diff --git a/Butadien/p_{0,3}/orca.xyz b/Butadien/p_{0,3}/orca.xyz new file mode 100644 index 0000000..cbc3faa --- /dev/null +++ b/Butadien/p_{0,3}/orca.xyz @@ -0,0 +1,28 @@ +26 +Coordinates from ORCA-job orca E -389.820774820111 + C 3.10114072245734 -0.52411888190955 -0.01133664582624 + C 1.71898874864956 -0.89615883473968 0.45025780189470 + C 0.62864650717480 0.14816570082027 0.22057939585594 + C -0.76390943495778 -0.29004920805685 0.71607718229682 + C -1.25387938157098 -1.51361258076797 -0.01711386046955 + C -1.64041514750434 -2.66457388946807 0.56005545556726 + C -1.78437661985164 0.88405133098449 0.62566461158531 + C -2.06065143139296 1.37657004227922 -0.76693731091800 + C -1.73180208158132 2.59254849904142 -1.23778933315005 + C 3.46689251795977 0.61586489407463 -0.62473269161201 + H 3.87853350690031 -1.28647370920361 0.18296971906647 + H 1.76611250160759 -1.15513302884307 1.53453504722750 + H 1.42765732843383 -1.85490971882383 -0.03817045451301 + H 0.56506692306143 0.39825862748348 -0.86116621418380 + H 0.90551568785036 1.09647181787649 0.73153571625329 + H -0.68246529206581 -0.55330962528711 1.79480017769231 + H -1.28746453872761 -1.43285676521164 -1.12027275228306 + H -1.99650822965118 -3.52032002674202 -0.03485559770331 + H -1.61458651805046 -2.79290291538969 1.65581986296797 + H -2.73605684118241 0.54077416982672 1.08796045542355 + H -1.40526142470692 1.72391907382642 1.24683973591645 + H -2.57422244811728 0.66956376828904 -1.44446333341274 + H -1.96363076702590 2.89529088067024 -2.27105429673663 + H -1.22212275934898 3.33560361696321 -0.60071254219905 + H 4.51133609463854 0.78845204392960 -0.92720115357925 + H 2.74746437700205 1.41888271837786 -0.85128797516085 diff --git a/Butadien/p_{0,3}/orca_nmr.out b/Butadien/p_{0,3}/orca_nmr.out new file mode 100644 index 0000000..7537b14 --- /dev/null +++ b/Butadien/p_{0,3}/orca_nmr.out @@ -0,0 +1,3352 @@ + + ***************** + * 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 SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:25:42 2026 + * Host name: algochem-pc1 + * Process ID: 19475 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,3} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.101141 -0.524119 -0.011337 + C 1.718989 -0.896159 0.450258 + C 0.628647 0.148166 0.220579 + C -0.763909 -0.290049 0.716077 + C -1.253879 -1.513613 -0.017114 + C -1.640415 -2.664574 0.560055 + C -1.784377 0.884051 0.625665 + C -2.060651 1.376570 -0.766937 + C -1.731802 2.592548 -1.237789 + C 3.466893 0.615865 -0.624733 + H 3.878534 -1.286474 0.182970 + H 1.766113 -1.155133 1.534535 + H 1.427657 -1.854910 -0.038170 + H 0.565067 0.398259 -0.861166 + H 0.905516 1.096472 0.731536 + H -0.682465 -0.553310 1.794800 + H -1.287465 -1.432857 -1.120273 + H -1.996508 -3.520320 -0.034856 + H -1.614587 -2.792903 1.655820 + H -2.736057 0.540774 1.087960 + H -1.405261 1.723919 1.246840 + H -2.574222 0.669564 -1.444463 + H -1.963631 2.895291 -2.271054 + H -1.222123 3.335604 -0.600713 + H 4.511336 0.788452 -0.927201 + H 2.747464 1.418883 -0.851288 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.860307 -0.990441 -0.021424 + 1 C 6.0000 0 12.011 3.248418 -1.693495 0.850864 + 2 C 6.0000 0 12.011 1.187971 0.279993 0.416834 + 3 C 6.0000 0 12.011 -1.443579 -0.548113 1.353189 + 4 C 6.0000 0 12.011 -2.369488 -2.860314 -0.032341 + 5 C 6.0000 0 12.011 -3.099935 -5.035315 1.058351 + 6 C 6.0000 0 12.011 -3.371984 1.670614 1.182336 + 7 C 6.0000 0 12.011 -3.894066 2.601340 -1.449301 + 8 C 6.0000 0 12.011 -3.272631 4.899206 -2.339082 + 9 C 6.0000 0 12.011 6.551478 1.163816 -1.180574 + 10 H 1.0000 0 1.008 7.329367 -2.431084 0.345763 + 11 H 1.0000 0 1.008 3.337470 -2.182885 2.899851 + 12 H 1.0000 0 1.008 2.697881 -3.505272 -0.072131 + 13 H 1.0000 0 1.008 1.067822 0.752600 -1.627368 + 14 H 1.0000 0 1.008 1.711177 2.072032 1.382403 + 15 H 1.0000 0 1.008 -1.289672 -1.045604 3.391680 + 16 H 1.0000 0 1.008 -2.432956 -2.707707 -2.117009 + 17 H 1.0000 0 1.008 -3.772853 -6.652441 -0.065868 + 18 H 1.0000 0 1.008 -3.051127 -5.277822 3.129046 + 19 H 1.0000 0 1.008 -5.170398 1.021915 2.055946 + 20 H 1.0000 0 1.008 -2.655558 3.257735 2.356186 + 21 H 1.0000 0 1.008 -4.864575 1.265293 -2.729639 + 22 H 1.0000 0 1.008 -3.710725 5.471307 -4.291670 + 23 H 1.0000 0 1.008 -2.309478 6.303378 -1.135183 + 24 H 1.0000 0 1.008 8.525190 1.489958 -1.752156 + 25 H 1.0000 0 1.008 5.191955 2.681300 -1.608701 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503937451069 0.00000000 0.00000000 + C 2 1 0 1.527158415368 116.15663914 0.00000000 + C 3 2 1 1.541675344346 113.71539253 180.08367689 + C 4 3 2 1.508226940973 111.57981308 297.84312768 + C 5 4 3 1.344338260029 125.39857444 124.37855845 + C 4 3 2 1.558216954974 111.02189536 172.48925418 + C 7 4 3 1.502745027888 114.90552039 63.63284876 + C 8 7 4 1.344784654578 125.16029588 246.22171789 + C 1 2 3 1.345211023809 126.83157141 358.61859188 + H 1 2 3 1.106019996529 114.93087719 178.83873884 + H 2 1 3 1.115770951755 108.47335875 236.10999533 + H 2 1 3 1.114737514130 108.57003949 124.02022477 + H 3 2 1 1.112097644128 109.93132735 57.61879684 + H 3 2 1 1.112213005070 109.64758233 301.91676048 + H 4 3 2 1.113365523979 108.21222771 56.07809590 + H 5 4 3 1.106620680366 115.80214506 304.46853223 + H 6 5 4 1.101373024495 121.75396361 179.50691886 + H 6 5 4 1.103556230126 121.27404790 359.52228636 + H 7 4 3 1.112317665127 107.67781223 185.55008790 + H 7 4 3 1.111290051924 108.27673996 300.94815494 + H 8 7 4 1.105736920227 116.33736823 66.13337029 + H 9 8 7 1.101378486041 121.70554940 180.08755626 + H 9 8 7 1.103526498075 121.30946450 359.65898487 + H 10 1 2 1.100969728849 121.06754011 180.26226531 + H 10 1 2 1.101700123623 122.26993641 0.17852650 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842029905069 0.00000000 0.00000000 + C 2 1 0 2.885911168159 116.15663914 0.00000000 + C 3 2 1 2.913344188233 113.71539253 180.08367689 + C 4 3 2 2.850135866241 111.57981308 297.84312768 + C 5 4 3 2.540431142807 125.39857444 124.37855845 + C 4 3 2 2.944603302133 111.02189536 172.48925418 + C 7 4 3 2.839776551819 114.90552039 63.63284876 + C 8 7 4 2.541274706253 125.16029588 246.22171789 + C 1 2 3 2.542080427330 126.83157141 358.61859188 + H 1 2 3 2.090074892081 114.93087719 178.83873884 + H 2 1 3 2.108501527002 108.47335875 236.10999533 + H 2 1 3 2.106548612914 108.57003949 124.02022477 + H 3 2 1 2.101559981580 109.93132735 57.61879684 + H 3 2 1 2.101777982167 109.64758233 301.91676048 + H 4 3 2 2.103955927271 108.21222771 56.07809590 + H 5 4 3 2.091210020025 115.80214506 304.46853223 + H 6 5 4 2.081293387585 121.75396361 179.50691886 + H 6 5 4 2.085419048321 121.27404790 359.52228636 + H 7 4 3 2.101975761013 107.67781223 185.55008790 + H 7 4 3 2.100033853487 108.27673996 300.94815494 + H 8 7 4 2.089539955394 116.33736823 66.13337029 + H 9 8 7 2.081303708411 121.70554940 180.08755626 + H 9 8 7 2.085362862886 121.30946450 359.65898487 + H 10 1 2 2.080531269262 121.06754011 180.26226531 + H 10 1 2 2.081911515354 122.26993641 0.17852650 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 + + + ************************************************************ + * Program running with 10 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 ... 26 +Number of basis functions ... 1248 +Number of shells ... 376 +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 ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 5452 + # of shells in Aux-J ... 1292 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5452 + # of shells in Aux-JK ... 1292 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5452 + # of shells in Aux-C ... 1292 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 376 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 70876 +Shell pairs after pre-screening ... 53524 +Total number of primitive shell pairs ... 176204 +Primitive shell pairs kept ... 95682 + la=0 lb=0: 5777 shell pairs + la=1 lb=0: 13372 shell pairs + la=1 lb=1: 7394 shell pairs + la=2 lb=0: 6693 shell pairs + la=2 lb=1: 7280 shell pairs + la=2 lb=2: 1842 shell pairs + la=3 lb=0: 3190 shell pairs + la=3 lb=1: 3292 shell pairs + la=3 lb=2: 1651 shell pairs + la=3 lb=3: 383 shell pairs + la=4 lb=0: 916 shell pairs + la=4 lb=1: 991 shell pairs + la=4 lb=2: 483 shell pairs + la=4 lb=3: 222 shell pairs + la=4 lb=4: 38 shell pairs + +Checking whether 4 symmetric matrices of dimension 1248 fit in memory +:Max Core in MB = 4096.00 + MB in use = 74.58 + MB left = 4021.42 + MB needed = 23.78 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.272790558576 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.923e-06 +Time for diagonalization ... 0.176 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.104 sec +Total time needed ... 0.293 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-11 +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. + +Total number of grid points ... 116428 +Total number of batches ... 1831 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4478 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 5.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 136.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 5452 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 1248 + Nuclear Repulsion ENuc .... 499.2727905586 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-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 .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.4 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.5 sec) + promolecular density results + # of electrons = 75.992552430 + EX = -55.732100103 + EC = -2.450594696 + EX+EC = -58.182694799 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.6 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 2.5 sec +Maximum memory used throughout the entire GUESS-calculation: 131.5 MB + + + ************************************************************ + * Program running with 10 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 -390.5687010207460617 0.00e+00 1.00e-03 2.16e-02 1.69e-01 0.700 8.6 + 2 -390.7093460007645263 -1.41e-01 7.33e-04 1.42e-02 8.31e-02 0.700 8.1 + ***Turning on AO-DIIS*** + 3 -390.7631369748605721 -5.38e-02 4.17e-04 9.98e-03 2.80e-02 0.700 7.4 + 4 -390.7936172884692496 -3.05e-02 9.55e-04 2.88e-02 1.46e-02 0.000 8.0 + 5 -390.8609589141283323 -6.73e-02 1.09e-04 2.00e-03 6.38e-03 0.000 7.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -390.8614990427473685 -5.40e-04 4.55e-05 7.38e-04 1.44e-03 6.6 + *** Restarting incremental Fock matrix formation *** + 7 -390.8615376280854434 -3.86e-05 5.94e-05 1.48e-03 5.11e-04 7.9 + 8 -390.8615206464581888 1.70e-05 1.52e-05 6.14e-04 1.53e-03 5.8 + 9 -390.8615449228104808 -2.43e-05 1.05e-05 2.08e-04 1.02e-04 6.7 + 10 -390.8615445844543501 3.38e-07 3.41e-06 9.12e-05 5.87e-05 6.5 + 11 -390.8615453949885250 -8.11e-07 2.09e-06 5.97e-05 2.81e-05 6.4 + 12 -390.8615454748971842 -7.99e-08 9.92e-07 2.80e-05 5.69e-05 6.1 + 13 -390.8615453098859689 1.65e-07 1.84e-06 9.55e-05 3.55e-06 5.9 + 14 -390.8615453433955054 -3.35e-08 9.02e-07 3.19e-05 3.43e-06 5.4 + 15 -390.8615455305600790 -1.87e-07 1.71e-06 6.45e-05 1.16e-06 5.6 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -390.86154544433987 Eh -10635.88337 eV + +Components: +Nuclear Repulsion : 499.27279055857593 Eh 13585.90333 eV +Electronic Energy : -890.13433600291580 Eh -24221.78669 eV +One Electron Energy: -1514.54297984753953 Eh -41212.80970 eV +Two Electron Energy: 624.40864384462373 Eh 16991.02301 eV + +Virial components: +Potential Energy : -779.42376660171658 Eh -21209.19894 eV +Kinetic Energy : 388.56222115737671 Eh 10573.31557 eV +Virial Ratio : 2.00591751889855 + +DFT components: +N(Alpha) : 38.000132295692 electrons +N(Beta) : 38.000132295692 electrons +N(Total) : 76.000264591385 electrons +E(X) : -57.776827657907 Eh +E(C) : -2.451127650877 Eh +E(XC) : -60.227955308784 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.8716e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.4491e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7098e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4420e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1602e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.2772e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.004456 -272.2351 + 1 2.0000 -9.998520 -272.0735 + 2 2.0000 -9.995773 -271.9988 + 3 2.0000 -9.995693 -271.9966 + 4 2.0000 -9.993194 -271.9286 + 5 2.0000 -9.992291 -271.9041 + 6 2.0000 -9.989573 -271.8301 + 7 2.0000 -9.988318 -271.7959 + 8 2.0000 -9.986835 -271.7556 + 9 2.0000 -9.980326 -271.5785 + 10 2.0000 -0.773529 -21.0488 + 11 2.0000 -0.734888 -19.9973 + 12 2.0000 -0.714864 -19.4525 + 13 2.0000 -0.678199 -18.4547 + 14 2.0000 -0.647715 -17.6252 + 15 2.0000 -0.597673 -16.2635 + 16 2.0000 -0.558396 -15.1947 + 17 2.0000 -0.526430 -14.3249 + 18 2.0000 -0.492464 -13.4006 + 19 2.0000 -0.489526 -13.3207 + 20 2.0000 -0.433540 -11.7972 + 21 2.0000 -0.424152 -11.5418 + 22 2.0000 -0.420777 -11.4499 + 23 2.0000 -0.407607 -11.0915 + 24 2.0000 -0.391699 -10.6587 + 25 2.0000 -0.386607 -10.5201 + 26 2.0000 -0.361109 -9.8263 + 27 2.0000 -0.358522 -9.7559 + 28 2.0000 -0.344859 -9.3841 + 29 2.0000 -0.331301 -9.0152 + 30 2.0000 -0.320724 -8.7273 + 31 2.0000 -0.310067 -8.4373 + 32 2.0000 -0.292731 -7.9656 + 33 2.0000 -0.290496 -7.9048 + 34 2.0000 -0.288042 -7.8380 + 35 2.0000 -0.241353 -6.5675 + 36 2.0000 -0.229149 -6.2355 + 37 2.0000 -0.223203 -6.0737 + 38 0.0000 -0.031244 -0.8502 + 39 0.0000 -0.028319 -0.7706 + 40 0.0000 -0.017530 -0.4770 + 41 0.0000 -0.001772 -0.0482 + 42 0.0000 0.003197 0.0870 + 43 0.0000 0.005582 0.1519 + 44 0.0000 0.010619 0.2890 + 45 0.0000 0.026411 0.7187 + 46 0.0000 0.030183 0.8213 + 47 0.0000 0.033284 0.9057 + 48 0.0000 0.035992 0.9794 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.094589 + 1 C : -0.242907 + 2 C : -0.196175 + 3 C : -0.077145 + 4 C : -0.154862 + 5 C : -0.257345 + 6 C : -0.136937 + 7 C : -0.143426 + 8 C : -0.254654 + 9 C : -0.280327 + 10 H : 0.102534 + 11 H : 0.114125 + 12 H : 0.143949 + 13 H : 0.142393 + 14 H : 0.134851 + 15 H : 0.117291 + 16 H : 0.118031 + 17 H : 0.117545 + 18 H : 0.099112 + 19 H : 0.110396 + 20 H : 0.091891 + 21 H : 0.103415 + 22 H : 0.117282 + 23 H : 0.101868 + 24 H : 0.127415 + 25 H : 0.096269 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.202523 s : 3.202523 + pz : 0.934359 p : 2.804774 + px : 0.932932 + py : 0.937484 + dz2 : 0.016447 d : 0.078694 + dxz : 0.012790 + dyz : 0.012520 + dx2y2 : 0.009792 + dxy : 0.027145 + f0 : 0.000485 f : 0.008022 + f+1 : 0.000991 + f-1 : 0.001192 + f+2 : 0.001138 + f-2 : 0.001143 + f+3 : 0.001507 + f-3 : 0.001565 + g0 : 0.000046 g : 0.000575 + g+1 : 0.000023 + g-1 : 0.000039 + g+2 : 0.000072 + g-2 : 0.000044 + g+3 : 0.000078 + g-3 : 0.000073 + g+4 : 0.000114 + g-4 : 0.000086 + + 1 C s : 3.394337 s : 3.394337 + pz : 0.988194 p : 2.741580 + px : 0.790069 + py : 0.963318 + dz2 : 0.025729 d : 0.099403 + dxz : 0.015939 + dyz : 0.018191 + dx2y2 : 0.024396 + dxy : 0.015148 + f0 : 0.000914 f : 0.007126 + f+1 : 0.000982 + f-1 : 0.000468 + f+2 : 0.000808 + f-2 : 0.001082 + f+3 : 0.001564 + f-3 : 0.001308 + g0 : 0.000072 g : 0.000461 + g+1 : 0.000039 + g-1 : 0.000058 + g+2 : 0.000019 + g-2 : 0.000032 + g+3 : 0.000041 + g-3 : 0.000036 + g+4 : 0.000074 + g-4 : 0.000090 + + 2 C s : 3.308459 s : 3.308459 + pz : 1.068695 p : 2.768276 + px : 0.746103 + py : 0.953478 + dz2 : 0.030539 d : 0.111741 + dxz : 0.013878 + dyz : 0.021734 + dx2y2 : 0.029676 + dxy : 0.015914 + f0 : 0.000818 f : 0.007254 + f+1 : 0.001059 + f-1 : 0.000462 + f+2 : 0.000851 + f-2 : 0.001087 + f+3 : 0.001519 + f-3 : 0.001458 + g0 : 0.000073 g : 0.000445 + g+1 : 0.000037 + g-1 : 0.000057 + g+2 : 0.000018 + g-2 : 0.000034 + g+3 : 0.000035 + g-3 : 0.000037 + g+4 : 0.000072 + g-4 : 0.000083 + + 3 C s : 3.310112 s : 3.310112 + pz : 0.994179 p : 2.640006 + px : 0.823915 + py : 0.821912 + dz2 : 0.030826 d : 0.117663 + dxz : 0.019414 + dyz : 0.023420 + dx2y2 : 0.024658 + dxy : 0.019345 + f0 : 0.000974 f : 0.008847 + f+1 : 0.001003 + f-1 : 0.001081 + f+2 : 0.000935 + f-2 : 0.001272 + f+3 : 0.001623 + f-3 : 0.001959 + g0 : 0.000071 g : 0.000516 + g+1 : 0.000037 + g-1 : 0.000066 + g+2 : 0.000030 + g-2 : 0.000044 + g+3 : 0.000055 + g-3 : 0.000045 + g+4 : 0.000085 + g-4 : 0.000081 + + 4 C s : 3.200123 s : 3.200123 + pz : 1.004810 p : 2.860077 + px : 0.938948 + py : 0.916320 + dz2 : 0.030318 d : 0.085768 + dxz : 0.006053 + dyz : 0.008057 + dx2y2 : 0.018385 + dxy : 0.022955 + f0 : 0.000995 f : 0.008317 + f+1 : 0.000341 + f-1 : 0.002075 + f+2 : 0.001147 + f-2 : 0.001061 + f+3 : 0.001238 + f-3 : 0.001459 + g0 : 0.000111 g : 0.000577 + g+1 : 0.000019 + g-1 : 0.000080 + g+2 : 0.000042 + g-2 : 0.000031 + g+3 : 0.000092 + g-3 : 0.000093 + g+4 : 0.000069 + g-4 : 0.000040 + + 5 C s : 3.272175 s : 3.272175 + pz : 1.007560 p : 2.918548 + px : 0.963400 + py : 0.947588 + dz2 : 0.017619 d : 0.060560 + dxz : 0.004272 + dyz : 0.016959 + dx2y2 : 0.010325 + dxy : 0.011385 + f0 : 0.000737 f : 0.005593 + f+1 : 0.000163 + f-1 : 0.001140 + f+2 : 0.000840 + f-2 : 0.000781 + f+3 : 0.001013 + f-3 : 0.000919 + g0 : 0.000095 g : 0.000468 + g+1 : 0.000014 + g-1 : 0.000066 + g+2 : 0.000032 + g-2 : 0.000022 + g+3 : 0.000084 + g-3 : 0.000067 + g+4 : 0.000052 + g-4 : 0.000035 + + 6 C s : 3.260255 s : 3.260255 + pz : 0.926504 p : 2.775667 + px : 0.932768 + py : 0.916395 + dz2 : 0.011859 d : 0.093629 + dxz : 0.020518 + dyz : 0.026895 + dx2y2 : 0.020055 + dxy : 0.014302 + f0 : 0.001241 f : 0.006935 + f+1 : 0.000980 + f-1 : 0.000868 + f+2 : 0.000773 + f-2 : 0.001208 + f+3 : 0.000831 + f-3 : 0.001035 + g0 : 0.000073 g : 0.000451 + g+1 : 0.000056 + g-1 : 0.000070 + g+2 : 0.000029 + g-2 : 0.000055 + g+3 : 0.000038 + g-3 : 0.000027 + g+4 : 0.000041 + g-4 : 0.000063 + + 7 C s : 3.218375 s : 3.218375 + pz : 0.947411 p : 2.828554 + px : 0.963766 + py : 0.917377 + dz2 : 0.009613 d : 0.087950 + dxz : 0.017058 + dyz : 0.029324 + dx2y2 : 0.013552 + dxy : 0.018403 + f0 : 0.001217 f : 0.007972 + f+1 : 0.000998 + f-1 : 0.001622 + f+2 : 0.001096 + f-2 : 0.001038 + f+3 : 0.001018 + f-3 : 0.000984 + g0 : 0.000086 g : 0.000575 + g+1 : 0.000035 + g-1 : 0.000095 + g+2 : 0.000051 + g-2 : 0.000061 + g+3 : 0.000078 + g-3 : 0.000053 + g+4 : 0.000070 + g-4 : 0.000044 + + 8 C s : 3.257398 s : 3.257398 + pz : 1.014424 p : 2.929669 + px : 0.976828 + py : 0.938416 + dz2 : 0.015507 d : 0.061493 + dxz : 0.005753 + dyz : 0.019679 + dx2y2 : 0.008230 + dxy : 0.012324 + f0 : 0.000562 f : 0.005624 + f+1 : 0.000442 + f-1 : 0.000985 + f+2 : 0.000880 + f-2 : 0.000759 + f+3 : 0.001044 + f-3 : 0.000951 + g0 : 0.000060 g : 0.000470 + g+1 : 0.000020 + g-1 : 0.000079 + g+2 : 0.000036 + g-2 : 0.000036 + g+3 : 0.000076 + g-3 : 0.000052 + g+4 : 0.000069 + g-4 : 0.000042 + + 9 C s : 3.247861 s : 3.247861 + pz : 0.976899 p : 2.966976 + px : 1.034202 + py : 0.955875 + dz2 : 0.009603 d : 0.059403 + dxz : 0.007099 + dyz : 0.008635 + dx2y2 : 0.016151 + dxy : 0.017916 + f0 : 0.000520 f : 0.005617 + f+1 : 0.000467 + f-1 : 0.001144 + f+2 : 0.000847 + f-2 : 0.000866 + f+3 : 0.000953 + f-3 : 0.000820 + g0 : 0.000034 g : 0.000471 + g+1 : 0.000019 + g-1 : 0.000038 + g+2 : 0.000053 + g-2 : 0.000033 + g+3 : 0.000080 + g-3 : 0.000055 + g+4 : 0.000092 + g-4 : 0.000067 + + 10 H s : 0.848808 s : 0.848808 + pz : 0.015512 p : 0.043553 + px : 0.014566 + py : 0.013475 + dz2 : 0.000657 d : 0.005024 + dxz : 0.000642 + dyz : 0.000766 + dx2y2 : 0.001576 + dxy : 0.001383 + f0 : 0.000005 f : 0.000081 + f+1 : 0.000012 + f-1 : 0.000012 + f+2 : -0.000000 + f-2 : 0.000008 + f+3 : 0.000019 + f-3 : 0.000026 + + 11 H s : 0.838156 s : 0.838156 + pz : 0.010977 p : 0.042090 + px : 0.015688 + py : 0.015425 + dz2 : 0.001422 d : 0.005544 + dxz : 0.001829 + dyz : 0.001809 + dx2y2 : 0.000153 + dxy : 0.000330 + f0 : 0.000055 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000026 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 12 H s : 0.807409 s : 0.807409 + pz : 0.013968 p : 0.042891 + px : 0.015886 + py : 0.013037 + dz2 : 0.001177 d : 0.005665 + dxz : 0.000363 + dyz : 0.001120 + dx2y2 : 0.001417 + dxy : 0.001588 + f0 : 0.000017 f : 0.000087 + f+1 : 0.000001 + f-1 : 0.000003 + f+2 : 0.000025 + f-2 : 0.000011 + f+3 : 0.000018 + f-3 : 0.000012 + + 13 H s : 0.806473 s : 0.806473 + pz : 0.015716 p : 0.045513 + px : 0.014765 + py : 0.015033 + dz2 : 0.001714 d : 0.005536 + dxz : 0.001567 + dyz : 0.001690 + dx2y2 : 0.000150 + dxy : 0.000415 + f0 : 0.000057 f : 0.000084 + f+1 : 0.000000 + f-1 : 0.000024 + f+2 : 0.000000 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.815761 s : 0.815761 + pz : 0.012154 p : 0.043710 + px : 0.016741 + py : 0.014815 + dz2 : 0.001178 d : 0.005594 + dxz : 0.000429 + dyz : 0.001033 + dx2y2 : 0.001251 + dxy : 0.001703 + f0 : 0.000017 f : 0.000084 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000026 + f-2 : 0.000010 + f+3 : 0.000016 + f-3 : 0.000011 + + 15 H s : 0.825419 s : 0.825419 + pz : 0.019848 p : 0.050392 + px : 0.015407 + py : 0.015137 + dz2 : 0.002307 d : 0.006814 + dxz : 0.001871 + dyz : 0.001930 + dx2y2 : 0.000238 + dxy : 0.000469 + f0 : 0.000054 f : 0.000083 + f+1 : 0.000003 + f-1 : 0.000024 + f+2 : 0.000000 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 16 H s : 0.835814 s : 0.835814 + pz : 0.016837 p : 0.041287 + px : 0.015137 + py : 0.009313 + dz2 : 0.001792 d : 0.004791 + dxz : 0.001217 + dyz : 0.001542 + dx2y2 : 0.000098 + dxy : 0.000142 + f0 : 0.000081 f : 0.000078 + f+1 : -0.000001 + f-1 : -0.000004 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.835889 s : 0.835889 + pz : 0.011601 p : 0.042153 + px : 0.016799 + py : 0.013753 + dz2 : 0.000854 d : 0.004328 + dxz : 0.000419 + dyz : 0.001095 + dx2y2 : 0.000993 + dxy : 0.000967 + f0 : 0.000015 f : 0.000085 + f+1 : 0.000000 + f-1 : 0.000002 + f+2 : 0.000024 + f-2 : 0.000024 + f+3 : 0.000017 + f-3 : 0.000004 + + 18 H s : 0.850930 s : 0.850930 + pz : 0.016675 p : 0.045395 + px : 0.016821 + py : 0.011900 + dz2 : 0.001607 d : 0.004477 + dxz : 0.001266 + dyz : 0.001447 + dx2y2 : 0.000076 + dxy : 0.000081 + f0 : 0.000080 f : 0.000086 + f+1 : 0.000001 + f-1 : 0.000004 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 19 H s : 0.841829 s : 0.841829 + pz : 0.016144 p : 0.042082 + px : 0.012581 + py : 0.013357 + dz2 : 0.001041 d : 0.005607 + dxz : 0.001402 + dyz : 0.000548 + dx2y2 : 0.001264 + dxy : 0.001351 + f0 : 0.000016 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000022 + f-2 : 0.000015 + f+3 : 0.000008 + f-3 : 0.000022 + + 20 H s : 0.857066 s : 0.857066 + pz : 0.016438 p : 0.044975 + px : 0.014158 + py : 0.014379 + dz2 : 0.001429 d : 0.005981 + dxz : 0.000717 + dyz : 0.001491 + dx2y2 : 0.001180 + dxy : 0.001164 + f0 : 0.000014 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000007 + f+2 : 0.000020 + f-2 : 0.000025 + f+3 : 0.000015 + f-3 : 0.000002 + + 21 H s : 0.847928 s : 0.847928 + pz : 0.012779 p : 0.043613 + px : 0.017267 + py : 0.013567 + dz2 : 0.001172 d : 0.004965 + dxz : 0.000913 + dyz : 0.001039 + dx2y2 : 0.000879 + dxy : 0.000962 + f0 : 0.000009 f : 0.000079 + f+1 : 0.000004 + f-1 : 0.000009 + f+2 : 0.000003 + f-2 : 0.000043 + f+3 : 0.000010 + f-3 : 0.000002 + + 22 H s : 0.835549 s : 0.835549 + pz : 0.014739 p : 0.042754 + px : 0.016463 + py : 0.011552 + dz2 : 0.001483 d : 0.004330 + dxz : 0.001202 + dyz : 0.001232 + dx2y2 : 0.000199 + dxy : 0.000214 + f0 : 0.000038 f : 0.000085 + f+1 : 0.000017 + f-1 : 0.000026 + f+2 : -0.000000 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : -0.000000 + + 23 H s : 0.848149 s : 0.848149 + pz : 0.013525 p : 0.045401 + px : 0.017139 + py : 0.014737 + dz2 : 0.000925 d : 0.004495 + dxz : 0.000660 + dyz : 0.000967 + dx2y2 : 0.001009 + dxy : 0.000935 + f0 : 0.000012 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000006 + f+2 : 0.000006 + f-2 : 0.000042 + f+3 : 0.000015 + f-3 : 0.000002 + + 24 H s : 0.825713 s : 0.825713 + pz : 0.017088 p : 0.042423 + px : 0.013086 + py : 0.012249 + dz2 : 0.000620 d : 0.004363 + dxz : 0.001197 + dyz : 0.000196 + dx2y2 : 0.001099 + dxy : 0.001253 + f0 : 0.000012 f : 0.000085 + f+1 : 0.000012 + f-1 : 0.000001 + f+2 : 0.000019 + f-2 : 0.000002 + f+3 : 0.000033 + f-3 : 0.000007 + + 25 H s : 0.851274 s : 0.851274 + pz : 0.016594 p : 0.047705 + px : 0.016486 + py : 0.014624 + dz2 : 0.000563 d : 0.004665 + dxz : 0.000581 + dyz : 0.000836 + dx2y2 : 0.001387 + dxy : 0.001298 + f0 : 0.000008 f : 0.000087 + f+1 : 0.000009 + f-1 : 0.000012 + f+2 : 0.000000 + f-2 : 0.000013 + f+3 : 0.000030 + f-3 : 0.000016 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.069434 + 1 C : 0.086717 + 2 C : 0.100898 + 3 C : -0.053649 + 4 C : 0.065505 + 5 C : 0.232085 + 6 C : 0.101011 + 7 C : 0.060930 + 8 C : 0.226061 + 9 C : 0.214303 + 10 H : -0.076211 + 11 H : -0.043115 + 12 H : -0.045794 + 13 H : -0.043530 + 14 H : -0.041092 + 15 H : -0.038167 + 16 H : -0.067030 + 17 H : -0.098174 + 18 H : -0.093951 + 19 H : -0.043553 + 20 H : -0.044162 + 21 H : -0.074847 + 22 H : -0.098499 + 23 H : -0.095574 + 24 H : -0.099272 + 25 H : -0.100323 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.566815 s : 2.566815 + pz : 0.822380 p : 2.748119 + px : 0.941342 + py : 0.984397 + dz2 : 0.078195 d : 0.561059 + dxz : 0.090384 + dyz : 0.070928 + dx2y2 : 0.123893 + dxy : 0.197659 + f0 : 0.003652 f : 0.051715 + f+1 : 0.005273 + f-1 : 0.004315 + f+2 : 0.007915 + f-2 : 0.007528 + f+3 : 0.010741 + f-3 : 0.012290 + g0 : 0.000464 g : 0.002858 + g+1 : 0.000233 + g-1 : 0.000177 + g+2 : 0.000232 + g-2 : 0.000246 + g+3 : 0.000417 + g-3 : 0.000428 + g+4 : 0.000491 + g-4 : 0.000170 + + 1 C s : 2.493224 s : 2.493224 + pz : 0.936524 p : 2.771080 + px : 0.915628 + py : 0.918928 + dz2 : 0.125051 d : 0.586752 + dxz : 0.092092 + dyz : 0.085416 + dx2y2 : 0.151391 + dxy : 0.132802 + f0 : 0.009648 f : 0.060334 + f+1 : 0.007137 + f-1 : 0.004586 + f+2 : 0.008189 + f-2 : 0.009001 + f+3 : 0.011240 + f-3 : 0.010532 + g0 : 0.000192 g : 0.001895 + g+1 : 0.000108 + g-1 : 0.000239 + g+2 : 0.000179 + g-2 : 0.000145 + g+3 : 0.000220 + g-3 : 0.000212 + g+4 : 0.000236 + g-4 : 0.000365 + + 2 C s : 2.485007 s : 2.485007 + pz : 0.945107 p : 2.763398 + px : 0.895370 + py : 0.922921 + dz2 : 0.130246 d : 0.588945 + dxz : 0.089008 + dyz : 0.092574 + dx2y2 : 0.140886 + dxy : 0.136231 + f0 : 0.009345 f : 0.059951 + f+1 : 0.007657 + f-1 : 0.004374 + f+2 : 0.008261 + f-2 : 0.008991 + f+3 : 0.010972 + f-3 : 0.010351 + g0 : 0.000200 g : 0.001801 + g+1 : 0.000097 + g-1 : 0.000216 + g+2 : 0.000152 + g-2 : 0.000156 + g+3 : 0.000206 + g-3 : 0.000203 + g+4 : 0.000229 + g-4 : 0.000342 + + 3 C s : 2.498650 s : 2.498650 + pz : 0.941352 p : 2.756619 + px : 0.900527 + py : 0.914740 + dz2 : 0.165824 d : 0.723282 + dxz : 0.098264 + dyz : 0.120985 + dx2y2 : 0.161612 + dxy : 0.176595 + f0 : 0.009722 f : 0.072851 + f+1 : 0.007939 + f-1 : 0.009820 + f+2 : 0.008621 + f-2 : 0.009871 + f+3 : 0.012746 + f-3 : 0.014132 + g0 : 0.000277 g : 0.002247 + g+1 : 0.000114 + g-1 : 0.000264 + g+2 : 0.000248 + g-2 : 0.000186 + g+3 : 0.000241 + g-3 : 0.000236 + g+4 : 0.000346 + g-4 : 0.000335 + + 4 C s : 2.556580 s : 2.556580 + pz : 0.975398 p : 2.756836 + px : 0.792992 + py : 0.988446 + dz2 : 0.171195 d : 0.564928 + dxz : 0.034011 + dyz : 0.141202 + dx2y2 : 0.106461 + dxy : 0.112060 + f0 : 0.007707 f : 0.053299 + f+1 : 0.002526 + f-1 : 0.015440 + f+2 : 0.007743 + f-2 : 0.007161 + f+3 : 0.006706 + f-3 : 0.006016 + g0 : 0.000540 g : 0.002852 + g+1 : 0.000046 + g-1 : 0.000208 + g+2 : 0.000292 + g-2 : 0.000218 + g+3 : 0.000438 + g-3 : 0.000322 + g+4 : 0.000503 + g-4 : 0.000286 + + 5 C s : 2.571788 s : 2.571788 + pz : 0.983813 p : 2.789954 + px : 0.814803 + py : 0.991338 + dz2 : 0.114900 d : 0.366213 + dxz : 0.022199 + dyz : 0.121379 + dx2y2 : 0.054458 + dxy : 0.053277 + f0 : 0.006881 f : 0.037593 + f+1 : 0.001534 + f-1 : 0.009637 + f+2 : 0.005926 + f-2 : 0.005110 + f+3 : 0.005153 + f-3 : 0.003353 + g0 : 0.000476 g : 0.002367 + g+1 : 0.000033 + g-1 : 0.000156 + g+2 : 0.000242 + g-2 : 0.000169 + g+3 : 0.000465 + g-3 : 0.000190 + g+4 : 0.000344 + g-4 : 0.000292 + + 6 C s : 2.493645 s : 2.493645 + pz : 0.926243 p : 2.767386 + px : 0.925112 + py : 0.916030 + dz2 : 0.111229 d : 0.576691 + dxz : 0.115082 + dyz : 0.145527 + dx2y2 : 0.099911 + dxy : 0.104943 + f0 : 0.010814 f : 0.059481 + f+1 : 0.007139 + f-1 : 0.007686 + f+2 : 0.008701 + f-2 : 0.010102 + f+3 : 0.007089 + f-3 : 0.007951 + g0 : 0.000243 g : 0.001787 + g+1 : 0.000245 + g-1 : 0.000208 + g+2 : 0.000205 + g-2 : 0.000189 + g+3 : 0.000219 + g-3 : 0.000125 + g+4 : 0.000078 + g-4 : 0.000274 + + 7 C s : 2.561826 s : 2.561826 + pz : 0.936087 p : 2.758807 + px : 0.816013 + py : 1.006708 + dz2 : 0.122364 d : 0.562790 + dxz : 0.089920 + dyz : 0.192360 + dx2y2 : 0.063635 + dxy : 0.094511 + f0 : 0.008681 f : 0.052807 + f+1 : 0.006835 + f-1 : 0.013281 + f+2 : 0.007599 + f-2 : 0.006369 + f+3 : 0.005957 + f-3 : 0.004085 + g0 : 0.000372 g : 0.002840 + g+1 : 0.000209 + g-1 : 0.000304 + g+2 : 0.000343 + g-2 : 0.000352 + g+3 : 0.000475 + g-3 : 0.000152 + g+4 : 0.000363 + g-4 : 0.000270 + + 8 C s : 2.572942 s : 2.572942 + pz : 0.971641 p : 2.793564 + px : 0.830923 + py : 0.991000 + dz2 : 0.085266 d : 0.367485 + dxz : 0.025018 + dyz : 0.132451 + dx2y2 : 0.052866 + dxy : 0.071884 + f0 : 0.005324 f : 0.037582 + f+1 : 0.002409 + f-1 : 0.009305 + f+2 : 0.006033 + f-2 : 0.004771 + f+3 : 0.006038 + f-3 : 0.003701 + g0 : 0.000237 g : 0.002365 + g+1 : 0.000159 + g-1 : 0.000259 + g+2 : 0.000237 + g-2 : 0.000210 + g+3 : 0.000447 + g-3 : 0.000166 + g+4 : 0.000374 + g-4 : 0.000278 + + 9 C s : 2.570236 s : 2.570236 + pz : 0.848603 p : 2.806721 + px : 0.978272 + py : 0.979846 + dz2 : 0.036258 d : 0.368747 + dxz : 0.043141 + dyz : 0.055834 + dx2y2 : 0.107838 + dxy : 0.125676 + f0 : 0.003227 f : 0.037622 + f+1 : 0.001654 + f-1 : 0.004161 + f+2 : 0.006085 + f-2 : 0.006128 + f+3 : 0.008954 + f-3 : 0.007412 + g0 : 0.000374 g : 0.002371 + g+1 : 0.000262 + g-1 : 0.000191 + g+2 : 0.000135 + g-2 : 0.000135 + g+3 : 0.000452 + g-3 : 0.000339 + g+4 : 0.000380 + g-4 : 0.000104 + + 10 H s : 0.777822 s : 0.777822 + pz : 0.061014 p : 0.233717 + px : 0.086314 + py : 0.086389 + dz2 : 0.006664 d : 0.063009 + dxz : 0.009056 + dyz : 0.010151 + dx2y2 : 0.020867 + dxy : 0.016271 + f0 : 0.000158 f : 0.001663 + f+1 : 0.000152 + f-1 : 0.000147 + f+2 : 0.000042 + f-2 : 0.000315 + f+3 : 0.000410 + f-3 : 0.000438 + + 11 H s : 0.740045 s : 0.740045 + pz : 0.115107 p : 0.235443 + px : 0.055938 + py : 0.064399 + dz2 : 0.020361 d : 0.065949 + dxz : 0.020268 + dyz : 0.022295 + dx2y2 : 0.000855 + dxy : 0.002170 + f0 : 0.000495 f : 0.001677 + f+1 : 0.000465 + f-1 : 0.000550 + f+2 : 0.000049 + f-2 : 0.000112 + f+3 : 0.000005 + f-3 : 0.000001 + + 12 H s : 0.735977 s : 0.735977 + pz : 0.074110 p : 0.241905 + px : 0.065730 + py : 0.102065 + dz2 : 0.013762 d : 0.066229 + dxz : 0.004386 + dyz : 0.015549 + dx2y2 : 0.015134 + dxy : 0.017398 + f0 : 0.000114 f : 0.001683 + f+1 : 0.000052 + f-1 : 0.000448 + f+2 : 0.000242 + f-2 : 0.000203 + f+3 : 0.000305 + f-3 : 0.000318 + + 13 H s : 0.737390 s : 0.737390 + pz : 0.117516 p : 0.238276 + px : 0.057535 + py : 0.063226 + dz2 : 0.020957 d : 0.066165 + dxz : 0.020194 + dyz : 0.022105 + dx2y2 : 0.000748 + dxy : 0.002161 + f0 : 0.000506 f : 0.001699 + f+1 : 0.000473 + f-1 : 0.000554 + f+2 : 0.000045 + f-2 : 0.000114 + f+3 : 0.000005 + f-3 : 0.000001 + + 14 H s : 0.740006 s : 0.740006 + pz : 0.073723 p : 0.233123 + px : 0.058120 + py : 0.101280 + dz2 : 0.014002 d : 0.066264 + dxz : 0.004741 + dyz : 0.015598 + dx2y2 : 0.014473 + dxy : 0.017450 + f0 : 0.000123 f : 0.001700 + f+1 : 0.000048 + f-1 : 0.000453 + f+2 : 0.000249 + f-2 : 0.000218 + f+3 : 0.000307 + f-3 : 0.000300 + + 15 H s : 0.737366 s : 0.737366 + pz : 0.117595 p : 0.230992 + px : 0.055075 + py : 0.058322 + dz2 : 0.022539 d : 0.068054 + dxz : 0.020460 + dyz : 0.021417 + dx2y2 : 0.001069 + dxy : 0.002569 + f0 : 0.000556 f : 0.001756 + f+1 : 0.000490 + f-1 : 0.000523 + f+2 : 0.000057 + f-2 : 0.000122 + f+3 : 0.000006 + f-3 : 0.000001 + + 16 H s : 0.766549 s : 0.766549 + pz : 0.123353 p : 0.235288 + px : 0.058246 + py : 0.053688 + dz2 : 0.022506 d : 0.063524 + dxz : 0.018544 + dyz : 0.021699 + dx2y2 : 0.000331 + dxy : 0.000444 + f0 : 0.000549 f : 0.001670 + f+1 : 0.000508 + f-1 : 0.000578 + f+2 : 0.000014 + f-2 : 0.000020 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.793192 s : 0.793192 + pz : 0.077566 p : 0.241775 + px : 0.072491 + py : 0.091719 + dz2 : 0.013632 d : 0.061579 + dxz : 0.006599 + dyz : 0.014703 + dx2y2 : 0.013352 + dxy : 0.013292 + f0 : 0.000139 f : 0.001627 + f+1 : 0.000074 + f-1 : 0.000405 + f+2 : 0.000270 + f-2 : 0.000268 + f+3 : 0.000206 + f-3 : 0.000267 + + 18 H s : 0.787940 s : 0.787940 + pz : 0.121893 p : 0.242469 + px : 0.064323 + py : 0.056253 + dz2 : 0.020750 d : 0.061924 + dxz : 0.018900 + dyz : 0.021438 + dx2y2 : 0.000378 + dxy : 0.000458 + f0 : 0.000511 f : 0.001619 + f+1 : 0.000501 + f-1 : 0.000547 + f+2 : 0.000024 + f-2 : 0.000034 + f+3 : 0.000001 + f-3 : 0.000000 + + 19 H s : 0.743309 s : 0.743309 + pz : 0.068641 p : 0.232781 + px : 0.099814 + py : 0.064326 + dz2 : 0.011228 d : 0.065778 + dxz : 0.016429 + dyz : 0.005780 + dx2y2 : 0.015312 + dxy : 0.017028 + f0 : 0.000115 f : 0.001685 + f+1 : 0.000376 + f-1 : 0.000078 + f+2 : 0.000259 + f-2 : 0.000238 + f+3 : 0.000330 + f-3 : 0.000288 + + 20 H s : 0.744420 s : 0.744420 + pz : 0.075352 p : 0.232072 + px : 0.066384 + py : 0.090336 + dz2 : 0.015198 d : 0.065970 + dxz : 0.007662 + dyz : 0.015275 + dx2y2 : 0.013719 + dxy : 0.014116 + f0 : 0.000154 f : 0.001699 + f+1 : 0.000118 + f-1 : 0.000403 + f+2 : 0.000304 + f-2 : 0.000274 + f+3 : 0.000185 + f-3 : 0.000263 + + 21 H s : 0.773195 s : 0.773195 + pz : 0.079183 p : 0.236663 + px : 0.073817 + py : 0.083663 + dz2 : 0.015183 d : 0.063321 + dxz : 0.010318 + dyz : 0.013499 + dx2y2 : 0.012522 + dxy : 0.011799 + f0 : 0.000168 f : 0.001668 + f+1 : 0.000200 + f-1 : 0.000330 + f+2 : 0.000299 + f-2 : 0.000301 + f+3 : 0.000162 + f-3 : 0.000209 + + 22 H s : 0.793558 s : 0.793558 + pz : 0.114081 p : 0.241758 + px : 0.068366 + py : 0.059311 + dz2 : 0.019970 d : 0.061557 + dxz : 0.017183 + dyz : 0.019267 + dx2y2 : 0.002448 + dxy : 0.002689 + f0 : 0.000490 f : 0.001627 + f+1 : 0.000390 + f-1 : 0.000430 + f+2 : 0.000140 + f-2 : 0.000160 + f+3 : 0.000011 + f-3 : 0.000007 + + 23 H s : 0.789443 s : 0.789443 + pz : 0.082250 p : 0.242582 + px : 0.078054 + py : 0.082278 + dz2 : 0.014270 d : 0.061929 + dxz : 0.009147 + dyz : 0.013040 + dx2y2 : 0.013224 + dxy : 0.012248 + f0 : 0.000148 f : 0.001619 + f+1 : 0.000164 + f-1 : 0.000316 + f+2 : 0.000287 + f-2 : 0.000283 + f+3 : 0.000178 + f-3 : 0.000244 + + 24 H s : 0.792507 s : 0.792507 + pz : 0.070043 p : 0.243237 + px : 0.114980 + py : 0.058213 + dz2 : 0.007454 d : 0.061891 + dxz : 0.017748 + dyz : 0.002159 + dx2y2 : 0.015054 + dxy : 0.019476 + f0 : 0.000129 f : 0.001637 + f+1 : 0.000323 + f-1 : 0.000028 + f+2 : 0.000279 + f-2 : 0.000124 + f+3 : 0.000322 + f-3 : 0.000432 + + 25 H s : 0.785221 s : 0.785221 + pz : 0.068964 p : 0.251262 + px : 0.092466 + py : 0.089831 + dz2 : 0.006603 d : 0.062209 + dxz : 0.008448 + dyz : 0.011428 + dx2y2 : 0.020510 + dxy : 0.015221 + f0 : 0.000152 f : 0.001630 + f+1 : 0.000133 + f-1 : 0.000175 + f+2 : 0.000059 + f-2 : 0.000315 + f+3 : 0.000374 + f-3 : 0.000422 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0946 6.0000 -0.0946 3.7974 3.7974 -0.0000 + 1 C 6.2429 6.0000 -0.2429 3.6838 3.6838 -0.0000 + 2 C 6.1962 6.0000 -0.1962 3.5969 3.5969 -0.0000 + 3 C 6.0771 6.0000 -0.0771 3.6532 3.6532 0.0000 + 4 C 6.1549 6.0000 -0.1549 3.8374 3.8374 -0.0000 + 5 C 6.2573 6.0000 -0.2573 3.8697 3.8697 0.0000 + 6 C 6.1369 6.0000 -0.1369 3.7526 3.7526 0.0000 + 7 C 6.1434 6.0000 -0.1434 3.8706 3.8706 0.0000 + 8 C 6.2547 6.0000 -0.2547 3.8743 3.8743 0.0000 + 9 C 6.2803 6.0000 -0.2803 3.9179 3.9179 0.0000 + 10 H 0.8975 1.0000 0.1025 1.0152 1.0152 -0.0000 + 11 H 0.8859 1.0000 0.1141 1.0088 1.0088 0.0000 + 12 H 0.8561 1.0000 0.1439 0.9840 0.9840 -0.0000 + 13 H 0.8576 1.0000 0.1424 1.0072 1.0072 -0.0000 + 14 H 0.8651 1.0000 0.1349 1.0150 1.0150 -0.0000 + 15 H 0.8827 1.0000 0.1173 1.0109 1.0109 0.0000 + 16 H 0.8820 1.0000 0.1180 1.0167 1.0167 0.0000 + 17 H 0.8825 1.0000 0.1175 1.0219 1.0219 -0.0000 + 18 H 0.9009 1.0000 0.0991 1.0453 1.0453 0.0000 + 19 H 0.8896 1.0000 0.1104 1.0337 1.0337 -0.0000 + 20 H 0.9081 1.0000 0.0919 1.0153 1.0153 0.0000 + 21 H 0.8966 1.0000 0.1034 1.0120 1.0120 -0.0000 + 22 H 0.8827 1.0000 0.1173 1.0233 1.0233 -0.0000 + 23 H 0.8981 1.0000 0.1019 1.0401 1.0401 0.0000 + 24 H 0.8726 1.0000 0.1274 1.0164 1.0164 0.0000 + 25 H 0.9037 1.0000 0.0963 1.0352 1.0352 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9635 B( 0-C , 9-C ) : 1.8390 B( 0-C , 10-H ) : 1.0044 +B( 1-C , 2-C ) : 0.8202 B( 1-C , 11-H ) : 0.9682 B( 1-C , 12-H ) : 0.9467 +B( 2-C , 3-C ) : 0.7957 B( 2-C , 13-H ) : 0.9724 B( 2-C , 14-H ) : 0.9770 +B( 3-C , 4-C ) : 1.0106 B( 3-C , 6-C ) : 0.8169 B( 3-C , 15-H ) : 0.9818 +B( 4-C , 5-C ) : 1.7943 B( 4-C , 16-H ) : 0.9948 B( 5-C , 17-H ) : 1.0038 +B( 5-C , 18-H ) : 1.0134 B( 6-C , 7-C ) : 0.9910 B( 6-C , 19-H ) : 0.9742 +B( 6-C , 20-H ) : 0.9827 B( 7-C , 8-C ) : 1.8044 B( 7-C , 21-H ) : 1.0109 +B( 8-C , 22-H ) : 1.0013 B( 8-C , 23-H ) : 1.0079 B( 9-C , 24-H ) : 0.9958 +B( 9-C , 25-H ) : 1.0081 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 49 sec + +Total time .... 