Job execution start: Sun 1 Mar 08:43:47 GMT 2026 PBS Job ID is: 1818724.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.1818724.pbs-7 Temporary directory is: /dev/shm/1818724-N3NiS5 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1818724-N3NiS5-tpHx ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 12G 852G 2% /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 415M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 415M 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 12G 852G 2% /var /dev/sda4 10G 145M 9.9G 2% /tmp /dev/sda2 1014M 246M 769M 25% /boot /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) 4125355 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) 4125355 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-QZVPP EDA veryslowconv %maxcore 4000 %pal nprocs 16 end %eda frag1 "LibXC(MN15L) def2-QZVPP" frag2 "LibXC(MN15L) def2-QZVPP" 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: Sun Mar 1 08:44:00 2026 * Host name: cx3-2-5 * Process ID: 3385881 * Working dir.: /var/tmp/pbs.1818724.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-QZVPP 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-QZVPP EDA veryslowconv | 2> | 3> %maxcore 4000 | 4> %pal nprocs 16 end | 5> | 6> %eda | 7> frag1 "LibXC(MN15L) def2-QZVPP" | 8> frag2 "LibXC(MN15L) def2-QZVPP" | 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 : 20s14p4d2f1g contracted to 9s6p4d2f1g pattern {1031111111/821111/1111/11/1} Group 2 Type N : 15s8p3d2f1g contracted to 7s4p3d2f1g pattern {8211111/5111/111/11/1} Group 3 Type C : 15s8p3d2f1g contracted to 7s4p3d2f1g pattern {8211111/5111/111/11/1} Group 4 Type H : 7s3p2d1f contracted to 4s3p2d1f pattern {4111/111/11/1} Group 5 Type Ni : 24s18p10d4f2g contracted to 11s6p5d4f2g pattern {114111111111/951111/61111/1111/11} 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 ... 1764 Number of shells ... 552 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 = 552 => 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 ... 152628 Shell pairs after pre-screening ... 103566 Total number of primitive shell pairs ... 392271 Primitive shell pairs kept ... 181554 la=0 lb=0: 16323 shell pairs la=1 lb=0: 23146 shell pairs la=1 lb=1: 8236 shell pairs la=2 lb=0: 14919 shell pairs la=2 lb=1: 10825 shell pairs la=2 lb=2: 3554 shell pairs la=3 lb=0: 8386 shell pairs la=3 lb=1: 6120 shell pairs la=3 lb=2: 3966 shell pairs la=3 lb=3: 1152 shell pairs la=4 lb=0: 2734 shell pairs la=4 lb=1: 2019 shell pairs la=4 lb=2: 1296 shell pairs la=4 lb=3: 747 shell pairs la=4 lb=4: 143 shell pairs Checking whether 4 symmetric matrices of dimension 1764 fit in memory :Max Core in MB = 4000.00 MB in use = 130.00 MB left = 3870.00 MB needed = 47.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3070.035856679575 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.067e-06 Time for diagonalization ... 0.361 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.265 sec Total time needed ... 0.649 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 Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 186046 Total number of batches ... 2929 Average number of points per batch ... 63 Average number of grid points per atom ... 4770 Grids setup in 1.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 205.8 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 .... 1764 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 ( 1.7 sec) Making the grid ... done ( 0.4 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.5 sec) promolecular density results # of electrons = 203.985367630 EX = -258.089202335 EC = -7.706297522 EX+EC = -265.795499856 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.4 sec) Back transforming the eigenvectors ... done ( 0.3 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 4.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (N3NiS5.en.tmp) **** Finished Guess after 6.6 sec Maximum memory used throughout the entire GUESS-calculation: 233.7 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 -4017.9830432722264959 0.00e+00 9.41e-02 1.88e+01 2.40e-01 0.920 15.4 Warning: op=0 Small HOMO/LUMO gap ( -0.068) - skipping pre-diagonalization Will do a full diagonalization 2 -4018.2977057621883432 -3.15e-01 9.94e-02 1.84e+01 2.22e-01 0.920 14.7 ***Turning on AO-DIIS*** 3 -4018.2188946150135962 7.88e-02 1.46e-02 2.82e+00 2.05e-01 0.920 12.6 4 -4018.3236649281971040 -1.05e-01 1.40e-02 2.70e+00 1.89e-01 0.920 12.1 5 -4018.4186939281798914 -9.50e-02 1.30e-02 2.50e+00 1.73e-01 0.920 12.0 6 -4018.4897662926405246 -7.11e-02 1.20e-02 2.31e+00 1.59e-01 0.920 11.9 7 -4018.5462101636549050 -5.64e-02 1.09e-02 2.10e+00 1.46e-01 0.920 11.9 8 -4018.5929532443033168 -4.67e-02 1.00e-02 1.91e+00 1.34e-01 0.920 11.9 9 -4018.6344096566444932 -4.15e-02 9.29e-03 1.78e+00 1.23e-01 0.920 12.0 10 -4018.6795609144683112 -4.52e-02 8.59e-03 1.66e+00 1.14e-01 0.920 11.7 11 -4018.7216810895624803 -4.21e-02 7.91e-03 1.53e+00 1.04e-01 0.920 11.6 12 -4018.7584297486828291 -3.67e-02 7.27e-03 1.40e+00 9.60e-02 0.920 11.6 13 -4018.7902781898610556 -3.18e-02 6.69e-03 1.29e+00 8.82e-02 0.920 11.6 14 -4018.8192077247285852 -2.89e-02 6.17e-03 1.19e+00 8.12e-02 0.920 11.5 15 -4018.8478513359295903 -2.86e-02 5.68e-03 1.10e+00 7.47e-02 0.920 11.4 16 -4018.8741024727714830 -2.63e-02 5.23e-03 1.01e+00 6.87e-02 0.920 11.3 17 -4018.8976917596037310 -2.36e-02 4.81e-03 9.28e-01 6.31e-02 0.920 11.3 18 -4018.9186615232292752 -2.10e-02 4.42e-03 8.54e-01 5.81e-02 0.920 11.3 19 -4018.9381775986366847 -1.95e-02 4.07e-03 7.88e-01 5.34e-02 0.920 11.3 20 -4018.9566243134167962 -1.84e-02 3.75e-03 7.26e-01 4.92e-02 0.920 11.1 *** Restarting incremental Fock matrix formation *** ****Resetting DIIS**** Warning: op=0 Small HOMO/LUMO gap ( 0.053) - skipping pre-diagonalization Will do a full diagonalization 21 -4018.9734496433156892 -1.68e-02 3.45e-03 6.66e-01 4.52e-02 0.920 16.4 22 -4018.9888634212647958 -1.54e-02 3.17e-03 6.12e-01 4.15e-02 0.920 11.0 23 -4019.0029508871966755 -1.41e-02 2.92e-03 5.63e-01 3.81e-02 0.920 11.1 24 -4019.0158182269497047 -1.29e-02 2.68e-03 5.19e-01 3.51e-02 0.920 11.0 25 -4019.0276321380979425 -1.18e-02 2.47e-03 4.78e-01 3.23e-02 0.920 11.0 26 -4019.0384867463162664 -1.09e-02 2.27e-03 4.40e-01 2.97e-02 0.920 11.0 27 -4019.0484716907567417 -9.98e-03 2.09e-03 4.04e-01 2.73e-02 0.920 10.9 28 -4019.0576543098886759 -9.18e-03 1.92e-03 3.72e-01 2.51e-02 0.920 10.9 29 -4019.0660886065006707 -8.43e-03 1.77e-03 3.42e-01 2.31e-02 0.920 10.9 30 -4019.0738521973989918 -7.76e-03 1.63e-03 3.15e-01 2.12e-02 0.920 10.8 31 -4019.0809888968224186 -7.14e-03 1.50e-03 2.89e-01 1.95e-02 0.920 10.7 32 -4019.0875493867479236 -6.56e-03 1.38e-03 2.66e-01 1.80e-02 0.920 10.9 33 -4019.0935792184682214 -6.03e-03 1.27e-03 2.45e-01 1.65e-02 0.920 10.7 34 -4019.0991254053560624 -5.55e-03 1.17e-03 2.25e-01 1.52e-02 0.920 10.7 35 -4019.1042276390880943 -5.10e-03 1.07e-03 2.07e-01 1.40e-02 0.920 10.7 36 -4019.1089191146002122 -4.69e-03 9.86e-04 1.91e-01 1.29e-02 0.920 10.6 37 -4019.1132328803869314 -4.31e-03 9.07e-04 1.76e-01 1.18e-02 0.920 10.6 38 -4019.1171997647834360 -3.97e-03 8.35e-04 1.62e-01 1.09e-02 0.920 10.6 39 -4019.1208493026579163 -3.65e-03 7.68e-04 1.49e-01 1.00e-02 0.920 10.5 40 -4019.1242059705809879 -3.36e-03 7.07e-04 1.37e-01 9.21e-03 0.920 10.6 *** 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 -4019.1272814528992967 -3.08e-03 6.50e-04 1.26e-01 8.47e-03 0.920 16.6 42 -4019.1301227231388111 -2.84e-03 5.98e-04 1.16e-01 7.78e-03 0.920 10.3 43 -4019.1327354127743092 -2.61e-03 5.51e-04 1.07e-01 7.15e-03 0.920 10.3 44 -4019.1351379499756149 -2.40e-03 5.07e-04 9.84e-02 6.58e-03 0.920 10.3 45 -4019.1373474051824815 -2.21e-03 4.67e-04 9.08e-02 6.05e-03 0.920 10.3 46 -4019.1393796895818014 -2.03e-03 4.30e-04 8.37e-02 5.56e-03 0.920 10.2 47 -4019.1412495339600355 -1.87e-03 3.96e-04 7.71e-02 5.12e-03 0.920 10.2 48 -4019.1429698277734133 -1.72e-03 3.65e-04 7.10e-02 4.71e-03 0.920 10.2 49 -4019.1445524471246245 -1.58e-03 3.36e-04 6.54e-02 4.33e-03 0.920 10.1 50 -4019.1460083929659959 -1.46e-03 3.09e-04 6.02e-02 3.98e-03 0.920 10.1 ****************************************************************************** *** *** *** Auto-TRAH *** *** --------- *** *** the maximum gradient error decreased on average only by a factor 1.1 *** *** during the last 10 iterations *** *** *** *** Leaving SCF to start the TRAH-SCF procedure *** *** *** ****************************************************************************** -------------------------------------------------------------------------------------------- Iter. energy ||Error||_2 Shift TRadius Mac/Mic Rej. -------------------------------------------------------------------------------------------- 0 -4019.162733021683 2.346116e-03 0.400 (TRAH MAcro) No 0 dE -1.495822e-07 1.432850e-03 -1.4958e-07 0.000 (TRAH MIcro) 0 dE -2.535145e-07 4.053711e-04 -2.5351e-07 0.000 (TRAH MIcro) 0 dE -2.727186e-07 1.096038e-04 -2.7272e-07 0.001 (TRAH MIcro) 1 -4019.162733293676 1.103328e-04 0.480 (TRAH MAcro) No 1 dE -1.434045e-09 5.301597e-05 -1.4340e-09 0.000 (TRAH MIcro) 1 dE -1.746429e-09 2.171689e-05 -1.7464e-09 0.000 (TRAH MIcro) 1 dE -1.818754e-09 9.123226e-06 -1.8188e-09 0.000 (TRAH MIcro) 2 -4019.162733296261 9.155060e-06 (NR MAcro) ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 59 CYCLES * ***************************************************** Warning: op=0 Small HOMO/LUMO gap ( 0.048) - skipping pre-diagonalization Will do a full diagonalization **** ENERGY FILE WAS UPDATED (N3NiS5.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -4019.16273329626074 Eh -109366.97808 eV Components: Nuclear Repulsion : 3070.03585667957486 Eh 83539.92275 eV Electronic Energy : -7089.19858997583469 Eh -192906.90083 eV One Electron Energy: -11668.93982897269234 Eh -317527.99556 eV Two Electron Energy: 4579.74123899685765 Eh 124621.09473 eV Virial components: Potential Energy : -8032.44830957821341 Eh -218574.03059 eV Kinetic Energy : 4013.28557628195267 Eh 109207.05251 eV Virial Ratio : 2.00146442532000 DFT components: N(Alpha) : 102.000331286197 electrons N(Beta) : 102.000331286197 electrons N(Total) : 204.000662572395 electrons E(X) : -261.000509084501 Eh E(C) : -7.820419077656 Eh E(XC) : -268.820928162158 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.5848e-09 Tolerance : 1.0000e-06 Last MAX-Density change ... 5.5368e-02 Tolerance : 1.0000e-05 Last RMS-Density change ... 2.8443e-04 Tolerance : 1.0000e-06 Last DIIS Error ... 3.6627e-03 Tolerance : 1.0000e-06 ---------------------- 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 -299.382925 -8146.6235 1 1.0000 -88.642898 -2412.0959 2 1.0000 -88.630204 -2411.7505 3 1.0000 -88.627396 -2411.6740 4 1.0000 -88.605052 -2411.0660 5 1.0000 -88.594971 -2410.7917 6 1.0000 -35.509819 -966.2713 7 1.0000 -31.093984 -846.1103 8 1.0000 -31.088959 -845.9736 9 1.0000 -31.067283 -845.3838 10 1.0000 -14.382085 -391.3564 11 1.0000 -14.377588 -391.2341 12 1.0000 -14.341452 -390.2507 13 1.0000 -10.252207 -278.9767 14 1.0000 -10.250469 -278.9294 15 1.0000 -10.248460 -278.8748 16 1.0000 -10.242655 -278.7168 17 1.0000 -10.241601 -278.6881 18 1.0000 -10.238743 -278.6104 19 1.0000 -10.228919 -278.3430 20 1.0000 -10.224903 -278.2338 21 1.0000 -10.216055 -277.9930 22 1.0000 -7.943416 -216.1513 23 1.0000 -7.931624 -215.8304 24 1.0000 -7.929554 -215.7741 25 1.0000 -7.908670 -215.2058 26 1.0000 -7.898671 -214.9338 27 1.0000 -5.884345 -160.1212 28 1.0000 -5.878450 -159.9608 29 1.0000 -5.872804 -159.8071 30 1.0000 -5.871578 -159.7738 31 1.0000 -5.870584 -159.7467 32 1.0000 -5.867535 -159.6638 33 1.0000 -5.865675 -159.6131 34 1.0000 -5.858647 -159.4219 35 1.0000 -5.856436 -159.3617 36 1.0000 -5.848876 -159.1560 37 1.0000 -5.842478 -158.9819 38 1.0000 -5.839286 -158.8951 39 1.0000 -5.838354 -158.8697 40 1.0000 -5.832082 -158.6990 41 1.0000 -5.828310 -158.5964 42 1.0000 -3.959037 -107.7309 43 1.0000 -2.573642 -70.0324 44 1.0000 -2.565689 -69.8159 45 1.0000 -2.529587 -68.8336 46 1.0000 -0.994355 -27.0578 47 1.0000 -0.966854 -26.3094 48 1.0000 -0.957252 -26.0482 49 1.0000 -0.791708 -21.5435 50 1.0000 -0.789098 -21.4725 51 1.0000 -0.785767 -21.3818 52 1.0000 -0.759464 -20.6661 53 1.0000 -0.733418 -19.9573 54 1.0000 -0.693799 -18.8792 55 1.0000 -0.690238 -18.7823 56 1.0000 -0.663906 -18.0658 57 1.0000 -0.661942 -18.0124 58 1.0000 -0.650107 -17.6903 59 1.0000 -0.596113 -16.2211 60 1.0000 -0.585504 -15.9324 61 1.0000 -0.569846 -15.5063 62 1.0000 -0.526635 -14.3305 63 1.0000 -0.518391 -14.1061 64 1.0000 -0.502166 -13.6646 65 1.0000 -0.493663 -13.4332 66 1.0000 -0.487911 -13.2767 67 1.0000 -0.481028 -13.0894 68 1.0000 -0.476035 -12.9536 69 1.0000 -0.447596 -12.1797 70 1.0000 -0.444338 -12.0910 71 1.0000 -0.440441 -11.9850 72 1.0000 -0.416561 -11.3352 73 1.0000 -0.409017 -11.1299 74 1.0000 -0.406519 -11.0620 75 1.0000 -0.393125 -10.6975 76 1.0000 -0.391239 -10.6462 77 1.0000 -0.380668 -10.3585 78 1.0000 -0.373812 -10.1719 79 1.0000 -0.364999 -9.9321 80 1.0000 -0.360761 -9.8168 81 1.0000 -0.357635 -9.7317 82 1.0000 -0.355066 -9.6618 83 1.0000 -0.350348 -9.5335 84 1.0000 -0.341485 -9.2923 85 1.0000 -0.339998 -9.2518 86 1.0000 -0.336398 -9.1539 87 1.0000 -0.323112 -8.7923 88 1.0000 -0.300781 -8.1847 89 1.0000 -0.292492 -7.9591 90 1.0000 -0.286001 -7.7825 91 1.0000 -0.269590 -7.3359 92 1.0000 -0.244986 -6.6664 93 1.0000 -0.236642 -6.4394 94 1.0000 -0.226591 -6.1659 95 1.0000 -0.217864 -5.9284 96 1.0000 -0.191051 -5.1988 97 1.0000 -0.182807 -4.9744 98 1.0000 -0.171673 -4.6715 99 1.0000 -0.161115 -4.3842 100 1.0000 -0.155081 -4.2200 101 1.0000 -0.132247 -3.5986 102 0.0000 0.165879 4.5138 103 0.0000 0.209959 5.7133 104 0.0000 0.220564 6.0019 105 0.0000 0.226856 6.1731 106 0.0000 0.235210 6.4004 107 0.0000 0.244677 6.6580 108 0.0000 0.249071 6.7776 109 0.0000 0.256493 6.9795 110 0.0000 0.264168 7.1884 111 0.0000 0.272895 7.4259 112 0.0000 0.274312 7.4644 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -299.382925 -8146.6235 1 1.0000 -88.642898 -2412.0959 2 1.0000 -88.630204 -2411.7505 3 1.0000 -88.627396 -2411.6740 4 1.0000 -88.605052 -2411.0660 5 1.0000 -88.594971 -2410.7917 6 1.0000 -35.509819 -966.2713 7 1.0000 -31.093984 -846.1103 8 1.0000 -31.088959 -845.9736 9 1.0000 -31.067283 -845.3838 10 1.0000 -14.382085 -391.3564 11 1.0000 -14.377588 -391.2341 12 1.0000 -14.341452 -390.2507 13 1.0000 -10.252207 -278.9767 14 1.0000 -10.250469 -278.9294 15 1.0000 -10.248460 -278.8748 16 1.0000 -10.242655 -278.7168 17 1.0000 -10.241601 -278.6881 18 1.0000 -10.238743 -278.6104 19 1.0000 -10.228919 -278.3430 20 1.0000 -10.224903 -278.2338 21 1.0000 -10.216055 -277.9930 22 1.0000 -7.943416 -216.1513 23 1.0000 -7.931624 -215.8304 24 1.0000 -7.929554 -215.7741 25 1.0000 -7.908670 -215.2058 26 1.0000 -7.898671 -214.9338 27 1.0000 -5.884345 -160.1212 28 1.0000 -5.878450 -159.9608 29 1.0000 -5.872804 -159.8071 30 1.0000 -5.871578 -159.7738 31 1.0000 -5.870584 -159.7467 32 1.0000 -5.867535 -159.6638 33 1.0000 -5.865675 -159.6131 34 1.0000 -5.858647 -159.4219 35 1.0000 -5.856436 -159.3617 36 1.0000 -5.848876 -159.1560 37 1.0000 -5.842478 -158.9819 38 1.0000 -5.839286 -158.8951 39 1.0000 -5.838354 -158.8697 40 1.0000 -5.832082 -158.6990 41 1.0000 -5.828310 -158.5964 42 1.0000 -3.959037 -107.7309 43 1.0000 -2.573642 -70.0324 44 1.0000 -2.565689 -69.8159 45 1.0000 -2.529587 -68.8336 46 1.0000 -0.994355 -27.0578 47 1.0000 -0.966854 -26.3094 48 1.0000 -0.957252 -26.0482 49 1.0000 -0.791708 -21.5435 50 1.0000 -0.789098 -21.4725 51 1.0000 -0.785767 -21.3818 52 1.0000 -0.759464 -20.6661 53 1.0000 -0.733418 -19.9573 54 1.0000 -0.693799 -18.8792 55 1.0000 -0.690238 -18.7823 56 1.0000 -0.663906 -18.0658 57 1.0000 -0.661942 -18.0124 58 1.0000 -0.650107 -17.6903 59 1.0000 -0.596113 -16.2211 60 1.0000 -0.585504 -15.9324 61 1.0000 -0.569846 -15.5063 62 1.0000 -0.526635 -14.3305 63 1.0000 -0.518391 -14.1061 64 1.0000 -0.502166 -13.6646 65 1.0000 -0.493663 -13.4332 66 1.0000 -0.487911 -13.2767 67 1.0000 -0.481028 -13.0894 68 1.0000 -0.476035 -12.9536 69 1.0000 -0.447596 -12.1797 70 1.0000 -0.444338 -12.0910 71 1.0000 -0.440441 -11.9850 72 1.0000 -0.416561 -11.3352 73 1.0000 -0.409017 -11.1299 74 1.0000 -0.406519 -11.0620 75 1.0000 -0.393125 -10.6975 76 1.0000 -0.391239 -10.6462 77 1.0000 -0.380668 -10.3585 78 1.0000 -0.373812 -10.1719 79 1.0000 -0.364999 -9.9321 80 1.0000 -0.360761 -9.8168 81 1.0000 -0.357635 -9.7317 82 1.0000 -0.355066 -9.6618 83 1.0000 -0.350348 -9.5335 84 1.0000 -0.341485 -9.2923 85 1.0000 -0.339998 -9.2518 86 1.0000 -0.336398 -9.1539 87 1.0000 -0.323112 -8.7923 88 1.0000 -0.300781 -8.1847 89 1.0000 -0.292492 -7.9591 90 1.0000 -0.286001 -7.7825 91 1.0000 -0.269590 -7.3359 92 1.0000 -0.244986 -6.6664 93 1.0000 -0.236642 -6.4394 94 1.0000 -0.226591 -6.1659 95 1.0000 -0.217864 -5.9284 96 1.0000 -0.191051 -5.1988 97 1.0000 -0.182807 -4.9744 98 1.0000 -0.171673 -4.6715 99 1.0000 -0.161115 -4.3842 100 1.0000 -0.155081 -4.2200 101 1.0000 -0.132247 -3.5986 102 0.0000 0.165879 4.5138 103 0.0000 0.209959 5.7133 104 0.0000 0.220564 6.0019 105 0.0000 0.226856 6.1731 106 0.0000 0.235210 6.4004 107 0.0000 0.244677 6.6580 108 0.0000 0.249071 6.7776 109 0.0000 0.256493 6.9795 110 0.0000 0.264168 7.1884 111 0.0000 0.272895 7.4259 112 0.0000 0.274312 7.4644 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ---------------------------------------------- MULLIKEN FRAGMENT CHARGES AND SPIN POPULATIONS ---------------------------------------------- Fragment 0 : -0.224770 -0.000000 Fragment 1 : 0.224770 0.000000 Sum of fragment charges : -0.0000000 Sum of fragment spin populations: 0.0000000 --------------------------------- MULLIKEN FRAGMENT OVERLAP CHARGES --------------------------------- 0 1 0 79.915506 0.602687 1 0.602687 137.741694 -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 S : -0.054279 0.000000 1 S : -0.018826 0.000000 2 S : -0.065762 -0.000000 3 S : -0.016626 -0.000000 4 S : -0.069277 -0.000000 5 N : -0.511296 0.000000 6 N : -0.457022 0.000000 7 N : -0.552321 -0.000000 8 C : -0.043297 -0.000000 9 C : -0.095951 0.000000 10 C : -0.092748 0.000000 11 C : -0.024384 -0.000000 12 C : -0.113257 0.000000 13 C : -0.156811 -0.000000 14 C : -0.074607 -0.000000 15 C : -0.001625 0.000000 16 C : -0.192161 0.000000 17 H : 0.098144 -0.000000 18 H : 0.118960 -0.000000 19 H : 0.151387 -0.000000 20 H : 0.277804 -0.000000 21 H : 0.094894 -0.000000 22 H : 0.236180 -0.000000 23 H : 0.130048 -0.000000 24 H : 0.086444 0.000000 25 H : 0.122431 -0.000000 26 H : 0.100379 0.000000 27 H : 0.235793 -0.000000 28 H : 0.091086 0.000000 29 H : 0.274164 -0.000000 30 H : 0.168687 0.000000 31 H : 0.129180 0.000000 32 H : 0.139309 -0.000000 33 H : 0.127047 0.000000 34 H : 0.182062 0.000000 35 H : 0.094501 -0.000000 36 H : 0.273270 -0.000000 37 H : 0.169995 -0.000000 38 Ni: -0.761516 -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 : 5.876515 s : 5.876515 pz : 3.643475 p : 10.045707 px : 2.998213 py : 3.404018 dz2 : 0.013905 d : 0.111118 dxz : 0.023674 dyz : 0.015606 dx2y2 : 0.027085 dxy : 0.030849 f0 : 0.001758 f : 0.018975 f+1 : 0.002893 f-1 : 0.000798 f+2 : 0.002217 f-2 : 0.003303 f+3 : 0.003595 f-3 : 0.004411 g0 : 0.000164 g : 0.001963 g+1 : 0.000180 g-1 : 0.000122 g+2 : 0.000173 g-2 : 0.000134 g+3 : 0.000259 g-3 : 0.000242 g+4 : 0.000341 g-4 : 0.000349 1 S s : 5.970376 s : 5.970376 pz : 3.310102 p : 9.781244 px : 3.049852 py : 3.421290 dz2 : 0.051163 d : 0.235336 dxz : 0.055641 dyz : 0.030821 dx2y2 : 0.039416 dxy : 0.058295 f0 : 0.003068 f : 0.029544 f+1 : 0.006061 f-1 : 0.003697 f+2 : 0.004398 f-2 : 0.004148 f+3 : 0.004074 f-3 : 0.004097 g0 : 0.000203 g : 0.002326 g+1 : 0.000210 g-1 : 0.000246 g+2 : 0.000302 g-2 : 0.000226 g+3 : 0.000337 g-3 : 0.000334 g+4 : 0.000238 g-4 : 0.000229 2 S s : 5.995001 s : 5.995001 pz : 3.517341 p : 9.865508 px : 3.158750 py : 3.189417 dz2 : 0.033843 d : 0.179138 dxz : 0.025787 dyz : 0.034542 dx2y2 : 0.032150 dxy : 0.052815 f0 : 0.002442 f : 0.024089 f+1 : 0.003302 f-1 : 0.002331 f+2 : 0.003307 f-2 : 0.004296 f+3 : 0.004689 f-3 : 0.003721 g0 : 0.000148 g : 0.002026 g+1 : 0.000278 g-1 : 0.000119 g+2 : 0.000196 g-2 : 0.000270 g+3 : 0.000357 g-3 : 0.000196 g+4 : 0.000252 g-4 : 0.000210 3 S s : 5.929613 s : 5.929613 pz : 3.287521 p : 9.916587 px : 3.112129 py : 3.516938 dz2 : 0.043697 d : 0.146880 dxz : 0.028261 dyz : 0.017115 dx2y2 : 0.029318 dxy : 0.028489 f0 : 0.002796 f : 0.021412 f+1 : 0.005514 f-1 : 0.001945 f+2 : 0.002971 f-2 : 0.003066 f+3 : 0.002707 f-3 : 0.002412 g0 : 0.000168 g : 0.002134 g+1 : 0.000381 g-1 : 0.000104 g+2 : 0.000205 g-2 : 0.000305 g+3 : 0.000337 g-3 : 0.000289 g+4 : 0.000162 g-4 : 0.000182 4 S s : 5.952189 s : 5.952189 pz : 3.501611 p : 9.930575 px : 3.438573 py : 2.990391 dz2 : 0.034458 d : 0.161963 dxz : 0.020976 dyz : 0.030643 dx2y2 : 0.041778 dxy : 0.034107 f0 : 0.002848 f : 0.022642 f+1 : 0.002679 f-1 : 0.002647 f+2 : 0.003603 f-2 : 0.003548 f+3 : 0.003683 f-3 : 0.003634 g0 : 0.000142 g : 0.001908 g+1 : 0.000150 g-1 : 0.000237 g+2 : 0.000114 g-2 : 0.000308 g+3 : 0.000284 g-3 : 0.000231 g+4 : 0.000207 g-4 : 0.000235 5 N s : 3.430903 s : 3.430903 pz : 1.201430 p : 3.980116 px : 1.376324 py : 1.402362 dz2 : 0.011921 d : 0.089919 dxz : 0.026937 dyz : 0.022874 dx2y2 : 0.012708 dxy : 0.015479 f0 : 0.001208 f : 0.009843 f+1 : 0.002021 f-1 : 0.001460 f+2 : 0.001432 f-2 : 0.001679 f+3 : 0.001082 f-3 : 0.000962 g0 : 0.000066 g : 0.000514 g+1 : 0.000069 g-1 : 0.000041 g+2 : 0.000054 g-2 : 0.000077 g+3 : 0.000067 g-3 : 0.000070 g+4 : 0.000040 g-4 : 0.000031 6 N s : 3.487919 s : 3.487919 pz : 1.344799 p : 3.884641 px : 1.355379 py : 1.184464 dz2 : 0.023038 d : 0.073673 dxz : 0.010365 dyz : 0.009107 dx2y2 : 0.011559 dxy : 0.019603 f0 : 0.001658 f : 0.010247 f+1 : 0.001344 f-1 : 0.001305 f+2 : 0.000495 f-2 : 0.002032 f+3 : 0.001548 f-3 : 0.001866 g0 : 0.000064 g : 0.000542 g+1 : 0.000066 g-1 : 0.000053 g+2 : 0.000042 g-2 : 0.000067 g+3 : 0.000058 g-3 : 0.000028 g+4 : 0.000081 g-4 : 0.000083 7 N s : 3.454047 s : 3.454047 pz : 1.280462 p : 3.997704 px : 1.433824 py : 1.283418 dz2 : 0.009053 d : 0.090189 dxz : 0.017956 dyz : 0.029227 dx2y2 : 0.015807 dxy : 0.018145 f0 : 0.000853 f : 0.009869 f+1 : 0.001189 f-1 : 0.001805 f+2 : 0.001977 f-2 : 0.002044 f+3 : 0.001143 f-3 : 0.000858 g0 : 0.000023 g : 0.000512 g+1 : 0.000044 g-1 : 0.000054 g+2 : 0.000068 g-2 : 0.000071 g+3 : 0.000097 g-3 : 0.000099 g+4 : 0.000034 g-4 : 0.000022 8 C s : 3.205497 s : 3.205497 pz : 0.917039 p : 2.717688 px : 0.954065 py : 0.846584 dz2 : 0.016876 d : 0.107894 dxz : 0.019118 dyz : 0.017563 dx2y2 : 0.019939 dxy : 0.034398 f0 : 0.000633 f : 0.011371 f+1 : 0.001274 f-1 : 0.001712 f+2 : 0.001116 f-2 : 0.001969 f+3 : 0.001753 f-3 : 0.002914 g0 : 0.000084 g : 0.000847 g+1 : 0.000043 g-1 : 0.000068 g+2 : 0.000011 g-2 : 0.000111 g+3 : 0.000141 g-3 : 0.000170 g+4 : 0.000142 g-4 : 0.000076 9 C s : 3.319345 s : 3.319345 pz : 0.675696 p : 2.630681 px : 1.046518 py : 0.908467 dz2 : 0.029494 d : 0.127383 dxz : 0.031532 dyz : 0.022880 dx2y2 : 0.007901 dxy : 0.035576 f0 : 0.004176 f : 0.017201 f+1 : 0.003166 f-1 : 0.003228 f+2 : 0.001683 f-2 : 0.002081 f+3 : 0.001110 f-3 : 0.001758 g0 : 0.000277 g : 0.001340 g+1 : 0.000144 g-1 : 0.000201 g+2 : 0.000151 g-2 : 0.000235 g+3 : 0.000053 g-3 : 0.000166 g+4 : 0.000102 g-4 : 0.000012 10 C s : 3.321556 s : 3.321556 pz : 1.062320 p : 2.623165 px : 0.813571 py : 0.747274 dz2 : 0.016600 d : 0.128839 dxz : 0.017689 dyz : 0.039668 dx2y2 : 0.042758 dxy : 0.012124 f0 : 0.003088 f : 0.017794 f+1 : 0.001446 f-1 : 0.001590 f+2 : 0.001495 f-2 : 0.003604 f+3 : 0.002790 f-3 : 0.003780 g0 : 0.000071 g : 0.001394 g+1 : 0.000106 g-1 : 0.000183 g+2 : 0.000068 g-2 : 0.000177 g+3 : 0.000141 g-3 : 0.000139 g+4 : 0.000229 g-4 : 0.000280 11 C s : 3.235936 s : 3.235936 pz : 0.813682 p : 2.669220 px : 0.879258 py : 0.976281 dz2 : 0.031667 d : 0.106344 dxz : 0.033013 dyz : 0.020411 dx2y2 : 0.008015 dxy : 0.013238 f0 : 0.002897 f : 0.011974 f+1 : 0.002361 f-1 : 0.001368 f+2 : 0.002088 f-2 : 0.002016 f+3 : 0.000531 f-3 : 0.000713 g0 : 0.000222 g : 0.000909 g+1 : 0.000197 g-1 : 0.000058 g+2 : 0.000138 g-2 : 0.000163 g+3 : 0.000063 g-3 : 0.000059 g+4 : 0.000010 g-4 : -0.000000 12 C s : 3.337061 s : 3.337061 pz : 0.902474 p : 2.624749 px : 0.989909 py : 0.732367 dz2 : 0.022628 d : 0.132485 dxz : 0.028634 dyz : 0.027333 dx2y2 : 0.020540 dxy : 0.033349 f0 : 0.002669 f : 0.017545 f+1 : 0.002062 f-1 : 0.003165 f+2 : 0.002366 f-2 : 0.002557 f+3 : 0.001867 f-3 : 0.002857 g0 : 0.000286 g : 0.001416 g+1 : 0.000068 g-1 : 0.000223 g+2 : 0.000116 g-2 : 0.000183 g+3 : 0.000104 g-3 : 0.000118 g+4 : 0.000221 