***************** * 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 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Sep 21 12:24:33 2026 * Host name: compute-0-37 * Process ID: 2999432 * Working dir.: /scr/dsmall/605633 *********************************** NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: /home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/interpolate_4_5/32structures/expand/geom_16/geom_16.xyz *************************************** ================================================================================ cite the ECPs for Au [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Au [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian or Gradient calculation will be started on localhost Using external energy/gradient program given in input: "/home/mgcf/software-ws/orca/scripts/uma_xtb_solv" WARNING: four-center integrals in TRAH must be done with SHARK! ===> : Turning Shark on ================================================================================ INPUT FILE ================================================================================ NAME = freq_init.inp | 1> !ExtOpt numfreq | 2> | 3> %method | 4> ProgExt "/home/mgcf/software-ws/orca/scripts/uma_xtb_solv" | 5> Ext_Params "-b 127.0.0.1:$myPort --device cuda -m uma-s-1p2" | 6> end | 7> | 8> %Maxcore 3000 | 9> %pal nprocs 4 end | 10> | 11> * xyzfile 1 1 /home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/interpolate_4_5/32structures/expand/geom_16/geom_16.xyz | 12> | 13> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.338954 -0.611129 -3.620320 C -0.316666 -0.644034 -2.232570 C 2.140906 -0.463226 -3.514040 C 1.810780 -2.028340 -1.055622 C -0.259973 -1.896061 -1.586604 C -0.625529 -2.088871 -0.140987 H -1.695285 -2.301729 -0.068595 H -0.439840 -1.178702 0.431513 H 2.181920 0.043864 -4.468440 C -0.505610 0.693716 -4.342438 H -1.572643 0.835063 -4.544099 H -0.003498 0.688611 -5.310011 H -0.166145 1.542391 -3.751289 C -0.564442 -1.808875 -4.505170 H -0.174340 -2.742615 -4.111062 H -0.132779 -1.643767 -5.491471 H -1.643663 -1.927136 -4.646041 C 1.687738 -2.885373 0.183108 C 0.203851 -3.230927 0.453326 H 2.270095 -3.799206 0.084359 H 2.078216 -2.320696 1.031151 H -0.366471 -2.798215 -2.182163 C 2.233628 -2.551990 -2.261728 C 2.394965 -1.799286 -3.442492 H 1.891089 -0.961446 -0.886080 H 2.092647 0.164588 -2.637056 H 2.578785 -2.347381 -4.358857 H 2.313947 -3.632603 -2.333494 Au -0.214722 1.058954 -1.041916 P 0.039004 2.829318 0.391562 C -0.028586 -3.360270 1.950362 C -0.174316 -4.539157 -0.237095 O -0.615349 -2.556154 2.629609 O 0.506121 -5.114476 -1.050416 O 0.558413 -4.459791 2.419678 O -1.388443 -4.933384 0.137593 C 0.442162 -4.680599 3.840156 H 0.975376 -5.604841 4.034038 H -0.605847 -4.772433 4.117425 H 0.891202 -3.852593 4.384657 C -1.876010 -6.148117 -0.469273 H -1.214570 -6.976727 -0.225420 H -1.929303 -6.030886 -1.549632 H -2.863141 -6.304860 -0.048447 O -0.451854 4.226446 -0.170045 O 1.556377 3.136900 0.819029 O -0.637347 2.654642 1.835327 C 4.246896 -0.022929 1.092666 C 4.244141 0.800221 -0.027898 C 3.341328 1.850310 -0.121818 C 2.448950 2.058077 0.916746 C 2.437560 1.256053 2.043937 C 3.348088 0.208418 2.125124 H 4.959582 -0.834272 1.166784 H 4.954041 0.631900 -0.827671 H 3.328606 2.515063 -0.976205 H 1.741012 1.463943 2.846062 H 3.359339 -0.417879 3.008497 C -4.265320 0.642006 2.115429 C -3.075789 -0.024949 2.379103 C -1.864009 0.644082 2.282717 C -1.870297 1.978417 1.919114 C -3.040911 2.666374 1.660224 C -4.246503 1.983771 1.760322 H -5.208733 0.117827 2.194419 H -3.079697 -1.068778 2.665125 H -0.931730 0.136347 2.494721 H -3.006773 3.717051 1.400364 H -5.172872 2.507774 1.564014 C -1.453330 7.745672 1.797122 C -2.170849 7.313660 0.689856 C -1.823756 6.133545 0.049746 C -0.754543 5.400700 0.533446 C -0.017461 5.814760 1.628213 C -0.381279 6.996959 2.259901 H -1.726460 8.666220 2.295670 H -3.004930 7.895973 0.320518 H -2.365657 5.776451 -0.816071 H 0.824427 5.235698 1.980924 H 0.185032 7.332938 3.118879 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.640530 -1.154866 -6.841414 1 C 6.0000 0 12.011 -0.598411 -1.217049 -4.218945 2 C 6.0000 0 12.011 4.045726 -0.875370 -6.640573 3 C 6.0000 0 12.011 3.421878 -3.833006 -1.994836 4 C 6.0000 0 12.011 -0.491277 -3.583036 -2.998247 5 C 6.0000 0 12.011 -1.182079 -3.947394 -0.266426 6 H 1.0000 0 1.008 -3.203625 -4.349638 -0.129626 7 H 1.0000 0 1.008 -0.831177 -2.227424 0.815441 8 H 1.0000 0 1.008 4.123231 0.082892 -8.444128 9 C 6.0000 0 12.011 -0.955465 1.310934 -8.206018 10 H 1.0000 0 1.008 -2.971864 1.578040 -8.587102 11 H 1.0000 0 1.008 -0.006610 1.301286 -10.034466 12 H 