Job execution start: Sat 28 Feb 09:06:17 GMT 2026 PBS Job ID is: 1815331.pbs-7 with array index -1 PBS Job name is: N3NiS5 The output file name is: /rds/general/user/rzepa/home/orca/N3NiS5.out Original temporary directory is: /var/tmp/pbs.1815331.pbs-7 Temporary directory is: /dev/shm/1815331-N3NiS5 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1815331-N3NiS5-jfmN ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 70G 793G 9% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.2P 92% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 87M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 87M 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 70G 793G 9% /var /dev/sda2 1014M 246M 769M 25% /boot /dev/sda4 10G 150M 9.9G 2% /tmp /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.2P 92% /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) 4125342 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 134217728 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) 4125342 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/orca/-1.14201500 File not found: /rds/general/user/rzepa/home/orca/-1.14201500 Checking file: /rds/general/user/rzepa/home/orca/-1.76238200 File not found: /rds/general/user/rzepa/home/orca/-1.76238200 Checking file: /rds/general/user/rzepa/home/orca/-0.14323100 File not found: /rds/general/user/rzepa/home/orca/-0.14323100 Checking file: /rds/general/user/rzepa/home/orca/-2.94899100 File not found: /rds/general/user/rzepa/home/orca/-2.94899100 Checking file: /rds/general/user/rzepa/home/orca/-1.32582800 File not found: /rds/general/user/rzepa/home/orca/-1.32582800 Checking file: /rds/general/user/rzepa/home/orca/0.68919400 File not found: /rds/general/user/rzepa/home/orca/0.68919400 Checking file: /rds/general/user/rzepa/home/orca/-2.66514300 File not found: /rds/general/user/rzepa/home/orca/-2.66514300 Checking file: /rds/general/user/rzepa/home/orca/1.73878000 File not found: 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/rds/general/user/rzepa/home/orca/-0.60925700 Checking file: /rds/general/user/rzepa/home/orca/-2.68649200 File not found: /rds/general/user/rzepa/home/orca/-2.68649200 Checking file: /rds/general/user/rzepa/home/orca/3.56963200 File not found: /rds/general/user/rzepa/home/orca/3.56963200 Checking file: /rds/general/user/rzepa/home/orca/0.94560100 File not found: /rds/general/user/rzepa/home/orca/0.94560100 Checking file: /rds/general/user/rzepa/home/orca/-0.82022300 File not found: /rds/general/user/rzepa/home/orca/-0.82022300 Checking file: /rds/general/user/rzepa/home/orca/2.89605700 File not found: /rds/general/user/rzepa/home/orca/2.89605700 Checking file: /rds/general/user/rzepa/home/orca/1.87284800 File not found: /rds/general/user/rzepa/home/orca/1.87284800 Checking file: /rds/general/user/rzepa/home/orca/-2.15660000 File not found: /rds/general/user/rzepa/home/orca/-2.15660000 Checking file: /rds/general/user/rzepa/home/orca/-3.87884700 File not found: /rds/general/user/rzepa/home/orca/-3.87884700 Checking file: /rds/general/user/rzepa/home/orca/-0.09658300 File not found: /rds/general/user/rzepa/home/orca/-0.09658300 Checking file: /rds/general/user/rzepa/home/orca/-0.59497700 File not found: /rds/general/user/rzepa/home/orca/-0.59497700 Checking file: /rds/general/user/rzepa/home/orca/0.23107400 File not found: /rds/general/user/rzepa/home/orca/0.23107400 Checking file: /rds/general/user/rzepa/home/orca/-0.03997600 File not found: /rds/general/user/rzepa/home/orca/-0.03997600 Checking file: /rds/general/user/rzepa/home/orca/-0.19593400 File not found: /rds/general/user/rzepa/home/orca/-0.19593400 Input file: N3NiS5.inp ! LibXC(MN15L) def2-TZVPP EDA veryslowconv %maxcore 4000 %pal nprocs 16 end %eda frag1 "LibXC(MN15L) def2-TZVPP" frag2 "LibXC(MN15L) def2-TZVPP" frag1_c 0 frag1_m 3 frag1_sf true frag2_c 0 frag2_m 3 end * xyz 0 1 S -1.14201500 -1.76238200 -0.14323100 S -2.94899100 -1.32582800 0.68919400 S -2.66514300 1.73878000 -0.37662500 S -1.21093400 1.20798800 0.87521200 N 1.55318500 1.56223200 -0.51437800 N 1.73479400 -0.29620200 1.66047400 N 1.70716500 -1.17208600 -1.14358000 C 0.88460000 2.70982600 -1.17875500 C 2.08665000 1.99620700 0.80759900 C 2.68203500 0.82662800 1.61081800 C 1.00706100 -0.36108800 2.92570900 C 2.27957400 -1.59913500 1.27773900 C 2.76741200 -1.61691900 -0.17246200 C 1.25715200 -2.35440400 -1.91635100 C 2.23838800 -0.18045100 -2.11946300 C 2.65628000 1.09619500 -1.41079500 H 1.62260300 3.50892100 -1.38583900 H 0.44450100 2.36289300 -2.12764000 H 0.08827200 3.10196300 -0.53606600 H 1.23614500 2.43001200 1.36124100 H 2.84608100 2.79255200 0.66665500 H 3.64095400 0.49584300 1.18184200 H 2.92058500 1.19268400 2.62786300 H 1.65070700 -0.70168300 3.76596100 H 0.61263900 0.63964700 3.16839600 H 0.15180900 -1.05095200 2.81604000 H 1.45785000 -2.33159200 1.38866500 H 3.11562800 -1.92722200 1.93716100 H 3.66007300 -0.98757600 -0.29661700 H 3.08309800 -2.64298000 -0.42647900 H 0.91025800 -3.13525300 -1.22352600 H 0.42893900 -2.06684300 -2.57949900 H 2.09917500 -2.75131700 -2.51441900 H 1.41857900 0.03066300 -2.82929300 H 3.09029100 -0.60925700 -2.68649200 H 3.56963200 0.94560100 -0.82022300 H 2.89605700 1.87284800 -2.15660000 S -3.87884700 -0.09658300 -0.59497700 Ni 0.23107400 -0.03997600 -0.19593400 * %Frag Definition 1 {0:3} end 2 {4:38} end end end 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: Sat Feb 28 09:06:28 2026 * Host name: cx3-1-14 * Process ID: 2067300 * Working dir.: /var/tmp/pbs.1815331.pbs-7 *********************************** Using LibXC functional ID 260 : Minnesota MN15-L exchange functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 261 : Minnesota MN15-L correlation functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 260 : Minnesota MN15-L exchange functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 261 : Minnesota MN15-L correlation functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) NOTE: MaxCore=4000 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 LibXC by S. Lehtola, C. Steigemann, M. J. T. Oliveira & M. A. L. Marques Please cite in your paper: Lehtola, S.; Steigemann, C.; Oliveira, M.J.T.; Marques, M. A. L. Software X, 7, (2018), 1. Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVPP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: At least one of the fragments or the adduct is open shell. The type of calculation will be change to UHF. WARNING: SpinFlip will change the spin of all the unpaired electrons in fragment 1. ================================================================================ INPUT FILE ================================================================================ NAME = N3NiS5.inp | 1> ! LibXC(MN15L) def2-TZVPP EDA veryslowconv | 2> | 3> %maxcore 4000 | 4> %pal nprocs 16 end | 5> | 6> %eda | 7> frag1 "LibXC(MN15L) def2-TZVPP" | 8> frag2 "LibXC(MN15L) def2-TZVPP" | 9> frag1_c 0 | 10> frag1_m 3 | 11> frag1_sf true | 12> frag2_c 0 | 13> frag2_m 3 | 14> end | 15> | 16> * xyz 0 1 | 17> S -1.14201500 -1.76238200 -0.14323100 | 18> S -2.94899100 -1.32582800 0.68919400 | 19> S -2.66514300 1.73878000 -0.37662500 | 20> S -1.21093400 1.20798800 0.87521200 | 21> N 1.55318500 1.56223200 -0.51437800 | 22> N 1.73479400 -0.29620200 1.66047400 | 23> N 1.70716500 -1.17208600 -1.14358000 | 24> C 0.88460000 2.70982600 -1.17875500 | 25> C 2.08665000 1.99620700 0.80759900 | 26> C 2.68203500 0.82662800 1.61081800 | 27> C 1.00706100 -0.36108800 2.92570900 | 28> C 2.27957400 -1.59913500 1.27773900 | 29> C 2.76741200 -1.61691900 -0.17246200 | 30> C 1.25715200 -2.35440400 -1.91635100 | 31> C 2.23838800 -0.18045100 -2.11946300 | 32> C 2.65628000 1.09619500 -1.41079500 | 33> H 1.62260300 3.50892100 -1.38583900 | 34> H 0.44450100 2.36289300 -2.12764000 | 35> H 0.08827200 3.10196300 -0.53606600 | 36> H 1.23614500 2.43001200 1.36124100 | 37> H 2.84608100 2.79255200 0.66665500 | 38> H 3.64095400 0.49584300 1.18184200 | 39> H 2.92058500 1.19268400 2.62786300 | 40> H 1.65070700 -0.70168300 3.76596100 | 41> H 0.61263900 0.63964700 3.16839600 | 42> H 0.15180900 -1.05095200 2.81604000 | 43> H 1.45785000 -2.33159200 1.38866500 | 44> H 3.11562800 -1.92722200 1.93716100 | 45> H 3.66007300 -0.98757600 -0.29661700 | 46> H 3.08309800 -2.64298000 -0.42647900 | 47> H 0.91025800 -3.13525300 -1.22352600 | 48> H 0.42893900 -2.06684300 -2.57949900 | 49> H 2.09917500 -2.75131700 -2.51441900 | 50> H 1.41857900 0.03066300 -2.82929300 | 51> H 3.09029100 -0.60925700 -2.68649200 | 52> H 3.56963200 0.94560100 -0.82022300 | 53> H 2.89605700 1.87284800 -2.15660000 | 54> S -3.87884700 -0.09658300 -0.59497700 | 55> Ni 0.23107400 -0.03997600 -0.19593400 | 56> * | 57> | 58> %Frag | 59> Definition | 60> 1 {0:3} end | 61> 2 {4:38} end | 62> end | 63> end | 64> | 65> | 66> ****END OF INPUT**** ================================================================================ --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- S -1.142015 -1.762382 -0.143231 S -2.948991 -1.325828 0.689194 S -2.665143 1.738780 -0.376625 S -1.210934 1.207988 0.875212 N 1.553185 1.562232 -0.514378 N 1.734794 -0.296202 1.660474 N 1.707165 -1.172086 -1.143580 C 0.884600 2.709826 -1.178755 C 2.086650 1.996207 0.807599 C 2.682035 0.826628 1.610818 C 1.007061 -0.361088 2.925709 C 2.279574 -1.599135 1.277739 C 2.767412 -1.616919 -0.172462 C 1.257152 -2.354404 -1.916351 C 2.238388 -0.180451 -2.119463 C 2.656280 1.096195 -1.410795 H 1.622603 3.508921 -1.385839 H 0.444501 2.362893 -2.127640 H 0.088272 3.101963 -0.536066 H 1.236145 2.430012 1.361241 H 2.846081 2.792552 0.666655 H 3.640954 0.495843 1.181842 H 2.920585 1.192684 2.627863 H 1.650707 -0.701683 3.765961 H 0.612639 0.639647 3.168396 H 0.151809 -1.050952 2.816040 H 1.457850 -2.331592 1.388665 H 3.115628 -1.927222 1.937161 H 3.660073 -0.987576 -0.296617 H 3.083098 -2.642980 -0.426479 H 0.910258 -3.135253 -1.223526 H 0.428939 -2.066843 -2.579499 H 2.099175 -2.751317 -2.514419 H 1.418579 0.030663 -2.829293 H 3.090291 -0.609257 -2.686492 H 3.569632 0.945601 -0.820223 H 2.896057 1.872848 -2.156600 S -3.878847 -0.096583 -0.594977 Ni 0.231074 -0.039976 -0.195934 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 S 16.0000 1 32.060 -2.158096 -3.330419 -0.270667 1 S 16.0000 1 32.060 -5.572785 -2.505452 1.302388 2 S 16.0000 1 32.060 -5.036390 3.285818 -0.711718 3 S 16.0000 1 32.060 -2.288334 2.282766 1.653911 4 N 7.0000 2 14.007 2.935094 2.952191 -0.972034 5 N 7.0000 2 14.007 3.278286 -0.559741 3.137841 6 N 7.0000 2 14.007 3.226074 -2.214922 -2.161053 7 C 6.0000 2 12.011 1.671652 5.120829 -2.227524 8 C 6.0000 2 12.011 3.943197 3.772285 1.526141 9 C 6.0000 2 12.011 5.068312 1.562101 3.044005 10 C 6.0000 2 12.011 1.903069 -0.682357 5.528789 11 C 6.0000 2 12.011 4.307771 -3.021927 2.414577 12 C 6.0000 2 12.011 5.229651 -3.055534 -0.325906 13 C 6.0000 2 12.011 2.375673 -4.449179 -3.621379 14 C 6.0000 2 12.011 4.229940 -0.341003 -4.005205 15 C 6.0000 2 12.011 5.019642 2.071508 -2.666016 16 H 1.0000 2 1.008 3.066275 6.630900 -2.618856 17 H 1.0000 2 1.008 0.839985 4.465221 -4.020657 18 H 1.0000 2 1.008 0.166810 5.861861 -1.013018 19 H 1.0000 2 1.008 2.335976 4.592057 2.572373 20 H 1.0000 2 1.008 5.378314 5.277158 1.259795 21 H 1.0000 2 1.008 6.880406 0.937007 2.233358 22 H 1.0000 2 1.008 5.519106 2.253846 4.965941 23 H 1.0000 2 1.008 3.119384 -1.325989 7.116635 24 H 1.0000 2 1.008 1.157720 1.208758 5.987401 25 H 1.0000 2 1.008 0.286877 -1.986011 5.321544 26 H 1.0000 2 1.008 2.754937 -4.406070 2.624197 27 H 1.0000 2 1.008 5.887684 -3.641922 3.660704 28 H 1.0000 2 1.008 6.916536 -1.866248 -0.560525 29 H 1.0000 2 1.008 5.826211 -4.994508 -0.805929 30 H 1.0000 2 1.008 1.720138 -5.924770 -2.312129 31 H 1.0000 2 1.008 0.810577 -3.905767 -4.874547 32 H 1.0000 2 1.008 3.966866 -5.199236 -4.751563 33 H 1.0000 2 1.008 2.680726 0.057945 -5.346589 34 H 1.0000 2 1.008 5.839804 -1.151329 -5.076734 35 H 1.0000 2 1.008 6.745627 1.786927 -1.549997 36 H 1.0000 2 1.008 5.472755 3.539170 -4.075383 37 S 16.0000 2 32.060 -7.329959 -0.182515 -1.124344 38 Ni 28.0000 2 58.700 0.436667 -0.075544 -0.370262 ---------------------------------------------- CARTESIAN COORDINATES OF FRAGMENTS (ANGSTROEM) ---------------------------------------------- FRAGMENT 1 S -1.142015 -1.762382 -0.143231 S -2.948991 -1.325828 0.689194 S -2.665143 1.738780 -0.376625 S -1.210934 1.207988 0.875212 FRAGMENT 2 N 1.553185 1.562232 -0.514378 N 1.734794 -0.296202 1.660474 N 1.707165 -1.172086 -1.143580 C 0.884600 2.709826 -1.178755 C 2.086650 1.996207 0.807599 C 2.682035 0.826628 1.610818 C 1.007061 -0.361088 2.925709 C 2.279574 -1.599135 1.277739 C 2.767412 -1.616919 -0.172462 C 1.257152 -2.354404 -1.916351 C 2.238388 -0.180451 -2.119463 C 2.656280 1.096195 -1.410795 H 1.622603 3.508921 -1.385839 H 0.444501 2.362893 -2.127640 H 0.088272 3.101963 -0.536066 H 1.236145 2.430012 1.361241 H 2.846081 2.792552 0.666655 H 3.640954 0.495843 1.181842 H 2.920585 1.192684 2.627863 H 1.650707 -0.701683 3.765961 H 0.612639 0.639647 3.168396 H 0.151809 -1.050952 2.816040 H 1.457850 -2.331592 1.388665 H 3.115628 -1.927222 1.937161 H 3.660073 -0.987576 -0.296617 H 3.083098 -2.642980 -0.426479 H 0.910258 -3.135253 -1.223526 H 0.428939 -2.066843 -2.579499 H 2.099175 -2.751317 -2.514419 H 1.418579 0.030663 -2.829293 H 3.090291 -0.609257 -2.686492 H 3.569632 0.945601 -0.820223 H 2.896057 1.872848 -2.156600 S -3.878847 -0.096583 -0.594977 Ni 0.231074 -0.039976 -0.195934 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 2.036829163213 0.00000000 0.00000000 S 2 1 0 3.257048053304 89.46232770 0.00000000 S 3 2 1 1.990869116118 66.86086754 299.43369607 N 4 3 2 3.113969014906 109.72172566 122.33808662 N 5 4 3 2.866485650259 69.13979951 201.86395326 N 5 4 3 2.809999986179 92.17007443 261.07817525 C 5 4 3 1.485050399545 83.56469628 33.68401325 C 5 4 3 1.490148447430 87.42205726 143.59369193 C 6 5 4 1.469856605019 61.31029736 232.14217029 C 6 5 4 1.461035631841 130.86459105 328.20600765 C 6 5 4 1.463183423606 113.73152592 124.88334054 C 7 5 4 1.505015039401 100.47039749 252.41459818 C 7 5 4 1.482417812809 151.18377491 70.50433020 C 7 5 4 1.489256686620 61.20668726 143.39726966 C 5 4 3 1.495851764809 152.44460820 277.15906300 H 8 5 4 1.107287239198 109.95516076 148.38552951 H 8 5 4 1.102012876293 108.76747733 268.17330226 H 8 5 4 1.095882685817 109.95585772 27.59783962 H 9 5 4 1.103659819516 106.47643517 332.59098123 H 9 5 4 1.109398942636 109.96245141 215.82271884 H 10 6 5 1.101346799769 110.17122858 261.62701869 H 10 6 5 1.106925304463 111.12861701 144.89400500 H 11 6 5 1.111894127534 112.31451295 216.80036044 H 11 6 5 1.102694986965 109.17465485 337.29750798 H 11 6 5 1.104262474035 109.11796750 95.32605291 H 12 6 5 1.106358064327 106.66481527 246.98876104 H 12 6 5 1.114210368184 112.75397802 129.04788092 H 13 7 5 1.099240982039 109.26789380 306.12683314 H 13 7 5 1.103169734268 109.14290963 190.74051680 H 14 7 5 1.100030494424 109.48446223 238.09284376 H 14 7 5 1.099269471965 109.54535310 357.75337834 H 14 7 5 1.106448369659 109.68574266 118.51476161 H 15 7 5 1.104769001365 106.47354587 266.32663532 H 15 7 5 1.109565317539 110.57379681 148.80199163 H 16 5 4 1.098028103431 109.50089188 244.63703191 H 16 5 4 1.103135526653 110.24862612 128.11469459 S 2 1 3 2.006183094337 106.31473040 38.77043032 Ni 7 5 4 2.087714212649 48.08328421 1.89956918 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 3.849049300058 0.00000000 0.00000000 S 2 1 0 6.154928825765 89.46232770 0.00000000 S 3 2 1 3.762197397946 66.86086754 299.43369607 N 4 3 2 5.884548627690 109.72172566 122.33808662 N 5 4 3 5.416872845805 69.13979951 201.86395326 N 5 4 3 5.310130410201 92.17007443 261.07817525 C 5 4 3 2.806338550211 83.56469628 33.68401325 C 5 4 3 2.815972464531 87.42205726 143.59369193 C 6 5 4 2.777626439621 61.31029736 232.14217029 C 6 5 4 2.760957216081 130.86459105 328.20600765 C 6 5 4 2.765015954308 113.73152592 124.88334054 C 7 5 4 2.844066251900 100.47039749 252.41459818 C 7 5 4 2.801363682256 151.18377491 70.50433020 C 7 5 4 2.814287280823 61.20668726 143.39726966 C 5 4 3 2.826750172432 152.44460820 277.15906300 H 8 5 4 2.092469633669 109.95516076 148.38552951 H 8 5 4 2.082502532248 108.76747733 268.17330226 H 8 5 4 2.070918151101 109.95585772 27.59783962 H 9 5 4 2.085614803898 106.47643517 332.59098123 H 9 5 4 2.096460174844 109.96245141 215.82271884 H 10 6 5 2.081243830035 110.17122858 261.62701869 H 10 6 5 2.091785676143 111.12861701 144.89400500 H 11 6 5 2.101175390955 112.31451295 216.80036044 H 11 6 5 2.083791534612 109.17465485 337.29750798 H 11 6 5 2.086753655892 109.11796750 95.32605291 H 12 6 5 2.090713747633 106.66481527 246.98876104 H 12 6 5 2.105552451444 112.75397802 129.04788092 H 13 7 5 2.077264411237 109.26789380 306.12683314 H 13 7 5 2.084688676998 109.14290963 190.74051680 H 14 7 5 2.078756373423 109.48446223 238.09284376 H 14 7 5 2.077318249394 109.54535310 357.75337834 H 14 7 5 2.090884399980 109.68574266 118.51476161 H 15 7 5 2.087710853826 106.47354587 266.32663532 H 15 7 5 2.096774577847 110.57379681 148.80199163 H 16 5 4 2.074972402833 109.50089188 244.63703191 H 16 5 4 2.084624033972 110.24862612 128.11469459 S 2 1 3 3.791136622799 106.31473040 38.77043032 Ni 7 5 4 3.945208107802 48.08328421 1.89956918 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type S : 14s9p3d1f contracted to 5s5p3d1f pattern {73211/51111/111/1} Group 2 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} Group 5 Type Ni : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Atom 0S basis set group => 1 Atom 1S basis set group => 1 Atom 2S basis set group => 1 Atom 3S basis set group => 1 Atom 4N basis set group => 2 Atom 5N basis set group => 2 Atom 6N basis set group => 2 Atom 7C basis set group => 3 Atom 8C basis set group => 3 Atom 9C basis set group => 3 Atom 10C basis set group => 3 Atom 11C basis set group => 3 Atom 12C basis set group => 3 Atom 13C basis set group => 3 Atom 14C basis set group => 3 Atom 15C basis set group => 3 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 Atom 24H basis set group => 4 Atom 25H basis set group => 4 Atom 26H basis set group => 4 Atom 27H basis set group => 4 Atom 28H basis set group => 4 Atom 29H basis set group => 4 Atom 30H basis set group => 4 Atom 31H basis set group => 4 Atom 32H basis set group => 4 Atom 33H basis set group => 4 Atom 34H basis set group => 4 Atom 35H basis set group => 4 Atom 36H basis set group => 4 Atom 37S basis set group => 1 Atom 38Ni basis set group => 5 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 5 groups of distinct atoms Group 1 Type S : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 2 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 5 Type Ni : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Atom 0S basis set group => 1 Atom 1S basis set group => 1 Atom 2S basis set group => 1 Atom 3S basis set group => 1 Atom 4N basis set group => 2 Atom 5N basis set group => 2 Atom 6N basis set group => 2 Atom 7C basis set group => 3 Atom 8C basis set group => 3 Atom 9C basis set group => 3 Atom 10C basis set group => 3 Atom 11C basis set group => 3 Atom 12C basis set group => 3 Atom 13C basis set group => 3 Atom 14C basis set group => 3 Atom 15C basis set group => 3 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 Atom 24H basis set group => 4 Atom 25H basis set group => 4 Atom 26H basis set group => 4 Atom 27H basis set group => 4 Atom 28H basis set group => 4 Atom 29H basis set group => 4 Atom 30H basis set group => 4 Atom 31H basis set group => 4 Atom 32H basis set group => 4 Atom 33H basis set group => 4 Atom 34H basis set group => 4 Atom 35H basis set group => 4 Atom 36H basis set group => 4 Atom 37S basis set group => 1 Atom 38Ni basis set group => 5 ************************************************************ * Program running with 16 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 ... 39 Number of basis functions ... 940 Number of shells ... 346 Maximum angular momentum ... 4 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 ... 1.000e-10 Tcut ... 1.000e-11 Tpresel ... 1.000e-11 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 ... 1163 # of shells in Aux-J ... 393 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 = 346 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-11 Total number of shell pairs ... 60031 Shell pairs after pre-screening ... 44548 Total number of primitive shell pairs ... 170214 Primitive shell pairs kept ... 85153 la=0 lb=0: 9044 shell pairs la=1 lb=0: 12533 shell pairs la=1 lb=1: 4465 shell pairs la=2 lb=0: 7041 shell pairs la=2 lb=1: 4977 shell pairs la=2 lb=2: 1433 shell pairs la=3 lb=0: 2187 shell pairs la=3 lb=1: 1573 shell pairs la=3 lb=2: 884 shell pairs la=3 lb=3: 158 shell pairs la=4 lb=0: 104 shell pairs la=4 lb=1: 81 shell pairs la=4 lb=2: 48 shell pairs la=4 lb=3: 19 shell pairs la=4 lb=4: 1 shell pairs Checking whether 4 symmetric matrices of dimension 940 fit in memory :Max Core in MB = 4000.00 MB in use = 56.75 MB left = 3943.25 MB needed = 13.50 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3070.035856679572 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.931e-05 Time for diagonalization ... 0.173 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.102 sec Total time needed ... 0.350 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 183712 Total number of batches ... 2892 Average number of points per batch ... 63 Average number of grid points per atom ... 4711 Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 98.6 MB ************************************************************ * Program running with 16 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 .... Minnesota MN15-L exchange functional Functional family .... MGGA Functional refs [ 0] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016), doi: 10.1021/acs.jctc.5b01082 Functional external parameters .... 40 Parameter 0 _CC000 = 6.708642e-01 : CC000 Parameter 1 _CC001 = -8.220039e-01 : CC001 Parameter 2 _CC002 = -1.022407e+00 : CC002 Parameter 3 _CC003 = 1.689461e+00 : CC003 Parameter 4 _CC004 = -5.620320e-03 : CC004 Parameter 5 _CC005 = -1.102938e-01 : CC005 Parameter 6 _CC010 = 9.722452e-01 : CC010 Parameter 7 _CC011 = -6.697642e+00 : CC011 Parameter 8 _CC012 = -4.322814e+00 : CC012 Parameter 9 _CC013 = -6.786641e+00 : CC013 Parameter 10 _CC014 = -5.687461e+00 : CC014 Parameter 11 _CC020 = 9.419644e+00 : CC020 Parameter 12 _CC021 = 1.183939e+01 : CC021 Parameter 13 _CC022 = 5.086951e+00 : CC022 Parameter 14 _CC023 = 4.302370e+00 : CC023 Parameter 15 _CC030 = -8.073441e+00 : CC030 Parameter 16 _CC031 = 2.429989e+00 : CC031 Parameter 17 _CC032 = 1.109486e+01 : CC032 Parameter 18 _CC100 = 1.247334e+00 : CC100 Parameter 19 _CC101 = 3.700485e+00 : CC101 Parameter 20 _CC102 = 8.677916e-01 : CC102 Parameter 21 _CC103 = -5.911905e-01 : CC103 Parameter 22 _CC104 = -2.953054e-01 : CC104 Parameter 23 _CC110 = -5.825759e+00 : CC110 Parameter 24 _CC111 = 2.537532e+00 : CC111 Parameter 25 _CC112 = 3.143391e+00 : CC112 Parameter 26 _CC113 = 2.939126e+00 : CC113 Parameter 27 _CC120 = 5.993421e-01 : CC120 Parameter 28 _CC121 = 2.241703e+00 : CC121 Parameter 29 _CC122 = 2.035714e+00 : CC122 Parameter 30 _CC200 = -1.525344e+00 : CC200 Parameter 31 _CC201 = -2.325876e+00 : CC201 Parameter 32 _CC202 = 1.141941e+00 : CC202 Parameter 33 _CC203 = -1.563165e+00 : CC203 Parameter 34 _CC210 = 7.882033e+00 : CC210 Parameter 35 _CC211 = 1.193401e+01 : CC211 Parameter 36 _CC212 = 9.852928e+00 : CC212 Parameter 37 _CC300 = 5.840302e-01 : CC300 Parameter 38 _CC301 = -7.209411e-01 : CC301 Parameter 39 _CC302 = -2.836037e+00 : CC302 Functional kind .... Correlation Functional name .... Minnesota MN15-L correlation functional Functional family .... MGGA Functional refs [ 0] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016), doi: 10.1021/acs.jctc.5b01082 Functional external parameters .... 24 Parameter 0 _a0 = 9.520581e-01 : a0 Parameter 1 _a1 = -7.569544e-01 : a1 Parameter 2 _a2 = 5.677396e+00 : a2 Parameter 3 _a3 = -5.017105e+00 : a3 Parameter 4 _a4 = -5.106541e+00 : a4 Parameter 5 _a5 = -4.812053e+00 : a5 Parameter 6 _a6 = 3.397640e+00 : a6 Parameter 7 _a7 = 1.980042e+00 : a7 Parameter 8 _a8 = 1.012310e+01 : a8 Parameter 9 _a9 = 0.000000e+00 : a9 Parameter 10 _a10 = 0.000000e+00 : a10 Parameter 11 _a11 = 0.000000e+00 : a11 Parameter 12 _b0 = 8.195049e-01 : b0 Parameter 13 _b1 = -7.689359e+00 : b1 Parameter 14 _b2 = -7.053266e-01 : b2 Parameter 15 _b3 = -6.000964e-01 : b3 Parameter 16 _b4 = 1.103333e+01 : b4 Parameter 17 _b5 = 5.861969e+00 : b5 Parameter 18 _b6 = 8.913865e+00 : b6 Parameter 19 _b7 = 5.745299e+00 : b7 Parameter 20 _b8 = 4.254881e+00 : b8 Parameter 21 _b9 = 0.000000e+00 : b9 Parameter 22 _b10 = 0.000000e+00 : b10 Parameter 23 _b11 = 0.000000e+00 : b11 Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1163 General Settings: Integral files IntName .... N3NiS5 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 204 Basis Dimension Dim .... 940 Nuclear Repulsion ENuc .... 3070.0358566796 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 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) .... 5.