g-4 : 0.000098 13 C s : 3.386514 s : 3.386514 pz : 0.721383 p : 2.635528 px : 0.829082 py : 1.085063 dz2 : 0.046048 d : 0.115692 dxz : 0.011621 dyz : 0.015878 dx2y2 : 0.018641 dxy : 0.023503 f0 : 0.003256 f : 0.017736 f+1 : 0.004740 f-1 : 0.001536 f+2 : 0.002059 f-2 : 0.003073 f+3 : 0.001076 f-3 : 0.001997 g0 : 0.000203 g : 0.001341 g+1 : 0.000241 g-1 : 0.000171 g+2 : 0.000171 g-2 : 0.000226 g+3 : 0.000121 g-3 : 0.000108 g+4 : 0.000040 g-4 : 0.000059 14 C s : 3.186421 s : 3.186421 pz : 0.951120 p : 2.756594 px : 0.965904 py : 0.839570 dz2 : 0.012237 d : 0.119112 dxz : 0.032793 dyz : 0.024514 dx2y2 : 0.022451 dxy : 0.027118 f0 : 0.001093 f : 0.011571 f+1 : 0.000728 f-1 : 0.002095 f+2 : 0.001700 f-2 : 0.001898 f+3 : 0.001830 f-3 : 0.002226 g0 : 0.000047 g : 0.000908 g+1 : 0.000014 g-1 : 0.000096 g+2 : 0.000117 g-2 : 0.000100 g+3 : 0.000161 g-3 : 0.000207 g+4 : 0.000096 g-4 : 0.000070 15 C s : 3.285107 s : 3.285107 pz : 0.852745 p : 2.563747 px : 0.956202 py : 0.754800 dz2 : 0.012866 d : 0.133734 dxz : 0.037188 dyz : 0.023142 dx2y2 : 0.034255 dxy : 0.026283 f0 : 0.001984 f : 0.017621 f+1 : 0.001074 f-1 : 0.003614 f+2 : 0.003717 f-2 : 0.003192 f+3 : 0.002221 f-3 : 0.001819 g0 : 0.000069 g : 0.001416 g+1 : 0.000027 g-1 : 0.000182 g+2 : 0.000242 g-2 : 0.000212 g+3 : 0.000159 g-3 : 0.000345 g+4 : 0.000121 g-4 : 0.000058 16 C s : 3.357696 s : 3.357696 pz : 0.924821 p : 2.686895 px : 0.846415 py : 0.915658 dz2 : 0.019092 d : 0.128052 dxz : 0.019340 dyz : 0.043193 dx2y2 : 0.028460 dxy : 0.017968 f0 : 0.001157 f : 0.018092 f+1 : 0.002713 f-1 : 0.001952 f+2 : 0.003791 f-2 : 0.003292 f+3 : 0.002977 f-3 : 0.002209 g0 : 0.000094 g : 0.001425 g+1 : 0.000131 g-1 : 0.000058 g+2 : 0.000193 g-2 : 0.000182 g+3 : 0.000290 g-3 : 0.000235 g+4 : 0.000154 g-4 : 0.000088 17 H s : 0.855955 s : 0.855955 pz : 0.015690 p : 0.040917 px : 0.014662 py : 0.010566 dz2 : 0.000026 d : 0.004493 dxz : 0.001305 dyz : 0.001386 dx2y2 : 0.002414 dxy : -0.000637 f0 : 0.000088 f : 0.000491 f+1 : 0.000008 f-1 : 0.000012 f+2 : 0.000046 f-2 : 0.000167 f+3 : 0.000054 f-3 : 0.000116 18 H s : 0.841990 s : 0.841990 pz : 0.010372 p : 0.034528 px : 0.013148 py : 0.011009 dz2 : 0.001030 d : 0.004039 dxz : 0.001134 dyz : 0.000854 dx2y2 : 0.000530 dxy : 0.000491 f0 : 0.000220 f : 0.000484 f+1 : 0.000001 f-1 : 0.000042 f+2 : 0.000129 f-2 : 0.000051 f+3 : 0.000017 f-3 : 0.000024 19 H s : 0.812121 s : 0.812121 pz : 0.011377 p : 0.033117 px : 0.012376 py : 0.009364 dz2 : 0.001605 d : 0.002927 dxz : -0.000500 dyz : 0.000260 dx2y2 : 0.000643 dxy : 0.000920 f0 : 0.000018 f : 0.000448 f+1 : 0.000137 f-1 : 0.000074 f+2 : 0.000062 f-2 : 0.000004 f+3 : 0.000120 f-3 : 0.000033 20 H s : 0.688390 s : 0.688390 pz : 0.011694 p : 0.029395 px : 0.007607 py : 0.010093 dz2 : 0.001501 d : 0.003955 dxz : -0.000034 dyz : 0.000705 dx2y2 : 0.000596 dxy : 0.001188 f0 : -0.000035 f : 0.000456 f+1 : 0.000195 f-1 : 0.000082 f+2 : 0.000053 f-2 : 0.000002 f+3 : 0.000171 f-3 : -0.000011 21 H s : 0.862403 s : 0.862403 pz : 0.012338 p : 0.037085 px : 0.013648 py : 0.011100 dz2 : -0.000143 d : 0.005130 dxz : 0.001087 dyz : 0.001498 dx2y2 : 0.003158 dxy : -0.000469 f0 : 0.000100 f : 0.000488 f+1 : -0.000010 f-1 : -0.000008 f+2 : 0.000035 f-2 : 0.000154 f+3 : 0.000077 f-3 : 0.000140 22 H s : 0.731071 s : 0.731071 pz : 0.016361 p : 0.028655 px : -0.001507 py : 0.013801 dz2 : 0.000963 d : 0.003609 dxz : 0.000439 dyz : 0.000238 dx2y2 : 0.000457 dxy : 0.001512 f0 : -0.000046 f : 0.000485 f+1 : 0.000231 f-1 : 0.000039 f+2 : 0.000012 f-2 : 0.000045 f+3 : 0.000138 f-3 : 0.000066 23 H s : 0.831214 s : 0.831214 pz : 0.007212 p : 0.034018 px : 0.011716 py : 0.015091 dz2 : 0.000206 d : 0.004268 dxz : 0.001802 dyz : 0.001397 dx2y2 : 0.000370 dxy : 0.000494 f0 : 0.000091 f : 0.000452 f+1 : 0.000149 f-1 : 0.000022 f+2 : 0.000096 f-2 : 0.000082 f+3 : 0.000007 f-3 : 0.000005 24 H s : 0.871633 s : 0.871633 pz : 0.010015 p : 0.037157 px : 0.012100 py : 0.015042 dz2 : 0.001914 d : 0.004282 dxz : -0.000323 dyz : 0.001169 dx2y2 : 0.000794 dxy : 0.000728 f0 : 0.000183 f : 0.000484 f+1 : -0.000023 f-1 : 0.000050 f+2 : 0.000137 f-2 : 0.000065 f+3 : 0.000064 f-3 : 0.000009 25 H s : 0.846004 s : 0.846004 pz : 0.007599 p : 0.027801 px : 0.012391 py : 0.007812 dz2 : -0.000037 d : 0.003300 dxz : 0.000463 dyz : 0.001403 dx2y2 : 0.000471 dxy : 0.001000 f0 : 0.000060 f : 0.000464 f+1 : 0.000016 f-1 : 0.000040 f+2 : 0.000065 f-2 : 0.000096 f+3 : -0.000012 f-3 : 0.000198 26 H s : 0.861334 s : 0.861334 pz : 0.009848 p : 0.034130 px : 0.010942 py : 0.013339 dz2 : -0.000122 d : 0.003695 dxz : 0.001210 dyz : 0.000659 dx2y2 : 0.002133 dxy : -0.000185 f0 : 0.000098 f : 0.000462 f+1 : -0.000023 f-1 : 0.000009 f+2 : 0.000032 f-2 : 0.000140 f+3 : 0.000223 f-3 : -0.000017 27 H s : 0.734607 s : 0.734607 pz : 0.013682 p : 0.024735 px : 0.004647 py : 0.006406 dz2 : -0.000129 d : 0.004391 dxz : 0.001781 dyz : 0.001086 dx2y2 : 0.002426 dxy : -0.000773 f0 : 0.000103 f : 0.000474 f+1 : -0.000017 f-1 : 0.000005 f+2 : 0.000014 f-2 : 0.000203 f+3 : 0.000157 f-3 : 0.000008 28 H s : 0.864608 s : 0.864608 pz : 0.013473 p : 0.038908 px : 0.013286 py : 0.012148 dz2 : 0.002603 d : 0.004927 dxz : -0.000484 dyz : 0.000713 dx2y2 : 0.000859 dxy : 0.001236 f0 : 0.000037 f : 0.000471 f+1 : 0.000178 f-1 : 0.000056 f+2 : 0.000018 f-2 : 0.000043 f+3 : 0.000117 f-3 : 0.000022 29 H s : 0.695799 s : 0.695799 pz : 0.016141 p : 0.025980 px : -0.002912 py : 0.012752 dz2 : -0.000220 d : 0.003573 dxz : 0.002069 dyz : 0.000645 dx2y2 : 0.002026 dxy : -0.000947 f0 : 0.000112 f : 0.000484 f+1 : -0.000012 f-1 : 0.000012 f+2 : 0.000045 f-2 : 0.000156 f+3 : 0.000274 f-3 : -0.000102 30 H s : 0.794225 s : 0.794225 pz : 0.017399 p : 0.032310 px : 0.011361 py : 0.003550 dz2 : 0.000293 d : 0.004325 dxz : 0.000599 dyz : 0.001835 dx2y2 : 0.000008 dxy : 0.001589 f0 : 0.000040 f : 0.000454 f+1 : 0.000021 f-1 : 0.000088 f+2 : 0.000052 f-2 : 0.000084 f+3 : 0.000056 f-3 : 0.000111 31 H s : 0.835493 s : 0.835493 pz : 0.011288 p : 0.031603 px : 0.011932 py : 0.008384 dz2 : 0.001352 d : 0.003264 dxz : 0.000600 dyz : -0.000426 dx2y2 : 0.000922 dxy : 0.000816 f0 : 0.000033 f : 0.000460 f+1 : 0.000045 f-1 : 0.000118 f+2 : 0.000087 f-2 : 0.000038 f+3 : 0.000046 f-3 : 0.000093 32 H s : 0.821626 s : 0.821626 pz : 0.011790 p : 0.034957 px : 0.010947 py : 0.012221 dz2 : 0.001176 d : 0.003647 dxz : 0.000011 dyz : 0.000765 dx2y2 : 0.000869 dxy : 0.000827 f0 : 0.000009 f : 0.000460 f+1 : 0.000191 f-1 : 0.000055 f+2 : 0.000014 f-2 : 0.000057 f+3 : 0.000091 f-3 : 0.000044 33 H s : 0.830275 s : 0.830275 pz : 0.013316 p : 0.038130 px : 0.013974 py : 0.010840 dz2 : 0.001468 d : 0.004084 dxz : 0.000216 dyz : 0.000796 dx2y2 : 0.000645 dxy : 0.000960 f0 : -0.000024 f : 0.000464 f+1 : 0.000248 f-1 : 0.000052 f+2 : 0.000041 f-2 : 0.000003 f+3 : 0.000116 f-3 : 0.000029 34 H s : 0.778168 s : 0.778168 pz : 0.010733 p : 0.034637 px : 0.009075 py : 0.014828 dz2 : 0.001826 d : 0.004667 dxz : -0.000304 dyz : 0.001427 dx2y2 : 0.000351 dxy : 0.001367 f0 : 0.000042 f : 0.000467 f+1 : 0.000167 f-1 : 0.000057 f+2 : -0.000055 f-2 : 0.000131 f+3 : 0.000042 f-3 : 0.000082 35 H s : 0.863833 s : 0.863833 pz : 0.012291 p : 0.036366 px : 0.011368 py : 0.012707 dz2 : 0.001328 d : 0.004835 dxz : 0.000573 dyz : 0.000964 dx2y2 : 0.001623 dxy : 0.000348 f0 : -0.000039 f : 0.000464 f+1 : 0.000221 f-1 : 0.000064 f+2 : 0.000077 f-2 : -0.000015 f+3 : 0.000159 f-3 : -0.000003 36 H s : 0.693571 s : 0.693571 pz : 0.010930 p : 0.029053 px : 0.001601 py : 0.016522 dz2 : 0.001165 d : 0.003627 dxz : -0.000414 dyz : 0.000789 dx2y2 : 0.000506 dxy : 0.001582 f0 : -0.000023 f : 0.000479 f+1 : 0.000232 f-1 : 0.000021 f+2 : -0.000097 f-2 : 0.000171 f+3 : 0.000044 f-3 : 0.000131 37 H s : 0.793949 s : 0.793949 pz : 0.009252 p : 0.031476 px : 0.010949 py : 0.011274 dz2 : 0.002023 d : 0.004134 dxz : 0.001061 dyz : -0.000879 dx2y2 : 0.000769 dxy : 0.001160 f0 : 0.000083 f : 0.000447 f+1 : 0.000049 f-1 : 0.000114 f+2 : -0.000027 f-2 : 0.000113 f+3 : 0.000066 f-3 : 0.000048 38 Nis : 6.741300 s : 6.741300 pz : 4.214657 p : 12.981213 px : 4.495240 py : 4.271316 dz2 : 1.927258 d : 8.978962 dxz : 1.874818 dyz : 1.835162 dx2y2 : 2.032840 dxy : 1.308884 f0 : 