109.569 sec +Sum of individual times .... 104.471 sec ( 95.3%) + +SCF preparation .... 0.778 sec ( 0.7%) +Fock matrix formation .... 94.928 sec ( 86.6%) + Startup .... 0.215 sec ( 0.2% of F) + Split-RI-J .... 62.041 sec ( 65.4% of F) + XC integration .... 36.507 sec ( 38.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.486 sec ( 6.8% of XC) + Density eval. .... 12.149 sec ( 33.3% of XC) + XC-Functional eval. .... 0.194 sec ( 0.5% of XC) + XC-Potential eval. .... 16.763 sec ( 45.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.874 sec ( 0.8%) +Total Energy calculation .... 0.413 sec ( 0.4%) +Population analysis .... 0.300 sec ( 0.3%) +Orbital Transformation .... 0.991 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.533 sec ( 3.2%) +SOSCF solution .... 2.653 sec ( 2.4%) +Finished LeanSCF after 109.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 161.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 26 +Number of basis functions ... 1248 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 26 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0487, -0.0414, -0.0130) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.4 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 39.1 sec) + DFT XC-terms ... done ( 53.1 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 38 NV=1210 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.6 sec) + Recalculating density on grid ... done ( 1.4 sec) + Calculating the xc-kernel ... done ( 0.1 sec) + Building VXC[dS/dB_ij] ... done ( 11.3 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (107.2 sec) + + +Property integrals calculated in 107.4 sec + +Maximum memory used throughout the entire PROPINT-calculation: 351.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -390.861545444340 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 26 +Number of basis functions ... 1248 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.048741 -0.041408 -0.013015 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 78 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_nmr.grid_cpscf.tmp) +Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1248 +Dimension of the CPSCF-problem ... 45980 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 1.9267e-01 ( 2.5 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.2448e-03 ( 4.1 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.5196e-05 ( 4.4 sec 3/ 3 done) + +CP-SCF equations solved in 11.1 sec +Response densities calculated in 0.3 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 199.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 26 +Number of basis functions ... 1248 +Max core memory ... 4096 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 ... -0.048741 -0.041408 -0.013015 + +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 ... YES ( 26 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 : -390.8615454443398676 Eh +Basis : AO + X Y Z +Electronic contribution: -0.791594817 -0.681459368 -0.028082402 +Nuclear contribution : 0.686793192 0.583457362 0.183386578 + ----------------------------------------- +Total Dipole Moment : -0.104801625 -0.098002006 0.155304176 + ----------------------------------------- +Magnitude (a.u.) : 0.211440680 +Magnitude (Debye) : 0.537439497 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.046223 0.027582 0.018839 +Rotational constants in MHz : 1385.716433 826.878722 564.778290 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.083506 -0.158905 0.111728 +x,y,z [Debye]: -0.212256 -0.403904 0.283990 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 5.4 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.177 1.771 -8.472 + 0.481 255.334 -16.073 + -9.446 -13.194 235.610 + +Paramagnetic contribution to the shielding tensor (ppm): + -323.128 59.184 22.927 + 56.332 -225.193 59.081 + 25.538 56.648 -112.019 + +Total shielding tensor (ppm): + -56.951 60.955 14.456 + 56.813 30.141 43.008 + 16.093 43.454 123.591 + + + Diagonalized sT*s matrix: + + sDSO 268.213 262.472 226.436 iso= 252.374 + sPSO -232.200 -349.056 -79.083 iso= -220.113 + --------------- --------------- --------------- + Total 36.013 -86.584 147.353 iso= 32.260 + + Orientation: + X 0.4556320 0.8711396 0.1830719 + Y 0.7613889 -0.4879341 0.4268573 + Z -0.4611793 0.0551010 0.8855945 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 259.855 -7.428 -2.324 + -1.560 241.204 0.519 + -3.363 1.161 240.073 + +Paramagnetic contribution to the shielding tensor (ppm): + -99.530 3.672 -1.162 + -2.002 -113.682 2.380 + -0.289 0.747 -100.122 + +Total shielding tensor (ppm): + 160.325 -3.756 -3.485 + -3.562 127.522 2.899 + -3.652 1.907 139.951 + + + Diagonalized sT*s matrix: + + sDSO 240.352 239.747 261.032 iso= 247.044 + sPSO -113.547 -100.163 -99.624 iso= -104.445 + --------------- --------------- --------------- + Total 126.805 139.584 161.408 iso= 142.599 + + Orientation: + X 0.0912649 -0.1909577 -0.9773464 + Y 0.9839550 -0.1338012 0.1180246 + Z -0.1533078 -0.9724363 0.1756824 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.408 -4.910 -6.107 + -5.455 247.253 -0.307 + -3.996 0.435 244.371 + +Paramagnetic contribution to the shielding tensor (ppm): + -111.002 11.536 4.560 + 5.679 -103.208 4.132 + 2.502 7.366 -105.456 + +Total shielding tensor (ppm): + 155.405 6.626 -1.547 + 0.224 144.045 3.826 + -1.494 7.801 138.915 + + + Diagonalized sT*s matrix: + + sDSO 245.327 250.681 262.024 iso= 252.677 + sPSO -110.683 -103.317 -105.667 iso= -106.556 + --------------- --------------- --------------- + Total 134.644 147.364 156.357 iso= 146.122 + + Orientation: + X 0.1570941 -0.2343303 -0.9593804 + Y -0.5508640 0.7854884 -0.2820583 + Z 0.8196769 0.5727978 -0.0056885 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 255.338 1.309 -5.718 + -2.122 253.119 2.910 + -4.864 7.748 236.416 + +Paramagnetic contribution to the shielding tensor (ppm): + -127.064 -3.941 11.825 + 8.503 -125.283 1.001 + 9.153 -2.102 -110.379 + +Total shielding tensor (ppm): + 128.274 -2.632 6.107 + 6.380 127.836 3.911 + 4.289 5.646 126.037 + + + Diagonalized sT*s matrix: + + sDSO 243.185 254.544 247.144 iso= 248.291 + sPSO -122.521 -128.375 -111.830 iso= -120.909 + --------------- --------------- --------------- + Total 120.665 126.169 135.314 iso= 127.383 + + Orientation: + X -0.4501603 -0.6632767 -0.5978459 + Y -0.4022052 0.7483681 -0.5274240 + Z 0.7972369 0.0030314 -0.6036589 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 249.165 13.124 -1.386 + 11.041 270.248 0.481 + 1.621 -3.703 264.013 + +Paramagnetic contribution to the shielding tensor (ppm): + -118.983 -52.619 -26.281 + -45.167 -233.664 -30.561 + -24.324 -18.154 -344.794 + +Total shielding tensor (ppm): + 130.182 -39.494 -27.667 + -34.126 36.585 -30.080 + -22.704 -21.857 -80.780 + + + Diagonalized sT*s matrix: + + sDSO 275.484 263.933 244.008 iso= 261.142 + sPSO -243.085 -354.038 -100.317 iso= -232.480 + --------------- --------------- --------------- + Total 32.400 -90.104 143.691 iso= 28.662 + + Orientation: + X 0.3044651 0.1595000 -0.9390744 + Y 0.9316506 0.1553929 0.3284513 + Z -0.1983135 0.9748912 0.1012866 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 237.177 15.599 -1.413 + 16.583 265.446 -6.749 + -2.793 -5.901 258.954 + +Paramagnetic contribution to the shielding tensor (ppm): + -100.715 -44.503 -25.151 + -47.290 -197.173 -33.674 + -24.762 -39.173 -283.306 + +Total shielding tensor (ppm): + 136.461 -28.904 -26.565 + -30.707 68.273 -40.423 + -27.556 -45.074 -24.352 + + + Diagonalized sT*s matrix: + + sDSO 256.300 274.725 230.551 iso= 253.859 + sPSO -303.849 -195.173 -82.173 iso= -193.732 + --------------- --------------- --------------- + Total -47.549 79.552 148.379 iso= 60.127 + + Orientation: + X 0.1735660 0.2659865 -0.9482226 + Y 0.3191157 0.8956970 0.3096646 + Z 0.9316867 -0.3563399 0.0705821 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.805 -10.328 1.489 + -9.715 245.639 -5.811 + -10.420 1.593 248.912 + +Paramagnetic contribution to the shielding tensor (ppm): + -120.001 -4.233 -1.608 + -0.456 -112.941 6.189 + 16.145 -5.997 -120.134 + +Total shielding tensor (ppm): + 128.804 -14.560 -0.119 + -10.172 132.698 0.377 + 5.725 -4.404 128.778 + + + Diagonalized sT*s matrix: + + sDSO 238.591 248.726 256.039 iso= 247.785 + sPSO -120.424 -120.617 -112.035 iso= -117.692 + --------------- --------------- --------------- + Total 118.167 128.109 144.004 iso= 130.093 + + Orientation: + X 0.7687700 -0.0635225 0.6363628 + Y 0.6337002 0.2096613 -0.7446248 + Z -0.0861202 0.9757085 0.2014356 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 246.561 1.452 4.653 + 6.925 257.767 -11.274 + 10.377 -10.440 255.981 + +Paramagnetic contribution to the shielding tensor (ppm): + -137.234 -59.377 -76.594 + -59.794 -220.333 -8.331 + -85.419 -13.140 -294.589 + +Total shielding tensor (ppm): + 109.327 -57.924 -71.941 + -52.868 37.434 -19.605 + -75.042 -23.581 -38.608 + + + Diagonalized sT*s matrix: + + sDSO 266.098 254.261 239.950 iso= 253.436 + sPSO -230.800 -337.622 -83.734 iso= -217.385 + --------------- --------------- --------------- + Total 35.299 -83.361 156.216 iso= 36.051 + + Orientation: + X 0.1838390 0.4329296 -0.8824824 + Y 0.8419178 0.3940133 0.3686842 + Z -0.5073241 0.8107561 0.2920561 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 238.839 8.530 5.562 + 0.789 268.805 -4.618 + 9.414 -7.936 256.289 + +Paramagnetic contribution to the shielding tensor (ppm): + -126.620 -41.922 -70.117 + -35.528 -189.761 -17.959 + -72.169 -11.632 -273.785 + +Total shielding tensor (ppm): + 112.219 -33.392 -64.555 + -34.739 79.044 -22.577 + -62.755 -19.568 -17.496 + + + Diagonalized sT*s matrix: + + sDSO 257.673 270.365 235.895 iso= 254.644 + sPSO -308.775 -192.604 -88.786 iso= -196.722 + --------------- --------------- --------------- + Total -51.103 77.761 147.109 iso= 57.922 + + Orientation: + X 0.4121932 -0.2094125 0.8867036 + Y 0.3064877 -0.8846380 -0.3513986 + Z 0.8579989 0.4166078 -0.3004594 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.130 2.367 -6.853 + 2.613 261.631 -13.750 + -7.375 -14.732 239.683 + +Paramagnetic contribution to the shielding tensor (ppm): + -288.457 42.369 26.213 + 36.453 -184.078 45.044 + 28.745 44.605 -96.729 + +Total shielding tensor (ppm): + -28.327 44.736 19.360 + 39.066 77.553 31.294 + 21.370 29.872 142.955 + + + Diagonalized sT*s matrix: + + sDSO 259.612 270.160 231.672 iso= 253.815 + sPSO -301.840 -197.339 -70.085 iso= -189.755 + --------------- --------------- --------------- + Total -42.228 72.821 161.588 iso= 64.060 + + Orientation: + X 0.9689639 0.1637618 0.1851783 + Y -0.2283822 0.8797191 0.4170561 + Z -0.0946070 -0.4464038 0.8898164 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 36.197 -10.392 0.880 + -8.294 30.605 -7.470 + -1.197 -5.645 17.643 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.975 11.946 -2.095 + 9.310 -5.791 6.384 + 0.126 4.529 6.104 + +Total shielding tensor (ppm): + 26.223 1.554 -1.215 + 1.016 24.815 -1.086 + -1.071 -1.116 23.747 + + + Diagonalized sT*s matrix: + + sDSO 14.216 42.868 27.361 iso= 28.148 + sPSO 8.801 -18.709 0.246 iso= -3.220 + --------------- --------------- --------------- + Total 23.017 24.159 27.608 iso= 24.928 + + Orientation: + X 0.1366246 -0.6177340 -0.7744278 + Y 0.4443294 0.7369221 -0.5094283 + Z 0.8853841 -0.2745006 0.3751591 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.418 -2.499 0.714 + 0.174 29.314 -2.799 + 4.057 -0.486 41.111 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.399 1.512 0.474 + -1.427 -3.063 0.087 + -3.100 -3.264 -9.350 + +Total shielding tensor (ppm): + 29.817 -0.988 1.188 + -1.253 26.251 -2.712 + 0.957 -3.750 31.761 + + + Diagonalized sT*s matrix: + + sDSO 30.038 29.281 40.524 iso= 33.281 + sPSO -5.344 0.072 -6.742 iso= -4.005 + --------------- --------------- --------------- + Total 24.694 29.353 33.782 iso= 29.276 + + Orientation: + X 0.1122184 0.9324326 0.3434769 + Y 0.9065380 0.0454889 -0.4196660 + Z 0.4069347 -0.3584691 0.8401810 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.872 -1.702 0.763 + 0.591 37.979 7.759 + -1.423 5.378 31.747 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.120 2.491 -0.968 + -0.492 -6.262 -5.995 + 1.206 -2.378 -7.317 + +Total shielding tensor (ppm): + 30.751 0.789 -0.205 + 0.099 31.718 1.764 + -0.217 3.000 24.431 + + + Diagonalized sT*s matrix: + + sDSO 28.722 31.606 40.270 iso= 33.533 + sPSO -5.016 -0.916 -7.767 iso= -4.566 + --------------- --------------- --------------- + Total 23.707 30.690 32.503 iso= 28.966 + + Orientation: + X 0.0479241 -0.9786379 -0.1999279 + Y -0.2761442 0.1793756 -0.9442292 + Z 0.9599207 0.1004602 -0.2616487 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 36.829 -1.072 -2.612 + -2.167 30.096 -1.361 + -2.870 -1.977 48.726 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.879 -0.463 2.427 + 1.163 -3.480 -1.390 + 3.005 -1.342 -17.910 + +Total shielding tensor (ppm): + 30.950 -1.534 -0.185 + -1.004 26.615 -2.752 + 0.135 -3.320 30.816 + + + Diagonalized sT*s matrix: + + sDSO 31.769 40.737 43.145 iso= 38.550 + sPSO -6.956 -9.789 -10.523 iso= -9.090 + --------------- --------------- --------------- + Total 24.813 30.948 32.621 iso= 29.461 + + Orientation: + X -0.1885750 0.9162545 0.3534362 + Y -0.8739492 0.0075855 -0.4859581 + Z -0.4479422 -0.4005248 0.7993295 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.430 2.328 -1.285 + 4.114 39.895 6.905 + 1.931 8.109 37.096 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.362 -0.761 2.273 + -3.201 -7.947 -4.952 + -2.257 -5.071 -10.869 + +Total shielding tensor (ppm): + 31.068 1.567 0.988 + 0.913 31.948 1.953 + -0.326 3.038 26.227 + + + Diagonalized sT*s matrix: + + sDSO 32.538 34.803 45.080 iso= 37.474 + sPSO -7.248 -4.392 -11.538 iso= -7.726 + --------------- --------------- --------------- + Total 25.290 30.411 33.542 iso= 29.748 + + Orientation: + X 0.0127058 -0.8926169 -0.4506370 + Y -0.3459283 0.4189206 -0.8395470 + Z 0.9381749 0.1665552 -0.3034587 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.991 0.229 -1.306 + -1.491 32.715 -1.618 + -1.540 2.228 43.136 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.027 -0.789 1.728 + 0.931 -4.696 0.418 + 0.568 -4.760 -12.133 + +Total shielding tensor (ppm): + 27.964 -0.559 0.422 + -0.560 28.019 -1.200 + -0.972 -2.533 31.003 + + + Diagonalized sT*s matrix: + + sDSO 33.844 35.121 40.876 iso= 36.614 + sPSO -7.053 -6.826 -8.977 iso= -7.619 + --------------- --------------- --------------- + Total 26.792 28.295 31.899 iso= 28.995 + + Orientation: + X 0.4621033 0.8867320 -0.0129207 + Y 0.7925401 -0.4194668 -0.4426374 + Z 0.3979205 -0.1943040 0.8966076 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.260 1.427 -0.989 + 2.092 31.293 0.291 + 0.944 -2.332 47.237 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.929 -0.946 1.531 + -1.004 -2.877 -0.292 + 0.419 3.249 -25.142 + +Total shielding tensor (ppm): + 25.332 0.481 0.543 + 1.088 28.416 -0.000 + 1.363 0.918 22.094 + + + Diagonalized sT*s matrix: + + sDSO 46.286 30.440 32.064 iso= 36.263 + sPSO -24.459 -5.098 -3.391 iso= -10.983 + --------------- --------------- --------------- + Total 21.827 25.342 28.673 iso= 25.281 + + Orientation: + X -0.2458692 0.9331122 0.2623929 + Y -0.0270833 -0.2772103 0.9604275 + Z 0.9689246 0.2290331 0.0934292 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 19.361 9.375 2.752 + 11.977 36.078 5.324 + 3.215 5.009 30.954 + +Paramagnetic contribution to the shielding tensor (ppm): + 6.264 -7.657 -2.743 + -10.167 -6.991 -5.723 + -3.986 -7.174 -7.681 + +Total shielding tensor (ppm): + 25.625 1.717 0.010 + 1.810 29.087 -0.399 + -0.771 -2.165 23.273 + + + Diagonalized sT*s matrix: + + sDSO 33.018 14.528 38.846 iso= 28.798 + sPSO -10.013 10.367 -8.762 iso= -2.803 + --------------- --------------- --------------- + Total 23.006 24.895 30.084 iso= 25.995 + + Orientation: + X -0.0038335 -0.9262027 -0.3770064 + Y 0.1891212 0.3695340 -0.9097680 + Z 0.9819463 -0.0747876 0.1737480 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 22.204 4.312 -0.908 + 5.333 29.196 -4.446 + -2.557 -2.811 42.700 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.717 -3.310 -0.576 + -4.101 -0.856 0.855 + 1.789 1.320 -19.060 + +Total shielding tensor (ppm): + 25.921 1.002 -1.484 + 1.233 28.341 -3.591 + -0.768 -1.491 23.640 + + + Diagonalized sT*s matrix: + + sDSO 37.674 19.833 36.594 iso= 31.367 + sPSO -15.248 5.654 -6.605 iso= -5.400 + --------------- --------------- --------------- + Total 22.426 25.488 29.989 iso= 25.967 + + Orientation: + X 0.1880813 -0.9203917 -0.3427894 + Y 0.3765523 0.3899227 -0.8403384 + Z 0.9071019 0.0289737 0.4199128 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 40.586 0.734 -6.265 + -0.261 21.775 -1.236 + -13.831 1.979 27.513 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.255 -0.990 2.912 + -1.023 5.133 0.467 + 11.083 -3.679 0.010 + +Total shielding tensor (ppm): + 31.331 -0.256 -3.353 + -1.285 26.908 -0.769 + -2.748 -1.699 27.523 + + + Diagonalized sT*s matrix: + + sDSO 22.384 21.457 46.033 iso= 29.958 + sPSO 2.436 6.461 -13.010 iso= -1.371 + --------------- --------------- --------------- + Total 24.820 27.919 33.023 iso= 28.587 + + Orientation: + X 0.4017273 -0.2756105 -0.8733007 + Y 0.5683822 0.8227627 0.0018007 + Z 0.7180229 -0.4970919 0.4871783 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.673 -1.217 -0.305 + -1.970 34.997 4.905 + -5.847 10.931 34.019 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.285 -0.818 -0.359 + 0.662 -3.878 -3.213 + 5.950 -8.129 -4.951 + +Total shielding tensor (ppm): + 26.388 -2.035 -0.664 + -1.308 31.119 1.692 + 0.103 2.801 29.068 + + + Diagonalized sT*s matrix: + + sDSO 31.146 27.088 42.455 iso= 33.563 + sPSO -5.357 0.761 -9.518 iso= -4.705 + --------------- --------------- --------------- + Total 25.788 27.849 32.937 iso= 28.858 + + Orientation: + X 0.9200801 -0.3205001 -0.2252383 + Y 0.3503240 0.4159208 0.8392157 + Z -0.1752874 -0.8510520 0.4949593 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.047 3.184 4.487 + 5.418 30.410 1.740 + 10.481 0.965 31.441 + +Paramagnetic contribution to the shielding tensor (ppm): + -10.322 -4.529 -3.142 + -6.071 -4.274 -4.420 + -9.732 -3.951 -7.085 + +Total shielding tensor (ppm): + 24.726 -1.346 1.345 + -0.653 26.135 -2.679 + 0.749 -2.986 24.356 + + + Diagonalized sT*s matrix: + + sDSO 30.380 35.778 30.740 iso= 32.299 + sPSO -8.133 -11.532 -2.016 iso= -7.227 + --------------- --------------- --------------- + Total 22.247 24.246 28.724 iso= 25.072 + + Orientation: + X -0.1188657 0.9370548 0.3283280 + Y 0.5631020 0.3359720 -0.7550092 + Z 0.8177940 -0.0951374 0.5675930 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 19.828 1.484 5.273 + -2.343 29.212 -5.500 + 13.693 -10.248 35.972 + +Paramagnetic contribution to the shielding tensor (ppm): + 5.047 -1.473 -6.093 + 1.921 -1.157 1.725 + -13.837 8.300 -11.062 + +Total shielding tensor (ppm): + 24.874 0.011 -0.819 + -0.423 28.055 -3.774 + -0.144 -1.948 24.910 + + + Diagonalized sT*s matrix: + + sDSO 30.747 16.238 38.027 iso= 28.337 + sPSO -7.676 8.785 -8.281 iso= -2.391 + --------------- --------------- --------------- + Total 23.071 25.023 29.746 iso= 25.946 + + Orientation: + X 0.2791279 0.9602213 -0.0079160 + Y 0.5023108 -0.1530333 -0.8510374 + Z 0.8183956 -0.2335720 0.5250454 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 24.113 5.777 4.998 + -1.963 39.113 6.130 + 3.091 4.918 31.001 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.085 -6.820 -5.376 + 1.853 -9.964 -7.197 + -4.527 -7.938 -7.531 + +Total shielding tensor (ppm): + 25.198 -1.043 -0.378 + -0.111 29.149 -1.066 + -1.436 -3.020 23.471 + + + Diagonalized sT*s matrix: + + sDSO 36.456 22.379 35.394 iso= 31.409 + sPSO -14.031 3.194 -5.572 iso= -5.470 + --------------- --------------- --------------- + Total 22.424 25.573 29.821 iso= 25.939 + + Orientation: + X 0.3434051 0.9380010 -0.0471919 + Y 0.2800555 -0.0543087 0.9584464 + Z 0.8964607 -0.3423517 -0.2813422 + + -------------- + Nucleus 24H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 40.760 2.938 -6.885 + 2.689 24.079 -7.677 + -8.185 -8.436 13.679 + +Paramagnetic contribution to the shielding tensor (ppm): + -14.933 -1.596 6.152 + -0.282 2.795 6.231 + 6.818 7.214 12.017 + +Total shielding tensor (ppm): + 25.827 1.342 -0.733 + 2.407 26.874 -1.446 + -1.366 -1.222 25.696 + + + Diagonalized sT*s matrix: + + sDSO 31.967 8.475 38.075 iso= 26.173 + sPSO -7.564 16.385 -8.942 iso= -0.040 + --------------- --------------- --------------- + Total 24.404 24.860 29.134 iso= 26.132 + + Orientation: + X 0.8028526 0.2203962 -0.5539434 + Y -0.5933065 0.3864503 -0.7061470 + Z 0.0584395 0.8955901 0.4410251 + + -------------- + Nucleus 25H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.243 -3.645 -0.735 + -3.784 36.936 -1.576 + 0.359 -2.961 31.535 + +Paramagnetic contribution to the shielding tensor (ppm): + -8.931 7.713 -1.412 + 5.158 -10.137 -0.046 + -1.415 0.890 -6.323 + +Total shielding tensor (ppm): + 26.312 4.067 -2.146 + 1.374 26.799 -1.622 + -1.056 -2.071 25.212 + + + Diagonalized sT*s matrix: + + sDSO 38.536 31.384 33.794 iso= 34.571 + sPSO -14.720 -7.302 -3.368 iso= -8.463 + --------------- --------------- --------------- + Total 23.816 24.082 30.426 iso= 26.108 + + Orientation: + X 0.6496610 0.4830031 -0.5870678 + Y -0.7149315 0.1256011 -0.6878207 + Z -0.2584832 0.8665635 0.4269123 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 32.260 172.638 + 1 C 142.599 28.213 + 2 C 146.122 15.353 + 3 C 127.383 11.897 + 4 C 28.662 172.544 + 5 C 60.127 132.377 + 6 C 130.093 20.865 + 7 C 36.051 180.247 + 8 C 57.922 133.780 + 9 C 64.060 146.291 + 10 H 24.928 4.019 + 11 H 29.276 6.758 + 12 H 28.966 5.304 + 13 H 29.461 4.741 + 14 H 29.748 5.692 + 15 H 28.995 4.356 + 16 H 25.281 5.088 + 17 H 25.995 6.134 + 18 H 25.967 6.032 + 19 H 28.587 6.654 + 20 H 28.858 6.118 + 21 H 25.072 5.477 + 22 H 25.946 5.699 + 23 H 25.939 5.823 + 24 H 26.132 4.502 + 25 H 26.108 6.478 + + +NMR shielding tensor and spin rotation calculation done in 5.5 sec + +Maximum memory used throughout the entire PROP-calculation: 154.4 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 orca_nmr.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. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 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 ... 247.086 sec (= 4.118 min) +Startup calculation ... 6.415 sec (= 0.107 min) 2.6 % +SCF iterations ... 112.537 sec (= 1.876 min) 45.5 % +Property integrals ... 108.426 sec (= 1.807 min) 43.9 % +SCF Response ... 13.037 sec (= 0.217 min) 5.3 % +Property calculations ... 6.672 sec (= 0.111 min) 2.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 7 seconds 791 msec diff --git a/Butadien/p_{0,3}/orca_opt.out b/Butadien/p_{0,3}/orca_opt.out new file mode 100644 index 0000000..7eb1e0f --- /dev/null +++ b/Butadien/p_{0,3}/orca_opt.out @@ -0,0 +1,8196 @@ + + ***************** + * 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 SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:24:35 2026 + * Host name: algochem-pc1 + * Process ID: 17521 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,3} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +based on EEQ partial charges (D4) + + +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-SVP + 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: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 78 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 112 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4816 0.446281 + 2. B(C 2,C 1) 1.5042 0.410783 + 3. B(C 3,C 2) 1.5115 0.399778 + 4. B(C 4,C 3) 1.4678 0.469396 + 5. B(C 5,C 4) 1.3457 0.735292 + 6. B(C 6,C 3) 1.5187 0.389384 + 7. B(C 7,C 6) 1.4879 0.436012 + 8. B(C 8,C 7) 1.3293 0.780987 + 9. B(C 9,C 0) 1.3154 0.821881 + 10. B(H 10,C 0) 1.0847 0.367153 + 11. B(H 11,C 1) 1.1124 0.331638 + 12. B(H 12,C 1) 1.1064 0.339098 + 13. B(H 13,C 2) 1.1094 0.335290 + 14. B(H 14,C 2) 1.1035 0.342695 + 15. B(H 15,C 3) 1.0958 0.352526 + 16. B(H 16,C 4) 1.0946 0.354055 + 17. B(H 17,C 5) 1.0839 0.368243 + 18. B(H 18,C 5) 1.0936 0.355343 + 19. B(H 19,C 6) 1.1123 0.331733 + 20. B(H 20,C 6) 1.1136 0.330152 + 21. B(H 21,C 7) 1.0831 0.369364 + 22. B(H 22,C 8) 1.0842 0.367803 + 23. B(H 23,C 8) 1.0844 0.367586 + 24. B(H 24,C 9) 1.1021 0.344427 + 25. B(H 25,C 9) 1.0857 0.365819 + 26. A(C 1,C 0,C 9) 124.5293 0.430423 + 27. A(C 9,C 0,H 10) 118.5232 0.371532 + 28. A(C 1,C 0,H 10) 116.9474 0.335061 + 29. A(C 0,C 1,C 2) 113.0120 0.380824 + 30. A(C 2,C 1,H 12) 112.5034 0.326183 + 31. A(C 0,C 1,H 12) 109.1871 0.330674 + 32. A(C 0,C 1,H 11) 107.4156 0.329460 + 33. A(C 2,C 1,H 11) 107.5580 0.324991 + 34. A(H 11,C 1,H 12) 106.8396 0.284436 + 35. A(H 13,C 2,H 14) 107.2052 0.285390 + 36. A(C 1,C 2,C 3) 112.6340 0.373645 + 37. A(C 3,C 2,H 13) 111.2858 0.324127 + 38. A(C 1,C 2,H 13) 107.4856 0.325577 + 39. A(C 1,C 2,H 14) 112.9575 0.326750 + 40. A(C 3,C 2,H 14) 105.1939 0.325293 + 41. A(C 2,C 3,C 4) 113.8416 0.382370 + 42. A(C 4,C 3,C 6) 107.2311 0.380625 + 43. A(C 6,C 3,H 15) 109.6202 0.325397 + 44. A(C 4,C 3,H 15) 109.7516 0.335610 + 45. A(C 2,C 3,H 15) 109.2711 0.326810 + 46. A(C 2,C 3,C 6) 107.0186 0.370219 + 47. A(C 5,C 4,H 16) 116.3382 0.362246 + 48. A(C 3,C 4,H 16) 122.4309 0.335852 + 49. A(C 3,C 4,C 5) 121.2309 0.425754 + 50. A(H 17,C 5,H 18) 119.3186 0.291254 + 51. A(C 4,C 5,H 18) 118.2598 0.362471 + 52. A(C 4,C 5,H 17) 122.4217 0.364687 + 53. A(C 7,C 6,H 19) 108.7314 0.328212 + 54. A(C 3,C 6,H 19) 111.6377 0.322166 + 55. A(C 3,C 6,C 7) 110.3001 0.375796 + 56. A(H 19,C 6,H 20) 107.7649 0.283270 + 57. A(C 7,C 6,H 20) 111.2342 0.327954 + 58. A(C 3,C 6,H 20) 107.1565 0.321914 + 59. A(C 8,C 7,H 21) 119.5636 0.368667 + 60. A(C 6,C 7,H 21) 117.0425 0.334101 + 61. A(C 6,C 7,C 8) 123.3939 0.424728 + 62. A(H 22,C 8,H 23) 116.6439 0.292755 + 63. A(C 7,C 8,H 23) 120.2316 0.368362 + 64. A(C 7,C 8,H 22) 123.1245 0.368399 + 65. A(H 24,C 9,H 25) 117.5390 0.289531 + 66. A(C 0,C 9,H 25) 118.9109 0.371300 + 67. A(C 0,C 9,H 24) 123.5501 0.367476 + 68. D(H 11,C 1,C 0,H 10) 61.5315 0.014690 + 69. D(H 11,C 1,C 0,C 9) -118.4689 0.014690 + 70. D(C 2,C 1,C 0,C 9) 0.0029 0.014690 + 71. D(C 2,C 1,C 0,H 10) -179.9967 0.014690 + 72. D(H 12,C 1,C 0,C 9) 126.0239 0.014690 + 73. D(C 3,C 2,C 1,H 11) -61.6294 0.013366 + 74. D(C 3,C 2,C 1,C 0) 179.9817 0.013366 + 75. D(H 13,C 2,C 1,H 11) 175.4336 0.013366 + 76. D(H 13,C 2,C 1,C 0) 57.0447 0.013366 + 77. D(H 13,C 2,C 1,H 12) -67.1809 0.013366 + 78. D(C 3,C 2,C 1,H 12) 55.7562 0.013366 + 79. D(C 4,C 3,C 2,H 14) 176.5549 0.012681 + 80. D(C 4,C 3,C 2,C 1) -59.9999 0.012681 + 81. D(C 6,C 3,C 2,C 1) -178.2915 0.012681 + 82. D(C 4,C 3,C 2,H 13) 60.7850 0.012681 + 83. D(C 6,C 3,C 2,H 14) 58.2633 0.012681 + 84. D(C 6,C 3,C 2,H 13) -57.5066 0.012681 + 85. D(H 16,C 4,C 3,C 6) 59.9992 0.016244 + 86. D(H 16,C 4,C 3,C 2) -58.1705 0.016244 + 87. D(C 5,C 4,C 3,H 15) -0.9946 0.016244 + 88. D(C 5,C 4,C 3,C 6) -120.0007 0.016244 + 89. D(C 5,C 4,C 3,C 2) 121.8296 0.016244 + 90. D(H 18,C 5,C 4,H 16) 179.9995 0.038412 + 91. D(H 18,C 5,C 4,C 3) -0.0005 0.038412 + 92. D(H 17,C 5,C 4,H 16) -0.0000 0.038412 + 93. D(H 17,C 5,C 4,C 3) 179.9999 0.038412 + 94. D(H 19,C 6,C 3,C 2) -178.9956 0.012056 + 95. D(C 7,C 6,C 3,H 15) 178.3951 0.012056 + 96. D(C 7,C 6,C 3,C 4) -62.5142 0.012056 + 97. D(H 19,C 6,C 3,C 4) 58.4897 0.012056 + 98. D(C 7,C 6,C 3,C 2) 60.0005 0.012056 + 99. D(H 19,C 6,C 3,H 15) -60.6010 0.012056 + 100. D(H 21,C 7,C 6,H 19) -62.7220 0.014032 + 101. D(H 21,C 7,C 6,C 3) 60.0011 0.014032 + 102. D(C 8,C 7,C 6,H 20) -1.2373 0.014032 + 103. D(C 8,C 7,C 6,H 19) 117.2785 0.014032 + 104. D(C 8,C 7,C 6,C 3) -119.9984 0.014032 + 105. D(H 23,C 8,C 7,H 21) 179.9998 0.043852 + 106. D(H 23,C 8,C 7,C 6) -0.0007 0.043852 + 107. D(H 22,C 8,C 7,H 21) 0.0005 0.043852 + 108. D(H 22,C 8,C 7,C 6) 180.0000 0.043852 + 109. D(H 25,C 9,C 0,H 10) 179.9998 0.049102 + 110. D(H 25,C 9,C 0,C 1) 0.0002 0.049102 + 111. D(H 24,C 9,C 0,H 10) -0.0005 0.049102 + 112. D(H 24,C 9,C 0,C 1) 180.0000 0.049102 + ----------------------------------------------------------------- + +Number of atoms .... 26 +Number of degrees of freedom .... 