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.001000 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0000 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.9200 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.0030 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 ------------------------------ 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 ... Job execution start: Sat 28 Feb 09:09:13 GMT 2026 PBS Job ID is: 1815333.pbs-7 with array index -1 PBS Job name is: N3NiS5 The output file name is: /rds/general/user/rzepa/home/orca/N3NiS5.out Original temporary directory is: /var/tmp/pbs.1815333.pbs-7 Temporary directory is: /dev/shm/1815333-N3NiS5 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1815333-N3NiS5-dUCX ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 71G 793G 9% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.2P 92% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 87M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 87M 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 71G 793G 9% /var /dev/sda2 1014M 246M 769M 25% /boot /dev/sda4 10G 150M 9.9G 2% /tmp /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.2P 92% /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) 4125342 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 134217728 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) 4125342 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/orca/-1.14201500 File not found: /rds/general/user/rzepa/home/orca/-1.14201500 Checking file: /rds/general/user/rzepa/home/orca/-1.76238200 File not found: /rds/general/user/rzepa/home/orca/-1.76238200 Checking file: /rds/general/user/rzepa/home/orca/-0.14323100 File not found: /rds/general/user/rzepa/home/orca/-0.14323100 Checking file: /rds/general/user/rzepa/home/orca/-2.94899100 File not found: /rds/general/user/rzepa/home/orca/-2.94899100 Checking file: /rds/general/user/rzepa/home/orca/-1.32582800 File not found: /rds/general/user/rzepa/home/orca/-1.32582800 Checking file: /rds/general/user/rzepa/home/orca/0.68919400 File not found: /rds/general/user/rzepa/home/orca/0.68919400 Checking file: /rds/general/user/rzepa/home/orca/-2.66514300 File not found: /rds/general/user/rzepa/home/orca/-2.66514300 Checking file: /rds/general/user/rzepa/home/orca/1.73878000 File not found: 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/rds/general/user/rzepa/home/orca/0.03066300 Checking file: /rds/general/user/rzepa/home/orca/-2.82929300 File not found: /rds/general/user/rzepa/home/orca/-2.82929300 Checking file: /rds/general/user/rzepa/home/orca/3.09029100 File not found: /rds/general/user/rzepa/home/orca/3.09029100 Checking file: /rds/general/user/rzepa/home/orca/-0.60925700 File not found: /rds/general/user/rzepa/home/orca/-0.60925700 Checking file: /rds/general/user/rzepa/home/orca/-2.68649200 File not found: /rds/general/user/rzepa/home/orca/-2.68649200 Checking file: /rds/general/user/rzepa/home/orca/3.56963200 File not found: /rds/general/user/rzepa/home/orca/3.56963200 Checking file: /rds/general/user/rzepa/home/orca/0.94560100 File not found: /rds/general/user/rzepa/home/orca/0.94560100 Checking file: /rds/general/user/rzepa/home/orca/-0.82022300 File not found: /rds/general/user/rzepa/home/orca/-0.82022300 Checking file: /rds/general/user/rzepa/home/orca/2.89605700 File not found: /rds/general/user/rzepa/home/orca/2.89605700 Checking file: /rds/general/user/rzepa/home/orca/1.87284800 File not found: /rds/general/user/rzepa/home/orca/1.87284800 Checking file: /rds/general/user/rzepa/home/orca/-2.15660000 File not found: /rds/general/user/rzepa/home/orca/-2.15660000 Checking file: /rds/general/user/rzepa/home/orca/0.23107400 File not found: /rds/general/user/rzepa/home/orca/0.23107400 Checking file: /rds/general/user/rzepa/home/orca/-0.03997600 File not found: /rds/general/user/rzepa/home/orca/-0.03997600 Checking file: /rds/general/user/rzepa/home/orca/-0.19593400 File not found: /rds/general/user/rzepa/home/orca/-0.19593400 Input file: N3NiS5.inp ! LibXC(MN15L) def2-TZVPP EDA veryslowconv %maxcore 4000 %pal nprocs 16 end %eda frag1 "LibXC(MN15L) def2-TZVPP" frag2 "LibXC(MN15L) def2-TZVPP" frag1_c 0 frag1_m 3 frag1_sf true frag2_c 0 frag2_m 3 end * xyz 0 1 S -1.14201500 -1.76238200 -0.14323100 S -2.94899100 -1.32582800 0.68919400 S -2.66514300 1.73878000 -0.37662500 S -1.21093400 1.20798800 0.87521200 S -3.87884700 -0.09658300 -0.59497700 N 1.55318500 1.56223200 -0.51437800 N 1.73479400 -0.29620200 1.66047400 N 1.70716500 -1.17208600 -1.14358000 C 0.88460000 2.70982600 -1.17875500 C 2.08665000 1.99620700 0.80759900 C 2.68203500 0.82662800 1.61081800 C 1.00706100 -0.36108800 2.92570900 C 2.27957400 -1.59913500 1.27773900 C 2.76741200 -1.61691900 -0.17246200 C 1.25715200 -2.35440400 -1.91635100 C 2.23838800 -0.18045100 -2.11946300 C 2.65628000 1.09619500 -1.41079500 H 1.62260300 3.50892100 -1.38583900 H 0.44450100 2.36289300 -2.12764000 H 0.08827200 3.10196300 -0.53606600 H 1.23614500 2.43001200 1.36124100 H 2.84608100 2.79255200 0.66665500 H 3.64095400 0.49584300 1.18184200 H 2.92058500 1.19268400 2.62786300 H 1.65070700 -0.70168300 3.76596100 H 0.61263900 0.63964700 3.16839600 H 0.15180900 -1.05095200 2.81604000 H 1.45785000 -2.33159200 1.38866500 H 3.11562800 -1.92722200 1.93716100 H 3.66007300 -0.98757600 -0.29661700 H 3.08309800 -2.64298000 -0.42647900 H 0.91025800 -3.13525300 -1.22352600 H 0.42893900 -2.06684300 -2.57949900 H 2.09917500 -2.75131700 -2.51441900 H 1.41857900 0.03066300 -2.82929300 H 3.09029100 -0.60925700 -2.68649200 H 3.56963200 0.94560100 -0.82022300 H 2.89605700 1.87284800 -2.15660000 Ni 0.23107400 -0.03997600 -0.19593400 * %Frag Definition 1 {0:4} end 2 {5:39} end end end 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: Sat Feb 28 09:09:25 2026 * Host name: cx3-1-14 * Process ID: 2158843 * Working dir.: /var/tmp/pbs.1815333.pbs-7 *********************************** Using LibXC functional ID 260 : Minnesota MN15-L exchange functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 261 : Minnesota MN15-L correlation functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 260 : Minnesota MN15-L exchange functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 261 : Minnesota MN15-L correlation functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) NOTE: MaxCore=4000 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 LibXC by S. Lehtola, C. Steigemann, M. J. T. Oliveira & M. A. L. Marques Please cite in your paper: Lehtola, S.; Steigemann, C.; Oliveira, M.J.T.; Marques, M. A. L. Software X, 7, (2018), 1. Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVPP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: At least one of the fragments or the adduct is open shell. The type of calculation will be change to UHF. WARNING: SpinFlip will change the spin of all the unpaired electrons in fragment 1. ================================================================================ INPUT FILE ================================================================================ NAME = N3NiS5.inp | 1> ! LibXC(MN15L) def2-TZVPP EDA veryslowconv | 2> | 3> %maxcore 4000 | 4> %pal nprocs 16 end | 5> | 6> %eda | 7> frag1 "LibXC(MN15L) def2-TZVPP" | 8> frag2 "LibXC(MN15L) def2-TZVPP" | 9> frag1_c 0 | 10> frag1_m 3 | 11> frag1_sf true | 12> frag2_c 0 | 13> frag2_m 3 | 14> end | 15> | 16> * xyz 0 1 | 17> S -1.14201500 -1.76238200 -0.14323100 | 18> S -2.94899100 -1.32582800 0.68919400 | 19> S -2.66514300 1.73878000 -0.37662500 | 20> S -1.21093400 1.20798800 0.87521200 | 21> S -3.87884700 -0.09658300 -0.59497700 | 22> N 1.55318500 1.56223200 -0.51437800 | 23> N 1.73479400 -0.29620200 1.66047400 | 24> N 1.70716500 -1.17208600 -1.14358000 | 25> C 0.88460000 2.70982600 -1.17875500 | 26> C 2.08665000 1.99620700 0.80759900 | 27> C 2.68203500 0.82662800 1.61081800 | 28> C 1.00706100 -0.36108800 2.92570900 | 29> C 2.27957400 -1.59913500 1.27773900 | 30> C 2.76741200 -1.61691900 -0.17246200 | 31> C 1.25715200 -2.35440400 -1.91635100 | 32> C 2.23838800 -0.18045100 -2.11946300 | 33> C 2.65628000 1.09619500 -1.41079500 | 34> H 1.62260300 3.50892100 -1.38583900 | 35> H 0.44450100 2.36289300 -2.12764000 | 36> H 0.08827200 3.10196300 -0.53606600 | 37> H 1.23614500 2.43001200 1.36124100 | 38> H 2.84608100 2.79255200 0.66665500 | 39> H 3.64095400 0.49584300 1.18184200 | 40> H 2.92058500 1.19268400 2.62786300 | 41> H 1.65070700 -0.70168300 3.76596100 | 42> H 0.61263900 0.63964700 3.16839600 | 43> H 0.15180900 -1.05095200 2.81604000 | 44> H 1.45785000 -2.33159200 1.38866500 | 45> H 3.11562800 -1.92722200 1.93716100 | 46> H 3.66007300 -0.98757600 -0.29661700 | 47> H 3.08309800 -2.64298000 -0.42647900 | 48> H 0.91025800 -3.13525300 -1.22352600 | 49> H 0.42893900 -2.06684300 -2.57949900 | 50> H 2.09917500 -2.75131700 -2.51441900 | 51> H 1.41857900 0.03066300 -2.82929300 | 52> H 3.09029100 -0.60925700 -2.68649200 | 53> H 3.56963200 0.94560100 -0.82022300 | 54> H 2.89605700 1.87284800 -2.15660000 | 55> Ni 0.23107400 -0.03997600 -0.19593400 | 56> * | 57> | 58> %Frag | 59> Definition | 60> 1 {0:4} end | 61> 2 {5:39} end | 62> end | 63> end | 64> | 65> | 66> ****END OF INPUT**** ================================================================================ --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- S -1.142015 -1.762382 -0.143231 S -2.948991 -1.325828 0.689194 S -2.665143 1.738780 -0.376625 S -1.210934 1.207988 0.875212 S -3.878847 -0.096583 -0.594977 N 1.553185 1.562232 -0.514378 N 1.734794 -0.296202 1.660474 N 1.707165 -1.172086 -1.143580 C 0.884600 2.709826 -1.178755 C 2.086650 1.996207 0.807599 C 2.682035 0.826628 1.610818 C 1.007061 -0.361088 2.925709 C 2.279574 -1.599135 1.277739 C 2.767412 -1.616919 -0.172462 C 1.257152 -2.354404 -1.916351 C 2.238388 -0.180451 -2.119463 C 2.656280 1.096195 -1.410795 H 1.622603 3.508921 -1.385839 H 0.444501 2.362893 -2.127640 H 0.088272 3.101963 -0.536066 H 1.236145 2.430012 1.361241 H 2.846081 2.792552 0.666655 H 3.640954 0.495843 1.181842 H 2.920585 1.192684 2.627863 H 1.650707 -0.701683 3.765961 H 0.612639 0.639647 3.168396 H 0.151809 -1.050952 2.816040 H 1.457850 -2.331592 1.388665 H 3.115628 -1.927222 1.937161 H 3.660073 -0.987576 -0.296617 H 3.083098 -2.642980 -0.426479 H 0.910258 -3.135253 -1.223526 H 0.428939 -2.066843 -2.579499 H 2.099175 -2.751317 -2.514419 H 1.418579 0.030663 -2.829293 H 3.090291 -0.609257 -2.686492 H 3.569632 0.945601 -0.820223 H 2.896057 1.872848 -2.156600 Ni 0.231074 -0.039976 -0.195934 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 S 16.0000 1 32.060 -2.158096 -3.330419 -0.270667 1 S 16.0000 1 32.060 -5.572785 -2.505452 1.302388 2 S 16.0000 1 32.060 -5.036390 3.285818 -0.711718 3 S 16.0000 1 32.060 -2.288334 2.282766 1.653911 4 S 16.0000 1 32.060 -7.329959 -0.182515 -1.124344 5 N 7.0000 2 14.007 2.935094 2.952191 -0.972034 6 N 7.0000 2 14.007 3.278286 -0.559741 3.137841 7 N 7.0000 2 14.007 3.226074 -2.214922 -2.161053 8 C 6.0000 2 12.011 1.671652 5.120829 -2.227524 9 C 6.0000 2 12.011 3.943197 3.772285 1.526141 10 C 6.0000 2 12.011 5.068312 1.562101 3.044005 11 C 6.0000 2 12.011 1.903069 -0.682357 5.528789 12 C 6.0000 2 12.011 4.307771 -3.021927 2.414577 13 C 6.0000 2 12.011 5.229651 -3.055534 -0.325906 14 C 6.0000 2 12.011 2.375673 -4.449179 -3.621379 15 C 6.0000 2 12.011 4.229940 -0.341003 -4.005205 16 C 6.0000 2 12.011 5.019642 2.071508 -2.666016 17 H 1.0000 2 1.008 3.066275 6.630900 -2.618856 18 H 1.0000 2 1.008 0.839985 4.465221 -4.020657 19 H 1.0000 2 1.008 0.166810 5.861861 -1.013018 20 H 1.0000 2 1.008 2.335976 4.592057 2.572373 21 H 1.0000 2 1.008 5.378314 5.277158 1.259795 22 H 1.0000 2 1.008 6.880406 0.937007 2.233358 23 H 1.0000 2 1.008 5.519106 2.253846 4.965941 24 H 1.0000 2 1.008 3.119384 -1.325989 7.116635 25 H 1.0000 2 1.008 1.157720 1.208758 5.987401 26 H 1.0000 2 1.008 0.286877 -1.986011 5.321544 27 H 1.0000 2 1.008 2.754937 -4.406070 2.624197 28 H 1.0000 2 1.008 5.887684 -3.641922 3.660704 29 H 1.0000 2 1.008 6.916536 -1.866248 -0.560525 30 H 1.0000 2 1.008 5.826211 -4.994508 -0.805929 31 H 1.0000 2 1.008 1.720138 -5.924770 -2.312129 32 H 1.0000 2 1.008 0.810577 -3.905767 -4.874547 33 H 1.0000 2 1.008 3.966866 -5.199236 -4.751563 34 H 1.0000 2 1.008 2.680726 0.057945 -5.346589 35 H 1.0000 2 1.008 5.839804 -1.151329 -5.076734 36 H 1.0000 2 1.008 6.745627 1.786927 -1.549997 37 H 1.0000 2 1.008 5.472755 3.539170 -4.075383 38 Ni 28.0000 2 58.700 0.436667 -0.075544 -0.370262 ---------------------------------------------- CARTESIAN COORDINATES OF FRAGMENTS (ANGSTROEM) ---------------------------------------------- FRAGMENT 1 S -1.142015 -1.762382 -0.143231 S -2.948991 -1.325828 0.689194 S -2.665143 1.738780 -0.376625 S -1.210934 1.207988 0.875212 S -3.878847 -0.096583 -0.594977 FRAGMENT 2 N 1.553185 1.562232 -0.514378 N 1.734794 -0.296202 1.660474 N 1.707165 -1.172086 -1.143580 C 0.884600 2.709826 -1.178755 C 2.086650 1.996207 0.807599 C 2.682035 0.826628 1.610818 C 1.007061 -0.361088 2.925709 C 2.279574 -1.599135 1.277739 C 2.767412 -1.616919 -0.172462 C 1.257152 -2.354404 -1.916351 C 2.238388 -0.180451 -2.119463 C 2.656280 1.096195 -1.410795 H 1.622603 3.508921 -1.385839 H 0.444501 2.362893 -2.127640 H 0.088272 3.101963 -0.536066 H 1.236145 2.430012 1.361241 H 2.846081 2.792552 0.666655 H 3.640954 0.495843 1.181842 H 2.920585 1.192684 2.627863 H 1.650707 -0.701683 3.765961 H 0.612639 0.639647 3.168396 H 0.151809 -1.050952 2.816040 H 1.457850 -2.331592 1.388665 H 3.115628 -1.927222 1.937161 H 3.660073 -0.987576 -0.296617 H 3.083098 -2.642980 -0.426479 H 0.910258 -3.135253 -1.223526 H 0.428939 -2.066843 -2.579499 H 2.099175 -2.751317 -2.514419 H 1.418579 0.030663 -2.829293 H 3.090291 -0.609257 -2.686492 H 3.569632 0.945601 -0.820223 H 2.896057 1.872848 -2.156600 Ni 0.231074 -0.039976 -0.195934 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 2.036829163213 0.00000000 0.00000000 S 2 1 0 3.257048053304 89.46232770 0.00000000 S 3 2 1 1.990869116118 66.86086754 299.43369607 S 2 1 3 2.006183094337 106.31473040 38.77043032 N 4 3 2 3.113969014906 109.72172566 122.33808662 N 6 4 3 2.866485650259 69.13979951 201.86395326 N 6 4 3 2.809999986179 92.17007443 261.07817525 C 6 4 3 1.485050399545 83.56469628 33.68401325 C 6 4 3 1.490148447430 87.42205726 143.59369193 C 7 6 4 1.469856605019 61.31029736 232.14217029 C 7 6 4 1.461035631841 130.86459105 328.20600765 C 7 6 4 1.463183423606 113.73152592 124.88334054 C 8 6 4 1.505015039401 100.47039749 252.41459818 C 8 6 4 1.482417812809 151.18377491 70.50433020 C 8 6 4 1.489256686620 61.20668726 143.39726966 C 6 4 3 1.495851764809 152.44460820 277.15906300 H 9 6 4 1.107287239198 109.95516076 148.38552951 H 9 6 4 1.102012876293 108.76747733 268.17330226 H 9 6 4 1.095882685817 109.95585772 27.59783962 H 10 6 4 1.103659819516 106.47643517 332.59098123 H 10 6 4 1.109398942636 109.96245141 215.82271884 H 11 7 6 1.101346799769 110.17122858 261.62701869 H 11 7 6 1.106925304463 111.12861701 144.89400500 H 12 7 6 1.111894127534 112.31451295 