284 s : 0.797284 pz : 0.019815 p : 0.042611 px : 0.015371 py : 0.007425 98 H s : 0.798382 s : 0.798382 pz : 0.017002 p : 0.042556 px : 0.009492 py : 0.016061 99 C s : 2.780555 s : 2.780555 pz : 0.909692 p : 2.927970 px : 1.010751 py : 1.007527 dz2 : 0.011265 d : 0.141080 dxz : 0.024760 dyz : 0.018405 dx2y2 : 0.047232 dxy : 0.039418 100 C s : 2.877745 s : 2.877745 pz : 1.058757 p : 3.231218 px : 1.117479 py : 1.054981 dz2 : 0.007129 d : 0.082098 dxz : 0.009590 dyz : 0.011786 dx2y2 : 0.029262 dxy : 0.024331 101 C s : 2.896008 s : 2.896008 pz : 1.013464 p : 3.175807 px : 1.076017 py : 1.086327 dz2 : 0.005864 d : 0.086021 dxz : 0.017699 dyz : 0.007420 dx2y2 : 0.030202 dxy : 0.024836 102 H s : 0.789083 s : 0.789083 pz : 0.012104 p : 0.044205 px : 0.006869 py : 0.025232 103 C s : 2.866995 s : 2.866995 pz : 1.028265 p : 3.177881 px : 1.069703 py : 1.079913 dz2 : 0.008718 d : 0.097574 dxz : 0.014279 dyz : 0.012635 dx2y2 : 0.031627 dxy : 0.030315 104 C s : 2.901594 s : 2.901594 pz : 0.993276 p : 3.162809 px : 1.095876 py : 1.073656 dz2 : 0.007119 d : 0.084119 dxz : 0.009745 dyz : 0.013587 dx2y2 : 0.027137 dxy : 0.026530 105 H s : 0.788383 s : 0.788383 pz : 0.010215 p : 0.043351 px : 0.023098 py : 0.010038 106 C s : 2.895732 s : 2.895732 pz : 1.054117 p : 3.198018 px : 1.050258 py : 1.093643 dz2 : 0.005607 d : 0.077568 dxz : 0.013323 dyz : 0.006709 dx2y2 : 0.027928 dxy : 0.024001 107 H s : 0.770006 s : 0.770006 pz : 0.012767 p : 0.046693 px : 0.006996 py : 0.026930 108 C s : 2.959782 s : 2.959782 pz : 1.154215 p : 3.371794 px : 1.094742 py : 1.122837 dz2 : 0.009536 d : 0.064989 dxz : 0.018820 dyz : 0.008565 dx2y2 : 0.013032 dxy : 0.015036 109 H s : 0.797872 s : 0.797872 pz : 0.022919 p : 0.042648 px : 0.011663 py : 0.008066 110 H s : 0.801503 s : 0.801503 pz : 0.010571 p : 0.042311 px : 0.008179 py : 0.023561 111 H s : 0.798203 s : 0.798203 pz : 0.015358 p : 0.042657 px : 0.016199 py : 0.011099 112 C s : 2.931711 s : 2.931711 pz : 1.078299 p : 3.306281 px : 1.090621 py : 1.137361 dz2 : 0.023198 d : 0.083509 dxz : 0.013681 dyz : 0.013172 dx2y2 : 0.012464 dxy : 0.020993 113 H s : 0.787527 s : 0.787527 pz : 0.009115 p : 0.045275 px : 0.017488 py : 0.018671 114 C s : 2.974333 s : 2.974333 pz : 1.151722 p : 3.382474 px : 1.087145 py : 1.143607 dz2 : 0.019137 d : 0.064236 dxz : 0.008553 dyz : 0.006842 dx2y2 : 0.012647 dxy : 0.017057 115 H s : 0.795348 s : 0.795348 pz : 0.009334 p : 0.044051 px : 0.018196 py : 0.016521 116 H s : 0.792940 s : 0.792940 pz : 0.028524 p : 0.044436 px : 0.007852 py : 0.008061 117 H s : 0.803127 s : 0.803127 pz : 0.010756 p : 0.042891 px : 0.008969 py : 0.023166 118 C s : 2.975570 s : 2.975570 pz : 1.059709 p : 3.374896 px : 1.156080 py : 1.159107 dz2 : 0.017388 d : 0.064204 dxz : 0.012869 dyz : 0.012787 dx2y2 : 0.008350 dxy : 0.012811 119 H s : 0.801722 s : 0.801722 pz : 0.011324 p : 0.042806 px : 0.010764 py : 0.020718 120 H s : 0.802777 s : 0.802777 pz : 0.011324 p : 0.044019 px : 0.023795 py : 0.008901 121 H s : 0.796197 s : 0.796197 pz : 0.008314 p : 0.043094 px : 0.015054 py : 0.019725 122 C s : 2.929065 s : 2.929065 pz : 1.097686 p : 3.297645 px : 1.115624 py : 1.084335 dz2 : 0.015597 d : 0.083375 dxz : 0.011804 dyz : 0.022843 dx2y2 : 0.016456 dxy : 0.016676 123 H s : 0.755256 s : 0.755256 pz : 0.020714 p : 0.046813 px : 0.011992 py : 0.014107 124 C s : 2.972403 s : 2.972403 pz : 1.150827 p : 3.374331 px : 1.124667 py : 1.098837 dz2 : 0.011459 d : 0.064844 dxz : 0.004061 dyz : 0.020743 dx2y2 : 0.016162 dxy : 0.012419 125 H s : 0.793400 s : 0.793400 pz : 0.021921 p : 0.043468 px : 0.007804 py : 0.013743 126 H s : 0.800254 s : 0.800254 pz : 0.008403 p : 0.043022 px : 0.025807 py : 0.008813 127 H s : 0.805412 s : 0.805412 pz : 0.019493 p : 0.043043 px : 0.009861 py : 0.013689 128 C s : 2.975064 s : 2.975064 pz : 1.092634 p : 3.376497 px : 1.159867 py : 1.123996 dz2 : 0.016700 d : 0.064459 dxz : 0.008399 dyz : 0.016277 dx2y2 : 0.010654 dxy : 0.012429 129 H s : 0.793194 s : 0.793194 pz : 0.007975 p : 0.044058 px : 0.013690 py : 0.022393 130 H s : 0.805854 s : 0.805854 pz : 0.020862 p : 0.043404 px : 0.010556 py : 0.011986 131 H s : 0.800731 s : 0.800731 pz : 0.008423 p : 0.042819 px : 0.025185 py : 0.009211 132 C s : 2.933497 s : 2.933497 pz : 1.096271 p : 3.298034 px : 1.114863 py : 1.086900 dz2 : 0.018819 d : 0.083724 dxz : 0.007620 dyz : 0.022302 dx2y2 : 0.020913 dxy : 0.014070 133 H s : 0.785385 s : 0.785385 pz : 0.009171 p : 0.044529 px : 0.026803 py : 0.008556 134 C s : 2.973573 s : 2.973573 pz : 1.070484 p : 3.372111 px : 1.165150 py : 1.136476 dz2 : 0.016673 d : 0.063772 dxz : 0.008410 dyz : 0.016102 dx2y2 : 0.013021 dxy : 0.009566 135 H s : 0.788725 s : 0.788725 pz : 0.008120 p : 0.044028 px : 0.027494 py : 0.008414 136 H s : 0.787434 s : 0.787434 pz : 0.007549 p : 0.045083 px : 0.012419 py : 0.025115 137 H s : 0.804543 s : 0.804543 pz : 0.018935 p : 0.042926 px : 0.010835 py : 0.013156 138 C s : 2.973434 s : 2.973434 pz : 1.152880 p : 3.378206 px : 1.144863 py : 1.080462 dz2 : 0.011840 d : 0.064479 dxz : 0.003595 dyz : 0.020683 dx2y2 : 0.017600 dxy : 0.010759 139 H s : 0.800789 s : 0.800789 pz : 0.020148 p : 0.042992 px : 0.009681 py : 0.013163 140 H s : 0.803319 s : 0.803319 pz : 0.020834 p : 0.043481 px : 0.008619 py : 0.014027 141 H s : 0.791889 s : 0.791889 pz : 0.008071 p : 0.043745 px : 0.027547 py : 0.008128 142 C s : 2.932300 s : 2.932300 pz : 1.099608 p : 3.306167 px : 1.086461 py : 1.120099 dz2 : 0.016092 d : 0.084577 dxz : 0.013481 dyz : 0.020807 dx2y2 : 0.011109 dxy : 0.023087 143 H s : 0.789449 s : 0.789449 pz : 0.010326 p : 0.045210 px : 0.016160 py : 0.018724 144 C s : 2.976173 s : 2.976173 pz : 1.087181 p : 3.376050 px : 1.146801 py : 1.142067 dz2 : 0.013434 d : 0.064170 dxz : 0.008428 dyz : 0.019549 dx2y2 : 0.006564 dxy : 0.016194 145 H s : 0.790968 s : 0.790968 pz : 0.008618 p : 0.044073 px : 0.024024 py : 0.011432 146 H s : 0.802853 s : 0.802853 pz : 0.019473 p : 0.042887 px : 0.008258 py : 0.015156 147 H s : 0.798601 s : 0.798601 pz : 0.009177 p : 0.043375 px : 0.015686 py : 0.018512 148 C s : 2.974855 s : 2.974855 pz : 1.147559 p : 3.376113 px : 1.088295 py : 1.140259 dz2 : 0.008821 d : 0.064133 dxz : 0.009940 dyz : 0.018555 dx2y2 : 0.008359 dxy : 0.018457 149 H s : 0.791909 s : 0.791909 pz : 0.009108 p : 0.043527 px : 0.016353 py : 0.018067 150 H s : 0.801921 s : 0.801921 pz : 0.019533 p : 0.042872 px : 0.007860 py : 0.015480 151 H s : 0.801451 s : 0.801451 pz : 0.019349 p : 0.043349 px : 0.010783 py : 0.013216 ***************************** * 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 Sc 20.0581 21.0000 0.9419 3.2521 3.2521 -0.0000 1 P 14.9493 15.0000 0.0507 3.0736 3.0736 -0.0000 2 N 7.0514 7.0000 -0.0514 2.3920 2.3920 -0.0000 3 C 6.1730 6.0000 -0.1730 4.0571 4.0571 -0.0000 4 P 14.9301 15.0000 0.0699 3.2024 3.2024 -0.0000 5 C 5.8864 6.0000 0.1136 3.5559 3.5559 -0.0000 6 C 6.2747 6.0000 -0.2747 3.8500 3.8500 0.0000 7 H 0.8435 1.0000 0.1565 0.9659 0.9659 0.0000 8 C 5.7781 6.0000 0.2219 3.3535 3.3535 0.0000 9 C 6.2153 6.0000 -0.2153 3.8382 3.8382 -0.0000 10 H 0.8522 1.0000 0.1478 0.9710 0.9710 -0.0000 11 C 6.2656 6.0000 -0.2656 3.7690 3.7690 -0.0000 12 H 0.8425 1.0000 0.1575 0.9673 0.9673 -0.0000 13 C 6.5622 6.0000 -0.5622 3.7872 3.7872 -0.0000 14 H 0.8330 1.0000 0.1670 0.9533 0.9533 0.0000 15 H 0.8494 1.0000 0.1506 0.9634 0.9634 0.0000 16 H 0.8497 1.0000 0.1503 0.9639 0.9639 -0.0000 17 C 5.9724 6.0000 0.0276 3.8421 3.8421 -0.0000 18 C 6.1601 6.0000 -0.1601 3.6287 3.6287 -0.0000 19 C 6.3072 6.0000 -0.3072 3.9448 3.9448 -0.0000 20 H 0.8522 1.0000 0.1478 0.9673 0.9673 -0.0000 21 C 5.7815 6.0000 0.2185 3.3535 3.3535 0.0000 22 C 6.2390 6.0000 -0.2390 3.8770 3.8770 0.0000 23 H 0.8547 1.0000 0.1453 0.9713 0.9713 -0.0000 24 C 6.2723 6.0000 -0.2723 3.6490 3.6490 -0.0000 25 H 0.8341 1.0000 0.1659 0.9639 0.9639 0.0000 26 C 6.5718 6.0000 -0.5718 3.7871 3.7871 -0.0000 27 H 0.8452 1.0000 0.1548 0.9581 0.9581 -0.0000 28 H 0.8513 1.0000 0.1487 0.9662 0.9662 -0.0000 29 H 0.8445 1.0000 0.1555 0.9571 0.9571 -0.0000 30 C 6.0809 6.0000 -0.0809 3.4660 3.4660 -0.0000 31 H 0.8264 1.0000 0.1736 0.9535 0.9535 -0.0000 32 C 6.5460 6.0000 -0.5460 3.7039 3.7039 -0.0000 33 H 0.8404 1.0000 0.1596 0.9585 0.9585 -0.0000 34 H 0.8299 1.0000 0.1701 0.9593 0.9593 -0.0000 35 H 0.8447 1.0000 0.1553 0.9606 0.9606 -0.0000 36 C 6.5249 6.0000 -0.5249 3.7474 3.7474 -0.0000 37 H 0.8492 1.0000 0.1508 0.9621 0.9621 0.0000 38 H 0.8509 1.0000 0.1491 0.9644 0.9644 0.0000 39 H 0.8244 1.0000 0.1756 0.9570 0.9570 0.0000 40 C 6.0855 6.0000 -0.0855 3.4616 3.4616 -0.0000 41 H 0.8117 1.0000 0.1883 0.9602 0.9602 -0.0000 42 C 6.5141 6.0000 -0.5141 3.6857 3.6857 -0.0000 43 H 0.8249 1.0000 0.1751 0.9585 0.9585 -0.0000 44 H 0.8465 1.0000 0.1535 0.9608 0.9608 -0.0000 45 H 0.8514 1.0000 0.1486 0.9623 0.9623 -0.0000 46 C 6.5110 6.0000 -0.5110 3.7801 3.7801 -0.0000 47 H 0.8365 1.0000 0.1635 0.9627 0.9627 -0.0000 48 H 0.8538 1.0000 0.1462 0.9655 0.9655 0.0000 49 H 0.8457 1.0000 0.1543 0.9607 0.9607 -0.0000 50 C 5.9829 6.0000 0.0171 3.3878 3.3878 -0.0000 51 H 0.8364 1.0000 0.1636 0.9594 0.9594 -0.0000 52 C 6.5733 6.0000 -0.5733 3.7147 3.7147 -0.0000 53 H 0.8197 1.0000 0.1803 0.9578 0.9578 -0.0000 54 H 0.8204 1.0000 0.1796 0.9566 0.9566 -0.0000 55 H 0.8488 1.0000 0.1512 0.9600 0.9600 0.0000 56 C 6.5347 6.0000 -0.5347 3.7157 3.7157 -0.0000 57 H 0.8499 1.0000 0.1501 0.9626 0.9626 -0.0000 58 H 0.8462 1.0000 0.1538 0.9604 0.9604 0.0000 59 H 0.8170 1.0000 0.1830 0.9552 0.9552 -0.0000 60 C 6.1057 6.0000 -0.1057 3.4103 3.4103 -0.0000 61 H 0.8299 1.0000 0.1701 0.9503 0.9503 -0.0000 62 C 6.5469 6.0000 -0.5469 3.7274 3.7274 -0.0000 63 H 0.8233 1.0000 0.1767 0.9568 0.9568 -0.0000 64 H 0.8500 1.0000 0.1500 0.9631 0.9631 -0.0000 65 H 0.8318 1.0000 0.1682 0.9596 0.9596 -0.0000 66 C 6.5191 6.0000 -0.5191 3.7080 3.7080 -0.0000 67 H 0.8189 1.0000 0.1811 0.9570 0.9570 -0.0000 68 H 0.8465 1.0000 0.1535 0.9615 0.9615 -0.0000 69 H 0.8425 1.0000 0.1575 0.9603 0.9603 -0.0000 70 C 6.3163 6.0000 -0.3163 3.2868 3.2868 -0.0000 71 H 0.8037 1.0000 0.1963 0.9614 0.9614 0.0000 72 C 6.4292 6.0000 -0.4292 3.5608 3.5608 0.0000 73 H 0.8210 1.0000 0.1790 0.9683 0.9683 0.0000 74 C 6.3097 6.0000 -0.3097 3.2010 3.2010 -0.0000 75 H 0.7768 1.0000 0.2232 0.9558 0.9558 -0.0000 76 C 6.3160 6.0000 -0.3160 3.2864 3.2864 -0.0000 77 H 0.8035 1.0000 0.1965 0.9613 0.9613 -0.0000 78 C 6.4291 6.0000 -0.4291 3.5604 3.5604 -0.0000 79 H 0.8209 1.0000 0.1791 0.9683 0.9683 -0.0000 80 C 6.3094 6.0000 -0.3094 3.2005 3.2005 -0.0000 81 H 0.7767 1.0000 0.2233 0.9558 0.9558 0.0000 82 Sc 20.0583 21.0000 0.9417 3.2522 3.2522 -0.0000 83 P 14.9495 15.0000 0.0505 3.0740 3.0740 -0.0000 84 N 7.0516 7.0000 -0.0516 2.3918 2.3918 -0.0000 85 C 6.1729 6.0000 -0.1729 4.0567 4.0567 -0.0000 86 P 14.9299 15.0000 0.0701 3.2023 3.2023 -0.0000 87 C 5.8864 6.0000 0.1136 3.5560 3.5560 -0.0000 88 C 6.2745 6.0000 -0.2745 3.8496 3.8496 -0.0000 89 H 0.8435 1.0000 0.1565 0.9660 0.9660 -0.0000 90 C 5.7783 6.0000 0.2217 3.3536 3.3536 -0.0000 91 C 6.2155 6.0000 -0.2155 3.8384 3.8384 0.0000 92 H 0.8522 1.0000 0.1478 0.9710 0.9710 0.0000 93 C 6.2655 6.0000 -0.2655 3.7691 3.7691 -0.0000 94 H 0.8425 1.0000 0.1575 0.9673 0.9673 -0.0000 95 C 6.5623 6.0000 -0.5623 3.7872 3.7872 -0.0000 96 H 0.8330 1.0000 0.1670 0.9533 0.9533 -0.0000 97 H 0.8494 1.0000 0.1506 0.9634 0.9634 -0.0000 98 H 0.8497 1.0000 0.1503 0.9639 0.9639 -0.0000 99 C 5.9727 6.0000 0.0273 3.8422 3.8422 0.0000 100 C 6.1595 6.0000 -0.1595 3.6278 3.6278 0.0000 101 C 6.3072 6.0000 -0.3072 3.9446 3.9446 -0.0000 102 H 0.8522 1.0000 0.1478 0.9673 0.9673 -0.0000 103 C 5.7816 6.0000 0.2184 3.3536 3.3536 -0.0000 104 C 6.2388 6.0000 -0.2388 3.8769 3.8769 -0.0000 105 H 0.8547 1.0000 0.1453 0.9713 0.9713 -0.0000 106 C 6.2724 6.0000 -0.2724 3.6490 3.6490 -0.0000 107 H 0.8341 1.0000 0.1659 0.9639 0.9639 -0.0000 108 C 6.5719 6.0000 -0.5719 3.7871 3.7871 -0.0000 109 H 0.8451 1.0000 0.1549 0.9580 0.9580 -0.0000 110 H 0.8513 1.0000 0.1487 0.9662 0.9662 -0.0000 111 H 0.8446 1.0000 0.1554 0.9572 0.9572 -0.0000 112 C 6.0808 6.0000 -0.0808 3.4660 3.4660 -0.0000 113 H 0.8264 1.0000 0.1736 0.9536 0.9536 -0.0000 114 C 6.5459 6.0000 -0.5459 3.7039 3.7039 -0.0000 115 H 0.8404 1.0000 0.1596 0.9585 0.9585 -0.0000 116 H 0.8300 1.0000 0.1700 0.9593 0.9593 -0.0000 117 H 0.8447 1.0000 0.1553 0.9606 0.9606 -0.0000 118 C 6.5250 6.0000 -0.5250 3.7473 3.7473 -0.0000 119 H 0.8492 1.0000 0.1508 0.9621 0.9621 -0.0000 120 H 0.8509 1.0000 0.1491 0.9644 0.9644 -0.0000 121 H 0.8244 1.0000 0.1756 0.9570 0.9570 -0.0000 122 C 6.0856 6.0000 -0.0856 3.4614 3.4614 -0.0000 123 H 0.8117 1.0000 0.1883 0.9602 0.9602 -0.0000 124 C 6.5140 6.0000 -0.5140 3.6857 3.6857 -0.0000 125 H 0.8249 1.0000 0.1751 0.9585 0.9585 0.0000 126 H 0.8465 1.0000 0.1535 0.9608 0.9608 -0.0000 127 H 0.8514 1.0000 0.1486 0.9623 0.9623 0.0000 128 C 6.5109 6.0000 -0.5109 3.7802 3.7802 -0.0000 129 H 0.8365 1.0000 0.1635 0.9627 0.9627 -0.0000 130 H 0.8538 1.0000 0.1462 0.9655 0.9655 -0.0000 131 H 0.8457 1.0000 0.1543 0.9607 0.9607 -0.0000 132 C 5.9832 6.0000 0.0168 3.3879 3.3879 -0.0000 133 H 0.8364 1.0000 0.1636 0.9594 0.9594 0.0000 134 C 6.5734 6.0000 -0.5734 3.7144 3.7144 -0.0000 135 H 0.8197 1.0000 0.1803 0.9578 0.9578 -0.0000 136 H 0.8203 1.0000 0.1797 0.9566 0.9566 -0.0000 137 H 0.8488 1.0000 0.1512 0.9600 0.9600 -0.0000 138 C 6.5346 6.0000 -0.5346 3.7156 3.7156 -0.0000 139 H 0.8499 1.0000 0.1501 0.9626 0.9626 0.0000 140 H 0.8462 1.0000 0.1538 0.9605 0.9605 -0.0000 141 H 0.8170 1.0000 0.1830 0.9552 0.9552 -0.0000 142 C 6.1060 6.0000 -0.1060 3.4107 3.4107 0.0000 143 H 0.8299 1.0000 0.1701 0.9503 0.9503 0.0000 144 C 6.5469 6.0000 -0.5469 3.7274 3.7274 0.0000 145 H 0.8234 1.0000 0.1766 0.9568 0.9568 -0.0000 146 H 0.8500 1.0000 0.1500 0.9631 0.9631 0.0000 147 H 0.8319 1.0000 0.1681 0.9596 0.9596 -0.0000 148 C 6.5188 6.0000 -0.5188 3.7079 3.7079 -0.0000 149 H 0.8190 1.0000 0.1810 0.9570 0.9570 -0.0000 150 H 0.8465 1.0000 0.1535 0.9615 0.9615 0.0000 151 H 0.8425 1.0000 0.1575 0.9603 0.9603 0.0000 Mayer bond orders larger than 0.100000 B( 0-Sc, 1-P ) : 0.4759 B( 0-Sc, 4-P ) : 0.4645 B( 0-Sc, 70-C ) : 0.2408 B( 0-Sc, 72-C ) : 0.3600 B( 0-Sc, 74-C ) : 0.2035 B( 0-Sc, 76-C ) : 0.2788 B( 0-Sc, 78-C ) : 0.2690 B( 0-Sc, 80-C ) : 0.2722 B( 0-Sc, 82-Sc) : 0.3154 B( 1-P , 5-C ) : 0.7942 B( 1-P , 30-C ) : 0.7849 B( 1-P , 40-C ) : 0.8700 B( 2-N , 3-C ) : 0.9492 B( 2-N , 17-C ) : 1.2321 B( 3-C , 5-C ) : 1.4322 B( 3-C , 11-C ) : 1.4328 B( 4-P , 18-C ) : 1.0068 B( 4-P , 50-C ) : 0.8051 B( 4-P , 60-C ) : 0.7626 B( 5-C , 6-C ) : 1.3201 B( 6-C , 7-H ) : 0.9165 B( 6-C , 8-C ) : 1.3814 B( 8-C , 9-C ) : 1.3787 B( 8-C , 13-C ) : 0.7517 B( 9-C , 10-H ) : 0.9386 B( 9-C , 11-C ) : 1.3849 B( 11-C , 12-H ) : 0.9262 B( 13-C , 14-H ) : 0.9678 B( 13-C , 15-H ) : 0.9890 B( 13-C , 16-H ) : 0.9937 B( 17-C , 18-C ) : 1.2517 B( 17-C , 24-C ) : 1.2434 B( 18-C , 19-C ) : 1.3287 B( 19-C , 20-H ) : 0.9017 B( 19-C , 21-C ) : 1.4217 B( 21-C , 22-C ) : 1.3468 B( 21-C , 26-C ) : 0.7286 B( 22-C , 23-H ) : 0.9434 B( 22-C , 24-C ) : 1.4593 B( 24-C , 25-H ) : 0.9207 B( 26-C , 27-H ) : 0.9785 B( 26-C , 28-H ) : 1.0030 B( 26-C , 29-H ) : 0.9759 B( 30-C , 31-H ) : 0.9518 B( 30-C , 32-C ) : 0.8618 B( 30-C , 36-C ) : 0.8684 B( 32-C , 33-H ) : 0.9626 B( 32-C , 34-H ) : 0.9644 B( 32-C , 35-H ) : 0.9699 B( 36-C , 37-H ) : 0.9696 B( 36-C , 38-H ) : 0.9703 B( 36-C , 39-H ) : 0.9812 B( 40-C , 41-H ) : 0.9382 B( 40-C , 42-C ) : 0.8205 B( 40-C , 46-C ) : 0.8776 B( 42-C , 43-H ) : 0.9806 B( 42-C , 44-H ) : 0.9626 B( 42-C , 45-H ) : 0.9775 B( 46-C , 47-H ) : 0.9690 B( 46-C , 48-H ) : 0.9759 B( 46-C , 49-H ) : 0.9700 B( 50-C , 51-H ) : 0.9314 B( 50-C , 52-C ) : 0.8450 B( 50-C , 56-C ) : 0.8409 B( 52-C , 53-H ) : 0.9759 B( 52-C , 54-H ) : 0.9531 B( 52-C , 55-H ) : 0.9658 B( 56-C , 57-H ) : 0.9659 B( 56-C , 58-H ) : 0.9672 B( 56-C , 59-H ) : 0.9836 B( 60-C , 61-H ) : 0.9495 B( 60-C , 62-C ) : 0.8736 B( 60-C , 66-C ) : 0.8418 B( 62-C , 63-H ) : 0.9637 B( 62-C , 64-H ) : 0.9668 B( 62-C , 65-H ) : 0.9760 B( 66-C , 67-H ) : 0.9767 B( 66-C , 68-H ) : 0.9685 B( 66-C , 69-H ) : 0.9701 B( 70-C , 71-H ) : 0.9556 B( 70-C , 72-C ) : 0.9283 B( 70-C , 80-C ) : 0.9346 B( 70-C , 82-Sc) : 0.2793 B( 72-C , 73-H ) : 0.9754 B( 72-C , 74-C ) : 0.9641 B( 72-C , 82-Sc) : 0.2683 B( 74-C , 75-H ) : 0.9464 B( 74-C , 76-C ) : 0.9346 B( 74-C , 82-Sc) : 0.2724 B( 76-C , 77-H ) : 0.9554 B( 76-C , 78-C ) : 0.9283 B( 76-C , 82-Sc) : 0.2413 B( 78-C , 79-H ) : 0.9753 B( 78-C , 80-C ) : 0.9638 B( 78-C , 82-Sc) : 0.3595 B( 80-C , 81-H ) : 0.9463 B( 80-C , 82-Sc) : 0.2037 B( 82-Sc, 83-P ) : 0.4761 B( 82-Sc, 86-P ) : 0.4645 B( 83-P , 87-C ) : 0.7944 B( 83-P ,112-C ) : 0.7850 B( 83-P ,122-C ) : 0.8700 B( 84-N , 85-C ) : 0.9491 B( 84-N , 99-C ) : 1.2324 B( 85-C , 87-C ) : 1.4321 B( 85-C , 93-C ) : 1.4329 B( 86-P ,100-C ) : 1.0063 B( 86-P ,132-C ) : 0.8052 B( 86-P ,142-C ) : 0.7627 B( 87-C , 88-C ) : 1.3201 B( 88-C , 89-H ) : 0.9166 B( 88-C , 90-C ) : 1.3811 B( 90-C , 91-C ) : 1.3789 B( 90-C , 95-C ) : 0.7519 B( 91-C , 92-H ) : 0.9385 B( 91-C , 93-C ) : 1.3848 B( 93-C , 94-H ) : 0.9261 B( 95-C , 96-H ) : 0.9678 B( 95-C , 97-H ) : 0.9890 B( 95-C , 98-H ) : 0.9936 B( 99-C ,100-C ) : 1.2516 B( 99-C ,106-C ) : 1.2434 B(100-C ,101-C ) : 1.3286 B(101-C ,102-H ) : 0.9017 B(101-C ,103-C ) : 1.4218 B(103-C ,104-C ) : 1.3467 B(103-C ,108-C ) : 0.7286 B(104-C ,105-H ) : 0.9434 B(104-C ,106-C ) : 1.4592 B(106-C ,107-H ) : 0.9208 B(108-C ,109-H ) : 0.9784 B(108-C ,110-H ) : 1.0030 B(108-C ,111-H ) : 0.9760 B(112-C ,113-H ) : 0.9518 B(112-C ,114-C ) : 0.8618 B(112-C ,118-C ) : 0.8684 B(114-C ,115-H ) : 0.9626 B(114-C ,116-H ) : 0.9644 B(114-C ,117-H ) : 0.9699 B(118-C ,119-H ) : 0.9696 B(118-C ,120-H ) : 0.9703 B(118-C ,121-H ) : 0.9812 B(122-C ,123-H ) : 0.9381 B(122-C ,124-C ) : 0.8205 B(122-C ,128-C ) : 0.8775 B(124-C ,125-H ) : 0.9806 B(124-C ,126-H ) : 0.9626 B(124-C ,127-H ) : 0.9775 B(128-C ,129-H ) : 0.9691 B(128-C ,130-H ) : 0.9759 B(128-C ,131-H ) : 0.9700 B(132-C ,133-H ) : 0.9315 B(132-C ,134-C ) : 0.8449 B(132-C ,138-C ) : 0.8409 B(134-C ,135-H ) : 0.9759 B(134-C ,136-H ) : 0.9531 B(134-C ,137-H ) : 0.9658 B(138-C ,139-H ) : 0.9660 B(138-C ,140-H ) : 0.9672 B(138-C ,141-H ) : 0.9836 B(142-C ,143-H ) : 0.9495 B(142-C ,144-C ) : 0.8737 B(142-C ,148-C ) : 0.8420 B(144-C ,145-H ) : 0.9637 B(144-C ,146-H ) : 0.9668 B(144-C ,147-H ) : 0.9760 B(148-C ,149-H ) : 0.9767 B(148-C ,150-H ) : 0.9686 B(148-C ,151-H ) : 0.9701 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 43 sec Total time .... 223.500 sec Sum of individual times .... 215.832 sec ( 96.6%) SCF preparation .... 8.631 sec ( 3.9%) Fock matrix formation .... 100.977 sec ( 45.2%) Startup .... 3.500 sec ( 3.5% of F) Split-RI-J .... 39.237 sec ( 38.9% of F) XC integration .... 41.506 sec ( 41.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 3.572 sec ( 8.6% of XC) Density eval. .... 18.934 sec ( 45.6% of XC) XC-Functional eval. .... 0.502 sec ( 1.2% of XC) XC-Potential eval. .... 10.816 sec ( 26.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 12.822 sec ( 5.7%) Total Energy calculation .... 5.679 sec ( 2.5%) Population analysis .... 1.752 sec ( 0.8%) Orbital Transformation .... 3.404 sec ( 1.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 11.721 sec ( 5.2%) SOSCF solution .... 70.846 sec ( 31.7%) Finished LeanSCF after 224.