112 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.962706 -0.484809 -0.132262 + C 1.635652 -0.931930 0.351605 + C 0.590495 0.147630 0.283206 + C -0.759731 -0.317704 0.778308 + C -1.312896 -1.446414 0.020287 + C -1.628299 -2.605949 0.625956 + C -1.719300 0.847948 0.614034 + C -1.804237 1.249027 -0.816300 + C -1.481865 2.461095 -1.256643 + C 3.224711 0.724105 -0.579558 + H 3.765106 -1.214410 -0.110957 + H 1.750633 -1.220506 1.419765 + H 1.337478 -1.845340 -0.196849 + H 0.536279 0.492881 -0.769743 + H 0.838438 1.026608 0.902562 + H -0.683756 -0.585183 1.838228 + H -1.491992 -1.397568 -1.058465 + H -2.037717 -3.451447 0.085236 + H -1.462019 -2.689174 1.703652 + H -2.740140 0.592810 0.974701 + H -1.334637 1.681457 1.244495 + H -2.148854 0.499622 -1.518230 + H -1.545430 2.748691 -2.300109 + H -1.135614 3.219650 -0.563371 + H 4.218777 1.039555 -0.935897 + H 2.426214 1.459353 -0.603650 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.598703 -0.916156 -0.249939 + 1 C 6.0000 0 12.011 3.090934 -1.761092 0.664437 + 2 C 6.0000 0 12.011 1.115874 0.278980 0.535182 + 3 C 6.0000 0 12.011 -1.435684 -0.600374 1.470789 + 4 C 6.0000 0 12.011 -2.481014 -2.733326 0.038337 + 5 C 6.0000 0 12.011 -3.077039 -4.924530 1.182885 + 6 C 6.0000 0 12.011 -3.249006 1.602389 1.160356 + 7 C 6.0000 0 12.011 -3.409514 2.360319 -1.542583 + 8 C 6.0000 0 12.011 -2.800319 4.650796 -2.374711 + 9 C 6.0000 0 12.011 6.093821 1.368360 -1.095206 + 10 H 1.0000 0 1.008 7.115019 -2.294902 -0.209678 + 11 H 1.0000 0 1.008 3.308217 -2.306422 2.682967 + 12 H 1.0000 0 1.008 2.527467 -3.487187 -0.371991 + 13 H 1.0000 0 1.008 1.013420 0.931410 -1.454603 + 14 H 1.0000 0 1.008 1.584418 1.940008 1.705595 + 15 H 1.0000 0 1.008 -1.292112 -1.105836 3.473747 + 16 H 1.0000 0 1.008 -2.819456 -2.641021 -2.000209 + 17 H 1.0000 0 1.008 -3.850727 -6.522290 0.161073 + 18 H 1.0000 0 1.008 -2.762816 -5.081802 3.219436 + 19 H 1.0000 0 1.008 -5.178114 1.120249 1.841918 + 20 H 1.0000 0 1.008 -2.522098 3.177493 2.351755 + 21 H 1.0000 0 1.008 -4.060746 0.944149 -2.869039 + 22 H 1.0000 0 1.008 -2.920439 5.194273 -4.346576 + 23 H 1.0000 0 1.008 -2.145999 6.084257 -1.064617 + 24 H 1.0000 0 1.008 7.972333 1.964474 -1.768589 + 25 H 1.0000 0 1.008 4.584880 2.757778 -1.140733 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.481592650240 0.00000000 0.00000000 + C 2 1 0 1.504154703297 113.01195702 0.00000000 + C 3 2 1 1.511546219285 112.63396394 179.98171119 + C 4 3 2 1.467846592041 113.84160862 300.00011701 + C 5 4 3 1.345672845158 121.23088130 121.82960701 + C 4 3 2 1.518717616261 107.01861393 181.70850342 + C 7 4 3 1.487929437092 110.30005830 60.00054146 + C 8 7 4 1.329260885100 123.39392521 240.00156546 + C 1 2 3 1.315368157984 124.52934277 0.00000000 + H 1 2 3 1.084719909574 116.94741029 180.00328171 + H 2 1 3 1.112412928609 107.41558705 241.52821312 + H 2 1 3 1.106357696449 109.18705296 126.02107935 + H 3 2 1 1.109431937641 107.48556692 57.04466346 + H 3 2 1 1.103485346740 112.95749298 298.99447526 + H 4 3 2 1.095786303285 109.27107394 63.08696461 + H 5 4 3 1.094608234226 122.43089330 301.82954040 + H 6 5 4 1.083913319933 122.42167277 179.99991698 + H 6 5 4 1.093619727072 118.25977650 0.00000000 + H 7 4 3 1.112335556176 111.63774475 181.00440189 + H 7 4 3 1.113635465119 107.15645748 298.77892911 + H 8 7 4 1.083085617859 117.04245687 60.00106760 + H 9 8 7 1.084238563046 123.12446798 179.99999648 + H 9 8 7 1.084399146537 120.23158293 0.00000000 + H 10 1 2 1.102113151077 123.55009678 179.99996314 + H 10 1 2 1.085710599090 118.91089164 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.799804350985 0.00000000 0.00000000 + C 2 1 0 2.842440452281 113.01195702 0.00000000 + C 3 2 1 2.856408393213 112.63396394 179.98171119 + C 4 3 2 2.773828065567 113.84160862 300.00011701 + C 5 4 3 2.542953143203 121.23088130 121.82960701 + C 4 3 2 2.869960369495 107.01861393 181.70850342 + C 7 4 3 2.811779142704 110.30005830 60.00054146 + C 8 7 4 2.511939033373 123.39392521 240.00156546 + C 1 2 3 2.485685583869 124.52934277 0.00000000 + H 1 2 3 2.049823561106 116.94741029 180.00328171 + H 2 1 3 2.102155782905 107.41558705 241.52821312 + H 2 1 3 2.090713052445 109.18705296 126.02107935 + H 3 2 1 2.096522526367 107.48556692 57.04466346 + H 3 2 1 2.085285098133 112.95749298 298.99447526 + H 4 3 2 2.070736014510 109.27107394 63.08696461 + H 5 4 3 2.068509786623 122.43089330 301.82954040 + H 6 5 4 2.048299327583 122.42167277 179.99991698 + H 6 5 4 2.066641778820 118.25977650 0.00000000 + H 7 4 3 2.102009570195 111.63774475 181.00440189 + H 7 4 3 2.104466042097 107.15645748 298.77892911 + H 8 7 4 2.046735197343 117.04245687 60.00106760 + H 9 8 7 2.048913947994 123.12446798 179.99999648 + H 9 8 7 2.049217406813 120.23158293 0.00000000 + H 10 1 2 2.082692024129 123.55009678 179.99996314 + H 10 1 2 2.051695692976 118.91089164 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 + + + ************************************************************ + * Program running with 10 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5321 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13097 + la=0 lb=0: 1801 shell pairs + la=1 lb=0: 2014 shell pairs + la=1 lb=1: 595 shell pairs + la=2 lb=0: 553 shell pairs + la=2 lb=1: 314 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.01 + MB left = 4085.99 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 514.671621514531 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.570e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110840 +Total number of batches ... 1745 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4263 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 28.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 666 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 220 + Nuclear Repulsion ENuc .... 514.6716215145 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-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 .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 75.990586411 + EX = -55.838459454 + EC = -2.473764836 + EX+EC = -58.312224290 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 13.0 MB + + + ************************************************************ + * Program running with 10 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 -389.5183785385167994 0.00e+00 8.93e-03 6.39e-02 1.47e-01 0.700 0.2 + 2 -389.6448720482860608 -1.26e-01 6.65e-03 3.90e-02 7.38e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.6918143750671106 -4.69e-02 2.66e-03 1.22e-02 2.50e-02 0.700 0.2 + 4 -389.7186940328220999 -2.69e-02 4.12e-03 2.08e-02 9.29e-03 0.000 0.2 + 5 -389.7782760843228971 -5.96e-02 1.04e-03 5.72e-03 6.22e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.7787686697618028 -4.93e-04 3.91e-04 2.05e-03 1.35e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 7 -389.7788023976487466 -3.37e-05 2.77e-04 2.30e-03 4.25e-04 0.2 + 8 -389.7787923613717567 1.00e-05 1.30e-04 1.74e-03 1.17e-03 0.1 + 9 -389.7788063190821504 -1.40e-05 1.01e-04 4.81e-04 1.32e-04 0.2 + 10 -389.7788057105763073 6.09e-07 4.94e-05 2.72e-04 9.92e-05 0.2 + 11 -389.7788069833703730 -1.27e-06 1.73e-05 1.61e-04 3.41e-05 0.1 + 12 -389.7788069178268415 6.55e-08 1.03e-05 1.22e-04 7.96e-05 0.1 + 13 -389.7788070025311526 -8.47e-08 4.04e-06 3.22e-05 4.73e-06 0.1 + 14 -389.7788070039403010 -1.41e-09 2.16e-06 2.23e-05 5.70e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.77880700501692 Eh -10606.42056 eV + +Components: +Nuclear Repulsion : 514.67162151453056 Eh 14004.92682 eV +Electronic Energy : -904.45042851954747 Eh -24611.34738 eV +One Electron Energy: -1544.50304798545130 Eh -42028.06460 eV +Two Electron Energy: 640.05261946590383 Eh 17416.71722 eV + +Virial components: +Potential Energy : -775.40051009761919 Eh -21099.72057 eV +Kinetic Energy : 385.62170309260233 Eh 10493.30001 eV +Virial Ratio : 2.01078026438625 + +DFT components: +N(Alpha) : 38.000007446120 electrons +N(Beta) : 38.000007446120 electrons +N(Total) : 76.000014892239 electrons +E(X) : -57.123254747418 Eh +E(C) : -2.486568111555 Eh +E(XC) : -59.609822858972 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4091e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2341e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1623e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3462e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.6993e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.2659e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.899973 -269.3920 + 1 2.0000 -9.898071 -269.3402 + 2 2.0000 -9.896573 -269.2994 + 3 2.0000 -9.896488 -269.2971 + 4 2.0000 -9.892038 -269.1760 + 5 2.0000 -9.888666 -269.0843 + 6 2.0000 -9.888300 -269.0743 + 7 2.0000 -9.887592 -269.0551 + 8 2.0000 -9.886206 -269.0174 + 9 2.0000 -9.878046 -268.7953 + 10 2.0000 -0.766175 -20.8487 + 11 2.0000 -0.719701 -19.5841 + 12 2.0000 -0.693477 -18.8705 + 13 2.0000 -0.656269 -17.8580 + 14 2.0000 -0.626261 -17.0414 + 15 2.0000 -0.574857 -15.6427 + 16 2.0000 -0.539489 -14.6803 + 17 2.0000 -0.517649 -14.0860 + 18 2.0000 -0.474682 -12.9168 + 19 2.0000 -0.471677 -12.8350 + 20 2.0000 -0.429858 -11.6970 + 21 2.0000 -0.421469 -11.4688 + 22 2.0000 -0.417491 -11.3605 + 23 2.0000 -0.398890 -10.8544 + 24 2.0000 -0.386422 -10.5151 + 25 2.0000 -0.381450 -10.3798 + 26 2.0000 -0.351014 -9.5516 + 27 2.0000 -0.347753 -9.4628 + 28 2.0000 -0.334006 -9.0888 + 29 2.0000 -0.326890 -8.8951 + 30 2.0000 -0.312160 -8.4943 + 31 2.0000 -0.302604 -8.2343 + 32 2.0000 -0.284972 -7.7545 + 33 2.0000 -0.282517 -7.6877 + 34 2.0000 -0.278677 -7.5832 + 35 2.0000 -0.232820 -6.3354 + 36 2.0000 -0.225880 -6.1465 + 37 2.0000 -0.218694 -5.9510 + 38 0.0000 -0.026863 -0.7310 + 39 0.0000 -0.019037 -0.5180 + 40 0.0000 -0.006794 -0.1849 + 41 0.0000 0.033985 0.9248 + 42 0.0000 0.052093 1.4175 + 43 0.0000 0.056842 1.5468 + 44 0.0000 0.069125 1.8810 + 45 0.0000 0.082336 2.2405 + 46 0.0000 0.086858 2.3635 + 47 0.0000 0.093521 2.5448 + 48 0.0000 0.096326 2.6212 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.105329 + 1 C : 0.112259 + 2 C : -0.060744 + 3 C : -0.061164 + 4 C : -0.056656 + 5 C : -0.037357 + 6 C : 0.127540 + 7 C : -0.112286 + 8 C : -0.025953 + 9 C : -0.034377 + 10 H : -0.006379 + 11 H : 0.014832 + 12 H : 0.029531 + 13 H : 0.040788 + 14 H : 0.018373 + 15 H : -0.003761 + 16 H : 0.010120 + 17 H : 0.021524 + 18 H : 0.017078 + 19 H : 0.026305 + 20 H : 0.004902 + 21 H : 0.006765 + 22 H : 0.022890 + 23 H : 0.014491 + 24 H : 0.018377 + 25 H : 0.018234 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.184386 s : 3.184386 + pz : 0.980116 p : 2.885617 + px : 0.959410 + py : 0.946091 + dz2 : 0.004563 d : 0.035326 + dxz : 0.003923 + dyz : 0.005711 + dx2y2 : 0.008021 + dxy : 0.013109 + + 1 C s : 2.887208 s : 2.887208 + pz : 0.994833 p : 2.965840 + px : 0.947249 + py : 1.023758 + dz2 : 0.007061 d : 0.034692 + dxz : 0.005567 + dyz : 0.006156 + dx2y2 : 0.008110 + dxy : 0.007799 + + 2 C s : 3.041711 s : 3.041711 + pz : 1.004460 p : 2.984465 + px : 0.965382 + py : 1.014624 + dz2 : 0.006696 d : 0.034568 + dxz : 0.005030 + dyz : 0.007163 + dx2y2 : 0.007532 + dxy : 0.008147 + + 3 C s : 3.056495 s : 3.056495 + pz : 1.000196 p : 2.960052 + px : 0.983873 + py : 0.975982 + dz2 : 0.009586 d : 0.044618 + dxz : 0.006264 + dyz : 0.007839 + dx2y2 : 0.009382 + dxy : 0.011547 + + 4 C s : 3.173262 s : 3.173262 + pz : 0.932181 p : 2.849628 + px : 0.959221 + py : 0.958226 + dz2 : 0.009560 d : 0.033766 + dxz : 0.002893 + dyz : 0.008316 + dx2y2 : 0.006134 + dxy : 0.006863 + + 5 C s : 3.115645 s : 3.115645 + pz : 0.930793 p : 2.898228 + px : 1.005909 + py : 0.961525 + dz2 : 0.006979 d : 0.023484 + dxz : 0.001763 + dyz : 0.006947 + dx2y2 : 0.003564 + dxy : 0.004231 + + 6 C s : 2.942858 s : 2.942858 + pz : 0.959034 p : 2.895228 + px : 0.966033 + py : 0.970160 + dz2 : 0.007677 d : 0.034374 + dxz : 0.005881 + dyz : 0.007967 + dx2y2 : 0.007020 + dxy : 0.005829 + + 7 C s : 3.181390 s : 3.181390 + pz : 0.967660 p : 2.896663 + px : 0.970372 + py : 0.958631 + dz2 : 0.007479 d : 0.034233 + dxz : 0.004981 + dyz : 0.012218 + dx2y2 : 0.004141 + dxy : 0.005414 + + 8 C s : 3.102819 s : 3.102819 + pz : 0.911552 p : 2.899071 + px : 1.011093 + py : 0.976426 + dz2 : 0.005583 d : 0.024062 + dxz : 0.001383 + dyz : 0.009046 + dx2y2 : 0.003634 + dxy : 0.004415 + + 9 C s : 3.110378 s : 3.110378 + pz : 1.015013 p : 2.899572 + px : 0.893074 + py : 0.991484 + dz2 : 0.002429 d : 0.024427 + dxz : 0.001629 + dyz : 0.004333 + dx2y2 : 0.006315 + dxy : 0.009721 + + 10 H s : 0.983335 s : 0.983335 + pz : 0.004761 p : 0.023043 + px : 0.009436 + py : 0.008846 + + 11 H s : 0.962442 s : 0.962442 + pz : 0.012415 p : 0.022726 + px : 0.004831 + py : 0.005480 + + 12 H s : 0.947612 s : 0.947612 + pz : 0.007180 p : 0.022857 + px : 0.005181 + py : 0.010496 + + 13 H s : 0.936322 s : 0.936322 + pz : 0.012622 p : 0.022890 + px : 0.004364 + py : 0.005904 + + 14 H s : 0.959368 s : 0.959368 + pz : 0.007633 p : 0.022260 + px : 0.004748 + py : 0.009879 + + 15 H s : 0.982378 s : 0.982378 + pz : 0.012890 p : 0.021383 + px : 0.004002 + py : 0.004491 + + 16 H s : 0.966280 s : 0.966280 + pz : 0.013867 p : 0.023599 + px : 0.005268 + py : 0.004464 + + 17 H s : 0.954596 s : 0.954596 + pz : 0.006850 p : 0.023881 + px : 0.006624 + py : 0.010407 + + 18 H s : 0.959199 s : 0.959199 + pz : 0.013674 p : 0.023723 + px : 0.005390 + py : 0.004658 + + 19 H s : 0.951664 s : 0.951664 + pz : 0.005495 p : 0.022031 + px : 0.011691 + py : 0.004845 + + 20 H s : 0.973267 s : 0.973267 + pz : 0.006936 p : 0.021831 + px : 0.005553 + py : 0.009343 + + 21 H s : 0.969428 s : 0.969428 + pz : 0.008206 p : 0.023807 + px : 0.006052 + py : 0.009550 + + 22 H s : 0.953093 s : 0.953093 + pz : 0.013492 p : 0.024017 + px : 0.005274 + py : 0.005251 + + 23 H s : 0.961319 s : 0.961319 + pz : 0.008586 p : 0.024190 + px : 0.006210 + py : 0.009394 + + 24 H s : 0.958483 s : 0.958483 + pz : 0.005922 p : 0.023139 + px : 0.012140 + py : 0.005077 + + 25 H s : 0.956735 s : 0.956735 + pz : 0.005469 p : 0.025030 + px : 0.010556 + py : 0.009005 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.031687 + 1 C : -0.045337 + 2 C : -0.035993 + 3 C : -0.039901 + 4 C : -0.021520 + 5 C : -0.066977 + 6 C : -0.028608 + 7 C : -0.026818 + 8 C : -0.064504 + 9 C : -0.079010 + 10 H : 0.022545 + 11 H : 0.038232 + 12 H : 0.039249 + 13 H : 0.031266 + 14 H : 0.029196 + 15 H : 0.029278 + 16 H : 0.028285 + 17 H : 0.021679 + 18 H : 0.021063 + 19 H : 0.036587 + 20 H : 0.028686 + 21 H : 0.024363 + 22 H : 0.022882 + 23 H : 0.019908 + 24 H : 0.026574 + 25 H : 0.020563 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.867828 s : 2.867828 + pz : 0.964604 p : 3.070626 + px : 1.024226 + py : 1.081797 + dz2 : 0.009886 d : 0.093232 + dxz : 0.009189 + dyz : 0.013628 + dx2y2 : 0.024652 + dxy : 0.035876 + + 1 C s : 2.829513 s : 2.829513 + pz : 1.049024 p : 3.124276 + px : 1.030081 + py : 1.045171 + dz2 : 0.020049 d : 0.091548 + dxz : 0.012945 + dyz : 0.015031 + dx2y2 : 0.020631 + dxy : 0.022891 + + 2 C s : 2.836308 s : 2.836308 + pz : 1.062646 p : 3.109392 + px : 1.007725 + py : 1.039021 + dz2 : 0.018937 d : 0.090294 + dxz : 0.011071 + dyz : 0.018156 + dx2y2 : 0.019178 + dxy : 0.022951 + + 3 C s : 2.824443 s : 2.824443 + pz : 1.048842 p : 3.101906 + px : 1.024848 + py : 1.028216 + dz2 : 0.026460 d : 0.113552 + dxz : 0.014486 + dyz : 0.020140 + dx2y2 : 0.021774 + dxy : 0.030693 + + 4 C s : 2.877819 s : 2.877819 + pz : 1.048455 p : 3.054156 + px : 0.950279 + py : 1.055423 + dz2 : 0.025005 d : 0.089544 + dxz : 0.006974 + dyz : 0.025431 + dx2y2 : 0.015876 + dxy : 0.016259 + + 5 C s : 2.891562 s : 2.891562 + pz : 1.046962 p : 3.109267 + px : 1.007868 + py : 1.054436 + dz2 : 0.020179 d : 0.066148 + dxz : 0.004566 + dyz : 0.020906 + dx2y2 : 0.009976 + dxy : 0.010520 + + 6 C s : 2.839736 s : 2.839736 + pz : 1.035006 p : 3.098231 + px : 1.035690 + py : 1.027536 + dz2 : 0.022483 d : 0.090641 + dxz : 0.013832 + dyz : 0.019991 + dx2y2 : 0.016885 + dxy : 0.017449 + + 7 C s : 2.874928 s : 2.874928 + pz : 1.035321 p : 3.061859 + px : 0.951862 + py : 1.074676 + dz2 : 0.021742 d : 0.090032 + dxz : 0.010300 + dyz : 0.033918 + dx2y2 : 0.011519 + dxy : 0.012552 + + 8 C s : 2.884163 s : 2.884163 + pz : 1.042920 p : 3.111847 + px : 1.004088 + py : 1.064839 + dz2 : 0.016813 d : 0.068495 + dxz : 0.003608 + dyz : 0.027033 + dx2y2 : 0.010406 + dxy : 0.010635 + + 9 C s : 2.881987 s : 2.881987 + pz : 1.017308 p : 3.127777 + px : 1.033565 + py : 1.076903 + dz2 : 0.005929 d : 0.069246 + dxz : 0.004757 + dyz : 0.010908 + dx2y2 : 0.019484 + dxy : 0.028167 + + 10 H s : 0.908621 s : 0.908621 + pz : 0.014326 p : 0.068834 + px : 0.029679 + py : 0.024829 + + 11 H s : 0.896831 s : 0.896831 + pz : 0.036816 p : 0.064937 + px : 0.013567 + py : 0.014553 + + 12 H s : 0.894163 s : 0.894163 + pz : 0.019474 p : 0.066587 + px : 0.015231 + py : 0.031882 + + 13 H s : 0.899822 s : 0.899822 + pz : 0.039308 p : 0.068912 + px : 0.013629 + py : 0.015976 + + 14 H s : 0.903836 s : 0.903836 + pz : 0.021276 p : 0.066968 + px : 0.015142 + py : 0.030550 + + 15 H s : 0.903908 s : 0.903908 + pz : 0.038888 p : 0.066814 + px : 0.013404 + py : 0.014521 + + 16 H s : 0.901843 s : 0.901843 + pz : 0.041559 p : 0.069872 + px : 0.015067 + py : 0.013246 + + 17 H s : 0.908335 s : 0.908335 + pz : 0.020136 p : 0.069986 + px : 0.019723 + py : 0.030127 + + 18 H s : 0.910418 s : 0.910418 + pz : 0.041315 p : 0.068519 + px : 0.015678 + py : 0.011526 + + 19 H s : 0.898475 s : 0.898475 + pz : 0.015165 p : 0.064938 + px : 0.035957 + py : 0.013816 + + 20 H s : 0.907526 s : 0.907526 + pz : 0.020004 p : 0.063788 + px : 0.015075 + py : 0.028709 + + 21 H s : 0.904334 s : 0.904334 + pz : 0.026185 p : 0.071303 + px : 0.017735 + py : 0.027383 + + 22 H s : 0.907588 s : 0.907588 + pz : 0.040378 p : 0.069531 + px : 0.015472 + py : 0.013681 + + 23 H s : 0.910476 s : 0.910476 + pz : 0.025195 p : 0.069616 + px : 0.018405 + py : 0.026016 + + 24 H s : 0.907113 s : 0.907113 + pz : 0.017133 p : 0.066313 + px : 0.035882 + py : 0.013299 + + 25 H s : 0.906805 s : 0.906805 + pz : 0.016049 p : 0.072633 + px : 0.031148 + py : 0.025436 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1053 6.0000 -0.1053 4.1083 4.1083 -0.0000 + 1 C 5.8877 6.0000 0.1123 3.9402 3.9402 -0.0000 + 2 C 6.0607 6.0000 -0.0607 4.0768 4.0768 0.0000 + 3 C 6.0612 6.0000 -0.0612 4.0482 4.0482 -0.0000 + 4 C 6.0567 6.0000 -0.0567 4.0583 4.0583 -0.0000 + 5 C 6.0374 6.0000 -0.0374 3.9422 3.9422 -0.0000 + 6 C 5.8725 6.0000 0.1275 3.9015 3.9015 0.0000 + 7 C 6.1123 6.0000 -0.1123 4.1403 4.1403 0.0000 + 8 C 6.0260 6.0000 -0.0260 3.9374 3.9374 0.0000 + 9 C 6.0344 6.0000 -0.0344 3.9450 3.9450 -0.0000 + 10 H 1.0064 1.0000 -0.0064 0.9798 0.9798 -0.0000 + 11 H 0.9852 1.0000 0.0148 0.9835 0.9835 0.0000 + 12 H 0.9705 1.0000 0.0295 0.9993 0.9993 0.0000 + 13 H 0.9592 1.0000 0.0408 1.0034 1.0034 -0.0000 + 14 H 0.9816 1.0000 0.0184 0.9833 0.9833 0.0000 + 15 H 1.0038 1.0000 -0.0038 0.9876 0.9876 0.0000 + 16 H 0.9899 1.0000 0.0101 0.9911 0.9911 -0.0000 + 17 H 0.9785 1.0000 0.0215 0.9734 0.9734 -0.0000 + 18 H 0.9829 1.0000 0.0171 0.9864 0.9864 -0.0000 + 19 H 0.9737 1.0000 0.0263 0.9837 0.9837 -0.0000 + 20 H 0.9951 1.0000 0.0049 0.9940 0.9940 -0.0000 + 21 H 0.9932 1.0000 0.0068 0.9906 0.9906 0.0000 + 22 H 0.9771 1.0000 0.0229 0.9740 0.9740 -0.0000 + 23 H 0.9855 1.0000 0.0145 0.9869 0.9869 -0.0000 + 24 H 0.9816 1.0000 0.0184 0.9717 0.9717 -0.0000 + 25 H 0.9818 1.0000 0.0182 0.9956 0.9956 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0438 B( 0-C , 9-C ) : 2.0103 B( 0-C , 10-H ) : 0.9597 +B( 1-C , 2-C ) : 1.1233 B( 1-C , 11-H ) : 0.8947 B( 1-C , 12-H ) : 0.8982 +B( 2-C , 3-C ) : 1.0336 B( 2-C , 13-H ) : 0.9044 B( 2-C , 14-H ) : 0.9171 +B( 3-C , 4-C ) : 1.0230 B( 3-C , 6-C ) : 1.0341 B( 3-C , 15-H ) : 0.8965 +B( 4-C , 5-C ) : 1.9871 B( 4-C , 16-H ) : 0.9543 B( 5-C , 17-H ) : 0.9455 +B( 5-C , 18-H ) : 0.9425 B( 6-C , 7-C ) : 1.0501 B( 6-C , 19-H ) : 0.9088 +B( 6-C , 20-H ) : 0.9154 B( 7-C , 8-C ) : 1.9914 B( 7-C , 21-H ) : 0.9576 +B( 8-C , 22-H ) : 0.9481 B( 8-C , 23-H ) : 0.9424 B( 9-C , 24-H ) : 0.9434 +B( 9-C , 25-H ) : 0.9189 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 3 sec + +Total time .... 3.141 sec +Sum of individual times .... 2.958 sec ( 94.2%) + +SCF preparation .... 0.412 sec ( 13.1%) +Fock matrix formation .... 2.190 sec ( 69.7%) + Startup .... 0.003 sec ( 0.1% of F) + Split-RI-J .... 0.853 sec ( 39.0% of F) + XC integration .... 1.401 sec ( 64.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.426 sec ( 30.4% of XC) + Density eval. .... 0.263 sec ( 18.7% of XC) + XC-Functional eval. .... 0.066 sec ( 4.7% of XC) + XC-Potential eval. .... 0.313 sec ( 22.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.023 sec ( 0.7%) +Total Energy calculation .... 0.012 sec ( 0.4%) +Population analysis .... 0.019 sec ( 0.6%) +Orbital Transformation .... 0.141 sec ( 4.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.085 sec ( 2.7%) +SOSCF solution .... 0.077 sec ( 2.5%) +Finished LeanSCF after 3.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025119786 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.803926790818 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000411721 -0.000079370 -0.000043650 + 2 C : 0.000417555 -0.000194984 0.000083010 + 3 C : 0.000239888 0.000070248 0.000119662 + 4 C : -0.000161634 -0.000067334 0.000251626 + 5 C : -0.000289113 -0.000400225 -0.000031352 + 6 C : -0.000298159 -0.000597128 0.000099214 + 7 C : -0.000296511 0.000255928 0.000195886 + 8 C : -0.000328694 0.000313030 -0.000232338 + 9 C : -0.000201333 0.000506918 -0.000312627 + 10 C : 0.000391729 0.000183018 -0.000134004 + 11 H : 0.000076257 -0.000020811 -0.000012704 + 12 H : 0.000124923 -0.000042724 0.000059926 + 13 H : 0.000122201 -0.000069748 -0.000021145 + 14 H : 0.000058651 -0.000010130 -0.000018743 + 15 H : 0.000081172 0.000031402 0.000097279 + 16 H : -0.000040996 -0.000021627 0.000094592 + 17 H : -0.000083133 -0.000135373 -0.000059180 + 18 H : -0.000047461 -0.000103293 -0.000003461 + 19 H : -0.000068509 -0.000132382 0.000046347 + 20 H : -0.000110844 0.000056524 0.000056152 + 21 H : -0.000075377 0.000088742 0.000067912 + 22 H : -0.000094225 0.000078960 -0.000099147 + 23 H : -0.000022430 0.000077341 -0.000075206 + 24 H : -0.000041723 0.000128304 -0.000058238 + 25 H : 0.000072588 0.000036072 -0.000030748 + 26 H : 0.000163458 0.000048641 -0.000039061 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0016121722 +RMS gradient ... 0.0001825426 +MAX gradient ... 0.0005971280 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001181921 0.020116907 -0.004791237 + 2 C : -0.007162492 -0.002925809 -0.013270698 + 3 C : -0.001456739 0.007844483 0.005723228 + 4 C : 0.006295238 -0.011710387 0.011147663 + 5 C : 0.003498821 0.037029211 -0.005992524 + 6 C : -0.003072411 -0.008926153 0.000963521 + 7 C : 0.009272334 -0.012169833 -0.008913834 + 8 C : 0.004986977 -0.009568412 -0.007603712 + 9 C : -0.000379407 -0.006054487 0.004502225 + 10 C : -0.013584364 -0.027169858 0.011970723 + 11 H : -0.009686748 0.011175222 -0.000907396 + 12 H : -0.000160478 0.007106210 -0.000887976 + 13 H : 0.004109213 0.002670185 -0.000118760 + 14 H : 0.004313678 -0.002328587 -0.001459998 + 15 H : -0.008210668 -0.003760642 -0.000138983 + 16 H : -0.000138912 0.003936221 -0.009018407 + 17 H : -0.002914454 -0.006134932 0.005538480 + 18 H : 0.005172567 0.009541727 0.004280331 + 19 H : 0.000387326 0.005299653 -0.006166158 + 20 H : -0.001097726 0.002143622 -0.002666794 + 21 H : 0.004425319 -0.002850083 0.002756655 + 22 H : 0.005353782 0.008352679 0.008981979 + 23 H : 0.001130437 -0.001982196 0.011758328 + 24 H : -0.004305091 -0.009774960 -0.007640365 + 25 H : 0.000724676 0.001271769 -0.000685265 + 26 H : 0.003681043 -0.011131551 0.002638973 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0002044822 -0.0001448400 -0.0003856267 + +Norm of the Cartesian gradient ... 0.0751774137 +RMS gradient ... 0.0085121659 +MAX gradient ... 0.0370292109 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.235 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.055 sec ( 4.4%) +RI-J Coulomb gradient .... 0.252 sec ( 20.4%) +XC gradient .... 0.881 sec ( 71.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.803926791 Eh +Current gradient norm .... 0.075177414 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.953326586 +Lowest eigenvalues of augmented Hessian: + -0.027801103 0.012061503 0.012769527 0.013374093 0.014034169 +Length of the computed step .... 0.316723664 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.011056 + iter: 5 x= -0.005834 g= 12.867459 f(x)= 0.107656 + iter: 10 x= -0.037778 g= 0.911136 f(x)= 0.000000 +The output lambda is .... -0.037778 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0283473355 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2035792098 RMS(Int)= 1.0240616960 + Iter 5: RMS(Cart)= 0.0000009138 RMS(Int)= 0.0000004366 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0098070358 0.0001000000 NO + MAX gradient 0.0405864104 0.0003000000 NO + RMS step 0.0283473355 0.0020000000 NO + MAX step 0.0863059123 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0457 Max(Angles) 4.75 + Max(Dihed) 4.17 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4816 -0.022369 0.0245 1.5060 + 2. B(C 2,C 1) 1.5042 -0.017252 0.0204 1.5245 + 3. B(C 3,C 2) 1.5115 -0.024035 0.0291 1.5406 + 4. B(C 4,C 3) 1.4678 -0.028760 0.0300 1.4979 + 5. B(C 5,C 4) 1.3457 -0.006090 0.0042 1.3498 + 6. B(C 6,C 3) 1.5187 -0.036867 0.0457 1.5644 + 7. B(C 7,C 6) 1.4879 -0.015124 0.0169 1.5048 + 8. B(C 8,C 7) 1.3293 -0.019967 0.0129 1.3422 + 9. B(C 9,C 0) 1.3154 -0.040586 0.0250 1.3404 + 10. B(H 10,C 0) 1.0847 -0.014702 0.0192 1.1039 + 11. B(H 11,C 1) 1.1124 -0.002713 0.0039 1.1163 + 12. B(H 12,C 1) 1.1064 -0.003255 0.0046 1.1109 + 13. B(H 13,C 2) 1.1094 0.000451 -0.0006 1.1088 + 14. B(H 14,C 2) 1.1035 -0.004918 0.0068 1.1103 + 15. B(H 15,C 3) 1.0958 -0.009693 0.0131 1.1089 + 16. B(H 16,C 4) 1.0946 -0.005258 0.0071 1.1017 + 17. B(H 17,C 5) 1.0839 -0.011534 0.0150 1.0989 + 18. B(H 18,C 5) 1.0936 -0.006417 0.0086 1.1023 + 19. B(H 19,C 6) 1.1123 -0.000348 0.0005 1.1128 + 20. B(H 20,C 6) 1.1136 0.000955 -0.0014 1.1123 + 21. B(H 21,C 7) 1.0831 -0.013301 0.0173 1.1004 + 22. B(H 22,C 8) 1.0842 -0.011907 0.0155 1.0998 + 23. B(H 23,C 8) 1.0844 -0.013102 0.0171 1.1015 + 24. B(H 24,C 9) 1.1021 0.001240 -0.0017 1.1004 + 25. B(H 25,C 9) 1.0857 -0.010301 0.0135 1.0992 + 26. A(C 1,C 0,C 9) 124.53 -0.013053 1.70 126.23 + 27. A(C 9,C 0,H 10) 118.52 0.004621 -0.53 117.99 + 28. A(C 1,C 0,H 10) 116.95 0.008432 -1.17 115.78 + 29. A(C 0,C 1,C 2) 113.01 -0.017106 2.85 115.86 + 30. A(C 2,C 1,H 12) 112.50 0.008784 -1.65 110.85 + 31. A(C 0,C 1,H 12) 109.19 0.003077 -0.43 108.76 + 32. A(C 0,C 1,H 11) 107.42 0.004517 -0.14 107.27 + 33. A(C 2,C 1,H 11) 107.56 0.000137 0.54 108.10 + 34. A(H 11,C 1,H 12) 106.84 0.001386 -1.33 105.51 + 35. A(H 13,C 2,H 14) 107.21 0.003522 -0.75 106.46 + 36. A(C 1,C 2,C 3) 112.63 -0.007336 1.13 113.76 + 37. A(C 3,C 2,H 13) 111.29 0.005953 -0.96 110.33 + 38. A(C 1,C 2,H 13) 107.49 -0.002724 0.84 108.33 + 39. A(C 1,C 2,H 14) 112.96 0.009824 -1.64 111.32 + 40. A(C 3,C 2,H 14) 105.19 -0.008398 1.22 106.41 + 41. A(C 2,C 3,C 4) 113.84 0.007623 -0.68 113.17 + 42. A(C 4,C 3,C 6) 107.23 -0.009235 3.07 110.30 + 43. A(C 6,C 3,H 15) 109.62 0.004286 -1.58 108.04 + 44. A(C 4,C 3,H 15) 109.75 0.004510 -2.08 107.67 + 45. A(C 2,C 3,H 15) 109.27 0.001444 -1.45 107.82 + 46. A(C 2,C 3,C 6) 107.02 -0.009106 2.86 109.87 + 47. A(C 5,C 4,H 16) 116.34 -0.000506 0.21 116.55 + 48. A(C 3,C 4,H 16) 122.43 0.013649 -1.95 120.48 + 49. A(C 3,C 4,C 5) 121.23 -0.013143 1.74 122.97 + 50. A(H 17,C 5,H 18) 119.32 0.004505 -0.73 118.59 + 51. A(C 4,C 5,H 18) 118.26 -0.005805 0.87 119.13 + 52. A(C 4,C 5,H 17) 122.42 0.001300 -0.14 122.28 + 53. A(C 7,C 6,H 19) 108.73 0.006168 -0.61 108.13 + 54. A(C 3,C 6,H 19) 111.64 0.013080 -1.93 109.71 + 55. A(C 3,C 6,C 7) 110.30 -0.030346 4.75 115.05 + 56. A(H 19,C 6,H 20) 107.76 0.001889 -1.24 106.53 + 57. A(C 7,C 6,H 20) 111.23 0.009011 -1.52 109.71 + 58. A(C 3,C 6,H 20) 107.16 0.001155 0.37 107.52 + 59. A(C 8,C 7,H 21) 119.56 0.003920 -0.51 119.06 + 60. A(C 6,C 7,H 21) 117.04 0.002443 -0.32 116.72 + 61. A(C 6,C 7,C 8) 123.39 -0.006363 0.83 124.22 + 62. A(H 22,C 8,H 23) 116.64 -0.000219 0.04 116.68 + 63. A(C 7,C 8,H 23) 120.23 -0.002190 0.31 120.54 + 64. A(C 7,C 8,H 22) 123.12 0.002409 -0.34 122.78 + 65. A(H 24,C 9,H 25) 117.54 0.003508 -0.56 116.97 + 66. A(C 0,C 9,H 25) 118.91 -0.009177 1.33 120.24 + 67. A(C 0,C 9,H 24) 123.55 0.005670 -0.76 122.79 + 68. D(H 11,C 1,C 0,H 10) 61.53 0.003649 -1.19 60.34 + 69. D(H 11,C 1,C 0,C 9) -118.47 0.004010 -1.27 -119.74 + 70. D(C 2,C 1,C 0,C 9) 0.00 -0.002914 0.98 0.99 + 71. D(C 2,C 1,C 0,H 10) -180.00 -0.003275 1.06 -178.94 + 72. D(H 12,C 1,C 0,C 9) 126.02 -0.001619 0.59 126.61 + 73. D(C 3,C 2,C 1,H 11) -61.63 -0.003545 1.69 -59.94 + 74. D(C 3,C 2,C 1,C 0) 179.98 0.000861 -0.17 179.81 + 75. D(H 13,C 2,C 1,H 11) 175.43 -0.004407 1.58 177.01 + 76. D(H 13,C 2,C 1,C 0) 57.04 -0.000001 -0.28 56.76 + 77. D(H 13,C 2,C 1,H 12) -67.18 0.002391 -0.65 -67.83 + 78. D(C 3,C 2,C 1,H 12) 55.76 0.003253 -0.54 55.22 + 79. D(C 4,C 3,C 2,H 14) 176.55 -0.005612 1.68 178.23 + 80. D(C 4,C 3,C 2,C 1) -60.00 -0.003553 1.15 -58.85 + 81. D(C 6,C 3,C 2,C 1) -178.29 0.009508 -4.17 -182.46 + 82. D(C 4,C 3,C 2,H 13) 60.79 -0.007948 2.34 63.12 + 83. D(C 6,C 3,C 2,H 14) 58.26 0.007448 -3.64 54.62 + 84. D(C 6,C 3,C 2,H 13) -57.51 0.005113 -2.98 -60.49 + 85. D(H 16,C 4,C 3,C 6) 60.00 -0.006873 3.23 63.23 + 86. D(H 16,C 4,C 3,C 2) -58.17 0.006111 -1.97 -60.14 + 87. D(C 5,C 4,C 3,H 15) -0.99 -0.003577 1.55 0.55 + 88. D(C 5,C 4,C 3,C 6) -120.00 -0.005830 2.80 -117.20 + 89. D(C 5,C 4,C 3,C 2) 121.83 0.007154 -2.40 119.43 + 90. D(H 18,C 5,C 4,H 16) 180.00 0.000854 -0.47 179.53 + 91. D(H 18,C 5,C 4,C 3) -0.00 -0.000129 -0.07 -0.07 + 92. D(H 17,C 5,C 4,H 16) -0.00 0.001202 -0.74 -0.74 + 93. D(H 17,C 5,C 4,C 3) 180.00 0.000220 -0.33 179.67 + 94. D(H 19,C 6,C 3,C 2) -179.00 -0.001910 1.50 -177.50 + 95. D(C 7,C 6,C 3,H 15) 178.40 0.001139 -0.64 177.75 + 96. D(C 7,C 6,C 3,C 4) -62.51 0.003549 -2.22 -64.74 + 97. D(H 19,C 6,C 3,C 4) 58.49 -0.000660 -1.03 57.46 + 98. D(C 7,C 6,C 3,C 2) 60.00 0.002299 0.30 60.30 + 99. D(H 19,C 6,C 3,H 15) -60.60 -0.003070 0.55 -60.05 + 100. D(H 21,C 7,C 6,H 19) -62.72 -0.000011 0.20 -62.52 + 101. D(H 21,C 7,C 6,C 3) 60.00 0.000872 0.45 60.45 + 102. D(C 8,C 7,C 6,H 20) -1.24 -0.008517 1.82 0.59 + 103. D(C 8,C 7,C 6,H 19) 117.28 0.003047 -0.98 116.30 + 104. D(C 8,C 7,C 6,C 3) -120.00 0.003930 -0.73 -120.73 + 105. D(H 23,C 8,C 7,H 21) 180.00 0.001533 -0.58 179.42 + 106. D(H 23,C 8,C 7,C 6) -0.00 -0.001598 0.63 0.63 + 107. D(H 22,C 8,C 7,H 21) 0.00 0.001558 -0.60 -0.60 + 108. D(H 22,C 8,C 7,C 6) 180.00 -0.001573 0.61 180.61 + 109. D(H 25,C 9,C 0,H 10) 180.00 0.000262 -0.09 179.91 + 110. D(H 25,C 9,C 0,C 1) 0.00 -0.000104 -0.01 -0.01 + 111. D(H 24,C 9,C 0,H 10) -0.00 0.000264 -0.09 -0.09 + 112. D(H 24,C 9,C 0,C 1) 180.00 -0.000102 -0.01 179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.528 %) +Internal coordinates : 0.000 s ( 1.055 %) +B/P matrices and projection : 0.001 s (30.459 %) +Hessian update/contruction : 0.000 s ( 9.335 %) +Making the step : 0.002 s (43.945 %) +Converting the step to Cartesian: 0.000 s ( 2.982 %) +Storing new data : 0.000 s ( 0.940 %) +Checking convergence : 0.000 s ( 0.711 %) +Final printing : 0.000 s (10.023 %) +Total time : 0.004 s + +Time for energy+gradient : 7.258 s +Time for complete geometry iter : 7.810 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.075237 -0.556222 -0.067463 + C 1.693602 -0.934692 0.397317 + C 0.620704 0.135880 0.233342 + C -0.773788 -0.303532 0.718934 + C -1.285235 -1.518709 0.008066 + C -1.583971 -2.670898 0.644688 + C -1.785935 0.879582 0.566905 + C -1.972608 1.381338 -0.839466 + C -1.728047 2.641986 -1.229806 + C 3.440931 0.624546 -0.585727 + H 3.847308 -1.338593 0.034860 + H 1.767331 -1.187645 1.482076 + H 1.392188 -1.877239 -0.107575 + H 0.581487 0.429509 -0.835145 + H 0.876395 1.054058 0.802897 + H -0.694750 -0.552391 1.796684 + H -1.429486 -1.507948 -1.084105 + H -1.963733 -3.554128 0.112365 + H -1.447918 -2.731413 1.736841 + H -2.781001 0.574750 0.961011 + H -1.430136 1.709453 1.216403 + H -2.352484 0.657888 -1.576444 + H -1.882064 2.985933 -2.262996 + H -1.356438 3.388585 -0.510220 + H 4.470700 0.840712 -0.907786 + H 2.701712 1.429189 -0.705657 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.811356 -1.051108 -0.127487 + 1 C 6.0000 0 12.011 3.200444 -1.766312 0.750821 + 2 C 6.0000 0 12.011 1.172961 0.256776 0.440952 + 3 C 6.0000 0 12.011 -1.462247 -0.573592 1.358589 + 4 C 6.0000 0 12.011 -2.428741 -2.869944 0.015242 + 5 C 6.0000 0 12.011 -2.993271 -5.047266 1.218285 + 6 C 6.0000 0 12.011 -3.374928 1.662168 1.071295 + 7 C 6.0000 0 12.011 -3.727690 2.610350 -1.586362 + 8 C 6.0000 0 12.011 -3.265536 4.992631 -2.323996 + 9 C 6.0000 0 12.011 6.502418 1.180220 -1.106864 + 10 H 1.0000 0 1.008 7.270358 -2.529575 0.065877 + 11 H 1.0000 0 1.008 3.339772 -2.244324 2.800719 + 12 H 1.0000 0 1.008 2.630854 -3.547468 -0.203287 + 13 H 1.0000 0 1.008 1.098851 0.811655 -1.578196 + 14 H 1.0000 0 1.008 1.656147 1.991881 1.517256 + 15 H 1.0000 0 1.008 -1.312888 -1.043867 3.395241 + 16 H 1.0000 0 1.008 -2.701337 -2.849608 -2.048662 + 17 H 1.0000 0 1.008 -3.710917 -6.716328 0.212339 + 18 H 1.0000 0 1.008 -2.736168 -5.161623 3.282155 + 19 H 1.0000 0 1.008 -5.255331 1.086119 1.816048 + 20 H 1.0000 0 1.008 -2.702566 3.230398 2.298669 + 21 H 1.0000 0 1.008 -4.445550 1.243228 -2.979048 + 22 H 1.0000 0 1.008 -3.556586 5.642596 -4.276442 + 23 H 1.0000 0 1.008 -2.563296 6.403498 -0.964175 + 24 H 1.0000 0 1.008 8.448399 1.588716 -1.715466 + 25 H 1.0000 0 1.008 5.105496 2.700775 -1.333499 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506046549378 0.00000000 0.00000000 + C 2 1 0 1.524507285634 115.84658187 0.00000000 + C 3 2 1 1.540614000011 113.75473669 179.79232932 + C 4 3 2 1.497854049013 113.00868676 301.15194955 + C 5 4 3 1.349841306728 122.97159325 119.45409516 + C 4 3 2 1.564388737982 109.83368576 177.55348088 + C 7 4 3 1.504821027186 115.04000734 60.39815690 + C 8 7 4 1.342166075316 124.22045514 239.28129162 + C 1 2 3 1.340351779830 126.22829591 0.98866480 + H 1 2 3 1.103932721799 115.77911188 181.06660551 + H 2 1 3 1.116298924135 107.23208380 239.26620374 + H 2 1 3 1.110928710902 108.77538515 125.62336091 + H 3 2 1 1.108792330644 108.33114000 56.73375634 + H 3 2 1 1.110325293402 111.31369606 300.00182536 + H 4 3 2 1.108928099980 107.80783342 60.01751008 + H 5 4 3 1.101708778161 120.48192998 299.86633516 + H 6 5 4 1.098946091440 122.27931110 179.66395492 + H 6 5 4 1.102257099914 119.13374845 359.92543721 + H 7 4 3 1.112834075948 109.69076742 182.55376368 + H 7 4 3 1.112262328979 107.49094806 297.93256383 + H 8 7 4 1.100373251150 116.71435557 60.45718793 + H 9 8 7 1.099773764867 122.78247462 180.60611152 + H 9 8 7 1.101502378342 120.53836984 0.62307177 + H 10 1 2 1.100396599640 122.78884196 179.98611714 + H 10 1 2 1.099217190429 120.23625055 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846015523261 0.00000000 0.00000000 + C 2 1 0 2.880901259017 115.84658187 0.00000000 + C 3 2 1 2.911338538106 113.75473669 179.79232932 + C 4 3 2 2.830533941220 113.00868676 301.15194955 + C 5 4 3 2.550830393970 122.97159325 119.45409516 + C 4 3 2 2.956266281776 109.83368576 177.55348088 + C 7 4 3 2.843699621948 115.04000734 60.39815690 + C 8 7 4 2.536326308588 124.22045514 239.28129162 + C 1 2 3 2.532897786992 126.22829591 0.98866480 + H 1 2 3 2.086130514475 115.77911188 181.06660551 + H 2 1 3 2.109499250206 107.23208380 239.26620374 + H 2 1 3 2.099351017914 108.77538515 125.62336091 + H 3 2 1 2.095313844309 108.33114000 56.73375634 + H 3 2 1 2.098210724096 111.31369606 300.00182536 + H 4 3 2 2.095570411172 107.80783342 60.01751008 + H 5 4 3 2.081927870061 120.48192998 299.86633516 + H 6 5 4 2.076707148766 122.27931110 179.66395492 + H 6 5 4 2.082964048009 119.13374845 359.92543721 + H 7 4 3 2.102951636037 109.69076742 182.55376368 + H 7 4 3 2.101871190847 107.49094806 297.93256383 + H 8 7 4 2.079404089766 116.71435557 60.45718793 + H 9 8 7 2.078271224871 122.78247462 180.60611152 + H 9 8 7 2.081537830929 120.53836984 0.62307177 + H 10 1 2 2.079448212018 122.78884196 179.98611714 + H 10 1 2 2.077219451609 120.23625055 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5234 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12842 + la=0 lb=0: 1782 shell pairs + la=1 lb=0: 1994 shell pairs + la=1 lb=1: 580 shell pairs + la=2 lb=0: 538 shell pairs + la=2 lb=1: 296 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.27 + MB left = 4085.73 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 500.400042089680 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.706e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 111090 +Total number of batches ... 