216.80036044 H 12 7 6 1.102694986965 109.17465485 337.29750798 H 12 7 6 1.104262474035 109.11796750 95.32605291 H 13 7 6 1.106358064327 106.66481527 246.98876104 H 13 7 6 1.114210368184 112.75397802 129.04788092 H 14 8 6 1.099240982039 109.26789380 306.12683314 H 14 8 6 1.103169734268 109.14290963 190.74051680 H 15 8 6 1.100030494424 109.48446223 238.09284376 H 15 8 6 1.099269471965 109.54535310 357.75337834 H 15 8 6 1.106448369659 109.68574266 118.51476161 H 16 8 6 1.104769001365 106.47354587 266.32663532 H 16 8 6 1.109565317539 110.57379681 148.80199163 H 17 6 4 1.098028103431 109.50089188 244.63703191 H 17 6 4 1.103135526653 110.24862612 128.11469459 Ni 8 6 4 2.087714212649 48.08328421 1.89956918 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 3.849049300058 0.00000000 0.00000000 S 2 1 0 6.154928825765 89.46232770 0.00000000 S 3 2 1 3.762197397946 66.86086754 299.43369607 S 2 1 3 3.791136622799 106.31473040 38.77043032 N 4 3 2 5.884548627690 109.72172566 122.33808662 N 6 4 3 5.416872845805 69.13979951 201.86395326 N 6 4 3 5.310130410201 92.17007443 261.07817525 C 6 4 3 2.806338550211 83.56469628 33.68401325 C 6 4 3 2.815972464531 87.42205726 143.59369193 C 7 6 4 2.777626439621 61.31029736 232.14217029 C 7 6 4 2.760957216081 130.86459105 328.20600765 C 7 6 4 2.765015954308 113.73152592 124.88334054 C 8 6 4 2.844066251900 100.47039749 252.41459818 C 8 6 4 2.801363682256 151.18377491 70.50433020 C 8 6 4 2.814287280823 61.20668726 143.39726966 C 6 4 3 2.826750172432 152.44460820 277.15906300 H 9 6 4 2.092469633669 109.95516076 148.38552951 H 9 6 4 2.082502532248 108.76747733 268.17330226 H 9 6 4 2.070918151101 109.95585772 27.59783962 H 10 6 4 2.085614803898 106.47643517 332.59098123 H 10 6 4 2.096460174844 109.96245141 215.82271884 H 11 7 6 2.081243830035 110.17122858 261.62701869 H 11 7 6 2.091785676143 111.12861701 144.89400500 H 12 7 6 2.101175390955 112.31451295 216.80036044 H 12 7 6 2.083791534612 109.17465485 337.29750798 H 12 7 6 2.086753655892 109.11796750 95.32605291 H 13 7 6 2.090713747633 106.66481527 246.98876104 H 13 7 6 2.105552451444 112.75397802 129.04788092 H 14 8 6 2.077264411237 109.26789380 306.12683314 H 14 8 6 2.084688676998 109.14290963 190.74051680 H 15 8 6 2.078756373423 109.48446223 238.09284376 H 15 8 6 2.077318249394 109.54535310 357.75337834 H 15 8 6 2.090884399980 109.68574266 118.51476161 H 16 8 6 2.087710853826 106.47354587 266.32663532 H 16 8 6 2.096774577847 110.57379681 148.80199163 H 17 6 4 2.074972402833 109.50089188 244.63703191 H 17 6 4 2.084624033972 110.24862612 128.11469459 Ni 8 6 4 3.945208107802 48.08328421 1.89956918 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type S : 14s9p3d1f contracted to 5s5p3d1f pattern {73211/51111/111/1} Group 2 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} Group 5 Type Ni : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Atom 0S basis set group => 1 Atom 1S basis set group => 1 Atom 2S basis set group => 1 Atom 3S basis set group => 1 Atom 4S basis set group => 1 Atom 5N basis set group => 2 Atom 6N basis set group => 2 Atom 7N basis set group => 2 Atom 8C basis set group => 3 Atom 9C basis set group => 3 Atom 10C basis set group => 3 Atom 11C basis set group => 3 Atom 12C basis set group => 3 Atom 13C basis set group => 3 Atom 14C basis set group => 3 Atom 15C basis set group => 3 Atom 16C basis set group => 3 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 Atom 24H basis set group => 4 Atom 25H basis set group => 4 Atom 26H basis set group => 4 Atom 27H basis set group => 4 Atom 28H basis set group => 4 Atom 29H basis set group => 4 Atom 30H basis set group => 4 Atom 31H basis set group => 4 Atom 32H basis set group => 4 Atom 33H basis set group => 4 Atom 34H basis set group => 4 Atom 35H basis set group => 4 Atom 36H basis set group => 4 Atom 37H basis set group => 4 Atom 38Ni basis set group => 5 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 5 groups of distinct atoms Group 1 Type S : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 2 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 5 Type Ni : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Atom 0S basis set group => 1 Atom 1S basis set group => 1 Atom 2S basis set group => 1 Atom 3S basis set group => 1 Atom 4S basis set group => 1 Atom 5N basis set group => 2 Atom 6N basis set group => 2 Atom 7N basis set group => 2 Atom 8C basis set group => 3 Atom 9C basis set group => 3 Atom 10C basis set group => 3 Atom 11C basis set group => 3 Atom 12C basis set group => 3 Atom 13C basis set group => 3 Atom 14C basis set group => 3 Atom 15C basis set group => 3 Atom 16C basis set group => 3 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 Atom 24H basis set group => 4 Atom 25H basis set group => 4 Atom 26H basis set group => 4 Atom 27H basis set group => 4 Atom 28H basis set group => 4 Atom 29H basis set group => 4 Atom 30H basis set group => 4 Atom 31H basis set group => 4 Atom 32H basis set group => 4 Atom 33H basis set group => 4 Atom 34H basis set group => 4 Atom 35H basis set group => 4 Atom 36H basis set group => 4 Atom 37H basis set group => 4 Atom 38Ni basis set group => 5 ************************************************************ * Program running with 16 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 ... 39 Number of basis functions ... 940 Number of shells ... 346 Maximum angular momentum ... 4 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 ... 1.000e-10 Tcut ... 1.000e-11 Tpresel ... 1.000e-11 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 ... 1163 # of shells in Aux-J ... 393 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 = 346 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-11 Total number of shell pairs ... 60031 Shell pairs after pre-screening ... 44548 Total number of primitive shell pairs ... 170214 Primitive shell pairs kept ... 85153 la=0 lb=0: 9044 shell pairs la=1 lb=0: 12533 shell pairs la=1 lb=1: 4465 shell pairs la=2 lb=0: 7041 shell pairs la=2 lb=1: 4977 shell pairs la=2 lb=2: 1433 shell pairs la=3 lb=0: 2187 shell pairs la=3 lb=1: 1573 shell pairs la=3 lb=2: 884 shell pairs la=3 lb=3: 158 shell pairs la=4 lb=0: 104 shell pairs la=4 lb=1: 81 shell pairs la=4 lb=2: 48 shell pairs la=4 lb=3: 19 shell pairs la=4 lb=4: 1 shell pairs Checking whether 4 symmetric matrices of dimension 940 fit in memory :Max Core in MB = 4000.00 MB in use = 56.75 MB left = 3943.25 MB needed = 13.50 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3070.035856679575 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.931e-05 Time for diagonalization ... 0.175 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.101 sec Total time needed ... 0.281 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 183712 Total number of batches ... 2892 Average number of points per batch ... 63 Average number of grid points per atom ... 4711 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 98.3 MB ************************************************************ * Program running with 16 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 .... Minnesota MN15-L exchange functional Functional family .... MGGA Functional refs [ 0] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016), doi: 10.1021/acs.jctc.5b01082 Functional external parameters .... 40 Parameter 0 _CC000 = 6.708642e-01 : CC000 Parameter 1 _CC001 = -8.220039e-01 : CC001 Parameter 2 _CC002 = -1.022407e+00 : CC002 Parameter 3 _CC003 = 1.689461e+00 : CC003 Parameter 4 _CC004 = -5.620320e-03 : CC004 Parameter 5 _CC005 = -1.102938e-01 : CC005 Parameter 6 _CC010 = 9.722452e-01 : CC010 Parameter 7 _CC011 = -6.697642e+00 : CC011 Parameter 8 _CC012 = -4.322814e+00 : CC012 Parameter 9 _CC013 = -6.786641e+00 : CC013 Parameter 10 _CC014 = -5.687461e+00 : CC014 Parameter 11 _CC020 = 9.419644e+00 : CC020 Parameter 12 _CC021 = 1.183939e+01 : CC021 Parameter 13 _CC022 = 5.086951e+00 : CC022 Parameter 14 _CC023 = 4.302370e+00 : CC023 Parameter 15 _CC030 = -8.073441e+00 : CC030 Parameter 16 _CC031 = 2.429989e+00 : CC031 Parameter 17 _CC032 = 1.109486e+01 : CC032 Parameter 18 _CC100 = 1.247334e+00 : CC100 Parameter 19 _CC101 = 3.700485e+00 : CC101 Parameter 20 _CC102 = 8.677916e-01 : CC102 Parameter 21 _CC103 = -5.911905e-01 : CC103 Parameter 22 _CC104 = -2.953054e-01 : CC104 Parameter 23 _CC110 = -5.825759e+00 : CC110 Parameter 24 _CC111 = 2.537532e+00 : CC111 Parameter 25 _CC112 = 3.143391e+00 : CC112 Parameter 26 _CC113 = 2.939126e+00 : CC113 Parameter 27 _CC120 = 5.993421e-01 : CC120 Parameter 28 _CC121 = 2.241703e+00 : CC121 Parameter 29 _CC122 = 2.035714e+00 : CC122 Parameter 30 _CC200 = -1.525344e+00 : CC200 Parameter 31 _CC201 = -2.325876e+00 : CC201 Parameter 32 _CC202 = 1.141941e+00 : CC202 Parameter 33 _CC203 = -1.563165e+00 : CC203 Parameter 34 _CC210 = 7.882033e+00 : CC210 Parameter 35 _CC211 = 1.193401e+01 : CC211 Parameter 36 _CC212 = 9.852928e+00 : CC212 Parameter 37 _CC300 = 5.840302e-01 : CC300 Parameter 38 _CC301 = -7.209411e-01 : CC301 Parameter 39 _CC302 = -2.836037e+00 : CC302 Functional kind .... Correlation Functional name .... Minnesota MN15-L correlation functional Functional family .... MGGA Functional refs [ 0] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016), doi: 10.1021/acs.jctc.5b01082 Functional external parameters .... 24 Parameter 0 _a0 = 9.520581e-01 : a0 Parameter 1 _a1 = -7.569544e-01 : a1 Parameter 2 _a2 = 5.677396e+00 : a2 Parameter 3 _a3 = -5.017105e+00 : a3 Parameter 4 _a4 = -5.106541e+00 : a4 Parameter 5 _a5 = -4.812053e+00 : a5 Parameter 6 _a6 = 3.397640e+00 : a6 Parameter 7 _a7 = 1.980042e+00 : a7 Parameter 8 _a8 = 1.012310e+01 : a8 Parameter 9 _a9 = 0.000000e+00 : a9 Parameter 10 _a10 = 0.000000e+00 : a10 Parameter 11 _a11 = 0.000000e+00 : a11 Parameter 12 _b0 = 8.195049e-01 : b0 Parameter 13 _b1 = -7.689359e+00 : b1 Parameter 14 _b2 = -7.053266e-01 : b2 Parameter 15 _b3 = -6.000964e-01 : b3 Parameter 16 _b4 = 1.103333e+01 : b4 Parameter 17 _b5 = 5.861969e+00 : b5 Parameter 18 _b6 = 8.913865e+00 : b6 Parameter 19 _b7 = 5.745299e+00 : b7 Parameter 20 _b8 = 4.254881e+00 : b8 Parameter 21 _b9 = 0.000000e+00 : b9 Parameter 22 _b10 = 0.000000e+00 : b10 Parameter 23 _b11 = 0.000000e+00 : b11 Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1163 General Settings: Integral files IntName .... N3NiS5 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 204 Basis Dimension Dim .... 940 Nuclear Repulsion ENuc .... 3070.0358566796 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 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) .... 5.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.001000 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0000 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.9200 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.0030 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.5 sec) Making the grid ... done ( 0.3 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 203.985337515 EX = -258.089200994 EC = -7.706297459 EX+EC = -265.795498454 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (N3NiS5.en.tmp) **** Finished Guess after 3.2 sec Maximum memory used throughout the entire GUESS-calculation: 84.6 MB ************************************************************ * Program running with 16 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 -4017.7828830318294422 0.00e+00 3.57e-03 1.06e-01 1.97e-01 0.920 5.1 Warning: op=0 Small HOMO/LUMO gap ( -0.106) - skipping pre-diagonalization Will do a full diagonalization 2 -4018.0512041772108205 -2.68e-01 2.99e-03 9.36e-02 1.08e-01 0.920 5.1 ***Turning on AO-DIIS*** 3 -4017.9851018585804923 6.61e-02 7.84e-04 1.24e-02 9.91e-02 0.920 4.1 4 -4018.0539009880931189 -6.88e-02 5.97e-04 1.04e-02 9.10e-02 0.920 4.0 5 -4018.1297029401730470 -7.58e-02 5.42e-04 1.13e-02 8.37e-02 0.920 4.0 6 -4018.1886142720641146 -5.89e-02 5.00e-04 1.09e-02 7.69e-02 0.920 4.0 7 -4018.2341262006957550 -4.55e-02 4.78e-04 1.01e-02 7.08e-02 0.920 3.9 8 -4018.2714351893955609 -3.73e-02 4.77e-04 9.69e-03 6.51e-02 0.920 3.9 9 -4018.3023889504283943 -3.10e-02 4.22e-04 9.01e-03 5.98e-02 0.920 3.9 10 -4018.3335457869643506 -3.12e-02 3.66e-04 8.29e-03 5.50e-02 0.920 3.9 11 -4018.3644049696567890 -3.09e-02 3.34e-04 7.69e-03 5.06e-02 0.920 3.9 12 -4018.3914115632323956 -2.70e-02 3.17e-04 6.96e-03 4.66e-02 0.920 3.9 13 -4018.4149984774448967 -2.36e-02 3.08e-04 6.52e-03 4.28e-02 0.920 3.9 14 -4018.4355660759420061 -2.06e-02 2.76e-04 5.98e-03 3.94e-02 0.920 3.9 15 -4018.4553340265329098 -1.98e-02 2.44e-04 5.46e-03 3.62e-02 0.920 3.9 16 -4018.4740129135416282 -1.87e-02 2.24e-04 5.04e-03 3.33e-02 0.920 3.8 17 -4018.4907525686912777 -1.67e-02 2.12e-04 4.62e-03 3.06e-02 0.920 3.8 18 -4018.5057508810350555 -1.50e-02 2.01e-04 4.30e-03 2.82e-02 0.920 3.8 19 -4018.5192899922139986 -1.35e-02 1.80e-04 3.93e-03 2.59e-02 0.920 3.8 20 -4018.5320303124608472 -1.27e-02 1.61e-04 3.62e-03 2.39e-02 0.920 3.8 *** Restarting incremental Fock matrix formation *** ****Resetting DIIS**** Warning: op=0 Small HOMO/LUMO gap ( 0.054) - skipping pre-diagonalization Will do a full diagonalization 21 -4018.5438029276119778 -1.18e-02 1.47e-04 3.24e-03 2.19e-02 0.920 5.9 22 -4018.5545720928648734 -1.08e-02 1.38e-04 2.99e-03 2.02e-02 0.920 3.8 23 -4018.5643573340857984 -9.79e-03 1.31e-04 2.81e-03 1.85e-02 0.920 3.8 24 -4018.5732611641951735 -8.90e-03 1.20e-04 2.60e-03 1.71e-02 0.920 3.7 25 -4018.5814244510902427 -8.16e-03 1.10e-04 2.40e-03 1.57e-02 0.920 3.7 26 -4018.5889274429391662 -7.50e-03 9.97e-05 2.22e-03 1.44e-02 0.920 3.7 27 -4018.5958278750085810 -6.90e-03 9.30e-05 2.03e-03 1.33e-02 0.920 3.7 28 -4018.6021693580541978 -6.34e-03 8.76e-05 1.86e-03 1.22e-02 0.920 3.7 29 -4018.6079859700348607 -5.82e-03 7.97e-05 1.71e-03 1.12e-02 0.920 3.7 30 -4018.6133430627496637 -5.36e-03 7.23e-05 1.58e-03 1.03e-02 0.920 3.7 31 -4018.6182706918652912 -4.93e-03 6.66e-05 1.46e-03 9.50e-03 0.920 3.6 32 -4018.6227984414299499 -4.53e-03 6.23e-05 1.33e-03 8.74e-03 0.920 3.6 33 -4018.6269583251450968 -4.16e-03 5.77e-05 1.22e-03 8.04e-03 0.920 3.6 34 -4018.6307823661200018 -3.82e-03 5.24e-05 1.13e-03 7.40e-03 0.920 3.6 35 -4018.6343026173435646 -3.52e-03 4.79e-05 1.05e-03 6.80e-03 0.920 3.6 36 -4018.6375395191880671 -3.24e-03 4.45e-05 9.58e-04 6.26e-03 0.920 3.6 37 -4018.6405154399899402 -2.98e-03 4.14e-05 8.77e-04 5.76e-03 0.920 3.6 38 -4018.6432511630155204 -2.74e-03 3.79e-05 8.09e-04 5.30e-03 0.920 3.6 39 -4018.6457683300150165 -2.52e-03 3.45e-05 7.48e-04 4.87e-03 0.920 3.6 40 -4018.6480840478416212 -2.32e-03 3.19e-05 6.88e-04 4.48e-03 0.920 3.5 *** Restarting incremental Fock matrix formation *** ****Resetting DIIS**** Warning: op=0 Small HOMO/LUMO gap ( 0.049) - skipping pre-diagonalization Will do a full diagonalization 41 -4018.6502059999429548 -2.12e-03 2.88e-05 6.33e-04 4.12e-03 0.920 5.9 42 -4018.6521662059731170 -1.96e-03 2.67e-05 5.83e-04 3.79e-03 0.920 3.5 43 -4018.6539685376046691 -1.80e-03 2.49e-05 5.39e-04 3.49e-03 0.920 3.5 44 -4018.6556257988740981 -1.66e-03 2.31e-05 4.96e-04 3.21e-03 0.920 3.5 45 -4018.6571498296916616 -1.52e-03 2.14e-05 4.58e-04 2.95e-03 0.920 3.5 46 -4018.6585516700697553 -1.40e-03 2.47e-04 5.29e-03 2.71e-03 0.000 3.