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 373.1 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 -0.100101981 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.075402421 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -5257.808198866996 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.9 sec) Split-RIJ-J gradient (SHARK) ... done ( 3.3 sec) XC gradient ... done ( 9.0 sec) Dispersion correction ... done ( 0.2 sec) ------------------- DISPERSION GRADIENT ------------------- 1 Sc : 0.000012250 -0.000092553 0.000090518 2 P : 0.000156451 -0.000237663 -0.000082998 3 N : 0.000116106 -0.000059082 0.000133572 4 C : -0.000072444 -0.000037123 -0.000097631 5 P : 0.000074326 0.000373608 -0.000071935 6 C : 0.000082804 -0.000136614 0.000081648 7 C : 0.000056238 -0.000182164 0.000113757 8 H : 0.000006924 -0.000081201 0.000023125 9 C : 0.000045618 -0.000145322 0.000170793 10 C : 0.000036318 -0.000075386 0.000188777 11 H : 0.000001740 -0.000011269 0.000062365 12 C : 0.000071624 -0.000061319 0.000253442 13 H : 0.000016455 -0.000023737 0.000100002 14 C : 0.000012905 -0.000157895 0.000094503 15 H : 0.000004755 -0.000052233 0.000035803 16 H : 0.000004992 -0.000035048 0.000028540 17 H : 0.000006450 -0.000056342 0.000025870 18 C : 0.000121740 -0.000003633 0.000115761 19 C : 0.000138284 0.000083680 0.000045253 20 C : 0.000208620 0.000136973 -0.000004022 21 H : 0.000067377 0.000047882 -0.000015201 22 C : 0.000240670 0.000039379 0.000041719 23 C : 0.000253167 0.000023441 0.000077735 24 H : 0.000071086 -0.000014135 0.000025548 25 C : 0.000238266 -0.000034885 0.000144856 26 H : 0.000083725 0.000000451 0.000057613 27 C : 0.000177705 0.000081874 -0.000005519 28 H : 0.000043602 0.000021244 0.000008607 29 H : 0.000062086 0.000030147 -0.000005383 30 H : 0.000047661 0.000017626 -0.000010118 31 C : -0.000004584 -0.000166812 -0.000150652 32 H : -0.000013329 -0.000059439 -0.000045767 33 C : -0.000012129 -0.000201690 -0.000096410 34 H : 0.000026237 -0.000083284 -0.000074000 35 H : 0.000005716 -0.000104505 -0.000039879 36 H : -0.000000923 -0.000079173 -0.000040530 37 C : -0.000025099 -0.000092599 -0.000189154 38 H : -0.000018175 -0.000034896 -0.000058070 39 H : -0.000009147 -0.000022048 -0.000070109 40 H : -0.000007948 -0.000033651 -0.000098980 41 C : 0.000162508 -0.000060745 -0.000171529 42 H : 0.000062668 -0.000043630 -0.000065544 43 C : 0.000179542 -0.000127145 -0.000119793 44 H : 0.000088668 -0.000052191 -0.000045205 45 H : 0.000078638 -0.000031067 -0.000037140 46 H : 0.000065242 -0.000025361 -0.000037315 47 C : 0.000106627 -0.000019763 -0.000239169 48 H : 0.000052076 -0.000004622 -0.000122928 49 H : 0.000038165 0.000010128 -0.000066935 50 H : 0.000056651 -0.000006750 -0.000079811 51 C : 0.000022057 0.000162430 0.000126417 52 H : 0.000044928 0.000078932 0.000049601 53 C : 0.000014846 0.000116685 0.000240452 54 H : -0.000011146 0.000052969 0.000093273 55 H : 0.000011638 0.000048253 0.000116260 56 H : 0.000018167 0.000033340 0.000087670 57 C : 0.000034278 0.000219506 0.000091382 58 H : 0.000011952 0.000063523 0.000045822 59 H : 0.000005404 0.000082959 0.000023664 60 H : -0.000003886 0.000080446 0.000047170 61 C : 0.000020474 0.000160351 -0.000169868 62 H : -0.000006227 0.000053163 -0.000055121 63 C : 0.000030227 0.000098312 -0.000224014 64 H : 0.000013352 0.000050069 -0.000095515 65 H : 0.000002624 0.000026065 -0.000070023 66 H : 0.000013061 0.000057417 -0.000109465 67 C : -0.000011577 0.000161120 -0.000157337 68 H : 0.000012302 0.000064722 -0.000096787 69 H : -0.000010745 0.000043454 -0.000059335 70 H : 0.000010605 0.000079910 -0.000061366 71 C : 0.000006715 -0.000017397 0.000129620 72 H : 0.000002698 -0.000029085 0.000072327 73 C : -0.000025369 -0.000012778 0.000167672 74 H : -0.000022220 0.000004226 0.000090425 75 C : -0.000010115 -0.000014175 0.000045521 76 H : -0.000009130 -0.000002870 0.000031902 77 C : -0.000006586 0.000017076 -0.000128887 78 H : -0.000002673 0.000028961 -0.000072121 79 C : 0.000025425 0.000012500 -0.000167036 80 H : 0.000022367 -0.000004409 -0.000090313 81 C : 0.000010282 0.000013917 -0.000044651 82 H : 0.000009282 0.000002779 -0.000031506 83 Sc : -0.000013046 0.000093126 -0.000090340 84 P : -0.000156553 0.000237320 0.000081976 85 N : -0.000115870 0.000059085 -0.000133569 86 C : 0.000073277 0.000036625 0.000099614 87 P : -0.000074532 -0.000373570 0.000072784 88 C : -0.000082797 0.000136644 -0.000081718 89 C : -0.000056297 0.000181993 -0.000113990 90 H : -0.000006896 0.000081242 -0.000023164 91 C : -0.000045499 0.000145360 -0.000170986 92 C : -0.000036180 0.000075184 -0.000188892 93 H : -0.000001635 0.000011228 -0.000062381 94 C : -0.000071336 0.000061286 -0.000253643 95 H : -0.000016321 0.000023711 -0.000100102 96 C : -0.000012758 0.000157863 -0.000094754 97 H : -0.000004814 0.000052370 -0.000035920 98 H : -0.000004812 0.000034995 -0.000028572 99 H : -0.000006351 0.000056325 -0.000025871 100 C : -0.000121541 0.000003767 -0.000115955 101 C : -0.000138186 -0.000083607 -0.000045337 102 C : -0.000208753 -0.000136804 0.000003582 103 H : -0.000067428 -0.000047834 0.000015073 104 C : -0.000240485 -0.000039265 -0.000042304 105 C : -0.000252972 -0.000023339 -0.000078376 106 H : -0.000070976 0.000014162 -0.000025756 107 C : -0.000237871 0.000034976 -0.000145430 108 H : -0.000083622 -0.000000428 -0.000057822 109 C : -0.000177733 -0.000081864 0.000004943 110 H : -0.000043610 -0.000021275 -0.000008732 111 H : -0.000062109 -0.000030113 0.000005239 112 H : -0.000047661 -0.000017557 0.000009968 113 C : 0.000004393 0.000166827 0.000150690 114 H : 0.000013261 0.000059452 0.000045768 115 C : 0.000012201 0.000201522 0.000096949 116 H : -0.000026222 0.000083171 0.000074268 117 H : -0.000005908 0.000104550 0.000040182 118 H : 0.000000960 0.000079103 0.000040673 119 C : 0.000024972 0.000092535 0.000189092 120 H : 0.000018177 0.000034873 0.000058052 121 H : 0.000008971 0.000022078 0.000070068 122 H : 0.000007957 0.000033624 0.000098877 123 C : -0.000162932 0.000060958 0.000171022 124 H : -0.000062846 0.000043710 0.000065340 125 C : -0.000179787 0.000127330 0.000119144 126 H : -0.000088792 0.000052302 0.000044908 127 H : -0.000078743 0.000031157 0.000036864 128 H : -0.000065307 0.000025443 0.000037096 129 C : -0.000107205 0.000019923 0.000238823 130 H : -0.000052319 0.000004719 0.000122775 131 H : -0.000038299 -0.000010077 0.000066809 132 H : -0.000056890 0.000006825 0.000079611 133 C : -0.000021944 -0.000162623 -0.000125936 134 H : -0.000044865 -0.000079055 -0.000049323 135 C : -0.000014746 -0.000116972 -0.000240254 136 H : 0.000011248 -0.000053062 -0.000093206 137 H : -0.000011646 -0.000048385 -0.000116151 138 H : -0.000018323 -0.000033452 -0.000087687 139 C : -0.000034149 -0.000219683 -0.000091048 140 H : -0.000011970 -0.000063627 -0.000045724 141 H : -0.000005318 -0.000082969 -0.000023513 142 H : 0.000003961 -0.000080501 -0.000047066 143 C : -0.000020701 -0.000160141 0.000170008 144 H : 0.000006103 -0.000053101 0.000055188 145 C : -0.000030641 -0.000098040 0.000223989 146 H : -0.000013624 -0.000049970 0.000095505 147 H : -0.000002768 -0.000025994 0.000070008 148 H : -0.000013231 -0.000057302 0.000109445 149 C : 0.000011903 -0.000160856 0.000157567 150 H : -0.000011943 -0.000064629 0.000096848 151 H : 0.000010876 -0.000043332 0.000059376 152 H : -0.000010414 -0.000079765 0.000061489 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0020162306 RMS gradient ... 0.0000944186 MAX gradient ... 0.0003736081 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 Sc : -0.000003621 0.000014614 0.000015145 2 P : -0.000000126 0.000000959 -0.000000134 3 N : 0.000000287 -0.000015463 -0.000003934 4 C : -0.000002882 -0.000001111 -0.000002209 5 P : -0.000002184 0.000001522 0.000000722 6 C : 0.000001195 0.000003467 0.000002197 7 C : 0.000000369 0.000000423 -0.000000140 8 H : -0.000000199 -0.000000280 -0.000000123 9 C : -0.000000950 0.000000117 0.000000545 10 C : -0.000000297 -0.000000106 -0.000000054 11 H : -0.000000650 -0.000000648 0.000000565 12 C : -0.000000465 -0.000001014 0.000000544 13 H : -0.000000080 -0.000000427 0.000000413 14 C : -0.000000435 -0.000001370 0.000000328 15 H : -0.000000777 -0.000000376 -0.000001933 16 H : -0.000002751 -0.000000134 0.000001821 17 H : 0.000001261 0.000000156 0.000001122 18 C : -0.000003492 0.000004434 -0.000003874 19 C : -0.000005753 -0.000006335 0.000000335 20 C : 0.000005931 0.000000977 -0.000000035 21 H : 0.000000877 -0.000001447 0.000001416 22 C : -0.000009708 0.000018866 0.000002458 23 C : 0.000001164 -0.000008257 0.000001510 24 H : 0.000000705 -0.000000885 0.000001362 25 C : 0.000006202 -0.000000811 -0.000000376 26 H : -0.000000653 0.000000262 0.000002504 27 C : 0.000002674 -0.000003686 -0.000001318 28 H : 0.000005382 -0.000000396 0.000000687 29 H : -0.000000487 -0.000004806 -0.000000843 30 H : 0.000005207 -0.000000475 -0.000002551 31 C : 0.000000685 -0.000000840 0.000001430 32 H : 0.000000025 -0.000000184 -0.000000423 33 C : -0.000000572 -0.000000091 -0.000000688 34 H : -0.000001466 0.000000021 0.000001086 35 H : 0.000000223 -0.000000393 0.000000737 36 H : -0.000000239 0.000000123 0.000000335 37 C : -0.000001611 0.000000266 0.000000032 38 H : -0.000001374 0.000000394 0.000000560 39 H : 0.000000149 -0.000001679 -0.000001237 40 H : 0.000001347 0.000000313 0.000001030 41 C : 0.000000060 0.000000099 0.000001175 42 H : 0.000000502 -0.000001019 -0.000000336 43 C : 0.000000345 0.000000236 0.000000742 44 H : -0.000000046 -0.000001004 0.000000380 45 H : -0.000000140 -0.000000490 0.000000387 46 H : 0.000000175 -0.000000403 0.000000405 47 C : -0.000000674 -0.000001196 0.000000201 48 H : 0.000000968 -0.000000919 0.000000638 49 H : -0.000000620 -0.000000259 0.000000811 50 H : 0.000000286 -0.000000849 -0.000000562 51 C : -0.000001555 0.000000569 -0.000000700 52 H : 0.000002217 0.000001527 0.000000769 53 C : 0.000001060 0.000000061 -0.000000653 54 H : -0.000000023 0.000000240 0.000000643 55 H : -0.000000251 -0.000001121 -0.000000244 56 H : -0.000000740 -0.000000363 0.000000187 57 C : -0.000000375 -0.000001594 0.000000365 58 H : 0.000002683 -0.000000241 0.000001675 59 H : -0.000001480 0.000000727 0.000000971 60 H : 0.000000023 -0.000001632 -0.000003314 61 C : 0.000000970 -0.000000093 0.000001266 62 H : 0.000001037 -0.000001017 0.000000177 63 C : 0.000001447 -0.000000974 0.000000221 64 H : -0.000000207 -0.000000647 -0.000000043 65 H : 0.000000803 0.000000041 0.000000368 66 H : -0.000000623 0.000000699 0.000000161 67 C : 0.000001050 0.000000049 -0.000000581 68 H : -0.000000753 0.000000255 0.000000974 69 H : 0.000000762 -0.000000755 -0.000000400 70 H : 0.000001991 0.000001587 -0.000000039 71 C : -0.000000199 0.000001266 0.000004651 72 H : -0.000000419 -0.000001593 0.000000976 73 C : 0.000000408 -0.000002160 -0.000001601 74 H : -0.000000303 -0.000000852 0.000000319 75 C : 0.000000058 -0.000001782 -0.000004101 76 H : 0.000000715 -0.000000028 -0.000001175 77 C : -0.000001001 0.000007510 -0.000000096 78 H : 0.000000882 0.000000986 0.000000351 79 C : 0.000000522 -0.000018515 -0.000012367 80 H : 0.000000276 -0.000000390 -0.000001260 81 C : 0.000000842 0.000004697 0.000002216 82 H : -0.000001399 -0.000000331 0.000000919 83 Sc : -0.000000960 0.000007281 0.000005878 84 P : 0.000000745 0.000000247 0.000000772 85 N : -0.000000985 -0.000002161 -0.000003567 86 C : -0.000000629 -0.000001585 -0.000002561 87 P : -0.000001468 -0.000000525 -0.000001999 88 C : -0.000001597 -0.000000536 0.000000002 89 C : 0.000000358 -0.000000053 0.000000040 90 H : -0.000000505 0.000000136 -0.000000307 91 C : 0.000000705 0.000000634 -0.000000579 92 C : 0.000000598 -0.000000636 -0.000000383 93 H : 0.000001633 0.000000412 -0.000000592 94 C : 0.000000407 0.000000894 -0.000000204 95 H : 0.000000553 0.000000309 -0.000000680 96 C : 0.000001700 0.000000898 -0.000001185 97 H : 0.000000373 0.000000151 0.000002796 98 H : 0.000003335 0.000000018 -0.000002496 99 H : -0.000002143 0.000000299 -0.000000784 100 C : 0.000004163 -0.000004207 0.000004909 101 C : 0.000004422 0.000008421 0.000001720 102 C : -0.000007374 -0.000000063 -0.000001127 103 H : -0.000000467 0.000001331 -0.000001576 104 C : 0.000009589 -0.000014872 -0.000002612 105 C : 0.000001875 0.000007902 -0.000000710 106 H : -0.000000533 0.000000362 -0.000003060 107 C : -0.000006417 -0.000001565 0.000002475 108 H : 0.000000330 0.000000651 -0.000002111 109 C : 0.000000013 0.000002317 0.000000159 110 H : 0.000000220 0.000002040 -0.000000532 111 H : 0.000001401 0.000005893 -0.000000428 112 H : -0.000006142 -0.000000861 0.000001654 113 C : -0.000000178 0.000000751 0.000000015 114 H : 0.000000614 -0.000000103 -0.000000898 115 C : 0.000000226 0.000000532 0.000000445 116 H : -0.000000721 0.000000612 0.000000282 117 H : 0.000001248 -0.000000270 -0.000000269 118 H : -0.000000158 0.000000084 -0.000000392 119 C : 0.000000804 0.000000008 -0.000000513 120 H : 0.000001022 0.000000362 -0.000000116 121 H : 0.000000517 0.000001846 -0.000000456 122 H : -0.000000838 -0.000000868 0.000000720 123 C : -0.000000550 0.000000190 0.000001034 124 H : 0.000000196 -0.000000178 -0.000000746 125 C : -0.000000236 0.000000358 -0.000000383 126 H : 0.000001100 -0.000000494 -0.000000778 127 H : -0.000000409 0.000000376 -0.000000755 128 H : -0.000000856 0.000001659 -0.000000037 129 C : 0.000000437 0.000000386 -0.000000786 130 H : -0.000000112 -0.000001211 -0.000000064 131 H : -0.000000387 0.000001162 -0.000000410 132 H : -0.000000413 0.000000944 -0.000000364 133 C : -0.000000385 -0.000000110 -0.000001173 134 H : 0.000000024 0.000000106 0.000001121 135 C : -0.000000440 0.000000211 0.000001097 136 H : -0.000000053 -0.000001543 -0.000001988 137 H : -0.000001393 0.000001303 0.000000115 138 H : 0.000001907 0.000000126 0.000000177 139 C : -0.000000434 0.000001080 0.000000005 140 H : -0.000000778 0.000000120 -0.000001136 141 H : 0.000000912 -0.000000185 -0.000000312 142 H : -0.000000466 0.000000747 0.000001071 143 C : 0.000000490 0.000000164 -0.000000558 144 H : -0.000000627 0.000000336 -0.000001078 145 C : -0.000001641 0.000000798 -0.000000290 146 H : -0.000000052 0.000001174 -0.000000438 147 H : -0.000001215 0.000000355 -0.000000508 148 H : 0.000000342 0.000000601 0.000000822 149 C : -0.000001233 -0.000000601 0.000000638 150 H : 0.000000344 0.000000346 -0.000000800 151 H : -0.000001057 0.000001501 0.000000669 152 H : -0.000000925 -0.000001829 0.000000642 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001030044 -0.0004199694 -0.0006873928 Norm of the Cartesian gradient ... 0.0000580014 RMS gradient ... 0.0000027162 MAX gradient ... 0.0000188655 ------- TIMINGS ------- Total SCF gradient time .... 13.636 sec Densities .... 0.094 sec ( 0.7%) One electron gradient .... 0.925 sec ( 6.8%) RI-J Coulomb gradient .... 3.253 sec ( 23.9%) XC gradient .... 8.958 sec ( 65.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 408.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... BAFHUQ-raman.gbw Number of atoms ... 152 Number of basis functions ... 1754 Max core memory ... 7000 MB Electric field perturbation ... YES 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 ... 0.000340 -0.000151 0.000536 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 456 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 3 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (BAFHUQ-raman.grid_cpscf.tmp) Recalculating density on grid ... (BAFHUQ-raman.grho_cpscf0.tmp) done Calculating the xc-kernel ... (BAFHUQ-raman.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1754 Dimension of the CPSCF-problem ... 406725 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 3.0e-06 Number of perturbations ... 3 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.7370e+02 ( 6.4 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.3849e+01 ( 6.1 sec 0/ 3 done) ITERATION 2: ||err||_max = 4.6476e+00 ( 6.1 sec 0/ 3 done) ITERATION 3: ||err||_max = 1.6227e+00 ( 6.1 sec 0/ 3 done) ITERATION 4: ||err||_max = 6.3934e-01 ( 6.1 sec 0/ 3 done) ITERATION 5: ||err||_max = 2.6712e-01 ( 6.1 sec 0/ 3 done) ITERATION 6: ||err||_max = 9.5823e-02 ( 6.2 sec 0/ 3 done) ITERATION 7: ||err||_max = 2.6765e-02 ( 6.2 sec 0/ 3 done) ITERATION 8: ||err||_max = 9.6298e-03 ( 6.3 sec 0/ 3 done) ITERATION 9: ||err||_max = 3.7428e-03 ( 6.2 sec 0/ 3 done) ITERATION 10: ||err||_max = 1.2660e-03 ( 6.2 sec 0/ 3 done) ITERATION 11: ||err||_max = 4.8767e-04 ( 6.3 sec 0/ 3 done) ITERATION 12: ||err||_max = 2.2501e-04 ( 6.2 sec 0/ 3 done) ITERATION 13: ||err||_max = 9.8084e-05 ( 6.2 sec 0/ 3 done) ITERATION 14: ||err||_max = 3.7507e-05 ( 6.6 sec 0/ 3 done) ITERATION 15: ||err||_max = 1.2041e-05 ( 6.3 sec 0/ 3 done) ITERATION 16: ||err||_max = 3.9250e-06 ( 6.3 sec 0/ 3 done) ITERATION 17: ||err||_max = 1.4973e-06 ( 6.3 sec 3/ 3 done) CP-SCF equations solved in 112.4 sec Response densities calculated in 0.3 sec Maximum memory used throughout the entire SCFRESP-calculation: 509.2 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... BAFHUQ-raman.gbw Number of atoms ... 152 Number of basis functions ... 1754 Max core memory ... 7000 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... YES 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 ... 0.000340 -0.000151 0.000536 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 ... NO IR spectrum ... NO 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 : -5257.7834993069936900 Eh Basis : AO X Y Z Electronic contribution: 0.029415500 -0.013191527 0.041373187 Nuclear contribution : -0.030772892 0.012779240 -0.041010333 ----------------------------------------- Total Dipole Moment : -0.001357392 -0.000412287 0.000362854 ----------------------------------------- Magnitude (a.u.) : 0.001464294 Magnitude (Debye) : 0.003721939 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.001528 0.000811 0.000658 Rotational constants in MHz : 45.809195 24.303823 19.740243 Dipole components along the rotational axes: x,y,z [a.u.] : 0.001347 -0.000441 0.000367 x,y,z [Debye]: 0.003424 -0.001121 0.000934 Dipole moment calculation done in 0.4 sec --------------------------------------------------- STATIC POLARIZABILITY TENSOR (Dipole/Dipole) --------------------------------------------------- Method : SCF Type of density : Electron Density Type of derivative : Electric Field (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO The raw cartesian tensor (atomic units): 1206.653749438 31.730633937 20.032620416 31.730633937 947.970314494 -40.489707831 20.032620416 -40.489707831 726.433251797 diagonalized tensor: 717.950904660 952.144561877 1210.961849193 Orientation: -0.051957019 -0.107252504 -0.992873289 0.180075434 0.976912958 -0.114951771 0.982279648 -0.184764640 -0.031443944 Isotropic polarizability : 960.35244 Polarizability tensor calculation done in 0.7 sec Maximum memory used throughout the entire PROP-calculation: 354.2 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (128-process run) ---------------------------------------------------------------------------- Number of atoms ... 152 Central differences ... used Translation invariance ... used Number of displacements ... 912 - 6 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... on Polarizability calculation ... 