0.008366 f : 0.059939 f+1 : 0.005781 f-1 : 0.002588 f+2 : 0.010570 f-2 : 0.013452 f+3 : 0.008655 f-3 : 0.010527 g0 : 0.000014 g : 0.000102 g+1 : 0.000016 g-1 : 0.000012 g+2 : 0.000012 g-2 : 0.000013 g+3 : 0.000010 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-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 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 : 0.779659 -0.000000 Fragment 1 : -0.779659 0.000000 ---------------------------- LOEWDIN FRAGMENT BOND ORDERS ---------------------------- 0 1 0 96.815192 5.195027 1 5.195027 217.893771 ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 S : 0.376305 0.000000 1 S : 0.010399 0.000000 2 S : 0.022260 -0.000000 3 S : 0.382870 -0.000000 4 S : -0.012175 -0.000000 5 N : 0.441953 0.000000 6 N : 0.405223 -0.000000 7 N : 0.441096 -0.000000 8 C : 0.181967 0.000000 9 C : 0.049924 -0.000000 10 C : 0.039376 -0.000000 11 C : 0.150162 -0.000000 12 C : 0.022911 0.000000 13 C : 0.078305 -0.000000 14 C : 0.162313 -0.000000 15 C : 0.051928 -0.000000 16 C : 0.068873 0.000000 17 H : -0.066906 0.000000 18 H : -0.041915 0.000000 19 H : -0.060590 -0.000000 20 H : -0.036225 0.000000 21 H : -0.048194 0.000000 22 H : -0.055842 0.000000 23 H : -0.041960 -0.000000 24 H : -0.069208 0.000000 25 H : -0.052295 0.000000 26 H : -0.042341 0.000000 27 H : -0.026076 -0.000000 28 H : -0.048765 0.000000 29 H : -0.055833 -0.000000 30 H : -0.040529 0.000000 31 H : -0.053505 0.000000 32 H : -0.043638 0.000000 33 H : -0.064363 -0.000000 34 H : -0.019899 0.000000 35 H : -0.043554 -0.000000 36 H : -0.053005 -0.000000 37 H : -0.040986 0.000000 38 Ni: -1.868062 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 S s : 5.215503 s : 5.215503 pz : 3.457893 p : 9.888892 px : 3.069773 py : 3.361226 dz2 : 0.041882 d : 0.396060 dxz : 0.100230 dyz : 0.041622 dx2y2 : 0.122691 dxy : 0.089636 f0 : 0.010106 f : 0.113838 f+1 : 0.015533 f-1 : 0.004469 f+2 : 0.016852 f-2 : 0.017461 f+3 : 0.022972 f-3 : 0.026445 g0 : 0.000797 g : 0.009402 g+1 : 0.001091 g-1 : 0.000433 g+2 : 0.000841 g-2 : 0.000594 g+3 : 0.001437 g-3 : 0.001301 g+4 : 0.001607 g-4 : 0.001300 1 S s : 5.306727 s : 5.306727 pz : 3.356459 p : 9.827173 px : 3.119887 py : 3.350827 dz2 : 0.126900 d : 0.662523 dxz : 0.162382 dyz : 0.099754 dx2y2 : 0.104375 dxy : 0.169113 f0 : 0.019180 f : 0.180211 f+1 : 0.034482 f-1 : 0.022665 f+2 : 0.029399 f-2 : 0.029030 f+3 : 0.022651 f-3 : 0.022805 g0 : 0.000937 g : 0.012967 g+1 : 0.001137 g-1 : 0.001349 g+2 : 0.001890 g-2 : 0.001368 g+3 : 0.001740 g-3 : 0.002028 g+4 : 0.001225 g-4 : 0.001293 2 S s : 5.363246 s : 5.363246 pz : 3.482961 p : 9.918625 px : 3.201693 py : 3.233971 dz2 : 0.095053 d : 0.535633 dxz : 0.104520 dyz : 0.087646 dx2y2 : 0.087515 dxy : 0.160899 f0 : 0.012487 f : 0.149403 f+1 : 0.024440 f-1 : 0.014431 f+2 : 0.020408 f-2 : 0.023263 f+3 : 0.032219 f-3 : 0.022155 g0 : 0.000851 g : 0.010834 g+1 : 0.001538 g-1 : 0.000674 g+2 : 0.001247 g-2 : 0.001251 g+3 : 0.001838 g-3 : 0.001058 g+4 : 0.001263 g-4 : 0.001114 3 S s : 5.191808 s : 5.191808 pz : 3.306262 p : 9.815336 px : 3.143690 py : 3.365384 dz2 : 0.103042 d : 0.465974 dxz : 0.119864 dyz : 0.058477 dx2y2 : 0.089600 dxy : 0.094991 f0 : 0.015029 f : 0.133175 f+1 : 0.034054 f-1 : 0.010577 f+2 : 0.020268 f-2 : 0.022687 f+3 : 0.015904 f-3 : 0.014656 g0 : 0.000717 g : 0.010838 g+1 : 0.002220 g-1 : 0.000491 g+2 : 0.001215 g-2 : 0.001333 g+3 : 0.001356 g-3 : 0.001672 g+4 : 0.000794 g-4 : 0.001039 4 S s : 5.405889 s : 5.405889 pz : 3.481778 p : 9.953310 px : 3.413232 py : 3.058299 dz2 : 0.099805 d : 0.497821 dxz : 0.057558 dyz : 0.106713 dx2y2 : 0.117586 dxy : 0.116160 f0 : 0.013715 f : 0.144557 f+1 : 0.017285 f-1 : 0.019944 f+2 : 0.019765 f-2 : 0.024470 f+3 : 0.027869 f-3 : 0.021510 g0 : 0.000843 g : 0.010598 g+1 : 0.000837 g-1 : 0.001136 g+2 : 0.000613 g-2 : 0.001854 g+3 : 0.001735 g-3 : 0.001351 g+4 : 0.001038 g-4 : 0.001190 5 N s : 2.738402 s : 2.738402 pz : 1.043771 p : 3.315886 px : 1.123216 py : 1.148899 dz2 : 0.090856 d : 0.425022 dxz : 0.102329 dyz : 0.086415 dx2y2 : 0.064765 dxy : 0.080656 f0 : 0.009590 f : 0.075932 f+1 : 0.013879 f-1 : 0.012181 f+2 : 0.013198 f-2 : 0.010986 f+3 : 0.007018 f-3 : 0.009079 g0 : 0.000327 g : 0.002805 g+1 : 0.000327 g-1 : 0.000216 g+2 : 0.000419 g-2 : 0.000432 g+3 : 0.000289 g-3 : 0.000327 g+4 : 0.000264 g-4 : 0.000205 6 N s : 2.736691 s : 2.736691 pz : 1.155372 p : 3.355283 px : 1.152575 py : 1.047336 dz2 : 0.082932 d : 0.425450 dxz : 0.075249 dyz : 0.079216 dx2y2 : 0.083684 dxy : 0.104369 f0 : 0.013116 f : 0.074268 f+1 : 0.005879 f-1 : 0.011250 f+2 : 0.005941 f-2 : 0.013723 f+3 : 0.009549 f-3 : 0.014811 g0 : 0.000410 g : 0.003084 g+1 : 0.000294 g-1 : 0.000321 g+2 : 0.000250 g-2 : 0.000431 g+3 : 0.000335 g-3 : 0.000233 g+4 : 0.000401 g-4 : 0.000409 7 N s : 2.739344 s : 2.739344 pz : 1.084887 p : 3.316161 px : 1.156013 py : 1.075261 dz2 : 0.068897 d : 0.424605 dxz : 0.091582 dyz : 0.105880 dx2y2 : 0.075291 dxy : 0.082955 f0 : 0.008347 f : 0.076007 f+1 : 0.009033 f-1 : 0.014916 f+2 : 0.013168 f-2 : 0.011899 f+3 : 0.009956 f-3 : 0.008687 g0 : 0.000141 g : 0.002787 g+1 : 0.000317 g-1 : 0.000388 g+2 : 0.000344 g-2 : 0.000332 g+3 : 0.000373 g-3 : 0.000395 g+4 : 0.000304 g-4 : 0.000193 8 C s : 2.547822 s : 2.547822 pz : 0.913675 p : 2.671162 px : 0.921459 py : 0.836028 dz2 : 0.080047 d : 0.481695 dxz : 0.099125 dyz : 0.088079 dx2y2 : 0.072835 dxy : 0.141609 f0 : 0.009118 f : 0.109582 f+1 : 0.010725 f-1 : 0.018856 f+2 : 0.017263 f-2 : 0.015432 f+3 : 0.014805 f-3 : 0.023383 g0 : 0.000689 g : 0.007772 g+1 : 0.000396 g-1 : 0.000743 g+2 : 0.000314 g-2 : 0.001058 g+3 : 0.001000 g-3 : 0.001498 g+4 : 0.001177 g-4 : 0.000896 9 C s : 2.543945 s : 2.543945 pz : 0.805007 p : 2.628776 px : 0.927119 py : 0.896650 dz2 : 0.145808 d : 0.619474 dxz : 0.135559 dyz : 0.126451 dx2y2 : 0.050994 dxy : 0.160661 f0 : 0.029900 f : 0.147616 f+1 : 0.023890 f-1 : 0.030770 f+2 : 0.019583 f-2 : 0.019955 f+3 : 0.009424 f-3 : 0.014093 g0 : 0.001981 g : 0.010266 g+1 : 0.001519 g-1 : 0.001365 g+2 : 0.001380 g-2 : 0.001826 g+3 : 0.000447 g-3 : 0.000918 g+4 : 0.000618 g-4 : 0.000211 10 C s : 2.540488 s : 2.540488 pz : 0.923028 p : 2.630400 px : 0.870088 py : 0.837283 dz2 : 0.103722 d : 0.623703 dxz : 0.090938 dyz : 0.126757 dx2y2 : 0.139013 dxy : 0.163274 f0 : 0.017856 f : 0.155324 f+1 : 0.012769 f-1 : 0.019990 f+2 : 0.013799 f-2 : 0.028610 f+3 : 0.023519 f-3 : 0.038780 g0 : 0.000623 g : 0.010709 g+1 : 0.000865 g-1 : 0.001283 g+2 : 0.000609 g-2 : 0.001131 g+3 : 0.001114 g-3 : 0.001097 g+4 : 0.001805 g-4 : 0.002182 11 C s : 2.550227 s : 2.550227 pz : 0.828194 p : 2.683940 px : 0.908499 py : 0.947247 dz2 : 0.149543 d : 0.492696 dxz : 0.131100 dyz : 0.070030 dx2y2 : 0.043554 dxy : 0.098470 f0 : 0.031008 f : 0.114527 f+1 : 0.020717 f-1 : 0.016873 f+2 : 0.016296 f-2 : 0.015868 f+3 : 0.006671 f-3 : 0.007094 g0 : 0.002047 g : 0.008447 g+1 : 0.001843 g-1 : 0.000583 g+2 : 0.001183 g-2 : 0.001417 g+3 : 0.000504 g-3 : 0.000606 g+4 : 0.000100 g-4 : 0.000164 12 C s : 2.539790 s : 2.539790 pz : 0.885039 p : 2.629501 px : 0.922326 py : 0.822135 dz2 : 0.129871 d : 0.642686 dxz : 0.128698 dyz : 0.124874 dx2y2 : 0.084509 dxy : 0.174733 f0 : 0.022015 f : 0.154030 f+1 : 0.015741 f-1 : 0.033571 f+2 : 0.019253 f-2 : 0.018096 f+3 : 0.021067 f-3 : 0.024287 g0 : 0.001583 g : 0.011082 g+1 : 0.000566 g-1 : 0.001459 g+2 : 0.001041 g-2 : 0.001507 g+3 : 0.001051 g-3 : 0.000849 g+4 : 0.001949 g-4 : 0.001078 13 C s : 2.540777 s : 2.540777 pz : 0.854402 p : 2.621286 px : 0.846557 py : 0.920327 dz2 : 0.165479 d : 0.600578 dxz : 0.145879 dyz : 0.086923 dx2y2 : 0.079554 dxy : 0.122743 f0 : 0.024079 f : 0.149112 f+1 : 0.033326 f-1 : 0.021936 f+2 : 0.021816 f-2 : 0.023169 f+3 : 0.009312 f-3 : 0.015474 g0 : 0.001357 g : 0.009942 g+1 : 0.001722 g-1 : 0.000959 g+2 : 0.001255 g-2 : 0.001449 g+3 : 0.001150 g-3 : 0.001254 g+4 : 0.000268 g-4 : 0.000527 14 C s : 2.548704 s : 2.548704 pz : 0.901682 p : 2.678311 px : 0.943458 py : 0.833172 dz2 : 0.033234 d : 0.492426 dxz : 0.135044 dyz : 0.137698 dx2y2 : 0.091284 dxy : 0.095166 f0 : 0.011724 f : 0.110402 f+1 : 0.006449 f-1 : 0.022553 f+2 : 0.019553 f-2 : 0.016516 f+3 : 0.015089 f-3 : 0.018517 g0 : 0.000857 g : 0.007844 g+1 : 0.000241 g-1 : 0.000842 