1.0000 0 1.008 -0.313968 2.914697 -7.088909 13 C 6.0000 0 12.011 -1.066640 -3.418279 -8.513537 14 H 1.0000 0 1.008 -0.329455 -5.182792 -7.768781 15 H 1.0000 0 1.008 -0.250915 -3.106269 -10.377376 16 H 1.0000 0 1.008 -3.106073 -3.641760 -8.779744 17 C 6.0000 0 12.011 3.189362 -5.452565 0.346024 18 C 6.0000 0 12.011 0.385223 -6.105566 0.856662 19 H 1.0000 0 1.008 4.289858 -7.179459 0.159416 20 H 1.0000 0 1.008 3.927259 -4.385479 1.948593 21 H 1.0000 0 1.008 -0.692529 -5.287860 -4.123691 22 C 6.0000 0 12.011 4.220945 -4.822562 -4.274046 23 C 6.0000 0 12.011 4.525828 -3.400158 -6.505368 24 H 1.0000 0 1.008 3.573640 -1.816870 -1.674449 25 H 1.0000 0 1.008 3.954529 0.311026 -4.983314 26 H 1.0000 0 1.008 4.873198 -4.435907 -8.237047 27 H 1.0000 0 1.008 4.372727 -6.864624 -4.409664 28 Au 79.0000 0 196.966 -0.405766 2.001133 -1.968935 29 P 15.0000 0 30.974 0.073707 5.346636 0.739945 30 C 6.0000 0 12.011 -0.054019 -6.349989 3.685650 31 C 6.0000 0 12.011 -0.329409 -8.577763 -0.448044 32 O 8.0000 0 15.999 -1.162842 -4.830432 4.969241 33 O 8.0000 0 15.999 0.956430 -9.664960 -1.984999 34 O 8.0000 0 15.999 1.055248 -8.427784 4.572528 35 O 8.0000 0 15.999 -2.623777 -9.322744 0.260012 36 C 6.0000 0 12.011 0.835564 -8.845051 7.256843 37 H 1.0000 0 1.008 1.843193 -10.591614 7.623227 38 H 1.0000 0 1.008 -1.144885 -9.018591 7.780806 39 H 1.0000 0 1.008 1.684128 -7.280345 8.285800 40 C 6.0000 0 12.011 -3.545145 -11.618257 -0.886798 41 H 1.0000 0 1.008 -2.295206 -13.184103 -0.425982 42 H 1.0000 0 1.008 -3.645853 -11.396722 -2.928380 43 H 1.0000 0 1.008 -5.410552 -11.914459 -0.091551 44 O 8.0000 0 15.999 -0.853880 7.986825 -0.321338 45 O 8.0000 0 15.999 2.941127 5.927881 1.547740 46 O 8.0000 0 15.999 -1.204412 5.016546 3.468265 47 C 6.0000 0 12.011 8.025471 -0.043330 2.064839 48 C 6.0000 0 12.011 8.020263 1.512199 -0.052720 49 C 6.0000 0 12.011 6.314195 3.496579 -0.230203 50 C 6.0000 0 12.011 4.627844 3.889203 1.732399 51 C 6.0000 0 12.011 4.606320 2.373596 3.862482 52 C 6.0000 0 12.011 6.326969 0.393853 4.015902 53 H 1.0000 0 1.008 9.372252 -1.576546 2.204903 54 H 1.0000 0 1.008 9.361782 1.194119 -1.564072 55 H 1.0000 0 1.008 6.290154 4.752780 -1.844760 56 H 1.0000 0 1.008 3.290036 2.766451 5.378279 57 H 1.0000 0 1.008 6.348230 -0.789677 5.685235 58 C 6.0000 0 12.011 -8.060287 1.213215 3.997581 59 C 6.0000 0 12.011 -5.812399 -0.047147 4.495853 60 C 6.0000 0 12.011 -3.522466 1.217139 4.313711 61 C 6.0000 0 12.011 -3.534350 3.738667 3.626599 62 C 6.0000 0 12.011 -5.746490 5.038717 3.137368 63 C 6.0000 0 12.011 -8.024728 3.748783 3.326526 64 H 1.0000 0 1.008 -9.843079 0.222661 4.146852 65 H 1.0000 0 1.008 -5.819783 -2.019698 5.036356 66 H 1.0000 0 1.008 -1.760715 0.257659 4.714340 67 H 1.0000 0 1.008 -5.681978 7.024207 2.646305 68 H 1.0000 0 1.008 -9.775312 4.739006 2.955558 69 C 6.0000 0 12.011 -2.746396 14.637198 3.396068 70 C 6.0000 0 12.011 -4.102309 13.820814 1.303639 71 C 6.0000 0 12.011 -3.446399 11.590720 0.094006 72 C 6.0000 0 12.011 -1.425880 10.205843 1.008067 73 C 6.0000 0 12.011 -0.032996 10.988303 3.076877 74 C 6.0000 0 12.011 -0.720513 13.222337 4.270593 75 H 1.0000 0 1.008 -3.262536 16.376782 4.338188 76 H 1.0000 0 1.008 -5.678494 14.921227 0.605691 77 H 1.0000 0 1.008 -4.470443 10.915911 -1.542151 78 H 1.0000 0 1.008 1.557941 9.894036 3.743405 79 H 1.0000 0 1.008 0.349660 13.857245 5.893827 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.388319462945 0.00000000 0.00000000 C 1 2 0 2.486539139330 86.71365395 0.00000000 C 2 1 3 2.797772323766 116.38726394 323.77197349 C 2 1 3 1.409984601183 118.66195530 268.65046452 C 5 2 1 1.503535003353 122.99625796 198.22527955 H 6 5 2 1.093127209804 109.06117727 88.99181504 H 6 5 2 1.091166208358 110.86182771 331.29449325 H 3 1 2 1.081527835669 91.60395454 206.35940355 C 1 2 3 1.500615828364 120.22582227 266.62733662 H 10 1 2 1.095082055697 108.00290540 266.70772600 H 10 1 2 1.090110586540 111.83254098 149.69998585 H 10 1 2 1.088550669804 112.45539386 25.34877169 C 1 2 3 1.506121012350 124.80715620 103.33053496 H 14 1 2 1.085988553431 114.63133236 327.11967030 H 14 1 2 1.089212368473 110.61657619 204.12231641 H 14 1 2 1.094782265006 108.00427137 87.46450103 C 4 2 1 1.511322921353 124.29628255 218.27237220 C 6 5 2 1.531460218274 109.69907945 210.81002706 H 18 4 2 1.088109136066 110.99544557 139.03944417 H 18 4 2 1.091105459736 108.32655616 257.79088366 H 5 2 1 1.086238554237 118.83964790 352.07799084 C 4 2 1 1.381195627081 93.04030500 350.60335158 C 3 1 2 1.361881389287 97.46616569 85.86877243 H 4 2 1 1.083261571851 68.58634685 110.82987472 H 3 1 2 1.079619950429 91.41700563 322.90264537 H 24 3 1 1.083477082435 118.91370633 