1 Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >BAFHUQ-raman.lastscf Integral program output ... >BAFHUQ-raman.lastint Gradient program output ... >BAFHUQ-raman.lastgrad Dipole moment program output ... >BAFHUQ-raman.lastmom List of participating nodes ... BAFHUQ-raman.hostnames << Calculating gradient on displaced geometry 37 (of 906) >> << Calculating gradient on displaced geometry 22 (of 906) >> << Calculating gradient on displaced geometry 59 (of 906) >> << Calculating gradient on displaced geometry 66 (of 906) >> << Calculating gradient on displaced geometry 71 (of 906) >> << Calculating gradient on displaced geometry 119 (of 906) >> << Calculating gradient on displaced geometry 25 (of 906) >> << Calculating gradient on displaced geometry 48 (of 906) >> << Calculating gradient on displaced geometry 62 (of 906) >> << Calculating gradient on displaced geometry 84 (of 906) >> << Calculating gradient on displaced geometry 110 (of 906) >> << Calculating gradient on displaced geometry 74 (of 906) >> << Calculating gradient on displaced geometry 94 (of 906) >> << Calculating gradient on displaced geometry 8 (of 906) >> << Calculating gradient on displaced geometry 36 (of 906) >> << Calculating gradient on displaced geometry 126 (of 906) >> << Calculating gradient on displaced geometry 90 (of 906) >> << Calculating gradient on displaced geometry 12 (of 906) >> << Calculating gradient on displaced geometry 76 (of 906) >> << Calculating gradient on displaced geometry 33 (of 906) >> << Calculating gradient on displaced geometry 106 (of 906) >> << Calculating gradient on displaced geometry 112 (of 906) >> << Calculating gradient on displaced geometry 122 (of 906) >> << Calculating gradient on displaced geometry 80 (of 906) >> << Calculating gradient on displaced geometry 73 (of 906) >> << Calculating gradient on displaced geometry 89 (of 906) >> << Calculating gradient on displaced geometry 95 (of 906) >> << Calculating gradient on displaced geometry 86 (of 906) >> << Calculating gradient on displaced geometry 98 (of 906) >> << Calculating gradient on displaced geometry 1 (of 906) >> << Calculating gradient on displaced geometry 17 (of 906) >> << Calculating gradient on displaced geometry 118 (of 906) >> << Calculating gradient on displaced geometry 15 (of 906) >> << Calculating gradient on displaced geometry 29 (of 906) >> << Calculating gradient on displaced geometry 31 (of 906) >> << Calculating gradient on displaced geometry 43 (of 906) >> << Calculating gradient on displaced geometry 58 (of 906) >> << Calculating gradient on displaced geometry 103 (of 906) >> << Calculating gradient on displaced geometry 41 (of 906) >> << Calculating gradient on displaced geometry 128 (of 906) >> << Calculating gradient on displaced geometry 93 (of 906) >> << Calculating gradient on displaced geometry 125 (of 906) >> << Calculating gradient on displaced geometry 114 (of 906) >> << Calculating gradient on displaced geometry 97 (of 906) >> << Calculating gradient on displaced geometry 107 (of 906) >> << Calculating gradient on displaced geometry 53 (of 906) >> << Calculating gradient on displaced geometry 16 (of 906) >> << Calculating gradient on displaced geometry 72 (of 906) >> << Calculating gradient on displaced geometry 23 (of 906) >> << Calculating gradient on displaced geometry 68 (of 906) >> << Calculating gradient on displaced geometry 5 (of 906) >> << Calculating gradient on displaced geometry 123 (of 906) >> << Calculating gradient on displaced geometry 70 (of 906) >> << Calculating gradient on displaced geometry 18 (of 906) >> << Calculating gradient on displaced geometry 46 (of 906) >> << Calculating gradient on displaced geometry 67 (of 906) >> << Calculating gradient on displaced geometry 79 (of 906) >> << Calculating gradient on displaced geometry 13 (of 906) >> << Calculating gradient on displaced geometry 78 (of 906) >> << Calculating gradient on displaced geometry 39 (of 906) >> << Calculating gradient on displaced geometry 92 (of 906) >> << Calculating gradient on displaced geometry 3 (of 906) >> << Calculating gradient on displaced geometry 99 (of 906) >> << Calculating gradient on displaced geometry 120 (of 906) >> << Calculating gradient on displaced geometry 109 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Calculating gradient on displaced geometry 27 (of 906) >> << Calculating gradient on displaced geometry 88 (of 906) >> << Calculating gradient on displaced geometry 82 (of 906) >> << Calculating gradient on displaced geometry 65 (of 906) >> << Calculating gradient on displaced geometry 49 (of 906) >> << Calculating gradient on displaced geometry 26 (of 906) >> << Calculating gradient on displaced geometry 116 (of 906) >> << Calculating gradient on displaced geometry 11 (of 906) >> << Calculating gradient on displaced geometry 21 (of 906) >> << Calculating gradient on displaced geometry 81 (of 906) >> << Calculating gradient on displaced geometry 64 (of 906) >> << Calculating gradient on displaced geometry 104 (of 906) >> << Calculating gradient on displaced geometry 77 (of 906) >> << Calculating gradient on displaced geometry 45 (of 906) >> << Calculating gradient on displaced geometry 47 (of 906) >> << Calculating gradient on displaced geometry 96 (of 906) >> << Calculating gradient on displaced geometry 121 (of 906) >> << Calculating gradient on displaced geometry 115 (of 906) >> << Calculating gradient on displaced geometry 61 (of 906) >> << Calculating gradient on displaced geometry 69 (of 906) >> << Calculating gradient on displaced geometry 32 (of 906) >> << Calculating gradient on displaced geometry 111 (of 906) >> << Calculating gradient on displaced geometry 42 (of 906) >> << Calculating gradient on displaced geometry 38 (of 906) >> << Calculating gradient on displaced geometry 20 (of 906) >> << Calculating gradient on displaced geometry 56 (of 906) >> << Calculating gradient on displaced geometry 100 (of 906) >> << Calculating gradient on displaced geometry 34 (of 906) >> << Calculating gradient on displaced geometry 91 (of 906) >> << Calculating gradient on displaced geometry 127 (of 906) >> << Calculating gradient on displaced geometry 9 (of 906) >> << Calculating gradient on displaced geometry 85 (of 906) >> << Calculating gradient on displaced 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<< Calculating gradient on displaced geometry 131 (of 906) >> << Calculating gradient on displaced geometry 132 (of 906) >> << Calculating gradient on displaced geometry 133 (of 906) >> << Calculating gradient on displaced geometry 134 (of 906) >> << Calculating gradient on displaced geometry 135 (of 906) >> << Calculating gradient on displaced geometry 136 (of 906) >> << Calculating gradient on displaced geometry 137 (of 906) >> << Calculating gradient on displaced geometry 138 (of 906) >> << Calculating gradient on displaced geometry 139 (of 906) >> << Calculating gradient on displaced geometry 140 (of 906) >> << Calculating gradient on displaced geometry 141 (of 906) >> << Calculating gradient on displaced geometry 142 (of 906) >> << Calculating gradient on displaced geometry 143 (of 906) >> << Calculating gradient on displaced geometry 144 (of 906) >> << Calculating gradient on displaced geometry 145 (of 906) >> << Calculating gradient on displaced geometry 146 (of 906) >> << Calculating gradient on displaced geometry 147 (of 906) >> << Calculating gradient on displaced geometry 148 (of 906) >> << Calculating gradient on displaced geometry 149 (of 906) >> << Calculating gradient on displaced geometry 150 (of 906) >> << Calculating gradient on displaced geometry 151 (of 906) >> << Calculating gradient on displaced geometry 152 (of 906) >> << Calculating gradient on displaced geometry 153 (of 906) >> << Calculating gradient on displaced geometry 154 (of 906) >> << Calculating gradient on displaced geometry 155 (of 906) >> << Calculating gradient on displaced geometry 156 (of 906) >> << Calculating gradient on displaced geometry 157 (of 906) >> << Calculating gradient on displaced geometry 158 (of 906) >> << Calculating gradient on displaced geometry 159 (of 906) >> << Calculating gradient on displaced geometry 160 (of 906) >> << Calculating gradient on displaced geometry 161 (of 906) >> << Calculating gradient on displaced geometry 162 (of 906) >> << Calculating gradient on displaced geometry 163 (of 906) >> << Calculating gradient on displaced geometry 164 (of 906) >> << Calculating gradient on displaced geometry 165 (of 906) >> << Calculating gradient on displaced geometry 166 (of 906) >> << Calculating gradient on displaced geometry 167 (of 906) >> << Calculating gradient on displaced geometry 168 (of 906) >> << Calculating gradient on displaced geometry 169 (of 906) >> << Calculating gradient on displaced geometry 170 (of 906) >> << Calculating gradient on displaced geometry 171 (of 906) >> << Calculating gradient on displaced geometry 172 (of 906) >> << Calculating gradient on displaced geometry 173 (of 906) >> << Calculating gradient on displaced geometry 174 (of 906) >> << Calculating gradient on displaced geometry 175 (of 906) >> << Calculating gradient on displaced geometry 176 (of 906) >> << Calculating gradient on displaced geometry 177 (of 906) >> << Calculating gradient on displaced geometry 178 (of 906) >> << Calculating gradient on displaced geometry 179 (of 906) >> << Calculating gradient on displaced geometry 180 (of 906) >> << Calculating gradient on displaced geometry 181 (of 906) >> << Calculating gradient on displaced geometry 182 (of 906) >> << Calculating gradient on displaced geometry 183 (of 906) >> << Calculating gradient on displaced geometry 184 (of 906) >> << Calculating gradient on displaced geometry 185 (of 906) >> << Calculating gradient on displaced geometry 186 (of 906) >> << Calculating gradient on displaced geometry 187 (of 906) >> << Calculating gradient on displaced geometry 188 (of 906) >> << Calculating gradient on displaced geometry 189 (of 906) >> << Calculating gradient on displaced geometry 190 (of 906) >> << Calculating gradient on displaced geometry 191 (of 906) >> << Calculating gradient on displaced geometry 192 (of 906) >> << Calculating gradient on displaced geometry 193 (of 906) >> << Calculating gradient on displaced geometry 194 (of 906) >> << Calculating gradient on displaced geometry 195 (of 906) >> << Calculating gradient on displaced geometry 196 (of 906) >> << Calculating gradient on displaced geometry 197 (of 906) >> << Calculating gradient on displaced geometry 198 (of 906) >> << Calculating gradient on displaced geometry 199 (of 906) >> << Calculating gradient on displaced geometry 200 (of 906) >> << Calculating gradient on displaced geometry 201 (of 906) >> << Calculating gradient on displaced geometry 202 (of 906) >> << Calculating gradient on displaced geometry 203 (of 906) >> << Calculating gradient on displaced geometry 204 (of 906) >> << Calculating gradient on displaced geometry 205 (of 906) >> << Calculating gradient on displaced geometry 206 (of 906) >> << Calculating gradient on displaced geometry 207 (of 906) >> << Calculating gradient on displaced geometry 208 (of 906) >> << Calculating gradient on displaced geometry 209 (of 906) >> << Calculating gradient on displaced geometry 210 (of 906) >> << Calculating gradient on displaced geometry 211 (of 906) >> << Calculating gradient on displaced geometry 212 (of 906) >> << Calculating gradient on displaced geometry 213 (of 906) >> << Calculating gradient on displaced geometry 214 (of 906) >> << Calculating gradient on displaced geometry 215 (of 906) >> << Calculating gradient on displaced geometry 216 (of 906) >> << Calculating gradient on displaced geometry 217 (of 906) >> << Calculating gradient on displaced geometry 218 (of 906) >> << Calculating gradient on displaced geometry 219 (of 906) >> << Calculating gradient on displaced geometry 220 (of 906) >> << Calculating gradient on displaced geometry 221 (of 906) >> << Calculating gradient on displaced geometry 222 (of 906) >> << Calculating gradient on displaced geometry 223 (of 906) >> << Calculating gradient on displaced geometry 224 (of 906) >> << Calculating gradient on displaced geometry 225 (of 906) >> << Calculating gradient on displaced geometry 226 (of 906) >> << Calculating gradient on displaced geometry 227 (of 906) >> << Calculating gradient on displaced geometry 228 (of 906) >> << Calculating gradient on displaced geometry 229 (of 906) >> << Calculating gradient on displaced geometry 230 (of 906) >> << Calculating gradient on displaced geometry 231 (of 906) >> << Calculating gradient on displaced geometry 232 (of 906) >> << Calculating gradient on displaced geometry 233 (of 906) >> << Calculating gradient on displaced geometry 234 (of 906) >> << Calculating gradient on displaced geometry 235 (of 906) >> << Calculating gradient on displaced geometry 236 (of 906) >> << Calculating gradient on displaced geometry 237 (of 906) >> << Calculating gradient on displaced geometry 238 (of 906) >> << Calculating gradient on displaced geometry 239 (of 906) >> << Calculating gradient on displaced geometry 240 (of 906) >> << Calculating gradient on displaced geometry 241 (of 906) >> << Calculating gradient on displaced geometry 242 (of 906) >> << Calculating gradient on displaced geometry 243 (of 906) >> << Calculating gradient on displaced geometry 244 (of 906) >> << Calculating gradient on displaced geometry 245 (of 906) >> << Calculating gradient on displaced geometry 246 (of 906) >> << Calculating gradient on displaced geometry 247 (of 906) >> << Calculating gradient on displaced geometry 248 (of 906) >> << Calculating gradient on displaced geometry 249 (of 906) >> << Calculating gradient on displaced geometry 250 (of 906) >> << Calculating gradient on displaced geometry 251 (of 906) >> << Calculating gradient on displaced geometry 252 (of 906) >> << Calculating gradient on displaced geometry 253 (of 906) >> << Calculating gradient on displaced geometry 254 (of 906) >> << Calculating gradient on displaced geometry 255 (of 906) >> << Calculating gradient on displaced geometry 256 (of 906) >> << Calculating gradient on displaced geometry 257 (of 906) >> << Calculating gradient on displaced geometry 258 (of 906) >> << Calculating gradient on displaced geometry 259 (of 906) >> << Calculating gradient on displaced geometry 260 (of 906) >> << Calculating gradient on displaced geometry 261 (of 906) >> << Calculating gradient on displaced geometry 262 (of 906) >> << Calculating gradient on displaced geometry 263 (of 906) >> << Calculating gradient on displaced geometry 264 (of 906) >> << Calculating gradient on displaced geometry 265 (of 906) >> << Calculating gradient on displaced geometry 266 (of 906) >> << Calculating gradient on displaced geometry 267 (of 906) >> << Calculating gradient on displaced geometry 268 (of 906) >> << Calculating gradient on displaced geometry 269 (of 906) >> << Calculating gradient on displaced geometry 270 (of 906) >> << Calculating gradient on displaced geometry 271 (of 906) >> << Calculating gradient on displaced geometry 272 (of 906) >> << Calculating gradient on displaced geometry 273 (of 906) >> << Calculating gradient on displaced geometry 274 (of 906) >> << Calculating gradient on displaced geometry 275 (of 906) >> << Calculating gradient on displaced geometry 276 (of 906) >> << Calculating gradient on displaced geometry 277 (of 906) >> << Calculating gradient on displaced geometry 278 (of 906) >> << Calculating gradient on displaced geometry 279 (of 906) >> << Calculating gradient on displaced geometry 280 (of 906) >> << Calculating gradient on displaced geometry 281 (of 906) >> << Calculating gradient on displaced geometry 282 (of 906) >> << Calculating gradient on displaced geometry 283 (of 906) >> << Calculating gradient on displaced geometry 284 (of 906) >> << Calculating gradient on displaced geometry 285 (of 906) >> << Calculating gradient on displaced geometry 286 (of 906) >> << Calculating gradient on displaced geometry 287 (of 906) >> << Calculating gradient on displaced geometry 288 (of 906) >> << Calculating gradient on displaced geometry 289 (of 906) >> << Calculating gradient on displaced geometry 290 (of 906) >> << Calculating gradient on displaced geometry 291 (of 906) >> << Calculating gradient on displaced geometry 292 (of 906) >> << Calculating gradient on displaced geometry 293 (of 906) >> << Calculating gradient on displaced geometry 294 (of 906) >> << Calculating gradient on displaced geometry 295 (of 906) >> << Calculating gradient on displaced geometry 296 (of 906) >> << Calculating gradient on displaced geometry 297 (of 906) >> << Calculating gradient on displaced geometry 298 (of 906) >> << Calculating gradient on displaced geometry 299 (of 906) >> << Calculating gradient on displaced geometry 300 (of 906) >> << Calculating gradient on displaced geometry 301 (of 906) >> << Calculating gradient on displaced geometry 302 (of 906) >> << Calculating gradient on displaced geometry 303 (of 906) >> << Calculating gradient on displaced geometry 304 (of 906) >> << Calculating gradient on displaced geometry 305 (of 906) >> << Calculating gradient on displaced geometry 306 (of 906) >> << Calculating gradient on displaced geometry 307 (of 906) >> << Calculating gradient on displaced geometry 308 (of 906) >> << Calculating gradient on displaced geometry 309 (of 906) >> << Calculating gradient on displaced geometry 310 (of 906) >> << Calculating gradient on displaced geometry 311 (of 906) >> << Calculating gradient on displaced geometry 312 (of 906) >> << Calculating gradient on displaced geometry 313 (of 906) >> << Calculating gradient on displaced geometry 314 (of 906) >> << Calculating gradient on displaced geometry 315 (of 906) >> << Calculating gradient on displaced geometry 316 (of 906) >> << Calculating gradient on displaced geometry 317 (of 906) >> << Calculating gradient on displaced geometry 318 (of 906) >> << Calculating gradient on displaced geometry 319 (of 906) >> << Calculating gradient on displaced geometry 320 (of 906) >> << Calculating gradient on displaced geometry 321 (of 906) >> << Calculating gradient on displaced geometry 322 (of 906) >> << Calculating gradient on displaced geometry 323 (of 906) >> << Calculating gradient on displaced geometry 324 (of 906) >> << Calculating gradient on displaced geometry 325 (of 906) >> << Calculating gradient on displaced geometry 326 (of 906) >> << Calculating gradient on displaced geometry 327 (of 906) >> << Calculating gradient on displaced geometry 328 (of 906) >> << Calculating gradient on displaced geometry 329 (of 906) >> << Calculating gradient on displaced geometry 330 (of 906) >> << Calculating gradient on displaced geometry 331 (of 906) >> << Calculating gradient on displaced geometry 332 (of 906) >> << Calculating gradient on displaced geometry 333 (of 906) >> << Calculating gradient on displaced geometry 334 (of 906) >> << Calculating gradient on displaced geometry 335 (of 906) >> << Calculating gradient on displaced geometry 336 (of 906) >> << Calculating gradient on displaced geometry 337 (of 906) >> << Calculating gradient on displaced geometry 338 (of 906) >> << Calculating gradient on displaced geometry 339 (of 906) >> << Calculating gradient on displaced geometry 340 (of 906) >> << Calculating gradient on displaced geometry 341 (of 906) >> << Calculating gradient on displaced geometry 342 (of 906) >> << Calculating gradient on displaced geometry 343 (of 906) >> << Calculating gradient on displaced geometry 344 (of 906) >> << Calculating gradient on displaced geometry 345 (of 906) >> << Calculating gradient on displaced geometry 346 (of 906) >> << Calculating gradient on displaced geometry 347 (of 906) >> << Calculating gradient on displaced geometry 348 (of 906) >> << Calculating gradient on displaced geometry 349 (of 906) >> << Calculating gradient on displaced geometry 350 (of 906) >> << Calculating gradient on displaced geometry 351 (of 906) >> << Calculating gradient on displaced geometry 352 (of 906) >> << Calculating gradient on displaced geometry 353 (of 906) >> << Calculating gradient on displaced geometry 354 (of 906) >> << Calculating gradient on displaced geometry 355 (of 906) >> << Calculating gradient on displaced geometry 356 (of 906) >> << Calculating gradient on displaced geometry 357 (of 906) >> << Calculating gradient on displaced geometry 358 (of 906) >> << Calculating gradient on displaced geometry 359 (of 906) >> << Calculating gradient on displaced geometry 360 (of 906) >> << Calculating gradient on displaced geometry 361 (of 906) >> << Calculating gradient on displaced geometry 362 (of 906) >> << Calculating gradient on displaced geometry 363 (of 906) >> << Calculating gradient on displaced geometry 364 (of 906) >> << Calculating gradient on displaced geometry 365 (of 906) >> << Calculating gradient on displaced geometry 366 (of 906) >> << Calculating gradient on displaced geometry 367 (of 906) >> << Calculating gradient on displaced geometry 368 (of 906) >> << Calculating gradient on displaced geometry 369 (of 906) >> << Calculating gradient on displaced geometry 370 (of 906) >> << Calculating gradient on displaced geometry 371 (of 906) >> << Calculating gradient on displaced geometry 372 (of 906) >> << Calculating gradient on displaced geometry 373 (of 906) >> << Calculating gradient on displaced geometry 374 (of 906) >> << Calculating gradient on displaced geometry 375 (of 906) >> << Calculating gradient on displaced geometry 376 (of 906) >> << Calculating gradient on displaced geometry 377 (of 906) >> << Calculating gradient on displaced geometry 378 (of 906) >> << Calculating gradient on displaced geometry 379 (of 906) >> << Calculating gradient on displaced geometry 380 (of 906) >> << Calculating gradient on displaced geometry 381 (of 906) >> << Calculating gradient on displaced geometry 382 (of 906) >> << Calculating gradient on displaced geometry 383 (of 906) >> << Calculating gradient on displaced geometry 384 (of 906) >> << Calculating gradient on displaced geometry 385 (of 906) >> << Calculating gradient on displaced geometry 386 (of 906) >> << Calculating gradient on displaced geometry 387 (of 906) >> << Calculating gradient on displaced geometry 388 (of 906) >> << Calculating gradient on displaced geometry 389 (of 906) >> << Calculating gradient on displaced geometry 390 (of 906) >> << Calculating