g+2 : 0.000909 g-2 : 0.000741 g+3 : 0.001092 g-3 : 0.001492 g+4 : 0.000929 g-4 : 0.000741 15 C s : 2.537562 s : 2.537562 pz : 0.852219 p : 2.612425 px : 0.914194 py : 0.846012 dz2 : 0.070207 d : 0.635525 dxz : 0.183019 dyz : 0.145920 dx2y2 : 0.126563 dxy : 0.109816 f0 : 0.016065 f : 0.151992 f+1 : 0.012479 f-1 : 0.034143 f+2 : 0.026478 f-2 : 0.025718 f+3 : 0.016046 f-3 : 0.021062 g0 : 0.000868 g : 0.010568 g+1 : 0.000377 g-1 : 0.001541 g+2 : 0.001422 g-2 : 0.001519 g+3 : 0.001299 g-3 : 0.001830 g+4 : 0.000941 g-4 : 0.000771 16 C s : 2.536163 s : 2.536163 pz : 0.872731 p : 2.620557 px : 0.845534 py : 0.902291 dz2 : 0.067940 d : 0.610123 dxz : 0.158533 dyz : 0.148156 dx2y2 : 0.131589 dxy : 0.103906 f0 : 0.016199 f : 0.153961 f+1 : 0.020900 f-1 : 0.020031 f+2 : 0.027510 f-2 : 0.023155 f+3 : 0.025679 f-3 : 0.020486 g0 : 0.000927 g : 0.010322 g+1 : 0.001276 g-1 : 0.000544 g+2 : 0.001110 g-2 : 0.001256 g+3 : 0.001833 g-3 : 0.001412 g+4 : 0.001271 g-4 : 0.000693 17 H s : 0.802580 s : 0.802580 pz : 0.054136 p : 0.191389 px : 0.069133 py : 0.068120 dz2 : 0.004905 d : 0.064364 dxz : 0.012819 dyz : 0.012887 dx2y2 : 0.019897 dxy : 0.013857 f0 : 0.001093 f : 0.008573 f+1 : 0.000512 f-1 : 0.000681 f+2 : 0.000506 f-2 : 0.001928 f+3 : 0.001916 f-3 : 0.001935 18 H s : 0.779496 s : 0.779496 pz : 0.080885 p : 0.188860 px : 0.058298 py : 0.049677 dz2 : 0.020383 d : 0.064817 dxz : 0.017699 dyz : 0.015026 dx2y2 : 0.004152 dxy : 0.007556 f0 : 0.002325 f : 0.008742 f+1 : 0.001881 f-1 : 0.001545 f+2 : 0.001210 f-2 : 0.001395 f+3 : 0.000151 f-3 : 0.000235 19 H s : 0.782149 s : 0.782149 pz : 0.071511 p : 0.203129 px : 0.080297 py : 0.051321 dz2 : 0.015525 d : 0.066429 dxz : 0.012822 dyz : 0.010371 dx2y2 : 0.013093 dxy : 0.014618 f0 : 0.000826 f : 0.008883 f+1 : 0.001760 f-1 : 0.000828 f+2 : 0.001587 f-2 : 0.001592 f+3 : 0.001249 f-3 : 0.001041 20 H s : 0.763940 s : 0.763940 pz : 0.052835 p : 0.196309 px : 0.085955 py : 0.057519 dz2 : 0.013090 d : 0.067017 dxz : 0.014169 dyz : 0.008594 dx2y2 : 0.013445 dxy : 0.017719 f0 : 0.000601 f : 0.008958 f+1 : 0.001844 f-1 : 0.000773 f+2 : 0.001413 f-2 : 0.001530 f+3 : 0.001626 f-3 : 0.001171 21 H s : 0.786062 s : 0.786062 pz : 0.041595 p : 0.188315 px : 0.072070 py : 0.074649 dz2 : 0.004805 d : 0.065083 dxz : 0.010740 dyz : 0.011139 dx2y2 : 0.023965 dxy : 0.014434 f0 : 0.001015 f : 0.008734 f+1 : 0.000514 f-1 : 0.000590 f+2 : 0.000355 f-2 : 0.001693 f+3 : 0.002250 f-3 : 0.002318 22 H s : 0.775909 s : 0.775909 pz : 0.067682 p : 0.202144 px : 0.082927 py : 0.051534 dz2 : 0.013320 d : 0.068704 dxz : 0.016269 dyz : 0.006133 dx2y2 : 0.014961 dxy : 0.018022 f0 : 0.000554 f : 0.009085 f+1 : 0.002228 f-1 : 0.000468 f+2 : 0.001201 f-2 : 0.001148 f+3 : 0.001712 f-3 : 0.001773 23 H s : 0.776389 s : 0.776389 pz : 0.088315 p : 0.190454 px : 0.051158 py : 0.050980 dz2 : 0.018523 d : 0.066205 dxz : 0.021147 dyz : 0.018891 dx2y2 : 0.002738 dxy : 0.004907 f0 : 0.002262 f : 0.008913 f+1 : 0.002326 f-1 : 0.002074 f+2 : 0.000810 f-2 : 0.001265 f+3 : 0.000121 f-3 : 0.000055 24 H s : 0.808192 s : 0.808192 pz : 0.069907 p : 0.189867 px : 0.061904 py : 0.058055 dz2 : 0.018455 d : 0.062832 dxz : 0.013672 dyz : 0.012316 dx2y2 : 0.008365 dxy : 0.010024 f0 : 0.001763 f : 0.008318 f+1 : 0.001556 f-1 : 0.000893 f+2 : 0.001585 f-2 : 0.001542 f+3 : 0.000650 f-3 : 0.000327 25 H s : 0.788294 s : 0.788294 pz : 0.045672 p : 0.190101 px : 0.056810 py : 0.087619 dz2 : 0.006548 d : 0.065156 dxz : 0.005258 dyz : 0.016803 dx2y2 : 0.015994 dxy : 0.020554 f0 : 0.000865 f : 0.008742 f+1 : 0.000343 f-1 : 0.001164 f+2 : 0.000940 f-2 : 0.001253 f+3 : 0.001923 f-3 : 0.002255 26 H s : 0.780426 s : 0.780426 pz : 0.043063 p : 0.188672 px : 0.076133 py : 0.069477 dz2 : 0.005244 d : 0.064625 dxz : 0.014460 dyz : 0.007158 dx2y2 : 0.023846 dxy : 0.013916 f0 : 0.001000 f : 0.008618 f+1 : 0.000665 f-1 : 0.000540 f+2 : 0.000384 f-2 : 0.001502 f+3 : 0.002489 f-3 : 0.002039 27 H s : 0.759723 s : 0.759723 pz : 0.050206 p : 0.190755 px : 0.079323 py : 0.061225 dz2 : 0.006075 d : 0.066700 dxz : 0.015216 dyz : 0.009086 dx2y2 : 0.021642 dxy : 0.014682 f0 : 0.001063 f : 0.008899 f+1 : 0.000763 f-1 : 0.000711 f+2 : 0.000135 f-2 : 0.001939 f+3 : 0.002287 f-3 : 0.002000 28 H s : 0.789004 s : 0.789004 pz : 0.062855 p : 0.187484 px : 0.076098 py : 0.048532 dz2 : 0.017264 d : 0.063774 dxz : 0.012639 dyz : 0.007570 dx2y2 : 0.012453 dxy : 0.013848 f0 : 0.000983 f : 0.008504 f+1 : 0.002061 f-1 : 0.000496 f+2 : 0.001304 f-2 : 0.001506 f+3 : 0.001253 f-3 : 0.000901 29 H s : 0.770672 s : 0.770672 pz : 0.051691 p : 0.206248 px : 0.078112 py : 0.076445 dz2 : 0.006482 d : 0.069746 dxz : 0.017007 dyz : 0.007057 dx2y2 : 0.024840 dxy : 0.014359 f0 : 0.001063 f : 0.009167 f+1 : 0.000935 f-1 : 0.000611 f+2 : 0.000491 f-2 : 0.001577 f+3 : 0.002726 f-3 : 0.001765 30 H s : 0.770392 s : 0.770392 pz : 0.050152 p : 0.193339 px : 0.052725 py : 0.090462 dz2 : 0.007911 d : 0.067700 dxz : 0.004336 dyz : 0.017992 dx2y2 : 0.015489 dxy : 0.021972 f0 : 0.000785 f : 0.009097 f+1 : 0.000330 f-1 : 0.001595 f+2 : 0.001012 f-2 : 0.001057 f+3 : 0.002320 f-3 : 0.001999 31 H s : 0.784440 s : 0.784440 pz : 0.068719 p : 0.194162 px : 0.060186 py : 0.065257 dz2 : 0.012856 d : 0.066091 dxz : 0.013448 dyz : 0.014289 dx2y2 : 0.013324 dxy : 0.012175 f0 : 0.000658 f : 0.008812 f+1 : 0.000649 f-1 : 0.001963 f+2 : 0.001828 f-2 : 0.001767 f+3 : 0.000981 f-3 : 0.000966 32 H s : 0.780217 s : 0.780217 pz : 0.064149 p : 0.189247 px : 0.078459 py : 0.046640 dz2 : 0.014663 d : 0.065377 dxz : 0.015173 dyz : 0.011017 dx2y2 : 0.013050 dxy : 0.011474 f0 : 0.000636 f : 0.008797 f+1 : 0.002407 f-1 : 0.000608 f+2 : 0.001673 f-2 : 0.001604 f+3 : 0.000935 f-3 : 0.000935 33 H s : 0.800063 s : 0.800063 pz : 0.062818 p : 0.191139 px : 0.076738 py : 0.051583 dz2 : 0.012981 d : 0.064543 dxz : 0.015403 dyz : 0.009936 dx2y2 : 0.012481 dxy : 0.013743 f0 : 0.000483 f : 0.008617 f+1 : 0.002306 f-1 : 0.000567 f+2 : 0.001504 f-2 : 0.001561 f+3 : 0.001053 f-3 : 0.001143 34 H s : 0.756359 s : 0.756359 pz : 0.063584 p : 0.188075 px : 0.077605 py : 0.046886 dz2 : 0.015337 d : 0.066508 dxz : 0.016118 dyz : 0.011396 dx2y2 : 0.010262 dxy : 0.013395 f0 : 0.000760 f : 0.008956 f+1 : 0.002487 f-1 : 0.000616 f+2 : 0.001482 f-2 : 0.001932 f+3 : 0.000663 f-3 : 0.001016 35 H s : 0.783548 s : 0.783548 pz : 0.059081 p : 0.186575 px : 0.077315 py : 0.050179 dz2 : 0.011569 d : 0.064719 dxz : 0.015612 dyz : 0.010004 dx2y2 : 0.015555 dxy : 0.011978 f0 : 0.000463 f : 0.008712 f+1 : 0.002164 f-1 : 0.000532 f+2 : 0.001605 f-2 : 0.001504 f+3 : 0.001358 f-3 : 0.001084 36 H s : 0.768100 s : 0.768100 pz : 0.068114 p : 0.205690 px : 0.078623 py : 0.058952 dz2 : 0.012844 d : 0.069960 dxz : 0.015904 dyz : 0.010729 dx2y2 : 0.014103 dxy : 0.016380 f0 : 0.000556 f : 0.009255 f+1 : 0.002281 f-1 : 0.000284 f+2 : 0.001491 f-2 : 0.001964 f+3 : 0.001187 f-3 : 0.001492 37 H s : 0.771266 s : 0.771266 pz : 0.069484 p : 0.193153 px : 0.050462 py : 0.073207 dz2 : 0.017095 d : 0.067460 dxz : 0.013167 dyz : 0.014219 dx2y2 : 0.010410 dxy : 0.012569 f0 : 0.000971 f : 0.009106 f+1 : 0.000785 f-1 : 0.002367 f+2 : 0.001462 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0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 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 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 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 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 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 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 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 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 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 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 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 16.0543 16.0000 -0.0543 2.2857 2.2857 -0.0000 1 S 16.0188 16.0000 -0.0188 2.4360 2.4360 -0.0000 2 S 16.0658 16.0000 -0.0658 2.2270 2.2270 -0.0000 3 S 16.0166 16.0000 -0.0166 2.2997 2.2997 -0.0000 4 S 16.0693 16.0000 -0.0693 2.1720 2.1720 -0.0000 5 N 7.5113 7.0000 -0.5113 3.6967 3.6967 -0.0000 6 N 7.4570 7.0000 -0.4570 3.2118 3.2118 -0.0000 7 N 7.5523 7.0000 -0.5523 3.7043 