1751 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4273 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.7767736018693085 0.00e+00 1.74e-03 1.51e-02 3.10e-02 0.700 0.2 + 2 -389.7817608111129175 -4.99e-03 1.57e-03 1.29e-02 2.35e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.7855641761399283 -3.80e-03 1.20e-03 9.48e-03 1.69e-02 0.700 0.2 + 4 -389.7882543520927356 -2.69e-03 2.93e-03 2.25e-02 1.19e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.7945696512314271 -6.32e-03 1.24e-04 1.02e-03 5.36e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.7945741302072520 -4.48e-06 1.00e-04 8.62e-04 1.04e-04 0.2 + 7 -389.7945733568938067 7.73e-07 5.63e-05 6.31e-04 2.94e-04 0.2 + 8 -389.7945755678165369 -2.21e-06 5.33e-05 4.82e-04 1.56e-04 0.2 + 9 -389.7945748023994383 7.65e-07 3.66e-05 2.89e-04 2.08e-04 0.2 + 10 -389.7945758573014245 -1.05e-06 4.74e-06 6.16e-05 9.95e-06 0.2 + 11 -389.7945758530513558 4.25e-09 3.11e-06 4.92e-05 2.72e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79457585999319 Eh -10606.84965 eV + +Components: +Nuclear Repulsion : 500.40004208967957 Eh 13616.57740 eV +Electronic Energy : -890.19461794967276 Eh -24223.42705 eV +One Electron Energy: -1516.12307112212216 Eh -41255.80617 eV +Two Electron Energy: 625.92845317244939 Eh 17032.37912 eV + +Virial components: +Potential Energy : -774.78850607533150 Eh -21083.06709 eV +Kinetic Energy : 384.99393021533837 Eh 10476.21744 eV +Virial Ratio : 2.01246940605523 + +DFT components: +N(Alpha) : 38.000048674921 electrons +N(Beta) : 38.000048674921 electrons +N(Total) : 76.000097349843 electrons +E(X) : -56.975052649368 Eh +E(C) : -2.471717405737 Eh +E(XC) : -59.446770055105 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.2501e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.9214e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1139e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.3644e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.7195e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.0195e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023962409 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.818538268676 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000378974 -0.000079233 -0.000028943 + 2 C : 0.000374364 -0.000163155 0.000087889 + 3 C : 0.000238410 0.000068417 0.000096493 + 4 C : -0.000135553 -0.000053767 0.000226433 + 5 C : -0.000255274 -0.000415650 -0.000037297 + 6 C : -0.000280002 -0.000568068 0.000091268 + 7 C : -0.000285412 0.000246991 0.000188541 + 8 C : -0.000327798 0.000324301 -0.000219668 + 9 C : -0.000187981 0.000459407 -0.000264023 + 10 C : 0.000371903 0.000171644 -0.000136534 + 11 H : 0.000074053 -0.000023220 -0.000008129 + 12 H : 0.000117642 -0.000034732 0.000063503 + 13 H : 0.000114790 -0.000059296 -0.000016819 + 14 H : 0.000069825 -0.000012821 -0.000030081 + 15 H : 0.000076511 0.000036617 0.000083082 + 16 H : -0.000038462 -0.000015006 0.000084189 + 17 H : -0.000072465 -0.000137104 -0.000064623 + 18 H : -0.000043330 -0.000095799 -0.000002574 + 19 H : -0.000065283 -0.000126801 0.000045822 + 20 H : -0.000106511 0.000054023 0.000053465 + 21 H : -0.000070645 0.000083453 0.000061827 + 22 H : -0.000092796 0.000077813 -0.000096248 + 23 H : -0.000016847 0.000065476 -0.000059280 + 24 H : -0.000033402 0.000113598 -0.000048877 + 25 H : 0.000065840 0.000031424 -0.000028025 + 26 H : 0.000129449 0.000051488 -0.000041393 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0015165786 +RMS gradient ... 0.0001717187 +MAX gradient ... 0.0005680679 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000239042 0.003217568 0.000072627 + 2 C : -0.005364174 -0.004622072 -0.006987830 + 3 C : 0.001174473 0.003226915 0.001757121 + 4 C : 0.005244461 -0.007844707 0.010562025 + 5 C : 0.001968206 0.016566059 -0.006098458 + 6 C : -0.001734196 -0.006820730 0.001219605 + 7 C : -0.002087286 -0.000820980 -0.002919511 + 8 C : -0.001343866 -0.000885577 -0.004236760 + 9 C : -0.001200915 -0.001951440 0.000513849 + 10 C : 0.001530656 -0.004504091 0.001291691 + 11 H : 0.000059411 0.001960979 -0.000854717 + 12 H : 0.000246790 0.003885439 0.000711113 + 13 H : 0.001639683 0.000824931 -0.000362861 + 14 H : 0.002920107 -0.002083524 0.001224391 + 15 H : -0.003944333 -0.000554229 0.000993597 + 16 H : 0.001389295 -0.000062539 -0.002052586 + 17 H : -0.001801231 -0.005699075 0.002694670 + 18 H : 0.000523931 0.001314833 -0.000154437 + 19 H : 0.000932996 0.003346597 -0.000844953 + 20 H : -0.001352178 0.002824718 -0.001312380 + 21 H : 0.001106135 -0.001001264 0.001153037 + 22 H : 0.000976074 0.002134167 0.002136463 + 23 H : 0.000893282 0.000624095 0.001151828 + 24 H : -0.000688353 -0.001282989 -0.000531711 + 25 H : -0.000334344 0.001148291 -0.000404641 + 26 H : -0.000515581 -0.002941377 0.001278830 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001484354 -0.0001721080 -0.0000602202 + +Norm of the Cartesian gradient ... 0.0302723314 +RMS gradient ... 0.0034276666 +MAX gradient ... 0.0165660590 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.095 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.048 sec ( 4.4%) +RI-J Coulomb gradient .... 0.231 sec ( 21.1%) +XC gradient .... 0.774 sec ( 70.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.818538269 Eh +Current gradient norm .... 0.030272331 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.991104160 +Lowest eigenvalues of augmented Hessian: + -0.002178285 0.012080468 0.012753225 0.013378404 0.014054799 +Length of the computed step .... 0.134283040 +The final length of the internal step .... 0.134283040 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0126885546 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0419522919 RMS(Int)= 0.0127514906 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001108782 +Previously predicted energy change .... -0.015126977 +Actually observed energy change .... -0.014611478 +Ratio of predicted to observed change .... 0.965921885 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0146114779 0.0000050000 NO + RMS gradient 0.0021810734 0.0001000000 NO + MAX gradient 0.0095855539 0.0003000000 NO + RMS step 0.0126885546 0.0020000000 NO + MAX step 0.0447515196 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0084 Max(Angles) 1.84 + Max(Dihed) 2.56 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5060 -0.000246 0.0013 1.5073 + 2. B(C 2,C 1) 1.5245 -0.001940 0.0037 1.5282 + 3. B(C 3,C 2) 1.5406 -0.002275 0.0046 1.5452 + 4. B(C 4,C 3) 1.4979 -0.005513 0.0084 1.5062 + 5. B(C 5,C 4) 1.3498 0.002008 -0.0015 1.3484 + 6. B(C 6,C 3) 1.5644 0.002515 -0.0023 1.5621 + 7. B(C 7,C 6) 1.5048 0.000608 -0.0002 1.5046 + 8. B(C 8,C 7) 1.3422 -0.002964 0.0029 1.3451 + 9. B(C 9,C 0) 1.3404 -0.006196 0.0057 1.3461 + 10. B(H 10,C 0) 1.1039 -0.001428 0.0031 1.1070 + 11. B(H 11,C 1) 1.1163 -0.000175 0.0005 1.1168 + 12. B(H 12,C 1) 1.1109 -0.000979 0.0019 1.1128 + 13. B(H 13,C 2) 1.1088 -0.001835 0.0033 1.1121 + 14. B(H 14,C 2) 1.1103 -0.000857 0.0018 1.1121 + 15. B(H 15,C 3) 1.1089 -0.001881 0.0037 1.1126 + 16. B(H 16,C 4) 1.1017 -0.002491 0.0045 1.1063 + 17. B(H 17,C 5) 1.0989 -0.001162 0.0025 1.1014 + 18. B(H 18,C 5) 1.1023 -0.000907 0.0019 1.1041 + 19. B(H 19,C 6) 1.1128 -0.000029 0.0001 1.1129 + 20. B(H 20,C 6) 1.1123 0.000281 -0.0006 1.1117 + 21. B(H 21,C 7) 1.1004 -0.003172 0.0059 1.1062 + 22. B(H 22,C 8) 1.0998 -0.001014 0.0022 1.1020 + 23. B(H 23,C 8) 1.1015 -0.001447 0.0030 1.1045 + 24. B(H 24,C 9) 1.1004 0.000031 -0.0001 1.1003 + 25. B(H 25,C 9) 1.0992 -0.001945 0.0037 1.1029 + 26. A(C 1,C 0,C 9) 126.23 -0.002196 0.43 126.66 + 27. A(C 9,C 0,H 10) 117.99 -0.000562 0.11 118.11 + 28. A(C 1,C 0,H 10) 115.78 0.002758 -0.55 115.23 + 29. A(C 0,C 1,C 2) 115.85 -0.000366 0.33 116.18 + 30. A(C 2,C 1,H 12) 110.85 0.001996 -0.78 110.07 + 31. A(C 0,C 1,H 12) 108.78 -0.000874 -0.04 108.73 + 32. A(C 0,C 1,H 11) 107.23 -0.000145 0.43 107.66 + 33. A(C 2,C 1,H 11) 108.07 -0.002062 0.88 108.95 + 34. A(H 11,C 1,H 12) 105.50 0.001562 -0.83 104.67 + 35. A(H 13,C 2,H 14) 106.47 0.001947 -0.49 105.98 + 36. A(C 1,C 2,C 3) 113.75 -0.000310 0.12 113.87 + 37. A(C 3,C 2,H 13) 110.32 0.002621 -0.64 109.68 + 38. A(C 1,C 2,H 13) 108.33 -0.003129 0.95 109.28 + 39. A(C 1,C 2,H 14) 111.31 0.004185 -1.02 110.29 + 40. A(C 3,C 2,H 14) 106.42 -0.005038 0.99 107.41 + 41. A(C 2,C 3,C 4) 113.01 0.002329 -0.40 112.61 + 42. A(C 4,C 3,C 6) 110.27 -0.003014 1.07 111.35 + 43. A(C 6,C 3,H 15) 108.08 0.002390 -0.82 107.25 + 44. A(C 4,C 3,H 15) 107.67 0.000200 -0.37 107.30 + 45. A(C 2,C 3,H 15) 107.81 -0.001069 -0.02 107.79 + 46. A(C 2,C 3,C 6) 109.83 -0.000718 0.49 110.32 + 47. A(C 5,C 4,H 16) 116.55 -0.003032 0.67 117.21 + 48. A(C 3,C 4,H 16) 120.48 0.009586 -1.84 118.64 + 49. A(C 3,C 4,C 5) 122.97 -0.006554 1.17 124.15 + 50. A(H 17,C 5,H 18) 118.59 0.002966 -0.65 117.94 + 51. A(C 4,C 5,H 18) 119.13 -0.004235 0.84 119.98 + 52. A(C 4,C 5,H 17) 122.28 0.001269 -0.20 122.08 + 53. A(C 7,C 6,H 19) 108.14 -0.002308 0.45 108.59 + 54. A(C 3,C 6,H 19) 109.69 0.003206 -1.07 108.62 + 55. A(C 3,C 6,C 7) 115.04 -0.000015 0.12 115.16 + 56. A(H 19,C 6,H 20) 106.48 -0.000347 0.14 106.61 + 57. A(C 7,C 6,H 20) 109.67 0.001764 -0.30 109.37 + 58. A(C 3,C 6,H 20) 107.49 -0.002280 0.61 108.10 + 59. A(C 8,C 7,H 21) 119.05 0.001278 -0.22 118.84 + 60. A(C 6,C 7,H 21) 116.71 0.001334 -0.24 116.47 + 61. A(C 6,C 7,C 8) 124.22 -0.002612 0.46 124.68 + 62. A(H 22,C 8,H 23) 116.68 -0.000438 0.09 116.77 + 63. A(C 7,C 8,H 23) 120.54 -0.001505 0.28 120.81 + 64. A(C 7,C 8,H 22) 122.78 0.001943 -0.37 122.42 + 65. A(H 24,C 9,H 25) 116.97 0.000925 -0.21 116.77 + 66. A(C 0,C 9,H 25) 120.24 -0.004475 0.86 121.10 + 67. A(C 0,C 9,H 24) 122.79 0.003550 -0.65 122.14 + 68. D(H 11,C 1,C 0,H 10) 60.33 0.001613 -1.21 59.12 + 69. D(H 11,C 1,C 0,C 9) -119.75 0.001499 -1.06 -120.80 + 70. D(C 2,C 1,C 0,C 9) 0.99 -0.001499 0.53 1.52 + 71. D(C 2,C 1,C 0,H 10) -178.93 -0.001386 0.37 -178.56 + 72. D(H 12,C 1,C 0,C 9) 126.61 0.000180 -0.29 126.32 + 73. D(C 3,C 2,C 1,H 11) -59.92 -0.000998 1.36 -58.56 + 74. D(C 3,C 2,C 1,C 0) 179.79 0.000979 0.04 179.83 + 75. D(H 13,C 2,C 1,H 11) 177.02 -0.001844 1.42 178.44 + 76. D(H 13,C 2,C 1,C 0) 56.73 0.000133 0.09 56.83 + 77. D(H 13,C 2,C 1,H 12) -67.82 -0.000079 0.52 -67.30 + 78. D(C 3,C 2,C 1,H 12) 55.23 0.000767 0.46 55.70 + 79. D(C 4,C 3,C 2,H 14) 178.22 -0.001227 -0.59 177.63 + 80. D(C 4,C 3,C 2,C 1) -58.85 0.000263 -1.11 -59.96 + 81. D(C 6,C 3,C 2,C 1) 177.55 0.003056 -2.56 174.99 + 82. D(C 4,C 3,C 2,H 13) 63.12 -0.002071 -0.26 62.86 + 83. D(C 6,C 3,C 2,H 14) 54.62 0.001565 -2.05 52.57 + 84. D(C 6,C 3,C 2,H 13) -60.48 0.000722 -1.71 -62.20 + 85. D(H 16,C 4,C 3,C 6) 63.22 -0.000960 1.02 64.25 + 86. D(H 16,C 4,C 3,C 2) -60.13 0.000561 -0.10 -60.23 + 87. D(C 5,C 4,C 3,H 15) 0.51 0.000143 0.68 1.19 + 88. D(C 5,C 4,C 3,C 6) -117.19 -0.001176 1.26 -115.93 + 89. D(C 5,C 4,C 3,C 2) 119.45 0.000345 0.14 119.60 + 90. D(H 18,C 5,C 4,H 16) 179.53 -0.000008 0.02 179.55 + 91. D(H 18,C 5,C 4,C 3) -0.07 0.000151 -0.20 -0.28 + 92. D(H 17,C 5,C 4,H 16) -0.73 -0.000003 0.04 -0.69 + 93. D(H 17,C 5,C 4,C 3) 179.66 0.000155 -0.18 179.48 + 94. D(H 19,C 6,C 3,C 2) -177.45 -0.000212 1.00 -176.45 + 95. D(C 7,C 6,C 3,H 15) 177.77 0.000041 0.87 178.64 + 96. D(C 7,C 6,C 3,C 4) -64.79 -0.000005 0.59 -64.20 + 97. D(H 19,C 6,C 3,C 4) 57.37 -0.000562 0.51 57.88 + 98. D(C 7,C 6,C 3,C 2) 60.40 0.000345 1.07 61.47 + 99. D(H 19,C 6,C 3,H 15) -60.08 -0.000516 0.80 -59.28 + 100. D(H 21,C 7,C 6,H 19) -62.53 -0.001354 1.26 -61.27 + 101. D(H 21,C 7,C 6,C 3) 60.46 0.001038 0.31 60.77 + 102. D(C 8,C 7,C 6,H 20) 0.57 -0.000617 1.25 1.82 + 103. D(C 8,C 7,C 6,H 19) 116.30 -0.001364 1.54 117.84 + 104. D(C 8,C 7,C 6,C 3) -120.72 0.001029 0.59 -120.13 + 105. D(H 23,C 8,C 7,H 21) 179.42 -0.000191 0.41 179.83 + 106. D(H 23,C 8,C 7,C 6) 0.62 -0.000180 0.12 0.75 + 107. D(H 22,C 8,C 7,H 21) -0.60 -0.000375 0.68 0.08 + 108. D(H 22,C 8,C 7,C 6) -179.39 -0.000364 0.39 -179.00 + 109. D(H 25,C 9,C 0,H 10) 179.91 0.000009 -0.00 179.90 + 110. D(H 25,C 9,C 0,C 1) -0.01 0.000123 -0.16 -0.17 + 111. D(H 24,C 9,C 0,H 10) -0.09 -0.000005 0.01 -0.08 + 112. D(H 24,C 9,C 0,C 1) 179.99 0.000109 -0.14 179.84 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.542 %) +Internal coordinates : 0.000 s ( 0.722 %) +B/P matrices and projection : 0.001 s (39.922 %) +Hessian update/contruction : 0.000 s ( 9.116 %) +Making the step : 0.001 s (31.258 %) +Converting the step to Cartesian: 0.000 s ( 2.918 %) +Storing new data : 0.000 s ( 0.782 %) +Checking convergence : 0.000 s ( 0.963 %) +Final printing : 0.000 s (13.748 %) +Total time : 0.003 s + +Time for energy+gradient : 6.544 s +Time for complete geometry iter : 7.100 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.090821 -0.556913 -0.045261 + C 1.704782 -0.923787 0.419865 + C 0.623442 0.136891 0.217543 + C -0.776397 -0.295666 0.708355 + C -1.281735 -1.526210 0.001889 + C -1.589027 -2.682928 0.622877 + C -1.786225 0.889177 0.579477 + C -2.005931 1.393419 -0.821002 + C -1.758957 2.650997 -1.229302 + C 3.472237 0.613377 -0.590165 + H 3.856674 -1.345433 0.085670 + H 1.768041 -1.173563 1.506486 + H 1.402987 -1.875697 -0.071276 + H 0.574494 0.410828 -0.859189 + H 0.892438 1.070123 0.759263 + H -0.695542 -0.544530 1.789796 + H -1.410499 -1.491906 -1.096311 + H -1.964400 -3.560339 0.073009 + H -1.470494 -2.770018 1.717155 + H -2.765682 0.568664 0.999587 + H -1.423592 1.723099 1.218962 + H -2.413603 0.666591 -1.548525 + H -1.949004 2.984795 -2.262209 + H -1.354544 3.403887 -0.529611 + H 4.510100 0.802949 -0.902449 + H 2.749620 1.432190 -0.744632 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.840805 -1.052413 -0.085531 + 1 C 6.0000 0 12.011 3.221570 -1.745704 0.793430 + 2 C 6.0000 0 12.011 1.178135 0.258686 0.411097 + 3 C 6.0000 0 12.011 -1.467178 -0.558728 1.338597 + 4 C 6.0000 0 12.011 -2.422127 -2.884118 0.003569 + 5 C 6.0000 0 12.011 -3.002826 -5.070000 1.177067 + 6 C 6.0000 0 12.011 -3.375476 1.680301 1.095053 + 7 C 6.0000 0 12.011 -3.790660 2.633181 -1.551469 + 8 C 6.0000 0 12.011 -3.323948 5.009659 -2.323045 + 9 C 6.0000 0 12.011 6.561577 1.159114 -1.115250 + 10 H 1.0000 0 1.008 7.288057 -2.542501 0.161893 + 11 H 1.0000 0 1.008 3.341114 -2.217713 2.846847 + 12 H 1.0000 0 1.008 2.651261 -3.544553 -0.134692 + 13 H 1.0000 0 1.008 1.085635 0.776352 -1.623633 + 14 H 1.0000 0 1.008 1.686464 2.022240 1.434799 + 15 H 1.0000 0 1.008 -1.314384 -1.029012 3.382224 + 16 H 1.0000 0 1.008 -2.665457 -2.819293 -2.071727 + 17 H 1.0000 0 1.008 -3.712179 -6.728065 0.137967 + 18 H 1.0000 0 1.008 -2.778831 -5.234575 3.244953 + 19 H 1.0000 0 1.008 -5.226381 1.074619 1.888945 + 20 H 1.0000 0 1.008 -2.690200 3.256185 2.303505 + 21 H 1.0000 0 1.008 -4.561048 1.259674 -2.926289 + 22 H 1.0000 0 1.008 -3.683084 5.640446 -4.274956 + 23 H 1.0000 0 1.008 -2.559718 6.432415 -1.000819 + 24 H 1.0000 0 1.008 8.522854 1.517354 -1.705382 + 25 H 1.0000 0 1.008 5.196028 2.706447 -1.407151 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507330225259 0.00000000 0.00000000 + C 2 1 0 1.528157561192 116.16001850 0.00000000 + C 3 2 1 1.545170412965 113.87214063 179.81784890 + C 4 3 2 1.506219841732 112.56089554 300.04584995 + C 5 4 3 1.348352060464 124.14641802 119.60452985 + C 4 3 2 1.562118656341 110.31058538 175.00481206 + C 7 4 3 1.504617362203 115.17456287 61.51129930 + C 8 7 4 1.345067615984 124.68498107 239.88128065 + C 1 2 3 1.346096393628 126.66009548 1.52433677 + H 1 2 3 1.106995161578 115.23251075 181.44755518 + H 2 1 3 1.116752438739 107.61385759 237.66601961 + H 2 1 3 1.112848670283 108.74623897 124.79934425 + H 3 2 1 1.112111149739 109.28687963 56.80234999 + H 3 2 1 1.112088880136 110.29218107 300.65647922 + H 4 3 2 1.112648074703 107.78902826 58.18809098 + H 5 4 3 1.106254756737 118.64197018 299.77419078 + H 6 5 4 1.101412219877 122.08311989 179.47825028 + H 6 5 4 1.104119286390 119.97675319 359.72121952 + H 7 4 3 1.112904240218 108.62347718 183.56940806 + H 7 4 3 1.111696760883 108.09767707 298.88569182 + H 8 7 4 1.106239750989 116.47190613 60.78019648 + H 9 8 7 1.102014252198 122.41507736 180.99789087 + H 9 8 7 1.104518994599 120.81324923 0.74725245 + H 10 1 2 1.100281550934 122.13794646 179.84286028 + H 10 1 2 1.102946816817 121.09631773 359.82585174 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.848441319121 0.00000000 0.00000000 + C 2 1 0 2.887799280134 116.16001850 0.00000000 + C 3 2 1 2.919948910743 113.87214063 179.81784890 + C 4 3 2 2.846342998351 112.56089554 300.04584995 + C 5 4 3 2.548016126386 124.14641802 119.60452985 + C 4 3 2 2.951976449174 110.31058538 175.00481206 + C 7 4 3 2.843314750907 115.17456287 61.51129930 + C 8 7 4 2.541809425817 124.68498107 239.88128065 + C 1 2 3 2.543753533817 126.66009548 1.52433677 + H 1 2 3 2.091917686959 115.23251075 181.44755518 + H 2 1 3 2.110356268606 107.61385759 237.66601961 + H 2 1 3 2.102979215334 108.74623897 124.79934425 + H 3 2 1 2.101585503486 109.28687963 56.80234999 + H 3 2 1 2.101543420036 110.29218107 300.65647922 + H 4 3 2 2.102600144623 107.78902826 58.18809098 + H 5 4 3 2.090518524580 118.64197018 299.77419078 + H 6 5 4 2.081367456123 122.08311989 179.47825028 + H 6 5 4 2.086483070458 119.97675319 359.72121952 + H 7 4 3 2.103084227291 108.62347718 183.56940806 + H 7 4 3 2.100802422036 108.09767707 298.88569182 + H 8 7 4 2.090490167827 116.47190613 60.78019648 + H 9 8 7 2.082505132333 122.41507736 180.99789087 + H 9 8 7 2.087238409506 120.81324923 0.74725245 + H 10 1 2 2.079230801472 122.13794646 179.84286028 + H 10 1 2 2.084267424064 121.09631773 359.82585174 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5222 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12802 + la=0 lb=0: 1780 shell pairs + la=1 lb=0: 1990 shell pairs + la=1 lb=1: 579 shell pairs + la=2 lb=0: 535 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.26 + MB left = 4085.74 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.610862537281 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.015e-03 +Time for diagonalization ... 0.009 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.012 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 111130 +Total number of batches ... 1748 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4274 +Grids setup in 0.9 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 13.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.7947362399643225 0.00e+00 4.28e-04 2.58e-03 1.05e-02 0.700 0.2 + 2 -389.7951515201393704 -4.15e-04 3.98e-04 2.48e-03 8.22e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.7954707996244679 -3.19e-04 3.11e-04 1.96e-03 6.04e-03 0.700 0.2 + 4 -389.7956971288809882 -2.26e-04 7.65e-04 4.80e-03 4.33e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.7962287507468773 -5.32e-04 3.07e-05 1.97e-04 1.36e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.7962291456958610 -3.95e-07 2.75e-05 2.10e-04 3.66e-05 0.2 + 7 -389.7962291188216568 2.69e-08 1.57e-05 1.60e-04 6.42e-05 0.1 + 8 -389.7962292621077722 -1.43e-07 1.32e-05 1.61e-04 4.25e-05 0.1 + 9 -389.7962292112008527 5.09e-08 8.87e-06 9.88e-05 5.92e-05 0.1 + 10 -389.7962292834708933 -7.23e-08 1.73e-06 1.11e-05 1.54e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79622928189008 Eh -10606.89464 eV + +Components: +Nuclear Repulsion : 498.61086253728081 Eh 13567.89135 eV +Electronic Energy : -888.40709181917089 Eh -24174.78599 eV +One Electron Energy: -1512.56560709275141 Eh -41159.00265 eV +Two Electron Energy: 624.15851527358052 Eh 16984.21666 eV + +Virial components: +Potential Energy : -774.69081446991640 Eh -21080.40877 eV +Kinetic Energy : 384.89458518802638 Eh 10473.51413 eV +Virial Ratio : 2.01273503001210 + +DFT components: +N(Alpha) : 38.000077958497 electrons +N(Beta) : 38.000077958497 electrons +N(Total) : 76.000155916993 electrons +E(X) : -56.950949654234 Eh +E(C) : -2.469698499378 Eh +E(XC) : -59.420648153612 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.2270e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1101e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7296e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3607e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5429e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.9435e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023825102 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.820054383906 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000375761 -0.000079203 -0.000023897 + 2 C : 0.000368509 -0.000160121 0.000094125 + 3 C : 0.000235575 0.000067038 0.000088396 + 4 C : -0.000131649 -0.000050311 0.000221659 + 5 C : -0.000250126 -0.000416984 -0.000041819 + 6 C : -0.000277985 -0.000567806 0.000083638 + 7 C : -0.000281657 0.000246091 0.000193928 + 8 C : -0.000329870 0.000323988 -0.000212354 + 9 C : -0.000187994 0.000455242 -0.000261880 + 10 C : 0.000371601 0.000169219 -0.000138043 + 11 H : 0.000073778 -0.000023598 -0.000006676 + 12 H : 0.000116306 -0.000033960 0.000066122 + 13 H : 0.000114501 -0.000057488 -0.000014146 + 14 H : 0.000068906 -0.000013084 -0.000032978 + 15 H : 0.000077380 0.000036335 0.000078770 + 16 H : -0.000037865 -0.000013307 0.000082887 + 17 H : -0.000070332 -0.000136651 -0.000065416 + 18 H : -0.000042570 -0.000094663 -0.000003365 + 19 H : -0.000064100 -0.000125857 0.000044052 + 20 H : -0.000104983 0.000054220 0.000056109 + 21 H : -0.000069743 0.000082868 0.000062196 + 22 H : -0.000093886 0.000077952 -0.000093508 + 23 H : -0.000017057 0.000064273 -0.000058557 + 24 H : -0.000032935 0.000113006 -0.000048838 + 25 H : 0.000064890 0.000030415 -0.000027832 + 26 H : 0.000125546 0.000052389 -0.000042570 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0015067424 +RMS gradient ... 0.0001706050 +MAX gradient ... 0.0005678059 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001051128 -0.000511456 0.001007322 + 2 C : -0.002618595 -0.003012990 -0.002713564 + 3 C : 0.000691514 0.001842100 0.000821732 + 4 C : 0.001482256 -0.003299799 0.005164695 + 5 C : 0.001447512 0.008039818 -0.002262220 + 6 C : -0.001175951 -0.004469349 0.000141625 + 7 C : -0.001243569 0.000276247 -0.000926041 + 8 C : -0.000288664 -0.000352244 -0.000585659 + 9 C : -0.000758412 -0.000376691 -0.000388610 + 10 C : 0.003711809 -0.000226911 -0.000660481 + 11 H : 0.000855449 -0.000025625 -0.000353383 + 12 H : 0.000472478 0.001834946 0.000717306 + 13 H : 0.000544540 0.000366147 -0.000265082 + 14 H : 0.001236930 -0.000487538 -0.000288955 + 15 H : -0.001525323 0.000061218 0.000804444 + 16 H : 0.000817176 -0.000328688 -0.000189727 + 17 H : -0.001496161 -0.003574578 -0.000003505 + 18 H : -0.000171416 -0.000028395 -0.000516379 + 19 H : 0.000713654 0.001938319 0.000347093 + 20 H : -0.000690448 0.001438951 -0.000505143 + 21 H : 0.000351847 -0.000266400 0.000377879 + 22 H : -0.000027991 -0.000431847 -0.000216026 + 23 H : 0.000185546 0.000861987 -0.000277507 + 24 H : 0.000232985 0.000180834 0.000518746 + 25 H : -0.000413526 0.000837159 -0.000209434 + 26 H : -0.001282509 -0.000285214 0.000460873 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002152135 -0.0001246171 -0.0000217272 + +Norm of the Cartesian gradient ... 0.0148196513 +RMS gradient ... 0.0016779951 +MAX gradient ... 0.0080398181 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.279 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.069 sec ( 5.4%) +RI-J Coulomb gradient .... 0.249 sec ( 19.4%) +XC gradient .... 0.921 sec ( 72.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.820054384 Eh +Current gradient norm .... 0.014819651 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.989808959 +Lowest eigenvalues of augmented Hessian: + -0.000918360 0.011902746 0.012401264 0.013308775 0.013849086 +Length of the computed step .... 0.143867791 +The final length of the internal step .... 0.143867791 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0135942285 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0407772648 RMS(Int)= 0.0136393756 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000468684 +Previously predicted energy change .... -0.001108782 +Actually observed energy change .... -0.001516115 +Ratio of predicted to observed change .... 