gradient on displaced geometry 391 (of 906) >> << Calculating gradient on displaced geometry 392 (of 906) >> << Calculating gradient on displaced geometry 393 (of 906) >> << Calculating gradient on displaced geometry 394 (of 906) >> << Calculating gradient on displaced geometry 395 (of 906) >> << Calculating gradient on displaced geometry 396 (of 906) >> << Calculating gradient on displaced geometry 397 (of 906) >> << Calculating gradient on displaced geometry 398 (of 906) >> << Calculating gradient on displaced geometry 399 (of 906) >> << Calculating gradient on displaced geometry 400 (of 906) >> << Calculating gradient on displaced geometry 401 (of 906) >> << Calculating gradient on displaced geometry 402 (of 906) >> << Calculating gradient on displaced geometry 403 (of 906) >> << Calculating gradient on displaced geometry 404 (of 906) >> << Calculating gradient on displaced geometry 405 (of 906) >> << Calculating gradient on displaced geometry 406 (of 906) >> << Calculating gradient on displaced geometry 407 (of 906) >> << Calculating gradient on displaced geometry 408 (of 906) >> << Calculating gradient on displaced geometry 409 (of 906) >> << Calculating gradient on displaced geometry 410 (of 906) >> << Calculating gradient on displaced geometry 411 (of 906) >> << Calculating gradient on displaced geometry 412 (of 906) >> << Calculating gradient on displaced geometry 413 (of 906) >> << Calculating gradient on displaced geometry 414 (of 906) >> << Calculating gradient on displaced geometry 415 (of 906) >> << Calculating gradient on displaced geometry 416 (of 906) >> << Calculating gradient on displaced geometry 417 (of 906) >> << Calculating gradient on displaced geometry 418 (of 906) >> << Calculating gradient on displaced geometry 419 (of 906) >> << Calculating gradient on displaced geometry 420 (of 906) >> << Calculating gradient on displaced geometry 421 (of 906) >> << Calculating gradient on displaced geometry 422 (of 906) >> << Calculating gradient on displaced geometry 423 (of 906) >> << Calculating gradient on displaced geometry 424 (of 906) >> << Calculating gradient on displaced geometry 425 (of 906) >> << Calculating gradient on displaced geometry 426 (of 906) >> << Calculating gradient on displaced geometry 427 (of 906) >> << Calculating gradient on displaced geometry 428 (of 906) >> << Calculating gradient on displaced geometry 429 (of 906) >> << Calculating gradient on displaced geometry 430 (of 906) >> << Calculating gradient on displaced geometry 431 (of 906) >> << Calculating gradient on displaced geometry 432 (of 906) >> << Calculating gradient on displaced geometry 433 (of 906) >> << Calculating gradient on displaced geometry 434 (of 906) >> << Calculating gradient on displaced geometry 435 (of 906) >> << Calculating gradient on displaced geometry 436 (of 906) >> << Calculating gradient on displaced geometry 437 (of 906) >> << Calculating gradient on displaced geometry 438 (of 906) >> << Calculating gradient on displaced geometry 439 (of 906) >> << Calculating gradient on displaced geometry 440 (of 906) >> << Calculating gradient on displaced geometry 441 (of 906) >> << Calculating gradient on displaced geometry 442 (of 906) >> << Calculating gradient on displaced geometry 443 (of 906) >> << Calculating gradient on displaced geometry 444 (of 906) >> << Calculating gradient on displaced geometry 445 (of 906) >> << Calculating gradient on displaced geometry 446 (of 906) >> << Calculating gradient on displaced geometry 447 (of 906) >> << Calculating gradient on displaced geometry 448 (of 906) >> << Calculating gradient on displaced geometry 449 (of 906) >> << Calculating gradient on displaced geometry 450 (of 906) >> << Calculating gradient on displaced geometry 451 (of 906) >> << Calculating gradient on displaced geometry 452 (of 906) >> << Calculating gradient on displaced geometry 453 (of 906) >> << Calculating gradient on displaced geometry 454 (of 906) >> << Calculating gradient on displaced geometry 455 (of 906) >> << Calculating gradient on displaced geometry 456 (of 906) >> << Calculating gradient on displaced geometry 457 (of 906) >> << Calculating gradient on displaced geometry 458 (of 906) >> << Calculating gradient on displaced geometry 459 (of 906) >> << Calculating gradient on displaced geometry 460 (of 906) >> << Calculating gradient on displaced geometry 461 (of 906) >> << Calculating gradient on displaced geometry 462 (of 906) >> << Calculating gradient on displaced geometry 463 (of 906) >> << Calculating gradient on displaced geometry 464 (of 906) >> << Calculating gradient on displaced geometry 465 (of 906) >> << Calculating gradient on displaced geometry 466 (of 906) >> << Calculating gradient on displaced geometry 467 (of 906) >> << Calculating gradient on displaced geometry 468 (of 906) >> << Calculating gradient on displaced geometry 469 (of 906) >> << Calculating gradient on displaced geometry 470 (of 906) >> << Calculating gradient on displaced geometry 471 (of 906) >> << Calculating gradient on displaced geometry 472 (of 906) >> << Calculating gradient on displaced geometry 473 (of 906) >> << Calculating gradient on displaced geometry 474 (of 906) >> << Calculating gradient on displaced geometry 475 (of 906) >> << Calculating gradient on displaced geometry 476 (of 906) >> << Calculating gradient on displaced geometry 477 (of 906) >> << Calculating gradient on displaced geometry 478 (of 906) >> << Calculating gradient on displaced geometry 479 (of 906) >> << Calculating gradient on displaced geometry 480 (of 906) >> << Calculating gradient on displaced geometry 481 (of 906) >> << Calculating gradient on displaced geometry 482 (of 906) >> << Calculating gradient on displaced geometry 483 (of 906) >> << Calculating gradient on displaced geometry 484 (of 906) >> << Calculating gradient on displaced geometry 485 (of 906) >> << Calculating gradient on displaced geometry 486 (of 906) >> << Calculating gradient on displaced geometry 487 (of 906) >> << Calculating gradient on displaced geometry 488 (of 906) >> << Calculating gradient on displaced geometry 489 (of 906) >> << Calculating gradient on displaced geometry 490 (of 906) >> << Calculating gradient on displaced geometry 491 (of 906) >> << Calculating gradient on displaced geometry 492 (of 906) >> << Calculating gradient on displaced geometry 493 (of 906) >> << Calculating gradient on displaced geometry 494 (of 906) >> << Calculating gradient on displaced geometry 495 (of 906) >> << Calculating gradient on displaced geometry 496 (of 906) >> << Calculating gradient on displaced geometry 497 (of 906) >> << Calculating gradient on displaced geometry 498 (of 906) >> << Calculating gradient on displaced geometry 499 (of 906) >> << Calculating gradient on displaced geometry 500 (of 906) >> << Calculating gradient on displaced geometry 501 (of 906) >> << Calculating gradient on displaced geometry 502 (of 906) >> << Calculating gradient on displaced geometry 503 (of 906) >> << Calculating gradient on displaced geometry 504 (of 906) >> << Calculating gradient on displaced geometry 505 (of 906) >> << Calculating gradient on displaced geometry 506 (of 906) >> << Calculating gradient on displaced geometry 507 (of 906) >> << Calculating gradient on displaced geometry 508 (of 906) >> << Calculating gradient on displaced geometry 509 (of 906) >> << Calculating gradient on displaced geometry 510 (of 906) >> << Calculating gradient on displaced geometry 511 (of 906) >> << Calculating gradient on displaced geometry 512 (of 906) >> << Calculating gradient on displaced geometry 513 (of 906) >> << Calculating gradient on displaced geometry 514 (of 906) >> << Calculating gradient on displaced geometry 515 (of 906) >> << Calculating gradient on displaced geometry 516 (of 906) >> << Calculating gradient on displaced geometry 517 (of 906) >> << Calculating gradient on displaced geometry 518 (of 906) >> << Calculating gradient on displaced geometry 519 (of 906) >> << Calculating gradient on displaced geometry 520 (of 906) >> << Calculating gradient on displaced geometry 521 (of 906) >> << Calculating gradient on displaced geometry 522 (of 906) >> << Calculating gradient on displaced geometry 523 (of 906) >> << Calculating gradient on displaced geometry 524 (of 906) >> << Calculating gradient on displaced geometry 525 (of 906) >> << Calculating gradient on displaced geometry 526 (of 906) >> << Calculating gradient on displaced geometry 527 (of 906) >> << Calculating gradient on displaced geometry 528 (of 906) >> << Calculating gradient on displaced geometry 529 (of 906) >> << Calculating gradient on displaced geometry 530 (of 906) >> << Calculating gradient on displaced geometry 531 (of 906) >> << Calculating gradient on displaced geometry 532 (of 906) >> << Calculating gradient on displaced geometry 533 (of 906) >> << Calculating gradient on displaced geometry 534 (of 906) >> << Calculating gradient on displaced geometry 535 (of 906) >> << Calculating gradient on displaced geometry 536 (of 906) >> << Calculating gradient on displaced geometry 537 (of 906) >> << Calculating gradient on displaced geometry 538 (of 906) >> << Calculating gradient on displaced geometry 539 (of 906) >> << Calculating gradient on displaced geometry 540 (of 906) >> << Calculating gradient on displaced geometry 541 (of 906) >> << Calculating gradient on displaced geometry 542 (of 906) >> << Calculating gradient on displaced geometry 543 (of 906) >> << Calculating gradient on displaced geometry 544 (of 906) >> << Calculating gradient on displaced geometry 545 (of 906) >> << Calculating gradient on displaced geometry 546 (of 906) >> << Calculating gradient on displaced geometry 547 (of 906) >> << Calculating gradient on displaced geometry 548 (of 906) >> << Calculating gradient on displaced geometry 549 (of 906) >> << Calculating gradient on displaced geometry 550 (of 906) >> << Calculating gradient on displaced geometry 551 (of 906) >> << Calculating gradient on displaced geometry 552 (of 906) >> << Calculating gradient on displaced geometry 553 (of 906) >> << Calculating gradient on displaced geometry 554 (of 906) >> << Calculating gradient on displaced geometry 555 (of 906) >> << Calculating gradient on displaced geometry 556 (of 906) >> << Calculating gradient on displaced geometry 557 (of 906) >> << Calculating gradient on displaced geometry 558 (of 906) >> << Calculating gradient on displaced geometry 559 (of 906) >> << Calculating gradient on displaced geometry 560 (of 906) >> << Calculating gradient on displaced geometry 561 (of 906) >> << Calculating gradient on displaced geometry 562 (of 906) >> << Calculating gradient on displaced geometry 563 (of 906) >> << Calculating gradient on displaced geometry 564 (of 906) >> << Calculating gradient on displaced geometry 565 (of 906) >> << Calculating gradient on displaced geometry 566 (of 906) >> << Calculating gradient on displaced geometry 567 (of 906) >> << Calculating gradient on displaced geometry 568 (of 906) >> << Calculating gradient on displaced geometry 569 (of 906) >> << Calculating gradient on displaced geometry 570 (of 906) >> << Calculating gradient on displaced geometry 571 (of 906) >> << Calculating gradient on displaced geometry 572 (of 906) >> << Calculating gradient on displaced geometry 573 (of 906) >> << Calculating gradient on displaced geometry 574 (of 906) >> << Calculating gradient on displaced geometry 575 (of 906) >> << Calculating gradient on displaced geometry 576 (of 906) >> << Calculating gradient on displaced geometry 577 (of 906) >> << Calculating gradient on displaced geometry 578 (of 906) >> << Calculating gradient on displaced geometry 579 (of 906) >> << Calculating gradient on displaced geometry 580 (of 906) >> << Calculating gradient on displaced geometry 581 (of 906) >> << Calculating gradient on displaced geometry 582 (of 906) >> << Calculating gradient on displaced geometry 583 (of 906) >> << Calculating gradient on displaced geometry 584 (of 906) >> << Calculating gradient on displaced geometry 585 (of 906) >> << Calculating gradient on displaced geometry 586 (of 906) >> << Calculating gradient on displaced geometry 587 (of 906) >> << Calculating gradient on displaced geometry 588 (of 906) >> << Calculating gradient on displaced geometry 589 (of 906) >> << Calculating gradient on displaced geometry 590 (of 906) >> << Calculating gradient on displaced geometry 591 (of 906) >> << Calculating gradient on displaced geometry 592 (of 906) >> << Calculating gradient on displaced geometry 593 (of 906) >> << Calculating gradient on displaced geometry 594 (of 906) >> << Calculating gradient on displaced geometry 595 (of 906) >> << Calculating gradient on displaced geometry 596 (of 906) >> << Calculating gradient on displaced geometry 597 (of 906) >> << Calculating gradient on displaced geometry 598 (of 906) >> << Calculating gradient on displaced geometry 599 (of 906) >> << Calculating gradient on displaced geometry 600 (of 906) >> << Calculating gradient on displaced geometry 601 (of 906) >> << Calculating gradient on displaced geometry 602 (of 906) >> << Calculating gradient on displaced geometry 603 (of 906) >> << Calculating gradient on displaced geometry 604 (of 906) >> << Calculating gradient on displaced geometry 605 (of 906) >> << Calculating gradient on displaced geometry 606 (of 906) >> << Calculating gradient on displaced geometry 607 (of 906) >> << Calculating gradient on displaced geometry 608 (of 906) >> << Calculating gradient on displaced geometry 609 (of 906) >> << Calculating gradient on displaced geometry 610 (of 906) >> << Calculating gradient on displaced geometry 611 (of 906) >> << Calculating gradient on displaced geometry 612 (of 906) >> << Calculating gradient on displaced geometry 613 (of 906) >> << Calculating gradient on displaced geometry 614 (of 906) >> << Calculating gradient on displaced geometry 615 (of 906) >> << Calculating gradient on displaced geometry 616 (of 906) >> << Calculating gradient on displaced geometry 617 (of 906) >> << Calculating gradient on displaced geometry 618 (of 906) >> << Calculating gradient on displaced geometry 619 (of 906) >> << Calculating gradient on displaced geometry 620 (of 906) >> << Calculating gradient on displaced geometry 621 (of 906) >> << Calculating gradient on displaced geometry 622 (of 906) >> << Calculating gradient on displaced geometry 623 (of 906) >> << Calculating gradient on displaced geometry 624 (of 906) >> << Calculating gradient on displaced geometry 625 (of 906) >> << Calculating gradient on displaced geometry 626 (of 906) >> << Calculating gradient on displaced geometry 627 (of 906) >> << Calculating gradient on displaced geometry 628 (of 906) >> << Calculating gradient on displaced geometry 629 (of 906) >> << Calculating gradient on displaced geometry 630 (of 906) >> << Calculating gradient on displaced geometry 631 (of 906) >> << Calculating gradient on displaced geometry 632 (of 906) >> << Calculating gradient on displaced geometry 633 (of 906) >> << Calculating gradient on displaced geometry 634 (of 906) >> << Calculating gradient on displaced geometry 635 (of 906) >> << Calculating gradient on displaced geometry 636 (of 906) >> << Calculating gradient on displaced geometry 637 (of 906) >> << Calculating gradient on displaced geometry 638 (of 906) >> << Calculating gradient on displaced geometry 639 (of 906) >> << Calculating gradient on displaced geometry 640 (of 906) >> << Calculating gradient on displaced geometry 641 (of 906) >> << Calculating gradient on displaced geometry 642 (of 906) >> << Calculating gradient on displaced geometry 643 (of 906) >> << Calculating gradient on displaced geometry 644 (of 906) >> << Calculating gradient on displaced geometry 645 (of 906) >> << Calculating gradient on displaced geometry 646 (of 906) >> << Calculating gradient on displaced geometry 647 (of 906) >> << Calculating gradient on displaced geometry 648 (of 906) >> << Calculating gradient on displaced geometry 649 (of 906) >> << Calculating gradient on displaced geometry 650 (of 906) >> << Calculating gradient on displaced geometry 651 (of 906) >> << Calculating gradient on displaced geometry 652 (of 906) >> << Calculating gradient on displaced geometry 653 (of 906) >> << Calculating gradient on displaced geometry 654 (of 906) >> << Calculating gradient on displaced geometry 655 (of 906) >> << Calculating gradient on displaced geometry 656 (of 906) >> << Calculating gradient on displaced geometry 657 (of 906) >> << Calculating gradient on displaced geometry 658 (of 906) >> << Calculating gradient on displaced geometry 659 (of 906) >> << Calculating gradient on displaced geometry 660 (of 906) >> << Calculating gradient on displaced geometry 661 (of 906) >> << Calculating gradient on displaced geometry 662 (of 906) >> << Calculating gradient on displaced geometry 663 (of 906) >> << Calculating gradient on displaced geometry 664 (of 906) >> << Calculating gradient on displaced geometry 665 (of 906) >> << Calculating gradient on displaced geometry 666 (of 906) >> << Calculating gradient on displaced geometry 667 (of 906) >> << Calculating gradient on displaced geometry 668 (of 906) >> << Calculating gradient on displaced geometry 669 (of 906) >> << Calculating gradient on displaced geometry 670 (of 906) >> << Calculating gradient on displaced geometry 671 (of 906) >> << Calculating gradient on displaced geometry 672 (of 906) >> << Calculating gradient on displaced geometry 673 (of 906) >> << Calculating gradient on displaced geometry 674 (of 906) >> << Calculating gradient on displaced geometry 675 (of 906) >> << Calculating gradient on displaced geometry 676 (of 906) >> << Calculating gradient on displaced geometry 677 (of 906) >> << Calculating gradient on displaced geometry 678 (of 906) >> << Calculating gradient on displaced geometry 679 (of 906) >> << Calculating gradient on displaced geometry 680 (of 906) >> << Calculating gradient on displaced geometry 681 (of 906) >> << Calculating gradient on displaced geometry 682 (of 906) >> << Calculating gradient on displaced geometry 683 (of 906) >> << Calculating gradient on displaced geometry 684 (of 906) >> << Calculating gradient on displaced geometry 685 (of 906) >> << Calculating gradient on displaced geometry 686 (of 906) >> << Calculating gradient on displaced geometry 687 (of 906) >> << Calculating gradient on displaced geometry 688 (of 906) >> << Calculating gradient on displaced geometry 689 (of 906) >> << Calculating gradient on displaced geometry 690 (of 906) >> << Calculating gradient on displaced geometry 691 (of 906) >> << Calculating gradient on displaced geometry 692 (of 906) >> << Calculating gradient on displaced geometry 693 (of 906) >> << Calculating gradient on displaced geometry 694 (of 906) >> << Calculating gradient on displaced geometry 695 (of 906) >> << Calculating gradient on displaced geometry 696 (of 906) >> << Calculating gradient on displaced geometry 697 (of 906) >> << Calculating gradient on displaced geometry 698 (of 906) >> << Calculating gradient on displaced geometry 699 (of 906) >> << Calculating gradient on displaced geometry 700 (of 906) >> << Calculating gradient on displaced geometry 701 (of 906) >> << Calculating gradient on displaced geometry 702 (of 906) >> << Calculating gradient on displaced geometry 703 (of 906) >> << Calculating gradient on displaced geometry 704 (of 906) >> << Calculating gradient on displaced geometry 705 (of 906) >> << Calculating gradient on displaced geometry 706 (of 906) >> << Calculating gradient on displaced geometry 707 (of 906) >> << Calculating gradient on displaced geometry 708 (of 906) >> << Calculating gradient on displaced geometry 709 (of 906) >> << Calculating gradient on displaced geometry 710 (of 906) >> << Calculating gradient on displaced geometry 711 (of 906) >> << Calculating gradient on displaced geometry 712 (of 906) >> << Calculating gradient on displaced geometry 713 (of 906) >> << Calculating gradient on displaced geometry 714 (of 906) >> << Calculating gradient on displaced geometry 715 (of 906) >> << Calculating gradient on displaced geometry 716 (of 906) >> << Calculating gradient on displaced geometry 717 (of 