3.7043 -0.0000 8 C 6.0433 6.0000 -0.0433 3.9195 3.9195 0.0000 9 C 6.0960 6.0000 -0.0960 3.8041 3.8041 0.0000 10 C 6.0927 6.0000 -0.0927 3.7104 3.7104 -0.0000 11 C 6.0244 6.0000 -0.0244 3.9712 3.9712 0.0000 12 C 6.1133 6.0000 -0.1133 3.8583 3.8583 -0.0000 13 C 6.1568 6.0000 -0.1568 3.6957 3.6957 0.0000 14 C 6.0746 6.0000 -0.0746 3.9567 3.9567 0.0000 15 C 6.0016 6.0000 -0.0016 3.9118 3.9118 -0.0000 16 C 6.1922 6.0000 -0.1922 3.7713 3.7713 -0.0000 17 H 0.9019 1.0000 0.0981 1.0162 1.0162 0.0000 18 H 0.8810 1.0000 0.1190 0.9456 0.9456 -0.0000 19 H 0.8486 1.0000 0.1514 0.9796 0.9796 0.0000 20 H 0.7222 1.0000 0.2778 0.8349 0.8349 0.0000 21 H 0.9051 1.0000 0.0949 1.0647 1.0647 -0.0000 22 H 0.7638 1.0000 0.2362 0.8948 0.8948 -0.0000 23 H 0.8700 1.0000 0.1300 1.0453 1.0453 -0.0000 24 H 0.9136 1.0000 0.0864 1.0084 1.0084 0.0000 25 H 0.8776 1.0000 0.1224 0.9408 0.9408 0.0000 26 H 0.8996 1.0000 0.1004 0.9743 0.9743 -0.0000 27 H 0.7642 1.0000 0.2358 0.8687 0.8687 0.0000 28 H 0.9089 1.0000 0.0911 1.0573 1.0573 0.0000 29 H 0.7258 1.0000 0.2742 0.8577 0.8577 0.0000 30 H 0.8313 1.0000 0.1687 1.0231 1.0231 0.0000 31 H 0.8708 1.0000 0.1292 0.9491 0.9491 0.0000 32 H 0.8607 1.0000 0.1393 0.9680 0.9680 0.0000 33 H 0.8730 1.0000 0.1270 0.9956 0.9956 0.0000 34 H 0.8179 1.0000 0.1821 0.9041 0.9041 -0.0000 35 H 0.9055 1.0000 0.0945 1.0353 1.0353 -0.0000 36 H 0.7267 1.0000 0.2733 0.8701 0.8701 0.0000 37 H 0.8300 1.0000 0.1700 1.0149 1.0149 -0.0000 38 Ni 28.7615 28.0000 -0.7615 4.3048 4.3048 -0.0000 Mayer bond orders larger than 0.100000 B( 0-S , 1-S ) : 0.9821 B( 0-S , 38-Ni) : 1.1376 B( 1-S , 4-S ) : 1.1251 B( 1-S , 38-Ni) : 0.1918 B( 2-S , 3-S ) : 1.0632 B( 2-S , 4-S ) : 0.7613 B( 2-S , 38-Ni) : 0.2682 B( 3-S , 4-S ) : 0.1114 B( 3-S , 38-Ni) : 1.0315 B( 5-N , 8-C ) : 1.1666 B( 5-N , 9-C ) : 0.9059 B( 5-N , 16-C ) : 0.8698 B( 5-N , 38-Ni) : 0.3654 B( 6-N , 10-C ) : 0.8118 B( 6-N , 11-C ) : 1.1099 B( 6-N , 12-C ) : 0.9157 B( 6-N , 38-Ni) : 0.1714 B( 7-N , 13-C ) : 0.8556 B( 7-N , 14-C ) : 1.1916 B( 7-N , 15-C ) : 0.9082 B( 7-N , 38-Ni) : 0.3724 B( 8-C , 17-H ) : 0.9056 B( 8-C , 18-H ) : 0.9098 B( 8-C , 19-H ) : 0.8893 B( 9-C , 10-C ) : 0.9407 B( 9-C , 20-H ) : 0.8581 B( 9-C , 21-H ) : 0.9245 B( 10-C , 22-H ) : 0.8689 B( 10-C , 23-H ) : 0.9186 B( 11-C , 24-H ) : 0.9237 B( 11-C , 25-H ) : 0.8955 B( 11-C , 26-H ) : 0.9275 B( 12-C , 13-C ) : 0.9692 B( 12-C , 27-H ) : 0.8666 B( 12-C , 28-H ) : 0.9416 B( 13-C , 29-H ) : 0.8163 B( 13-C , 30-H ) : 0.8993 B( 13-C , 38-Ni) : 0.1107 B( 14-C , 31-H ) : 0.9016 B( 14-C , 32-H ) : 0.9144 B( 14-C , 33-H ) : 0.8959 B( 15-C , 16-C ) : 1.0061 B( 15-C , 34-H ) : 0.8916 B( 15-C , 35-H ) : 0.9014 B( 15-C , 38-Ni) : 0.1060 B( 16-C , 36-H ) : 0.8281 B( 16-C , 37-H ) : 0.8929 ------------------- 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 = 1764 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 : 5.6250 2 : -5.6250 5.6250 Seff(A) -------------------------- 1 : -0.0000 1.9238 2 : 0.0000 1.9238 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 11 min 17 sec Total time .... 677.602 sec Sum of individual times .... 660.245 sec ( 97.4%) SCF preparation .... 2.077 sec ( 0.3%) Fock matrix formation .... 488.004 sec ( 72.0%) Startup .... 3.403 sec ( 0.7% of F) Split-RI-J .... 108.549 sec ( 22.2% of F) XC integration .... 351.419 sec ( 72.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 12.042 sec ( 3.4% of XC) Density eval. .... 157.672 sec ( 44.9% of XC) XC-Functional eval. .... 1.738 sec ( 0.5% of XC) XC-Potential eval. .... 140.572 sec ( 40.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 23.450 sec ( 3.5%) Total Energy calculation .... 5.764 sec ( 0.9%) Population analysis .... 3.034 sec ( 0.4%) Orbital Transformation .... 16.175 sec ( 2.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 121.574 sec ( 17.9%) SOSCF solution .... 0.000 sec ( 0.0%) NR solution .... 0.167 sec ( 0.0%) Finished LeanSCF after 678.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 278.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -4019.162733296261 ------------------------- -------------------- ************************************************************ * 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 ... 1764 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 : -4019.1627332962607397 Eh Basis : AO X Y Z Electronic contribution: -35.485791885 -0.995296959 -0.366399013 Nuclear contribution : 39.975691658 1.259841387 -0.157596387 ----------------------------------------- Total Dipole Moment : 4.489899773 0.264544428 -0.523995400 ----------------------------------------- Magnitude (a.u.) : 4.528107210 Magnitude (Debye) : 11.509533850 -------------------- 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.] : -4.489244 0.261705 -0.530990 x,y,z [Debye]: -11.410752 0.665202 -1.349669 Dipole moment calculation done in 0.1 sec Maximum memory used throughout the entire PROP-calculation: 271.2 MB -------------------------------------------------------------------------------- EDA-NOCV -------------------------------------------------------------------------------- ------------------------ Calculation on Fragments ------------------------ Writing fragment input files: N3NiS5_frag1.inp N3NiS5_frag2.inp SPC Fragment 1 .... done ( 179.365 sec) SPC Fragment 2 .... done ( 652.761 sec) Total time for Fragments 832.126 sec Maximum memory used throughout the entire EDA-calculation: 48.2 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 -0.2128020628 -133.54 Orbital Energy -0.5059788427 -317.51 Electrostatic Energy -0.4536548325 -284.67 Pauli Energy 0.9777869302 613.57 Delta E^0(XC) -0.3149811602 -197.65 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) -------------------------------------------------------------------------------- -0.9471711541 0.9471711541 -189.80 -222.77 32.97 -0.7137350416 0.7137350416 -59.65 -2603.37 2543.72 -0.1234800147 0.1234800147 -4.16 -198.90 194.73 -0.1120639517 0.1120639517 -3.65 -132.94 129.28 -0.1093953606 0.1093953606 -3.54 -212.24 208.69 -0.1052644938 0.1052644938 -2.69 -101.10 98.41 -0.0807036395 0.0807036395 -2.17 -97.57 95.41 -0.0747575049 0.0747575049 -2.13 -59.37 57.24 -0.0642613337 0.0642613337 -1.72 -141.77 140.05 -0.0458286897 0.0458286897 -0.73 -33.01 32.28 -0.0367880022 0.0367880022 -0.42 -24.86 24.44 -0.0318337767 0.0318337767 -0.36 -19.79 19.43 -0.0265637832 0.0265637832 -0.16 -20.05 19.90 -0.0243691008 0.0243691008 -0.18 -12.56 12.38 -0.0198160732 0.0198160732 -0.12 -22.48 22.35 -0.0179046129 0.0179046129 -0.09 -10.88 10.79 -0.0163469505 0.0163469505 -0.12 -5.63 5.52 -0.0154945472 0.0154945472 -0.11 -11.86 11.75 -0.0137535816 0.0137535816 -0.06 -13.75 13.69 -0.0122608293 0.0122608293 -0.05 -6.24 6.18 -0.0118705593 0.0118705593 -0.07 -0.22 0.15 -0.0116457792 0.0116457792 -0.04 -11.01 10.97 -0.0108884357 0.0108884357 -0.04 -4.77 4.73 -0.0093006999 0.0093006999 -0.05 -2.87 2.82 -0.0082424504 0.0082424504 -0.03 -1.02 0.99 -0.0080094708 0.0080094708 -0.02 -3.39 3.37 -0.0075339377 0.0075339377 -0.02 1.58 -1.60 -0.0071087820 0.0071087820 -0.02 0.11 -0.12 -0.0065479725 0.0065479725 -0.01 -1.21 1.20 -0.0061523912 0.0061523912 -0.00 1.14 -1.14 -0.0060807908 0.0060807908 -0.01 -0.18 0.17 -0.0058151649 0.0058151649 -0.01 -3.75 3.74 -0.0055024277 0.0055024277 -0.01 1.27 -1.28 -0.0053590817 0.0053590817 -0.01 0.06 -0.06 -0.0052014343 0.0052014343 -0.01 0.77 -0.77 -0.0046325596 0.0046325596 -0.00 0.30 -0.30 -0.0045410034 0.0045410034 -0.00 0.59 -0.59 -0.0041647977 0.0041647977 -0.00 1.10 -1.10 -0.0037503716 0.0037503716 -0.00 0.62 -0.62 -0.0034870294 0.0034870294 -0.00 -2.48 2.48 -0.0033418431 0.0033418431 0.00 1.48 -1.48 -0.0033019310 0.0033019310 0.00 2.58 -2.57 -0.0031271876 0.0031271876 0.01 3.95 -3.94 -0.0026677836 0.0026677836 0.01 4.73 -4.73 -0.0024678287 0.0024678287 0.01 8.58 -8.57 -0.0024314181 0.0024314181 0.00 1.47 -1.47 -0.0023520321 0.0023520321 0.00 1.08 -1.08 -0.0022324944 0.0022324944 0.00 1.96 -1.96 -0.0019210369 0.0019210369 -0.01 -10.21 10.20 -0.0017259368 0.0017259368 -0.00 0.14 -0.14 -0.0016199523 0.0016199523 0.00 -0.39 0.40 -0.0015052885 0.0015052885 0.00 -1.03 1.04 -0.0013639919 0.0013639919 -0.00 0.34 -0.34 -0.0013324180 0.0013324180 -0.00 0.19 -0.19 -0.0012374585 0.0012374585 -0.00 11.13 -11.14 -0.0011750169 0.0011750169 -0.00 0.26 -0.26 -0.0010961267 0.0010961267 0.00 0.52 -0.52 -0.0009799466 0.0009799466 -0.00 0.36 -0.36 -0.0009367398 0.0009367398 -0.00 0.18 -0.18 -0.0009113581 0.0009113581 -0.00 7.39 -7.39 -0.0008203916 0.0008203916 -0.00 2.05 -2.05 -0.0007764247 0.0007764247 -0.00 0.44 -0.44 -0.0007429997 0.0007429997 -0.00 1.20 -1.20 -0.0007093138 0.0007093138 -0.00 0.15 -0.15 -0.0006828557 0.0006828557 -0.00 1.09 -1.09 -0.0006500478 0.0006500478 0.00 2.82 -2.82 -0.0006375025 0.0006375025 0.00 25.81 -25.81 -0.0005938452 0.0005938452 -0.00 1.61 -1.61 -0.0005864292 0.0005864292 -0.00 1.91 -1.91 -0.0005684467 0.0005684467 0.00 11.68 -11.67 -0.0004761690 0.0004761690 -0.00 3.63 -3.63 -0.0004495390 0.0004495390 0.00 5.49 -5.49 -0.0004358297 0.0004358297 -0.00 2.16 -2.16 -0.0002603280 0.0002603280 -0.00 0.68 -0.68 -0.0002414185 0.0002414185 -0.00 -2.26 2.26 -0.0002357066 0.0002357066 -0.00 -1.87 1.87 -0.0001848553 0.0001848553 -0.00 0.82 -0.82 -0.0001459799 0.0001459799 0.00 0.67 -0.67 -0.0001424649 0.0001424649 0.00 0.66 -0.66 -0.0001398714 0.0001398714 0.00 2.23 -2.23 -0.0001268123 0.0001268123 -0.00 -0.83 0.83 -0.0001240508 0.0001240508 -0.00 -0.11 0.11 -0.0001108472 0.0001108472 0.00 0.54 -0.54 -0.0001020294 0.0001020294 -0.00 -0.99 0.99 -0.0000883838 0.0000883838 -0.00 -0.16 0.16 -0.0000863168 0.0000863168 0.00 -0.04 0.04 -0.0000672866 0.0000672866 -0.00 -0.37 0.37 -0.0000644803 0.0000644803 0.00 -0.17 0.17 -0.0000588786 0.0000588786 0.00 -0.07 0.07 -0.0000537521 0.0000537521 0.00 -0.02 0.02 -0.0000442700 0.0000442700 -0.00 -4.15 4.15 -0.0000415901 0.0000415901 0.00 0.00 -0.00 -0.0000384539 0.0000384539 -0.00 -3.39 3.39 -0.0000305217 0.0000305217 0.00 -0.05 0.05 -0.0000296912 0.0000296912 0.00 0.02 -0.02 -0.0000286657 0.0000286657 0.00 0.07 -0.07 -0.0000261340 0.0000261340 0.00 -0.09 0.09 -0.0000223154 0.0000223154 -0.00 -2.82 2.82 -0.0000149706 0.0000149706 0.00 -0.02 0.02 -0.0000082329 0.0000082329 -0.00 -0.99 0.99 -0.0000050920 0.0000050920 -0.00 -2.83 2.83 -0.0000023064 0.0000023064 -0.00 -0.26 0.26 Sum_k Alpha: -272.24 -3895.52 3623.28 -------------------------------------------------------------------------------- NOCV analysis Beta -------------------------------------------------------------------------------- negative eigen. positive eigen. DE_k DT_k DV_k (e) (e) (Kcal/mol) (Kcal/mol) (Kcal/mol) -------------------------------------------------------------------------------- -0.6300821151 0.6300821151 -19.91 1554.04 -1573.95 -0.2451654809 0.2451654809 -6.54 563.64 -570.18 -0.1414129289 0.1414129289 -3.45 5.37 -8.82 -0.1277483923 0.1277483923 -4.38 -5.43 1.05 -0.1125063892 0.1125063892 -3.06 17.37 -20.43 -0.0935889404 0.0935889404 -1.23 61.35 -62.58 -0.0785347038 0.0785347038 -1.78 -26.76 24.98 -0.0735081358 0.0735081358 -1.55 -52.97 51.42 -0.0627506928 0.0627506928 -0.82 -59.91 59.09 -0.0521500728 0.0521500728 -0.60 -45.04 44.44 -0.0428427928 0.0428427928 -0.34 -33.28 32.94 -0.0405459503 0.0405459503 -0.29 -30.29 30.00 -0.0319922132 0.0319922132 -0.28 -0.36 0.08 -0.0273729775 0.0273729775 -0.17 -9.34 9.18 -0.0242972395 0.0242972395 -0.13 -20.03 19.90 -0.0223778904 0.0223778904 -0.17 -8.27 8.10 -0.0197783443 0.0197783443 -0.11 -16.21 16.10 -0.0178594366 0.0178594366 -0.07 -15.17 15.10 -0.0156143871 0.0156143871 -0.07 0.60 -0.67 -0.0145240941 0.0145240941 -0.05 -10.70 10.65 -0.0137823089 0.0137823089 -0.09 4.93 -5.02 -0.0132733386 0.0132733386 -0.04 -2.40 2.35 -0.0113764705 0.0113764705 -0.04 -0.43 0.39 -0.0106564757 0.0106564757 -0.02 5.19 -5.21 -0.0098425395 0.0098425395 -0.02 -2.99 2.97 -0.0095973395 0.0095973395 -0.03 2.28 -2.31 -0.0093564768 0.0093564768 -0.01 2.42 -2.43 -0.0085066241 0.0085066241 -0.00 4.54 -4.54 -0.0082782854 0.0082782854 -0.01 2.72 -2.73 -0.0080097277 0.0080097277 -0.01 3.77 -3.77 -0.0075001008 0.0075001008 -0.01 3.94 -3.95 -0.0069128413 0.0069128413 -0.01 5.28 -5.29 -0.0063782826 0.0063782826 0.00 14.49 -14.49 -0.0060595703 0.0060595703 -0.00 7.31 -7.31 -0.0058328496 0.0058328496 -0.01 5.41 -5.41 -0.0056436796 0.0056436796 -0.01 2.19 -2.19 -0.0052878083 0.0052878083 0.00 3.11 -3.10 -0.0046108110 0.0046108110 0.00 3.01 -3.01 -0.0044176580 0.0044176580 -0.00 -1.71 1.71 -0.0039337751 0.0039337751 0.00 3.11 -3.11 -0.0037280029 0.0037280029 0.01 7.34 -7.34 -0.0036449742 0.0036449742 0.02 15.51 -15.49 -0.0034345979 0.0034345979 0.00 4.87 -4.86 -0.0032214061 0.0032214061 0.00 5.76 -5.75 -0.0031140129 0.0031140129 0.01 14.64 -14.64 -0.0028981412 0.0028981412 0.00 5.95 -5.95 -0.0028220947 0.0028220947 0.00 3.49 -3.49 -0.0027128387 0.0027128387 0.00 1.68 -1.68 -0.0022778314 0.0022778314 0.00 0.96 -0.96 -0.0020089827 0.0020089827 -0.00 0.29 -0.29 -0.0018360425 0.0018360425 -0.00 0.12 -0.12 -0.0015849769 0.0015849769 0.00 0.42 -0.42 -0.0015083000 0.0015083000 -0.00 0.24 -0.24 -0.0014428178 0.0014428178 -0.00 0.21 -0.21 -0.0012801216 0.0012801216 -0.00 0.21 -0.21 -0.0012479103 0.0012479103 -0.00 0.57 -0.57 -0.0011540912 0.0011540912 0.00 0.36 -0.36 -0.0009847536 0.0009847536 -0.00 -9.03 9.03 -0.0009072955 0.0009072955 -0.00 -0.56 0.56 -0.0008972861 0.0008972861 -0.00 -1.60 1.59 -0.0008789997 0.0008789997 -0.00 -5.53 5.53 -0.0008577697 0.0008577697 -0.00 -0.04 0.04 -0.0008025733 0.0008025733 -0.00 -6.48 6.48 -0.0007274531 0.0007274531 -0.00 -3.44 3.44 -0.0007106539 0.0007106539 -0.00 -4.46 4.46 -0.0007090839 0.0007090839 -0.00 -8.19 8.19 -0.0006901900 0.0006901900 -0.00 -14.22 14.22 -0.0006290575 0.0006290575 -0.00 -5.48 5.48 -0.0006232462 0.0006232462 -0.00 -18.80 18.80 -0.0005924824 0.0005924824 -0.00 -0.47 0.47 -0.0005249596 0.0005249596 -0.00 -7.54 7.54 -0.0005217721 0.0005217721 -0.00 -6.89 6.89 -0.0004377778 0.0004377778 -0.00 -4.94 4.94 -0.0004303432 0.0004303432 -0.00 -1.99 1.99 -0.0004268154 0.0004268154 -0.00 -4.46 4.46 -0.0002633167 0.0002633167 -0.00 -2.95 2.95 -0.0002611797 0.0002611797 -0.00 -1.79 1.79 -0.0002301055 0.0002301055 0.00 -0.30 0.30 -0.0001822001 0.0001822001 -0.00 -1.87 1.87 -0.0001438601 0.0001438601 -0.00 -1.68 1.68 -0.0001428309 0.0001428309 0.00 -0.25 0.25 -0.0001403889 0.0001403889 -0.00 -0.34 0.34 -0.0001349731 0.0001349731 -0.00 -0.38 0.38 -0.0001333788 0.0001333788 0.00 -0.26 0.26 -0.0001054582 0.0001054582 0.00 -0.51 0.51 -0.0000961093 0.0000961093 -0.00 -0.78 0.78 -0.0000892623 0.0000892623 -0.00 -0.13 0.13 -0.0000635747 0.0000635747 -0.00 -0.15 0.15 -0.0000632199 0.0000632199 0.00 -0.16 0.16 -0.0000511634 0.0000511634 0.00 -0.02 0.02 -0.0000468453 0.0000468453 -0.00 -0.09 0.09 -0.0000432876 0.0000432876 -0.00 -0.13 0.13 -0.0000428207 0.0000428207 0.00 4.08 -4.08 -0.0000380661 0.0000380661 0.00 3.58 -3.58 -0.0000329925 0.0000329925 -0.00 -0.02 0.02 -0.0000285507 0.0000285507 0.00 -0.05 0.05 -0.0000227798 0.0000227798 0.00 -0.08 0.08 -0.0000168746 0.0000168746 0.00 2.07 -2.07 -0.0000139660 0.0000139660 0.00 -0.03 0.03 -0.0000066020 0.0000066020 -0.00 -2.48 2.48 -0.0000061732 0.0000061732 0.00 0.63 -0.63 -0.0000033187 0.0000033187 -0.00 0.30 -0.30 Sum_k Beta: -45.27 1889.43 -1934.70 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 2 min 53 sec Reference orbitals .... 0.022 sec Orbital orthonormalization .... 110.188 sec Promolecule density matrix .... 11.209 sec Creation of Fock matrices .... 36.260 sec Fock matrix Promolecule .... 12.581 sec Fock matrix reference .... 11.866 sec Fock matrix TS .... 11.813 sec Total time for ORCA_EDA 173.489 sec Maximum memory used throughout the entire EDA-calculation: 945.7 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file 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. Helmich-Paris, B. A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods J. Chem. Phys. 2021 154 , 164104 doi.org/10.1063/5.0040798 4. 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 ... 1721.077 sec (= 28.685 min) Startup calculation ... 12.489 sec (= 0.208 min) 0.7 % SCF iterations ... 691.360 sec (= 11.523 min) 40.2 % Property calculations ... 4.616 sec (= 0.077 min) 0.3 % EDA-NOCV module ... 1012.613 sec (= 16.877 min) 58.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 28 minutes 44 seconds 59 msec ORCA terminated with exit code 0.