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 47 -4018.6746630226889465 -1.61e-02 1.65e-05 5.31e-04 4.56e-04 4.6 *** Restarting incremental Fock matrix formation *** 48 -4018.6746500138006013 1.30e-05 9.69e-05 4.33e-03 1.00e-03 4.5 49 -4018.6741375607789450 5.12e-04 8.73e-05 3.91e-03 6.94e-03 3.2 50 -4018.6746610402260558 -5.23e-04 8.04e-06 1.32e-04 3.54e-05 3.2 51 -4018.6746607494324053 2.91e-07 5.26e-06 6.34e-05 7.31e-05 3.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 51 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (N3NiS5.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -4018.67466127971511 Eh -109353.69697 eV Components: Nuclear Repulsion : 3070.03585667957486 Eh 83539.92275 eV Electronic Energy : -7088.71051795928997 Eh -192893.61972 eV One Electron Energy: -11669.93798368750504 Eh -317555.15673 eV Two Electron Energy: 4581.22746572821507 Eh 124661.53701 eV Virial components: Potential Energy : -8025.30229747184785 Eh -218379.57772 eV Kinetic Energy : 4006.62763619213229 Eh 109025.88075 eV Virial Ratio : 2.00300677432032 DFT components: N(Alpha) : 102.000329218906 electrons N(Beta) : 102.000329218906 electrons N(Total) : 204.000658437812 electrons E(X) : -260.417386143203 Eh E(C) : -7.856680907034 Eh E(XC) : -268.274067050237 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.9079e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 6.3447e-05 Tolerance : 1.0000e-05 Last RMS-Density change ... 5.2624e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 4.5646e-04 Tolerance : 1.0000e-06 Last Orbital Gradient ... 7.3087e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 1.5108e-04 Tolerance : 5.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -299.309445 -8144.6241 1 1.0000 -88.603210 -2411.0159 2 1.0000 -88.589938 -2410.6548 3 1.0000 -88.586589 -2410.5636 4 1.0000 -88.565929 -2410.0015 5 1.0000 -88.555296 -2409.7121 6 1.0000 -35.492409 -965.7976 7 1.0000 -31.078536 -845.6900 8 1.0000 -31.073501 -845.5529 9 1.0000 -31.051826 -844.9631 10 1.0000 -14.327342 -389.8668 11 1.0000 -14.322771 -389.7424 12 1.0000 -14.286205 -388.7474 13 1.0000 -10.203843 -277.6607 14 1.0000 -10.202093 -277.6131 15 1.0000 -10.199997 -277.5560 16 1.0000 -10.194167 -277.3974 17 1.0000 -10.193035 -277.3666 18 1.0000 -10.190292 -277.2920 19 1.0000 -10.180360 -277.0217 20 1.0000 -10.176168 -276.9076 21 1.0000 -10.167322 -276.6669 22 1.0000 -7.935081 -215.9245 23 1.0000 -7.922856 -215.5919 24 1.0000 -7.920425 -215.5257 25 1.0000 -7.900802 -214.9917 26 1.0000 -7.890376 -214.7080 27 1.0000 -5.876782 -159.9154 28 1.0000 -5.870568 -159.7463 29 1.0000 -5.864718 -159.5871 30 1.0000 -5.863785 -159.5617 31 1.0000 -5.862150 -159.5172 32 1.0000 -5.859275 -159.4390 33 1.0000 -5.857047 -159.3783 34 1.0000 -5.850457 -159.1990 35 1.0000 -5.847879 -159.1289 36 1.0000 -5.841775 -158.9628 37 1.0000 -5.835035 -158.7794 38 1.0000 -5.831675 -158.6879 39 1.0000 -5.831036 -158.6706 40 1.0000 -5.824218 -158.4850 41 1.0000 -5.820618 -158.3871 42 1.0000 -3.956173 -107.6529 43 1.0000 -2.571733 -69.9804 44 1.0000 -2.563684 -69.7614 45 1.0000 -2.526900 -68.7604 46 1.0000 -0.991929 -26.9917 47 1.0000 -0.964453 -26.2441 48 1.0000 -0.954764 -25.9804 49 1.0000 -0.789410 -21.4809 50 1.0000 -0.786446 -21.4003 51 1.0000 -0.783467 -21.3192 52 1.0000 -0.757256 -20.6060 53 1.0000 -0.730775 -19.8854 54 1.0000 -0.691672 -18.8214 55 1.0000 -0.688110 -18.7244 56 1.0000 -0.661394 -17.9975 57 1.0000 -0.659699 -17.9513 58 1.0000 -0.648164 -17.6374 59 1.0000 -0.594287 -16.1714 60 1.0000 -0.583704 -15.8834 61 1.0000 -0.567054 -15.4303 62 1.0000 -0.525060 -14.2876 63 1.0000 -0.516511 -14.0550 64 1.0000 -0.500278 -13.6133 65 1.0000 -0.492269 -13.3953 66 1.0000 -0.486502 -13.2384 67 1.0000 -0.479677 -13.0527 68 1.0000 -0.474663 -12.9162 69 1.0000 -0.446208 -12.1419 70 1.0000 -0.442968 -12.0538 71 1.0000 -0.439066 -11.9476 72 1.0000 -0.415241 -11.2993 73 1.0000 -0.407648 -11.0927 74 1.0000 -0.405148 -11.0246 75 1.0000 -0.391760 -10.6603 76 1.0000 -0.389789 -10.6067 77 1.0000 -0.378838 -10.3087 78 1.0000 -0.372472 -10.1355 79 1.0000 -0.363568 -9.8932 80 1.0000 -0.359355 -9.7785 81 1.0000 -0.356187 -9.6923 82 1.0000 -0.353692 -9.6244 83 1.0000 -0.348373 -9.4797 84 1.0000 -0.339841 -9.2475 85 1.0000 -0.338574 -9.2131 86 1.0000 -0.334469 -9.1014 87 1.0000 -0.320970 -8.7340 88 1.0000 -0.298781 -8.1303 89 1.0000 -0.290655 -7.9091 90 1.0000 -0.283894 -7.7251 91 1.0000 -0.267322 -7.2742 92 1.0000 -0.243008 -6.6126 93 1.0000 -0.234301 -6.3756 94 1.0000 -0.224243 -6.1020 95 1.0000 -0.215371 -5.8605 96 1.0000 -0.188618 -5.1326 97 1.0000 -0.180323 -4.9068 98 1.0000 -0.168872 -4.5952 99 1.0000 -0.158472 -4.3123 100 1.0000 -0.152223 -4.1422 101 1.0000 -0.129293 -3.5182 102 0.0000 -0.081338 -2.2133 103 0.0000 -0.036178 -0.9845 104 0.0000 -0.024073 -0.6550 105 0.0000 -0.005310 -0.1445 106 0.0000 0.000148 0.0040 107 0.0000 0.006977 0.1899 108 0.0000 0.018147 0.4938 109 0.0000 0.020374 0.5544 110 0.0000 0.032805 0.8927 111 0.0000 0.041375 1.1259 112 0.0000 0.044135 1.2010 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -299.309445 -8144.6241 1 1.0000 -88.603210 -2411.0159 2 1.0000 -88.589938 -2410.6548 3 1.0000 -88.586589 -2410.5636 4 1.0000 -88.565929 -2410.0015 5 1.0000 -88.555296 -2409.7121 6 1.0000 -35.492409 -965.7976 7 1.0000 -31.078536 -845.6900 8 1.0000 -31.073501 -845.5529 9 1.0000 -31.051826 -844.9631 10 1.0000 -14.327342 -389.8668 11 1.0000 -14.322771 -389.7424 12 1.0000 -14.286205 -388.7474 13 1.0000 -10.203843 -277.6607 14 1.0000 -10.202093 -277.6131 15 1.0000 -10.199997 -277.5560 16 1.0000 -10.194167 -277.3974 17 1.0000 -10.193035 -277.3666 18 1.0000 -10.190292 -277.2920 19 1.0000 -10.180360 -277.0217 20 1.0000 -10.176168 -276.9076 21 1.0000 -10.167322 -276.6669 22 1.0000 -7.935081 -215.9245 23 1.0000 -7.922856 -215.5919 24 1.0000 -7.920425 -215.5257 25 1.0000 -7.900802 -214.9917 26 1.0000 -7.890376 -214.7080 27 1.0000 -5.876782 -159.9154 28 1.0000 -5.870568 -159.7463 29 1.0000 -5.864718 -159.5871 30 1.0000 -5.863785 -159.5617 31 1.0000 -5.862150 -159.5172 32 1.0000 -5.859275 -159.4390 33 1.0000 -5.857047 -159.3783 34 1.0000 -5.850457 -159.1990 35 1.0000 -5.847879 -159.1289 36 1.0000 -5.841775 -158.9628 37 1.0000 -5.835035 -158.7794 38 1.0000 -5.831675 -158.6879 39 1.0000 -5.831036 -158.6706 40 1.0000 -5.824218 -158.4850 41 1.0000 -5.820618 -158.3871 42 1.0000 -3.956173 -107.6529 43 1.0000 -2.571733 -69.9804 44 1.0000 -2.563684 -69.7614 45 1.0000 -2.526900 -68.7604 46 1.0000 -0.991929 -26.9917 47 1.0000 -0.964453 -26.2441 48 1.0000 -0.954764 -25.9804 49 1.0000 -0.789410 -21.4809 50 1.0000 -0.786446 -21.4003 51 1.0000 -0.783467 -21.3192 52 1.0000 -0.757256 -20.6060 53 1.0000 -0.730775 -19.8854 54 1.0000 -0.691672 -18.8214 55 1.0000 -0.688110 -18.7244 56 1.0000 -0.661394 -17.9975 57 1.0000 -0.659699 -17.9513 58 1.0000 -0.648164 -17.6374 59 1.0000 -0.594287 -16.1714 60 1.0000 -0.583704 -15.8834 61 1.0000 -0.567054 -15.4303 62 1.0000 -0.525060 -14.2876 63 1.0000 -0.516511 -14.0550 64 1.0000 -0.500278 -13.6133 65 1.0000 -0.492269 -13.3953 66 1.0000 -0.486502 -13.2384 67 1.0000 -0.479677 -13.0527 68 1.0000 -0.474663 -12.9162 69 1.0000 -0.446208 -12.1419 70 1.0000 -0.442968 -12.0538 71 1.0000 -0.439066 -11.9476 72 1.0000 -0.415241 -11.2993 73 1.0000 -0.407648 -11.0927 74 1.0000 -0.405148 -11.0246 75 1.0000 -0.391760 -10.6603 76 1.0000 -0.389789 -10.6067 77 1.0000 -0.378838 -10.3087 78 1.0000 -0.372472 -10.1355 79 1.0000 -0.363568 -9.8932 80 1.0000 -0.359355 -9.7785 81 1.0000 -0.356187 -9.6923 82 1.0000 -0.353692 -9.6244 83 1.0000 -0.348373 -9.4797 84 1.0000 -0.339841 -9.2475 85 1.0000 -0.338574 -9.2131 86 1.0000 -0.334469 -9.1014 87 1.0000 -0.320970 -8.7340 88 1.0000 -0.298781 -8.1303 89 1.0000 -0.290655 -7.9091 90 1.0000 -0.283894 -7.7251 91 1.0000 -0.267322 -7.2742 92 1.0000 -0.243008 -6.6126 93 1.0000 -0.234301 -6.3756 94 1.0000 -0.224243 -6.1020 95 1.0000 -0.215371 -5.8605 96 1.0000 -0.188618 -5.1326 97 1.0000 -0.180323 -4.9068 98 1.0000 -0.168872 -4.5952 99 1.0000 -0.158472 -4.3123 100 1.0000 -0.152223 -4.1422 101 1.0000 -0.129293 -3.5182 102 0.0000 -0.081338 -2.2133 103 0.0000 -0.036178 -0.9845 104 0.0000 -0.024073 -0.6550 105 0.0000 -0.005310 -0.1445 106 0.0000 0.000148 0.0040 107 0.0000 0.006977 0.1899 108 0.0000 0.018147 0.4938 109 0.0000 0.020374 0.5544 110 0.0000 0.032805 0.8927 111 0.0000 0.041375 1.1259 112 0.0000 0.044135 1.2010 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ---------------------------------------------- MULLIKEN FRAGMENT CHARGES AND SPIN POPULATIONS ---------------------------------------------- Fragment 0 : -1.076046 -0.000000 Fragment 1 : 1.076046 0.000000 Sum of fragment charges : 0.0000000 Sum of fragment spin populations: 0.0000000 --------------------------------- MULLIKEN FRAGMENT OVERLAP CHARGES --------------------------------- 0 1 0 82.403402 -0.181550 1 -0.181550 141.987148 -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 S : -0.427438 -0.000000 1 S : -0.054561 0.000000 2 S : -0.114112 0.000000 3 S : -0.373264 0.000000 4 S : -0.106671 -0.000000 5 N : 0.100228 -0.000000 6 N : 0.074475 -0.000000 7 N : 0.124669 -0.000000 8 C : -0.148207 0.000000 9 C : -0.254689 0.000000 10 C : -0.138562 -0.000000 11 C : -0.140202 0.000000 12 C : -0.196774 -0.000000 13 C : -0.236444 0.000000 14 C : -0.132397 -0.000000 15 C : -0.268117 -0.000000 16 C : -0.190577 0.000000 17 H : 0.069834 -0.000000 18 H : 0.097295 -0.000000 19 H : 0.084290 0.000000 20 H : 0.121478 0.000000 21 H : 0.118879 0.000000 22 H : 0.099522 -0.000000 23 H : 0.116714 -0.000000 24 H : 0.077677 -0.000000 25 H : 0.068948 -0.000000 26 H : 0.066089 -0.000000 27 H : 0.110795 0.000000 28 H : 0.111853 -0.000000 29 H : 0.115252 0.000000 30 H : 0.135344 0.000000 31 H : 0.077261 -0.000000 32 H : 0.102998 -0.000000 33 H : 0.077340 0.000000 34 H : 0.151172 0.000000 35 H : 0.119469 -0.000000 36 H : 0.115779 -0.000000 37 H : 0.135785 0.000000 38 Ni: 0.308871 0.000000 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 S s : 5.997025 s : 5.997025 pz : 3.653537 p : 10.280382 px : 3.046275 py : 3.580571 dz2 : 0.016674 d : 0.138276 dxz : 0.031468 dyz : 0.015225 dx2y2 : 0.040809 dxy : 0.034100 f0 : 0.001288 f : 0.011756 f+1 : 0.001592 f-1 : 0.000543 f+2 : 0.001901 f-2 : 0.001710 f+3 : 0.002252 f-3 : 0.002469 1 S s : 5.886407 s : 5.886407 pz : 3.356953 p : 9.913148 px : 3.107813 py : 3.448383 dz2 : 0.045408 d : 0.236314 dxz : 0.060757 dyz : 0.037187 dx2y2 : 0.039032 dxy : 0.053929 f0 : 0.002069 f : 0.018692 f+1 : 0.003162 f-1 : 0.002268 f+2 : 0.003184 f-2 : 0.003131 f+3 : 0.002630 f-3 : 0.002248 2 S s : 5.902752 s : 5.902752 pz : 3.561759 p : 10.013525 px : 3.214378 py : 3.237388 dz2 : 0.031574 d : 0.183095 dxz : 0.033273 dyz : 0.031186 dx2y2 : 0.033186 dxy : 0.053876 f0 : 0.001453 f : 0.014740 f+1 : 0.002322 f-1 : 0.001465 f+2 : 0.002253 f-2 : 0.002475 f+3 : 0.002908 f-3 : 0.001864 3 S s : 5.984408 s : 5.984408 pz : 3.399707 p : 10.206437 px : 3.216755 py : 3.589975 dz2 : 0.037476 d : 0.168619 dxz : 0.045108 dyz : 0.021737 dx2y2 : 0.032775 dxy : 0.031522 f0 : 0.001623 f : 0.013800 f+1 : 0.003130 f-1 : 0.000967 f+2 : 0.002518 f-2 : 0.002341 f+3 : 0.001566 f-3 : 0.001655 4 S s : 5.888789 s : 5.888789 pz : 3.534172 p : 10.035661 px : 3.474967 py : 3.026522 dz2 : 0.032138 d : 0.167932 dxz : 0.023442 dyz : 0.034122 dx2y2 : 0.038168 dxy : 0.040062 f0 : 0.001606 f : 0.014290 f+1 : 0.001675 f-1 : 0.001989 f+2 : 0.001841 f-2 : 0.002930 f+3 : 0.002569 f-3 : 0.001678 5 N s : 3.272044 s : 3.272044 pz : 1.067889 p : 3.532262 px : 1.200995 py : 1.263378 dz2 : 0.017001 d : 0.091418 dxz : 0.025050 dyz : 0.019898 