906) >> << Calculating gradient on displaced geometry 718 (of 906) >> << Calculating gradient on displaced geometry 719 (of 906) >> << Calculating gradient on displaced geometry 720 (of 906) >> << Calculating gradient on displaced geometry 721 (of 906) >> << Calculating gradient on displaced geometry 722 (of 906) >> << Calculating gradient on displaced geometry 723 (of 906) >> << Calculating gradient on displaced geometry 724 (of 906) >> << Calculating gradient on displaced geometry 725 (of 906) >> << Calculating gradient on displaced geometry 726 (of 906) >> << Calculating gradient on displaced geometry 727 (of 906) >> << Calculating gradient on displaced geometry 728 (of 906) >> << Calculating gradient on displaced geometry 729 (of 906) >> << Calculating gradient on displaced geometry 730 (of 906) >> << Calculating gradient on displaced geometry 731 (of 906) >> << Calculating gradient on displaced geometry 732 (of 906) >> << Calculating gradient on displaced geometry 733 (of 906) >> << Calculating gradient on displaced geometry 734 (of 906) >> << Calculating gradient on displaced geometry 735 (of 906) >> << Calculating gradient on displaced geometry 736 (of 906) >> << Calculating gradient on displaced geometry 737 (of 906) >> << Calculating gradient on displaced geometry 738 (of 906) >> << Calculating gradient on displaced geometry 739 (of 906) >> << Calculating gradient on displaced geometry 740 (of 906) >> << Calculating gradient on displaced geometry 741 (of 906) >> << Calculating gradient on displaced geometry 742 (of 906) >> << Calculating gradient on displaced geometry 743 (of 906) >> << Calculating gradient on displaced geometry 744 (of 906) >> << Calculating gradient on displaced geometry 745 (of 906) >> << Calculating gradient on displaced geometry 746 (of 906) >> << Calculating gradient on displaced geometry 747 (of 906) >> << Calculating gradient on displaced geometry 748 (of 906) >> << Calculating gradient on displaced geometry 749 (of 906) >> << Calculating gradient on displaced geometry 750 (of 906) >> << Calculating gradient on displaced geometry 751 (of 906) >> << Calculating gradient on displaced geometry 752 (of 906) >> << Calculating gradient on displaced geometry 753 (of 906) >> << Calculating gradient on displaced geometry 754 (of 906) >> << Calculating gradient on displaced geometry 755 (of 906) >> << Calculating gradient on displaced geometry 756 (of 906) >> << Calculating gradient on displaced geometry 757 (of 906) >> << Calculating gradient on displaced geometry 758 (of 906) >> << Calculating gradient on displaced geometry 759 (of 906) >> << Calculating gradient on displaced geometry 760 (of 906) >> << Calculating gradient on displaced geometry 761 (of 906) >> << Calculating gradient on displaced geometry 762 (of 906) >> << Calculating gradient on displaced geometry 763 (of 906) >> << Calculating gradient on displaced geometry 764 (of 906) >> << Calculating gradient on displaced geometry 765 (of 906) >> << Calculating gradient on displaced geometry 766 (of 906) >> << Calculating gradient on displaced geometry 767 (of 906) >> << Calculating gradient on displaced geometry 768 (of 906) >> << Calculating gradient on displaced geometry 769 (of 906) >> << Calculating gradient on displaced geometry 770 (of 906) >> << Calculating gradient on displaced geometry 771 (of 906) >> << Calculating gradient on displaced geometry 772 (of 906) >> << Calculating gradient on displaced geometry 773 (of 906) >> << Calculating gradient on displaced geometry 774 (of 906) >> << Calculating gradient on displaced geometry 775 (of 906) >> << Calculating gradient on displaced geometry 776 (of 906) >> << Calculating gradient on displaced geometry 777 (of 906) >> << Calculating gradient on displaced geometry 778 (of 906) >> << Calculating gradient on displaced geometry 779 (of 906) >> << Calculating gradient on displaced geometry 780 (of 906) >> << Calculating gradient on displaced geometry 781 (of 906) >> << Calculating gradient on displaced geometry 782 (of 906) >> << Calculating gradient on displaced geometry 783 (of 906) >> << Calculating gradient on displaced geometry 784 (of 906) >> << Calculating gradient on displaced geometry 785 (of 906) >> << Calculating gradient on displaced geometry 786 (of 906) >> << Calculating gradient on displaced geometry 787 (of 906) >> << Calculating gradient on displaced geometry 788 (of 906) >> << Calculating gradient on displaced geometry 789 (of 906) >> << Calculating gradient on displaced geometry 790 (of 906) >> << Calculating gradient on displaced geometry 791 (of 906) >> << Calculating gradient on displaced geometry 792 (of 906) >> << Calculating gradient on displaced geometry 793 (of 906) >> << Calculating gradient on displaced geometry 794 (of 906) >> << Calculating gradient on displaced geometry 795 (of 906) >> << Calculating gradient on displaced geometry 796 (of 906) >> << Calculating gradient on displaced geometry 797 (of 906) >> << Calculating gradient on displaced geometry 798 (of 906) >> << Calculating gradient on displaced geometry 799 (of 906) >> << Calculating gradient on displaced geometry 800 (of 906) >> << Calculating gradient on displaced geometry 801 (of 906) >> << Calculating gradient on displaced geometry 802 (of 906) >> << Calculating gradient on displaced geometry 803 (of 906) >> << Calculating gradient on displaced geometry 804 (of 906) >> << Calculating gradient on displaced geometry 805 (of 906) >> << Calculating gradient on displaced geometry 806 (of 906) >> << Calculating gradient on displaced geometry 807 (of 906) >> << Calculating gradient on displaced geometry 808 (of 906) >> << Calculating gradient on displaced geometry 809 (of 906) >> << Calculating gradient on displaced geometry 810 (of 906) >> << Calculating gradient on displaced geometry 811 (of 906) >> << Calculating gradient on displaced geometry 812 (of 906) >> << Calculating gradient on displaced geometry 813 (of 906) >> << Calculating gradient on displaced geometry 814 (of 906) >> << Calculating gradient on displaced geometry 815 (of 906) >> << Calculating gradient on displaced geometry 816 (of 906) >> << Calculating gradient on displaced geometry 817 (of 906) >> << Calculating gradient on displaced geometry 818 (of 906) >> << Calculating gradient on displaced geometry 819 (of 906) >> << Calculating gradient on displaced geometry 820 (of 906) >> << Calculating gradient on displaced geometry 821 (of 906) >> << Calculating gradient on displaced geometry 822 (of 906) >> << Calculating gradient on displaced geometry 823 (of 906) >> << Calculating gradient on displaced geometry 824 (of 906) >> << Calculating gradient on displaced geometry 825 (of 906) >> << Calculating gradient on displaced geometry 826 (of 906) >> << Calculating gradient on displaced geometry 827 (of 906) >> << Calculating gradient on displaced geometry 828 (of 906) >> << Calculating gradient on displaced geometry 829 (of 906) >> << Calculating gradient on displaced geometry 830 (of 906) >> << Calculating gradient on displaced geometry 831 (of 906) >> << Calculating gradient on displaced geometry 832 (of 906) >> << Calculating gradient on displaced geometry 833 (of 906) >> << Calculating gradient on displaced geometry 834 (of 906) >> << Calculating gradient on displaced geometry 835 (of 906) >> << Calculating gradient on displaced geometry 836 (of 906) >> << Calculating gradient on displaced geometry 837 (of 906) >> << Calculating gradient on displaced geometry 838 (of 906) >> << Calculating gradient on displaced geometry 839 (of 906) >> << Calculating gradient on displaced geometry 840 (of 906) >> << Calculating gradient on displaced geometry 841 (of 906) >> << Calculating gradient on displaced geometry 842 (of 906) >> << Calculating gradient on displaced geometry 843 (of 906) >> << Calculating gradient on displaced geometry 844 (of 906) >> << Calculating gradient on displaced geometry 845 (of 906) >> << Calculating gradient on displaced geometry 846 (of 906) >> << Calculating gradient on displaced geometry 847 (of 906) >> << Calculating gradient on displaced geometry 848 (of 906) >> << Calculating gradient on displaced geometry 849 (of 906) >> << Calculating gradient on displaced geometry 850 (of 906) >> << Calculating gradient on displaced geometry 851 (of 906) >> << Calculating gradient on displaced geometry 852 (of 906) >> << Calculating gradient on displaced geometry 853 (of 906) >> << Calculating gradient on displaced geometry 854 (of 906) >> << Calculating gradient on displaced geometry 855 (of 906) >> << Calculating gradient on displaced geometry 856 (of 906) >> << Calculating gradient on displaced geometry 857 (of 906) >> << Calculating gradient on displaced geometry 858 (of 906) >> << Calculating gradient on displaced geometry 859 (of 906) >> << Calculating gradient on displaced geometry 860 (of 906) >> << Calculating gradient on displaced geometry 861 (of 906) >> << Calculating gradient on displaced geometry 862 (of 906) >> << Calculating gradient on displaced geometry 863 (of 906) >> << Calculating gradient on displaced geometry 864 (of 906) >> << Calculating gradient on displaced geometry 865 (of 906) >> << Calculating gradient on displaced geometry 866 (of 906) >> << Calculating gradient on displaced geometry 867 (of 906) >> << Calculating gradient on displaced geometry 868 (of 906) >> << Calculating gradient on displaced geometry 869 (of 906) >> << Calculating gradient on displaced geometry 870 (of 906) >> << Calculating gradient on displaced geometry 871 (of 906) >> << Calculating gradient on displaced geometry 872 (of 906) >> << Calculating gradient on displaced geometry 873 (of 906) >> << Calculating gradient on displaced geometry 874 (of 906) >> << Calculating gradient on displaced geometry 875 (of 906) >> << Calculating gradient on displaced geometry 876 (of 906) >> << Calculating gradient on displaced geometry 877 (of 906) >> << Calculating gradient on displaced geometry 878 (of 906) >> << Calculating gradient on displaced geometry 879 (of 906) >> << Calculating gradient on displaced geometry 880 (of 906) >> << Calculating gradient on displaced geometry 881 (of 906) >> << Calculating gradient on displaced geometry 882 (of 906) >> << Calculating gradient on displaced geometry 883 (of 906) >> << Calculating gradient on displaced geometry 884 (of 906) >> << Calculating gradient on displaced geometry 885 (of 906) >> << Calculating gradient on displaced geometry 886 (of 906) >> << Calculating gradient on displaced geometry 887 (of 906) >> << Calculating gradient on displaced geometry 888 (of 906) >> << Calculating gradient on displaced geometry 889 (of 906) >> << Calculating gradient on displaced geometry 890 (of 906) >> << Calculating gradient on displaced geometry 891 (of 906) >> << Calculating gradient on displaced geometry 892 (of 906) >> << Calculating gradient on displaced geometry 893 (of 906) >> << Calculating gradient on displaced geometry 894 (of 906) >> << Calculating gradient on displaced geometry 895 (of 906) >> << Calculating gradient on displaced geometry 896 (of 906) >> << Calculating gradient on displaced geometry 897 (of 906) >> << Calculating gradient on displaced geometry 898 (of 906) >> << Calculating gradient on displaced geometry 899 (of 906) >> << Calculating gradient on displaced geometry 900 (of 906) >> << Calculating gradient on displaced geometry 901 (of 906) >> << Calculating gradient on displaced geometry 902 (of 906) >> << Calculating gradient on displaced geometry 903 (of 906) >> << Calculating gradient on displaced geometry 904 (of 906) >> << Calculating gradient on displaced geometry 905 (of 906) >> << Calculating gradient on displaced geometry 906 (of 906) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 7.41 cm**-1 7: 9.26 cm**-1 8: 20.59 cm**-1 9: 22.02 cm**-1 10: 29.27 cm**-1 11: 35.29 cm**-1 12: 36.38 cm**-1 13: 38.61 cm**-1 14: 41.51 cm**-1 15: 42.68 cm**-1 16: 44.63 cm**-1 17: 45.32 cm**-1 18: 54.45 cm**-1 19: 54.92 cm**-1 20: 56.46 cm**-1 21: 59.70 cm**-1 22: 59.87 cm**-1 23: 63.62 cm**-1 24: 64.86 cm**-1 25: 68.26 cm**-1 26: 70.48 cm**-1 27: 75.83 cm**-1 28: 79.02 cm**-1 29: 80.11 cm**-1 30: 85.42 cm**-1 31: 86.03 cm**-1 32: 91.15 cm**-1 33: 91.58 cm**-1 34: 94.65 cm**-1 35: 96.86 cm**-1 36: 99.15 cm**-1 37: 101.72 cm**-1 38: 105.91 cm**-1 39: 107.82 cm**-1 40: 114.94 cm**-1 41: 116.91 cm**-1 42: 119.17 cm**-1 43: 119.65 cm**-1 44: 125.15 cm**-1 45: 132.76 cm**-1 46: 133.25 cm**-1 47: 134.56 cm**-1 48: 140.93 cm**-1 49: 145.03 cm**-1 50: 149.96 cm**-1 51: 162.73 cm**-1 52: 163.05 cm**-1 53: 170.39 cm**-1 54: 185.48 cm**-1 55: 187.93 cm**-1 56: 199.56 cm**-1 57: 203.76 cm**-1 58: 204.41 cm**-1 59: 205.08 cm**-1 60: 215.62 cm**-1 61: 216.01 cm**-1 62: 219.58 cm**-1 63: 219.83 cm**-1 64: 225.96 cm**-1 65: 226.26 cm**-1 66: 234.11 cm**-1 67: 234.97 cm**-1 68: 239.65 cm**-1 69: 241.73 cm**-1 70: 242.96 cm**-1 71: 244.45 cm**-1 72: 247.36 cm**-1 73: 252.03 cm**-1 74: 255.95 cm**-1 75: 262.19 cm**-1 76: 264.35 cm**-1 77: 264.46 cm**-1 78: 266.01 cm**-1 79: 266.60 cm**-1 80: 269.61 cm**-1 81: 276.54 cm**-1 82: 277.25 cm**-1 83: 280.43 cm**-1 84: 281.11 cm**-1 85: 281.77 cm**-1 86: 283.69 cm**-1 87: 292.04 cm**-1 88: 292.27 cm**-1 89: 295.36 cm**-1 90: 295.55 cm**-1 91: 311.80 cm**-1 92: 312.40 cm**-1 93: 317.08 cm**-1 94: 318.10 cm**-1 95: 325.00 cm**-1 96: 326.65 cm**-1 97: 333.01 cm**-1 98: 336.38 cm**-1 99: 341.85 cm**-1 100: 348.97 cm**-1 101: 353.13 cm**-1 102: 353.23 cm**-1 103: 356.07 cm**-1 104: 360.74 cm**-1 105: 363.52 cm**-1 106: 371.78 cm**-1 107: 373.52 cm**-1 108: 380.31 cm**-1 109: 381.48 cm**-1 110: 384.04 cm**-1 111: 390.04 cm**-1 112: 395.95 cm**-1 113: 397.69 cm**-1 114: 411.47 cm**-1 115: 411.80 cm**-1 116: 427.57 cm**-1 117: 428.04 cm**-1 118: 436.00 cm**-1 119: 440.31 cm**-1 120: 450.48 cm**-1 121: 458.67 cm**-1 122: 459.55 cm**-1 123: 461.69 cm**-1 124: 461.76 cm**-1 125: 466.95 cm**-1 126: 467.24 cm**-1 127: 483.23 cm**-1 128: 483.60 cm**-1 129: 495.61 cm**-1 130: 495.73 cm**-1 131: 496.73 cm**-1 132: 497.58 cm**-1 133: 532.29 cm**-1 134: 532.42 cm**-1 135: 543.81 cm**-1 136: 543.93 cm**-1 137: 555.28 cm**-1 138: 555.32 cm**-1 139: 593.34 cm**-1 140: 594.20 cm**-1 141: 595.83 cm**-1 142: 602.15 cm**-1 143: 609.70 cm**-1 144: 609.83 cm**-1 145: 620.97 cm**-1 146: 621.80 cm**-1 147: 625.64 cm**-1 148: 626.86 cm**-1 149: 641.74 cm**-1 150: 652.96 cm**-1 151: 656.55 cm**-1 152: 659.14 cm**-1 153: 660.44 cm**-1 154: 662.72 cm**-1 155: 703.60 cm**-1 156: 703.77 cm**-1 157: 708.71 cm**-1 158: 708.77 cm**-1 159: 723.92 cm**-1 160: 724.40 cm**-1 161: 731.23 cm**-1 162: 731.78 cm**-1 163: 732.51 cm**-1 164: 732.63 cm**-1 165: 803.41 cm**-1 166: 803.90 cm**-1 167: 820.63 cm**-1 168: 820.78 cm**-1 169: 840.37 cm**-1 170: 840.61 cm**-1 171: 857.89 cm**-1 172: 858.32 cm**-1 173: 882.18 cm**-1 174: 882.22 cm**-1 175: 886.07 cm**-1 176: 886.19 cm**-1 177: 887.93 cm**-1 178: 888.09 cm**-1 179: 889.52 cm**-1 180: 889.75 cm**-1 181: 891.67 cm**-1 182: 891.74 cm**-1 183: 893.13 cm**-1 184: 893.20 cm**-1 185: 896.60 cm**-1 186: 896.64 cm**-1 187: 909.12 cm**-1 188: 920.52 cm**-1 189: 920.62 cm**-1 190: 924.97 cm**-1 191: 928.45 cm**-1 192: 928.76 cm**-1 193: 930.19 cm**-1 194: 930.27 cm**-1 195: 934.19 cm**-1 196: 934.56 cm**-1 197: 940.94 cm**-1 198: 941.17 cm**-1 199: 947.88 cm**-1 200: 949.02 cm**-1 201: 949.12 cm**-1 202: 956.01 cm**-1 203: 956.13 cm**-1 204: 967.13 cm**-1 205: 967.17 cm**-1 206: 967.55 cm**-1 207: 967.61 cm**-1 208: 971.96 cm**-1 209: 972.06 cm**-1 210: 976.59 cm**-1 211: 976.66 cm**-1 212: 1009.23 cm**-1 213: 1009.28 cm**-1 214: 1010.84 cm**-1 215: 1010.90 cm**-1 216: 1030.10 cm**-1 217: 1040.96 cm**-1 218: 1041.18 cm**-1 219: 1042.41 cm**-1 220: 1042.68 cm**-1 221: 1047.63 cm**-1 222: 1047.72 cm**-1 223: 1048.49 cm**-1 224: 1048.52 cm**-1 225: 1049.97 cm**-1 226: 1050.02 cm**-1 227: 1063.35 cm**-1 228: 1063.50 cm**-1 229: 1077.76 cm**-1 230: 1077.87 cm**-1 231: 1083.43 cm**-1 232: 1083.46 cm**-1 233: 1090.87 cm**-1 234: 1090.88 cm**-1 235: 1100.37 cm**-1 236: 1100.41 cm**-1 237: 1112.38 cm**-1 238: 1115.43 cm**-1 239: 1115.79 cm**-1 240: 1117.93 cm**-1 241: 1120.24 cm**-1 242: 1121.64 cm**-1 243: 1121.79 cm**-1 244: 1153.39 cm**-1 245: 1153.43 cm**-1 246: 1173.70 cm**-1 247: 1173.74 cm**-1 248: 1180.59 cm**-1 249: 1180.64 cm**-1 250: 1181.05 cm**-1 251: 1181.13 cm**-1 252: 1182.22 cm**-1 253: 1182.25 cm**-1 254: 1186.18 cm**-1 255: 1186.27 cm**-1 256: 1219.86 cm**-1 257: 1221.03 cm**-1 258: 1231.63 cm**-1 259: 1231.68 cm**-1 260: 1232.41 cm**-1 261: 1232.56 cm**-1 262: 1251.53 cm**-1 263: 1251.88 cm**-1 264: 1256.54 cm**-1 265: 1256.65 cm**-1 266: 1259.46 cm**-1 267: 1259.84 cm**-1 268: 1280.85 cm**-1 269: 1280.99 cm**-1 270: 1287.02 cm**-1 271: 1287.34 cm**-1 272: 1297.95 cm**-1 273: 1298.16 cm**-1 274: 1299.15 cm**-1 275: 1317.48 cm**-1 276: 1317.71 cm**-1 277: 1320.87 cm**-1 278: 1321.06 cm**-1 279: 1326.93 cm**-1 280: 1327.12 cm**-1 281: 1329.03 cm**-1 282: 1329.66 cm**-1 283: 1331.27 cm**-1 284: 1331.34 cm**-1 285: 1336.00 cm**-1 286: 1336.15 cm**-1 287: 1341.16 cm**-1 288: 1341.45 cm**-1 289: 1354.02 cm**-1 290: 1377.47 cm**-1 291: 1377.56 cm**-1 292: 1381.68 cm**-1 293: 1382.29 cm**-1 294: 1382.40 cm**-1 295: 1384.55 cm**-1 296: 1385.32 cm**-1 297: 1387.75 cm**-1 298: 1388.81 cm**-1 299: 1389.12 cm**-1 300: 1396.48 cm**-1 301: 1400.97 cm**-1 302: 1401.50 cm**-1 303: 1401.58 cm**-1 304: 1402.17 cm**-1 305: 1402.25 cm**-1 306: 1403.23 cm**-1 307: 1403.32 cm**-1 308: 1407.84 cm**-1 309: 1408.12 cm**-1 310: 1409.28 cm**-1 311: 1409.48 cm**-1 312: 1410.71 cm**-1 313: 1410.78 cm**-1 314: 1418.32 cm**-1 315: 1418.38 cm**-1 316: 1426.76 cm**-1 317: 1427.26 cm**-1 318: 1471.95 cm**-1 319: 1472.08 cm**-1 320: 1473.39 cm**-1 321: 1473.51 cm**-1 322: 1473.87 cm**-1 323: 1474.03 cm**-1 324: 1475.95 cm**-1 325: 1476.07 cm**-1 326: 1476.47 cm**-1 327: 1476.53 cm**-1 328: 1476.92 cm**-1 329: 1477.07 cm**-1 330: 1479.06 cm**-1 331: 1479.24 cm**-1 332: 1479.63 cm**-1 333: 1479.76 cm**-1 334: 1480.19 cm**-1 335: 1480.34 cm**-1 336: 1483.24 cm**-1 337: 1483.31 cm**-1 338: 1485.39 cm**-1 339: 1485.76 cm**-1 340: 1486.25 cm**-1 341: 1486.34 cm**-1 342: 1488.91 cm**-1 343: 1489.07 cm**-1 344: 1490.41 cm**-1 345: 1490.49 cm**-1 346: 1491.85 cm**-1 347: 1491.89 cm**-1 348: 1494.83 cm**-1 349: 1495.50 cm**-1 350: 1495.90 cm**-1 351: 1496.31 cm**-1 352: 1496.46 cm**-1 353: 1497.04 cm**-1 354: 1497.81 cm**-1 355: 1498.42 cm**-1 356: 1501.92 cm**-1 357: 1502.03 cm**-1 358: 1505.24 cm**-1 359: 1505.30 cm**-1 360: 1506.40 cm**-1 361: 1506.43 cm**-1 362: 1564.51 cm**-1 363: 1564.55 cm**-1 364: 1579.65 cm**-1 365: 1579.80 cm**-1 366: 1617.07 cm**-1 367: 1617.11 cm**-1 368: 1633.17 cm**-1 369: 1633.41 cm**-1 370: 2998.63 cm**-1 371: 2998.64 cm**-1 372: 3001.48 cm**-1 373: 3001.54 cm**-1 374: 3001.77 cm**-1 375: 3001.81 cm**-1 376: 3002.77 cm**-1 377: 3002.78 cm**-1 378: 3003.05 cm**-1 379: 3003.08 cm**-1 380: 3005.24 cm**-1 381: 3005.26 cm**-1 382: 3005.64 cm**-1 383: 3005.68 cm**-1 384: 3005.79 cm**-1 385: 3005.86 cm**-1 386: 3009.26 cm**-1 387: 3009.44 cm**-1 388: 3011.22 cm**-1 389: 3011.22 cm**-1 390: 3011.67 cm**-1 391: 3011.68 cm**-1 392: 3012.44 cm**-1 393: 3012.45 cm**-1 394: 3017.37 cm**-1 395: 3017.39 cm**-1 396: 3040.70 cm**-1 397: 3040.78 cm**-1 398: 3065.07 cm**-1 399: 3065.12 cm**-1 400: 3075.72 cm**-1 401: 3075.76 cm**-1 402: 3075.91 cm**-1 403: 3075.94 cm**-1 404: 3077.58 cm**-1 405: 3077.60 cm**-1 406: 3078.19 cm**-1 407: 3078.20 cm**-1 408: 3079.07 cm**-1 409: 3079.07 cm**-1 410: 3083.81 cm**-1 411: 3083.84 cm**-1 412: 3086.16 cm**-1 413: 3086.19 cm**-1 414: 3088.00 cm**-1 415: 3088.00 cm**-1 416: 3091.74 cm**-1 417: 3091.79 cm**-1 418: 3092.90 cm**-1 419: 3092.93 cm**-1 420: 3093.71 cm**-1 421: 3093.72 cm**-1 422: 3098.64 cm**-1 423: 3098.65 cm**-1 424: 3101.25 cm**-1 425: 3101.31 cm**-1 426: 3102.01 cm**-1 427: 3102.04 cm**-1 428: 3102.88 cm**-1 429: 3102.95 cm**-1 430: 3104.90 cm**-1 431: 3104.92 cm**-1 432: 3111.48 cm**-1 433: 3111.53 cm**-1 434: 3116.95 cm**-1 435: 3117.00 cm**-1 436: 3119.14 cm**-1 437: 3119.25 cm**-1 438: 3136.25 cm**-1 439: 3136.29 cm**-1 440: 3138.07 cm**-1 441: 3138.13 cm**-1 442: 3145.88 cm**-1 443: 3145.93 cm**-1 444: 3148.12 cm**-1 445: 3148.17 cm**-1 446: 3169.65 cm**-1 447: 3169.67 cm**-1 