1.367370367 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0015161152 0.0000050000 NO + RMS gradient 0.0010630136 0.0001000000 NO + MAX gradient 0.0054941630 0.0003000000 NO + RMS step 0.0135942285 0.0020000000 NO + MAX step 0.0427587232 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0047 Max(Angles) 1.87 + Max(Dihed) 2.45 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5073 0.001548 -0.0019 1.5054 + 2. B(C 2,C 1) 1.5282 0.000596 0.0001 1.5283 + 3. B(C 3,C 2) 1.5452 0.000892 -0.0001 1.5451 + 4. B(C 4,C 3) 1.5062 -0.000247 0.0031 1.5093 + 5. B(C 5,C 4) 1.3484 0.002326 -0.0029 1.3455 + 6. B(C 6,C 3) 1.5621 0.002624 -0.0047 1.5574 + 7. B(C 7,C 6) 1.5046 0.000928 -0.0013 1.5033 + 8. B(C 8,C 7) 1.3451 0.000605 0.0004 1.3454 + 9. B(C 9,C 0) 1.3461 0.001022 0.0009 1.3470 + 10. B(H 10,C 0) 1.1070 0.000568 -0.0001 1.1069 + 11. B(H 11,C 1) 1.1168 0.000313 -0.0006 1.1162 + 12. B(H 12,C 1) 1.1128 -0.000343 0.0014 1.1142 + 13. B(H 13,C 2) 1.1121 0.000105 0.0003 1.1125 + 14. B(H 14,C 2) 1.1121 0.000074 0.0004 1.1125 + 15. B(H 15,C 3) 1.1126 -0.000051 0.0013 1.1139 + 16. B(H 16,C 4) 1.1063 0.000068 0.0009 1.1072 + 17. B(H 17,C 5) 1.1014 0.000340 0.0002 1.1016 + 18. B(H 18,C 5) 1.1041 0.000266 0.0000 1.1041 + 19. B(H 19,C 6) 1.1129 0.000003 0.0000 1.1129 + 20. B(H 20,C 6) 1.1117 0.000133 -0.0005 1.1112 + 21. B(H 21,C 7) 1.1062 0.000434 0.0007 1.1069 + 22. B(H 22,C 8) 1.1020 0.000486 -0.0002 1.1018 + 23. B(H 23,C 8) 1.1045 0.000540 -0.0001 1.1044 + 24. B(H 24,C 9) 1.1003 -0.000186 0.0004 1.1007 + 25. B(H 25,C 9) 1.1029 0.000565 -0.0002 1.1028 + 26. A(C 1,C 0,C 9) 126.66 -0.000506 0.26 126.92 + 27. A(C 9,C 0,H 10) 118.11 -0.000496 0.14 118.25 + 28. A(C 1,C 0,H 10) 115.23 0.001003 -0.41 114.82 + 29. A(C 0,C 1,C 2) 116.16 0.000692 0.08 116.24 + 30. A(C 2,C 1,H 12) 110.08 0.000410 -0.53 109.55 + 31. A(C 0,C 1,H 12) 108.75 -0.000475 -0.02 108.72 + 32. A(C 0,C 1,H 11) 107.61 -0.000625 0.51 108.12 + 33. A(C 2,C 1,H 11) 108.91 -0.000877 0.68 109.59 + 34. A(H 11,C 1,H 12) 104.68 0.000885 -0.76 103.93 + 35. A(H 13,C 2,H 14) 106.00 0.000881 -0.38 105.62 + 36. A(C 1,C 2,C 3) 113.87 0.000295 -0.01 113.86 + 37. A(C 3,C 2,H 13) 109.67 0.001022 -0.55 109.12 + 38. A(C 1,C 2,H 13) 109.29 -0.001401 0.75 110.04 + 39. A(C 1,C 2,H 14) 110.29 0.001582 -0.74 109.55 + 40. A(C 3,C 2,H 14) 107.42 -0.002316 0.89 108.30 + 41. A(C 2,C 3,C 4) 112.56 0.001615 -0.59 111.97 + 42. A(C 4,C 3,C 6) 111.35 -0.001112 0.78 112.13 + 43. A(C 6,C 3,H 15) 107.27 0.001216 -0.70 106.57 + 44. A(C 4,C 3,H 15) 107.31 -0.000241 -0.20 107.11 + 45. A(C 2,C 3,H 15) 107.79 -0.000626 0.09 107.88 + 46. A(C 2,C 3,C 6) 110.31 -0.000825 0.56 110.87 + 47. A(C 5,C 4,H 16) 117.21 -0.002584 0.88 118.09 + 48. A(C 3,C 4,H 16) 118.64 0.005494 -1.87 116.78 + 49. A(C 3,C 4,C 5) 124.15 -0.002911 0.99 125.14 + 50. A(H 17,C 5,H 18) 117.94 0.001735 -0.66 117.28 + 51. A(C 4,C 5,H 18) 119.98 -0.002595 0.89 120.87 + 52. A(C 4,C 5,H 17) 122.08 0.000860 -0.23 121.85 + 53. A(C 7,C 6,H 19) 108.62 -0.001193 0.43 109.06 + 54. A(C 3,C 6,H 19) 108.62 0.001297 -0.88 107.74 + 55. A(C 3,C 6,C 7) 115.17 0.000534 0.01 115.18 + 56. A(H 19,C 6,H 20) 106.62 -0.000233 0.17 106.79 + 57. A(C 7,C 6,H 20) 109.37 0.000399 -0.15 109.22 + 58. A(C 3,C 6,H 20) 108.10 -0.000847 0.43 108.53 + 59. A(C 8,C 7,H 21) 118.84 0.000771 -0.24 118.60 + 60. A(C 6,C 7,H 21) 116.47 0.000460 -0.17 116.31 + 61. A(C 6,C 7,C 8) 124.68 -0.001233 0.41 125.09 + 62. A(H 22,C 8,H 23) 116.77 -0.000366 0.13 116.90 + 63. A(C 7,C 8,H 23) 120.81 -0.000908 0.29 121.10 + 64. A(C 7,C 8,H 22) 122.42 0.001273 -0.41 122.00 + 65. A(H 24,C 9,H 25) 116.77 0.000232 -0.13 116.64 + 66. A(C 0,C 9,H 25) 121.10 -0.002419 0.83 121.92 + 67. A(C 0,C 9,H 24) 122.14 0.002186 -0.70 121.44 + 68. D(H 11,C 1,C 0,H 10) 59.11 0.000724 -1.58 57.53 + 69. D(H 11,C 1,C 0,C 9) -120.81 0.000693 -1.52 -122.33 + 70. D(C 2,C 1,C 0,C 9) 1.52 -0.000469 -0.22 1.31 + 71. D(C 2,C 1,C 0,H 10) -178.55 -0.000438 -0.28 -178.83 + 72. D(H 12,C 1,C 0,C 9) 126.32 0.000209 -0.89 125.43 + 73. D(C 3,C 2,C 1,H 11) -58.54 -0.000462 1.28 -57.26 + 74. D(C 3,C 2,C 1,C 0) 179.82 0.000565 0.05 179.87 + 75. D(H 13,C 2,C 1,H 11) 178.45 -0.000942 1.43 179.88 + 76. D(H 13,C 2,C 1,C 0) 56.80 0.000086 0.20 57.01 + 77. D(H 13,C 2,C 1,H 12) -67.31 -0.000151 0.63 -66.68 + 78. D(C 3,C 2,C 1,H 12) 55.71 0.000329 0.47 56.18 + 79. D(C 4,C 3,C 2,H 14) 177.61 -0.000292 -1.10 176.51 + 80. D(C 4,C 3,C 2,C 1) -59.95 0.000239 -1.42 -61.37 + 81. D(C 6,C 3,C 2,C 1) 175.00 0.001132 -2.45 172.55 + 82. D(C 4,C 3,C 2,H 13) 62.85 -0.000604 -0.86 61.99 + 83. D(C 6,C 3,C 2,H 14) 52.57 0.000601 -2.14 50.44 + 84. D(C 6,C 3,C 2,H 13) -62.19 0.000288 -1.90 -64.09 + 85. D(H 16,C 4,C 3,C 6) 64.24 -0.000643 1.78 66.03 + 86. D(H 16,C 4,C 3,C 2) -60.23 0.000081 0.87 -59.36 + 87. D(C 5,C 4,C 3,H 15) 1.18 0.000086 0.98 2.16 + 88. D(C 5,C 4,C 3,C 6) -115.93 -0.000625 1.50 -114.42 + 89. D(C 5,C 4,C 3,C 2) 119.60 0.000099 0.58 120.19 + 90. D(H 18,C 5,C 4,H 16) 179.55 0.000007 -0.13 179.42 + 91. D(H 18,C 5,C 4,C 3) -0.28 -0.000023 0.13 -0.15 + 92. D(H 17,C 5,C 4,H 16) -0.69 -0.000062 0.04 -0.65 + 93. D(H 17,C 5,C 4,C 3) 179.48 -0.000092 0.30 179.78 + 94. D(H 19,C 6,C 3,C 2) -176.43 0.000196 0.77 -175.66 + 95. D(C 7,C 6,C 3,H 15) 178.65 -0.000105 0.89 179.55 + 96. D(C 7,C 6,C 3,C 4) -64.22 -0.000279 0.67 -63.54 + 97. D(H 19,C 6,C 3,C 4) 57.84 -0.000471 0.57 58.41 + 98. D(C 7,C 6,C 3,C 2) 61.51 0.000388 0.87 62.38 + 99. D(H 19,C 6,C 3,H 15) -59.29 -0.000297 0.79 -58.50 + 100. D(H 21,C 7,C 6,H 19) -61.28 -0.000758 1.71 -59.57 + 101. D(H 21,C 7,C 6,C 3) 60.78 0.000390 0.90 61.68 + 102. D(C 8,C 7,C 6,H 20) 1.82 -0.000158 1.69 3.51 + 103. D(C 8,C 7,C 6,H 19) 117.82 -0.000880 2.06 119.88 + 104. D(C 8,C 7,C 6,C 3) -120.12 0.000268 1.24 -118.88 + 105. D(H 23,C 8,C 7,H 21) 179.83 -0.000031 0.15 179.98 + 106. D(H 23,C 8,C 7,C 6) 0.75 0.000097 -0.20 0.54 + 107. D(H 22,C 8,C 7,H 21) 0.08 -0.000075 0.29 0.37 + 108. D(H 22,C 8,C 7,C 6) -179.00 0.000053 -0.07 -179.07 + 109. D(H 25,C 9,C 0,H 10) 179.90 0.000029 -0.07 179.84 + 110. D(H 25,C 9,C 0,C 1) -0.17 0.000062 -0.13 -0.31 + 111. D(H 24,C 9,C 0,H 10) -0.08 -0.000034 0.05 -0.02 + 112. D(H 24,C 9,C 0,C 1) 179.84 -0.000002 -0.01 179.83 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.643 %) +Internal coordinates : 0.000 s ( 0.704 %) +B/P matrices and projection : 0.001 s (39.204 %) +Hessian update/contruction : 0.000 s ( 8.576 %) +Making the step : 0.001 s (31.302 %) +Converting the step to Cartesian: 0.000 s ( 3.032 %) +Storing new data : 0.000 s ( 0.827 %) +Checking convergence : 0.000 s ( 1.011 %) +Final printing : 0.000 s (14.671 %) +Total time : 0.003 s + +Time for energy+gradient : 7.052 s +Time for complete geometry iter : 7.667 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.096501 -0.552602 -0.021711 + C 1.710643 -0.911121 0.444287 + C 0.625124 0.137671 0.204730 + C -0.775115 -0.287659 0.700501 + C -1.272223 -1.524945 -0.006652 + C -1.592755 -2.684785 0.595287 + C -1.783998 0.894102 0.594926 + C -2.032795 1.400148 -0.798626 + C -1.775053 2.649849 -1.225201 + C 3.482096 0.600013 -0.602458 + H 3.860072 -1.336489 0.144723 + H 1.762547 -1.153902 1.532480 + H 1.411142 -1.873243 -0.031275 + H 0.568212 0.386929 -0.877942 + H 0.903890 1.085488 0.716122 + H -0.692873 -0.539443 1.782481 + H -1.370549 -1.464517 -1.107819 + H -1.954553 -3.555125 0.025090 + H -1.502760 -2.798825 1.689810 + H -2.748298 0.557272 1.036826 + H -1.415791 1.730245 1.227414 + H -2.470512 0.676253 -1.512546 + H -1.991900 2.971152 -2.256591 + H -1.338949 3.405275 -0.547808 + H 4.526382 0.768179 -0.906857 + H 2.771517 1.420079 -0.799190 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.851538 -1.044266 -0.041029 + 1 C 6.0000 0 12.011 3.232647 -1.721770 0.839580 + 2 C 6.0000 0 12.011 1.181313 0.260160 0.386884 + 3 C 6.0000 0 12.011 -1.464754 -0.543597 1.323754 + 4 C 6.0000 0 12.011 -2.404153 -2.881729 -0.012570 + 5 C 6.0000 0 12.011 -3.009871 -5.073508 1.124929 + 6 C 6.0000 0 12.011 -3.371267 1.689608 1.124247 + 7 C 6.0000 0 12.011 -3.841425 2.645896 -1.509185 + 8 C 6.0000 0 12.011 -3.354365 5.007489 -2.315294 + 9 C 6.0000 0 12.011 6.580207 1.133861 -1.138480 + 10 H 1.0000 0 1.008 7.294479 -2.525598 0.273487 + 11 H 1.0000 0 1.008 3.330731 -2.180560 2.895967 + 12 H 1.0000 0 1.008 2.666671 -3.539917 -0.059101 + 13 H 1.0000 0 1.008 1.073766 0.731190 -1.659070 + 14 H 1.0000 0 1.008 1.708105 2.051275 1.353275 + 15 H 1.0000 0 1.008 -1.309341 -1.019400 3.368401 + 16 H 1.0000 0 1.008 -2.589963 -2.767535 -2.093474 + 17 H 1.0000 0 1.008 -3.693569 -6.718213 0.047414 + 18 H 1.0000 0 1.008 -2.839804 -5.289014 3.193278 + 19 H 1.0000 0 1.008 -5.193530 1.053092 1.959317 + 20 H 1.0000 0 1.008 -2.675456 3.269689 2.319477 + 21 H 1.0000 0 1.008 -4.668592 1.277933 -2.858298 + 22 H 1.0000 0 1.008 -3.764146 5.614664 -4.264339 + 23 H 1.0000 0 1.008 -2.530247 6.435037 -1.035207 + 24 H 1.0000 0 1.008 8.553623 1.451648 -1.713711 + 25 H 1.0000 0 1.008 5.237408 2.683560 -1.510250 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505420681175 0.00000000 0.00000000 + C 2 1 0 1.528300761764 116.22613070 0.00000000 + C 3 2 1 1.545109128159 113.85860706 179.86423090 + C 4 3 2 1.509323340214 111.95050483 298.62549007 + C 5 4 3 1.345473372160 125.13572785 120.20545780 + C 4 3 2 1.557417836358 110.88089952 172.56174288 + C 7 4 3 1.503320012338 115.18053719 62.39744095 + C 8 7 4 1.345417628871 125.09075760 241.12197019 + C 1 2 3 1.347023526460 126.92428165 1.31307170 + H 1 2 3 1.106896775503 114.82472339 181.17413773 + H 2 1 3 1.116154485658 108.10652808 236.35004903 + H 2 1 3 1.114243772269 108.72152119 124.12160494 + H 3 2 1 1.112451503299 110.03840035 57.00385888 + H 3 2 1 1.112470064758 109.55060679 301.30019548 + H 4 3 2 1.113930324166 107.87699455 56.21775637 + H 5 4 3 1.107198535324 116.77439733 300.64274857 + H 6 5 4 1.101596239826 121.85289838 179.78364328 + H 6 5 4 1.104121801536 120.87116387 359.86079731 + H 7 4 3 1.112926184875 107.74104595 184.35381426 + H 7 4 3 1.111194684742 108.52595542 299.63403482 + H 8 7 4 1.106933821341 116.30610846 61.67621559 + H 9 8 7 1.101827844387 122.00204704 180.93130631 + H 9 8 7 1.104407386958 121.09949999 0.54452069 + H 10 1 2 1.100669184592 121.43703747 179.83259932 + H 10 1 2 1.102784501868 121.92241148 359.69373843 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.844832803762 0.00000000 0.00000000 + C 2 1 0 2.888069889998 116.22613070 0.00000000 + C 3 2 1 2.919833099241 113.85860706 179.86423090 + C 4 3 2 2.852207760540 111.95050483 298.62549007 + C 5 4 3 2.542576193866 125.13572785 120.20545780 + C 4 3 2 2.943093186800 110.88089952 172.56174288 + C 7 4 3 2.840863114962 115.18053719 62.39744095 + C 8 7 4 2.542470854316 125.09075760 241.12197019 + C 1 2 3 2.545505560959 126.92428165 1.31307170 + H 1 2 3 2.091731764221 114.82472339 181.17413773 + H 2 1 3 2.109226301041 108.10652808 236.35004903 + H 2 1 3 2.105615576017 108.72152119 124.12160494 + H 3 2 1 2.102228678504 110.03840035 57.00385888 + H 3 2 1 2.102263754578 109.55060679 301.30019548 + H 4 3 2 2.105023244943 107.87699455 56.21775637 + H 5 4 3 2.092302007641 116.77439733 300.64274857 + H 6 5 4 2.081715203429 121.85289838 179.78364328 + H 6 5 4 2.086487823395 120.87116387 359.86079731 + H 7 4 3 2.103125696684 107.74104595 184.35381426 + H 7 4 3 2.099853635631 108.52595542 299.63403482 + H 8 7 4 2.091801770710 116.30610846 61.67621559 + H 9 8 7 2.082152872620 122.00204704 180.93130631 + H 9 8 7 2.087027501631 121.09949999 0.54452069 + H 10 1 2 2.079963322926 121.43703747 179.83259932 + H 10 1 2 2.083960693263 121.92241148 359.69373843 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5215 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12804 + la=0 lb=0: 1780 shell pairs + la=1 lb=0: 1990 shell pairs + la=1 lb=1: 576 shell pairs + la=2 lb=0: 531 shell pairs + la=2 lb=1: 294 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.25 + MB left = 4085.75 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.290133924651 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.032e-03 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 111150 +Total number of batches ... 1751 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 13.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.7949734915318913 0.00e+00 4.20e-04 3.18e-03 1.46e-02 0.700 0.2 + 2 -389.7954774018037369 -5.04e-04 4.00e-04 3.06e-03 1.15e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.7958712336306917 -3.94e-04 3.17e-04 2.41e-03 8.46e-03 0.700 0.2 + 4 -389.7961521138906846 -2.81e-04 7.87e-04 5.92e-03 6.07e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.7968108505218652 -6.59e-04 2.88e-05 1.60e-04 1.84e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.7968113763297424 -5.26e-07 2.46e-05 1.43e-04 4.79e-05 0.2 + 7 -389.7968114511535305 -7.48e-08 1.58e-05 1.41e-04 5.67e-05 0.2 + 8 -389.7968114620867937 -1.09e-08 1.15e-05 1.12e-04 6.62e-05 0.2 + 9 -389.7968115024696090 -4.04e-08 7.52e-06 7.16e-05 1.97e-05 0.2 + 10 -389.7968115068131283 -4.34e-09 4.60e-06 3.03e-05 7.13e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79681151958005 Eh -10606.91049 eV + +Components: +Nuclear Repulsion : 498.29013392465060 Eh 13559.16388 eV +Electronic Energy : -888.08694544423065 Eh -24166.07437 eV +One Electron Energy: -1511.91878967942648 Eh -41141.40186 eV +Two Electron Energy: 623.83184423519583 Eh 16975.32749 eV + +Virial components: +Potential Energy : -774.69209358157593 Eh -21080.44358 eV +Kinetic Energy : 384.89528206199589 Eh 10473.53309 eV +Virial Ratio : 2.01273470911705 + +DFT components: +N(Alpha) : 38.000095139836 electrons +N(Beta) : 38.000095139836 electrons +N(Total) : 76.000190279672 electrons +E(X) : -56.951220043178 Eh +E(C) : -2.469545284872 Eh +E(XC) : -59.420765328050 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.3435e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0292e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.6047e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8377e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.1339e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1326e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023792877 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.820604396461 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000375953 -0.000078008 -0.000018814 + 2 C : 0.000364960 -0.000157791 0.000101672 + 3 C : 0.000234410 0.000064343 0.000081726 + 4 C : -0.000129544 -0.000049002 0.000218566 + 5 C : -0.000245043 -0.000417422 -0.000046647 + 6 C : -0.000277503 -0.000570486 0.000075598 + 7 C : -0.000280256 0.000245618 0.000199565 + 8 C : -0.000333752 0.000324797 -0.000205235 + 9 C : -0.000189854 0.000455468 -0.000262073 + 10 C : 0.000371911 0.000166447 -0.000141663 + 11 H : 0.000073941 -0.000023490 -0.000005126 + 12 H : 0.000115509 -0.000033081 0.000069199 + 13 H : 0.000114353 -0.000056172 -0.000010983 + 14 H : 0.000068580 -0.000014036 -0.000035380 + 15 H : 0.000079227 0.000036233 0.000075520 + 16 H : -0.000037363 -0.000012344 0.000081966 + 17 H : -0.000068430 -0.000135912 -0.000066259 + 18 H : -0.000042453 -0.000094613 -0.000004482 + 19 H : -0.000063357 -0.000125532 0.000042186 + 20 H : -0.000104049 0.000054460 0.000058589 + 21 H : -0.000069408 0.000082843 0.000063107 + 22 H : -0.000095329 0.000078539 -0.000090651 + 23 H : -0.000017582 0.000063858 -0.000058549 + 24 H : -0.000033070 0.000113410 -0.000049291 + 25 H : 0.000064601 0.000029506 -0.000028143 + 26 H : 0.000123548 0.000052367 -0.000044398 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0015050326 +RMS gradient ... 0.0001704114 +MAX gradient ... 0.0005704859 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000820164 -0.001177163 0.000638045 + 2 C : -0.000242288 -0.000772936 0.000522689 + 3 C : 0.000381193 0.000322256 -0.000394592 + 4 C : -0.001091514 0.000017270 0.000236180 + 5 C : 0.000469593 0.001109653 0.000440251 + 6 C : -0.000342337 -0.001431309 -0.000570462 + 7 C : 0.000125074 0.000304299 0.000190772 + 8 C : 0.000286606 0.000103265 0.000595931 + 9 C : -0.000439343 0.000260815 -0.000549381 + 10 C : 0.002188459 0.001138792 -0.000719662 + 11 H : 0.000311102 -0.000450456 -0.000053839 + 12 H : 0.000417176 0.000275659 0.000172725 + 13 H : -0.000187809 0.000113461 -0.000059410 + 14 H : -0.000040596 0.000270785 -0.000158482 + 15 H : 0.000133468 -0.000001070 0.000247778 + 16 H : 0.000173995 -0.000334852 0.000231009 + 17 H : -0.000623632 -0.001232075 -0.000379464 + 18 H : -0.000128579 -0.000151227 -0.000218525 + 19 H : 0.000286340 0.000572238 0.000335641 + 20 H : -0.000069612 0.000207541 0.000071588 + 21 H : -0.000167676 0.000132270 -0.000179975 + 22 H : -0.000070705 -0.000666936 -0.000425824 + 23 H : -0.000094380 0.000460619 -0.000227644 + 24 H : 0.000327404 0.000258767 0.000339024 + 25 H : -0.000185304 0.000382473 -0.000056007 + 26 H : -0.000596472 0.000287863 -0.000028366 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002766331 -0.0000388773 -0.0000434535 + +Norm of the Cartesian gradient ... 0.0047497783 +RMS gradient ... 0.0005378065 +MAX gradient ... 0.0021884591 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.320 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.073 sec ( 5.5%) +RI-J Coulomb gradient .... 0.256 sec ( 19.4%) +XC gradient .... 0.950 sec ( 71.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.820604396 Eh +Current gradient norm .... 0.004749778 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996920657 +Lowest eigenvalues of augmented Hessian: + -0.000137032 0.010815178 0.012210932 0.013211713 0.013594517 +Length of the computed step .... 0.078659071 +The final length of the internal step .... 0.078659071 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0074325835 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0205188039 RMS(Int)= 0.5928873509 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000068940 +Previously predicted energy change .... -0.000468684 +Actually observed energy change .... -0.000550013 +Ratio of predicted to observed change .... 1.173525396 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005500126 0.0000050000 NO + RMS gradient 0.0004795443 0.0001000000 NO + MAX gradient 0.0022995110 0.0003000000 NO + RMS step 0.0074325835 0.0020000000 NO + MAX step 0.0230581785 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0017 Max(Angles) 0.65 + Max(Dihed) 1.32 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5054 0.000938 -0.0013 1.5041 + 2. B(C 2,C 1) 1.5283 0.000830 -0.0009 1.5274 + 3. B(C 3,C 2) 1.5451 0.001305 -0.0016 1.5435 + 4. B(C 4,C 3) 1.5093 0.001233 -0.0006 1.5087 + 5. B(C 5,C 4) 1.3455 0.000710 -0.0010 1.3445 + 6. B(C 6,C 3) 1.5574 0.000886 -0.0017 1.5557 + 7. B(C 7,C 6) 1.5033 0.000375 -0.0006 1.5028 + 8. B(C 8,C 7) 1.3454 0.001010 -0.0005 1.3449 + 9. B(C 9,C 0) 1.3470 0.002300 -0.0012 1.3458 + 10. B(H 10,C 0) 1.1069 0.000525 -0.0006 1.1063 + 11. B(H 11,C 1) 1.1162 0.000127 -0.0003 1.1159 + 12. B(H 12,C 1) 1.1142 -0.000021 0.0004 1.1146 + 13. B(H 13,C 2) 1.1125 0.000217 -0.0002 1.1123 + 14. B(H 14,C 2) 1.1125 0.000146 -0.0001 1.1124 + 15. B(H 15,C 3) 1.1139 0.000313 -0.0001 1.1138 + 16. B(H 16,C 4) 1.1072 0.000368 -0.0002 1.1070 + 17. B(H 17,C 5) 1.1016 0.000277 -0.0002 1.1014 + 18. B(H 18,C 5) 1.1041 0.000293 -0.0003 1.1038 + 19. B(H 19,C 6) 1.1129 0.000027 -0.0000 1.1129 + 20. B(H 20,C 6) 1.1112 -0.000058 0.0000 1.1112 + 21. B(H 21,C 7) 1.1069 0.000737 -0.0007 1.1062 + 22. B(H 22,C 8) 1.1018 0.000363 -0.0004 1.1014 + 23. B(H 23,C 8) 1.1044 0.000517 -0.0006 1.1038 + 24. B(H 24,C 9) 1.1007 -0.000102 0.0002 1.1009 + 25. B(H 25,C 9) 1.1028 0.000604 -0.0008 1.1020 + 26. A(C 1,C 0,C 9) 126.92 0.000325 0.01 126.94 + 27. A(C 9,C 0,H 10) 118.25 -0.000135 0.04 118.29 + 28. A(C 1,C 0,H 10) 114.82 -0.000190 -0.05 114.77 + 29. A(C 0,C 1,C 2) 116.23 0.000487 -0.03 116.19 + 30. A(C 2,C 1,H 12) 109.56 -0.000423 -0.03 109.52 + 31. A(C 0,C 1,H 12) 108.72 0.000077 -0.04 108.69 + 32. A(C 0,C 1,H 11) 108.11 -0.000539 0.22 108.33 + 33. A(C 2,C 1,H 11) 109.58 0.000154 0.08 109.66 + 34. A(H 11,C 1,H 12) 103.93 0.000217 -0.22 103.71 + 35. A(H 13,C 2,H 14) 105.62 0.000070 -0.08 105.55 + 36. A(C 1,C 2,C 3) 113.86 0.000188 -0.03 113.83 + 37. A(C 3,C 2,H 13) 109.12 -0.000082 -0.13 108.99 + 38. A(C 1,C 2,H 13) 110.04 0.000109 0.08 110.12 + 39. A(C 1,C 2,H 14) 109.55 -0.000201 -0.07 109.48 + 40. A(C 3,C 2,H 14) 108.31 -0.000095 0.22 108.53 + 41. A(C 2,C 3,C 4) 111.95 0.000506 -0.28 111.67 + 42. A(C 4,C 3,C 6) 112.14 0.000315 0.01 112.16 + 43. A(C 6,C 3,H 15) 106.57 0.000281 -0.15 106.42 + 44. A(C 4,C 3,H 15) 107.10 -0.000510 0.12 107.22 + 45. A(C 2,C 3,H 15) 107.88 -0.000193 0.13 108.01 + 46. A(C 2,C 3,C 6) 110.88 -0.000435 0.16 111.04 + 47. A(C 5,C 4,H 16) 118.09 -0.001301 0.40 118.49 + 48. A(C 3,C 4,H 16) 116.77 0.001576 -0.65 116.12 + 49. A(C 3,C 4,C 5) 125.14 -0.000276 0.25 125.38 + 50. A(H 17,C 5,H 18) 117.28 0.000525 -0.24 117.04 + 51. A(C 4,C 5,H 18) 120.87 -0.000840 0.33 121.20 + 52. A(C 4,C 5,H 17) 121.85 0.000316 -0.09 121.76 + 53. A(C 7,C 6,H 19) 109.06 -0.000174 0.11 109.17 + 54. A(C 3,C 6,H 19) 107.74 -0.000206 -0.15 107.59 + 55. A(C 3,C 6,C 7) 115.18 0.000674 -0.10 115.08 + 56. A(H 19,C 6,H 20) 106.79 -0.000087 0.08 106.87 + 57. A(C 7,C 6,H 20) 109.22 -0.000422 0.05 109.27 + 58. A(C 3,C 6,H 20) 108.53 0.000170 0.02 108.55 + 59. A(C 8,C 7,H 21) 118.60 0.000225 -0.09 118.51 + 60. A(C 6,C 7,H 21) 116.31 -0.000115 -0.01 116.30 + 61. A(C 6,C 7,C 8) 125.09 -0.000111 0.10 125.19 + 62. A(H 22,C 8,H 23) 116.90 -0.000179 0.06 116.96 + 63. A(C 7,C 8,H 23) 121.10 -0.000356 0.12 121.22 + 64. A(C 7,C 8,H 22) 122.00 0.000535 -0.18 121.83 + 65. A(H 24,C 9,H 25) 116.64 -0.000097 -0.01 116.63 + 66. A(C 0,C 9,H 25) 121.92 -0.000665 0.28 122.20 + 67. A(C 0,C 9,H 24) 121.44 0.000763 -0.27 121.17 + 68. D(H 11,C 1,C 0,H 10) 57.52 0.000080 -0.93 56.59 + 69. D(H 11,C 1,C 0,C 9) -122.34 0.000131 -1.01 -123.34 + 70. D(C 2,C 1,C 0,C 9) 1.31 0.000250 -0.74 0.57 + 71. D(C 2,C 1,C 0,H 10) -178.83 0.000199 -0.67 -179.50 + 72. D(H 12,C 1,C 0,C 9) 125.43 0.000109 -0.84 124.59 + 73. D(C 3,C 2,C 1,H 11) -57.25 -0.000088 0.40 -56.85 + 74. D(C 3,C 2,C 1,C 0) 179.86 0.000146 0.06 179.92 + 75. D(H 13,C 2,C 1,H 11) 179.89 -0.000199 0.52 180.41 + 76. D(H 13,C 2,C 1,C 0) 57.00 0.000035 0.18 57.18 + 77. D(H 13,C 2,C 1,H 12) -66.69 -0.000086 0.28 -66.40 + 78. D(C 3,C 2,C 1,H 12) 56.17 0.000025 0.16 56.34 + 79. D(C 4,C 3,C 2,H 14) 176.50 0.000366 -0.76 175.75 + 80. D(C 4,C 3,C 2,C 1) -61.37 0.000165 -0.71 -62.08 + 81. D(C 6,C 3,C 2,C 1) 172.56 -0.000301 -0.66 171.90 + 82. D(C 4,C 3,C 2,H 13) 61.99 0.000377 -0.71 61.27 + 83. D(C 6,C 3,C 2,H 14) 50.44 -0.000100 -0.71 49.72 + 84. D(C 6,C 3,C 2,H 13) -64.08 -0.000089 -0.67 -64.75 + 85. D(H 16,C 4,C 3,C 6) 66.01 -0.000165 0.99 67.01 + 86. D(H 16,C 4,C 3,C 2) -59.36 -0.000229 0.95 -58.41 + 87. D(C 5,C 4,C 3,H 15) 2.15 0.000018 0.78 2.93 + 88. D(C 5,C 4,C 3,C 6) -114.42 -0.000185 0.90 -113.52 + 89. D(C 5,C 4,C 3,C 2) 120.21 -0.000248 0.86 121.06 + 90. D(H 18,C 5,C 4,H 16) 179.42 -0.000051 0.02 179.44 + 91. D(H 18,C 5,C 4,C 3) -0.14 -0.000043 0.12 -0.02 + 92. D(H 17,C 5,C 4,H 16) -0.66 -0.000046 0.02 -0.64 + 93. D(H 17,C 5,C 4,C 3) 179.78 -0.000038 0.12 179.90 + 94. D(H 19,C 6,C 3,C 2) -175.65 0.000276 0.24 -175.41 + 95. D(C 7,C 6,C 3,H 15) 179.55 -0.000094 0.44 179.98 + 96. D(C 7,C 6,C 3,C 4) -63.56 -0.000368 0.48 -63.08 + 97. D(H 19,C 6,C 3,C 4) 58.40 -0.000296 0.43 58.83 + 98. D(C 7,C 6,C 3,C 2) 62.40 0.000204 0.28 62.68 + 99. D(H 19,C 6,C 3,H 15) -58.50 -0.000022 0.39 -58.11 + 100. D(H 21,C 7,C 6,H 19) -59.57 -0.000206 1.10 -58.47 + 101. D(H 21,C 7,C 6,C 3) 61.68 -0.000142 0.92 62.60 + 102. D(C 8,C 7,C 6,H 20) 3.51 0.000082 1.14 4.65 + 103. D(C 8,C 7,C 6,H 19) 119.88 -0.000355 1.32 121.20 + 104. D(C 8,C 7,C 6,C 3) -118.88 -0.000291 1.14 -117.74 + 105. D(H 23,C 8,C 7,H 21) 179.98 0.000042 -0.07 179.91 + 106. D(H 23,C 8,C 7,C 6) 0.54 0.000196 -0.29 0.25 + 107. D(H 22,C 8,C 7,H 21) 0.37 0.000060 -0.07 0.30 + 108. D(H 22,C 8,C 7,C 6) -179.07 0.000214 -0.29 -179.36 + 109. D(H 25,C 9,C 0,H 10) 179.84 0.000000 -0.02 179.82 + 110. D(H 25,C 9,C 0,C 1) -0.31 -0.000053 0.06 -0.25 + 111. D(H 24,C 9,C 0,H 10) -0.02 -0.000028 0.04 0.02 + 112. D(H 24,C 9,C 0,C 1) 179.83 -0.000081 0.11 179.95 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.665 %) +Internal coordinates : 0.000 s ( 0.760 %) +B/P matrices and projection : 0.001 s (41.311 %) +Hessian update/contruction : 0.000 s ( 9.212 %) +Making the step : 0.001 s (30.421 %) +Converting the step to Cartesian: 0.000 s ( 3.197 %) +Storing new data : 0.000 s ( 0.823 %) +Checking convergence : 0.000 s ( 0.981 %) +Final printing : 0.000 s (12.567 %) +Total time : 0.003 s + +Time for energy+gradient : 6.358 s +Time for complete geometry iter : 6.915 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.096877 -0.545153 -0.013167 + C 1.712806 -0.904655 0.453194 + C 0.625453 0.138865 0.204902 + C -0.772353 -0.286394 0.702563 + C -1.266534 -1.520345 -0.011094 + C -1.600969 -2.680423 0.580489 + C -1.782872 0.892371 0.604863 + C -2.040756 1.396668 -0.787056 + C -1.768389 2.639033 -1.224138 + C 3.476635 0.598038 -0.613269 + H 3.863988 -1.320893 0.170376 + H 1.760728 -1.145286 1.541790 + H 1.416815 -1.870393 -0.018040 + H 0.566047 0.379026 -0.879491 + H 0.904395 1.091805 0.706436 + H -0.690042 -0.541537 1.783652 + H -1.345511 -1.447406 -1.112820 + H -1.957453 -3.545720 -0.000272 + H -1.530384 -2.805338 1.674896 + H -2.742445 0.550849 1.053297 + H -1.412080 1.729032 1.235181 + H -2.495890 0.676527 -1.492714 + H -1.990418 2.953394 -2.256150 + H -1.315695 3.393535 -0.557660 + H 4.522191 0.762445 -0.916131 + H 2.765859 1.411953 -0.829634 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.852249 -1.030190 -0.024881 + 1 C 6.0000 0 12.011 3.236735 -1.709550 0.856412 + 2 C 6.0000 0 12.011 1.181934 0.262417 0.387209 + 3 C 6.0000 0 12.011 -1.459535 -0.541207 1.327651 + 4 C 6.0000 0 12.011 -2.393402 -2.873036 -0.020965 + 5 C 6.0000 0 12.011 -3.025393 -5.065266 1.096965 + 6 C 6.0000 0 12.011 -3.369139 1.686338 1.143025 + 7 C 6.0000 0 12.011 -3.856470 2.639320 -1.487321 + 8 C 6.0000 0 12.011 -3.341770 4.987050 -2.313286 + 9 C 6.0000 0 12.011 6.569888 1.130128 -1.158911 + 10 H 1.0000 0 1.008 7.301879 -2.496126 0.321964 + 11 H 1.0000 0 1.008 3.327293 -2.164277 2.913561 + 12 H 1.0000 0 1.008 2.677392 -3.534530 -0.034091 + 13 H 1.0000 0 1.008 1.069674 0.716256 -1.661998 + 14 H 1.0000 0 1.008 1.709058 2.063212 1.334970 + 15 H 1.0000 0 1.008 -1.303990 -1.023356 3.370613 + 16 H 1.0000 0 1.008 -2.542648 -2.735201 -2.102926 + 17 H 1.0000 0 1.008 -3.699050 -6.700439 -0.000514 + 18 H 1.0000 0 1.008 -2.892006 -5.301320 3.165095 + 19 H 1.0000 0 1.008 -5.182470 1.040953 1.990442 + 20 H 1.0000 0 1.008 -2.668445 3.267396 2.334153 + 21 H 1.0000 0 1.008 -4.716548 1.278450 -2.820821 + 22 H 1.0000 0 1.008 -3.761346 5.581105 -4.263505 + 23 H 1.0000 0 1.008 -2.486304 6.412853 -1.053824 + 24 H 1.0000 0 1.008 8.545702 1.440813 -1.731237 + 25 H 1.0000 0 1.008 5.226715 2.668204 -1.567781 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504122295038 0.00000000 0.00000000 + C 2 1 0 1.527390012192 116.19239401 0.00000000 + C 3 2 1 1.543493093635 113.83221244 179.92205643 + C 4 3 2 1.508693577367 111.68267459 297.91880833 + C 5 4 3 1.344469131070 125.38454786 121.06499383 + C 4 3 2 1.555693785988 111.05347429 171.89890740 + C 7 4 3 1.502750379494 115.08197087 62.67633592 + C 8 7 4 1.344877796259 125.18907775 242.26053792 + C 1 2 3 1.345817956249 126.93681552 0.57285553 + H 1 2 3 1.106309157797 114.77274101 180.50569239 + H 2 1 3 1.115903907068 108.33007175 236.08300503 + H 2 1 3 1.114594971873 108.68517043 124.02116306 + H 3 2 1 1.112257188096 110.12251747 57.18503870 + H 3 2 1 1.112402096205 109.47905538 301.56953596 + H 4 3 2 1.113833631546 108.00708048 55.57469500 + H 5 4 3 1.106958956462 116.12118731 301.59418724 + H 6 5 4 1.101409438916 121.76095671 179.90409266 + H 6 5 4 1.103772631182 121.19961565 0.00000000 + H 7 4 3 1.112884412761 107.59250879 184.58792323 + H 7 4 3 1.111209755917 108.54989412 299.89874661 + H 8 7 4 1.106211275160 116.29546409 62.59403466 + H 9 8 7 1.101438541205 121.82594929 180.63862989 + H 9 8 7 1.103810797970 121.21598284 0.25305171 + H 10 1 2 1.100882400388 121.16624257 179.94587770 + H 10 1 2 1.102031590886 122.20232280 359.75201885 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842379209548 0.00000000 0.00000000 + C 2 1 0 2.886348822730 116.19239401 0.00000000 + C 3 2 1 2.916779236569 113.83221244 179.92205643 + C 4 3 2 2.851017681230 111.68267459 297.91880833 + C 5 4 3 2.540678453233 125.38454786 121.06499383 + C 4 3 2 2.939835203760 111.05347429 171.89890740 + C 7 4 3 2.839786664890 115.08197087 62.67633592 + C 8 7 4 2.541450718521 125.18907775 242.26053792 + C 1 2 3 2.543227363424 126.93681552 0.57285553 + H 1 2 3 2.090621327685 114.77274101 180.50569239 + H 2 1 3 2.108752776131 108.33007175 236.08300503 + H 2 1 3 2.106279247086 108.68517043 124.02116306 + H 3 2 1 2.101861475986 110.12251747 57.18503870 + H 3 2 1 2.102135312627 109.47905538 301.56953596 + H 4 3 2 2.104840522372 108.00708048 55.57469500 + H 5 4 3 2.091849269204 116.12118731 301.59418724 + H 6 5 4 2.081362200866 121.76095671 179.90409266 + H 6 5 4 2.085827987051 121.19961565 0.00000000 + H 7 4 3 2.103046758828 107.59250879 184.58792323 + H 7 4 3 2.099882116024 108.54989412 299.89874661 + H 8 7 4 2.090436356307 116.29546409 62.59403466 + H 9 8 7 2.081417196224 121.82594929 180.63862989 + H 9 8 7 2.085900111828 121.21598284 0.25305171 + H 10 1 2 2.080366242388 121.16624257 179.94587770 + H 10 1 2 2.082537897703 122.20232280 359.75201885 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5216 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12809 + la=0 lb=0: 1779 shell pairs + la=1 lb=0: 1991 shell pairs + la=1 lb=1: 575 shell pairs + la=2 lb=0: 532 shell pairs + la=2 lb=1: 295 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.26 + MB left = 4085.74 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.675646133476 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.028e-03 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 111151 +Total number of batches ... 1751 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 13.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.7963316175465138 0.00e+00 2.21e-04 1.64e-03 7.85e-03 0.700 0.2 + 2 -389.7964796554866211 -1.48e-04 2.13e-04 1.59e-03 6.18e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.7965967912649035 -1.17e-04 1.71e-04 1.27e-03 4.56e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -389.7966806402001225 -8.38e-05 4.25e-04 3.10e-03 3.27e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 5 -389.7968772408461859 -1.97e-04 2.77e-05 1.43e-04 6.08e-05 0.2 + 6 -389.7968774644103291 -2.24e-07 7.98e-06 7.13e-05 9.13e-06 0.2 + 7 -389.7968774570347819 7.38e-09 4.58e-06 3.99e-05 1.12e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79687747382428 Eh -10606.91228 eV + +Components: +Nuclear Repulsion : 498.67564613347571 Eh 13569.65420 eV +Electronic Energy : -888.47252360729999 Eh -24176.56648 eV +One Electron Energy: -1512.68362822958511 Eh -41162.21417 eV +Two Electron Energy: 624.21110462228512 Eh 16985.64769 eV + +Virial components: +Potential Energy : -774.71413649630654 Eh -21081.04339 eV +Kinetic Energy : 384.91725902248231 Eh 10474.13111 eV +Virial Ratio : 2.01267705808706 + +DFT components: +N(Alpha) : 38.000095474449 electrons +N(Beta) : 38.000095474449 electrons +N(Total) : 76.000190948898 electrons +E(X) : -56.956528300103 Eh +E(C) : -2.469951720282 Eh +E(XC) : -59.426480020385 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.3755e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9870e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.5771e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2715e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1171e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3689e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023822010 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.820699483875 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000377008 -0.000077027 -0.000017047 + 2 C : 0.000364615 -0.000157893 0.000104892 + 3 C : 0.000234693 0.000062389 0.000081339 + 4 C : -0.000128924 -0.000049758 0.000219223 + 5 C : -0.000243013 -0.000417383 -0.000048857 + 6 C : -0.000278059 -0.000572683 0.000071754 + 7 C : -0.000280450 0.000245722 0.000202328 + 8 C : -0.000336143 0.000325318 -0.000202736 + 9 C : -0.000191249 0.000458367 -0.000264644 + 10 C : 0.000372038 0.000165551 -0.000144550 + 11 H : 0.000074080 -0.000023160 -0.000004508 + 12 H : 0.000115148 -0.000033007 0.000070277 + 13 H : 0.000114611 -0.000056119 -0.000009644 + 14 H : 0.000068764 -0.000014781 -0.000035294 + 15 H : 0.000080058 0.000036158 0.000075402 + 16 H : -0.000036967 -0.000012389 0.000082162 + 17 H : -0.000067722 -0.000135596 -0.000066725 + 18 H : -0.000042603 -0.000094908 -0.000005156 + 19 H : -0.000063025 -0.000125458 0.000041146 + 20 H : -0.000103990 0.000054738 0.000059660 + 21 H : -0.000069557 0.000082994 0.000063859 + 22 H : -0.000096092 0.000078815 -0.000089531 + 23 H : -0.000017927 0.000064162 -0.000059219 + 24 H : -0.000033525 0.000114611 -0.000050050 + 25 H : 0.000064611 0.000029259 -0.000028510 + 26 H : 0.000123620 0.000052076 -0.000045570 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0015086076 +RMS gradient ... 0.0001708162 +MAX gradient ... 0.0005726829 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000358213 -0.000374972 0.000052932 + 2 C : 0.000302873 0.000043985 0.000761569 + 3 C : 0.000204677 -0.000286223 -0.000429935 + 4 C : -0.001211917 0.000652898 -0.000865980 + 5 C : 0.000099649 -0.000230197 0.000781184 + 6 C : 0.000068724 -0.000304781 -0.000413237 + 7 C : 0.000594352 -0.000086018 0.000240997 + 8 C : 0.000302703 0.000247514 0.000388352 + 9 C : -0.000328553 0.000097150 -0.000263721 + 10 C : 0.000718784 0.000532274 -0.000133895 + 11 H : -0.000027736 -0.000262241 -0.000011163 + 12 H : 0.000217336 -0.000059838 -0.000009516 + 13 H : -0.000214283 0.000025148 0.000044031 + 14 H : -0.000211985 0.000264308 0.000001197 + 15 H : 0.000292347 -0.000040310 0.000054127 + 16 H : -0.000035362 -0.000220166 0.000132642 + 17 H : -0.000260108 -0.000335192 -0.000177552 + 18 H : -0.000015993 -0.000046211 -0.000046476 + 19 H : 0.000044670 0.000117544 0.000123362 + 20 H : 0.000019998 -0.000053882 0.000137873 + 21 H : -0.000169299 0.000157201 -0.000179890 + 22 H : 0.000073513 -0.000304479 -0.000164979 + 23 H : -0.000057902 0.000169779 -0.000032482 + 24 H : 0.000151102 0.000055924 0.000098183 + 25 H : -0.000054683 0.000135685 0.000002125 + 26 H : -0.000144693 0.000105101 -0.000089748 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0003011491 -0.0000081548 -0.0000676684 + +Norm of the Cartesian gradient ... 0.0027603905 +RMS gradient ... 0.0003125527 +MAX gradient ... 0.0012119171 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.123 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.056 sec ( 4.9%) +RI-J Coulomb gradient .... 0.247 sec ( 22.0%) +XC gradient .... 0.781 sec ( 69.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.820699484 Eh +Current gradient norm .... 0.002760390 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996577417 +Lowest eigenvalues of augmented Hessian: + -0.000072182 0.007232599 0.012174249 0.013011085 0.013424176 +Length of the computed step .... 0.082948590 +The final length of the internal step .... 0.082948590 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0078379050 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0212194593 RMS(Int)= 1.0269982639 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000036339 +Previously predicted energy change .... -0.000068940 +Actually observed energy change .... -0.000095087 +Ratio of predicted to observed change .... 