dx2y2 : 0.015469 dxy : 0.014000 f0 : 0.000479 f : 0.004048 f+1 : 0.000737 f-1 : 0.000585 f+2 : 0.000571 f-2 : 0.000733 f+3 : 0.000485 f-3 : 0.000457 6 N s : 3.320943 s : 3.320943 pz : 1.264390 p : 3.509423 px : 1.210833 py : 1.034200 dz2 : 0.021179 d : 0.090526 dxz : 0.012258 dyz : 0.015390 dx2y2 : 0.015811 dxy : 0.025888 f0 : 0.000654 f : 0.004633 f+1 : 0.000809 f-1 : 0.000593 f+2 : 0.000348 f-2 : 0.000738 f+3 : 0.000770 f-3 : 0.000721 7 N s : 3.235935 s : 3.235935 pz : 1.161195 p : 3.544535 px : 1.253113 py : 1.130227 dz2 : 0.014427 d : 0.090864 dxz : 0.019497 dyz : 0.024206 dx2y2 : 0.016293 dxy : 0.016442 f0 : 0.000371 f : 0.003997 f+1 : 0.000517 f-1 : 0.000638 f+2 : 0.000765 f-2 : 0.000825 f+3 : 0.000526 f-3 : 0.000356 8 C s : 3.135774 s : 3.135774 pz : 1.007733 p : 2.909300 px : 1.047808 py : 0.853759 dz2 : 0.016351 d : 0.097419 dxz : 0.021332 dyz : 0.016260 dx2y2 : 0.014138 dxy : 0.029339 f0 : 0.000414 f : 0.005714 f+1 : 0.000438 f-1 : 0.000788 f+2 : 0.000787 f-2 : 0.001125 f+3 : 0.000791 f-3 : 0.001369 9 C s : 3.195366 s : 3.195366 pz : 0.808720 p : 2.926451 px : 1.152637 py : 0.965094 dz2 : 0.027820 d : 0.124480 dxz : 0.019555 dyz : 0.021213 dx2y2 : 0.011975 dxy : 0.043918 f0 : 0.001943 f : 0.008393 f+1 : 0.001363 f-1 : 0.001576 f+2 : 0.000914 f-2 : 0.001372 f+3 : 0.000554 f-3 : 0.000671 10 C s : 3.097262 s : 3.097262 pz : 1.124228 p : 2.898361 px : 0.878379 py : 0.895755 dz2 : 0.021195 d : 0.133900 dxz : 0.025654 dyz : 0.028801 dx2y2 : 0.036635 dxy : 0.021614 f0 : 0.001162 f : 0.009039 f+1 : 0.000672 f-1 : 0.001219 f+2 : 0.000628 f-2 : 0.001812 f+3 : 0.001502 f-3 : 0.002044 11 C s : 3.136204 s : 3.136204 pz : 0.817373 p : 2.897219 px : 1.000526 py : 1.079320 dz2 : 0.029388 d : 0.100655 dxz : 0.027994 dyz : 0.016410 dx2y2 : 0.010184 dxy : 0.016679 f0 : 0.001788 f : 0.006124 f+1 : 0.001398 f-1 : 0.000658 f+2 : 0.000971 f-2 : 0.000802 f+3 : 0.000253 f-3 : 0.000254 12 C s : 3.158816 s : 3.158816 pz : 0.944904 p : 2.894060 px : 1.158187 py : 0.790969 dz2 : 0.021047 d : 0.135015 dxz : 0.028043 dyz : 0.023871 dx2y2 : 0.018763 dxy : 0.043291 f0 : 0.001476 f : 0.008882 f+1 : 0.001247 f-1 : 0.001601 f+2 : 0.001107 f-2 : 0.000940 f+3 : 0.001212 f-3 : 0.001300 13 C s : 3.146187 s : 3.146187 pz : 0.884390 p : 2.955779 px : 0.872368 py : 1.199021 dz2 : 0.033879 d : 0.125732 dxz : 0.017314 dyz : 0.013354 dx2y2 : 0.023647 dxy : 0.037538 f0 : 0.001542 f : 0.008746 f+1 : 0.002244 f-1 : 0.001147 f+2 : 0.001085 f-2 : 0.001389 f+3 : 0.000475 f-3 : 0.000864 14 C s : 3.130227 s : 3.130227 pz : 0.973797 p : 2.900246 px : 1.072656 py : 0.853793 dz2 : 0.006583 d : 0.096178 dxz : 0.028622 dyz : 0.024126 dx2y2 : 0.015276 dxy : 0.021571 f0 : 0.000363 f : 0.005746 f+1 : 0.000223 f-1 : 0.001027 f+2 : 0.001338 f-2 : 0.001159 f+3 : 0.000756 f-3 : 0.000881 15 C s : 3.208115 s : 3.208115 pz : 0.860404 p : 2.920472 px : 1.166793 py : 0.893276 dz2 : 0.012498 d : 0.131043 dxz : 0.051087 dyz : 0.025698 dx2y2 : 0.023939 dxy : 0.017822 f0 : 0.000651 f : 0.008486 f+1 : 0.000537 f-1 : 0.001622 f+2 : 0.001831 f-2 : 0.001801 f+3 : 0.000912 f-3 : 0.001133 16 C s : 3.125206 s : 3.125206 pz : 1.053684 p : 2.924179 px : 0.857518 py : 1.012977 dz2 : 0.013133 d : 0.132257 dxz : 0.034047 dyz : 0.032270 dx2y2 : 0.034837 dxy : 0.017970 f0 : 0.000845 f : 0.008935 f+1 : 0.001136 f-1 : 0.001125 f+2 : 0.001855 f-2 : 0.001680 f+3 : 0.001326 f-3 : 0.000968 17 H s : 0.883594 s : 0.883594 pz : 0.010078 p : 0.042917 px : 0.016511 py : 0.016328 dz2 : 0.000306 d : 0.003655 dxz : 0.000600 dyz : 0.000765 dx2y2 : 0.001281 dxy : 0.000703 18 H s : 0.859076 s : 0.859076 pz : 0.016832 p : 0.039928 px : 0.012106 py : 0.010989 dz2 : 0.001100 d : 0.003701 dxz : 0.000969 dyz : 0.000992 dx2y2 : 0.000297 dxy : 0.000343 19 H s : 0.868882 s : 0.868882 pz : 0.016946 p : 0.043177 px : 0.019492 py : 0.006739 dz2 : 0.000854 d : 0.003651 dxz : 0.000762 dyz : 0.000485 dx2y2 : 0.000756 dxy : 0.000795 20 H s : 0.832215 s : 0.832215 pz : 0.011273 p : 0.042408 px : 0.021285 py : 0.009850 dz2 : 0.000965 d : 0.003900 dxz : 0.000795 dyz : 0.000471 dx2y2 : 0.000814 dxy : 0.000854 21 H s : 0.833174 s : 0.833174 pz : 0.011209 p : 0.044048 px : 0.017155 py : 0.015684 dz2 : 0.000208 d : 0.003899 dxz : 0.000779 dyz : 0.000794 dx2y2 : 0.001441 dxy : 0.000678 22 H s : 0.853635 s : 0.853635 pz : 0.013949 p : 0.043019 px : 0.015177 py : 0.013892 dz2 : 0.000608 d : 0.003824 dxz : 0.000991 dyz : 0.000319 dx2y2 : 0.000734 dxy : 0.001173 23 H s : 0.836454 s : 0.836454 pz : 0.021037 p : 0.042927 px : 0.010200 py : 0.011691 dz2 : 0.001114 d : 0.003904 dxz : 0.001032 dyz : 0.001162 dx2y2 : 0.000251 dxy : 0.000346 24 H s : 0.876976 s : 0.876976 pz : 0.017107 p : 0.041760 px : 0.014038 py : 0.010615 dz2 : 0.001220 d : 0.003588 dxz : 0.000706 dyz : 0.000721 dx2y2 : 0.000463 dxy : 0.000479 25 H s : 0.888168 s : 0.888168 pz : 0.009291 p : 0.039245 px : 0.011479 py : 0.018475 dz2 : 0.000414 d : 0.003639 dxz : 0.000324 dyz : 0.000975 dx2y2 : 0.000968 dxy : 0.000958 26 H s : 0.890901 s : 0.890901 pz : 0.009158 p : 0.039354 px : 0.016315 py : 0.013881 dz2 : 0.000286 d : 0.003656 dxz : 0.000847 dyz : 0.000489 dx2y2 : 0.001181 dxy : 0.000852 27 H s : 0.844127 s : 0.844127 pz : 0.010425 p : 0.041233 px : 0.019404 py : 0.011404 dz2 : 0.000293 d : 0.003846 dxz : 0.000814 dyz : 0.000639 dx2y2 : 0.001385 dxy : 0.000715 28 H s : 0.841512 s : 0.841512 pz : 0.013648 p : 0.042829 px : 0.018889 py : 0.010292 dz2 : 0.001049 d : 0.003806 dxz : 0.000673 dyz : 0.000434 dx2y2 : 0.000771 dxy : 0.000879 29 H s : 0.835917 s : 0.835917 pz : 0.012521 p : 0.044978 px : 0.014574 py : 0.017884 dz2 : 0.000299 d : 0.003852 dxz : 0.001148 dyz : 0.000472 dx2y2 : 0.001191 dxy : 0.000743 30 H s : 0.818221 s : 0.818221 pz : 0.011990 p : 0.042517 px : 0.009613 py : 0.020914 dz2 : 0.000419 d : 0.003918 dxz : 0.000252 dyz : 0.001276 dx2y2 : 0.000897 dxy : 0.001073 31 H s : 0.877949 s : 0.877949 pz : 0.015542 p : 0.041151 px : 0.012163 py : 0.013447 dz2 : 0.000861 d : 0.003640 dxz : 0.000552 dyz : 0.000773 dx2y2 : 0.000734 dxy : 0.000721 32 H s : 0.853191 s : 0.853191 pz : 0.012183 p : 0.040153 px : 0.017572 py : 0.010398 dz2 : 0.000818 d : 0.003658 dxz : 0.000867 dyz : 0.000585 dx2y2 : 0.000628 dxy : 0.000760 33 H s : 0.877256 s : 0.877256 pz : 0.012996 p : 0.041763 px : 0.017651 py : 0.011115 dz2 : 0.000784 d : 0.003642 dxz : 0.000731 dyz : 0.000597 dx2y2 : 0.000860 dxy : 0.000670 34 H s : 0.803183 s : 0.803183 pz : 0.011977 p : 0.041778 px : 0.018961 py : 0.010839 dz2 : 0.000921 d : 0.003867 dxz : 0.000745 dyz : 0.000728 dx2y2 : 0.000681 dxy : 0.000792 35 H s : 0.834313 s : 0.834313 pz : 0.011689 p : 0.042365 px : 0.017522 py : 0.013154 dz2 : 0.000797 d : 0.003854 dxz : 0.000766 dyz : 0.000537 dx2y2 : 0.000914 dxy : 0.000840 36 H s : 0.834933 s : 0.834933 pz : 0.017435 p : 0.045404 px : 0.016018 py : 0.011950 dz2 : 0.000791 d : 0.003884 dxz : 0.000850 dyz : 0.000502 dx2y2 : 0.000642 dxy : 0.001099 37 H s : 0.817225 s : 0.817225 pz : 0.014630 p : 0.043074 px : 0.009937 py : 0.018508 dz2 : 0.001167 d : 0.003916 dxz : 0.000743 dyz : 0.000719 dx2y2 : 0.000648 dxy : 0.000639 38 Nis : 6.533639 s : 6.533639 pz : 4.164221 p : 12.287577 px : 3.996578 py : 4.126778 dz2 : 1.914363 d : 8.867953 dxz : 1.902527 dyz : 1.853891 dx2y2 : 1.969854 dxy : 1.227319 f0 : 0.000213 f : 0.001934 f+1 : 0.000232 f-1 : 0.000163 f+2 : 0.000153 f-2 : 0.000436 f+3 : 0.000420 f-3 : 0.000318 g0 : 0.000005 g : 0.000026 g+1 : 0.000005 g-1 : 0.000004 g+2 : 0.000003 g-2 : 0.000004 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000000 g-4 : 0.000001 SPIN 0 S s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 1 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 S s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 S s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 4 S s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 5 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 6 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 7 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 10 C s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 14 C s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 15 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 17 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 18 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 21 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 22 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 23 H s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 24 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 25 H s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 26 H s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 27 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 28 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 29 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 30 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 31 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 32 H s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 33 H s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 34 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 35 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 36 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 37 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 38 Nis : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : -0.000000 g-2 : -0.000000 g+3 : -0.000000 g-3 : -0.000000 g+4 : -0.000000 g-4 : -0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* -------------------------------------------- LOEWDIN FRAGMENT CHARGES AND SPIN POPULATONS -------------------------------------------- Fragment 0 : 0.289248 0.000000 Fragment 1 : -0.289248 -0.000000 ---------------------------- LOEWDIN FRAGMENT BOND ORDERS ---------------------------- 0 1 0 94.288143 4.051758 1 4.051758 209.386339 ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 S : 0.164727 -0.000000 1 S : 0.009968 0.000000 2 S : -0.028446 0.000000 3 S : 0.199727 0.000000 4 S : -0.056727 -0.000000 5 N : 0.243953 -0.000000 6 N : 0.215354 -0.000000 7 N : 0.242871 0.000000 8 C : 0.006438 -0.000000 9 C : -0.037967 0.000000 10 C : -0.042903 -0.000000 11 C : -0.015214 0.000000 12 C : -0.056062 -0.000000 13 C : -0.014252 0.000000 14 C : -0.008548 -0.000000 15 C : -0.037644 0.000000 16 C : -0.021973 -0.000000 17 H : -0.006955 0.000000 18 H : 0.014457 -0.000000 19 H : -0.000529 0.000000 20 H : 0.015967 0.000000 21 H : 0.007648 0.000000 22 H : 0.003102 -0.000000 23 H : 0.016435 -0.000000 24 H : -0.008255 -0.000000 25 H : 0.006783 -0.000000 26 H : 0.014445 -0.000000 27 H : 0.024920 -0.000000 28 H : 0.005508 -0.000000 29 H : 0.004089 -0.000000 30 H : 0.018714 0.000000 31 H : 0.005025 -0.000000 32 H : 0.013848 0.000000 33 H : -0.004517 -0.000000 34 H : 0.030613 0.000000 35 H : 0.010299 -0.000000 36 H : 0.006799 -0.000000 37 H : 0.017797 -0.000000 38 Ni: -0.959493 -0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 S s : 5.377256 s : 5.377256 pz : 3.579739 p : 10.157725 px : 3.117779 py : 3.460207 dz2 : 0.028894 d : 0.268383 dxz : 0.068726 dyz : 0.026822 dx2y2 : 0.082624 dxy : 0.061317 f0 : 0.003361 f : 0.031909 f+1 : 0.003574 f-1 : 0.001055 f+2 : 0.005618 f-2 : 0.004772 f+3 : 0.006733 f-3 : 0.006795 1 S s : 5.458063 s : 5.458063 pz : 3.416955 p : 10.014906 px : 3.157825 py : 3.440126 dz2 : 0.083043 d : 0.463251 dxz : 0.118498 dyz : 0.074310 dx2y2 : 0.073076 dxy : 0.114324 f0 : 0.006173 f : 0.053812 f+1 : 0.009260 f-1 : 0.006508 f+2 : 0.008997 f-2 : 0.009726 f+3 : 0.007023 f-3 : 0.006125 2 S s : 5.514808 s : 5.514808 pz : 3.562116 p : 10.098286 px : 3.249679 py : 3.286491 dz2 : 0.063676 d : 0.372132 dxz : 0.075518 dyz : 0.058846 dx2y2 : 0.059499 dxy : 0.114593 f0 : 0.003579 f : 0.043220 f+1 : 0.006908 f-1 : 0.004385 f+2 : 0.006577 f-2 : 0.006513 f+3 : 0.010035 f-3 : 0.005224 3 S s : 5.358407 s : 5.358407 pz : 3.388734 p : 10.090894 px : 3.218003 py : 3.484156 dz2 : 0.067563 d : 0.313148 dxz : 0.088782 dyz : 0.037182 dx2y2 : 0.059365 dxy : 0.060256 f0 : 0.004584 f : 0.037824 f+1 : 0.009613 f-1 : 0.002726 f+2 : 0.006606 f-2 : 0.006451 f+3 : 0.003987 f-3 : 0.003857 4 S s : 5.542961 s : 5.542961 pz : 3.551166 p : 10.127989 px : 3.487712 py : 3.089111 dz2 : 0.066481 d : 0.344234 dxz : 0.043116 dyz : 0.073204 dx2y2 : 0.076612 dxy : 0.084820 f0 : 0.003841 f : 0.041543 f+1 : 0.004985 f-1 : 0.005817 f+2 : 0.005258 f-2 : 0.007959 f+3 : 0.008754 f-3 : 0.004929 5 N s : 2.938251 s : 2.938251 pz : 1.094287 p : 3.526546 px : 1.198756 py : 1.233503 dz2 : 0.058716 d : 0.272201 dxz : 0.067800 dyz : 0.055870 dx2y2 : 0.040772 dxy : 0.049043 f0 : 0.002437 f : 0.019049 f+1 : 0.003353 f-1 : 0.003033 f+2 : 0.003608 f-2 : 0.002703 f+3 : 0.001800 f-3 : 0.002115 6 N s : 2.923244 s : 2.923244 pz : 1.239694 p : 3.564255 px : 1.235121 py : 1.089440 dz2 : 0.055520 d : 0.278069 dxz : 0.046077 dyz : 0.050686 dx2y2 : 0.054187 dxy : 0.071599 f0 : 0.003220 f : 0.019077 f+1 : 0.001779 f-1 : 0.003068 f+2 : 0.001554 f-2 : 0.003150 f+3 : 0.002711 f-3 : 0.003594 7 N s : 2.939175 s : 2.939175 pz : 1.150321 p : 3.527195 px : 1.240175 py : 1.136700 dz2 : 0.042695 d : 0.271755 dxz : 0.058471 dyz : 0.071251 dx2y2 : 0.047628 dxy : 0.051710 f0 : 0.002227 f : 0.019004 f+1 : 0.002186 f-1 : 0.003706 f+2 : 0.003268 f-2 : 0.003034 f+3 : 0.002318 f-3 : 0.002264 8 C s : 2.721130 s : 2.721130 pz : 0.984449 p : 2.862768 px : 0.990685 py : 0.887635 dz2 : 0.059444 d : 0.367349 dxz : 0.073818 dyz : 0.068913 dx2y2 : 0.058583 dxy : 0.106591 f0 : 0.004260 f : 0.042316 f+1 : 0.003821 f-1 : 0.006555 f+2 : 0.006707 f-2 : 0.006317 f+3 : 0.006425 f-3 : 0.008229 9 C s : 2.713816 s : 2.713816 pz : 0.848899 p : 2.800552 px : 0.996129 py : 0.955523 dz2 : 0.111246 d : 0.470758 dxz : 0.102921 dyz : 0.098606 dx2y2 : 0.037751 dxy : 0.120234 f0 : 0.010955 f : 0.052841 f+1 : 0.008767 f-1 : 0.010574 f+2 : 0.007199 f-2 : 0.006806 f+3 : 0.003782 f-3 : 0.004758 10 C s : 2.705410 s : 2.705410 pz : 0.993747 p : 2.800585 px : 0.923421 py : 0.883416 dz2 : 0.076371 d : 0.480353 dxz : 0.066887 dyz : 0.102669 dx2y2 : 0.109765 dxy : 0.124661 f0 : 0.006672 f : 0.056555 f+1 : 0.004964 f-1 : 0.007121 f+2 : 0.005473 f-2 : 0.009851 f+3 : 0.009608 f-3 : 0.012867 11 C s : 2.719678 s : 2.719678 pz : 0.869667 p : 2.869450 px : 0.974970 py : 1.024813 dz2 : 0.121316 d : 0.381109 dxz : 0.100763 dyz : 0.053268 dx2y2 : 0.034148 dxy : 0.071614 f0 : 0.010908 f : 0.044977 f+1 : 0.009570 f-1 : 0.006409 f+2 : 0.007187 f-2 : 0.005062 f+3 : 0.002950 f-3 : 0.002890 12 C s : 2.706512 s : 2.706512 pz : 0.939807 p : 2.798518 px : 0.990685 py : 0.868026 dz2 : 0.101339 d : 0.494623 dxz : 0.093756 dyz : 0.098167 dx2y2 : 0.064436 dxy : 0.136924 f0 : 0.008069 f : 0.056410 f+1 : 0.005535 f-1 : 0.011574 f+2 : 0.008152 f-2 : 0.005999 f+3 : 0.008520 f-3 : 0.008561 13 C s : 2.707783 s : 2.707783 pz : 0.901976 p : 2.795737 px : 0.899562 py : 0.994199 dz2 : 0.130471 d : 0.457644 dxz : 0.109673 dyz : 0.063578 dx2y2 : 0.060319 dxy : 0.093602 f0 : 0.008452 f : 0.053089 f+1 : 0.011285 f-1 : 0.007151 f+2 : 0.008560 f-2 : 0.008268 f+3 : 0.003567 f-3 : 0.005806 14 C s : 2.722582 s : 2.722582 pz : 0.968430 p : 2.871057 px : 1.017597 py : 0.885030 dz2 : 0.025618 d : 0.372338 dxz : 0.097320 dyz : 0.107810 dx2y2 : 0.068153 dxy : 0.073436 f0 : 0.005855 f : 0.042572 f+1 : 0.002337 f-1 : 0.007657 f+2 : 0.007268 f-2 : 0.006171 f+3 : 0.006190 f-3 : 0.007093 15 C s : 2.707657 s : 2.707657 pz : 0.909449 p : 2.790637 px : 0.986225 py : 0.894963 dz2 : 0.054207 d : 0.484746 dxz : 0.138872 dyz : 0.111033 dx2y2 : 0.097780 dxy : 0.082853 f0 : 0.006969 f : 0.054604 f+1 : 0.004471 f-1 : 0.011505 f+2 : 0.008996 f-2 : 0.009061 f+3 : 0.005932 f-3 : 0.007669 16 C s : 2.703168 s : 2.703168 pz : 0.934977 p : 2.797428 px : 0.899115 py : 0.963336 dz2 : 0.050373 d : 0.466073 dxz : 0.123711 dyz : 0.112724 dx2y2 : 0.103669 dxy : 0.075597 f0 : 0.006889 f : 0.055305 f+1 : 0.007348 f-1 : 0.006484 f+2 : 0.009690 f-2 : 0.008038 f+3 : 0.009294 f-3 : 0.007563 17 H s : 0.831590 s : 0.831590 pz : 0.040269 p : 0.146760 px : 0.052313 py : 0.054178 dz2 : 0.002666 d : 0.028606 dxz : 0.004954 dyz : 0.005291 dx2y2 : 0.008312 dxy : 0.007382 18 H s : 0.812790 s : 0.812790 pz : 0.062742 p : 0.143959 px : 0.044741 py : 0.036476 dz2 : 0.009422 d : 0.028794 dxz : 0.008123 dyz : 0.006517 dx2y2 : 0.002004 dxy : 0.002729 19 H s : 0.814791 s : 0.814791 pz : 0.054551 p : 0.156133 px : 0.063764 py : 0.037819 dz2 : 0.006168 d : 0.029605 dxz : 0.006732 dyz : 0.004568 dx2y2 : 0.005879 dxy : 0.006256 20 H s : 0.803356 s : 0.803356 pz : 0.041219 p : 0.151215 px : 0.066395 py : 0.043602 dz2 : 0.005087 d : 0.029462 dxz : 0.007300 dyz : 0.003656 dx2y2 : 0.005950 dxy : 0.007469 21 H s : 0.816080 s : 0.816080 pz : 0.032221 p : 0.147453 px : 0.056030 py : 0.059202 dz2 : 0.002705 d : 0.028819 dxz : 0.004187 dyz : 0.004427 dx2y2 : 0.009656 dxy : 0.007844 22 H s : 0.811657 s : 0.811657 pz : 0.051032 p : 0.155427 px : 0.065527 py : 0.038868 dz2 : 0.005126 d : 0.029814 dxz : 0.007708 dyz : 0.002269 dx2y2 : 0.007340 dxy : 0.007370 23 H s : 0.806724 s : 0.806724 pz : 0.069365 p : 0.147677 px : 0.038368 py : 0.039945 dz2 : 0.009048 d : 0.029164 dxz : 0.008745 dyz : 0.008479 dx2y2 : 0.001249 dxy : 0.001642 24 H s : 0.835227 s : 0.835227 pz : 0.055946 p : 0.145203 px : 0.046526 py : 0.042731 dz2 : 0.007759 d : 0.027824 dxz : 0.006976 dyz : 0.005642 dx2y2 : 0.003511 dxy : 0.003936 25 H s : 0.820625 s : 0.820625 pz : 0.033843 p : 0.143852 px : 0.042871 py : 0.067138 dz2 : 0.003041 d : 0.028741 dxz : 0.001838 dyz : 0.007287 dx2y2 : 0.007648 dxy : 0.008927 26 H s : 0.813663 s : 0.813663 pz : 0.031136 p : 0.143319 px : 0.059668 py : 0.052515 dz2 : 0.002870 d : 0.028573 dxz : 0.005359 dyz : 0.002992 dx2y2 : 0.009611 dxy : 0.007741 27 H s : 0.799566 s : 0.799566 pz : 0.037680 p : 0.146332 px : 0.061297 py : 0.047356 dz2 : 0.002915 d : 0.029181 dxz : 0.005810 dyz : 0.003813 dx2y2 : 0.008445 dxy : 0.008198 28 H s : 0.819420 s : 0.819420 pz : 0.049420 p : 0.146905 px : 0.059555 py : 0.037929 dz2 : 0.006544 d : 0.028167 dxz : 0.006764 dyz : 0.003579 dx2y2 : 0.005505 dxy : 0.005775 29 H s : 0.806715 s : 0.806715 pz : 0.039573 p : 0.158908 px : 0.062006 py : 0.057329 dz2 : 0.003104 d : 0.030288 dxz : 0.006580 dyz : 0.003031 dx2y2 : 0.009838 dxy : 0.007734 30 H s : 0.801517 s : 0.801517 pz : 0.038688 p : 0.149895 px : 0.039751 py : 0.071456 dz2 : 0.003595 d : 0.029874 dxz : 0.001528 dyz : 0.007774 dx2y2 : 0.007681 dxy : 0.009296 31 H s : 0.817829 s : 0.817829 pz : 0.051794 p : 0.147877 px : 0.044914 py : 0.051169 dz2 : 0.005530 d : 0.029269 dxz : 0.005188 dyz : 0.007417 dx2y2 : 0.005654 dxy : 0.005480 32 H s : 0.812021 s : 0.812021 pz : 0.048736 p : 0.144949 px : 0.061583 py : 0.034630 dz2 : 0.006190 d : 0.029182 dxz : 0.007980 dyz : 0.004157 dx2y2 : 0.005927 dxy : 0.004928 33 H s : 0.829257 s : 0.829257 pz : 0.048288 p : 0.146547 px : 0.058572 py : 0.039688 dz2 : 0.005594 d : 0.028712 dxz : 0.007352 dyz : 0.004056 dx2y2 : 0.005388 dxy : 0.006322 34 H s : 0.794840 s : 0.794840 pz : 0.049121 p : 0.145202 px : 0.059847 py : 0.036234 dz2 : 0.006453 d : 0.029345 dxz : 0.008319 dyz : 0.004334 dx2y2 : 0.004612 dxy : 0.005626 35 H s : 0.814276 s : 0.814276 pz : 0.046653 p : 0.146701 px : 0.060867 py : 0.039181 dz2 : 0.004988 d : 0.028724 dxz : 0.007479 dyz : 0.003942 dx2y2 : 0.006750 dxy : 0.005565 36 H s : 0.804156 s : 0.804156 pz : 0.050790 p : 0.158620 px : 0.062610 py : 0.045221 dz2 : 0.005393 d : 0.030425 dxz : 0.007870 dyz : 0.003742 dx2y2 : 0.006612 dxy : 0.006809 37 H s : 0.802191 s : 0.802191 pz : 0.055075 p : 0.150246 px : 0.037837 py : 0.057334 dz2 : 0.007304 d : 0.029766 dxz : 0.005062 dyz : 0.007629 dx2y2 : 0.004392 dxy : 0.005380 38 Nis : 6.390585 s : 6.390585 pz : 4.214769 p : 12.906191 px : 4.350594 py : 4.340829 dz2 : 2.004376 d : 9.656861 dxz : 2.059444 dyz : 1.967791 dx2y2 : 2.056957 dxy : 1.568292 f0 : 0.000616 f : 0.005821 f+1 : 0.000637 f-1 : 0.000519 f+2 : 0.000335 f-2 : 0.001351 f+3 : 0.001387 f-3 : 0.000975 g0 : 0.000005 g : 0.000034 g+1 : 0.000005 g-1 : 0.000004 g+2 : 0.000004 g-2 : 0.000005 g+3 : 0.000003 g-3 : 0.000004 g+4 : 0.000002 g-4 : 0.000002 SPIN 0 S s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 1 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 2 S s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 S s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 4 S s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 5 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 6 N s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 7 N s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 10 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 13 C s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 14 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 15 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 16 C s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 17 H s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 18 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 19 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 21 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 22 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 23 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 24 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 25 H s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 27 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 28 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 29 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 30 H s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 31 H s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 32 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 33 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 34 H s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 35 H s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 36 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 37 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 38 Nis : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : -0.000000 g-2 : 0.000000 g+3 : -0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : -0.000000 ***************************** * 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 S 16.4274 16.0000 -0.4274 1.8912 1.8912 0.0000 1 S 16.0546 16.0000 -0.0546 2.5785 2.5785 -0.0000 2 S 16.1141 16.0000 -0.1141 2.3566 2.3566 0.0000 3 S 16.3733 16.0000 -0.3733 2.1000 2.1000 0.0000 4 S 16.1067 16.0000 -0.1067 2.3056 2.3056 -0.0000 5 N 6.8998 7.0000 0.1002 3.0052 3.0052 -0.0000 6 N 6.9255 7.0000 0.0745 2.7710 2.7710 0.0000 7 N 6.8753 7.0000 0.1247 3.0150 3.0150 0.0000 8 C 6.1482 6.0000 -0.1482 3.9049 3.9049 -0.0000 9 C 6.2547 6.0000 -0.2547 3.9417 3.9417 -0.0000 10 C 6.1386 6.0000 -0.1386 3.9576 3.9576 0.0000 11 C 6.1402 6.0000 -0.1402 3.9644 3.9644 0.0000 12 C 6.1968 6.0000 -0.1968 3.9610 3.9610 0.0000 13 C 6.2364 6.0000 -0.2364 4.0238 4.0238 0.0000 14 C 6.1324 6.0000 -0.1324 3.9090 3.9090 0.0000 15 C 6.2681 6.0000 -0.2681 3.9703 3.9703 0.0000 16 C 6.1906 6.0000 -0.1906 3.9490 3.9490 0.0000 17 H 0.9302 1.0000 0.0698 1.0286 1.0286 -0.0000 18 H 0.9027 1.0000 0.0973 1.0126 1.0126 -0.0000 19 H 0.9157 1.0000 0.0843 1.0633 1.0633 -0.0000 20 H 0.8785 1.0000 0.1215 1.0447 1.0447 -0.0000 21 H 0.8811 1.0000 0.1189 1.0354 1.0354 0.0000 22 H 0.9005 1.0000 0.0995 1.0299 1.0299 0.0000 23 H 0.8833 1.0000 0.1167 1.0274 1.0274 0.0000 24 H 0.9223 1.0000 0.0777 1.0234 1.0234 0.0000 25 H 0.9311 1.0000 0.0689 1.0247 1.0247 0.0000 26 H 0.9339 1.0000 0.0661 1.0425 1.0425 0.0000 27 H 0.8892 1.0000 0.1108 1.0534 1.0534 -0.0000 28 H 0.8881 1.0000 0.1119 1.0299 1.0299 0.0000 29 H 0.8847 1.0000 0.1153 1.0200 1.0200 0.0000 30 H 0.8647 1.0000 0.1353 1.0204 1.0204 0.0000 31 H 0.9227 1.0000 0.0773 1.0438 1.0438 0.0000 32 H 0.8970 1.0000 0.1030 1.0241 1.0241 0.0000 33 H 0.9227 1.0000 0.0773 1.0203 1.0203 0.0000 34 H 0.8488 1.0000 0.1512 1.0150 1.0150 0.0000 35 H 0.8805 1.0000 0.1195 1.0301 1.0301 -0.0000 36 H 0.8842 1.0000 0.1158 1.0284 1.0284 0.0000 37 H 0.8642 1.0000 0.1358 1.0241 1.0241 0.0000 38 Ni 27.6911 28.0000 0.3089 2.6782 2.6782 0.0000 Mayer bond orders larger than 0.100000 B( 0-S , 1-S ) : 1.0795 B( 0-S , 38-Ni) : 0.5330 B( 1-S , 4-S ) : 1.2549 B( 2-S , 3-S ) : 1.2654 B( 2-S , 4-S ) : 0.8259 B( 2-S , 38-Ni) : 0.1020 B( 3-S , 38-Ni) : 0.4986 B( 5-N , 8-C ) : 0.8340 B( 5-N , 9-C ) : 0.8570 B( 5-N , 16-C ) : 0.9139 B( 5-N , 38-Ni) : 0.4257 B( 6-N , 10-C ) : 0.9113 B( 6-N , 11-C ) : 0.8619 B( 6-N , 12-C ) : 0.9182 B( 6-N , 38-Ni) : 0.2020 B( 7-N , 13-C ) : 0.9135 B( 7-N , 14-C ) : 0.8410 B( 7-N , 15-C ) : 0.8625 B( 7-N , 38-Ni) : 0.4365 B( 8-C , 17-H ) : 0.9873 B( 8-C , 18-H ) : 0.9901 B( 8-C , 19-H ) : 0.9698 B( 9-C , 10-C ) : 0.9070 B( 9-C , 20-H ) : 0.9904 B( 9-C , 21-H ) : 0.9883 B( 10-C , 22-H ) : 0.9850 B( 10-C , 23-H ) : 0.9717 B( 11-C , 24-H ) : 0.9879 B( 11-C , 25-H ) : 0.9820 B( 11-C , 26-H ) : 0.9864 B( 12-C , 13-C ) : 0.9227 B( 12-C , 27-H ) : 0.9873 B( 12-C , 28-H ) : 0.9769 B( 13-C , 29-H ) : 0.9780 B( 13-C , 30-H ) : 0.9678 B( 14-C , 31-H ) : 0.9708 B( 14-C , 32-H ) : 0.9876 B( 14-C , 33-H ) : 0.9867 B( 15-C , 16-C ) : 0.9161 B( 15-C , 34-H ) : 1.0034 B( 15-C , 35-H ) : 0.9870 B( 16-C , 36-H ) : 0.9813 B( 16-C , 37-H ) : 0.9710 ------------------- LOCAL SPIN ANALYSIS (Loewdin* projector) ------------------- (1) A.E. Clark; E.R. Davison J. Chem. Phys. (2001), 115(16), pp 7382-7392 (2) C. Herrmann, M. Reiher, B.A. Hess J. Chem. Phys. (2005) 122, art 034102-1 Number of fragments = 2 Number of basis functions = 940 Number of atoms = 39 ... Fragment AO indices were mapped ... intra-fragment orthogonalization completed ... Global Loewdin orthogonalizer constructed ... Loewdin orthogonalized occupied orbitals constructed 1 2 ---------------------------------- 1 : 3.5941 2 : -3.5941 3.5941 Seff(A) -------------------------- 1 : 0.0000 1.4606 2 : -0.0000 1.4606 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 23 sec Total time .... 203.698 sec Sum of individual times .... 200.124 sec ( 98.2%) SCF preparation .... 1.688 sec ( 0.8%) Fock matrix formation .... 140.863 sec ( 69.2%) Startup .... 0.677 sec ( 0.5% of F) Split-RI-J .... 29.480 sec ( 20.9% of F) XC integration .... 107.521 sec ( 76.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 6.267 sec ( 5.8% of XC) Density eval. .... 43.925 sec ( 40.9% of XC) XC-Functional eval. .... 1.514 sec ( 1.4% of XC) XC-Potential eval. .... 36.007 sec ( 33.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 4.400 sec ( 2.2%) Total Energy calculation .... 1.391 sec ( 0.7%) Population analysis .... 1.212 sec ( 0.6%) Orbital Transformation .... 1.776 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 45.962 sec ( 22.6%) SOSCF solution .... 2.831 sec ( 1.4%) Finished LeanSCF after 203.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 97.