448: 3177.24 cm**-1 449: 3177.29 cm**-1 450: 3206.47 cm**-1 451: 3206.57 cm**-1 452: 3225.72 cm**-1 453: 3226.97 cm**-1 454: 3235.93 cm**-1 455: 3239.51 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 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---------------------------------------------------------------------------- 6: 7.41 0.000008 0.04 0.000352 (-0.005668 -0.015474 0.008975) 7: 9.26 0.000007 0.03 0.000221 (-0.014160 -0.004237 0.001634) 8: 20.59 0.000000 0.00 0.000000 (-0.000144 0.000060 -0.000025) 9: 22.02 0.000001 0.01 0.000017 (-0.003578 0.001599 0.001306) 10: 29.27 0.000000 0.00 0.000000 (-0.000103 0.000214 0.000170) 11: 35.29 0.000038 0.19 0.000340 (-0.008595 0.014154 0.008135) 12: 36.38 0.000000 0.00 0.000002 (-0.000623 0.001021 0.000731) 13: 38.61 0.000039 0.20 0.000318 (-0.010289 0.006553 0.013000) 14: 41.51 0.000030 0.15 0.000224 (-0.001071 0.003019 0.014628) 15: 42.68 0.000036 0.18 0.000265 ( 0.003636 -0.004133 -0.015322) 16: 44.63 0.000025 0.13 0.000175 ( 0.012616 -0.002603 0.002985) 17: 45.32 0.000000 0.00 0.000001 (-0.001139 0.000165 -0.000357) 18: 54.45 0.000005 0.02 0.000028 ( 0.003261 -0.000206 0.004117) 19: 54.92 0.000082 0.42 0.000467 ( 0.013663 -0.000766 0.016726) 20: 56.46 0.000115 0.58 0.000634 (-0.016110 0.000549 -0.019334) 21: 59.70 0.000005 0.02 0.000024 ( 0.004510 0.001398 -0.001151) 22: 59.87 0.000008 0.04 0.000043 (-0.004486 -0.002102 0.004345) 23: 63.62 0.000052 0.26 0.000255 (-0.010530 -0.000117 -0.011989) 24: 64.86 0.000000 0.00 0.000001 (-0.000471 -0.000037 -0.000779) 25: 68.26 0.000000 0.00 0.000000 (-0.000080 -0.000151 -0.000148) 26: 70.48 0.000011 0.06 0.000049 ( 0.004328 0.001491 0.005270) 27: 75.83 0.000000 0.00 0.000000 (-0.000079 0.000324 0.000178) 28: 79.02 0.000057 0.29 0.000226 ( 0.006515 -0.012047 -0.006219) 29: 80.11 0.000000 0.00 0.000000 ( 0.000206 -0.000153 -0.000183) 30: 85.42 0.000000 0.00 0.000001 (-0.000147 -0.000689 0.000137) 31: 86.03 0.000143 0.72 0.000520 ( 0.002293 0.021633 -0.006866) 32: 91.15 0.000031 0.15 0.000105 (-0.007320 -0.006466 -0.003068) 33: 91.58 0.000001 0.00 0.000002 ( 0.001165 0.000837 0.000389) 34: 94.65 0.000342 1.73 0.001129 (-0.018188 0.006050 -0.027589) 35: 96.86 0.000000 0.00 0.000000 ( 0.000112 0.000177 0.000205) 36: 99.15 0.000101 0.51 0.000316 ( 0.009092 0.006842 0.013671) 37: 101.72 0.000000 0.00 0.000000 (-0.000026 0.000001 -0.000049) 38: 105.91 0.000007 0.04 0.000021 (-0.002486 0.003042 -0.002290) 39: 107.82 0.000000 0.00 0.000001 (-0.000462 0.000244 -0.000486) 40: 114.94 0.000111 0.56 0.000302 (-0.010763 0.004655 0.012829) 41: 116.91 0.000000 0.00 0.000001 (-0.000616 0.000196 0.000350) 42: 119.17 0.000218 1.10 0.000571 (-0.021432 0.008957 0.005622) 43: 119.65 0.000001 0.00 0.000002 ( 0.001342 -0.000531 -0.000405) 44: 125.15 0.000008 0.04 0.000021 (-0.004241 -0.001403 0.000788) 45: 132.76 0.000000 0.00 0.000000 (-0.000013 0.000070 0.000053) 46: 133.25 0.000055 0.28 0.000128 (-0.008857 -0.005587 -0.004290) 47: 134.56 0.000000 0.00 0.000001 (-0.000847 -0.000364 -0.000331) 48: 140.93 0.000000 0.00 0.000000 (-0.000081 0.000130 -0.000029) 49: 145.03 0.000533 2.69 0.001147 (-0.027248 0.020116 0.000321) 50: 149.96 0.000070 0.35 0.000145 ( 0.004414 0.011186 0.000880) 51: 162.73 0.000000 0.00 0.000000 ( 0.000060 0.000033 0.000001) 52: 163.05 0.000000 0.00 0.000000 ( 0.000102 -0.000048 -0.000006) 53: 170.39 0.000104 0.53 0.000190 ( 0.010862 -0.001632 0.008357) 54: 185.48 0.001510 7.63 0.002540 ( 0.049785 -0.003230 -0.007119) 55: 187.93 0.000002 0.01 0.000003 (-0.001576 0.000240 0.000236) 56: 199.56 0.001963 9.92 0.003070 (-0.050562 0.022569 -0.001914) 57: 203.76 0.000013 0.07 0.000020 (-0.004438 0.000176 0.000287) 58: 204.41 0.000305 1.54 0.000466 ( 0.021494 0.000419 -0.001888) 59: 205.08 0.000204 1.03 0.000310 ( 0.017478 0.001272 -0.001741) 60: 215.62 0.000902 4.56 0.001305 (-0.029192 0.020932 -0.003893) 61: 216.01 0.000043 0.22 0.000063 ( 0.006244 -0.004788 0.000963) 62: 219.58 0.001112 5.62 0.001580 (-0.013849 0.002841 0.037149) 63: 219.83 0.000011 0.06 0.000016 (-0.001378 0.000512 0.003748) 64: 225.96 0.001196 6.04 0.001651 ( 0.002247 -0.035310 -0.019983) 65: 226.26 0.000132 0.67 0.000182 ( 0.000933 -0.011771 -0.006494) 66: 234.11 0.000710 3.59 0.000946 ( 0.023692 -0.019006 -0.004819) 67: 234.97 0.000039 0.19 0.000051 ( 0.005650 -0.004273 -0.001011) 68: 239.65 0.000638 3.22 0.000831 (-0.017637 0.017743 -0.014316) 69: 241.73 0.000000 0.00 0.000000 (-0.000190 0.000171 -0.000072) 70: 242.96 0.000283 1.43 0.000364 ( 0.014245 -0.011105 0.006139) 71: 244.45 0.000013 0.07 0.000017 (-0.003007 0.002543 -0.001191) 72: 247.36 0.001994 10.08 0.002516 ( 0.035004 -0.034437 0.010238) 73: 252.03 0.000000 0.00 0.000000 ( 0.000048 0.000047 0.000055) 74: 255.95 0.000928 4.69 0.001132 ( 0.026785 -0.017426 0.010534) 75: 262.19 0.000000 0.00 0.000000 ( 0.000057 -0.000363 -0.000012) 76: 264.35 0.000292 1.48 0.000345 (-0.009032 0.016077 0.002274) 77: 264.46 0.000079 0.40 0.000094 (-0.004408 0.008526 0.001287) 78: 266.01 0.000194 0.98 0.000228 (-0.003511 -0.013761 -0.005102) 79: 266.60 0.000001 0.00 0.000001 (-0.000481 0.000762 0.000130) 80: 269.61 0.003655 18.47 0.004231 ( 0.015536 0.055698 0.029787) 81: 276.54 0.000000 0.00 0.000000 (-0.000400 0.000142 -0.000194) 82: 277.25 0.000702 3.55 0.000790 (-0.003679 0.023307 0.015264) 83: 280.43 0.000324 1.64 0.000361 ( 0.010999 -0.014968 0.003995) 84: 281.11 0.000006 0.03 0.000006 (-0.001733 0.001540 -0.000861) 85: 281.77 0.000004 0.02 0.000004 (-0.001100 -0.000659 -0.001641) 86: 283.69 0.001175 5.94 0.001292 ( 0.022293 0.006149 0.027525) 87: 292.04 0.000053 0.27 0.000057 (-0.004006 0.000713 -0.006339) 88: 292.27 0.000227 1.15 0.000242 (-0.008058 0.001228 -0.013266) 89: 295.36 0.000008 0.04 0.000009 ( 0.002501 -0.001407 0.000756) 90: 295.55 0.000021 0.11 0.000022 (-0.004082 0.002007 -0.001186) 91: 311.80 0.000001 0.00 0.000001 (-0.000715 -0.000060 -0.000163) 92: 312.40 0.000807 4.08 0.000806 ( 0.026665 0.003373 0.009158) 93: 317.08 0.000001 0.00 0.000001 (-0.000695 0.000239 -0.000230) 94: 318.10 0.000350 1.77 0.000343 ( 0.016250 -0.005528 0.006953) 95: 325.00 0.001206 6.10 0.001158 (-0.030254 0.012480 -0.009341) 96: 326.65 0.000000 0.00 0.000000 (-0.000476 0.000190 -0.000156) 97: 333.01 0.000290 1.46 0.000271 (-0.001191 -0.014373 0.007963) 98: 336.38 0.000000 0.00 0.000000 (-0.000250 0.000260 0.000031) 99: 341.85 0.003440 17.38 0.003140 (-0.048541 0.023813 0.014716) 100: 348.97 0.000000 0.00 0.000000 ( 0.000220 -0.000015 -0.000004) 101: 353.13 0.000053 0.27 0.000046 (-0.006158 0.002228 0.001876) 102: 353.23 0.001750 8.84 0.001546 ( 0.035645 -0.012817 -0.010545) 103: 356.07 0.001009 5.10 0.000884 (-0.008232 0.026110 0.011594) 104: 360.74 0.000000 0.00 0.000000 ( 0.000011 -0.000054 0.000014) 105: 363.52 0.001543 7.80 0.001325 (-0.018639 -0.029671 -0.009841) 106: 371.78 0.000000 0.00 0.000000 ( 0.000034 -0.000092 -0.000088) 107: 373.52 0.002616 13.22 0.002186 (-0.037288 -0.017504 -0.022107) 108: 380.31 0.000000 0.00 0.000000 ( 0.000114 -0.000054 -0.000006) 109: 381.48 0.000414 2.09 0.000339 (-0.017270 0.004909 -0.004032) 110: 384.04 0.000000 0.00 0.000000 (-0.000115 0.000048 0.000022) 111: 390.04 0.000000 0.00 0.000000 (-0.000109 -0.000018 0.000022) 112: 395.95 0.000139 0.70 0.000110 ( 0.002174 -0.009939 0.002470) 113: 397.69 0.000000 0.00 0.000000 (-0.000237 0.000283 -0.000090) 114: 411.47 0.000441 2.23 0.000335 (-0.008957 0.015944 -0.000315) 115: 411.80 0.000002 0.01 0.000001 ( 0.000555 -0.001032 0.000061) 116: 427.57 0.001920 9.70 0.001401 (-0.034792 -0.013795 -0.000748) 117: 428.04 0.000039 0.20 0.000029 ( 0.004990 0.001925 0.000036) 118: 436.00 0.001266 6.40 0.000906 ( 0.020831 0.009489 -0.019551) 119: 440.31 0.000000 0.00 0.000000 ( 0.000033 0.000019 -0.000129) 120: 450.48 0.043917 221.94 0.030423 ( 0.170513 -0.032939 0.016225) 121: 458.67 0.000001 0.01 0.000001 ( 0.000815 -0.000176 -0.000333) 122: 459.55 0.001535 7.76 0.001042 (-0.013709 -0.019061 -0.022158) 123: 461.69 0.019623 99.17 0.013263 ( 0.112963 0.012564 -0.018570) 124: 461.76 0.000094 0.48 0.000064 ( 0.007810 0.000618 -0.001531) 125: 466.95 0.000002 0.01 0.000002 ( 0.001154 -0.000353 -0.000452) 126: 467.24 0.000949 4.80 0.000634 ( 0.023125 -0.005832 -0.008060) 127: 483.23 0.003751 18.96 0.002422 ( 0.038303 0.015226 0.026894) 128: 483.60 0.000013 0.07 0.000008 (-0.002349 -0.000781 -0.001531) 129: 495.61 0.000000 0.00 0.000000 (-0.000521 0.000106 -0.000176) 130: 495.73 0.000016 0.08 0.000010 ( 0.001466 0.000381 0.002837) 131: 496.73 0.008956 45.26 0.005627 ( 0.068166 -0.010816 0.029377) 132: 497.58 0.000008 0.04 0.000005 (-0.001996 0.000314 -0.000988) 133: 532.29 0.000003 0.01 0.000002 ( 0.000849 -0.000915 0.000207) 134: 532.42 0.002383 12.04 0.001397 ( 0.023812 -0.027811 0.007488) 135: 543.81 0.000376 1.90 0.000216 ( 0.004809 -0.000363 -0.013882) 136: 543.93 0.000005 0.02 0.000003 (-0.000528 0.000018 0.001571) 137: 555.28 0.001969 9.95 0.001106 ( 0.024007 0.017996 -0.014361) 138: 555.32 0.000836 4.22 0.000470 ( 0.015677 0.011730 -0.009290) 139: 593.34 0.000009 0.05 0.000005 ( 0.001829 -0.000995 -0.000656) 140: 594.20 0.005086 25.70 0.002671 (-0.043339 0.023197 0.015956) 141: 595.83 0.000001 0.01 0.000001 ( 0.000637 -0.000327 -0.000246) 142: 602.15 0.000000 0.00 0.000000 (-0.000068 -0.000057 -0.000010) 143: 609.70 0.000385 1.95 0.000197 ( 0.007389 -0.011885 -0.001077) 144: 609.83 0.004151 20.98 0.002124 ( 0.024242 -0.039018 -0.003723) 145: 620.97 0.000001 0.00 0.000000 (-0.000260 -0.000212 -0.000469) 146: 621.80 0.000397 2.01 0.000199 ( 0.004551 0.002948 0.013031) 147: 625.64 0.000001 0.00 0.000000 (-0.000602 0.000206 -0.000285) 148: 626.86 0.000299 1.51 0.000149 (-0.011761 0.002433 -0.002143) 149: 641.74 0.002261 11.42 0.001099 (-0.030515 -0.012771 -0.002236) 150: 652.96 0.000002 0.01 0.000001 ( 0.000842 0.000001 -0.000165) 151: 656.55 0.012413 62.73 0.005900 ( 0.029636 0.067508 0.021550) 152: 659.14 0.000006 0.03 0.000003 (-0.001267 -0.001070 0.000168) 153: 660.44 0.009080 45.88 0.004290 ( 0.041502 0.028228 -0.042083) 154: 662.72 0.000001 0.01 0.000001 (-0.000685 -0.000331 0.000146) 155: 703.60 0.000551 2.78 0.000244 ( 0.014847 -0.000596 -0.004841) 156: 703.77 0.000003 0.02 0.000001 ( 0.001092 -0.000029 -0.000357) 157: 708.71 0.001350 6.82 0.000595 (-0.022348 0.000587 -0.009742) 158: 708.77 0.000002 0.01 0.000001 ( 0.000810 -0.000018 0.000296) 159: 723.92 0.000794 4.01 0.000342 ( 0.011105 -0.004718 0.014031) 160: 724.40 0.000001 0.01 0.000001 ( 0.000746 -0.000053 0.000270) 161: 731.23 0.036117 182.52 0.015414 (-0.123535 0.008405 0.009056) 162: 731.78 0.043434 219.50 0.018522 (-0.134804 0.013264 0.013194) 163: 732.51 0.015067 76.14 0.006419 ( 0.077866 0.015989 0.009999) 164: 732.63 0.013157 66.49 0.005604 (-0.074419 -0.007301 -0.003569) 165: 803.41 0.007110 35.93 0.002762 ( 0.042003 0.019608 0.024756) 166: 803.90 0.000081 0.41 0.000032 (-0.004512 -0.002097 -0.002609) 167: 820.63 0.008482 42.86 0.003225 ( 0.024301 -0.033686 -0.038731) 168: 820.78 0.003263 16.49 0.001241 ( 0.015175 -0.020891 -0.023957) 169: 840.37 0.005761 29.11 0.002139 ( 0.040467 -0.010632 0.019714) 170: 840.61 0.000000 0.00 0.000000 ( 0.000314 -0.000048 0.000050) 171: 857.89 0.023864 120.60 0.008681 ( 0.092980 -0.002990 0.005142) 172: 858.32 0.000032 0.16 0.000012 (-0.003405 0.000169 -0.000308) 173: 882.18 0.000202 1.02 0.000071 ( 0.007617 0.003168 0.001802) 174: 882.22 0.000025 0.13 0.000009 (-0.002672 -0.001094 -0.000679) 175: 886.07 0.002284 11.54 0.000804 ( 0.011586 0.016186 0.020203) 176: 886.19 0.000617 3.12 0.000217 ( 0.006252 0.008360 0.010406) 177: 887.93 0.001628 8.23 0.000572 (-0.016029 0.007662 0.016014) 178: 888.09 0.000731 3.69 0.000257 (-0.010783 0.005134 0.010689) 179: 889.52 0.004528 22.88 0.001588 ( 0.039260 -0.006738 -0.001286) 180: 889.75 0.000550 2.78 0.000193 ( 0.013670 -0.002477 -0.000194) 181: 891.67 0.002518 12.73 0.000881 ( 0.026789 -0.001609 0.012691) 182: 891.74 0.000386 1.95 0.000135 ( 0.010331 -0.000433 0.005304) 183: 893.13 0.000476 2.40 0.000166 (-0.004816 0.004925 -0.010897) 184: 893.20 0.001430 7.23 0.000500 ( 0.008247 -0.008283 0.019053) 185: 896.60 0.000249 1.26 0.000087 ( 0.004246 0.003067 0.007692) 186: 896.64 0.000905 4.57 0.000315 ( 0.008040 0.005801 0.014721) 187: 909.12 0.000000 0.00 0.000000 (-0.000034 -0.000052 -0.000057) 188: 920.52 0.002013 10.17 0.000682 ( 0.022074 -0.013927 -0.001111) 189: 920.62 0.000014 0.07 0.000005 ( 0.001824 -0.001177 -0.000073) 190: 924.97 0.011978 60.53 0.004041 (-0.003931 -0.060175 -0.020112) 191: 928.45 0.000053 0.27 0.000018 ( 0.003917 0.000036 -0.001583) 192: 928.76 0.001285 6.49 0.000432 (-0.018919 0.000075 0.008595) 193: 930.19 0.000276 1.40 0.000093 (-0.006279 0.001618 0.007113) 194: 930.27 0.001043 5.27 0.000350 ( 0.012026 -0.002629 -0.014083) 195: 934.19 0.000002 0.01 0.000001 ( 0.000029 -0.000393 0.000619) 196: 934.56 0.000697 3.52 0.000233 (-0.002893 -0.008063 0.012618) 197: 940.94 0.001383 6.99 0.000459 ( 0.009991 -0.014402 -0.012304) 198: 941.17 0.000067 0.34 0.000022 (-0.002166 0.003126 0.002784) 199: 947.88 0.004854 24.53 0.001598 ( 0.001636 -0.015181 0.036942) 200: 949.02 0.000129 0.65 0.000042 (-0.003015 -0.001701 0.005504) 201: 949.12 0.000365 1.85 0.000120 ( 0.005291 0.002759 -0.009191) 202: 956.01 0.000062 0.31 0.000020 (-0.002784 -0.001736 0.003073) 203: 956.13 0.000084 0.42 0.000027 (-0.003326 -0.002002 0.003504) 204: 967.13 0.000173 0.88 0.000056 (-0.003968 -0.005404 -0.003311) 205: 967.17 0.000032 0.16 0.000010 ( 0.001710 0.002293 0.001430) 206: 967.55 0.000299 1.51 0.000096 (-0.008425 0.004210 0.002769) 207: 967.61 0.000210 1.06 0.000068 ( 0.007056 -0.003550 -0.002322) 208: 971.96 0.000025 0.13 0.000008 (-0.001543 0.001220 0.002065) 209: 972.06 0.000032 0.16 0.000010 (-0.001696 0.001392 0.002351) 210: 976.59 0.000043 0.22 0.000014 (-0.001703 0.002980 0.001402) 211: 976.66 0.000055 0.28 0.000018 ( 0.001901 -0.003387 -0.001604) 212: 1009.23 0.002815 14.23 0.000870 ( 0.024243 0.016767 -0.001272) 213: 1009.28 0.000242 1.22 0.000075 (-0.006883 -0.005202 0.000670) 214: 1010.84 0.001103 5.57 0.000341 (-0.017522 -0.001894 -0.005471) 215: 1010.90 0.000709 3.58 0.000219 (-0.013984 -0.001106 -0.004705) 216: 1030.10 0.008418 42.54 0.002550 ( 0.050352 -0.000946 0.003758) 217: 1040.96 0.000055 0.28 0.000017 ( 0.002439 -0.000180 0.003253) 218: 1041.18 0.002194 11.09 0.000658 (-0.014577 0.000788 -0.021082) 219: 1042.41 0.000930 4.70 0.000278 ( 0.010566 -0.001085 0.012866) 220: 1042.68 0.000009 0.05 0.000003 ( 0.001105 -0.000187 0.001188) 221: 1047.63 0.000224 1.13 0.000067 ( 0.000383 -0.003158 -0.007514) 222: 1047.72 0.002634 13.31 0.000784 ( 0.001835 -0.010476 -0.025909) 223: 1048.49 0.000075 0.38 0.000022 ( 0.003498 0.001302 0.002909) 224: 1048.52 0.000058 0.29 0.000017 (-0.002965 -0.001297 -0.002619) 225: 1049.97 0.000088 0.44 0.000026 ( 0.002343 0.004014 -0.002120) 226: 1050.02 0.004373 22.10 0.001300 ( 0.016883 0.028104 -0.014994) 227: 1063.35 0.006089 30.77 0.001787 (-0.029153 0.016181 0.025986) 228: 1063.50 0.000451 2.28 0.000132 ( 0.007913 -0.004385 -0.007115) 229: 1077.76 0.000909 4.59 0.000263 ( 0.001225 0.015125 -0.005737) 230: 1077.87 0.000392 1.98 0.000114 ( 0.000841 0.009912 -0.003827) 231: 1083.43 0.000103 0.52 0.000030 (-0.001416 -0.000844 -0.005182) 232: 1083.46 0.000703 3.55 0.000203 ( 0.003664 0.002451 0.013532) 233: 1090.87 0.000434 2.19 0.000124 (-0.004704 -0.009701 0.002794) 234: 1090.88 0.000003 0.01 0.000001 (-0.000368 -0.000768 0.000229) 235: 1100.37 0.000003 0.01 0.000001 ( 0.000463 -0.000186 -0.000742) 236: 1100.41 0.000811 4.10 0.000230 ( 0.008101 -0.003321 -0.012382) 237: 1112.38 0.000000 0.00 0.000000 (-0.000001 -0.000047 -0.000043) 238: 1115.43 0.000000 0.00 0.000000 ( 0.000109 0.000270 0.000005) 239: 1115.79 0.000645 3.26 0.000180 (-0.004964 -0.012451 -0.000793) 240: 1117.93 0.000000 0.00 0.000000 (-0.000067 -0.000015 0.000005) 241: 1120.24 0.000105 0.53 0.000029 ( 0.001758 -0.004511 -0.002408) 242: 1121.64 0.001657 8.37 0.000461 ( 0.020218 -0.005295 -0.004926) 243: 1121.79 0.000122 0.62 0.000034 (-0.005496 0.001436 0.001320) 244: 1153.39 0.002141 10.82 0.000579 ( 0.002934 -0.012845 -0.020142) 245: 1153.43 0.000395 2.00 0.000107 (-0.001259 0.005548 0.008631) 246: 1173.70 0.007386 37.33 0.001964 ( 0.013510 0.042183 -0.001425) 247: 1173.74 0.000300 1.52 0.000080 ( 0.002724 0.008507 -0.000298) 248: 1180.59 0.001895 9.57 0.000501 ( 0.014202 -0.002311 -0.017139) 249: 1180.64 0.001024 5.17 0.000271 (-0.010170 0.001914 0.012789) 250: 1181.05 0.000029 0.15 0.000008 (-0.001716 -0.001399 -0.001666) 251: 1181.13 0.000622 3.14 0.000164 ( 0.009932 0.006076 0.005354) 252: 1182.22 0.003179 16.07 0.000839 (-0.011440 -0.020530 -0.016935) 253: 1182.25 0.001311 6.63 0.000346 (-0.007325 -0.013173 -0.010905) 254: 1186.18 0.002050 10.36 0.000539 (-0.002700 -0.018007 0.014412) 255: 1186.27 0.000001 0.00 0.000000 ( 0.000084 0.000392 -0.000244) 256: 1219.86 0.030120 152.21 0.007705 (-0.084662 0.004758 -0.022693) 257: 1221.03 0.000001 0.00 0.000000 (-0.000422 -0.000007 -0.000063) 258: 1231.63 0.000641 3.24 0.000162 ( 0.009365 0.005974 -0.006241) 259: 1231.68 0.000292 1.47 0.000074 ( 0.006546 0.003539 -0.004299) 260: 1232.41 0.001294 6.54 0.000328 (-0.004335 -0.016892 0.004846) 261: 1232.56 0.003534 17.86 0.000895 (-0.007623 -0.027725 0.008251) 262: 1251.53 0.006234 31.50 0.001554 ( 0.021304 0.032650 -0.005875) 263: 1251.88 0.000245 1.24 0.000061 (-0.003843 -0.006736 0.000949) 264: 1256.54 0.002868 14.49 0.000712 (-0.015978 0.019719 0.008248) 265: 1256.65 0.004013 20.28 0.000997 (-0.018305 0.023847 0.009631) 266: 1259.46 0.004225 21.35 0.001047 (-0.013503 0.026311 0.013122) 267: 1259.84 0.000025 0.13 0.000006 ( 0.001153 -0.001983 -0.001012) 268: 1280.85 0.000045 0.23 0.000011 ( 0.001168 -0.001481 -0.002743) 269: 1280.99 0.000362 1.83 0.000088 ( 0.002337 -0.004775 -0.007736) 270: 1287.02 0.001983 10.02 0.000481 ( 0.019481 0.007694 -0.006487) 271: 1287.34 0.001675 8.46 0.000406 (-0.017908 -0.007146 0.005848) 272: 1297.95 0.008201 41.44 0.001972 (-0.037937 0.015430 -0.017160) 273: 1298.16 0.002417 12.21 0.000581 (-0.020532 0.008403 -0.009420) 274: 1299.15 0.000000 0.00 0.000000 (-0.000265 0.000115 -0.000116) 275: 1317.48 0.008019 40.53 0.001899 (-0.031721 -0.026680 0.013471) 276: 1317.71 0.000287 1.45 0.000068 (-0.006038 -0.005056 0.002458) 277: 1320.87 0.001292 6.53 0.000305 (-0.001544 0.017396 0.000469) 278: 1321.06 0.000423 2.14 0.000100 (-0.000976 0.009943 0.000285) 279: 1326.93 0.000848 4.29 0.000200 ( 0.002273 -0.013557 0.003245) 280: 1327.12 0.020804 105.14 0.004892 (-0.014944 0.066148 -0.017120) 281: 1329.03 0.004147 20.96 0.000974 ( 0.020585 0.023432 0.001012) 282: 1329.66 0.005436 27.47 0.001276 ( 0.022797 0.027490 0.000646) 283: 1331.27 0.005017 25.36 0.001176 (-0.025121 -0.023346 -0.000180) 284: 1331.34 0.000560 2.83 0.000131 (-0.008644 -0.007513 -0.000150) 285: 1336.00 0.056909 287.60 0.013293 (-0.074157 -0.088087 0.005857) 286: 1336.15 0.066922 338.19 0.015630 (-0.080580 -0.095380 0.006283) 287: 1341.16 0.000722 3.65 0.000168 ( 0.010486 0.005833 -0.004905) 288: 1341.45 0.000551 2.79 0.000128 ( 0.009150 0.005114 -0.004288) 289: 1354.02 0.000782 3.95 0.000180 ( 0.012940 -0.003112 0.001747) 290: 1377.47 0.002789 14.10 0.000632 (-0.005449 0.022291 -0.010260) 291: 1377.56 0.000018 0.09 0.000004 ( 0.000409 -0.001789 0.000878) 292: 1381.68 0.001539 7.78 0.000348 ( 0.008833 -0.016235 -0.002452) 293: 1382.29 0.001534 7.75 0.000346 ( 0.005666 0.011424 -0.013551) 294: 1382.40 0.000008 0.04 0.000002 (-0.000476 -0.000811 0.001008) 295: 1384.55 0.000000 0.00 0.000000 (-0.000027 0.000101 -0.000115) 296: 1385.32 0.002275 11.49 0.000512 (-0.014826 -0.013993 0.009837) 297: 1387.75 0.000501 2.53 0.000113 ( 0.005881 0.003293 0.008202) 298: 1388.81 0.000029 0.15 0.000007 (-0.000660 0.001984 0.001480) 299: 1389.12 0.002704 13.67 0.000608 (-0.008471 0.019126 0.013037) 300: 1396.48 0.000000 0.00 0.000000 ( 0.000075 0.000042 -0.000002) 301: 1400.97 0.000000 0.00 0.000000 (-0.000015 0.000054 -0.000021) 302: 1401.50 0.001441 7.28 0.000321 ( 0.017540 0.001987 0.003033) 303: 1401.58 0.000296 1.49 0.000066 (-0.007946 -0.000881 -0.001395) 304: 1402.17 0.000090 0.45 0.000020 (-0.003552 -0.002652 -0.000607) 305: 1402.25 0.000012 0.06 0.000003 ( 0.001358 0.000960 0.000122) 306: 1403.23 0.001090 5.51 0.000242 (-0.015158 -0.002402 0.002614) 307: 1403.32 0.001737 8.78 0.000386 (-0.019137 -0.003156 0.003161) 308: 1407.84 0.003052 15.43 0.000677 ( 0.013679 0.012998 0.017904) 309: 1408.12 0.000000 0.00 0.000000 ( 0.000075 0.000070 0.000292) 310: 1409.28 0.000000 0.00 0.000000 ( 0.000164 0.000182 0.000027) 311: 1409.48 0.002327 11.76 0.000515 ( 0.014028 0.011386 0.013743) 312: 1410.71 0.005955 30.09 0.001317 ( 0.008202 -0.002595 0.035260) 313: 1410.78 0.000003 0.02 0.000001 (-0.000153 0.000097 -0.000833) 314: 1418.32 0.004871 24.62 0.001072 ( 0.018419 0.026364 -0.006120) 315: 1418.38 0.008509 43.00 0.001872 ( 0.024376 0.034835 -0.008028) 316: 1426.76 0.033205 167.80 0.007263 (-0.083120 -0.017801 -0.006076) 317: 1427.26 0.000137 0.69 0.000030 ( 0.005313 0.001224 0.000459) 318: 1471.95 0.000815 4.12 0.000173 ( 0.003436 -0.010446 0.007197) 319: 1472.08 0.000095 0.48 0.000020 (-0.001416 0.003619 -0.002252) 320: 1473.39 0.000164 0.83 0.000035 (-0.000779 -0.000366 0.005837) 321: 1473.51 0.002765 13.97 0.000585 ( 0.002628 0.004835 -0.023563) 322: 1473.87 0.000034 0.17 0.000007 ( 0.000276 0.001526 -0.002200) 323: 1474.03 0.003037 15.35 0.000643 (-0.000564 0.025349 -0.000022) 324: 1475.95 0.000574 2.90 0.000121 (-0.008873 -0.006390 0.001311) 325: 1476.07 0.000023 0.12 0.000005 ( 0.001832 0.001199 -0.000248) 326: 1476.47 0.001962 9.92 0.000415 (-0.017360 -0.007836 0.007210) 327: 1476.53 0.000003 0.02 0.000001 (-0.000538 0.000622 0.000228) 328: 1476.92 0.001587 8.02 0.000335 (-0.000577 -0.018278 -0.000988) 329: 1477.07 0.000003 0.02 0.000001 ( 0.000630 -0.000372 -0.000435) 330: 1479.06 0.000275 1.39 0.000058 ( 0.005611 0.005029 -0.001152) 331: 1479.24 0.004869 24.61 0.001027 ( 0.026696 0.017131 -0.004583) 332: 1479.63 0.002831 14.31 0.000597 (-0.016416 0.018067 0.001088) 333: 1479.76 0.001414 7.15 0.000298 ( 0.010443 -0.013749 -0.000450) 334: 1480.19 0.000020 0.10 0.000004 ( 0.001787 0.000985 -0.000380) 335: 1480.34 0.015723 79.46 0.003314 ( 0.024497 0.051109 -0.010113) 336: 1483.24 0.000981 4.96 0.000206 (-0.006102 -0.012442 0.003780) 337: 1483.31 0.026474 133.79 0.005570 ( 0.030955 0.064944 -0.019842) 338: 1485.39 0.000102 0.51 0.000021 ( 0.002016 0.004154 0.000291) 339: 1485.76 0.037140 187.69 0.007801 (-0.038635 -0.079336 -0.003710) 340: 1486.25 0.004434 22.41 0.000931 (-0.002832 -0.029694 -0.006417) 341: 1486.34 0.000094 0.47 0.000020 (-0.000529 -0.004301 -0.000935) 342: 1488.91 0.012237 61.84 0.002565 (-0.020786 -0.041503 0.020251) 343: 1489.07 0.000299 1.51 0.000063 ( 0.003341 0.006433 -0.003185) 344: 1490.41 0.023835 120.45 0.004991 (-0.044212 -0.054689 0.006713) 345: 1490.49 0.001365 6.90 0.000286 ( 0.010394 0.013217 -0.001767) 346: 1491.85 0.003042 15.37 0.000636 (-0.012594 0.011251 -0.018739) 347: 1491.89 0.001620 8.19 0.000339 (-0.009805 0.007729 -0.013528) 348: 1494.83 0.011784 59.55 0.002460 ( 0.040488 0.027476 0.008113) 349: 1495.50 0.000073 0.37 0.000015 ( 0.003632 0.001401 0.000090) 350: 1495.90 0.026306 132.94 0.005488 ( 0.071480 0.018710 -0.005322) 351: 1496.31 0.000133 0.67 0.000028 ( 0.004928 0.001861 -0.000171) 352: 1496.46 0.000004 0.02 0.000001 (-0.000936 -0.000109 0.000028) 353: 1497.04 0.022254 112.46 0.004639 ( 0.060437 0.031375 0.001396) 354: 1497.81 0.012765 64.51 0.002659 ( 0.031581 0.040748 0.001308) 355: 1498.42 0.000048 0.24 0.000010 (-0.002151 -0.002305 -0.000030) 356: 1501.92 0.000034 0.17 0.000007 ( 0.000996 0.001897 0.001599) 357: 1502.03 0.006600 33.36 0.001371 ( 0.016449 0.026934 0.019372) 358: 1505.24 0.001596 8.07 0.000331 ( 0.007957 0.011412 -0.011720) 359: 1505.30 0.000230 1.16 0.000048 (-0.003193 -0.004020 0.004616) 360: 1506.40 0.011290 57.05 0.002339 (-0.006946 0.047789 0.002608) 361: 1506.43 0.000283 1.43 0.000059 (-0.001326 0.007512 0.000623) 362: 1564.51 0.003753 18.97 0.000749 ( 0.026469 -0.005629 0.004045) 363: 1564.55 0.000303 1.53 0.000060 ( 0.007507 -0.001625 0.001213) 364: 1579.65 0.006923 34.99 0.001368 (-0.014864 0.022836 -0.025004) 365: 1579.80 0.000289 1.46 0.000057 (-0.002984 0.004694 -0.005114) 366: 1617.07 0.005106 25.80 0.000985 ( 0.025076 0.018394 0.004261) 367: 1617.11 0.000001 0.00 0.000000 (-0.000326 -0.000228 -0.000089) 368: 1633.17 0.030118 152.20 0.005755 (-0.063680 -0.041114 -0.003058) 369: 1633.41 0.000238 1.20 0.000046 ( 0.005672 0.003638 0.000309) 370: 2998.63 0.002240 11.32 0.000233 ( 0.006977 -0.005297 -0.012503) 371: 2998.64 0.006455 32.62 0.000672 (-0.011816 0.009014 0.021233) 372: 3001.48 0.028027 141.64 0.002914 ( 0.047054 0.026455 0.000106) 373: 3001.54 0.004933 24.93 0.000513 ( 0.019602 0.011342 0.000049) 374: 3001.77 0.012885 65.11 0.001339 ( 0.029770 -0.019877 -0.007622) 375: 3001.81 0.000025 0.13 0.000003 ( 0.001580 -0.000116 -0.000272) 376: 3002.77 0.004325 21.85 0.000449 (-0.002481 -0.019097 0.008865) 377: 3002.78 0.007448 37.64 0.000774 ( 0.003300 0.025044 -0.011659) 378: 3003.05 0.002261 11.43 0.000235 ( 0.007228 -0.006584 0.011804) 379: 3003.08 0.000016 0.08 0.000002 (-0.000430 0.000738 -0.000957) 380: 3005.24 0.002127 10.75 0.000221 ( 0.005315 -0.004042 -0.013279) 381: 3005.26 0.002005 10.13 0.000208 (-0.005415 0.003725 0.012846) 382: 3005.64 0.017484 88.36 0.001815 (-0.008767 -0.025720 -0.032816) 383: 3005.68 0.000098 0.49 0.000010 ( 0.000125 -0.003034 0.000960) 384: 3005.79 0.018407 93.02 0.001911 ( 0.004484 -0.039127 0.018974) 385: 3005.86 0.000681 3.44 0.000071 (-0.000888 0.007527 -0.003640) 386: 3009.26 0.002123 10.73 0.000220 ( 0.012684 -0.004314 0.006374) 387: 3009.44 0.002722 13.76 0.000282 ( 0.014452 -0.004703 0.007164) 388: 3011.22 0.002718 13.74 0.000282 ( 0.016095 0.001342 -0.004568) 389: 3011.22 0.011029 55.74 0.001143 (-0.031718 -0.003189 0.011262) 390: 3011.67 0.012227 61.79 0.001267 ( 0.003700 0.007342 -0.034632) 391: 3011.68 0.000143 0.72 0.000015 (-0.001612 -0.001095 0.003324) 392: 3012.44 0.006629 33.50 0.000687 ( 0.006817 0.022404 0.011760) 393: 3012.45 0.001033 5.22 0.000107 ( 0.002761 0.009012 0.004269) 394: 3017.37 0.004745 23.98 0.000491 (-0.014504 -0.013351 -0.010105) 395: 3017.39 0.001217 6.15 0.000126 ( 0.007333 0.006757 0.005145) 396: 3040.70 0.000917 4.63 0.000094 (-0.006199 -0.007048 -0.002450) 397: 3040.78 0.001037 5.24 0.000106 (-0.006598 -0.007493 -0.002594) 398: 3065.07 0.002027 10.25 0.000206 ( 0.001487 -0.005747 -0.013083) 399: 3065.12 0.002130 10.77 0.000217 (-0.001385 0.005920 0.013414) 400: 3075.72 0.003384 17.10 0.000343 (-0.014754 0.011150 -0.001155) 401: 3075.76 0.002347 11.86 0.000238 (-0.012248 0.009337 -0.000965) 402: 3075.91 0.005877 29.70 0.000596 ( 0.013930 0.017831 -0.009177) 403: 3075.94 0.001368 6.91 0.000139 (-0.006666 -0.008647 0.004425) 404: 3077.58 0.000956 4.83 0.000097 ( 0.006001 -0.002031 -0.007535) 405: 3077.60 0.002530 12.79 0.000257 ( 0.009707 -0.003289 -0.012309) 406: 3078.19 0.002922 14.77 0.000296 (-0.015781 0.001451 0.006715) 407: 3078.20 0.000167 0.84 0.000017 (-0.003795 0.000323 0.001555) 408: 3079.07 0.004627 23.38 0.000469 (-0.003784 -0.020668 -0.005239) 409: 3079.07 0.001991 10.06 0.000202 ( 0.002470 0.013557 0.003449) 410: 3083.81 0.011401 57.61 0.001154 (-0.013962 -0.024867 0.018449) 411: 3083.84 0.000035 0.18 0.000004 ( 0.000777 0.001415 -0.000986) 412: 3086.16 0.000000 0.00 0.000000 (-0.000154 0.000051 0.000016) 413: 3086.19 0.006162 31.14 0.000623 (-0.014492 0.015497 0.013148) 414: 3088.00 0.004890 24.71 0.000494 (-0.021701 -0.004797 0.000470) 415: 3088.00 0.000598 3.02 0.000060 ( 0.007582 0.001701 -0.000219) 416: 3091.74 0.012973 65.56 0.001309 ( 0.013806 -0.029493 -0.015780) 417: 3091.79 0.000042 0.21 0.000004 (-0.000769 0.001673 0.000909) 418: 3092.90 0.001533 7.75 0.000155 (-0.000440 0.006743 0.010439) 419: 3092.93 0.002451 12.39 0.000247 (-0.000608 0.008432 0.013260) 420: 3093.71 0.000003 0.01 0.000000 (-0.000084 -0.000111 -0.000524) 421: 3093.72 0.006280 31.74 0.000633 (-0.007390 -0.005361 -0.023455) 422: 3098.64 0.001352 6.83 0.000136 ( 0.004950 -0.009546 0.004529) 423: 3098.65 0.002445 12.35 0.000246 (-0.006615 0.012839 -0.006133) 424: 3101.25 0.002930 14.81 0.000295 (-0.008055 -0.015126 0.001068) 425: 3101.31 0.001824 9.22 0.000183 (-0.006301 -0.011965 0.000797) 426: 3102.01 0.001360 6.88 0.000137 ( 0.010134 -0.003641 0.004573) 427: 3102.04 0.003294 16.65 0.000331 ( 0.015696 -0.005850 0.007128) 428: 3102.88 0.002603 13.15 0.000262 (-0.009881 0.006568 -0.011000) 429: 3102.95 0.003610 18.24 0.000363 ( 0.011539 -0.007817 0.012991) 430: 3104.90 0.001724 8.71 0.000173 ( 0.002791 0.003715 0.012315) 431: 3104.92 0.001981 10.01 0.000199 ( 0.002985 0.003922 0.013220) 432: 3111.48 0.001008 5.10 0.000101 ( 0.000197 -0.007704 -0.006460) 433: 3111.53 0.001187 6.00 0.000119 ( 0.000020 -0.008422 -0.006939) 434: 3116.95 0.001950 9.85 0.000195 (-0.002300 0.001363 -0.013714) 435: 3117.00 0.003054 15.43 0.000306 (-0.002533 0.001511 -0.017236) 436: 3119.14 0.004372 22.09 0.000437 (-0.018365 0.005712 0.008215) 437: 3119.25 0.003685 18.62 0.000369 ( 0.016837 -0.005132 -0.007670) 438: 3136.25 0.002675 13.52 0.000266 ( 0.009777 -0.011367 0.006427) 439: 3136.29 0.002805 14.17 0.000279 (-0.010833 0.010907 -0.006540) 440: 3138.07 0.011267 56.94 0.001120 (-0.029039 -0.016643 -0.000470) 441: 3138.13 0.002362 11.94 0.000235 (-0.013049 -0.008037 -0.000035) 442: 3145.88 0.003234 16.34 0.000321 (-0.005594 0.005412 -0.016131) 443: 3145.93 0.002310 11.68 0.000229 (-0.004692 0.004560 -0.013652) 444: 3148.12 0.003118 15.76 0.000309 ( 0.000941 -0.017508 0.001289) 445: 3148.17 0.003548 17.93 0.000352 ( 0.000976 -0.018677 0.001386) 446: 3169.65 0.000422 2.13 0.000042 (-0.000913 -0.003606 -0.005263) 447: 3169.67 0.001935 9.78 0.000190 ( 0.001909 0.007736 0.011269) 448: 3177.24 0.000861 4.35 0.000085 (-0.004698 0.007207 -0.003245) 449: 3177.29 0.000861 4.35 0.000085 (-0.004708 0.007210 -0.003225) 450: 3206.47 0.000000 0.00 0.000000 (-0.000176 0.000039 0.000018) 451: 3206.57 0.000849 4.29 0.000083 ( 0.008835 -0.001822 -0.001108) 452: 3225.72 0.000000 0.00 0.000000 ( 0.000141 -0.000117 -0.000059) 453: 3226.97 0.000424 2.14 0.000041 ( 0.005267 -0.003169 -0.001786) 454: 3235.93 0.000233 1.18 0.000022 (-0.004588 -0.001129 -0.000385) 455: 3239.51 0.000000 0.00 0.000000 (-0.000020 0.000026 -0.000005) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. -------------- RAMAN SPECTRUM -------------- Mode freq (cm**-1) Activity Depolarization ------------------------------------------------------------------- 6: 7.41 0.000003 0.632964 7: 9.26 0.000173 0.621868 8: 20.59 3.931312 0.743580 9: 22.02 0.001461 0.747052 10: 29.27 5.126238 0.732522 11: 35.29 0.020823 0.749906 12: 36.38 5.096007 0.749765 13: 38.61 0.001812 0.746734 14: 41.51 0.620076 0.744068 15: 42.68 0.545314 0.746054 16: 44.63 0.018178 0.749991 17: 45.32 1.536447 0.749678 18: 54.45 4.829796 0.437585 19: 54.92 1.937279 0.685830 20: 56.46 1.816805 0.632096 21: 59.70 3.338908 0.617454 22: 59.87 1.518072 0.593790 23: 63.62 0.003061 0.684782 24: 64.86 3.665643 0.667085 25: 68.26 2.234517 0.572396 26: 70.48 0.000270 0.738838 27: 75.83 5.275422 0.536913 28: 79.02 0.006259 0.488863 29: 80.11 1.901243 0.728253 30: 85.42 3.854915 0.522724 31: 86.03 0.006767 0.449940 32: 91.15 0.212484 0.742484 33: 91.58 7.365757 0.731625 34: 94.65 0.000574 0.563604 35: 96.86 8.194709 0.536846 36: 99.15 0.002928 0.398660 37: 101.72 4.758170 0.301615 38: 105.91 0.040400 0.365481 39: 107.82 2.884841 0.410999 40: 114.94 0.001594 0.635843 41: 116.91 1.598291 0.749624 42: 119.17 0.013088 0.334565 43: 119.65 2.705714 0.236420 44: 125.15 0.001611 0.469887 45: 132.76 15.860015 0.641798 46: 133.25 0.015959 0.201298 47: 134.56 2.987493 0.085653 48: 140.93 6.037283 0.682719 49: 145.03 0.000248 0.151494 50: 149.96 0.001053 0.273407 51: 162.73 30.822046 0.214733 52: 163.05 14.424712 0.747340 53: 170.39 0.000397 0.195481 54: 185.48 0.013716 0.555849 55: 187.93 21.001225 0.500615 56: 199.56 0.015326 0.355192 57: 203.76 127.832639 0.309422 58: 204.41 6.869746 0.341635 59: 205.08 1.897770 0.664322 60: 215.62 0.117294 0.677786 61: 216.01 2.533543 0.644076 62: 219.58 0.018762 0.748520 63: 219.83 1.699774 0.739513 64: 225.96 3.203122 0.059981 65: 226.26 29.741338 0.059673 66: 234.11 0.142033 0.298571 67: 234.97 3.153342 0.257858 68: 239.65 0.003281 0.258151 69: 241.73 15.783782 0.491004 70: 242.96 0.961691 0.428720 71: 244.45 18.890248 0.377979 72: 247.36 0.000929 0.686821 73: 252.03 7.221180 0.651401 74: 255.95 0.011307 0.194846 75: 262.19 139.268685 0.188573 76: 264.35 2.573401 0.171683 77: 264.46 9.009825 0.174100 78: 266.01 0.095406 0.173536 79: 266.60 12.875729 0.245718 80: 269.61 0.000214 0.463783 81: 276.54 7.296763 0.203841 82: 277.25 0.001737 0.433127 83: 280.43 0.326822 0.123590 84: 281.11 29.751194 0.130726 85: 281.77 6.726702 0.066057 86: 283.69 0.030998 0.057605 87: 292.04 22.881726 0.141373 88: 292.27 4.854256 0.142170 89: 295.36 1.968125 0.221199 90: 295.55 0.852897 0.222104 91: 311.80 72.742367 0.226657 92: 312.40 0.030649 0.235425 93: 317.08 52.613513 0.406124 94: 318.10 0.087641 0.400112 95: 325.00 0.021229 0.265059 96: 326.65 168.281417 0.237369 97: 333.01 0.045122 0.270849 98: 336.38 754.980810 0.246464 99: 341.85 0.119742 0.249362 100: 348.97 1499.682283 0.245540 101: 353.13 75.224776 0.388541 102: 353.23 2.335799 0.387697 103: 356.07 0.005118 0.255899 104: 360.74 161.925073 0.199686 105: 363.52 0.003092 0.206293 106: 371.78 10.835012 0.173811 107: 373.52 0.000044 0.742830 108: 380.31 42.526389 0.206715 109: 381.48 0.010749 0.232274 110: 384.04 132.813689 0.292694 111: 390.04 184.560485 0.592324 112: 395.95 0.023450 0.488942 113: 397.69 26.539992 0.489195 114: 411.47 0.015005 0.663640 115: 411.80 3.517496 0.578722 116: 427.57 0.282377 0.062788 117: 428.04 13.729504 0.060992 118: 436.00 0.002467 0.278324 119: 440.31 222.980335 0.249933 120: 450.48 0.000214 0.457665 121: 458.67 81.176753 0.312403 122: 459.55 0.041431 0.244901 123: 461.69 0.656890 0.210849 124: 461.76 114.529766 0.202947 125: 466.95 40.316971 0.158403 126: 467.24 0.111510 0.175547 127: 483.23 0.118821 0.646815 128: 483.60 36.743174 0.644519 129: 495.61 120.749994 0.341730 130: 495.73 0.042658 0.291730 131: 496.73 0.076155 0.640572 132: 497.58 49.279325 0.711450 133: 532.29 32.494363 0.748669 134: 532.42 0.037237 0.746930 135: 543.81 0.156704 0.570841 136: 543.93 12.871030 0.575891 137: 555.28 4.447579 0.645632 138: 555.32 10.428857 0.649130 139: 593.34 220.064375 0.253468 140: 594.20 0.326527 0.259218 141: 595.83 41.079342 0.505562 142: 602.15 24.517798 0.553764 143: 609.70 67.195644 0.124920 144: 609.83 6.295965 0.124556 145: 620.97 13.454165 0.618046 146: 621.80 0.036311 0.552417 147: 625.64 22.000778 0.327173 148: 626.86 0.061105 0.292765 149: 641.74 0.009063 0.219417 150: 652.96 33.927120 0.494841 151: 656.55 0.003121 0.511632 152: 659.14 31.672609 0.188991 153: 660.44 0.001859 0.197814 154: 662.72 62.183217 0.309904 155: 703.60 0.024742 0.258752 156: 703.77 4.752450 0.267956 157: 708.71 0.015230 0.294201 158: 708.77 14.088799 0.312139 159: 723.92 0.018907 0.539951 160: 724.40 72.615919 0.506805 161: 731.23 3.175015 0.595793 162: 731.78 2.011186 0.699539 163: 732.51 9.776627 0.192174 164: 732.63 27.084342 0.185810 165: 803.41 1.415414 0.302002 166: 803.90 124.024445 0.304153 167: 820.63 3.274449 0.659518 168: 820.78 8.526911 0.657848 169: 840.37 0.000231 0.686153 170: 840.61 19.775680 0.701735 171: 857.89 0.049904 0.709277 172: 858.32 38.355940 0.719932 173: 882.18 0.422049 0.744344 174: 882.22 3.620308 0.745536 175: 886.07 1.929476 0.552947 176: 886.19 6.788107 0.578865 177: 887.93 6.692540 0.612558 178: 888.09 15.260025 0.600131 179: 889.52 16.858213 0.114003 180: 889.75 185.548210 0.116321 181: 891.67 61.634788 0.145728 182: 891.74 319.937311 0.147275 183: 893.13 17.732411 0.314996 184: 893.20 6.279345 0.310365 185: 896.60 3.866699 0.729680 186: 896.64 1.076102 0.724211 187: 909.12 63.455732 0.448171 188: 920.52 0.706350 0.694980 189: 920.62 104.025669 0.694501 190: 924.97 0.000174 0.737150 191: 928.45 5.315985 0.403530 192: 928.76 0.255702 0.392805 193: 930.19 3.160151 0.749917 194: 930.27 0.756115 0.749839 195: 934.19 3.128800 0.266119 196: 934.56 0.005771 0.328488 197: 940.94 0.065184 0.196498 198: 941.17 1.279583 0.199710 199: 947.88 0.000222 0.527059 200: 949.02 2.204982 0.612276 201: 949.12 0.703602 0.609083 202: 956.01 10.099497 0.231758 203: 956.13 7.427374 0.231792 204: 967.13 1.078515 0.749875 205: 967.17 6.048779 0.749904 206: 967.55 2.281923 0.732519 207: 967.61 3.197360 0.732507 208: 971.96 2.362460 0.306704 209: 972.06 1.755787 0.304090 210: 976.59 2.513516 0.715168 211: 976.66 1.919052 0.715142 212: 1009.23 4.191768 0.722122 213: 1009.28 41.905849 0.743224 214: 1010.84 21.851440 0.245446 215: 1010.90 29.753242 0.245554 216: 1030.10 0.000044 0.193770 217: 1040.96 25.360533 0.591667 218: 1041.18 0.693867 0.566864 219: 1042.41 0.073073 0.355345 220: 1042.68 12.597288 0.372865 221: 1047.63 5.475642 0.385725 222: 1047.72 0.469841 0.369526 223: 1048.49 1.502338 0.749669 224: 1048.52 2.676137 0.749797 225: 1049.97 17.394022 0.404716 226: 1050.02 0.342981 0.401689 227: 1063.35 0.511963 0.694447 228: 1063.50 6.880311 0.694498 229: 1077.76 0.998431 0.500124 230: 1077.87 2.261917 0.509739 231: 1083.43 35.875322 0.324614 232: 1083.46 5.233002 0.324715 233: 1090.87 0.013912 0.735631 234: 1090.88 2.306253 0.734767 235: 1100.37 16.400381 0.631248 236: 1100.41 0.052929 0.621113 237: 1112.38 363.132004 0.707616 238: 1115.43 18.438571 0.749878 239: 1115.79 0.005923 0.719771 240: 1117.93 73.959816 0.706629 241: 1120.24 0.005676 0.639420 242: 1121.64 1.160620 0.155662 243: 1121.79 15.574582 0.154595 244: 1153.39 4.020992 0.597866 245: 1153.43 21.886733 0.601028 246: 1173.70 1.598574 0.097542 247: 1173.74 39.836510 0.097324 248: 1180.59 2.985375 0.316842 249: 1180.64 5.317517 0.310800 250: 1181.05 5.150002 0.676520 251: 1181.13 0.246454 0.648107 252: 1182.22 1.331522 0.714993 253: 1182.25 3.214967 0.715517 254: 1186.18 0.001585 0.258910 255: 1186.27 5.860917 0.203549 256: 1219.86 0.006439 0.199798 257: 1221.03 243.698648 0.162312 258: 1231.63 50.090705 0.066244 259: 1231.68 94.146127 0.068800 260: 1232.41 48.907279 0.707787 261: 1232.56 18.939479 0.677056 262: 1251.53 0.461404 0.038087 263: 1251.88 12.468476 0.043835 264: 1256.54 12.155610 0.745976 265: 1256.65 8.865746 0.748627 266: 1259.46 0.161060 0.196375 267: 1259.84 30.855010 0.191610 268: 1280.85 54.813966 0.481549 269: 1280.99 6.514940 0.465866 270: 1287.02 23.464750 0.241285 271: 1287.34 28.687965 0.238958 272: 1297.95 36.459384 0.371451 273: 1298.16 122.568924 0.372644 274: 1299.15 1.632883 0.748441 275: 1317.48 2.811431 0.669147 276: 1317.71 80.198999 0.672367 277: 1320.87 0.915719 0.741695 278: 1321.06 2.798960 0.739947 279: 1326.93 67.548919 0.349605 280: 1327.12 2.603589 0.354667 281: 1329.03 13.596759 0.623102 282: 1329.66 13.015495 0.657581 283: 1331.27 1.406481 0.683114 284: 1331.34 9.191309 0.654570 285: 1336.00 28.566616 0.749243 286: 1336.15 23.623900 0.749429 287: 1341.16 2.900048 0.659540 288: 1341.45 3.881760 0.664093 289: 1354.02 0.000134 0.723869 290: 1377.47 0.052630 0.625977 291: 1377.56 8.212632 0.625039 292: 1381.68 0.004965 0.715328 293: 1382.29 0.033835 0.477467 294: 1382.40 5.846288 0.463074 295: 1384.55 2.041311 0.745988 296: 1385.32 0.002063 0.736918 297: 1387.75 0.010485 0.432404 298: 1388.81 9.502942 0.504751 299: 1389.12 0.116331 0.500155 300: 1396.48 600.468005 0.747400 301: 1400.97 205.463455 0.726053 302: 1401.50 38.140334 0.463869 303: 1401.58 171.841092 0.472816 304: 1402.17 10.270901 0.222933 305: 1402.25 68.391192 0.243615 306: 1403.23 26.943099 0.433869 307: 1403.32 15.256894 0.439708 308: 1407.84 0.001607 0.709936 309: 1408.12 8.646330 0.553539 310: 1409.28 12.766632 0.674852 311: 1409.48 0.004009 0.591559 312: 1410.71 0.010773 0.190733 313: 1410.78 14.222414 0.259172 314: 1418.32 35.984066 0.392335 315: 1418.38 20.713944 0.391738 316: 1426.76 0.448669 0.328920 317: 1427.26 111.714758 0.321889 318: 1471.95 1.577364 0.517400 319: 1472.08 13.998577 0.506295 320: 1473.39 10.779373 0.559240 321: 1473.51 0.633672 0.408152 322: 1473.87 15.441853 0.671650 323: 1474.03 0.061195 0.736672 324: 1475.95 0.800038 0.505564 325: 1476.07 20.340299 0.492028 326: 1476.47 0.025340 0.748013 327: 1476.53 11.051495 0.135723 328: 1476.92 0.041564 0.605430 329: 1477.07 16.379414 0.524978 330: 1479.06 24.379678 0.651860 331: 1479.24 1.287721 0.648711 332: 1479.63 12.150697 0.742362 333: 1479.76 29.485779 0.728349 334: 1480.19 56.439946 0.251625 335: 1480.34 0.159510 