92.65059700 H 23 4 2 1.085967696387 117.23295192 235.99925355 Au 2 1 3 2.080437509242 123.60470413 83.76596951 P 29 2 1 2.292034337412 174.63570831 222.29539381 C 19 6 5 1.520484885926 111.26812548 173.94340379 C 19 6 5 1.526812685937 109.22930140 295.00076753 O 31 19 6 1.205101519703 124.93321348 349.12239440 O 32 19 6 1.206432050439 125.01293169 105.79365998 O 31 19 6 1.331830526799 110.47518249 171.85322288 O 32 19 6 1.330379823429 110.64566173 288.48134797 C 35 31 19 1.442230421738 115.97246430 178.40513398 H 37 35 31 1.084495147804 105.48149235 180.20251171 H 37 35 31 1.087949211454 109.97320459 60.60907382 H 37 35 31 1.087986128979 110.06787552 299.85076322 C 36 32 19 1.442769753773 116.06778907 178.72607920 H 41 36 32 1.087916078466 109.96962932 60.47075587 H 41 36 32 1.088006394717 110.09047021 299.68882840 H 41 36 32 1.084477234267 105.43061501 180.04965058 O 30 29 2 1.583764916927 115.16918823 162.17429852 O 30 29 2 1.606161566916 114.76798417 43.33395443 O 30 29 2 1.603876917360 115.60602402 287.19560949 C 21 18 4 3.160172482237 129.56975877 333.09325038 C 48 21 18 1.390412606152 114.41921486 33.68263526 C 49 48 21 1.388011894553 120.24568207 82.26737490 C 50 49 48 1.384963247243 118.80630572 359.93987424 C 51 50 49 1.383449726302 121.95947687 0.37574079 C 48 21 18 1.388289651940 72.02189136 149.10627296 H 48 21 18 1.082447359263 84.73103113 273.02953986 H 49 48 21 1.082556304103 120.13577531 261.60024320 H 50 49 48 1.082605393186 121.70758842 179.03430644 H 52 51 50 1.082497731846 119.84807483 178.52375331 H 53 48 21 1.082922755898 120.23509113 72.86764426 C 47 30 29 4.158286381801 118.76811458 323.60457506 C 59 47 30 1.389005589305 59.86876103 97.85587988 C 60 59 47 1.387553570527 120.21174582 359.83015914 C 61 60 59 1.383003185489 118.65214095 359.90923306 C 62 61 60 1.382261416116 122.22746119 0.52536943 C 59 47 30 1.388087844656 60.20400651 277.71572853 H 59 47 30 1.082141691450 179.67413873 166.17883157 H 60 59 47 1.082313774346 120.67502824 179.60733511 H 61 60 59 1.082535803312 120.82064655 179.44157232 H 63 62 61 1.082872361674 120.07632690 178.58308320 H 64 59 47 1.082254544652 120.18670484 180.46551285 C 45 30 29 4.154232460669 130.85237068 160.57426316 C 70 45 30 1.388346115994 58.89032798 218.55317091 C 71 70 45 1.386681354588 120.23924641 0.22755860 C 72 71 70 1.383562161170 118.87031961 359.96810383 C 73 72 71 1.383203126581 122.00224253 359.51987408 C 70 45 30 1.387093320541 60.94842190 38.65444193 H 70 45 30 1.081923952655 178.99893733 210.32995673 H 71 70 45 1.082215600870 120.20332001 180.23222481 H 72 71 70 1.082040315559 121.65955615 180.12958523 H 74 73 72 1.080967972768 120.85824919 180.98993358 H 75 70 45 1.082327887424 120.10734764 179.70859726 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.623543571358 0.00000000 0.00000000 C 1 2 0 4.698877994610 86.71365395 0.00000000 C 2 1 3 5.287023476982 116.38726394 323.77197349 C 2 1 3 2.664484749282 118.66195530 268.65046452 C 5 2 1 2.841269389102 122.99625796 198.22527955 H 6 5 2 2.065711056068 109.06117727 88.99181504 H 6 5 2 2.062005300385 110.86182771 331.29449325 H 3 1 2 2.043791415627 91.60395454 206.35940355 C 1 2 3 2.835752947834 120.22582227 266.62733662 H 10 1 2 2.069405179440 108.00290540 266.70772600 H 10 1 2 2.060010464249 111.83254098 149.69998585 H 10 1 2 2.057062648826 112.45539386 25.34877169 C 1 2 3 2.846156237886 124.80715620 103.33053496 H 14 1 2 2.052220950558 114.63133236 327.11967030 H 14 1 2 2.058313078094 110.61657619 204.12231641 H 14 1 2 2.068838657135 108.00427137 87.46450103 C 4 2 1 2.855986421274 124.29628255 218.27237220 C 6 5 2 2.894040397533 109.69907945 210.81002706 H 18 4 2 2.056228270982 110.99544557 139.03944417 H 18 4 2 2.061890502128 108.32655616 257.79088366 H 5 2 1 2.052693383615 118.83964790 352.07799084 C 4 2 1 2.610081472552 93.04030500 350.60335158 C 3 1 2 2.573582852637 97.46616569 85.86877243 H 4 2 1 2.047067702200 68.58634685 110.82987472 H 3 1 2 2.040186035029 91.41700563 322.90264537 H 24 3 1 2.047474958181 118.91370633 92.65059700 H 23 4 2 2.052181536456 117.23295192 235.99925355 Au 2 1 3 3.931457131206 123.60470413 83.76596951 P 29 2 1 4.331317187253 174.63570831 222.29539381 C 19 6 5 2.873300025167 111.26812548 173.94340379 C 19 6 5 2.885257834218 109.22930140 295.00076753 O 31 19 6 2.277311835811 124.93321348 349.12239440 O 32 19 6 2.279826174514 125.01293169 105.79365998 O 31 19 6 2.516794952446 110.47518249 171.85322288 O 32 19 6 2.514053520375 110.64566173 288.48134797 C 35 31 19 2.725420519094 115.97246430 178.40513398 H 37 35 31 2.049398822916 105.48149235 180.20251171 H 37 35 31 2.055926057263 109.97320459 