1.379275475 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000950874 0.0000050000 NO + RMS gradient 0.0002207809 0.0001000000 NO + MAX gradient 0.0009043941 0.0003000000 NO + RMS step 0.0078379050 0.0020000000 NO + MAX step 0.0255435928 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.37 + Max(Dihed) 1.46 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5041 0.000212 -0.0007 1.5034 + 2. B(C 2,C 1) 1.5274 0.000311 -0.0007 1.5266 + 3. B(C 3,C 2) 1.5435 0.000603 -0.0015 1.5419 + 4. B(C 4,C 3) 1.5087 0.000558 -0.0008 1.5079 + 5. B(C 5,C 4) 1.3445 0.000026 -0.0004 1.3441 + 6. B(C 6,C 3) 1.5557 -0.000178 -0.0001 1.5556 + 7. B(C 7,C 6) 1.5028 0.000030 -0.0002 1.5025 + 8. B(C 8,C 7) 1.3449 0.000315 -0.0004 1.3445 + 9. B(C 9,C 0) 1.3458 0.000904 -0.0011 1.3447 + 10. B(H 10,C 0) 1.1063 0.000162 -0.0004 1.1059 + 11. B(H 11,C 1) 1.1159 0.000012 -0.0001 1.1158 + 12. B(H 12,C 1) 1.1146 0.000017 0.0002 1.1147 + 13. B(H 13,C 2) 1.1123 0.000067 -0.0001 1.1121 + 14. B(H 14,C 2) 1.1124 0.000063 -0.0001 1.1123 + 15. B(H 15,C 3) 1.1138 0.000176 -0.0003 1.1135 + 16. B(H 16,C 4) 1.1070 0.000176 -0.0003 1.1066 + 17. B(H 17,C 5) 1.1014 0.000069 -0.0001 1.1013 + 18. B(H 18,C 5) 1.1038 0.000108 -0.0003 1.1035 + 19. B(H 19,C 6) 1.1129 0.000056 -0.0002 1.1127 + 20. B(H 20,C 6) 1.1112 -0.000040 0.0001 1.1113 + 21. B(H 21,C 7) 1.1062 0.000271 -0.0006 1.1056 + 22. B(H 22,C 8) 1.1014 0.000087 -0.0002 1.1012 + 23. B(H 23,C 8) 1.1038 0.000163 -0.0004 1.1034 + 24. B(H 24,C 9) 1.1009 -0.000032 0.0001 1.1010 + 25. B(H 25,C 9) 1.1020 0.000190 -0.0005 1.1015 + 26. A(C 1,C 0,C 9) 126.94 0.000305 -0.05 126.89 + 27. A(C 9,C 0,H 10) 118.29 0.000022 0.00 118.29 + 28. A(C 1,C 0,H 10) 114.77 -0.000327 0.04 114.81 + 29. A(C 0,C 1,C 2) 116.19 0.000162 -0.04 116.15 + 30. A(C 2,C 1,H 12) 109.52 -0.000338 0.07 109.60 + 31. A(C 0,C 1,H 12) 108.69 0.000162 -0.05 108.64 + 32. A(C 0,C 1,H 11) 108.33 -0.000265 0.15 108.48 + 33. A(C 2,C 1,H 11) 109.66 0.000260 -0.05 109.61 + 34. A(H 11,C 1,H 12) 103.71 0.000001 -0.09 103.62 + 35. A(H 13,C 2,H 14) 105.54 -0.000064 -0.01 105.54 + 36. A(C 1,C 2,C 3) 113.83 0.000090 -0.03 113.80 + 37. A(C 3,C 2,H 13) 108.99 -0.000214 -0.04 108.96 + 38. A(C 1,C 2,H 13) 110.12 0.000314 -0.09 110.04 + 39. A(C 1,C 2,H 14) 109.48 -0.000373 0.09 109.57 + 40. A(C 3,C 2,H 14) 108.53 0.000235 0.08 108.61 + 41. A(C 2,C 3,C 4) 111.68 0.000069 -0.19 111.50 + 42. A(C 4,C 3,C 6) 112.16 0.000414 -0.18 111.98 + 43. A(C 6,C 3,H 15) 106.41 0.000042 -0.03 106.38 + 44. A(C 4,C 3,H 15) 107.22 -0.000386 0.23 107.44 + 45. A(C 2,C 3,H 15) 108.01 -0.000039 0.14 108.15 + 46. A(C 2,C 3,C 6) 111.05 -0.000129 0.04 111.09 + 47. A(C 5,C 4,H 16) 118.49 -0.000529 0.29 118.78 + 48. A(C 3,C 4,H 16) 116.12 0.000324 -0.37 115.75 + 49. A(C 3,C 4,C 5) 125.38 0.000205 0.08 125.47 + 50. A(H 17,C 5,H 18) 117.04 0.000105 -0.13 116.91 + 51. A(C 4,C 5,H 18) 121.20 -0.000172 0.18 121.38 + 52. A(C 4,C 5,H 17) 121.76 0.000068 -0.05 121.71 + 53. A(C 7,C 6,H 19) 109.16 0.000068 0.03 109.19 + 54. A(C 3,C 6,H 19) 107.59 -0.000356 0.03 107.63 + 55. A(C 3,C 6,C 7) 115.08 0.000370 -0.11 114.97 + 56. A(H 19,C 6,H 20) 106.87 -0.000035 0.06 106.93 + 57. A(C 7,C 6,H 20) 109.27 -0.000361 0.09 109.36 + 58. A(C 3,C 6,H 20) 108.55 0.000291 -0.09 108.46 + 59. A(C 8,C 7,H 21) 118.51 0.000038 -0.05 118.47 + 60. A(C 6,C 7,H 21) 116.30 -0.000154 0.03 116.32 + 61. A(C 6,C 7,C 8) 125.19 0.000116 0.02 125.21 + 62. A(H 22,C 8,H 23) 116.96 -0.000062 0.04 117.00 + 63. A(C 7,C 8,H 23) 121.22 -0.000148 0.08 121.30 + 64. A(C 7,C 8,H 22) 121.83 0.000210 -0.12 121.70 + 65. A(H 24,C 9,H 25) 116.63 -0.000085 0.01 116.64 + 66. A(C 0,C 9,H 25) 122.20 -0.000115 0.15 122.35 + 67. A(C 0,C 9,H 24) 121.17 0.000199 -0.16 121.00 + 68. D(H 11,C 1,C 0,H 10) 56.59 -0.000030 -0.89 55.70 + 69. D(H 11,C 1,C 0,C 9) -123.34 0.000022 -1.03 -124.37 + 70. D(C 2,C 1,C 0,C 9) 0.57 0.000271 -1.00 -0.43 + 71. D(C 2,C 1,C 0,H 10) -179.49 0.000219 -0.87 -180.36 + 72. D(H 12,C 1,C 0,C 9) 124.59 0.000073 -0.98 123.62 + 73. D(C 3,C 2,C 1,H 11) -56.85 0.000010 0.20 -56.65 + 74. D(C 3,C 2,C 1,C 0) 179.92 0.000030 0.06 179.99 + 75. D(H 13,C 2,C 1,H 11) -179.59 -0.000014 0.33 -179.26 + 76. D(H 13,C 2,C 1,C 0) 57.19 0.000006 0.20 57.38 + 77. D(H 13,C 2,C 1,H 12) -66.40 -0.000055 0.24 -66.17 + 78. D(C 3,C 2,C 1,H 12) 56.33 -0.000031 0.10 56.43 + 79. D(C 4,C 3,C 2,H 14) 175.74 0.000317 -0.60 175.15 + 80. D(C 4,C 3,C 2,C 1) -62.08 0.000071 -0.45 -62.53 + 81. D(C 6,C 3,C 2,C 1) 171.90 -0.000429 -0.11 171.79 + 82. D(C 4,C 3,C 2,H 13) 61.27 0.000380 -0.61 60.66 + 83. D(C 6,C 3,C 2,H 14) 49.72 -0.000183 -0.26 49.46 + 84. D(C 6,C 3,C 2,H 13) -64.75 -0.000120 -0.27 -65.02 + 85. D(H 16,C 4,C 3,C 6) 67.00 -0.000028 0.94 67.94 + 86. D(H 16,C 4,C 3,C 2) -58.41 -0.000232 1.16 -57.25 + 87. D(C 5,C 4,C 3,H 15) 2.93 -0.000029 0.97 3.91 + 88. D(C 5,C 4,C 3,C 6) -113.53 -0.000071 0.98 -112.55 + 89. D(C 5,C 4,C 3,C 2) 121.06 -0.000275 1.20 122.26 + 90. D(H 18,C 5,C 4,H 16) 179.44 -0.000015 0.01 179.45 + 91. D(H 18,C 5,C 4,C 3) -0.02 0.000025 -0.02 -0.04 + 92. D(H 17,C 5,C 4,H 16) -0.64 -0.000015 0.01 -0.63 + 93. D(H 17,C 5,C 4,C 3) 179.90 0.000025 -0.02 179.89 + 94. D(H 19,C 6,C 3,C 2) -175.41 0.000134 0.20 -175.21 + 95. D(C 7,C 6,C 3,H 15) 179.98 -0.000023 0.39 180.37 + 96. D(C 7,C 6,C 3,C 4) -63.08 -0.000241 0.54 -62.54 + 97. D(H 19,C 6,C 3,C 4) 58.84 -0.000174 0.52 59.36 + 98. D(C 7,C 6,C 3,C 2) 62.68 0.000067 0.21 62.89 + 99. D(H 19,C 6,C 3,H 15) -58.11 0.000043 0.37 -57.74 + 100. D(H 21,C 7,C 6,H 19) -58.47 -0.000073 1.28 -57.19 + 101. D(H 21,C 7,C 6,C 3) 62.59 -0.000231 1.26 63.86 + 102. D(C 8,C 7,C 6,H 20) 4.65 0.000045 1.32 5.97 + 103. D(C 8,C 7,C 6,H 19) 121.20 -0.000161 1.46 122.66 + 104. D(C 8,C 7,C 6,C 3) -117.74 -0.000319 1.45 -116.29 + 105. D(H 23,C 8,C 7,H 21) 179.91 0.000037 -0.12 179.79 + 106. D(H 23,C 8,C 7,C 6) 0.25 0.000127 -0.31 -0.06 + 107. D(H 22,C 8,C 7,H 21) 0.30 0.000040 -0.12 0.18 + 108. D(H 22,C 8,C 7,C 6) -179.36 0.000131 -0.31 -179.67 + 109. D(H 25,C 9,C 0,H 10) 179.82 -0.000028 0.04 179.86 + 110. D(H 25,C 9,C 0,C 1) -0.25 -0.000082 0.17 -0.07 + 111. D(H 24,C 9,C 0,H 10) 0.02 -0.000016 0.03 0.05 + 112. D(H 24,C 9,C 0,C 1) 179.95 -0.000070 0.17 180.12 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.648 %) +Internal coordinates : 0.000 s ( 0.741 %) +B/P matrices and projection : 0.001 s (39.673 %) +Hessian update/contruction : 0.000 s ( 9.262 %) +Making the step : 0.001 s (31.862 %) +Converting the step to Cartesian: 0.000 s ( 3.118 %) +Storing new data : 0.000 s ( 0.864 %) +Checking convergence : 0.000 s ( 1.142 %) +Final printing : 0.000 s (12.689 %) +Total time : 0.003 s + +Time for energy+gradient : 5.794 s +Time for complete geometry iter : 6.435 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.097182 -0.535495 -0.008675 + C 1.714959 -0.899320 0.457493 + C 0.625660 0.141257 0.209993 + C -0.769121 -0.287354 0.708466 + C -1.261164 -1.515769 -0.014401 + C -1.613928 -2.674542 0.568088 + C -1.782950 0.888722 0.614737 + C -2.046305 1.389629 -0.777156 + C -1.753234 2.622727 -1.225731 + C 3.468467 0.601009 -0.624183 + H 3.869838 -1.302077 0.187208 + H 1.760993 -1.141662 1.545698 + H 1.422750 -1.865971 -0.014590 + H 0.564522 0.378237 -0.874866 + H 0.902642 1.096303 0.708374 + H -0.687190 -0.546014 1.788450 + H -1.320433 -1.433695 -1.116388 + H -1.967814 -3.534679 -0.021668 + H -1.562894 -2.806509 1.662469 + H -2.739885 0.545510 1.067123 + H -1.409807 1.725917 1.243092 + H -2.521501 0.674596 -1.473766 + H -1.977091 2.931041 -2.258944 + H -1.281835 3.374335 -0.569728 + H 4.513994 0.766403 -0.927120 + H 2.754147 1.407401 -0.853972 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.852825 -1.011939 -0.016394 + 1 C 6.0000 0 12.011 3.240804 -1.699468 0.864536 + 2 C 6.0000 0 12.011 1.182326 0.266937 0.396829 + 3 C 6.0000 0 12.011 -1.453427 -0.543021 1.338806 + 4 C 6.0000 0 12.011 -2.383254 -2.864389 -0.027213 + 5 C 6.0000 0 12.011 -3.049882 -5.054151 1.073531 + 6 C 6.0000 0 12.011 -3.369287 1.679441 1.161685 + 7 C 6.0000 0 12.011 -3.866957 2.626018 -1.468613 + 8 C 6.0000 0 12.011 -3.313133 4.956236 -2.316295 + 9 C 6.0000 0 12.011 6.554452 1.135742 -1.179535 + 10 H 1.0000 0 1.008 7.312934 -2.460569 0.353772 + 11 H 1.0000 0 1.008 3.327795 -2.157429 2.920945 + 12 H 1.0000 0 1.008 2.688607 -3.526173 -0.027571 + 13 H 1.0000 0 1.008 1.066792 0.714764 -1.653258 + 14 H 1.0000 0 1.008 1.705746 2.071712 1.338634 + 15 H 1.0000 0 1.008 -1.298601 -1.031818 3.379680 + 16 H 1.0000 0 1.008 -2.495256 -2.709292 -2.109668 + 17 H 1.0000 0 1.008 -3.718630 -6.679575 -0.040947 + 18 H 1.0000 0 1.008 -2.953441 -5.303532 3.141611 + 19 H 1.0000 0 1.008 -5.177632 1.030864 2.016570 + 20 H 1.0000 0 1.008 -2.664148 3.261510 2.349103 + 21 H 1.0000 0 1.008 -4.764947 1.274802 -2.785015 + 22 H 1.0000 0 1.008 -3.736161 5.538864 -4.268786 + 23 H 1.0000 0 1.008 -2.422317 6.376569 -1.076629 + 24 H 1.0000 0 1.008 8.530212 1.448291 -1.752003 + 25 H 1.0000 0 1.008 5.204584 2.659603 -1.613772 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503402607564 0.00000000 0.00000000 + C 2 1 0 1.526640119378 116.15454549 0.00000000 + C 3 2 1 1.541945415964 113.80039422 179.98510762 + C 4 3 2 1.507861592215 111.50916011 297.47255586 + C 5 4 3 1.344056703554 125.46822170 122.25748415 + C 4 3 2 1.555567477048 111.09436929 171.78847471 + C 7 4 3 1.502541510046 114.96687380 62.88449357 + C 8 7 4 1.344485190931 125.21306767 243.70962964 + C 1 2 3 1.344746566916 126.89111895 359.56963203 + H 1 2 3 1.105900468966 114.81440990 179.63745082 + H 2 1 3 1.115813389952 108.48356718 236.05781558 + H 2 1 3 1.114747512798 108.63506103 124.04833955 + H 3 2 1 1.112122644694 110.03625348 57.38505250 + H 3 2 1 1.112301667181 109.56805303 301.78012502 + H 4 3 2 1.113545264797 108.15242034 55.39267795 + H 5 4 3 1.106628013465 115.74992901 302.75453859 + H 6 5 4 1.101310169972 121.70907814 179.88536643 + H 6 5 4 1.103489489034 121.38388951 359.96308538 + H 7 4 3 1.112731766297 107.62579477 184.78066120 + H 7 4 3 1.111287790111 108.46109931 300.13674733 + H 8 7 4 1.105598364949 116.32132266 63.85652846 + H 9 8 7 1.101226284310 121.70199866 180.32977207 + H 9 8 7 1.103391142992 121.29958376 359.94247360 + H 10 1 2 1.101023719738 121.00248782 180.11591179 + H 10 1 2 1.101509683440 122.35395105 359.92618871 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.841019197319 0.00000000 0.00000000 + C 2 1 0 2.884931730682 116.15454549 0.00000000 + C 3 2 1 2.913854549628 113.80039422 179.98510762 + C 4 3 2 2.849445457144 111.50916011 297.47255586 + C 5 4 3 2.539899078178 125.46822170 122.25748415 + C 4 3 2 2.939596514456 111.09436929 171.78847471 + C 7 4 3 2.839391958836 114.96687380 62.88449357 + C 8 7 4 2.540708801972 125.21306767 243.70962964 + C 1 2 3 2.541202731003 126.89111895 359.56963203 + H 1 2 3 2.089849017720 114.81440990 179.63745082 + H 2 1 3 2.108581723572 108.48356718 236.05781558 + H 2 1 3 2.106567507657 108.63506103 124.04833955 + H 3 2 1 2.101607225804 110.03625348 57.38505250 + H 3 2 1 2.101945529276 109.56805303 301.78012502 + H 4 3 2 2.104295588192 108.15242034 55.39267795 + H 5 4 3 2.091223877574 115.74992901 302.75453859 + H 6 5 4 2.081174609749 121.70907814 179.88536643 + H 6 5 4 2.085292925936 121.38388951 359.96308538 + H 7 4 3 2.102758298817 107.62579477 184.78066120 + H 7 4 3 2.100029579281 108.46109931 300.13674733 + H 8 7 4 2.089278123865 116.32132266 63.85652846 + H 9 8 7 2.081016088822 121.70199866 180.32977207 + H 9 8 7 2.085107078848 121.29958376 359.94247360 + H 10 1 2 2.080633297255 121.00248782 180.11591179 + H 10 1 2 2.081551635565 122.35395105 359.92618871 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5215 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12811 + la=0 lb=0: 1780 shell pairs + la=1 lb=0: 1990 shell pairs + la=1 lb=1: 576 shell pairs + la=2 lb=0: 532 shell pairs + la=2 lb=1: 293 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.26 + MB left = 4085.74 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.113737829302 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.023e-03 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 111161 +Total number of batches ... 1751 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.7963100706464843 0.00e+00 2.28e-04 1.85e-03 7.93e-03 0.700 0.2 + 2 -389.7964658540415144 -1.56e-04 2.21e-04 1.80e-03 6.27e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.7965896792389344 -1.24e-04 1.77e-04 1.41e-03 4.63e-03 0.700 0.2 + 4 -389.7966784217356349 -8.87e-05 4.43e-04 3.49e-03 3.33e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.7968864703995564 -2.08e-04 1.62e-05 8.87e-05 1.14e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.7968866708296787 -2.00e-07 1.31e-05 7.21e-05 3.46e-05 0.2 + 7 -389.7968867162817901 -4.55e-08 4.48e-06 4.35e-05 5.66e-06 0.2 + 8 -389.7968867159185606 3.63e-10 2.76e-06 2.98e-05 1.17e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79688672243498 Eh -10606.91253 eV + +Components: +Nuclear Repulsion : 499.11373782930224 Eh 13581.57528 eV +Electronic Energy : -888.91062455173721 Eh -24188.48781 eV +One Electron Energy: -1513.55728332504395 Eh -41185.98753 eV +Two Electron Energy: 624.64665877330674 Eh 16997.49972 eV + +Virial components: +Potential Energy : -774.73029387587553 Eh -21081.48306 eV +Kinetic Energy : 384.93340715344056 Eh 10474.57053 eV +Virial Ratio : 2.01263459985185 + +DFT components: +N(Alpha) : 38.000097254957 electrons +N(Beta) : 38.000097254957 electrons +N(Total) : 76.000194509914 electrons +E(X) : -56.960408159843 Eh +E(C) : -2.470282228837 Eh +E(XC) : -59.430690388680 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.6323e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9757e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.7636e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1369e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1704e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3792e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023859701 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.820746423127 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000378023 -0.000076138 -0.000016171 + 2 C : 0.000364717 -0.000158918 0.000106758 + 3 C : 0.000235283 0.000060475 0.000083239 + 4 C : -0.000128234 -0.000051113 0.000221240 + 5 C : -0.000241188 -0.000417792 -0.000050442 + 6 C : -0.000278787 -0.000574570 0.000068574 + 7 C : -0.000280935 0.000246059 0.000204725 + 8 C : -0.000338578 0.000325870 -0.000201216 + 9 C : -0.000192335 0.000462104 -0.000268667 + 10 C : 0.000372095 0.000165273 -0.000147329 + 11 H : 0.000074173 -0.000022776 -0.000004128 + 12 H : 0.000114775 -0.000033293 0.000070728 + 13 H : 0.000114952 -0.000056387 -0.000008849 + 14 H : 0.000068985 -0.000015397 -0.000034308 + 15 H : 0.000080539 0.000036060 0.000076340 + 16 H : -0.000036467 -0.000012659 0.000082789 + 17 H : -0.000067177 -0.000135567 -0.000067199 + 18 H : -0.000042781 -0.000095153 -0.000005755 + 19 H : -0.000062671 -0.000125297 0.000040159 + 20 H : -0.000104169 0.000055131 0.000060523 + 21 H : -0.000069852 0.000083123 0.000064607 + 22 H : -0.000096777 0.000078945 -0.000088696 + 23 H : -0.000018222 0.000064607 -0.000060227 + 24 H : -0.000034173 0.000116408 -0.000051207 + 25 H : 0.000064611 0.000029198 -0.000028880 + 26 H : 0.000124196 0.000051807 -0.000046605 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0015137275 +RMS gradient ... 0.0001713959 +MAX gradient ... 0.0005745698 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000062952 0.000337063 -0.000348153 + 2 C : 0.000344016 0.000360942 0.000293894 + 3 C : 0.000054586 -0.000512414 -0.000140341 + 4 C : -0.000678246 0.000590190 -0.000833221 + 5 C : -0.000122066 -0.000406696 0.000456375 + 6 C : 0.000281746 0.000273670 -0.000057453 + 7 C : 0.000622985 -0.000357510 0.000117087 + 8 C : 0.000203033 0.000198412 0.000039424 + 9 C : -0.000199591 -0.000068607 0.000029324 + 10 C : -0.000349386 -0.000148850 0.000318305 + 11 H : -0.000171079 -0.000059157 0.000000669 + 12 H : -0.000007643 -0.000118345 -0.000052852 + 13 H : -0.000084419 -0.000045681 0.000100575 + 14 H : -0.000115498 0.000110642 0.000055448 + 15 H : 0.000126636 -0.000011550 -0.000044441 + 16 H : -0.000102155 -0.000067552 0.000017518 + 17 H : -0.000019206 0.000180206 0.000027038 + 18 H : 0.000049536 0.000022970 0.000047016 + 19 H : -0.000098114 -0.000131542 -0.000044477 + 20 H : -0.000006879 -0.000052513 0.000084308 + 21 H : -0.000078601 0.000086477 -0.000074948 + 22 H : 0.000148879 0.000020371 0.000031743 + 23 H : -0.000006721 -0.000040133 0.000064490 + 24 H : -0.000012245 -0.000068923 -0.000049380 + 25 H : 0.000032362 -0.000045406 0.000032037 + 26 H : 0.000125120 -0.000046064 -0.000069986 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0003001715 0.0000124947 -0.0000791355 + +Norm of the Cartesian gradient ... 0.0020253349 +RMS gradient ... 0.0002293240 +MAX gradient ... 0.0008332207 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.082 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.054 sec ( 5.0%) +RI-J Coulomb gradient .... 0.224 sec ( 20.7%) +XC gradient .... 0.762 sec ( 70.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.820746423 Eh +Current gradient norm .... 0.002025335 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998354263 +Lowest eigenvalues of augmented Hessian: + -0.000024817 0.004953893 0.012181664 0.012812261 0.013371573 +Length of the computed step .... 0.057442293 +The final length of the internal step .... 0.057442293 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0054277865 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0145507111 RMS(Int)= 0.5936656198 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000012449 +Previously predicted energy change .... -0.000036339 +Actually observed energy change .... -0.000046939 +Ratio of predicted to observed change .... 1.291689103 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000469393 0.0000050000 NO + RMS gradient 0.0001302968 0.0001000000 NO + MAX gradient 0.0006634668 0.0003000000 NO + RMS step 0.0054277865 0.0020000000 NO + MAX step 0.0192983695 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.16 + Max(Dihed) 1.11 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5034 -0.000245 0.0000 1.5034 + 2. B(C 2,C 1) 1.5266 -0.000153 -0.0001 1.5266 + 3. B(C 3,C 2) 1.5419 -0.000079 -0.0005 1.5415 + 4. B(C 4,C 3) 1.5079 -0.000174 -0.0001 1.5077 + 5. B(C 5,C 4) 1.3441 -0.000230 0.0000 1.3441 + 6. B(C 6,C 3) 1.5556 -0.000663 0.0010 1.5566 + 7. B(C 7,C 6) 1.5025 -0.000128 0.0001 1.5026 + 8. B(C 8,C 7) 1.3445 -0.000225 0.0000 1.3445 + 9. B(C 9,C 0) 1.3447 -0.000382 -0.0001 1.3446 + 10. B(H 10,C 0) 1.1059 -0.000079 -0.0001 1.1058 + 11. B(H 11,C 1) 1.1158 -0.000027 0.0000 1.1158 + 12. B(H 12,C 1) 1.1147 0.000020 0.0000 1.1148 + 13. B(H 13,C 2) 1.1121 -0.000025 -0.0000 1.1121 + 14. B(H 14,C 2) 1.1123 0.000002 -0.0001 1.1122 + 15. B(H 15,C 3) 1.1135 0.000025 -0.0002 1.1134 + 16. B(H 16,C 4) 1.1066 -0.000010 -0.0001 1.1065 + 17. B(H 17,C 5) 1.1013 -0.000056 0.0000 1.1013 + 18. B(H 18,C 5) 1.1035 -0.000037 -0.0001 1.1034 + 19. B(H 19,C 6) 1.1127 0.000057 -0.0002 1.1126 + 20. B(H 20,C 6) 1.1113 -0.000004 0.0000 1.1113 + 21. B(H 21,C 7) 1.1056 -0.000099 -0.0001 1.1055 + 22. B(H 22,C 8) 1.1012 -0.000073 0.0000 1.1012 + 23. B(H 23,C 8) 1.1034 -0.000078 -0.0001 1.1033 + 24. B(H 24,C 9) 1.1010 0.000015 0.0000 1.1011 + 25. B(H 25,C 9) 1.1015 -0.000099 -0.0001 1.1015 + 26. A(C 1,C 0,C 9) 126.89 0.000125 -0.04 126.85 + 27. A(C 9,C 0,H 10) 118.29 0.000096 -0.02 118.28 + 28. A(C 1,C 0,H 10) 114.81 -0.000221 0.06 114.88 + 29. A(C 0,C 1,C 2) 116.15 -0.000076 -0.01 116.14 + 30. A(C 2,C 1,H 12) 109.59 -0.000069 0.05 109.65 + 31. A(C 0,C 1,H 12) 108.64 0.000102 -0.04 108.60 + 32. A(C 0,C 1,H 11) 108.48 0.000015 0.04 108.52 + 33. A(C 2,C 1,H 11) 109.61 0.000120 -0.06 109.55 + 34. A(H 11,C 1,H 12) 103.62 -0.000095 0.02 103.64 + 35. A(H 13,C 2,H 14) 105.53 -0.000063 0.02 105.56 + 36. A(C 1,C 2,C 3) 113.80 0.000039 -0.03 113.77 + 37. A(C 3,C 2,H 13) 108.96 -0.000120 0.01 108.96 + 38. A(C 1,C 2,H 13) 110.04 0.000173 -0.10 109.94 + 39. A(C 1,C 2,H 14) 109.57 -0.000180 0.09 109.66 + 40. A(C 3,C 2,H 14) 108.61 0.000144 0.01 108.62 + 41. A(C 2,C 3,C 4) 111.51 -0.000168 -0.03 111.47 + 42. A(C 4,C 3,C 6) 111.99 0.000222 -0.16 111.83 + 43. A(C 6,C 3,H 15) 106.38 -0.000039 0.02 106.40 + 44. A(C 4,C 3,H 15) 107.44 -0.000144 0.16 107.60 + 45. A(C 2,C 3,H 15) 108.15 0.000046 0.07 108.22 + 46. A(C 2,C 3,C 6) 111.09 0.000076 -0.04 111.05 + 47. A(C 5,C 4,H 16) 118.78 0.000056 0.09 118.87 + 48. A(C 3,C 4,H 16) 115.75 -0.000291 -0.07 115.68 + 49. A(C 3,C 4,C 5) 125.47 0.000235 -0.02 125.45 + 50. A(H 17,C 5,H 18) 116.91 -0.000126 -0.02 116.89 + 51. A(C 4,C 5,H 18) 121.38 0.000215 0.02 121.40 + 52. A(C 4,C 5,H 17) 121.71 -0.000090 -0.00 121.71 + 53. A(C 7,C 6,H 19) 109.19 0.000102 -0.01 109.19 + 54. A(C 3,C 6,H 19) 107.63 -0.000171 0.07 107.70 + 55. A(C 3,C 6,C 7) 114.97 0.000012 -0.05 114.92 + 56. A(H 19,C 6,H 20) 106.93 -0.000021 0.03 106.96 + 57. A(C 7,C 6,H 20) 109.36 -0.000129 0.05 109.41 + 58. A(C 3,C 6,H 20) 108.46 0.000205 -0.10 108.36 + 59. A(C 8,C 7,H 21) 118.47 -0.000064 -0.01 118.46 + 60. A(C 6,C 7,H 21) 116.32 -0.000076 0.02 116.35 + 61. A(C 6,C 7,C 8) 125.21 0.000140 -0.02 125.20 + 62. A(H 22,C 8,H 23) 117.00 0.000024 0.01 117.01 + 63. A(C 7,C 8,H 23) 121.30 0.000000 0.03 121.33 + 64. A(C 7,C 8,H 22) 121.70 -0.000024 -0.04 121.66 + 65. A(H 24,C 9,H 25) 116.64 -0.000026 0.01 116.65 + 66. A(C 0,C 9,H 25) 122.35 0.000174 0.02 122.37 + 67. A(C 0,C 9,H 24) 121.00 -0.000149 -0.03 120.97 + 68. D(H 11,C 1,C 0,H 10) 55.70 -0.000024 -0.49 55.20 + 69. D(H 11,C 1,C 0,C 9) -124.37 0.000001 -0.60 -124.97 + 70. D(C 2,C 1,C 0,C 9) -0.43 0.000118 -0.65 -1.08 + 71. D(C 2,C 1,C 0,H 10) 179.64 0.000093 -0.55 179.09 + 72. D(H 12,C 1,C 0,C 9) 123.62 0.000054 -0.62 123.00 + 73. D(C 3,C 2,C 1,H 11) -56.66 0.000048 0.03 -56.62 + 74. D(C 3,C 2,C 1,C 0) 179.99 -0.000014 0.04 180.02 + 75. D(H 13,C 2,C 1,H 11) -179.26 0.000046 0.12 -179.14 + 76. D(H 13,C 2,C 1,C 0) 57.39 -0.000016 0.12 57.51 + 77. D(H 13,C 2,C 1,H 12) -66.17 -0.000039 0.14 -66.03 + 78. D(C 3,C 2,C 1,H 12) 56.43 -0.000037 0.05 56.49 + 79. D(C 4,C 3,C 2,H 14) 175.15 0.000096 -0.14 175.00 + 80. D(C 4,C 3,C 2,C 1) -62.53 -0.000004 -0.04 -62.57 + 81. D(C 6,C 3,C 2,C 1) 171.79 -0.000226 0.22 172.01 + 82. D(C 4,C 3,C 2,H 13) 60.66 0.000158 -0.18 60.48 + 83. D(C 6,C 3,C 2,H 14) 49.46 -0.000126 0.12 49.58 + 84. D(C 6,C 3,C 2,H 13) -65.02 -0.000064 0.08 -64.94 + 85. D(H 16,C 4,C 3,C 6) 67.94 0.000005 0.60 68.54 + 86. D(H 16,C 4,C 3,C 2) -57.25 -0.000136 0.80 -56.45 + 87. D(C 5,C 4,C 3,H 15) 3.91 -0.000058 0.76 4.67 + 88. D(C 5,C 4,C 3,C 6) -112.55 -0.000046 0.73 -111.83 + 89. D(C 5,C 4,C 3,C 2) 122.26 -0.000186 0.93 123.18 + 90. D(H 18,C 5,C 4,H 16) 179.45 0.000012 -0.01 179.44 + 91. D(H 18,C 5,C 4,C 3) -0.04 0.000065 -0.13 -0.17 + 92. D(H 17,C 5,C 4,H 16) -0.63 0.000006 0.00 -0.62 + 93. D(H 17,C 5,C 4,C 3) 179.89 0.000059 -0.12 179.76 + 94. D(H 19,C 6,C 3,C 2) -175.22 -0.000038 0.19 -175.03 + 95. D(C 7,C 6,C 3,H 15) -179.64 0.000023 0.25 -179.38 + 96. D(C 7,C 6,C 3,C 4) -62.53 -0.000055 0.37 -62.17 + 97. D(H 19,C 6,C 3,C 4) 59.36 -0.000043 0.38 59.74 + 98. D(C 7,C 6,C 3,C 2) 62.88 -0.000050 0.18 63.06 + 99. D(H 19,C 6,C 3,H 15) -57.74 0.000034 0.26 -57.47 + 100. D(H 21,C 7,C 6,H 19) -57.19 -0.000039 0.96 -56.23 + 101. D(H 21,C 7,C 6,C 3) 63.86 -0.000176 1.01 64.87 + 102. D(C 8,C 7,C 6,H 20) 5.97 -0.000026 0.99 6.96 + 103. D(C 8,C 7,C 6,H 19) 122.66 -0.000065 1.05 123.72 + 104. D(C 8,C 7,C 6,C 3) -116.29 -0.000202 1.11 -115.18 + 105. D(H 23,C 8,C 7,H 21) 179.79 0.000007 -0.06 179.73 + 106. D(H 23,C 8,C 7,C 6) -0.06 0.000034 -0.16 -0.21 + 107. D(H 22,C 8,C 7,H 21) 0.18 -0.000001 -0.05 0.13 + 108. D(H 22,C 8,C 7,C 6) -179.67 0.000026 -0.15 -179.82 + 109. D(H 25,C 9,C 0,H 10) 179.86 -0.000035 0.05 179.91 + 110. D(H 25,C 9,C 0,C 1) -0.07 -0.000061 0.16 0.09 + 111. D(H 24,C 9,C 0,H 10) 0.05 -0.000004 0.01 0.05 + 112. D(H 24,C 9,C 0,C 1) -179.88 -0.000029 0.11 -179.77 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.874 %) +Internal coordinates : 0.000 s ( 0.874 %) +B/P matrices and projection : 0.002 s (41.250 %) +Hessian update/contruction : 0.000 s (11.835 %) +Making the step : 0.001 s (25.258 %) +Converting the step to Cartesian: 0.000 s ( 6.301 %) +Storing new data : 0.000 s ( 1.218 %) +Checking convergence : 0.000 s ( 1.191 %) +Final printing : 0.000 s (11.173 %) +Total time : 0.004 s + +Time for energy+gradient : 6.286 s +Time for complete geometry iter : 6.915 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.098110 -0.528979 -0.008277 + C 1.716600 -0.896890 0.456942 + C 0.626113 0.143701 0.215203 + C -0.767040 -0.288968 0.713219 + C -1.257971 -1.514072 -0.015748 + C -1.624885 -2.670609 0.562510 + C -1.783814 0.885951 0.620403 + C -2.050353 1.383949 -0.772016 + C -1.740877 2.609931 -1.229039 + C 3.464312 0.606144 -0.629058 + H 3.874429 -1.290809 0.191301 + H 1.762679 -1.143779 1.544127 + H 1.426164 -1.861864 -0.019656 + H 0.564006 0.383161 -0.869034 + H 0.901737 1.097755 0.716096 + H -0.685460 -0.549623 1.792560 + H -1.305032 -1.429391 -1.117997 + H -1.978959 -3.527889 -0.031327 + H -1.585774 -2.803908 1.657163 + H -2.739471 0.542918 1.075200 + H -1.408887 1.723777 1.246920 + H -2.541188 0.672992 -1.461758 + H -1.966139 2.915371 -2.262814 + H -1.254418 3.358128 -0.580270 + H 4.509299 0.774341 -0.932414 + H 2.746818 1.408658 -0.862237 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.854579 -0.999625 -0.015642 + 1 C 6.0000 0 12.011 3.243904 -1.694876 0.863496 + 2 C 6.0000 0 12.011 1.183183 0.271555 0.406675 + 3 C 6.0000 0 12.011 -1.449495 -0.546070 1.347789 + 4 C 6.0000 0 12.011 -2.377221 -2.861181 -0.029760 + 5 C 6.0000 0 12.011 -3.070587 -5.046719 1.062990 + 6 C 6.0000 0 12.011 -3.370920 1.674205 1.172392 + 7 C 6.0000 0 12.011 -3.874605 2.615285 -1.458898 + 8 C 6.0000 0 12.011 -3.289780 4.932055 -2.322548 + 9 C 6.0000 0 12.011 6.546601 1.145445 -1.188747 + 10 H 1.0000 0 1.008 7.321610 -2.439275 0.361506 + 11 H 1.0000 0 1.008 3.330981 -2.161429 2.917977 + 12 H 1.0000 0 1.008 2.695060 -3.518414 -0.037144 + 13 H 1.0000 0 1.008 1.065817 0.724070 -1.642236 + 14 H 1.0000 0 1.008 1.704036 2.074457 1.353225 + 15 H 1.0000 0 1.008 -1.295331 -1.038637 3.387447 + 16 H 1.0000 0 1.008 -2.466153 -2.701157 -2.112708 + 17 H 1.0000 0 1.008 -3.739690 -6.666744 -0.059199 + 18 H 1.0000 0 1.008 -2.996678 -5.298619 3.131584 + 19 H 1.0000 0 1.008 -5.176851 1.025966 2.031834 + 20 H 1.0000 0 1.008 -2.662410 3.257467 2.356338 + 21 H 1.0000 0 1.008 -4.802150 1.271771 -2.762322 + 22 H 1.0000 0 1.008 -3.715465 5.509254 -4.276099 + 23 H 1.0000 0 1.008 -2.370506 6.345942 -1.096551 + 24 H 1.0000 0 1.008 8.521341 1.463293 -1.762008 + 25 H 1.0000 0 1.008 5.190734 2.661978 -1.629392 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503448373403 0.00000000 0.00000000 + C 2 1 0 1.526573837954 116.14160395 0.00000000 + C 3 2 1 1.541459391763 113.77313962 180.02414687 + C 4 3 2 1.507742441774 111.47815311 297.43106332 + C 5 4 3 1.344092617162 125.45330013 123.18111086 + C 4 3 2 1.556560194331 111.05344343 172.00984129 + C 7 4 3 1.502622764791 114.91583163 63.06182455 + C 8 7 4 1.344499002012 125.19535973 244.81559613 + C 1 2 3 1.344609925181 126.84880654 358.91919356 + H 1 2 3 1.105842598256 114.87550070 179.08959276 + H 2 1 3 1.115817299479 108.52350146 236.11345518 + H 2 1 3 1.114753141572 108.59905578 124.08121264 + H 3 2 1 1.112100950733 109.94114131 57.50776392 + H 3 2 1 1.112241700536 109.65593726 301.87817143 + H 4 3 2 1.113360623202 108.22191842 55.56844000 + H 5 4 3 1.106498083228 115.67653463 303.55224964 + H 6 5 4 1.101335683627 121.70663341 179.76113943 + H 6 5 4 1.103432852578 121.40407566 359.82654578 + H 7 4 3 1.112561408260 107.69737333 184.97077946 + H 7 4 3 1.111326800174 108.36460233 300.35211933 + H 8 7 4 1.105496863068 116.34524042 64.86889002 + H 9 8 7 1.101238915384 121.66315275 180.18393225 + H 9 8 7 1.103332617679 121.32938162 359.78517635 + H 10 1 2 1.101051132018 120.97353148 180.22817735 + H 10 1 2 1.101453463969 122.37179978 0.08569202 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.841105682221 0.00000000 0.00000000 + C 2 1 0 2.884806476941 116.14160395 0.00000000 + C 3 2 1 2.912936096992 113.77313962 180.02414687 + C 4 3 2 2.849220295442 111.47815311 297.43106332 + C 5 4 3 2.539966945063 125.45330013 123.18111086 + C 4 3 2 2.941472478249 111.05344343 172.00984129 + C 7 4 3 2.839545508050 114.91583163 63.06182455 + C 8 7 4 2.540734901133 125.19535973 244.81559613 + C 1 2 3 2.540944515545 126.84880654 358.91919356 + H 1 2 3 2.089739657928 114.87550070 179.08959276 + H 2 1 3 2.108589111507 108.52350146 236.11345518 + H 2 1 3 2.106578144500 108.59905578 124.08121264 + H 3 2 1 2.101566230160 109.94114131 57.50776392 + H 3 2 1 2.101832208739 109.65593726 301.87817143 + H 4 3 2 2.103946666145 108.22191842 55.56844000 + H 5 4 3 2.090978345009 115.67653463 303.55224964 + H 6 5 4 2.081222823570 121.70663341 179.76113943 + H 6 5 4 2.085185898544 121.40407566 359.82654578 + H 7 4 3 2.102436368781 107.69737333 184.97077946 + H 7 4 3 2.100103297615 108.36460233 300.35211933 + H 8 7 4 2.089086313107 116.34524042 64.86889002 + H 9 8 7 2.081039958092 121.66315275 180.18393225 + H 9 8 7 2.084996482035 121.32938162 359.78517635 + H 10 1 2 2.080685098958 120.97353148 180.22817735 + H 10 1 2 2.081445396161 122.37179978 0.08569202 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5218 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12821 + la=0 lb=0: 1780 shell pairs + la=1 lb=0: 1991 shell pairs + la=1 lb=1: 576 shell pairs + la=2 lb=0: 534 shell pairs + la=2 lb=1: 293 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.26 + MB left = 4085.74 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.292700353458 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.020e-03 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 111157 +Total number of batches ... 1753 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 13.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.7966124526719227 0.00e+00 1.56e-04 1.42e-03 6.26e-03 0.700 0.2 + 2 -389.7966859289572881 -7.35e-05 1.51e-04 1.38e-03 4.95e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.7967444672827355 -5.85e-05 1.22e-04 1.09e-03 3.65e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -389.7967864415027748 -4.20e-05 3.04e-04 2.68e-03 2.63e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 5 -389.7968848301395042 -9.84e-05 1.99e-05 1.26e-04 5.98e-05 0.2 + 6 -389.7968849516932437 -1.22e-07 3.24e-06 4.33e-05 5.83e-06 0.2 + 7 -389.7968849503975548 1.30e-09 2.09e-06 3.56e-05 1.48e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79688494858129 Eh -10606.91248 eV + +Components: +Nuclear Repulsion : 499.29270035345763 Eh 13586.44510 eV +Electronic Energy : -889.08958530203893 Eh -24193.35758 eV +One Electron Energy: -1513.91640536149748 Eh -41195.75974 eV +Two Electron Energy: 624.82682005945856 Eh 17002.40216 eV + +Virial components: +Potential Energy : -774.73125823557803 Eh -21081.50930 eV +Kinetic Energy : 384.93437328699673 Eh 10474.59682 eV +Virial Ratio : 2.01263205366687 + +DFT components: +N(Alpha) : 38.000101789833 electrons +N(Beta) : 38.000101789833 electrons +N(Total) : 76.000203579666 electrons +E(X) : -56.960660374840 Eh +E(C) : -2.470319171888 Eh +E(XC) : -59.430979546728 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.2957e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5604e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0892e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6279e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4815e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3921e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023878476 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.820763424186 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000378353 -0.000075773 -0.000016138 + 2 C : 0.000364676 -0.000160037 0.000106841 + 3 C : 0.000235792 0.000059449 0.000085471 + 4 C : -0.000127541 -0.000052144 0.000222972 + 5 C : -0.000239914 -0.000418626 -0.000051001 + 6 C : -0.000279198 -0.000575236 0.000067131 + 7 C : -0.000281193 0.000246478 0.000206039 + 8 C : -0.000340246 0.000326313 -0.000200631 + 9 C : -0.000192678 0.000464357 -0.000271848 + 10 C : 0.000372079 0.000165544 -0.000148505 + 11 H : 0.000074177 -0.000022572 -0.000004042 + 12 H : 0.000114523 -0.000033716 0.000070603 + 13 H : 0.000115107 -0.000056654 -0.000008778 + 14 H : 0.000069040 -0.000015578 -0.000033363 + 15 H : 0.000080620 0.000035967 0.000077364 + 16 H : -0.000036084 -0.000012899 0.000083312 + 17 H : -0.000066847 -0.000135816 -0.000067541 + 18 H : -0.000042871 -0.000095172 -0.000006026 + 19 H : -0.000062417 -0.000125098 0.000039618 + 20 H : -0.000104348 0.000055480 0.000060979 + 21 H : -0.000070072 0.000083167 0.000064988 + 22 H : -0.000097171 0.000078906 -0.000088231 + 23 H : -0.000018356 0.000064832 -0.000060970 + 24 H : -0.000034702 0.000117819 -0.000052205 + 25 H : 0.000064582 0.000029269 -0.000029032 + 26 H : 0.000124687 0.000051737 -0.000047008 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0015171002 +RMS gradient ... 0.0001717778 +MAX gradient ... 0.0005752357 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000197702 0.000389301 -0.000307205 + 2 C : 0.000161675 0.000250298 -0.000107229 + 3 C : 0.000009608 -0.000357350 0.000082711 + 4 C : -0.000190434 0.000257079 -0.000311080 + 5 C : -0.000168088 -0.000223220 0.000051744 + 6 C : 0.000262906 0.000328441 0.000127724 + 7 C : 0.000365248 -0.000327983 0.000020650 + 8 C : 0.000102993 0.000070664 -0.000098504 + 9 C : -0.000091392 -0.000052832 0.000118471 + 10 C : -0.000536186 -0.000281766 0.000307461 + 11 H : -0.000127101 0.000021849 0.000005884 + 12 H : -0.000097219 -0.000053603 -0.000019673 + 13 H : 0.000017761 -0.000056199 0.000089186 + 14 H : 0.000011478 0.000003365 0.000027410 + 15 H : -0.000031958 0.000026735 -0.000063632 + 16 H : -0.000062540 0.000025368 -0.000025000 + 17 H : 0.000048381 0.000258593 0.000086240 + 18 H : 0.000040085 0.000019424 0.000047774 + 19 H : -0.000106485 -0.000165087 -0.000071486 + 20 H : -0.000047513 0.000038665 0.000017682 + 21 H : -0.000016038 0.000025678 -0.000001578 + 22 H : 0.000109680 0.000100328 0.000046723 + 23 H : 0.000002459 -0.000092758 0.000052800 + 24 H : -0.000052510 -0.000066887 -0.000067790 + 25 H : 0.000049737 -0.000090742 0.000027571 + 26 H : 0.000147748 -0.000047361 -0.000036850 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002788262 0.0000221825 -0.0000776347 + +Norm of the Cartesian gradient ... 