0.387890 336: 1483.24 58.113630 0.602898 337: 1483.31 2.164450 0.598027 338: 1485.39 65.631419 0.610961 339: 1485.76 0.160825 0.579687 340: 1486.25 0.285950 0.374074 341: 1486.34 17.652166 0.380165 342: 1488.91 0.455014 0.271429 343: 1489.07 17.957642 0.274059 344: 1490.41 2.233847 0.505961 345: 1490.49 39.102989 0.504070 346: 1491.85 6.254823 0.594035 347: 1491.89 11.793931 0.591410 348: 1494.83 0.080039 0.415355 349: 1495.50 27.527755 0.721678 350: 1495.90 0.780337 0.306650 351: 1496.31 106.420802 0.312367 352: 1496.46 36.070598 0.486015 353: 1497.04 0.066203 0.256021 354: 1497.81 0.216089 0.552428 355: 1498.42 41.815234 0.636143 356: 1501.92 14.363898 0.609223 357: 1502.03 0.122232 0.602651 358: 1505.24 1.265485 0.603180 359: 1505.30 8.750144 0.578307 360: 1506.40 0.403643 0.183419 361: 1506.43 16.719684 0.189584 362: 1564.51 4.810414 0.269531 363: 1564.55 59.802458 0.269389 364: 1579.65 3.816477 0.613515 365: 1579.80 93.236662 0.613613 366: 1617.07 0.116875 0.514134 367: 1617.11 622.680999 0.521641 368: 1633.17 3.070302 0.694847 369: 1633.41 390.234883 0.691019 370: 2998.63 126.095722 0.164147 371: 2998.64 43.189502 0.164614 372: 3001.48 170.405056 0.250086 373: 3001.54 909.718231 0.256539 374: 3001.77 0.145874 0.278780 375: 3001.81 448.196092 0.143444 376: 3002.77 103.689615 0.100835 377: 3002.78 56.532429 0.102772 378: 3003.05 0.889270 0.201629 379: 3003.08 261.050761 0.176944 380: 3005.24 31.584372 0.264349 381: 3005.26 29.689992 0.283326 382: 3005.64 0.100895 0.312115 383: 3005.68 318.049032 0.425451 384: 3005.79 49.313301 0.022914 385: 3005.86 1167.416129 0.047621 386: 3009.26 218.338802 0.158018 387: 3009.44 167.549562 0.162863 388: 3011.22 95.885978 0.338569 389: 3011.22 30.593719 0.287824 390: 3011.67 2.388869 0.083242 391: 3011.68 273.168099 0.106741 392: 3012.44 106.892554 0.051978 393: 3012.45 647.623257 0.054465 394: 3017.37 38.624286 0.334522 395: 3017.39 149.812740 0.335672 396: 3040.70 80.021007 0.518018 397: 3040.78 70.951756 0.518363 398: 3065.07 113.629106 0.746491 399: 3065.12 108.153535 0.746260 400: 3075.72 61.107638 0.573243 401: 3075.76 87.729414 0.573630 402: 3075.91 18.277296 0.307755 403: 3075.94 77.315348 0.302139 404: 3077.58 56.929514 0.613820 405: 3077.60 21.603740 0.612987 406: 3078.19 6.951020 0.372255 407: 3078.20 120.984008 0.373462 408: 3079.07 32.126938 0.670792 409: 3079.07 74.856598 0.669305 410: 3083.81 0.511876 0.645150 411: 3083.84 159.194642 0.641330 412: 3086.16 73.418404 0.651976 413: 3086.19 0.003447 0.725649 414: 3088.00 8.972914 0.687110 415: 3088.00 72.857535 0.687066 416: 3091.74 0.349760 0.730996 417: 3091.79 103.674372 0.735488 418: 3092.90 29.934902 0.748098 419: 3092.93 19.025965 0.748274 420: 3093.71 36.377738 0.742535 421: 3093.72 0.017393 0.747657 422: 3098.64 84.013434 0.608921 423: 3098.65 46.635125 0.609199 424: 3101.25 15.287621 0.651022 425: 3101.31 24.165449 0.652098 426: 3102.01 41.996652 0.671561 427: 3102.04 17.499852 0.673247 428: 3102.88 25.653221 0.608538 429: 3102.95 18.775426 0.609919 430: 3104.90 62.563352 0.732133 431: 3104.92 54.666241 0.732215 432: 3111.48 44.729787 0.505686 433: 3111.53 36.387841 0.504813 434: 3116.95 13.934528 0.696019 435: 3117.00 8.663252 0.696131 436: 3119.14 24.610334 0.749083 437: 3119.25 28.560438 0.747515 438: 3136.25 100.936895 0.675608 439: 3136.29 104.368034 0.657952 440: 3138.07 40.393199 0.181232 441: 3138.13 178.002031 0.169128 442: 3145.88 104.494618 0.518770 443: 3145.93 145.597018 0.519603 444: 3148.12 45.833733 0.356614 445: 3148.17 40.334457 0.356752 446: 3169.65 115.110673 0.416659 447: 3169.67 25.062628 0.418026 448: 3177.24 64.053201 0.098706 449: 3177.29 63.945965 0.099010 450: 3206.47 52.113773 0.374520 451: 3206.57 0.019976 0.354819 452: 3225.72 28.146296 0.536736 453: 3226.97 0.023744 0.606503 454: 3235.93 0.000700 0.424186 455: 3239.51 77.059980 0.216700 The first frequency considered to be a vibration is 6 The total number of vibrations considered is 450 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 1025.16 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 7.41 E(vib) ... 0.58 freq. 9.26 E(vib) ... 0.58 freq. 20.59 E(vib) ... 0.56 freq. 22.02 E(vib) ... 0.56 freq. 29.27 E(vib) ... 0.55 freq. 35.29 E(vib) ... 0.54 freq. 36.38 E(vib) ... 0.54 freq. 38.61 E(vib) ... 0.54 freq. 41.51 E(vib) ... 0.54 freq. 42.68 E(vib) ... 0.53 freq. 44.63 E(vib) ... 0.53 freq. 45.32 E(vib) ... 0.53 freq. 54.45 E(vib) ... 0.52 freq. 54.92 E(vib) ... 0.52 freq. 56.46 E(vib) ... 0.52 freq. 59.70 E(vib) ... 0.51 freq. 59.87 E(vib) ... 0.51 freq. 63.62 E(vib) ... 0.51 freq. 64.86 E(vib) ... 0.50 freq. 68.26 E(vib) ... 0.50 freq. 70.48 E(vib) ... 0.50 freq. 75.83 E(vib) ... 0.49 freq. 79.02 E(vib) ... 0.49 freq. 80.11 E(vib) ... 0.49 freq. 85.42 E(vib) ... 0.48 freq. 86.03 E(vib) ... 0.48 freq. 91.15 E(vib) ... 0.47 freq. 91.58 E(vib) ... 0.47 freq. 94.65 E(vib) ... 0.47 freq. 96.86 E(vib) ... 0.46 freq. 99.15 E(vib) ... 0.46 freq. 101.72 E(vib) ... 0.46 freq. 105.91 E(vib) ... 0.45 freq. 107.82 E(vib) ... 0.45 freq. 114.94 E(vib) ... 0.44 freq. 116.91 E(vib) ... 0.44 freq. 119.17 E(vib) ... 0.44 freq. 119.65 E(vib) ... 0.44 freq. 125.15 E(vib) ... 0.43 freq. 132.76 E(vib) ... 0.42 freq. 133.25 E(vib) ... 0.42 freq. 134.56 E(vib) ... 0.42 freq. 140.93 E(vib) ... 0.41 freq. 145.03 E(vib) ... 0.41 freq. 149.96 E(vib) ... 0.40 freq. 162.73 E(vib) ... 0.39 freq. 163.05 E(vib) ... 0.39 freq. 170.39 E(vib) ... 0.38 freq. 185.48 E(vib) ... 0.37 freq. 187.93 E(vib) ... 0.36 freq. 199.56 E(vib) ... 0.35 freq. 203.76 E(vib) ... 0.35 freq. 204.41 E(vib) ... 0.35 freq. 205.08 E(vib) ... 0.35 freq. 215.62 E(vib) ... 0.34 freq. 216.01 E(vib) ... 0.34 freq. 219.58 E(vib) ... 0.33 freq. 219.83 E(vib) ... 0.33 freq. 225.96 E(vib) ... 0.33 freq. 226.26 E(vib) ... 0.33 freq. 234.11 E(vib) ... 0.32 freq. 234.97 E(vib) ... 0.32 freq. 239.65 E(vib) ... 0.31 freq. 241.73 E(vib) ... 0.31 freq. 242.96 E(vib) ... 0.31 freq. 244.45 E(vib) ... 0.31 freq. 247.36 E(vib) ... 0.31 freq. 252.03 E(vib) ... 0.30 freq. 255.95 E(vib) ... 0.30 freq. 262.19 E(vib) ... 0.29 freq. 264.35 E(vib) ... 0.29 freq. 264.46 E(vib) ... 0.29 freq. 266.01 E(vib) ... 0.29 freq. 266.60 E(vib) ... 0.29 freq. 269.61 E(vib) ... 0.29 freq. 276.54 E(vib) ... 0.28 freq. 277.25 E(vib) ... 0.28 freq. 280.43 E(vib) ... 0.28 freq. 281.11 E(vib) ... 0.28 freq. 281.77 E(vib) ... 0.28 freq. 283.69 E(vib) ... 0.28 freq. 292.04 E(vib) ... 0.27 freq. 292.27 E(vib) ... 0.27 freq. 295.36 E(vib) ... 0.27 freq. 295.55 E(vib) ... 0.27 freq. 311.80 E(vib) ... 0.25 freq. 312.40 E(vib) ... 0.25 freq. 317.08 E(vib) ... 0.25 freq. 318.10 E(vib) ... 0.25 freq. 325.00 E(vib) ... 0.24 freq. 326.65 E(vib) ... 0.24 freq. 333.01 E(vib) ... 0.24 freq. 336.38 E(vib) ... 0.24 freq. 341.85 E(vib) ... 0.23 freq. 348.97 E(vib) ... 0.23 freq. 353.13 E(vib) ... 0.22 freq. 353.23 E(vib) ... 0.22 freq. 356.07 E(vib) ... 0.22 freq. 360.74 E(vib) ... 0.22 freq. 363.52 E(vib) ... 0.22 freq. 371.78 E(vib) ... 0.21 freq. 373.52 E(vib) ... 0.21 freq. 380.31 E(vib) ... 0.21 freq. 381.48 E(vib) ... 0.21 freq. 384.04 E(vib) ... 0.20 freq. 390.04 E(vib) ... 0.20 freq. 395.95 E(vib) ... 0.20 freq. 397.69 E(vib) ... 0.20 freq. 411.47 E(vib) ... 0.19 freq. 411.80 E(vib) ... 0.19 freq. 427.57 E(vib) ... 0.18 freq. 428.04 E(vib) ... 0.18 freq. 436.00 E(vib) ... 0.17 freq. 440.31 E(vib) ... 0.17 freq. 450.48 E(vib) ... 0.17 freq. 458.67 E(vib) ... 0.16 freq. 459.55 E(vib) ... 0.16 freq. 461.69 E(vib) ... 0.16 freq. 461.76 E(vib) ... 0.16 freq. 466.95 E(vib) ... 0.16 freq. 467.24 E(vib) ... 0.16 freq. 483.23 E(vib) ... 0.15 freq. 483.60 E(vib) ... 0.15 freq. 495.61 E(vib) ... 0.14 freq. 495.73 E(vib) ... 0.14 freq. 496.73 E(vib) ... 0.14 freq. 497.58 E(vib) ... 0.14 freq. 532.29 E(vib) ... 0.13 freq. 532.42 E(vib) ... 0.13 freq. 543.81 E(vib) ... 0.12 freq. 543.93 E(vib) ... 0.12 freq. 555.28 E(vib) ... 0.12 freq. 555.32 E(vib) ... 0.12 freq. 593.34 E(vib) ... 0.10 freq. 594.20 E(vib) ... 0.10 freq. 595.83 E(vib) ... 0.10 freq. 602.15 E(vib) ... 0.10 freq. 609.70 E(vib) ... 0.10 freq. 609.83 E(vib) ... 0.10 freq. 620.97 E(vib) ... 0.09 freq. 621.80 E(vib) ... 0.09 freq. 625.64 E(vib) ... 0.09 freq. 626.86 E(vib) ... 0.09 freq. 641.74 E(vib) ... 0.09 freq. 652.96 E(vib) ... 0.08 freq. 656.55 E(vib) ... 0.08 freq. 659.14 E(vib) ... 0.08 freq. 660.44 E(vib) ... 0.08 freq. 662.72 E(vib) ... 0.08 freq. 703.60 E(vib) ... 0.07 freq. 703.77 E(vib) ... 0.07 freq. 708.71 E(vib) ... 0.07 freq. 708.77 E(vib) ... 0.07 freq. 723.92 E(vib) ... 0.06 freq. 724.40 E(vib) ... 0.06 freq. 731.23 E(vib) ... 0.06 freq. 731.78 E(vib) ... 0.06 freq. 732.51 E(vib) ... 0.06 freq. 732.63 E(vib) ... 0.06 freq. 803.41 E(vib) ... 0.05 freq. 803.90 E(vib) ... 0.05 freq. 820.63 E(vib) ... 0.05 freq. 820.78 E(vib) ... 0.05 freq. 840.37 E(vib) ... 0.04 freq. 840.61 E(vib) ... 0.04 freq. 857.89 E(vib) ... 0.04 freq. 858.32 E(vib) ... 0.04 freq. 882.18 E(vib) ... 0.04 freq. 882.22 E(vib) ... 0.04 freq. 886.07 E(vib) ... 0.04 freq. 886.19 E(vib) ... 0.04 freq. 887.93 E(vib) ... 0.04 freq. 888.09 E(vib) ... 0.04 freq. 889.52 E(vib) ... 0.04 freq. 889.75 E(vib) ... 0.04 freq. 891.67 E(vib) ... 0.03 freq. 891.74 E(vib) ... 0.03 freq. 893.13 E(vib) ... 0.03 freq. 893.20 E(vib) ... 0.03 freq. 896.60 E(vib) ... 0.03 freq. 896.64 E(vib) ... 0.03 freq. 909.12 E(vib) ... 0.03 freq. 920.52 E(vib) ... 0.03 freq. 920.62 E(vib) ... 0.03 freq. 924.97 E(vib) ... 0.03 freq. 928.45 E(vib) ... 0.03 freq. 928.76 E(vib) ... 0.03 freq. 930.19 E(vib) ... 0.03 freq. 930.27 E(vib) ... 0.03 freq. 934.19 E(vib) ... 0.03 freq. 934.56 E(vib) ... 0.03 freq. 940.94 E(vib) ... 0.03 freq. 941.17 E(vib) ... 0.03 freq. 947.88 E(vib) ... 0.03 freq. 949.02 E(vib) ... 0.03 freq. 949.12 E(vib) ... 0.03 freq. 956.01 E(vib) ... 0.03 freq. 956.13 E(vib) ... 0.03 freq. 967.13 E(vib) ... 0.03 freq. 967.17 E(vib) ... 0.03 freq. 967.55 E(vib) ... 0.03 freq. 967.61 E(vib) ... 0.03 freq. 971.96 E(vib) ... 0.03 freq. 972.06 E(vib) ... 0.03 freq. 976.59 E(vib) ... 0.03 freq. 976.66 E(vib) ... 0.03 freq. 1009.23 E(vib) ... 0.02 freq. 1009.28 E(vib) ... 0.02 freq. 1010.84 E(vib) ... 0.02 freq. 1010.90 E(vib) ... 0.02 freq. 1030.10 E(vib) ... 0.02 freq. 1040.96 E(vib) ... 0.02 freq. 1041.18 E(vib) ... 0.02 freq. 1042.41 E(vib) ... 0.02 freq. 1042.68 E(vib) ... 0.02 freq. 1047.63 E(vib) ... 0.02 freq. 1047.72 E(vib) ... 0.02 freq. 1048.49 E(vib) ... 0.02 freq. 1048.52 E(vib) ... 0.02 freq. 1049.97 E(vib) ... 0.02 freq. 1050.02 E(vib) ... 0.02 freq. 1063.35 E(vib) ... 0.02 freq. 1063.50 E(vib) ... 0.02 freq. 1077.76 E(vib) ... 0.02 freq. 1077.87 E(vib) ... 0.02 freq. 1083.43 E(vib) ... 0.02 freq. 1083.46 E(vib) ... 0.02 freq. 1090.87 E(vib) ... 0.02 freq. 1090.88 E(vib) ... 0.02 freq. 1100.37 E(vib) ... 0.02 freq. 1100.41 E(vib) ... 0.02 freq. 1112.38 E(vib) ... 0.01 freq. 1115.43 E(vib) ... 0.01 freq. 1115.79 E(vib) ... 0.01 freq. 1117.93 E(vib) ... 0.01 freq. 1120.24 E(vib) ... 0.01 freq. 1121.64 E(vib) ... 0.01 freq. 1121.79 E(vib) ... 0.01 freq. 1153.39 E(vib) ... 0.01 freq. 1153.43 E(vib) ... 0.01 freq. 1173.70 E(vib) ... 0.01 freq. 1173.74 E(vib) ... 0.01 freq. 1180.59 E(vib) ... 0.01 freq. 1180.64 E(vib) ... 0.01 freq. 1181.05 E(vib) ... 0.01 freq. 1181.13 E(vib) ... 0.01 freq. 1182.22 E(vib) ... 0.01 freq. 1182.25 E(vib) ... 0.01 freq. 1186.18 E(vib) ... 0.01 freq. 1186.27 E(vib) ... 0.01 freq. 1219.86 E(vib) ... 0.01 freq. 1221.03 E(vib) ... 0.01 freq. 1231.63 E(vib) ... 0.01 freq. 1231.68 E(vib) ... 0.01 freq. 1232.41 E(vib) ... 0.01 freq. 1232.56 E(vib) ... 0.01 freq. 1251.53 E(vib) ... 0.01 freq. 1251.88 E(vib) ... 0.01 freq. 1256.54 E(vib) ... 0.01 freq. 1256.65 E(vib) ... 0.01 freq. 1259.46 E(vib) ... 0.01 freq. 1259.84 E(vib) ... 0.01 freq. 1280.85 E(vib) ... 0.01 freq. 1280.99 E(vib) ... 0.01 freq. 1287.02 E(vib) ... 0.01 freq. 1287.34 E(vib) ... 0.01 freq. 1297.95 E(vib) ... 0.01 freq. 1298.16 E(vib) ... 0.01 freq. 1299.15 E(vib) ... 0.01 freq. 1317.48 E(vib) ... 0.01 freq. 1317.71 E(vib) ... 0.01 freq. 1320.87 E(vib) ... 0.01 freq. 1321.06 E(vib) ... 0.01 freq. 1326.93 E(vib) ... 0.01 freq. 1327.12 E(vib) ... 0.01 freq. 1329.03 E(vib) ... 0.01 freq. 1329.66 E(vib) ... 0.01 freq. 1331.27 E(vib) ... 0.01 freq. 1331.34 E(vib) ... 0.01 freq. 1336.00 E(vib) ... 0.01 freq. 1336.15 E(vib) ... 0.01 freq. 1341.16 E(vib) ... 0.01 freq. 1341.45 E(vib) ... 0.01 freq. 1354.02 E(vib) ... 0.01 freq. 1377.47 E(vib) ... 0.01 freq. 1377.56 E(vib) ... 0.01 freq. 1381.68 E(vib) ... 0.01 freq. 1382.29 E(vib) ... 0.01 freq. 1382.40 E(vib) ... 0.01 freq. 1384.55 E(vib) ... 0.00 freq. 1385.32 E(vib) ... 0.00 freq. 1387.75 E(vib) ... 0.00 freq. 1388.81 E(vib) ... 0.00 freq. 1389.12 E(vib) ... 0.00 freq. 1396.48 E(vib) ... 0.00 freq. 1400.97 E(vib) ... 0.00 freq. 1401.50 E(vib) ... 0.00 freq. 1401.58 E(vib) ... 0.00 freq. 1402.17 E(vib) ... 0.00 freq. 1402.25 E(vib) ... 0.00 freq. 1403.23 E(vib) ... 0.00 freq. 1403.32 E(vib) ... 0.00 freq. 1407.84 E(vib) ... 0.00 freq. 1408.12 E(vib) ... 0.00 freq. 1409.28 E(vib) ... 0.00 freq. 1409.48 E(vib) ... 0.00 freq. 1410.71 E(vib) ... 0.00 freq. 1410.78 E(vib) ... 0.00 freq. 1418.32 E(vib) ... 0.00 freq. 1418.38 E(vib) ... 0.00 freq. 1426.76 E(vib) ... 0.00 freq. 1427.26 E(vib) ... 0.00 freq. 1471.95 E(vib) ... 0.00 freq. 1472.08 E(vib) ... 0.00 freq. 1473.39 E(vib) ... 0.00 freq. 1473.51 E(vib) ... 0.00 freq. 1473.87 E(vib) ... 0.00 freq. 1474.03 E(vib) ... 0.00 freq. 1475.95 E(vib) ... 0.00 freq. 1476.07 E(vib) ... 0.00 freq. 1476.47 E(vib) ... 0.00 freq. 1476.53 E(vib) ... 0.00 freq. 1476.92 E(vib) ... 0.00 freq. 1477.07 E(vib) ... 0.00 freq. 1479.06 E(vib) ... 0.00 freq. 1479.24 E(vib) ... 0.00 freq. 1479.63 E(vib) ... 0.00 freq. 1479.76 E(vib) ... 0.00 freq. 1480.19 E(vib) ... 0.00 freq. 1480.34 E(vib) ... 0.00 freq. 1483.24 E(vib) ... 0.00 freq. 1483.31 E(vib) ... 0.00 freq. 1485.39 E(vib) ... 0.00 freq. 1485.76 E(vib) ... 0.00 freq. 1486.25 E(vib) ... 0.00 freq. 1486.34 E(vib) ... 0.00 freq. 1488.91 E(vib) ... 0.00 freq. 1489.07 E(vib) ... 0.00 freq. 1490.41 E(vib) ... 0.00 freq. 1490.49 E(vib) ... 0.00 freq. 1491.85 E(vib) ... 0.00 freq. 1491.89 E(vib) ... 0.00 freq. 1494.83 E(vib) ... 0.00 freq. 1495.50 E(vib) ... 0.00 freq. 1495.90 E(vib) ... 0.00 freq. 1496.31 E(vib) ... 0.00 freq. 1496.46 E(vib) ... 0.00 freq. 1497.04 E(vib) ... 0.00 freq. 1497.81 E(vib) ... 0.00 freq. 1498.42 E(vib) ... 0.00 freq. 1501.92 E(vib) ... 0.00 freq. 1502.03 E(vib) ... 0.00 freq. 1505.24 E(vib) ... 0.00 freq. 1505.30 E(vib) ... 0.00 freq. 1506.40 E(vib) ... 0.00 freq. 1506.43 E(vib) ... 0.00 freq. 1564.51 E(vib) ... 0.00 freq. 1564.55 E(vib) ... 0.00 freq. 1579.65 E(vib) ... 0.00 freq. 1579.80 E(vib) ... 0.00 freq. 1617.07 E(vib) ... 0.00 freq. 1617.11 E(vib) ... 0.00 freq. 1633.17 E(vib) ... 0.00 freq. 1633.41 E(vib) ... 0.00 freq. 2998.63 E(vib) ... 0.00 freq. 2998.64 E(vib) ... 0.00 freq. 3001.48 E(vib) ... 0.00 freq. 3001.54 E(vib) ... 0.00 freq. 3001.77 E(vib) ... 0.00 freq. 3001.81 E(vib) ... 0.00 freq. 3002.77 E(vib) ... 0.00 freq. 3002.78 E(vib) ... 0.00 freq. 3003.05 E(vib) ... 0.00 freq. 3003.08 E(vib) ... 0.00 freq. 3005.24 E(vib) ... 0.00 freq. 3005.26 E(vib) ... 0.00 freq. 3005.64 E(vib) ... 0.00 freq. 3005.68 E(vib) ... 0.00 freq. 3005.79 E(vib) ... 0.00 freq. 3005.86 E(vib) ... 0.00 freq. 3009.26 E(vib) ... 0.00 freq. 3009.44 E(vib) ... 0.00 freq. 3011.22 E(vib) ... 0.00 freq. 3011.22 E(vib) ... 0.00 freq. 3011.67 E(vib) ... 0.00 freq. 3011.68 E(vib) ... 0.00 freq. 3012.44 E(vib) ... 0.00 freq. 3012.45 E(vib) ... 0.00 freq. 3017.37 E(vib) ... 0.00 freq. 3017.39 E(vib) ... 0.00 freq. 3040.70 E(vib) ... 0.00 freq. 3040.78 E(vib) ... 0.00 freq. 3065.07 E(vib) ... 0.00 freq. 3065.12 E(vib) ... 0.00 freq. 3075.72 E(vib) ... 0.00 freq. 3075.76 E(vib) ... 0.00 freq. 3075.91 E(vib) ... 0.00 freq. 3075.94 E(vib) ... 0.00 freq. 3077.58 E(vib) ... 0.00 freq. 3077.60 E(vib) ... 0.00 freq. 3078.19 E(vib) ... 0.00 freq. 3078.20 E(vib) ... 0.00 freq. 3079.07 E(vib) ... 0.00 freq. 3079.07 E(vib) ... 0.00 freq. 3083.81 E(vib) ... 0.00 freq. 3083.84 E(vib) ... 0.00 freq. 3086.16 E(vib) ... 0.00 freq. 3086.19 E(vib) ... 0.00 freq. 3088.00 E(vib) ... 0.00 freq. 3088.00 E(vib) ... 0.00 freq. 3091.74 E(vib) ... 0.00 freq. 3091.79 E(vib) ... 0.00 freq. 3092.90 E(vib) ... 0.00 freq. 3092.93 E(vib) ... 0.00 freq. 3093.71 E(vib) ... 0.00 freq. 3093.72 E(vib) ... 0.00 freq. 3098.64 E(vib) ... 0.00 freq. 3098.65 E(vib) ... 0.00 freq. 3101.25 E(vib) ... 0.00 freq. 3101.31 E(vib) ... 0.00 freq. 3102.01 E(vib) ... 0.00 freq. 3102.04 E(vib) ... 0.00 freq. 3102.88 E(vib) ... 0.00 freq. 3102.95 E(vib) ... 0.00 freq. 3104.90 E(vib) ... 0.00 freq. 3104.92 E(vib) ... 0.00 freq. 3111.48 E(vib) ... 0.00 freq. 3111.53 E(vib) ... 0.00 freq. 3116.95 E(vib) ... 0.00 freq. 3117.00 E(vib) ... 0.00 freq. 3119.14 E(vib) ... 0.00 freq. 3119.25 E(vib) ... 0.00 freq. 3136.25 E(vib) ... 0.00 freq. 3136.29 E(vib) ... 0.00 freq. 3138.07 E(vib) ... 0.00 freq. 3138.13 E(vib) ... 0.00 freq. 3145.88 E(vib) ... 0.00 freq. 3145.93 E(vib) ... 0.00 freq. 3148.12 E(vib) ... 0.00 freq. 3148.17 E(vib) ... 0.00 freq. 3169.65 E(vib) ... 0.00 freq. 3169.67 E(vib) ... 0.00 freq. 3177.24 E(vib) ... 0.00 freq. 3177.29 E(vib) ... 0.00 freq. 3206.47 E(vib) ... 0.00 freq. 3206.57 E(vib) ... 0.00 freq. 3225.72 E(vib) ... 0.00 freq. 3226.97 E(vib) ... 0.00 freq. 3235.93 E(vib) ... 0.00 freq. 3239.51 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 ... -5257.80819887 Eh Zero point energy ... 1.29414913 Eh 812.09 kcal/mol Thermal vibrational correction ... 0.07722105 Eh 48.46 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -5256.43399614 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.08005360 Eh 50.23 kcal/mol Non-thermal (ZPE) correction 1.29414913 Eh 812.09 kcal/mol ----------------------------------------------------------------------- Total correction 1.37420272 Eh 862.32 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -5256.43399614 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -5256.43305193 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: 0.001528 0.000811 0.000658 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 ... 0.13921979 Eh 87.36 kcal/mol Rotational entropy ... 0.01939025 Eh 12.17 kcal/mol Translational entropy ... 0.02216751 Eh 13.91 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.18077756 Eh 113.44 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)= 0.01939025 Eh 12.17 kcal/mol| | sn= 2 | S(rot)= 0.01873579 Eh 11.76 kcal/mol| | sn= 3 | S(rot)= 0.01835296 Eh 11.52 kcal/mol| | sn= 4 | S(rot)= 0.01808134 Eh 11.35 kcal/mol| | sn= 5 | S(rot)= 0.01787065 Eh 11.21 kcal/mol| | sn= 6 | S(rot)= 0.01769850 Eh 11.11 kcal/mol| | sn= 7 | S(rot)= 0.01755296 Eh 11.01 kcal/mol| | sn= 8 | S(rot)= 0.01742688 Eh 10.94 kcal/mol| | sn= 9 | S(rot)= 0.01731567 Eh 10.87 kcal/mol| | sn=10 | S(rot)= 0.01721619 Eh 10.80 kcal/mol| | sn=11 | S(rot)= 0.01712620 Eh 10.75 kcal/mol| | sn=12 | S(rot)= 0.01704405 Eh 10.70 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01224250 Eh 7.68 kcal/mol| | Cinfv | S(rot)= 0.01289696 Eh 8.09 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -5256.43305193 Eh Total entropy correction ... -0.18077756 Eh -113.44 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -5256.61382949 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 1.19436938 Eh 749.48 kcal/mol -------------------------------- 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 BAFHUQ-raman.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. 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 3. 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 4. 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 5. 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 6. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 7. 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 ... 66601.843 sec (=1110.031 min) Startup calculation ... 40.303 sec (= 0.672 min) 0.1 % SCF iterations ... 479.819 sec (= 7.997 min) 0.7 % SCF Response ... 125.943 sec (= 2.099 min) 0.2 % Property calculations ... 12.726 sec (= 0.212 min) 0.0 % SCF Gradient evaluation ... 65.543 sec (= 1.092 min) 0.1 % Numerical frequency calculation ... 65877.510 sec (=1097.958 min) 98.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 18 hours 25 minutes 26 seconds 519 msec ORCA terminated with exit code 0.