60.60907382 H 37 35 31 2.055995821276 110.06787552 299.85076322 C 36 32 19 2.726439708936 116.06778907 178.72607920 H 41 36 32 2.055863444990 109.96962932 60.47075587 H 41 36 32 2.056034117970 110.09047021 299.68882840 H 41 36 32 2.049364971237 105.43061501 180.04965058 O 30 29 2 2.992881953504 115.16918823 162.17429852 O 30 29 2 3.035205488300 114.76798417 43.33395443 O 30 29 2 3.030888126328 115.60602402 287.19560949 C 21 18 4 5.971860527381 129.56975877 333.09325038 C 48 21 18 2.627499038778 114.41921486 33.68263526 C 49 48 21 2.622962351330 120.24568207 82.26737490 C 50 49 48 2.617201242836 118.80630572 359.93987424 C 51 50 49 2.614341102758 121.95947687 0.37574079 C 48 21 18 2.623487236724 72.02189136 149.10627296 H 48 21 18 2.045529063393 84.73103113 273.02953986 H 49 48 21 2.045734939304 120.13577531 261.60024320 H 50 49 48 2.045827704227 121.70758842 179.03430644 H 52 51 50 2.045624253780 119.84807483 178.52375331 H 53 48 21 2.046427432838 120.23509113 72.86764426 C 47 30 29 7.858022448018 118.76811458 323.60457506 C 59 47 30 2.624840162273 59.86876103 97.85587988 C 60 59 47 2.622096244440 120.21174582 359.83015914 C 61 60 59 2.613497262915 118.65214095 359.90923306 C 62 61 60 2.612095521945 122.22746119 0.52536943 C 59 47 30 2.623105876224 60.20400651 277.71572853 H 59 47 30 2.044951434939 179.67413873 166.17883157 H 60 59 47 2.045276624484 120.67502824 179.60733511 H 61 60 59 2.045696198424 120.82064655 179.44157232 H 63 62 61 2.046332201556 120.07632690 178.58308320 H 64 59 47 2.045164696583 120.18670484 180.46551285 C 45 30 29 7.850361647310 130.85237068 160.57426316 C 70 45 30 2.623593938322 58.89032798 218.55317091 C 71 70 45 2.620447995185 120.23924641 0.22755860 C 72 71 70 2.614553573868 118.87031961 359.96810383 C 73 72 71 2.613875096822 122.00224253 359.51987408 C 70 45 30 2.621226498013 60.94842190 38.65444193 H 70 45 30 2.044539968247 178.99893733 210.32995673 H 71 70 45 2.045091103502 120.20332001 180.23222481 H 72 71 70 2.044759862268 121.65955615 180.12958523 H 74 73 72 2.042733428072 120.85824919 180.98993358 H 75 70 45 2.045303294337 120.10734764 179.70859726 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv freq_init_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 ... Model files detected. Switching to offline mode. ***************** * 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 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Sep 21 12:25:02 2026 * Host name: compute-0-37 * Process ID: 2999696 * Working dir.: /scr/dsmall/605633 *********************************** NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: freq_init_EXT.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: Bannwarth, C.; Ehlert S.; Grimme, S. J. Chem. Theory Comput. 2019, 15, 1652. ================================================================================ cite the ECPs for Au [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Au [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation ================================================================================ INPUT FILE ================================================================================ NAME = freq_init_EXT_xtb_1.inp | 1> ! XTB2 engrad | 2> | 3> %Maxcore 3000 | 4> %pal nprocs 4 end | 5> | 6> * xyzfile 1 1 freq_init_EXT.xyz | 7> | 8> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/09/21 at 12:25:02.971 ID Z sym. atoms 1 6 C 1-6, 10, 14, 18, 19, 23, 24, 31, 32, 37, 41, 48-53, 59-64, 70-75 2 1 H 7-9, 11-13, 15-17, 20-22, 25-28, 38-40, 42-44, 54-58, 65-69, 76-80 3 79 Au 29 4 15 P 30 5 8 O 33-36, 45-47 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/mgcf/software-ws/orca/orca_6_1_1_linux_x86-64_shared_openmpi418/otool_xtb freq_init_EXT_xtb_1_XTB.xyz --grad -c 1 -u 0 -P 4 --namespace freq_init_EXT_xtb_1 --input freq_init_EXT_xtb_1_XTB.input.tmp --acc 0.200000 hostname : compute-0-37 calculation namespace : freq_init_EXT_xtb_1 coordinate file : freq_init_EXT_xtb_1_XTB.xyz omp threads : 4 ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 ................................................... : SETUP : :.................................................: : # basis functions 221 : : # atomic orbitals 219 : : # shells 125 : : # electrons 230 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 0.2000000 : : -> integral cutoff 0.3198970E+02 : : -> integral neglect 0.2000000E-08 : : -> SCF convergence 0.2000000E-06 Eh : : -> wf. convergence 0.2000000E-04 e : : Broyden damping 0.4000000 : : net charge 1 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -127.6991696 -0.127699E+03 0.506E+00 2.28 0.0 T 2 -127.8762024 -0.177033E+00 0.291E+00 