0.0014188379 +RMS gradient ... 0.0001606518 +MAX gradient ... 0.0005361855 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.198 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.051 sec ( 4.3%) +RI-J Coulomb gradient .... 0.235 sec ( 19.6%) +XC gradient .... 0.858 sec ( 71.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.820763424 Eh +Current gradient norm .... 0.001418838 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999022072 +Lowest eigenvalues of augmented Hessian: + -0.000012200 0.003548421 0.012160206 0.012263577 0.013358408 +Length of the computed step .... 0.044257517 +The final length of the internal step .... 0.044257517 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0041819422 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0113400124 RMS(Int)= 0.0041816851 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006112 +Previously predicted energy change .... -0.000012449 +Actually observed energy change .... -0.000017001 +Ratio of predicted to observed change .... 1.365604629 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000170011 0.0000050000 NO + RMS gradient 0.0001195410 0.0001000000 NO + MAX gradient 0.0005822166 0.0003000000 NO + RMS step 0.0041819422 0.0020000000 NO + MAX step 0.0151443832 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.09 + Max(Dihed) 0.87 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5034 -0.000247 0.0003 1.5037 + 2. B(C 2,C 1) 1.5266 -0.000232 0.0003 1.5268 + 3. B(C 3,C 2) 1.5415 -0.000233 0.0000 1.5415 + 4. B(C 4,C 3) 1.5077 -0.000309 0.0002 1.5080 + 5. B(C 5,C 4) 1.3441 -0.000169 0.0001 1.3442 + 6. B(C 6,C 3) 1.5566 -0.000478 0.0011 1.5577 + 7. B(C 7,C 6) 1.5026 -0.000085 0.0001 1.5027 + 8. B(C 8,C 7) 1.3445 -0.000261 0.0002 1.3447 + 9. B(C 9,C 0) 1.3446 -0.000582 0.0003 1.3449 + 10. B(H 10,C 0) 1.1058 -0.000104 0.0001 1.1059 + 11. B(H 11,C 1) 1.1158 -0.000012 0.0000 1.1158 + 12. B(H 12,C 1) 1.1148 0.000007 -0.0000 1.1147 + 13. B(H 13,C 2) 1.1121 -0.000027 0.0000 1.1121 + 14. B(H 14,C 2) 1.1122 -0.000014 -0.0000 1.1122 + 15. B(H 15,C 3) 1.1134 -0.000035 -0.0001 1.1133 + 16. B(H 16,C 4) 1.1065 -0.000066 0.0000 1.1065 + 17. B(H 17,C 5) 1.1013 -0.000051 0.0000 1.1014 + 18. B(H 18,C 5) 1.1034 -0.000059 0.0000 1.1035 + 19. B(H 19,C 6) 1.1126 0.000037 -0.0002 1.1124 + 20. B(H 20,C 6) 1.1113 0.000013 -0.0000 1.1113 + 21. B(H 21,C 7) 1.1055 -0.000144 0.0001 1.1056 + 22. B(H 22,C 8) 1.1012 -0.000079 0.0001 1.1013 + 23. B(H 23,C 8) 1.1033 -0.000106 0.0001 1.1034 + 24. B(H 24,C 9) 1.1011 0.000026 -0.0000 1.1010 + 25. B(H 25,C 9) 1.1015 -0.000122 0.0001 1.1016 + 26. A(C 1,C 0,C 9) 126.85 -0.000002 -0.02 126.82 + 27. A(C 9,C 0,H 10) 118.28 0.000081 -0.02 118.25 + 28. A(C 1,C 0,H 10) 114.88 -0.000078 0.05 114.92 + 29. A(C 0,C 1,C 2) 116.14 -0.000113 0.00 116.14 + 30. A(C 2,C 1,H 12) 109.65 0.000084 0.01 109.66 + 31. A(C 0,C 1,H 12) 108.60 0.000020 -0.02 108.57 + 32. A(C 0,C 1,H 11) 108.52 0.000114 -0.01 108.51 + 33. A(C 2,C 1,H 11) 109.55 -0.000021 -0.02 109.53 + 34. A(H 11,C 1,H 12) 103.64 -0.000082 0.05 103.69 + 35. A(H 13,C 2,H 14) 105.56 -0.000033 0.03 105.59 + 36. A(C 1,C 2,C 3) 113.77 0.000037 -0.03 113.74 + 37. A(C 3,C 2,H 13) 108.96 -0.000010 0.01 108.97 + 38. A(C 1,C 2,H 13) 109.94 -0.000005 -0.05 109.89 + 39. A(C 1,C 2,H 14) 109.66 0.000009 0.04 109.69 + 40. A(C 3,C 2,H 14) 108.62 -0.000004 0.00 108.62 + 41. A(C 2,C 3,C 4) 111.48 -0.000170 0.04 111.51 + 42. A(C 4,C 3,C 6) 111.83 0.000053 -0.09 111.73 + 43. A(C 6,C 3,H 15) 106.40 -0.000027 0.01 106.42 + 44. A(C 4,C 3,H 15) 107.60 0.000012 0.08 107.67 + 45. A(C 2,C 3,H 15) 108.22 0.000054 0.02 108.24 + 46. A(C 2,C 3,C 6) 111.05 0.000084 -0.04 111.01 + 47. A(C 5,C 4,H 16) 118.87 0.000221 -0.00 118.87 + 48. A(C 3,C 4,H 16) 115.68 -0.000334 0.04 115.71 + 49. A(C 3,C 4,C 5) 125.45 0.000113 -0.03 125.42 + 50. A(H 17,C 5,H 18) 116.89 -0.000154 0.03 116.92 + 51. A(C 4,C 5,H 18) 121.40 0.000265 -0.05 121.36 + 52. A(C 4,C 5,H 17) 121.71 -0.000111 0.02 121.73 + 53. A(C 7,C 6,H 19) 109.19 0.000032 -0.00 109.18 + 54. A(C 3,C 6,H 19) 107.70 0.000020 0.04 107.73 + 55. A(C 3,C 6,C 7) 114.92 -0.000111 -0.01 114.90 + 56. A(H 19,C 6,H 20) 106.96 -0.000026 0.03 106.99 + 57. A(C 7,C 6,H 20) 109.41 0.000005 0.03 109.44 + 58. A(C 3,C 6,H 20) 108.36 0.000084 -0.07 108.29 + 59. A(C 8,C 7,H 21) 118.46 -0.000078 0.01 118.47 + 60. A(C 6,C 7,H 21) 116.35 0.000001 0.01 116.36 + 61. A(C 6,C 7,C 8) 125.20 0.000077 -0.02 125.17 + 62. A(H 22,C 8,H 23) 117.01 0.000046 -0.01 117.00 + 63. A(C 7,C 8,H 23) 121.33 0.000054 0.00 121.33 + 64. A(C 7,C 8,H 22) 121.66 -0.000100 0.00 121.67 + 65. A(H 24,C 9,H 25) 116.65 0.000003 0.01 116.66 + 66. A(C 0,C 9,H 25) 122.37 0.000207 -0.04 122.34 + 67. A(C 0,C 9,H 24) 120.97 -0.000210 0.03 121.00 + 68. D(H 11,C 1,C 0,H 10) 55.20 0.000009 -0.26 54.94 + 69. D(H 11,C 1,C 0,C 9) -124.97 0.000009 -0.32 -125.29 + 70. D(C 2,C 1,C 0,C 9) -1.08 -0.000009 -0.35 -1.43 + 71. D(C 2,C 1,C 0,H 10) 179.09 -0.000009 -0.29 178.80 + 72. D(H 12,C 1,C 0,C 9) 123.00 0.000037 -0.36 122.64 + 73. D(C 3,C 2,C 1,H 11) -56.62 0.000041 0.00 -56.62 + 74. D(C 3,C 2,C 1,C 0) -179.98 -0.000011 0.03 -179.95 + 75. D(H 13,C 2,C 1,H 11) -179.14 0.000031 0.05 -179.09 + 76. D(H 13,C 2,C 1,C 0) 57.51 -0.000020 0.08 57.59 + 77. D(H 13,C 2,C 1,H 12) -66.03 -0.000032 0.10 -65.93 + 78. D(C 3,C 2,C 1,H 12) 56.49 -0.000022 0.05 56.54 + 79. D(C 4,C 3,C 2,H 14) 175.00 -0.000053 0.12 175.12 + 80. D(C 4,C 3,C 2,C 1) -62.57 -0.000019 0.15 -62.42 + 81. D(C 6,C 3,C 2,C 1) 172.01 -0.000024 0.28 172.29 + 82. D(C 4,C 3,C 2,H 13) 60.48 -0.000007 0.07 60.56 + 83. D(C 6,C 3,C 2,H 14) 49.58 -0.000058 0.25 49.83 + 84. D(C 6,C 3,C 2,H 13) -64.94 -0.000012 0.20 -64.74 + 85. D(H 16,C 4,C 3,C 6) 68.54 -0.000023 0.47 69.01 + 86. D(H 16,C 4,C 3,C 2) -56.45 -0.000044 0.57 -55.88 + 87. D(C 5,C 4,C 3,H 15) 4.67 -0.000055 0.63 5.30 + 88. D(C 5,C 4,C 3,C 6) -111.83 -0.000059 0.62 -111.21 + 89. D(C 5,C 4,C 3,C 2) 123.18 -0.000079 0.72 123.90 + 90. D(H 18,C 5,C 4,H 16) 179.44 0.000014 -0.01 179.43 + 91. D(H 18,C 5,C 4,C 3) -0.17 0.000053 -0.17 -0.34 + 92. D(H 17,C 5,C 4,H 16) -0.62 0.000006 0.01 -0.61 + 93. D(H 17,C 5,C 4,C 3) 179.76 0.000045 -0.14 179.62 + 94. D(H 19,C 6,C 3,C 2) -175.03 -0.000098 0.24 -174.78 + 95. D(C 7,C 6,C 3,H 15) -179.38 0.000012 0.24 -179.15 + 96. D(C 7,C 6,C 3,C 4) -62.16 0.000039 0.29 -61.88 + 97. D(H 19,C 6,C 3,C 4) 59.74 0.000022 0.30 60.05 + 98. D(C 7,C 6,C 3,C 2) 63.06 -0.000081 0.23 63.29 + 99. D(H 19,C 6,C 3,H 15) -57.47 -0.000005 0.25 -57.22 + 100. D(H 21,C 7,C 6,H 19) -56.23 -0.000048 0.77 -55.46 + 101. D(H 21,C 7,C 6,C 3) 64.87 -0.000074 0.80 65.67 + 102. D(C 8,C 7,C 6,H 20) 6.96 -0.000044 0.79 7.75 + 103. D(C 8,C 7,C 6,H 19) 123.72 -0.000055 0.83 124.55 + 104. D(C 8,C 7,C 6,C 3) -115.18 -0.000080 0.87 -114.32 + 105. D(H 23,C 8,C 7,H 21) 179.73 -0.000010 -0.01 179.72 + 106. D(H 23,C 8,C 7,C 6) -0.21 -0.000003 -0.08 -0.29 + 107. D(H 22,C 8,C 7,H 21) 0.13 -0.000017 0.00 0.13 + 108. D(H 22,C 8,C 7,C 6) -179.82 -0.000010 -0.06 -179.88 + 109. D(H 25,C 9,C 0,H 10) 179.91 -0.000020 0.04 179.95 + 110. D(H 25,C 9,C 0,C 1) 0.09 -0.000019 0.11 0.19 + 111. D(H 24,C 9,C 0,H 10) 0.05 0.000002 -0.01 0.05 + 112. D(H 24,C 9,C 0,C 1) -179.77 0.000002 0.06 -179.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.653 %) +Internal coordinates : 0.000 s ( 0.653 %) +B/P matrices and projection : 0.001 s (37.058 %) +Hessian update/contruction : 0.000 s (12.371 %) +Making the step : 0.001 s (29.364 %) +Converting the step to Cartesian: 0.000 s ( 6.743 %) +Storing new data : 0.000 s ( 1.332 %) +Checking convergence : 0.000 s ( 1.006 %) +Final printing : 0.000 s (10.821 %) +Total time : 0.004 s + +Time for energy+gradient : 6.000 s +Time for complete geometry iter : 6.586 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.099503 -0.524960 -0.009379 + C 1.717970 -0.895914 0.454299 + C 0.627006 0.146070 0.219148 + C -0.765457 -0.290186 0.716077 + C -1.255702 -1.513746 -0.016448 + C -1.633954 -2.667597 0.560194 + C -1.784600 0.884231 0.623855 + C -2.054898 1.379603 -0.768895 + C -1.732787 2.599783 -1.233145 + C 3.463603 0.611525 -0.629535 + H 3.877660 -1.285209 0.189520 + H 1.764639 -1.148628 1.540121 + H 1.427867 -1.858031 -0.028190 + H 0.564127 0.390314 -0.863982 + H 0.902420 1.097714 0.724653 + H -0.684057 -0.552172 1.795036 + H -1.294461 -1.429769 -1.119086 + H -1.989074 -3.523438 -0.035173 + H -1.602903 -2.799428 1.655326 + H -2.738805 0.541504 1.081543 + H -1.407794 1.722889 1.248125 + H -2.558873 0.671712 -1.452457 + H -1.960520 2.903723 -2.266913 + H -1.233145 3.344711 -0.590510 + H 4.508114 0.782471 -0.932889 + H 2.744122 1.412826 -0.861292 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.857212 -0.992031 -0.017723 + 1 C 6.0000 0 12.011 3.246493 -1.693033 0.858502 + 2 C 6.0000 0 12.011 1.184870 0.276032 0.414130 + 3 C 6.0000 0 12.011 -1.446503 -0.548373 1.353190 + 4 C 6.0000 0 12.011 -2.372932 -2.860565 -0.031081 + 5 C 6.0000 0 12.011 -3.087725 -5.041027 1.058613 + 6 C 6.0000 0 12.011 -3.372406 1.670955 1.178914 + 7 C 6.0000 0 12.011 -3.883195 2.607072 -1.453002 + 8 C 6.0000 0 12.011 -3.274494 4.912879 -2.330306 + 9 C 6.0000 0 12.011 6.545262 1.155615 -1.189649 + 10 H 1.0000 0 1.008 7.327716 -2.428694 0.358140 + 11 H 1.0000 0 1.008 3.334684 -2.170593 2.910406 + 12 H 1.0000 0 1.008 2.698278 -3.511169 -0.053272 + 13 H 1.0000 0 1.008 1.066046 0.737586 -1.632689 + 14 H 1.0000 0 1.008 1.705327 2.074378 1.369395 + 15 H 1.0000 0 1.008 -1.292679 -1.043454 3.392126 + 16 H 1.0000 0 1.008 -2.446178 -2.701873 -2.114766 + 17 H 1.0000 0 1.008 -3.758805 -6.658332 -0.066468 + 18 H 1.0000 0 1.008 -3.029048 -5.290152 3.128112 + 19 H 1.0000 0 1.008 -5.175592 1.023295 2.043820 + 20 H 1.0000 0 1.008 -2.660345 3.255789 2.358614 + 21 H 1.0000 0 1.008 -4.835569 1.269353 -2.744747 + 22 H 1.0000 0 1.008 -3.704845 5.487240 -4.283845 + 23 H 1.0000 0 1.008 -2.330307 6.320588 -1.115901 + 24 H 1.0000 0 1.008 8.519101 1.478656 -1.762905 + 25 H 1.0000 0 1.008 5.185639 2.669854 -1.627606 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503741639322 0.00000000 0.00000000 + C 2 1 0 1.526836207796 116.14318302 0.00000000 + C 3 2 1 1.541496211031 113.74444539 180.05411236 + C 4 3 2 1.507988843609 111.51237611 297.58038087 + C 5 4 3 1.344232619024 125.42022604 123.90106249 + C 4 3 2 1.557695674087 111.01118911 172.28817738 + C 7 4 3 1.502733164610 114.90345643 63.29053970 + C 8 7 4 1.344664579267 125.17154862 245.68346719 + C 1 2 3 1.344901903865 126.82467493 358.56792965 + H 1 2 3 1.105924008959 114.92336048 178.79860081 + H 2 1 3 1.115818182292 108.51210844 236.14549498 + H 2 1 3 1.114730389599 108.57500000 124.07503058 + H 3 2 1 1.112105857705 109.89393240 57.58584025 + H 3 2 1 1.112211067171 109.69350103 301.92259260 + H 4 3 2 1.113289891136 108.23880921 55.84205544 + H 5 4 3 1.106510723382 115.71354888 304.12013687 + H 6 5 4 1.101379309653 121.72540258 179.61503250 + H 6 5 4 1.103475259681 121.35652345 359.65740938 + H 7 4 3 1.112406505749 107.73237314 185.21555001 + H 7 4 3 1.111325180633 108.29264708 300.60918976 + H 8 7 4 1.105602409221 116.35599381 65.67058750 + H 9 8 7 1.101325592525 121.66607737 180.11942814 + H 9 8 7 1.103421904645 121.33235733 359.70670601 + H 10 1 2 1.101021766984 121.00270741 180.28467773 + H 10 1 2 1.101566093608 122.33597727 0.19190527 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.841659874492 0.00000000 0.00000000 + C 2 1 0 2.885302284090 116.14318302 0.00000000 + C 3 2 1 2.913005675325 113.74444539 180.05411236 + C 4 3 2 2.849685927429 111.51237611 297.58038087 + C 5 4 3 2.540231510239 125.42022604 123.90106249 + C 4 3 2 2.943618224018 111.01118911 172.28817738 + C 7 4 3 2.839754133474 114.90345643 63.29053970 + C 8 7 4 2.541047796798 125.17154862 245.68346719 + C 1 2 3 2.541496275294 126.82467493 358.56792965 + H 1 2 3 2.089893501860 114.92336048 178.79860081 + H 2 1 3 2.108590779781 108.51210844 236.14549498 + H 2 1 3 2.106535149502 108.57500000 124.07503058 + H 3 2 1 2.101575502992 109.89393240 57.58584025 + H 3 2 1 2.101774320070 109.69350103 301.92259260 + H 4 3 2 2.103813001909 108.23880921 55.84205544 + H 5 4 3 2.091002231438 115.71354888 304.12013687 + H 6 5 4 2.081305264811 121.72540258 179.61503250 + H 6 5 4 2.085266036355 121.35652345 359.65740938 + H 7 4 3 2.102143645459 107.73237314 185.21555001 + H 7 4 3 2.100100237128 108.29264708 300.60918976 + H 8 7 4 2.089285766431 116.35599381 65.67058750 + H 9 8 7 2.081203754150 121.66607737 180.11942814 + H 9 8 7 2.085165209949 121.33235733 359.70670601 + H 10 1 2 2.080629607086 121.00270741 180.28467773 + H 10 1 2 2.081658235332 122.33597727 0.19190527 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5218 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12825 + la=0 lb=0: 1780 shell pairs + la=1 lb=0: 1991 shell pairs + la=1 lb=1: 576 shell pairs + la=2 lb=0: 534 shell pairs + la=2 lb=1: 293 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.26 + MB left = 4085.74 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.323071751332 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.020e-03 +Time for diagonalization ... 0.007 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.013 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 111156 +Total number of batches ... 1753 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 13.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.7967140671321999 0.00e+00 1.22e-04 1.08e-03 5.00e-03 0.700 0.2 + 2 -389.7967604761528833 -4.64e-05 1.19e-04 1.07e-03 3.96e-03 0.700 0.2 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -389.7967974486239768 -3.70e-05 3.18e-04 2.85e-03 2.92e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 4 -389.7968857242289573 -8.83e-05 4.04e-05 2.28e-04 1.18e-04 0.2 + 5 -389.7968860469761125 -3.23e-07 2.80e-05 2.58e-04 8.89e-05 0.2 + 6 -389.7968859464039610 1.01e-07 2.01e-05 1.97e-04 1.34e-04 0.1 + 7 -389.7968861609215878 -2.15e-07 1.01e-05 1.13e-04 1.89e-05 0.1 + 8 -389.7968861474134314 1.35e-08 6.41e-06 6.62e-05 1.49e-05 0.1 + 9 -389.7968861769477940 -2.95e-08 1.19e-06 1.27e-05 1.76e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79688617331516 Eh -10606.91252 eV + +Components: +Nuclear Repulsion : 499.32307175133229 Eh 13587.27155 eV +Electronic Energy : -889.11995792464745 Eh -24194.18406 eV +One Electron Energy: -1513.97958461695407 Eh -41197.47894 eV +Two Electron Energy: 624.85962669230662 Eh 17003.29487 eV + +Virial components: +Potential Energy : -774.72647409376873 Eh -21081.37912 eV +Kinetic Energy : 384.92958792045351 Eh 10474.46660 eV +Virial Ratio : 2.01264464568483 + +DFT components: +N(Alpha) : 38.000106794664 electrons +N(Beta) : 38.000106794664 electrons +N(Total) : 76.000213589329 electrons +E(X) : -56.959521079958 Eh +E(C) : -2.470230888437 Eh +E(XC) : -59.429751968395 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.9534e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2743e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1910e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9224e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7636e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.3027e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023885196 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.820771368823 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000378294 -0.000075729 -0.000016414 + 2 C : 0.000364377 -0.000161052 0.000106084 + 3 C : 0.000236287 0.000058968 0.000087303 + 4 C : -0.000126782 -0.000052843 0.000224194 + 5 C : -0.000238807 -0.000419599 -0.000051142 + 6 C : -0.000279433 -0.000575311 0.000066580 + 7 C : -0.000281174 0.000246981 0.000206912 + 8 C : -0.000341601 0.000326706 -0.000200245 + 9 C : -0.000192760 0.000465509 -0.000274310 + 10 C : 0.000372050 0.000166035 -0.000148592 + 11 H : 0.000074143 -0.000022500 -0.000004082 + 12 H : 0.000114355 -0.000034174 0.000070271 + 13 H : 0.000115107 -0.000056849 -0.000009042 + 14 H : 0.000069006 -0.000015499 -0.000032690 + 15 H : 0.000080579 0.000035894 0.000078152 + 16 H : -0.000035775 -0.000013077 0.000083641 + 17 H : -0.000066569 -0.000136170 -0.000067837 + 18 H : -0.000042926 -0.000095091 -0.000006122 + 19 H : -0.000062236 -0.000124913 0.000039334 + 20 H : -0.000104440 0.000055812 0.000061299 + 21 H : -0.000070201 0.000083195 0.000065163 + 22 H : -0.000097448 0.000078798 -0.000087847 + 23 H : -0.000018426 0.000064873 -0.000061497 + 24 H : -0.000035157 0.000118868 -0.000053071 + 25 H : 0.000064552 0.000029382 -0.000029030 + 26 H : 0.000124983 0.000051788 -0.000047010 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0015191434 +RMS gradient ... 0.0001720091 +MAX gradient ... 0.0005753115 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000165570 0.000137384 -0.000090273 + 2 C : -0.000015650 0.000042378 -0.000246049 + 3 C : 0.000013477 -0.000095801 0.000157709 + 4 C : 0.000085636 -0.000030347 0.000133350 + 5 C : -0.000135120 -0.000083736 -0.000179615 + 6 C : 0.000149728 0.000197125 0.000152921 + 7 C : 0.000075981 -0.000164188 -0.000031578 + 8 C : 0.000018407 -0.000045894 -0.000082426 + 9 C : -0.000008901 0.000021557 0.000097988 + 10 C : -0.000329650 -0.000119922 0.000095171 + 11 H : -0.000030637 0.000036445 0.000009132 + 12 H : -0.000087505 0.000008663 0.000014855 + 13 H : 0.000055661 -0.000030876 0.000042130 + 14 H : 0.000072751 -0.000039831 -0.000006497 + 15 H : -0.000092472 0.000043170 -0.000053043 + 16 H : -0.000001456 0.000064494 -0.000026132 + 17 H : 0.000043223 0.000169562 0.000061067 + 18 H : 0.000010050 -0.000001487 0.000022570 + 19 H : -0.000060564 -0.000109763 -0.000040224 + 20 H : -0.000057030 0.000097254 -0.000026458 + 21 H : 0.000012197 -0.000007905 0.000023500 + 22 H : 0.000037859 0.000074410 0.000000814 + 23 H : -0.000008461 -0.000070511 0.000005458 + 24 H : -0.000027643 -0.000019442 -0.000037537 + 25 H : 0.000032412 -0.000070765 0.000012058 + 26 H : 0.000082136 -0.000001976 -0.000008893 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002505967 0.0000300263 -0.0000713377 + +Norm of the Cartesian gradient ... 0.0007999500 +RMS gradient ... 0.0000905765 +MAX gradient ... 0.0003296496 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.105 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.050 sec ( 4.5%) +RI-J Coulomb gradient .... 0.235 sec ( 21.3%) +XC gradient .... 0.777 sec ( 70.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.820771369 Eh +Current gradient norm .... 0.000799950 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999744796 +Lowest eigenvalues of augmented Hessian: + -0.000003986 0.003030890 0.011398774 0.012279460 0.013365714 +Length of the computed step .... 0.022596524 +The final length of the internal step .... 0.022596524 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0021351708 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0062194303 RMS(Int)= 0.0021351898 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001994 +Previously predicted energy change .... -0.000006112 +Actually observed energy change .... -0.000007945 +Ratio of predicted to observed change .... 1.299820552 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000079446 0.0000050000 NO + RMS gradient 0.0000672504 0.0001000000 YES + MAX gradient 0.0002645419 0.0003000000 YES + RMS step 0.0021351708 0.0020000000 NO + MAX step 0.0073202746 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.05 + Max(Dihed) 0.42 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5037 -0.000083 0.0002 1.5039 + 2. B(C 2,C 1) 1.5268 -0.000121 0.0002 1.5271 + 3. B(C 3,C 2) 1.5415 -0.000122 0.0001 1.5416 + 4. B(C 4,C 3) 1.5080 -0.000140 0.0002 1.5082 + 5. B(C 5,C 4) 1.3442 -0.000046 0.0001 1.3443 + 6. B(C 6,C 3) 1.5577 -0.000110 0.0005 1.5582 + 7. B(C 7,C 6) 1.5027 -0.000010 0.0000 1.5028 + 8. B(C 8,C 7) 1.3447 -0.000096 0.0001 1.3448 + 9. B(C 9,C 0) 1.3449 -0.000265 0.0002 1.3451 + 10. B(H 10,C 0) 1.1059 -0.000045 0.0001 1.1060 + 11. B(H 11,C 1) 1.1158 0.000008 -0.0000 1.1158 + 12. B(H 12,C 1) 1.1147 -0.000006 -0.0000 1.1147 + 13. B(H 13,C 2) 1.1121 -0.000007 -0.0000 1.1121 + 14. B(H 14,C 2) 1.1122 -0.000010 -0.0000 1.1122 + 15. B(H 15,C 3) 1.1133 -0.000041 0.0000 1.1133 + 16. B(H 16,C 4) 1.1065 -0.000047 0.0001 1.1066 + 17. B(H 17,C 5) 1.1014 -0.000012 0.0000 1.1014 + 18. B(H 18,C 5) 1.1035 -0.000032 0.0001 1.1035 + 19. B(H 19,C 6) 1.1124 0.000009 -0.0001 1.1123 + 20. B(H 20,C 6) 1.1113 0.000011 -0.0000 1.1113 + 21. B(H 21,C 7) 1.1056 -0.000067 0.0001 1.1057 + 22. B(H 22,C 8) 1.1013 -0.000025 0.0000 1.1014 + 23. B(H 23,C 8) 1.1034 -0.000045 0.0001 1.1035 + 24. B(H 24,C 9) 1.1010 0.000016 -0.0000 1.1010 + 25. B(H 25,C 9) 1.1016 -0.000052 0.0001 1.1017 + 26. A(C 1,C 0,C 9) 126.82 -0.000056 -0.00 126.82 + 27. A(C 9,C 0,H 10) 118.25 0.000031 -0.01 118.24 + 28. A(C 1,C 0,H 10) 114.92 0.000026 0.01 114.94 + 29. A(C 0,C 1,C 2) 116.14 -0.000064 0.01 116.15 + 30. A(C 2,C 1,H 12) 109.66 0.000111 -0.02 109.63 + 31. A(C 0,C 1,H 12) 108.58 -0.000030 -0.01 108.57 + 32. A(C 0,C 1,H 11) 108.51 0.000098 -0.02 108.49 + 33. A(C 2,C 1,H 11) 109.53 -0.000079 0.02 109.55 + 34. A(H 11,C 1,H 12) 103.69 -0.000032 0.03 103.72 + 35. A(H 13,C 2,H 14) 105.59 -0.000013 0.02 105.61 + 36. A(C 1,C 2,C 3) 113.74 0.000032 -0.02 113.72 + 37. A(C 3,C 2,H 13) 108.97 0.000047 -0.00 108.97 + 38. A(C 1,C 2,H 13) 109.89 -0.000095 0.01 109.90 + 39. A(C 1,C 2,H 14) 109.69 0.000094 -0.02 109.68 + 40. A(C 3,C 2,H 14) 108.62 -0.000068 0.01 108.63 + 41. A(C 2,C 3,C 4) 111.51 -0.000084 0.05 111.56 + 42. A(C 4,C 3,C 6) 111.73 -0.000031 -0.01 111.72 + 43. A(C 6,C 3,H 15) 106.42 -0.000001 -0.01 106.41 + 44. A(C 4,C 3,H 15) 107.67 0.000076 -0.01 107.67 + 45. A(C 2,C 3,H 15) 108.24 0.000027 -0.01 108.22 + 46. A(C 2,C 3,C 6) 111.01 0.000022 -0.00 111.01 + 47. A(C 5,C 4,H 16) 118.87 0.000181 -0.04 118.83 + 48. A(C 3,C 4,H 16) 115.71 -0.000192 0.05 115.77 + 49. A(C 3,C 4,C 5) 125.42 0.000011 -0.02 125.40 + 50. A(H 17,C 5,H 18) 116.92 -0.000100 0.03 116.95 + 51. A(C 4,C 5,H 18) 121.36 0.000171 -0.05 121.30 + 52. A(C 4,C 5,H 17) 121.73 -0.000070 0.02 121.74 + 53. A(C 7,C 6,H 19) 109.18 -0.000039 0.01 109.19 + 54. A(C 3,C 6,H 19) 107.73 0.000112 -0.02 107.71 + 55. A(C 3,C 6,C 7) 114.90 -0.000077 0.00 114.91 + 56. A(H 19,C 6,H 20) 106.99 -0.000025 0.02 107.01 + 57. A(C 7,C 6,H 20) 109.44 0.000040 0.01 109.45 + 58. A(C 3,C 6,H 20) 108.29 -0.000008 -0.02 108.27 + 59. A(C 8,C 7,H 21) 118.47 -0.000059 0.02 118.49 + 60. A(C 6,C 7,H 21) 116.36 0.000049 -0.01 116.35 + 61. A(C 6,C 7,C 8) 125.17 0.000010 -0.01 125.16 + 62. A(H 22,C 8,H 23) 117.00 0.000035 -0.01 116.99 + 63. A(C 7,C 8,H 23) 121.33 0.000062 -0.01 121.32 + 64. A(C 7,C 8,H 22) 121.67 -0.000096 0.02 121.69 + 65. A(H 24,C 9,H 25) 116.66 0.000008 0.00 116.66 + 66. A(C 0,C 9,H 25) 122.34 0.000139 -0.04 122.30 + 67. A(C 0,C 9,H 24) 121.00 -0.000147 0.04 121.04 + 68. D(H 11,C 1,C 0,H 10) 54.94 0.000022 -0.04 54.90 + 69. D(H 11,C 1,C 0,C 9) -125.29 0.000010 -0.05 -125.33 + 70. D(C 2,C 1,C 0,C 9) -1.43 -0.000063 -0.03 -1.47 + 71. D(C 2,C 1,C 0,H 10) 178.80 -0.000050 -0.03 178.77 + 72. D(H 12,C 1,C 0,C 9) 122.64 0.000013 -0.06 122.58 + 73. D(C 3,C 2,C 1,H 11) -56.62 0.000017 0.01 -56.61 + 74. D(C 3,C 2,C 1,C 0) -179.95 -0.000002 0.02 -179.93 + 75. D(H 13,C 2,C 1,H 11) -179.09 0.000005 0.02 -179.07 + 76. D(H 13,C 2,C 1,C 0) 57.59 -0.000014 0.03 57.61 + 77. D(H 13,C 2,C 1,H 12) -65.93 -0.000017 0.05 -65.88 + 78. D(C 3,C 2,C 1,H 12) 56.54 -0.000004 0.04 56.58 + 79. D(C 4,C 3,C 2,H 14) 175.12 -0.000101 0.19 175.31 + 80. D(C 4,C 3,C 2,C 1) -62.42 -0.000008 0.16 -62.26 + 81. D(C 6,C 3,C 2,C 1) 172.29 0.000079 0.15 172.44 + 82. D(C 4,C 3,C 2,H 13) 60.56 -0.000074 0.16 60.72 + 83. D(C 6,C 3,C 2,H 14) 49.83 -0.000013 0.18 50.01 + 84. D(C 6,C 3,C 2,H 13) -64.74 0.000014 0.15 -64.59 + 85. D(H 16,C 4,C 3,C 6) 69.01 -0.000046 0.27 69.28 + 86. D(H 16,C 4,C 3,C 2) -55.88 0.000013 0.25 -55.63 + 87. D(C 5,C 4,C 3,H 15) 5.30 -0.000034 0.34 5.64 + 88. D(C 5,C 4,C 3,C 6) -111.21 -0.000061 0.36 -110.85 + 89. D(C 5,C 4,C 3,C 2) 123.90 -0.000002 0.34 124.24 + 90. D(H 18,C 5,C 4,H 16) 179.43 0.000005 -0.00 179.43 + 91. D(H 18,C 5,C 4,C 3) -0.34 0.000022 -0.10 -0.44 + 92. D(H 17,C 5,C 4,H 16) -0.61 0.000000 0.01 -0.60 + 93. D(H 17,C 5,C 4,C 3) 179.62 0.000017 -0.08 179.53 + 94. D(H 19,C 6,C 3,C 2) -174.78 -0.000077 0.20 -174.58 + 95. D(C 7,C 6,C 3,H 15) -179.15 -0.000016 0.18 -178.97 + 96. D(C 7,C 6,C 3,C 4) -61.88 0.000057 0.16 -61.72 + 97. D(H 19,C 6,C 3,C 4) 60.05 0.000039 0.16 60.21 + 98. D(C 7,C 6,C 3,C 2) 63.29 -0.000060 0.20 63.49 + 99. D(H 19,C 6,C 3,H 15) -57.22 -0.000034 0.18 -57.04 + 100. D(H 21,C 7,C 6,H 19) -55.46 -0.000051 0.37 -55.09 + 101. D(H 21,C 7,C 6,C 3) 65.67 0.000012 0.36 66.03 + 102. D(C 8,C 7,C 6,H 20) 7.75 -0.000027 0.38 8.13 + 103. D(C 8,C 7,C 6,H 19) 124.55 -0.000057 0.42 124.97 + 104. D(C 8,C 7,C 6,C 3) -114.32 0.000006 0.40 -113.91 + 105. D(H 23,C 8,C 7,H 21) 179.72 -0.000011 0.02 179.74 + 106. D(H 23,C 8,C 7,C 6) -0.29 -0.000005 -0.03 -0.32 + 107. D(H 22,C 8,C 7,H 21) 0.13 -0.000015 0.03 0.16 + 108. D(H 22,C 8,C 7,C 6) -179.88 -0.000009 -0.02 -179.90 + 109. D(H 25,C 9,C 0,H 10) 179.95 0.000002 0.01 179.96 + 110. D(H 25,C 9,C 0,C 1) 0.19 0.000015 0.01 0.21 + 111. D(H 24,C 9,C 0,H 10) 0.05 0.000003 -0.01 0.04 + 112. D(H 24,C 9,C 0,C 1) -179.72 0.000016 -0.00 -179.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.551 %) +Internal coordinates : 0.000 s ( 0.627 %) +B/P matrices and projection : 0.001 s (34.436 %) +Hessian update/contruction : 0.000 s ( 7.619 %) +Making the step : 0.002 s (38.997 %) +Converting the step to Cartesian: 0.000 s ( 2.281 %) +Storing new data : 0.000 s ( 0.677 %) +Checking convergence : 0.000 s ( 0.952 %) +Final printing : 0.001 s (13.835 %) +Total time : 0.004 s + +Time for energy+gradient : 5.867 s +Time for complete geometry iter : 6.392 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.100571 -0.523919 -0.010531 + C 1.718693 -0.895921 0.451847 + C 0.627942 0.147480 0.220503 + C -0.764506 -0.290378 0.716513 + C -1.254516 -1.513780 -0.016841 + C -1.638529 -2.665770 0.559903 + C -1.784691 0.883865 0.625180 + C -2.058454 1.377512 -0.767541 + C -1.730943 2.594722 -1.236089 + C 3.465164 0.614573 -0.627235 + H 3.878672 -1.284958 0.185954 + H 1.765730 -1.152713 1.536671 + H 1.428017 -1.855852 -0.034625 + H 0.564609 0.395457 -0.861751 + H 0.904039 1.097052 0.729511 + H -0.683100 -0.553124 1.795315 + H -1.289620 -1.431612 -1.119803 + H -1.994380 -3.521382 -0.035376 + H -1.611108 -2.795542 1.655433 + H -2.737479 0.540983 1.085534 + H -1.406454 1.723235 1.247595 + H -2.569293 0.670643 -1.447223 + H -1.961116 2.897979 -2.269566 + H -1.224158 3.338082 -0.597113 + H 4.509549 0.786820 -0.930153 + H 2.745363 1.416546 -0.856111 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.859230 -0.990063 -0.019900 + 1 C 6.0000 0 12.011 3.247858 -1.693045 0.853868 + 2 C 6.0000 0 12.011 1.186638 0.278696 0.416691 + 3 C 6.0000 0 12.011 -1.444707 -0.548735 1.354013 + 4 C 6.0000 0 12.011 -2.370692 -2.860630 -0.031826 + 5 C 6.0000 0 12.011 -3.096371 -5.037575 1.058063 + 6 C 6.0000 0 12.011 -3.372577 1.670263 1.181420 + 7 C 6.0000 0 12.011 -3.889915 2.603120 -1.450442 + 8 C 6.0000 0 12.011 -3.271007 4.903315 -2.335871 + 9 C 6.0000 0 12.011 6.548211 1.161375 -1.185303 + 10 H 1.0000 0 1.008 7.329628 -2.428219 0.351402 + 11 H 1.0000 0 1.008 3.336745 -2.178313 2.903887 + 12 H 1.0000 0 1.008 2.698561 -3.507051 -0.065432 + 13 H 1.0000 0 1.008 1.066956 0.747305 -1.628474 + 14 H 1.0000 0 1.008 1.708385 2.073127 1.378576 + 15 H 1.0000 0 1.008 -1.290872 -1.045254 3.392653 + 16 H 1.0000 0 1.008 -2.437029 -2.705355 -2.116120 + 17 H 1.0000 0 1.008 -3.768833 -6.654447 -0.066850 + 18 H 1.0000 0 1.008 -3.044553 -5.282808 3.128315 + 19 H 1.0000 0 1.008 -5.173085 1.022310 2.051362 + 20 H 1.0000 0 1.008 -2.657813 3.256442 2.357614 + 21 H 1.0000 0 1.008 -4.855260 1.267332 -2.734855 + 22 H 1.0000 0 1.008 -3.705972 5.476387 -4.288859 + 23 H 1.0000 0 1.008 -2.313323 6.308061 -1.128380 + 24 H 1.0000 0 1.008 8.521813 1.486874 -1.757734 + 25 H 1.0000 0 1.008 5.187985 2.676884 -1.617815 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503917111105 0.00000000 0.00000000 + C 2 1 0 1.527069606764 116.15034351 0.00000000 + C 3 2 1 1.541640400189 113.72502456 180.07248672 + C 4 3 2 1.508188276262 111.55545220 297.74149631 + C 5 4 3 1.344313664097 125.40273069 124.24384996 + C 4 3 2 1.558193513301 111.00610765 172.43753871 + C 7 4 3 1.502766021373 114.90684186 63.49247435 + C 8 7 4 1.344768670127 125.16089532 246.08823175 + C 1 2 3 1.345145846660 126.82395696 358.53470377 + H 1 2 3 1.105996224151 114.93656920 178.77118989 + H 2 1 3 1.115794355754 108.48810841 236.13293702 + H 2 1 3 1.114726429243 108.56822013 124.04366347 + H 3 2 1 1.112105611511 109.90498692 57.61368192 + H 3 2 1 1.112207387602 109.67658752 301.92597403 + H 4 3 2 1.113317442723 108.22518278 56.01087949 + H 5 4 3 1.106574724451 115.76836657 304.37071988 + H 6 5 4 1.101389576083 121.74383251 179.53395866 + H 6 5 4 1.103529781237 121.30475045 359.55856944 + H 7 4 3 1.112338808290 107.71338657 185.41895882 + H 7 4 3 1.111307813438 108.27163258 300.81593867 + H 8 7 4 1.105706759833 116.34993511 66.03091726 + H 9 8 7 1.101371397080 121.68666031 180.10039681 + H 9 8 7 1.103496866058 121.32132539 359.67802593 + H 10 1 2 1.100985294499 121.04167624 180.28315368 + H 10 1 2 1.101661108837 122.29543586 0.20653087 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.841991468106 0.00000000 0.00000000 + C 2 1 0 2.885743344218 116.15034351 0.00000000 + C 3 2 1 2.913278153346 113.72502456 180.07248672 + C 4 3 2 2.850062800527 111.55545220 297.74149631 + C 5 4 3 2.540384663232 125.40273069 124.24384996 + C 4 3 2 2.944559003792 111.00610765 172.43753871 + C 7 4 3 2.839816223757 114.90684186 63.49247435 + C 8 7 4 2.541244500018 125.16089532 246.08823175 + C 1 2 3 2.541957260369 126.82395696 358.53470377 + H 1 2 3 2.090029968797 114.93656920 178.77118989 + H 2 1 3 2.108545754151 108.48810841 236.13293702 + H 2 1 3 2.106527665513 108.56822013 124.04366347 + H 3 2 1 2.101575037752 109.90498692 57.61368192 + H 3 2 1 2.101767366691 109.67658752 301.92597403 + H 4 3 2 2.103865066864 108.22518278 56.01087949 + H 5 4 3 2.091123175931 115.76836657 304.37071988 + H 6 5 4 2.081324665552 121.74383251 179.53395866 + H 6 5 4 2.085369067163 121.30475045 359.55856944 + H 7 4 3 2.102015715800 107.71338657 185.41895882 + H 7 4 3 2.100067417884 108.27163258 300.81593867 + H 8 7 4 2.089482960509 116.34993511 66.03091726 + H 9 8 7 2.081290312215 121.68666031 180.10039681 + H 9 8 7 2.085306866490 121.32132539 359.67802593 + H 10 1 2 2.080560684077 121.04167624 180.28315368 + H 10 1 2 2.081837788093 122.29543586 0.20653087 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5218 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12824 + la=0 lb=0: 1779 shell pairs + la=1 lb=0: 1992 shell pairs + la=1 lb=1: 576 shell pairs + la=2 lb=0: 534 shell pairs + la=2 lb=1: 293 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.26 + MB left = 4085.74 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.292211243496 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.020e-03 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 111156 +Total number of batches ... 1753 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -389.7968366078136455 0.00e+00 2.22e-04 1.86e-03 3.38e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -389.7968840522168534 -4.74e-05 1.18e-04 8.58e-04 3.30e-04 0.2 + 3 -389.7968892163303849 -5.16e-06 2.14e-05 1.85e-04 3.98e-05 0.2 + 4 -389.7968891164509273 9.99e-08 1.33e-05 1.70e-04 1.17e-04 0.2 + 5 -389.7968892573294966 -1.41e-07 9.83e-06 7.69e-05 2.18e-05 0.2 + 6 -389.7968892581610021 -8.32e-10 5.06e-06 4.29e-05 1.37e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79688927093588 Eh -10606.91260 eV + +Components: +Nuclear Repulsion : 499.29221124349550 Eh 13586.43179 eV +Electronic Energy : -889.08910051443138 Eh -24193.34439 eV +One Electron Energy: -1513.91883547311977 Eh -41195.82587 eV +Two Electron Energy: 624.82973495868839 Eh 17002.48148 eV + +Virial components: +Potential Energy : -774.72280764218522 Eh -21081.27935 eV +Kinetic Energy : 384.92591837124940 Eh 10474.36675 eV +Virial Ratio : 2.01265430740621 + +DFT components: +N(Alpha) : 38.000109367050 electrons +N(Beta) : 38.000109367050 electrons +N(Total) : 76.000218734100 electrons +E(X) : -56.958651381775 Eh +E(C) : -2.470156439694 Eh +E(XC) : -59.428807821469 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.3151e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.2937e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.0619e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3182e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3678e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8707e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023884724 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.820773994979 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000378106 -0.000075863 -0.000016688 + 2 C : 0.000364024 -0.000161602 0.000105270 + 3 C : 0.000236635 0.000058944 0.000088022 + 4 C : -0.000126249 -0.000053066 0.000224606 + 5 C : -0.000238147 -0.000420155 -0.000051115 + 6 C : -0.000279547 -0.000575186 0.000066621 + 7 C : -0.000280961 0.000247371 0.000207355 + 8 C : -0.000342359 0.000326903 -0.000199970 + 9 C : -0.000192822 0.000465649 -0.000275466 + 10 C : 0.000372047 0.000166411 -0.000148044 + 11 H : 0.000074111 -0.000022527 -0.000004158 + 12 H : 0.000114299 -0.000034469 0.000070009 + 13 H : 0.000115025 -0.000056924 -0.000009337 + 14 H : 0.000068971 -0.000015325 -0.000032487 + 15 H : 0.000080542 0.000035872 0.000078421 + 16 H : -0.000035617 -0.000013150 0.000083702 + 17 H : -0.000066397 -0.000136405 -0.000068013 + 18 H : -0.000042962 -0.000095025 -0.000006111 + 19 H : -0.000062174 -0.000124831 0.000039278 + 20 H : -0.000104416 0.000056019 0.000061489 + 21 H : -0.000070214 0.000083233 0.000065192 + 22 H : -0.000097593 0.000078710 -0.000087593 + 23 H : -0.000018462 0.000064798 -0.000061711 + 24 H : -0.000035410 0.000119280 -0.000053535 + 25 H : 0.000064549 0.000029459 -0.000028941 + 26 H : 0.000125022 0.000051878 -0.000046798 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0015197411 +RMS gradient ... 