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -4018.674661279715 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... N3NiS5.gbw Number of atoms ... 39 Number of basis functions ... 940 Max core memory ... 4000 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.195959 -0.006176 0.000772 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 : -4018.6746612797151101 Eh Basis : AO X Y Z Electronic contribution: -35.569356472 -1.006468250 -0.365622721 Nuclear contribution : 39.975691658 1.259841387 -0.157596387 ----------------------------------------- Total Dipole Moment : 4.406335186 0.253373137 -0.523219108 ----------------------------------------- Magnitude (a.u.) : 4.444518641 Magnitude (Debye) : 11.297068592 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.013551 0.007349 0.006699 Rotational constants in MHz : 406.236150 220.308687 200.840322 Dipole components along the rotational axes: x,y,z [a.u.] : -4.405668 0.250628 -0.530112 x,y,z [Debye]: -11.198319 0.637045 -1.347437 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 94.8 MB -------------------------------------------------------------------------------- EDA-NOCV -------------------------------------------------------------------------------- ------------------------ Calculation on Fragments ------------------------ Writing fragment input files: N3NiS5_frag1.inp N3NiS5_frag2.inp SPC Fragment 1 .... done ( 72.129 sec) SPC Fragment 2 .... done ( 157.822 sec) Total time for Fragments 229.951 sec Maximum memory used throughout the entire EDA-calculation: 14.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ --------------------- EDA-NOCV analysis --------------------- -------------------------------------------------------------------------------- Energy Decomposition Analysis -------------------------------------------------------------------------------- Energy Term Hartree Kcal/mol -------------------------------------------------------------------------------- Bond Energy -0.2129091056 -133.60 Orbital Energy -0.4231535038 -265.53 Electrostatic Energy -0.4572498383 -286.93 Pauli Energy 0.9851284066 618.18 Delta E^0(XC) -0.3173176378 -199.12 Delta Dispersion 0.0000000000 0.00 -------------------------------------------------------------------------------- NOCV analysis Alpha -------------------------------------------------------------------------------- negative eigen. positive eigen. DE_k DT_k DV_k (e) (e) (Kcal/mol) (Kcal/mol) (Kcal/mol) -------------------------------------------------------------------------------- -0.9430044536 0.9430044536 -168.37 -268.81 100.44 -0.7123716293 0.7123716293 -47.19 -2594.62 2547.43 -0.1216611007 0.1216611007 -3.79 -197.62 193.83 -0.1112576539 0.1112576539 -3.24 -108.86 105.62 -0.1082921652 0.1082921652 -3.32 -211.13 207.82 -0.1039323224 0.1039323224 -2.17 -101.71 99.54 -0.0780762493 0.0780762493 -1.97 -86.63 84.67 -0.0728542898 0.0728542898 -1.87 -73.98 72.11 -0.0612456046 0.0612456046 -1.52 -125.96 124.45 -0.0435391973 0.0435391973 -0.60 -35.56 34.97 -0.0356403328 0.0356403328 -0.37 -23.91 23.54 -0.0296428886 0.0296428886 -0.30 -18.85 18.55 -0.0245913652 0.0245913652 -0.13 -19.00 18.87 -0.0227779121 0.0227779121 -0.14 -10.26 10.12 -0.0183410847 0.0183410847 -0.10 -20.94 20.84 -0.0162140760 0.0162140760 -0.08 -8.69 8.61 -0.0154973938 0.0154973938 -0.08 -7.04 6.96 -0.0145748489 0.0145748489 -0.09 -10.59 10.50 -0.0127925011 0.0127925011 -0.05 -12.87 12.82 -0.0115252182 0.0115252182 -0.04 -5.81 5.77 -0.0114599553 0.0114599553 -0.05 -0.81 0.76 -0.0104922667 0.0104922667 -0.03 -9.99 9.97 -0.0102957420 0.0102957420 -0.03 -4.74 4.71 -0.0087308588 0.0087308588 -0.04 -2.38 2.34 -0.0077470059 0.0077470059 -0.03 -0.33 0.31 -0.0076451692 0.0076451692 -0.01 -2.83 2.82 -0.0073415556 0.0073415556 -0.01 2.81 -2.82 -0.0065769953 0.0065769953 -0.01 -0.91 0.90 -0.0062618013 0.0062618013 -0.01 -0.56 0.56 -0.0060440508 0.0060440508 0.00 1.42 -1.42 -0.0056882296 0.0056882296 -0.01 -1.56 1.56 -0.0055034160 0.0055034160 -0.01 -1.82 1.81 -0.0053216321 0.0053216321 -0.00 1.17 -1.17 -0.0052363301 0.0052363301 -0.00 0.62 -0.62 -0.0049492941 0.0049492941 -0.01 0.43 -0.44 -0.0044551189 0.0044551189 -0.00 0.44 -0.45 -0.0044234524 0.0044234524 -0.00 0.59 -0.59 -0.0039691581 0.0039691581 0.00 1.61 -1.61 -0.0036746358 0.0036746358 0.00 1.33 -1.33 -0.0033887723 0.0033887723 0.00 2.80 -2.80 -0.0033559231 0.0033559231 -0.00 1.13 -1.13 -0.0032393470 0.0032393470 -0.00 -2.38 2.38 -0.0031468914 0.0031468914 0.01 3.28 -3.27 -0.0026451375 0.0026451375 0.01 6.47 -6.46 -0.0024504514 0.0024504514 0.01 10.31 -10.29 -0.0024268231 0.0024268231 0.00 0.72 -0.72 -0.0022297179 0.0022297179 0.00 1.46 -1.46 -0.0021431353 0.0021431353 0.00 0.90 -0.90 -0.0018595116 0.0018595116 -0.01 -9.73 9.72 -0.0016685857 0.0016685857 -0.00 2.06 -2.06 -0.0015860534 0.0015860534 -0.00 17.83 -17.83 -0.0015390784 0.0015390784 -0.00 0.38 -0.38 -0.0013414355 0.0013414355 -0.00 0.50 -0.50 -0.0012607151 0.0012607151 -0.00 0.63 -0.63 -0.0011629198 0.0011629198 -0.00 9.09 -9.09 -0.0011104566 0.0011104566 -0.00 2.97 -2.97 -0.0010696115 0.0010696115 0.00 5.98 -5.98 -0.0010379625 0.0010379625 0.00 0.56 -0.56 -0.0009293098 0.0009293098 -0.00 0.11 -0.11 -0.0009020300 0.0009020300 -0.00 0.39 -0.39 -0.0008527386 0.0008527386 -0.00 1.66 -1.66 -0.0008109389 0.0008109389 -0.00 9.09 -9.10 -0.0007501396 0.0007501396 -0.00 1.95 -1.95 -0.0007137360 0.0007137360 -0.00 3.57 -3.57 -0.0007083387 0.0007083387 0.00 0.14 -0.14 -0.0006553511 0.0006553511 -0.00 3.30 -3.30 -0.0005990330 0.0005990330 -0.00 0.10 -0.10 -0.0005553523 0.0005553523 -0.00 0.73 -0.73 -0.0005396308 0.0005396308 -0.00 1.81 -1.81 -0.0004784049 0.0004784049 0.00 11.93 -11.93 -0.0003701774 0.0003701774 0.00 8.76 -8.75 -0.0003473392 0.0003473392 -0.00 2.33 -2.33 -0.0003164477 0.0003164477 -0.00 2.64 -2.64 -0.0002986064 0.0002986064 0.00 5.52 -5.52 -0.0002337886 0.0002337886 -0.00 -0.12 0.12 -0.0002120870 0.0002120870 -0.00 0.31 -0.31 -0.0002095837 0.0002095837 -0.00 -1.43 1.43 -0.0001692752 0.0001692752 0.00 3.71 -3.71 -0.0001521918 0.0001521918 -0.00 1.42 -1.42 -0.0001252628 0.0001252628 0.00 0.03 -0.03 -0.0001185672 0.0001185672 -0.00 -1.03 1.03 -0.0001018886 0.0001018886 0.00 0.37 -0.37 -0.0000990024 0.0000990024 0.00 0.34 -0.34 -0.0000907722 0.0000907722 -0.00 -0.82 0.82 -0.0000757062 0.0000757062 0.00 -0.30 0.30 -0.0000754820 0.0000754820 0.00 -0.18 0.18 -0.0000603643 0.0000603643 -0.00 -0.46 0.46 -0.0000570932 0.0000570932 0.00 -0.11 0.11 -0.0000511486 0.0000511486 0.00 -0.06 0.06 -0.0000485691 0.0000485691 0.00 -0.01 0.01 -0.0000355229 0.0000355229 0.00 -0.01 0.01 -0.0000271108 0.0000271108 0.00 0.01 -0.01 -0.0000263083 0.0000263083 0.00 -0.09 0.09 -0.0000238340 0.0000238340 0.00 -0.08 0.08 -0.0000198440 0.0000198440 -0.00 -0.12 0.12 -0.0000188047 0.0000188047 -0.00 -0.12 0.12 -0.0000172414 0.0000172414 0.00 0.00 -0.00 -0.0000131099 0.0000131099 0.00 -0.02 0.02 -0.0000067051 0.0000067051 -0.00 -0.12 0.12 -0.0000037681 0.0000037681 -0.00 -0.05 0.05 -0.0000019653 0.0000019653 -0.00 -0.03 0.03 -0.0000013604 0.0000013604 -0.00 -0.01 0.01 Sum_k Alpha: -235.64 -3848.37 3612.73 -------------------------------------------------------------------------------- NOCV analysis Beta -------------------------------------------------------------------------------- negative eigen. positive eigen. DE_k DT_k DV_k (e) (e) (Kcal/mol) (Kcal/mol) (Kcal/mol) -------------------------------------------------------------------------------- -0.6327479917 0.6327479917 -9.04 1554.28 -1563.32 -0.2380758362 0.2380758362 -5.16 503.57 -508.73 -0.1366611978 0.1366611978 -2.75 6.49 -9.24 -0.1268622947 0.1268622947 -3.96 -3.18 -0.78 -0.1071210119 0.1071210119 -2.47 24.03 -26.50 -0.0923212729 0.0923212729 -0.96 51.92 -52.87 -0.0771871539 0.0771871539 -1.57 -22.16 20.59 -0.0725005009 0.0725005009 -1.36 -50.57 49.21 -0.0603501422 0.0603501422 -0.67 -54.63 53.96 -0.0508737351 0.0508737351 -0.51 -44.64 44.13 -0.0404152489 0.0404152489 -0.25 -32.09 31.84 -0.0386032082 0.0386032082 -0.23 -30.32 30.09 -0.0310954402 0.0310954402 -0.23 -2.80 2.57 -0.0259588289 0.0259588289 -0.14 -5.55 5.41 -0.0232229519 0.0232229519 -0.11 -23.27 23.16 -0.0212272751 0.0212272751 -0.14 -10.85 10.70 -0.0183078635 0.0183078635 -0.08 -16.69 16.61 -0.0164508624 0.0164508624 -0.06 -11.57 11.51 -0.0148151102 0.0148151102 -0.05 -3.56 3.51 -0.0137801585 0.0137801585 -0.05 -5.16 5.11 -0.0130798033 0.0130798033 -0.05 -0.25 0.20 -0.0125538536 0.0125538536 -0.03 -5.78 5.75 -0.0110059834 0.0110059834 -0.03 0.45 -0.48 -0.0102799805 0.0102799805 -0.01 4.62 -4.63 -0.0095126981 0.0095126981 -0.01 -1.24 1.23 -0.0093048410 0.0093048410 -0.00 -2.41 2.40 -0.0090376673 0.0090376673 -0.01 4.03 -4.05 -0.0084013610 0.0084013610 0.01 4.50 -4.50 -0.0080186807 0.0080186807 0.00 4.20 -4.19 -0.0077981525 0.0077981525 -0.01 3.26 -3.26 -0.0073560980 0.0073560980 -0.00 4.14 -4.14 -0.0067145657 0.0067145657 -0.01 5.41 -5.41 -0.0062606471 0.0062606471 0.00 17.96 -17.96 -0.0057349263 0.0057349263 0.00 15.11 -15.11 -0.0054139586 0.0054139586 -0.00 0.89 -0.90 -0.0053525254 0.0053525254 -0.00 2.16 -2.16 -0.0049587395 0.0049587395 0.01 3.71 -3.70 -0.0045112737 0.0045112737 0.00 3.63 -3.63 -0.0041430397 0.0041430397 -0.00 -3.39 3.38 -0.0038891133 0.0038891133 0.00 2.75 -2.75 -0.0036687181 0.0036687181 0.02 13.16 -13.15 -0.0035323522 0.0035323522 0.01 12.10 -12.09 -0.0033984875 0.0033984875 0.00 3.12 -3.12 -0.0031432783 0.0031432783 0.01 4.69 -4.68 -0.0028574559 0.0028574559 0.00 2.05 -2.05 -0.0027918966 0.0027918966 0.00 1.78 -1.78 -0.0026873964 0.0026873964 0.00 1.74 -1.74 -0.0024007802 0.0024007802 0.01 14.69 -14.68 -0.0022567441 0.0022567441 0.00 1.12 -1.12 -0.0019552947 0.0019552947 -0.00 0.46 -0.46 -0.0017579217 0.0017579217 -0.00 0.07 -0.07 -0.0015296735 0.0015296735 0.00 0.53 -0.53 -0.0014413076 0.0014413076 0.00 0.22 -0.22 -0.0013893667 0.0013893667 0.00 0.05 -0.05 -0.0012535768 0.0012535768 -0.00 -1.63 1.63 -0.0012053913 0.0012053913 -0.00 -0.58 0.58 -0.0011200299 0.0011200299 0.00 0.31 -0.31 -0.0009935551 0.0009935551 -0.00 -11.54 11.53 -0.0009128542 0.0009128542 -0.00 -5.65 5.65 -0.0008821224 0.0008821224 -0.00 -0.84 0.84 -0.0008652431 0.0008652431 -0.00 -5.77 5.76 -0.0008280554 0.0008280554 -0.00 -0.42 0.42 -0.0008170336 0.0008170336 -0.00 -9.09 9.09 -0.0007148921 0.0007148921 -0.00 -6.86 6.86 -0.0006696798 0.0006696798 -0.00 -1.77 1.77 -0.0006397941 0.0006397941 -0.00 -4.65 4.65 -0.0005672130 0.0005672130 -0.00 -2.57 2.57 -0.0005417038 0.0005417038 -0.00 -3.78 3.78 -0.0005137423 0.0005137423 -0.00 -6.81 6.81 -0.0004768640 0.0004768640 -0.00 -7.69 7.69 -0.0004505599 0.0004505599 -0.00 -2.77 2.77 -0.0004317943 0.0004317943 -0.00 -10.17 10.17 -0.0004031658 0.0004031658 -0.00 -6.55 6.55 -0.0003962164 0.0003962164 -0.00 -7.87 7.87 -0.0003709224 0.0003709224 -0.00 -4.62 4.61 -0.0002490933 0.0002490933 -0.00 -2.79 2.79 -0.0002256854 0.0002256854 -0.00 -0.93 0.93 -0.0002073375 0.0002073375 -0.00 -1.40 1.40 -0.0001593053 0.0001593053 -0.00 -2.34 2.34 -0.0001510072 0.0001510072 -0.00 -2.77 2.77 -0.0001289261 0.0001289261 0.00 -0.26 0.26 -0.0001160563 0.0001160563 -0.00 -0.20 0.20 -0.0001156825 0.0001156825 0.00 -0.13 0.13 -0.0001083587 0.0001083587 0.00 -0.01 0.01 -0.0000831460 0.0000831460 -0.00 -0.43 0.43 -0.0000782422 0.0000782422 -0.00 -0.94 0.94 -0.0000677927 0.0000677927 -0.00 -0.08 0.08 -0.0000506224 0.0000506224 0.00 -0.13 0.13 -0.0000490491 0.0000490491 -0.00 -0.07 0.07 -0.0000435149 0.0000435149 0.00 -0.02 0.02 -0.0000379440 0.0000379440 -0.00 -0.06 0.06 -0.0000326833 0.0000326833 -0.00 -0.09 0.09 -0.0000258939 0.0000258939 -0.00 -0.01 0.01 -0.0000236380 0.0000236380 0.00 -0.05 0.05 -0.0000211298 0.0000211298 0.00 0.14 -0.14 -0.0000193353 0.0000193353 0.00 -0.01 0.01 -0.0000178936 0.0000178936 0.00 0.10 -0.10 -0.0000116753 0.0000116753 0.00 -0.02 0.02 -0.0000040907 0.0000040907 -0.00 0.01 -0.01 -0.0000030819 0.0000030819 -0.00 0.00 -0.00 -0.0000023639 0.0000023639 -0.00 -0.00 0.00 -0.0000014106 0.0000014106 -0.00 -0.03 0.03 Sum_k Beta: -29.89 1829.02 -1858.91 Warning: At least one of the NOCV eigenvalues is too large. The charge or multiplicity or spin combination of the fragments might need to be reconsidered. NOCV were saved in : N3NiS5.nocv.gbw ------------------------- TIMINGS EDA-NOCV Analysis ------------------------- Total time: 0 days 0 hours 0 min 29 sec Reference orbitals .... 0.010 sec Orbital orthonormalization .... 10.846 sec Promolecule density matrix .... 2.090 sec Creation of Fock matrices .... 13.027 sec Fock matrix Promolecule .... 4.649 sec Fock matrix reference .... 4.187 sec Fock matrix TS .... 4.192 sec Total time for ORCA_EDA 29.712 sec Maximum memory used throughout the entire EDA-calculation: 295.9 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file N3NiS5.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. 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. 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 3. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 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 ... 495.599 sec (= 8.260 min) Startup calculation ... 9.880 sec (= 0.165 min) 2.0 % SCF iterations ... 211.227 sec (= 3.520 min) 42.6 % Property calculations ... 4.824 sec (= 0.080 min) 1.0 % EDA-NOCV module ... 269.668 sec (= 4.494 min) 54.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 8 minutes 16 seconds 239 msec ORCA terminated with exit code 0.