1.23 1.0 T 3 -127.8534430 0.227594E-01 0.134E+00 1.80 1.0 T 4 -127.9062080 -0.527650E-01 0.433E-01 1.52 1.0 T 5 -127.9102905 -0.408247E-02 0.206E-01 1.65 1.0 T 6 -127.9115699 -0.127941E-02 0.113E-01 1.62 1.0 T 7 -127.9120166 -0.446630E-03 0.658E-02 1.61 1.0 T 8 -127.9121085 -0.919522E-04 0.290E-02 1.62 1.0 T 9 -127.9121377 -0.291961E-04 0.956E-03 1.61 1.2 T 10 -127.9121414 -0.370739E-05 0.495E-03 1.62 2.3 T 11 -127.9121417 -0.267952E-06 0.219E-03 1.62 5.1 T 12 -127.9121418 -0.947478E-07 0.844E-04 1.62 13.2 T 13 -127.9121418 -0.123331E-07 0.414E-04 1.62 27.0 T 14 -127.9121418 -0.688297E-08 0.144E-04 1.62 77.8 T 15 -127.9121418 -0.708951E-09 0.575E-05 1.62 194.6 T *** convergence criteria satisfied after 15 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8460873 -23.0232 ... ... ... ... 109 2.0000 -0.5040626 -13.7162 110 2.0000 -0.5029348 -13.6856 111 2.0000 -0.5000595 -13.6073 112 2.0000 -0.4956389 -13.4870 113 2.0000 -0.4888773 -13.3030 114 2.0000 -0.4814024 -13.0996 115 2.0000 -0.4743570 -12.9079 (HOMO) 116 -0.4149345 -11.2909 (LUMO) 117 -0.3801301 -10.3439 118 -0.3377005 -9.1893 119 -0.3335010 -9.0750 120 -0.3329640 -9.0604 ... ... ... 219 0.9809679 26.6935 ------------------------------------------------------------- HL-Gap 0.0594225 Eh 1.6170 eV Fermi-level -0.4446457 Eh -12.0994 eV SCC (total) 0 d, 0 h, 0 min, 0.326 sec SCC setup ... 0 min, 0.013 sec ( 3.849%) Dispersion ... 0 min, 0.003 sec ( 1.048%) classical contributions ... 0 min, 0.000 sec ( 0.092%) integral evaluation ... 0 min, 0.029 sec ( 8.785%) iterations ... 0 min, 0.211 sec ( 64.701%) molecular gradient ... 0 min, 0.067 sec ( 20.489%) printout ... 0 min, 0.003 sec ( 1.023%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -126.183406051907 Eh :: :: gradient norm 0.047426340451 Eh/a0 :: :: HOMO-LUMO gap 1.616968601365 eV :: ::.................................................:: :: SCC energy -127.907571272660 Eh :: :: -> isotropic ES 0.192289025729 Eh :: :: -> anisotropic ES -0.013846356694 Eh :: :: -> anisotropic XC 0.055959940237 Eh :: :: -> dispersion -0.108900880367 Eh :: :: repulsion energy 1.724165220753 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -126.183406051907 Eh | | GRADIENT NORM 0.047426340451 Eh/α | | HOMO-LUMO GAP 1.616968601365 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/09/21 at 12:25:03.442 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.470 sec * cpu-time: 0 d, 0 h, 0 min, 1.572 sec * ratio c/w: 3.348 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.330 sec * cpu-time: 0 d, 0 h, 0 min, 1.221 sec * ratio c/w: 3.703 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -126.183406051910 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : -0.13400 -0.88900 -1.56900 ----------------------------------------- Magnitude (a.u.) : 1.80832 Magnitude (Debye) : 4.59640 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.006513982 0.000345904 0.009222182 2 C : -0.002378107 -0.001563323 -0.008356365 3 C : 0.005844478 0.001734198 0.003582468 4 C : 0.013285548 0.004714778 0.004639860 5 C : -0.011355765 0.000029857 -0.008003007 6 C : 0.000838040 -0.002928314 0.006507683 7 H : -0.000140672 0.002194506 -0.000165751 8 H : 0.000294439 -0.000745641 -0.000117294 9 H : -0.001558980 0.000995751 -0.003780037 10 C : 0.002274951 0.003763494 -0.000542549 11 H : -0.001817133 0.000165007 -0.000643441 12 H : 0.000983520 0.000134713 -0.001959475 13 H : 0.000086546 0.001807860 0.000283192 14 C : 0.000214350 -0.004643216 0.001405458 15 H : -0.000320060 -0.001592484 -0.000214663 16 H : 0.000517966 -0.000024980 -0.001112920 17 H : -0.001845560 -0.000226526 -0.000895112 18 C : -0.000607908 -0.007063523 0.002727542 19 C : -0.002489272 -0.001680452 0.004890833 20 H : 0.001143495 0.001899934 0.001669427 21 H : -0.000121409 -0.000525219 -0.000662106 22 H : -0.000825269 0.000491948 -0.003320477 23 C : -0.001293646 0.002366828 -0.002783653 24 C : 0.005343004 -0.003146314 -0.001205313 25 H : -0.000698836 0.002318095 -0.001299863 26 H : 0.000041844 0.001567128 0.003328667 27 H : -0.000745002 -0.000756802 -0.001784633 28 H : -0.000638566 -0.001998124 0.000092832 29 Au : 0.000107485 -0.001749892 -0.001893528 30 P : -0.002069527 -0.001121449 0.003325369 31 C : 0.000531508 0.000454376 -0.010262136 32 C : 0.000729681 0.007792660 0.006485875 33 O : -0.003123080 0.003776145 0.006002256 34 O : 0.003268414 -0.005458020 -0.006411863 35 O : 0.004027984 -0.003651261 -0.006030309 36 O : -0.001608114 0.005448684 0.004415052 37 C : -0.001496722 0.000520924 0.008970580 38 H : -0.000413498 0.000821357 -0.000493561 39 H : 0.001118280 -0.000233437 -0.000168635 40 H : -0.000223018 -0.001144027 -0.000365434 41 C : -0.001750439 -0.007657706 -0.005327122 42 H : -0.000945554 0.000603112 -0.000057906 43 H : -0.000363614 -0.000239107 0.001189079 44 H : 0.000942099 0.000511717 -0.000206161 45 O : -0.001347532 0.000598924 0.000480813 46 O : -0.000122397 0.006129328 0.000451990 47 O : 0.003327968 0.003152618 -0.000856430 48 C : 0.001380022 -0.001910593 0.000821713 49 C : -0.000335397 0.000553835 -0.000952384 50 C : -0.002114788 0.003730031 0.000340428 51 C : 0.006220767 -0.009344557 -0.000904997 52 C : -0.002958024 0.004391070 -0.000130690 53 C : 0.000743879 -0.001010605 -0.000135107 54 H : 0.001777796 -0.001787485 0.000487836 55 H : 0.001584647 -0.000072986 -0.001716494 56 H : 0.000014801 0.001747452 -0.001708842 57 H : -0.001296301 0.000691443 0.002118227 58 H : -0.000038870 -0.001162664 0.002012235 59 C : -0.002198879 -0.000429396 -0.000038498 60 C : 0.000903451 -0.000008097 -0.000281275 61 C : 0.003594653 0.002593814 0.000828628 62 C : -0.009232409 -0.005684118 -0.001254728 63 C : 0.004469482 0.002128292 0.000189985 64 C : -0.000218371 -0.000351486 -0.000543766 65 H : -0.002000227 -0.001112039 0.000292774 66 H : -0.000382361 -0.002387857 0.000587910 67 H : 0.002307490 -0.000925405 0.000292185 68 H : -0.000052585 0.002232961 -0.000173804 69 H : -0.001847080 0.001105458 -0.000426628 70 C : -0.000526496 0.001664845 0.000948670 71 C : 0.000028076 -0.000853034 0.000021846 72 C : 0.002453996 -0.003932732 -0.001613392 73 C : -0.002841392 0.004462225 0.000333688 74 C : 0.002605923 -0.003284921 -0.001399077 75 C : -0.000478211 -0.000325770 -0.000176712 76 H : -0.000428613 0.002037724 0.001054049 77 H : -0.001616676 0.001106613 -0.000746794 78 H : -0.000779233 -0.000771288 -0.001810262 79 H : 0.001925605 0.000198798 0.001301799 80 H : 0.001227389 0.000520436 0.001630062 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000001342 -0.0000001659 0.0000001838 Norm of the Cartesian gradient ... 0.0474263405 RMS gradient ... 0.0030613571 MAX gradient ... 0.0132855478 -------------------------------- 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 freq_init_EXT_xtb_1.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Bannwarth, C.; Ehlert, S.; Grimme, S. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions J. Chem. Theory Comput. 2019 15(3), 1652-1671 doi.org/10.1021/acs.jctc.8b01176 2. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 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. Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, J.; Spicher, S.; Grimme, S. Extended tight-binding quantum chemistry methods WIRES Comput. Molec. Sci. 2020 11(2), e1493 doi.org/10.1002/wcms.1493 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 ... 0.492 sec (= 0.008 min) XTB module ... 0.492 sec (= 0.008 min) 100.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 977 msec ***************** * 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 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Sep 21 12:25:03 2026 * Host name: compute-0-37 * Process ID: 2999778 * Working dir.: /scr/dsmall/605633 *********************************** NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: freq_init_EXT.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: Bannwarth, C.; Ehlert S.; Grimme, S. J. Chem. Theory Comput. 2019, 15, 1652. ================================================================================ cite the ECPs for Au [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Au [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation ================================================================================ INPUT FILE ================================================================================ NAME = freq_init_EXT_xtb_2.inp | 1> ! XTB2 alpb(ch2cl2) engrad | 2> | 3> %Maxcore 3000 | 4> %pal nprocs 4 end | 5> | 6> * xyzfile 1 1 freq_init_EXT.xyz | 7> | 8> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/09/21 at 12:25:03.849 ID Z sym. atoms 1 6 C 1-6, 10, 14, 18, 19, 23, 24, 31, 32, 37, 41, 48-53, 59-64, 70-75 2 1 H 7-9, 11-13, 15-17, 20-22, 25-28, 38-40, 42-44, 54-58, 65-69, 76-80 3 79 Au 29 4 15 P 30 5 8 O 33-36, 45-47 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/mgcf/software-ws/orca/orca_6_1_1_linux_x86-64_shared_openmpi418/otool_xtb freq_init_EXT_xtb_2_XTB.xyz --grad -c 1 -u 0 -P 4 --namespace freq_init_EXT_xtb_2 --input freq_init_EXT_xtb_2_XTB.input.tmp --alpb CH2CL2 --acc 0.200000 hostname : compute-0-37 calculation namespace : freq_init_EXT_xtb_2 coordinate file : freq_init_EXT_xtb_2_XTB.xyz omp threads : 4 ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: ALPB Solvent CH2CL2 Parameter file internal