0.0001720768 +MAX gradient ... 0.0005751859 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000075590 -0.000048182 0.000044988 + 2 C : -0.000067873 -0.000054518 -0.000143982 + 3 C : 0.000024273 0.000043553 0.000101683 + 4 C : 0.000104197 -0.000115059 0.000211213 + 5 C : -0.000076572 -0.000043809 -0.000160212 + 6 C : 0.000056593 0.000074093 0.000080983 + 7 C : -0.000044694 -0.000039022 -0.000031493 + 8 C : -0.000015342 -0.000064635 -0.000019917 + 9 C : 0.000019259 0.000054939 0.000044674 + 10 C : -0.000097403 0.000028429 -0.000046413 + 11 H : 0.000022021 0.000023185 0.000006513 + 12 H : -0.000033737 0.000022105 0.000016785 + 13 H : 0.000034854 -0.000002348 0.000001214 + 14 H : 0.000052865 -0.000029481 -0.000014460 + 15 H : -0.000059730 0.000030752 -0.000032242 + 16 H : 0.000025296 0.000053257 -0.000010633 + 17 H : 0.000015777 0.000066633 0.000021108 + 18 H : -0.000006586 -0.000011908 0.000005308 + 19 H : -0.000018736 -0.000043739 -0.000005900 + 20 H : -0.000040988 0.000079863 -0.000028733 + 21 H : 0.000014288 -0.000007425 0.000013388 + 22 H : -0.000002959 0.000027610 -0.000030465 + 23 H : -0.000014494 -0.000033541 -0.000014426 + 24 H : 0.000000149 0.000005666 -0.000014295 + 25 H : 0.000008794 -0.000034737 0.000002284 + 26 H : 0.000025160 0.000018317 0.000003027 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002321901 0.0000372152 -0.0000698081 + +Norm of the Cartesian gradient ... 0.0004854727 +RMS gradient ... 0.0000549690 +MAX gradient ... 0.0002112130 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.132 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.057 sec ( 5.0%) +RI-J Coulomb gradient .... 0.254 sec ( 22.4%) +XC gradient .... 0.781 sec ( 69.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 26 +Number of internal coordinates .... 112 +Current Energy .... -389.820773995 Eh +Current gradient norm .... 0.000485473 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999940993 +Lowest eigenvalues of augmented Hessian: + -0.000001321 0.002902811 0.010161435 0.012291769 0.013366099 +Length of the computed step .... 0.010863888 +The final length of the internal step .... 0.010863888 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0010265409 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0033785329 RMS(Int)= 0.0010266016 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000661 +Previously predicted energy change .... -0.000001994 +Actually observed energy change .... -0.000002626 +Ratio of predicted to observed change .... 1.317130574 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000026262 0.0000050000 YES + RMS gradient 0.0000323740 0.0001000000 YES + MAX gradient 0.0000874545 0.0003000000 YES + RMS step 0.0010265409 0.0020000000 YES + MAX step 0.0032347398 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.04 + Max(Dihed) 0.19 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5039 0.000025 0.0000 1.5039 + 2. B(C 2,C 1) 1.5271 -0.000011 0.0001 1.5272 + 3. B(C 3,C 2) 1.5416 0.000006 0.0000 1.5417 + 4. B(C 4,C 3) 1.5082 0.000014 0.0000 1.5082 + 5. B(C 5,C 4) 1.3443 0.000007 0.0000 1.3443 + 6. B(C 6,C 3) 1.5582 0.000079 0.0000 1.5582 + 7. B(C 7,C 6) 1.5028 0.000023 -0.0000 1.5027 + 8. B(C 8,C 7) 1.3448 0.000020 0.0000 1.3448 + 9. B(C 9,C 0) 1.3451 0.000013 0.0001 1.3452 + 10. B(H 10,C 0) 1.1060 0.000000 0.0000 1.1060 + 11. B(H 11,C 1) 1.1158 0.000009 -0.0000 1.1158 + 12. B(H 12,C 1) 1.1147 -0.000007 0.0000 1.1147 + 13. B(H 13,C 2) 1.1121 0.000004 -0.0000 1.1121 + 14. B(H 14,C 2) 1.1122 -0.000003 0.0000 1.1122 + 15. B(H 15,C 3) 1.1133 -0.000021 0.0000 1.1134 + 16. B(H 16,C 4) 1.1066 -0.000015 0.0000 1.1066 + 17. B(H 17,C 5) 1.1014 0.000011 -0.0000 1.1014 + 18. B(H 18,C 5) 1.1035 -0.000005 0.0000 1.1036 + 19. B(H 19,C 6) 1.1123 -0.000001 -0.0000 1.1123 + 20. B(H 20,C 6) 1.1113 0.000006 -0.0000 1.1113 + 21. B(H 21,C 7) 1.1057 0.000001 0.0000 1.1057 + 22. B(H 22,C 8) 1.1014 0.000005 0.0000 1.1014 + 23. B(H 23,C 8) 1.1035 -0.000002 0.0000 1.1035 + 24. B(H 24,C 9) 1.1010 0.000002 -0.0000 1.1010 + 25. B(H 25,C 9) 1.1017 -0.000003 0.0000 1.1017 + 26. A(C 1,C 0,C 9) 126.82 -0.000044 0.01 126.83 + 27. A(C 9,C 0,H 10) 118.24 -0.000006 -0.00 118.24 + 28. A(C 1,C 0,H 10) 114.94 0.000050 -0.01 114.93 + 29. A(C 0,C 1,C 2) 116.15 -0.000016 0.01 116.16 + 30. A(C 2,C 1,H 12) 109.63 0.000055 -0.02 109.61 + 31. A(C 0,C 1,H 12) 108.57 -0.000028 0.00 108.57 + 32. A(C 0,C 1,H 11) 108.49 0.000039 -0.01 108.47 + 33. A(C 2,C 1,H 11) 109.55 -0.000050 0.02 109.57 + 34. A(H 11,C 1,H 12) 103.72 0.000003 0.01 103.72 + 35. A(H 13,C 2,H 14) 105.61 -0.000009 0.01 105.63 + 36. A(C 1,C 2,C 3) 113.73 0.000015 -0.01 113.72 + 37. A(C 3,C 2,H 13) 108.97 0.000038 -0.01 108.96 + 38. A(C 1,C 2,H 13) 109.90 -0.000072 0.03 109.93 + 39. A(C 1,C 2,H 14) 109.68 0.000068 -0.03 109.65 + 40. A(C 3,C 2,H 14) 108.63 -0.000042 0.01 108.64 + 41. A(C 2,C 3,C 4) 111.56 -0.000012 0.03 111.58 + 42. A(C 4,C 3,C 6) 111.72 -0.000032 0.02 111.74 + 43. A(C 6,C 3,H 15) 106.41 0.000007 -0.01 106.40 + 44. A(C 4,C 3,H 15) 107.67 0.000059 -0.03 107.63 + 45. A(C 2,C 3,H 15) 108.23 0.000001 -0.01 108.21 + 46. A(C 2,C 3,C 6) 111.01 -0.000018 0.02 111.02 + 47. A(C 5,C 4,H 16) 118.83 0.000082 -0.03 118.80 + 48. A(C 3,C 4,H 16) 115.77 -0.000065 0.03 115.80 + 49. A(C 3,C 4,C 5) 125.40 -0.000017 -0.00 125.40 + 50. A(H 17,C 5,H 18) 116.95 -0.000040 0.02 116.97 + 51. A(C 4,C 5,H 18) 121.30 0.000065 -0.03 121.27 + 52. A(C 4,C 5,H 17) 121.74 -0.000024 0.01 121.75 + 53. A(C 7,C 6,H 19) 109.19 -0.000055 0.01 109.21 + 54. A(C 3,C 6,H 19) 107.71 0.000087 -0.04 107.68 + 55. A(C 3,C 6,C 7) 114.91 -0.000002 -0.00 114.91 + 56. A(H 19,C 6,H 20) 107.01 -0.000012 0.01 107.03 + 57. A(C 7,C 6,H 20) 109.45 0.000014 0.00 109.45 + 58. A(C 3,C 6,H 20) 108.27 -0.000033 0.01 108.28 + 59. A(C 8,C 7,H 21) 118.49 -0.000036 0.01 118.50 + 60. A(C 6,C 7,H 21) 116.35 0.000051 -0.01 116.34 + 61. A(C 6,C 7,C 8) 125.16 -0.000016 -0.00 125.16 + 62. A(H 22,C 8,H 23) 116.99 0.000017 -0.01 116.98 + 63. A(C 7,C 8,H 23) 121.32 0.000042 -0.01 121.31 + 64. A(C 7,C 8,H 22) 121.69 -0.000058 0.02 121.71 + 65. A(H 24,C 9,H 25) 116.66 0.000004 -0.00 116.66 + 66. A(C 0,C 9,H 25) 122.30 0.000060 -0.03 122.27 + 67. A(C 0,C 9,H 24) 121.04 -0.000065 0.03 121.07 + 68. D(H 11,C 1,C 0,H 10) 54.90 0.000012 0.04 54.95 + 69. D(H 11,C 1,C 0,C 9) -125.33 0.000002 0.06 -125.27 + 70. D(C 2,C 1,C 0,C 9) -1.47 -0.000045 0.08 -1.38 + 71. D(C 2,C 1,C 0,H 10) 178.77 -0.000035 0.07 178.84 + 72. D(H 12,C 1,C 0,C 9) 122.58 -0.000007 0.06 122.64 + 73. D(C 3,C 2,C 1,H 11) -56.61 -0.000001 0.01 -56.60 + 74. D(C 3,C 2,C 1,C 0) -179.93 0.000000 0.01 -179.92 + 75. D(H 13,C 2,C 1,H 11) -179.07 -0.000007 0.01 -179.06 + 76. D(H 13,C 2,C 1,C 0) 57.61 -0.000006 0.01 57.62 + 77. D(H 13,C 2,C 1,H 12) -65.88 -0.000001 0.02 -65.86 + 78. D(C 3,C 2,C 1,H 12) 56.58 0.000005 0.02 56.60 + 79. D(C 4,C 3,C 2,H 14) 175.31 -0.000066 0.14 175.45 + 80. D(C 4,C 3,C 2,C 1) -62.26 0.000001 0.10 -62.16 + 81. D(C 6,C 3,C 2,C 1) 172.44 0.000066 0.05 172.49 + 82. D(C 4,C 3,C 2,H 13) 60.72 -0.000053 0.13 60.84 + 83. D(C 6,C 3,C 2,H 14) 50.01 -0.000002 0.09 50.10 + 84. D(C 6,C 3,C 2,H 13) -64.59 0.000011 0.08 -64.51 + 85. D(H 16,C 4,C 3,C 6) 69.28 -0.000038 0.15 69.43 + 86. D(H 16,C 4,C 3,C 2) -55.63 0.000018 0.10 -55.53 + 87. D(C 5,C 4,C 3,H 15) 5.64 -0.000015 0.16 5.80 + 88. D(C 5,C 4,C 3,C 6) -110.85 -0.000041 0.19 -110.66 + 89. D(C 5,C 4,C 3,C 2) 124.24 0.000016 0.13 124.38 + 90. D(H 18,C 5,C 4,H 16) 179.43 -0.000001 0.00 179.43 + 91. D(H 18,C 5,C 4,C 3) -0.44 0.000002 -0.04 -0.48 + 92. D(H 17,C 5,C 4,H 16) -0.60 -0.000003 0.01 -0.59 + 93. D(H 17,C 5,C 4,C 3) 179.53 0.000000 -0.03 179.51 + 94. D(H 19,C 6,C 3,C 2) -174.58 -0.000029 0.13 -174.45 + 95. D(C 7,C 6,C 3,H 15) -178.97 -0.000028 0.13 -178.84 + 96. D(C 7,C 6,C 3,C 4) -61.72 0.000030 0.09 -61.63 + 97. D(H 19,C 6,C 3,C 4) 60.21 0.000024 0.08 60.28 + 98. D(C 7,C 6,C 3,C 2) 63.49 -0.000023 0.14 63.63 + 99. D(H 19,C 6,C 3,H 15) -57.04 -0.000034 0.12 -56.93 + 100. D(H 21,C 7,C 6,H 19) -55.09 -0.000036 0.14 -54.95 + 101. D(H 21,C 7,C 6,C 3) 66.03 0.000035 0.10 66.13 + 102. D(C 8,C 7,C 6,H 20) 8.13 -0.000006 0.14 8.27 + 103. D(C 8,C 7,C 6,H 19) 124.97 -0.000044 0.17 125.14 + 104. D(C 8,C 7,C 6,C 3) -113.91 0.000028 0.13 -113.78 + 105. D(H 23,C 8,C 7,H 21) 179.74 -0.000003 0.01 179.75 + 106. D(H 23,C 8,C 7,C 6) -0.32 0.000004 -0.02 -0.34 + 107. D(H 22,C 8,C 7,H 21) 0.16 -0.000005 0.02 0.18 + 108. D(H 22,C 8,C 7,C 6) -179.90 0.000002 -0.01 -179.91 + 109. D(H 25,C 9,C 0,H 10) 179.96 0.000011 -0.01 179.95 + 110. D(H 25,C 9,C 0,C 1) 0.21 0.000021 -0.03 0.18 + 111. D(H 24,C 9,C 0,H 10) 0.04 0.000002 -0.00 0.04 + 112. D(H 24,C 9,C 0,C 1) -179.72 0.000013 -0.02 -179.74 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.600 %) +Internal coordinates : 0.000 s ( 0.686 %) +B/P matrices and projection : 0.001 s (42.126 %) +Hessian update/contruction : 0.000 s ( 9.174 %) +Making the step : 0.001 s (30.323 %) +Converting the step to Cartesian: 0.000 s ( 2.286 %) +Storing new data : 0.000 s ( 0.714 %) +Checking convergence : 0.000 s ( 0.972 %) +Final printing : 0.000 s (13.061 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 9 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.101141 -0.524119 -0.011337 + C 1.718989 -0.896159 0.450258 + C 0.628647 0.148166 0.220579 + C -0.763909 -0.290049 0.716077 + C -1.253879 -1.513613 -0.017114 + C -1.640415 -2.664574 0.560055 + C -1.784377 0.884051 0.625665 + C -2.060651 1.376570 -0.766937 + C -1.731802 2.592548 -1.237789 + C 3.466893 0.615865 -0.624733 + H 3.878534 -1.286474 0.182970 + H 1.766113 -1.155133 1.534535 + H 1.427657 -1.854910 -0.038170 + H 0.565067 0.398259 -0.861166 + H 0.905516 1.096472 0.731536 + H -0.682465 -0.553310 1.794800 + H -1.287465 -1.432857 -1.120273 + H -1.996508 -3.520320 -0.034856 + H -1.614587 -2.792903 1.655820 + H -2.736057 0.540774 1.087960 + H -1.405261 1.723919 1.246840 + H -2.574222 0.669564 -1.444463 + H -1.963631 2.895291 -2.271054 + H -1.222123 3.335604 -0.600713 + H 4.511336 0.788452 -0.927201 + H 2.747464 1.418883 -0.851288 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.860307 -0.990441 -0.021423 + 1 C 6.0000 0 12.011 3.248418 -1.693495 0.850864 + 2 C 6.0000 0 12.011 1.187970 0.279993 0.416835 + 3 C 6.0000 0 12.011 -1.443580 -0.548114 1.353190 + 4 C 6.0000 0 12.011 -2.369489 -2.860313 -0.032341 + 5 C 6.0000 0 12.011 -3.099935 -5.035315 1.058351 + 6 C 6.0000 0 12.011 -3.371983 1.670615 1.182335 + 7 C 6.0000 0 12.011 -3.894067 2.601340 -1.449301 + 8 C 6.0000 0 12.011 -3.272632 4.899207 -2.339083 + 9 C 6.0000 0 12.011 6.551477 1.163816 -1.180574 + 10 H 1.0000 0 1.008 7.329366 -2.431083 0.345763 + 11 H 1.0000 0 1.008 3.337469 -2.182885 2.899851 + 12 H 1.0000 0 1.008 2.697881 -3.505271 -0.072132 + 13 H 1.0000 0 1.008 1.067822 0.752600 -1.627368 + 14 H 1.0000 0 1.008 1.711177 2.072031 1.382402 + 15 H 1.0000 0 1.008 -1.289672 -1.045604 3.391681 + 16 H 1.0000 0 1.008 -2.432955 -2.707707 -2.117009 + 17 H 1.0000 0 1.008 -3.772854 -6.652441 -0.065868 + 18 H 1.0000 0 1.008 -3.051126 -5.277822 3.129046 + 19 H 1.0000 0 1.008 -5.170398 1.021915 2.055947 + 20 H 1.0000 0 1.008 -2.655559 3.257735 2.356186 + 21 H 1.0000 0 1.008 -4.864575 1.265292 -2.729640 + 22 H 1.0000 0 1.008 -3.710724 5.471307 -4.291671 + 23 H 1.0000 0 1.008 -2.309477 6.303377 -1.135182 + 24 H 1.0000 0 1.008 8.525190 1.489958 -1.752156 + 25 H 1.0000 0 1.008 5.191955 2.681300 -1.608701 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503937245822 0.00000000 0.00000000 + C 2 1 0 1.527158180843 116.15667310 0.00000000 + C 3 2 1 1.541675197536 113.71542312 180.08369167 + C 4 3 2 1.508226435525 111.57981346 297.84312967 + C 5 4 3 1.344338592708 125.39855250 124.37853656 + C 4 3 2 1.558216860442 111.02185824 172.48927370 + C 7 4 3 1.502745010648 114.90555784 63.63290143 + C 8 7 4 1.344785160917 125.16026398 246.22169187 + C 1 2 3 1.345210799245 126.83155800 358.61854799 + H 1 2 3 1.106019614401 114.93089696 178.83875617 + H 2 1 3 1.115771224782 108.47335369 236.11001338 + H 2 1 3 1.114737375257 108.57001762 124.02025028 + H 3 2 1 1.112098197248 109.93127954 57.61880858 + H 3 2 1 1.112212837639 109.64758417 301.91683343 + H 4 3 2 1.113365392172 108.21220692 56.07813848 + H 5 4 3 1.106620533478 115.80215151 304.46858258 + H 6 5 4 1.101373186488 121.75395653 179.50692609 + H 6 5 4 1.103555659457 121.27404989 359.52227258 + H 7 4 3 1.112318254941 107.67775979 185.55012640 + H 7 4 3 1.111289652496 108.27677980 300.94811413 + H 8 7 4 1.105737116967 116.33738157 66.13330189 + H 9 8 7 1.101378215694 121.70551814 180.08749611 + H 9 8 7 1.103526509582 121.30941326 359.65896861 + H 10 1 2 1.100970426326 121.06754328 180.26230311 + H 10 1 2 1.101699492899 122.26997530 0.17854870 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842029517207 0.00000000 0.00000000 + C 2 1 0 2.885910724972 116.15667310 0.00000000 + C 3 2 1 2.913343910803 113.71542312 180.08369167 + C 4 3 2 2.850134911083 111.57981346 297.84312967 + C 5 4 3 2.540431771480 125.39855250 124.37853656 + C 4 3 2 2.944603123494 111.02185824 172.48927370 + C 7 4 3 2.839776519241 114.90555784 63.63290143 + C 8 7 4 2.541275663093 125.16026398 246.22169187 + C 1 2 3 2.542080002967 126.83155800 358.61854799 + H 1 2 3 2.090074169964 114.93089696 178.83875617 + H 2 1 3 2.108502042947 108.47335369 236.11001338 + H 2 1 3 2.106548350482 108.57001762 124.02025028 + H 3 2 1 2.101561026827 109.93127954 57.61880858 + H 3 2 1 2.101777665768 109.64758417 301.91683343 + H 4 3 2 2.103955678191 108.21220692 56.07813848 + H 5 4 3 2.091209742447 115.80215151 304.46858258 + H 6 5 4 2.081293693707 121.75395653 179.50692609 + H 6 5 4 2.085417969913 121.27404989 359.52227258 + H 7 4 3 2.101976875600 107.67775979 185.55012640 + H 7 4 3 2.100033098677 108.27677980 300.94811413 + H 8 7 4 2.089540327179 116.33738157 66.13330189 + H 9 8 7 2.081303197528 121.70551814 180.08749611 + H 9 8 7 2.085362884631 121.30941326 359.65896861 + H 10 1 2 2.080532587304 121.06754328 180.26230311 + H 10 1 2 2.081910323460 122.26997530 0.17854870 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 + + + ************************************************************ + * Program running with 10 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5886 +Shell pairs after pre-screening ... 5218 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 12825 + la=0 lb=0: 1779 shell pairs + la=1 lb=0: 1992 shell pairs + la=1 lb=1: 576 shell pairs + la=2 lb=0: 534 shell pairs + la=2 lb=1: 293 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.26 + MB left = 4085.74 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.272803585526 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.020e-03 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 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-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 111154 +Total number of batches ... 1751 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4275 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 666 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 220 + Nuclear Repulsion ENuc .... 499.2728035855 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-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 .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 13.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -389.7968765306181922 0.00e+00 1.16e-04 9.75e-04 1.34e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -389.7968897502969412 -1.32e-05 6.05e-05 3.87e-04 1.32e-04 0.2 + 3 -389.7968911129979688 -1.36e-06 8.90e-06 8.22e-05 1.33e-05 0.2 + 4 -389.7968911014963851 1.15e-08 4.52e-06 5.66e-05 3.10e-05 0.2 + 5 -389.7968911155624028 -1.41e-08 5.16e-06 4.84e-05 9.58e-06 0.3 + 6 -389.7968911175191806 -1.96e-09 2.48e-06 1.74e-05 5.46e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.79689111784455 Eh -10606.91265 eV + +Components: +Nuclear Repulsion : 499.27280358552571 Eh 13585.90368 eV +Electronic Energy : -889.06969470337026 Eh -24192.81633 eV +One Electron Energy: -1513.88026658386320 Eh -41194.77636 eV +Two Electron Energy: 624.81057188049294 Eh 17001.96002 eV + +Virial components: +Potential Energy : -774.72206978902159 Eh -21081.25927 eV +Kinetic Energy : 384.92517867117709 Eh 10474.34662 eV +Virial Ratio : 2.01265625819409 + +DFT components: +N(Alpha) : 38.000110294321 electrons +N(Beta) : 38.000110294321 electrons +N(Total) : 76.000220588643 electrons +E(X) : -56.958463339706 Eh +E(C) : -2.470137277719 Eh +E(XC) : -59.428600617424 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.9568e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7450e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4751e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2715e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.4616e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.1128e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.909887 -269.6617 + 1 2.0000 -9.903498 -269.4879 + 2 2.0000 -9.902671 -269.4654 + 3 2.0000 -9.902398 -269.4580 + 4 2.0000 -9.898355 -269.3479 + 5 2.0000 -9.898005 -269.3384 + 6 2.0000 -9.895600 -269.2730 + 7 2.0000 -9.894991 -269.2564 + 8 2.0000 -9.893608 -269.2188 + 9 2.0000 -9.886356 -269.0214 + 10 2.0000 -0.749346 -20.3907 + 11 2.0000 -0.709741 -19.3130 + 12 2.0000 -0.689324 -18.7574 + 13 2.0000 -0.653378 -17.7793 + 14 2.0000 -0.624093 -16.9824 + 15 2.0000 -0.575737 -15.6666 + 16 2.0000 -0.537845 -14.6355 + 17 2.0000 -0.507703 -13.8153 + 18 2.0000 -0.472790 -12.8653 + 19 2.0000 -0.471308 -12.8249 + 20 2.0000 -0.423546 -11.5253 + 21 2.0000 -0.413263 -11.2455 + 22 2.0000 -0.410557 -11.1718 + 23 2.0000 -0.396964 -10.8019 + 24 2.0000 -0.381981 -10.3942 + 25 2.0000 -0.378019 -10.2864 + 26 2.0000 -0.351483 -9.5643 + 27 2.0000 -0.348394 -9.4803 + 28 2.0000 -0.337177 -9.1750 + 29 2.0000 -0.320297 -8.7157 + 30 2.0000 -0.312214 -8.4958 + 31 2.0000 -0.299120 -8.1395 + 32 2.0000 -0.285679 -7.7737 + 33 2.0000 -0.283372 -7.7109 + 34 2.0000 -0.278320 -7.5735 + 35 2.0000 -0.236971 -6.4483 + 36 2.0000 -0.224596 -6.1116 + 37 2.0000 -0.218435 -5.9439 + 38 0.0000 -0.028937 -0.7874 + 39 0.0000 -0.024764 -0.6739 + 40 0.0000 -0.013598 -0.3700 + 41 0.0000 0.038446 1.0462 + 42 0.0000 0.050422 1.3721 + 43 0.0000 0.054291 1.4773 + 44 0.0000 0.063628 1.7314 + 45 0.0000 0.075847 2.0639 + 46 0.0000 0.084539 2.3004 + 47 0.0000 0.087191 2.3726 + 48 0.0000 0.093286 2.5384 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.094041 + 1 C : 0.060323 + 2 C : -0.030911 + 3 C : -0.074397 + 4 C : -0.054292 + 5 C : -0.046014 + 6 C : 0.105198 + 7 C : -0.101434 + 8 C : -0.049465 + 9 C : -0.056022 + 10 H : 0.009376 + 11 H : 0.019310 + 12 H : 0.030520 + 13 H : 0.031561 + 14 H : 0.017195 + 15 H : 0.000794 + 16 H : 0.014072 + 17 H : 0.032226 + 18 H : 0.024817 + 19 H : 0.025568 + 20 H : 0.010087 + 21 H : 0.016267 + 22 H : 0.032148 + 23 H : 0.024392 + 24 H : 0.025977 + 25 H : 0.026744 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.178275 s : 3.178275 + pz : 0.975333 p : 2.883210 + px : 0.964550 + py : 0.943327 + dz2 : 0.004945 d : 0.032556 + dxz : 0.004897 + dyz : 0.004320 + dx2y2 : 0.007095 + dxy : 0.011299 + + 1 C s : 2.945097 s : 2.945097 + pz : 0.999077 p : 2.961589 + px : 0.939917 + py : 1.022595 + dz2 : 0.007451 d : 0.032991 + dxz : 0.005088 + dyz : 0.004992 + dx2y2 : 0.008276 + dxy : 0.007184 + + 2 C s : 3.046722 s : 3.046722 + pz : 1.010042 p : 2.952085 + px : 0.934638 + py : 1.007404 + dz2 : 0.007493 d : 0.032104 + dxz : 0.004652 + dyz : 0.005211 + dx2y2 : 0.007342 + dxy : 0.007406 + + 3 C s : 3.084965 s : 3.084965 + pz : 0.993027 p : 2.949020 + px : 0.984280 + py : 0.971713 + dz2 : 0.009108 d : 0.040411 + dxz : 0.005425 + dyz : 0.006726 + dx2y2 : 0.008956 + dxy : 0.010196 + + 4 C s : 3.179862 s : 3.179862 + pz : 0.945036 p : 2.842461 + px : 0.954842 + py : 0.942582 + dz2 : 0.009497 d : 0.031969 + dxz : 0.002278 + dyz : 0.007891 + dx2y2 : 0.005803 + dxy : 0.006501 + + 5 C s : 3.124338 s : 3.124338 + pz : 0.923408 p : 2.898787 + px : 1.006602 + py : 0.968778 + dz2 : 0.006667 d : 0.022888 + dxz : 0.001641 + dyz : 0.007065 + dx2y2 : 0.003634 + dxy : 0.003881 + + 6 C s : 2.965897 s : 2.965897 + pz : 0.973258 p : 2.896886 + px : 0.966597 + py : 0.957031 + dz2 : 0.006227 d : 0.032019 + dxz : 0.006426 + dyz : 0.007848 + dx2y2 : 0.005368 + dxy : 0.006148 + + 7 C s : 3.179044 s : 3.179044 + pz : 0.968594 p : 2.889981 + px : 0.963808 + py : 0.957579 + dz2 : 0.006805 d : 0.032409 + dxz : 0.005101 + dyz : 0.010897 + dx2y2 : 0.003869 + dxy : 0.005737 + + 8 C s : 3.126588 s : 3.126588 + pz : 0.925890 p : 2.900038 + px : 0.995795 + py : 0.978353 + dz2 : 0.004949 d : 0.022839 + dxz : 0.001857 + dyz : 0.007655 + dx2y2 : 0.003507 + dxy : 0.004872 + + 9 C s : 3.126018 s : 3.126018 + pz : 1.019093 p : 2.907353 + px : 0.905410 + py : 0.982850 + dz2 : 0.002861 d : 0.022652 + dxz : 0.002365 + dyz : 0.003648 + dx2y2 : 0.006367 + dxy : 0.007410 + + 10 H s : 0.968701 s : 0.968701 + pz : 0.004763 p : 0.021924 + px : 0.008580 + py : 0.008581 + + 11 H s : 0.958415 s : 0.958415 + pz : 0.012702 p : 0.022276 + px : 0.004279 + py : 0.005295 + + 12 H s : 0.946684 s : 0.946684 + pz : 0.006962 p : 0.022796 + px : 0.005079 + py : 0.010755 + + 13 H s : 0.946359 s : 0.946359 + pz : 0.012713 p : 0.022080 + px : 0.004154 + py : 0.005213 + + 14 H s : 0.961087 s : 0.961087 + pz : 0.006752 p : 0.021718 + px : 0.004533 + py : 0.010434 + + 15 H s : 0.978630 s : 0.978630 + pz : 0.012392 p : 0.020575 + px : 0.003810 + py : 0.004373 + + 16 H s : 0.963658 s : 0.963658 + pz : 0.013661 p : 0.022270 + px : 0.004659 + py : 0.003950 + + 17 H s : 0.944756 s : 0.944756 + pz : 0.007057 p : 0.023018 + px : 0.005944 + py : 0.010016 + + 18 H s : 0.952151 s : 0.952151 + pz : 0.013624 p : 0.023032 + px : 0.004926 + py : 0.004481 + + 19 H s : 0.952380 s : 0.952380 + pz : 0.005947 p : 0.022052 + px : 0.010716 + py : 0.005390 + + 20 H s : 0.968120 s : 0.968120 + pz : 0.007019 p : 0.021793 + px : 0.005517 + py : 0.009258 + + 21 H s : 0.961532 s : 0.961532 + pz : 0.007444 p : 0.022201 + px : 0.006742 + py : 0.008015 + + 22 H s : 0.944833 s : 0.944833 + pz : 0.012679 p : 0.023019 + px : 0.005314 + py : 0.005026 + + 23 H s : 0.952583 s : 0.952583 + pz : 0.007499 p : 0.023024 + px : 0.006880 + py : 0.008646 + + 24 H s : 0.950937 s : 0.950937 + pz : 0.005671 p : 0.023086 + px : 0.012803 + py : 0.004612 + + 25 H s : 0.949954 s : 0.949954 + pz : 0.005393 p : 0.023302 + px : 0.008614 + py : 0.009296 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.032422 + 1 C : -0.050092 + 2 C : -0.036780 + 3 C : -0.036029 + 4 C : -0.026142 + 5 C : -0.070826 + 6 C : -0.032946 + 7 C : -0.034467 + 8 C : -0.070857 + 9 C : -0.083960 + 10 H : 0.028449 + 11 H : 0.037621 + 12 H : 0.040572 + 13 H : 0.028681 + 14 H : 0.027657 + 15 H : 0.029519 + 16 H : 0.028245 + 17 H : 0.028367 + 18 H : 0.024759 + 19 H : 0.038036 + 20 H : 0.030582 + 21 H : 0.028393 + 22 H : 0.028014 + 23 H : 0.024154 + 24 H : 0.027613 + 25 H : 0.023859 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.886004 s : 2.886004 + pz : 0.977351 p : 3.061018 + px : 1.024213 + py : 1.059454 + dz2 : 0.010223 d : 0.085400 + dxz : 0.011747 + dyz : 0.011385 + dx2y2 : 0.021500 + dxy : 0.030545 + + 1 C s : 2.842085 s : 2.842085 + pz : 1.052673 p : 3.121563 + px : 1.023093 + py : 1.045798 + dz2 : 0.021001 d : 0.086444 + dxz : 0.011646 + dyz : 0.012110 + dx2y2 : 0.021074 + dxy : 0.020612 + + 2 C s : 2.848956 s : 2.848956 + pz : 1.064756 p : 3.104164 + px : 1.000123 + py : 1.039286 + dz2 : 0.020625 d : 0.083659 + dxz : 0.010374 + dyz : 0.013006 + dx2y2 : 0.018902 + dxy : 0.020753 + + 3 C s : 2.850296 s : 2.850296 + pz : 1.049009 p : 3.084767 + px : 1.016938 + py : 1.018820 + dz2 : 0.024414 d : 0.100966 + dxz : 0.012033 + dyz : 0.017087 + dx2y2 : 0.020870 + dxy : 0.026563 + + 4 C s : 2.890743 s : 2.890743 + pz : 1.049124 p : 3.050469 + px : 0.949850 + py : 1.051494 + dz2 : 0.025316 d : 0.084931 + dxz : 0.005577 + dyz : 0.023934 + dx2y2 : 0.014826 + dxy : 0.015277 + + 5 C s : 2.899037 s : 2.899037 + pz : 1.046994 p : 3.107068 + px : 1.003729 + py : 1.056345 + dz2 : 0.019508 d : 0.064721 + dxz : 0.004224 + dyz : 0.021464 + dx2y2 : 0.009850 + dxy : 0.009676 + + 6 C s : 2.849598 s : 2.849598 + pz : 1.037328 p : 3.098776 + px : 1.036142 + py : 1.025307 + dz2 : 0.018204 d : 0.084572 + dxz : 0.015548 + dyz : 0.019811 + dx2y2 : 0.012502 + dxy : 0.018508 + + 7 C s : 2.888164 s : 2.888164 + pz : 1.028131 p : 3.061328 + px : 0.966313 + py : 1.066884 + dz2 : 0.018972 d : 0.084975 + dxz : 0.011252 + dyz : 0.030185 + dx2y2 : 0.010675 + dxy : 0.013891 + + 8 C s : 2.899598 s : 2.899598 + pz : 1.038157 p : 3.106685 + px : 1.007061 + py : 1.061467 + dz2 : 0.014748 d : 0.064574 + dxz : 0.004962 + dyz : 0.022975 + dx2y2 : 0.009750 + dxy : 0.012139 + + 9 C s : 2.894936 s : 2.894936 + pz : 1.024856 p : 3.124844 + px : 1.039394 + py : 1.060595 + dz2 : 0.006430 d : 0.064180 + dxz : 0.006845 + dyz : 0.010139 + dx2y2 : 0.019218 + dxy : 0.021548 + + 10 H s : 0.906269 s : 0.906269 + pz : 0.013737 p : 0.065282 + px : 0.026905 + py : 0.024640 + + 11 H s : 0.898355 s : 0.898355 + pz : 0.037617 p : 0.064024 + px : 0.012204 + py : 0.014203 + + 12 H s : 0.893856 s : 0.893856 + pz : 0.017810 p : 0.065572 + px : 0.014643 + py : 0.033120 + + 13 H s : 0.905027 s : 0.905027 + pz : 0.039479 p : 0.066292 + px : 0.012754 + py : 0.014058 + + 14 H s : 0.907315 s : 0.907315 + pz : 0.018057 p : 0.065027 + px : 0.014297 + py : 0.032674 + + 15 H s : 0.905935 s : 0.905935 + pz : 0.038340 p : 0.064546 + px : 0.012492 + py : 0.013714 + + 16 H s : 0.905338 s : 0.905338 + pz : 0.041623 p : 0.066416 + px : 0.013163 + py : 0.011630 + + 17 H s : 0.904770 s : 0.904770 + pz : 0.020527 p : 0.066862 + px : 0.017358 + py : 0.028977 + + 18 H s : 0.908624 s : 0.908624 + pz : 0.041416 p : 0.066618 + px : 0.014053 + py : 0.011148 + + 19 H s : 0.897226 s : 0.897226 + pz : 0.016802 p : 0.064738 + px : 0.033108 + py : 0.014828 + + 20 H s : 0.905432 s : 0.905432 + pz : 0.020347 p : 0.063986 + px : 0.015099 + py : 0.028539 + + 21 H s : 0.905506 s : 0.905506 + pz : 0.023491 p : 0.066102 + px : 0.019513 + py : 0.023097 + + 22 H s : 0.905221 s : 0.905221 + pz : 0.038425 p : 0.066765 + px : 0.015356 + py : 0.012984 + + 23 H s : 0.909262 s : 0.909262 + pz : 0.022025 p : 0.066583 + px : 0.020384 + py : 0.024174 + + 24 H s : 0.905476 s : 0.905476 + pz : 0.016266 p : 0.066912 + px : 0.038583 + py : 0.012063 + + 25 H s : 0.907838 s : 0.907838 + pz : 0.015532 p : 0.068304 + px : 0.025552 + py : 0.027220 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0940 6.0000 -0.0940 4.0968 4.0968 -0.0000 + 1 C 5.9397 6.0000 0.0603 3.9662 3.9662 -0.0000 + 2 C 6.0309 6.0000 -0.0309 4.0434 4.0434 0.0000 + 3 C 6.0744 6.0000 -0.0744 4.0553 4.0553 0.0000 + 4 C 6.0543 6.0000 -0.0543 4.0418 4.0418 -0.0000 + 5 C 6.0460 6.0000 -0.0460 3.9299 3.9299 -0.0000 + 6 C 5.8948 6.0000 0.1052 3.9334 3.9334 0.0000 + 7 C 6.1014 6.0000 -0.1014 4.1102 4.1102 -0.0000 + 8 C 6.0495 6.0000 -0.0495 3.9386 3.9386 -0.0000 + 9 C 6.0560 6.0000 -0.0560 3.9529 3.9529 0.0000 + 10 H 0.9906 1.0000 0.0094 0.9784 0.9784 -0.0000 + 11 H 0.9807 1.0000 0.0193 0.9827 0.9827 -0.0000 + 12 H 0.9695 1.0000 0.0305 0.9980 0.9980 0.0000 + 13 H 0.9684 1.0000 0.0316 0.9973 0.9973 0.0000 + 14 H 0.9828 1.0000 0.0172 0.9855 0.9855 0.0000 + 15 H 0.9992 1.0000 0.0008 0.9846 0.9846 -0.0000 + 16 H 0.9859 1.0000 0.0141 0.9899 0.9899 -0.0000 + 17 H 0.9678 1.0000 0.0322 0.9742 0.9742 -0.0000 + 18 H 0.9752 1.0000 0.0248 0.9855 0.9855 -0.0000 + 19 H 0.9744 1.0000 0.0256 0.9818 0.9818 0.0000 + 20 H 0.9899 1.0000 0.0101 0.9927 0.9927 0.0000 + 21 H 0.9837 1.0000 0.0163 0.9866 0.9866 -0.0000 + 22 H 0.9679 1.0000 0.0321 0.9744 0.9744 -0.0000 + 23 H 0.9756 1.0000 0.0244 0.9857 0.9857 -0.0000 + 24 H 0.9740 1.0000 0.0260 0.9728 0.9728 0.0000 + 25 H 0.9733 1.0000 0.0267 0.9887 0.9887 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0532 B( 0-C , 9-C ) : 2.0109 B( 0-C , 10-H ) : 0.9502 +B( 1-C , 2-C ) : 1.1064 B( 1-C , 11-H ) : 0.9074 B( 1-C , 12-H ) : 0.9018 +B( 2-C , 3-C ) : 1.0341 B( 2-C , 13-H ) : 0.9190 B( 2-C , 14-H ) : 0.9214 +B( 3-C , 4-C ) : 1.0222 B( 3-C , 6-C ) : 1.0384 B( 3-C , 15-H ) : 0.8980 +B( 4-C , 5-C ) : 1.9908 B( 4-C , 16-H ) : 0.9469 B( 5-C , 17-H ) : 0.9429 +B( 5-C , 18-H ) : 0.9425 B( 6-C , 7-C ) : 1.0645 B( 6-C , 19-H ) : 0.9104 +B( 6-C , 20-H ) : 0.9212 B( 7-C , 8-C ) : 1.9949 B( 7-C , 21-H ) : 0.9509 +B( 8-C , 22-H ) : 0.9449 B( 8-C , 23-H ) : 0.9439 B( 9-C , 24-H ) : 0.9409 +B( 9-C , 25-H ) : 0.9327 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.878 sec +Sum of individual times .... 1.712 sec ( 91.1%) + +SCF preparation .... 0.454 sec ( 24.2%) +Fock matrix formation .... 0.946 sec ( 50.4%) + Startup .... 0.002 sec ( 0.3% of F) + Split-RI-J .... 0.371 sec ( 39.3% of F) + XC integration .... 0.673 sec ( 71.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.227 sec ( 33.7% of XC) + Density eval. .... 0.131 sec ( 19.4% of XC) + XC-Functional eval. .... 0.036 sec ( 5.3% of XC) + XC-Potential eval. .... 0.147 sec ( 21.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.012 sec ( 0.6%) +Total Energy calculation .... 0.010 sec ( 0.5%) +Population analysis .... 0.041 sec ( 2.2%) +Orbital Transformation .... 0.011 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.013 sec ( 0.7%) +SOSCF solution .... 0.226 sec ( 12.0%) +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.023883702 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.820774820111 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 26 +Number of basis functions ... 220 +Max core memory ... 4096 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 ... -0.048742 -0.041408 -0.013015 + +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 : -389.7968911178445524 Eh +Basis : AO + X Y Z +Electronic contribution: -0.802587340 -0.693870880 -0.058146113 +Nuclear contribution : 0.686796303 0.583455883 0.183385276 + ----------------------------------------- +Total Dipole Moment : -0.115791037 -0.110414996 0.125239163 + ----------------------------------------- +Magnitude (a.u.) : 0.203184358 +Magnitude (Debye) : 0.516453596 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.046223 0.027582 0.018839 +Rotational constants in MHz : 1385.716388 826.878786 564.778304 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.093006 -0.162492 0.078931 +x,y,z [Debye]: -0.236403 -0.413022 0.200626 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 11.5 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.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. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 60.825 sec (= 1.014 min) +Startup calculation ... 12.628 sec (= 0.210 min) 20.8 % +SCF iterations ... 31.169 sec (= 0.519 min) 51.2 % +Property calculations ... 0.625 sec (= 0.010 min) 1.0 % +SCF Gradient evaluation ... 16.364 sec (= 0.273 min) 26.9 % +Geometry relaxation ... 0.039 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 7 seconds 78 msec diff --git a/Butadien/p_{0,3}/orca_opt.xyz b/Butadien/p_{0,3}/orca_opt.xyz new file mode 100644 index 0000000..cdd16fc --- /dev/null +++ b/Butadien/p_{0,3}/orca_opt.xyz @@ -0,0 +1,28 @@ +26 + + C 3.101141 -0.524119 -0.011337 + C 1.718989 -0.896159 0.450258 + C 0.628647 0.148166 0.220579 + C -0.763909 -0.290049 0.716077 + C -1.253879 -1.513613 -0.017114 + C -1.640415 -2.664574 0.560055 + C -1.784377 0.884051 0.625665 + C -2.060651 1.376570 -0.766937 + C 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