GFN2-xTB/ALPB Dielectric constant 8.9300E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.1487E-03 Eh 2.6033E+00 kcal/mol Temperature 2.9815E+02 K Density 1.3300E+00 kg/L Solvent mass 8.4930E+01 g/mol Interaction kernel P16 Born radius scaling (c1) 1.5691E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 221 : : # atomic orbitals 219 : : # shells 125 : : # electrons 230 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 0.2000000 : : -> integral cutoff 0.3198970E+02 : : -> integral neglect 0.2000000E-08 : : -> SCF convergence 0.2000000E-06 Eh : : -> wf. convergence 0.2000000E-04 e : : Broyden damping 0.4000000 : : net charge 1 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -127.7943199 -0.127794E+03 0.512E+00 2.38 0.0 T 2 -127.9720612 -0.177741E+00 0.291E+00 1.37 1.0 T 3 -127.9501447 0.219165E-01 0.132E+00 2.00 1.0 T 4 -127.9997573 -0.496126E-01 0.428E-01 1.65 1.0 T 5 -128.0039841 -0.422684E-02 0.197E-01 1.77 1.0 T 6 -128.0052182 -0.123409E-02 0.107E-01 1.76 1.0 T 7 -128.0055776 -0.359383E-03 0.628E-02 1.73 1.0 T 8 -128.0056433 -0.657030E-04 0.264E-02 1.75 1.0 T 9 -128.0056610 -0.177431E-04 0.846E-03 1.74 1.3 T 10 -128.0056627 -0.169322E-05 0.463E-03 1.74 2.4 T 11 -128.0056631 -0.385415E-06 0.193E-03 1.74 5.8 T 12 -128.0056631 -0.486652E-07 0.806E-04 1.74 13.9 T 13 -128.0056632 -0.159482E-07 0.351E-04 1.74 31.8 T 14 -128.0056632 -0.356448E-08 0.126E-04 1.74 88.6 T 15 -128.0056632 -0.529724E-09 0.448E-05 1.74 249.4 T *** convergence criteria satisfied after 15 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7784055 -21.1815 ... ... ... ... 109 2.0000 -0.4328150 -11.7775 110 2.0000 -0.4308407 -11.7238 111 2.0000 -0.4288551 -11.6697 112 2.0000 -0.4246463 -11.5552 113 2.0000 -0.4229223 -11.5083 114 2.0000 -0.4191494 -11.4056 115 2.0000 -0.3946767 -10.7397 (HOMO) 116 -0.3306321 -8.9970 (LUMO) 117 -0.2965436 -8.0694 118 -0.2703459 -7.3565 119 -0.2649744 -7.2103 120 -0.2605262 -7.0893 ... ... ... 219 1.0511970 28.6045 ------------------------------------------------------------- HL-Gap 0.0640447 Eh 1.7427 eV Fermi-level -0.3626544 Eh -9.8683 eV SCC (total) 0 d, 0 h, 0 min, 0.287 sec SCC setup ... 0 min, 0.004 sec ( 1.422%) Dispersion ... 0 min, 0.002 sec ( 0.586%) classical contributions ... 0 min, 0.000 sec ( 0.075%) integral evaluation ... 0 min, 0.023 sec ( 7.835%) iterations ... 0 min, 0.190 sec ( 66.203%) molecular gradient ... 0 min, 0.067 sec ( 23.393%) printout ... 0 min, 0.001 sec ( 0.470%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -126.276927416739 Eh :: :: total w/o Gsasa/hb -126.228189729630 Eh :: :: gradient norm 0.045227069861 Eh/a0 :: :: HOMO-LUMO gap 1.742743683253 eV :: ::.................................................:: :: SCC energy -128.001092637492 Eh :: :: -> isotropic ES 0.202087860027 Eh :: :: -> anisotropic ES -0.016415850870 Eh :: :: -> anisotropic XC 0.056882765162 Eh :: :: -> dispersion -0.108769348795 Eh :: :: -> Gsolv -0.094923128066 Eh :: :: -> Gelec -0.046185440957 Eh :: :: -> Gsasa -0.052886384470 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004148697361 Eh :: :: repulsion energy 1.724165220753 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -126.276927416739 Eh | | GRADIENT NORM 0.045227069861 Eh/α | | HOMO-LUMO GAP 1.742743683253 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/09/21 at 12:25:04.192 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.342 sec * cpu-time: 0 d, 0 h, 0 min, 1.333 sec * ratio c/w: 3.900 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.291 sec * cpu-time: 0 d, 0 h, 0 min, 1.152 sec * ratio c/w: 3.954 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -126.276927416740 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : 0.02600 -0.93300 -2.00400 ----------------------------------------- Magnitude (a.u.) : 2.21070 Magnitude (Debye) : 5.61915 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.005945262 0.000127860 0.010866587 2 C : -0.002580047 -0.001352531 -0.009573377 3 C : 0.005711273 0.000787200 0.003053931 4 C : 0.013899971 0.003984204 0.005620756 5 C : -0.011894649 -0.000690765 -0.007027418 6 C : 0.001728654 -0.003273846 0.006722852 7 H : 0.000063553 0.001984673 -0.000164196 8 H : 0.000072009 -0.000412307 -0.000055424 9 H : -0.001515665 0.001170984 -0.003633689 10 C : 0.001823337 0.003797355 -0.000894277 11 H : -0.001710194 0.000229863 -0.000690194 12 H : 0.001108094 0.000190850 -0.001943814 13 H : 0.000183127 0.001776081 0.000349173 14 C : -0.000051947 -0.004724052 0.001093144 15 H : -0.000162853 -0.001570081 -0.000172297 16 H : 0.000607814 -0.000027804 -0.001070822 17 H : -0.001670606 -0.000247120 -0.000975024 18 C : -0.001326413 -0.007091955 0.002343385 19 C : -0.002282940 -0.001231524 0.004163484 20 H : 0.000799920 0.001932268 0.001408562 21 H : 0.000091088 -0.000008392 -0.000621296 22 H : -0.000612784 0.000286284 -0.003353002 23 C : -0.001916736 0.002381878 -0.002504105 24 C : 0.005285905 -0.003033758 -0.001112241 25 H : -0.000561644 0.002795240 -0.001279844 26 H : 0.000088963 0.001894423 0.003721562 27 H : -0.000884971 -0.000441781 -0.001676436 28 H : -0.000852358 -0.001954926 0.000223044 29 Au : 0.000667877 -0.000808182 -0.000764288 30 P : -0.003302475 0.003928102 0.005641776 31 C : -0.001513299 0.002315859 -0.005460591 32 C : 0.002425152 0.004004015 0.003326120 33 O : -0.001407550 0.002249470 0.002582013 34 O : 0.001561351 -0.001896686 -0.004264754 35 O : 0.004345987 -0.003598169 -0.006187400 36 O : -0.002411442 0.005655877 0.004354479 37 C : -0.001849873 0.001026395 0.007795504 38 H : -0.000513947 0.000997196 -0.000536788 39 H : 0.001319764 -0.000094933 -0.000315088 40 H : -0.000386269 -0.001216904 -0.000468856 41 C : -0.000701309 -0.006873803 -0.004765681 42 H : -0.000972859 0.000924151 -0.000167452 43 H : -0.000258327 -0.000308434 0.001323706 44 H : 0.001128860 0.000511335 -0.000297883 45 O : -0.000249531 -0.004618549 -0.000843117 46 O : 0.000702601 0.003440700 -0.000313310 47 O : 0.003938169 0.002130140 -0.002660907 48 C : 0.000869642 -0.002198162 0.000682334 49 C : -0.000866367 0.000404561 -0.001043275 50 C : -0.002557068 0.003115787 0.000166138 51 C : 0.005056769 -0.007796480 -0.000842181 52 C : -0.003062684 0.004191743 -0.000157656 53 C : 0.000204195 -0.001003701 -0.000351198 54 H : 0.001767469 -0.001489751 0.000458486 55 H : 0.001646928 0.000023679 -0.001528058 56 H : 0.000087226 0.001680615 -0.001554586 57 H : -0.001349039 0.000679374 0.001774168 58 H : 0.000094419 -0.000997611 0.001735155 59 C : -0.002093451 -0.000325940 -0.000106229 60 C : 0.000936055 -0.000177555 -0.000429201 61 C : 0.003575244 0.002494397 0.000299731 62 C : -0.009230808 -0.005628279 -0.001210453 63 C : 0.004499655 0.002044672 0.000108808 64 C : -0.000118796 -0.000379707 -0.000561491 65 H : -0.001702203 -0.000927638 0.000350468 66 H : -0.000120944 -0.002246163 0.000621743 67 H : 0.002554373 -0.000980441 0.000365396 68 H : 0.000183248 0.002262967 -0.000188228 69 H : -0.001573620 0.000920944 -0.000295095 70 C : -0.000477105 0.001615199 0.000964739 71 C : 0.000087898 -0.000634626 0.000216456 72 C : 0.002536146 -0.004368408 -0.001364216 73 C : -0.003437038 0.006196715 0.001983354 74 C : 0.002511631 -0.003539806 -0.001453855 75 C : -0.000527688 -0.000194094 -0.000213145 76 H : -0.000347697 0.001656250 0.000810584 77 H : -0.001315763 0.000870329 -0.000688789 78 H : -0.000651538 -0.000745341 -0.001708683 79 H : 0.001788157 0.000076727 0.001095312 80 H : 0.001015235 0.000353843 0.001266962 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0004185419 0.0000092543 0.0002750198 Norm of the Cartesian gradient ... 0.0452270699 RMS gradient ... 0.0029193948 MAX gradient ... 0.0138999710 -------------------------------- 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 freq_init_EXT_xtb_2.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Bannwarth, C.; Ehlert, S.; Grimme, S. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions J. Chem. Theory Comput. 2019 15(3), 1652-1671 doi.org/10.1021/acs.jctc.8b01176 2. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 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. Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, J.; Spicher, S.; Grimme, S. Extended tight-binding quantum chemistry methods WIRES Comput. Molec. Sci. 2020 11(2), e1493 doi.org/10.1002/wcms.1493 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 ... 0.360 sec (= 0.006 min) XTB module ... 0.360 sec (= 0.006 min) 100.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 681 msec External program completed successfully in 30.551 sec ------------------------------------------------- -------------------- FINAL SINGLE POINT ENERGY (From external program) -2321.428694979830 ------------------------------------------------- -------------------- ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002629398 0.000143577 0.000136070 2 C : -0.000035916 -0.000027718 -0.000002584 3 C : -0.002625983 -0.000149715 -0.000102602 4 C : 0.002590765 -0.000147949 0.000668187 5 C : -0.002610691 0.000185277 -0.000684251 6 C : -0.000013600 -0.000013781 0.000024223 7 H : 0.000004816 -0.000000638 -0.000002534 8 H : -0.000000019 0.000010010 0.000000035 9 H : 0.000005240 -0.000005353 0.000006219 10 C : 0.000011443 0.000028707 -0.000039845 11 H : -0.000001450 0.000008956 0.000006121 12 H : -0.000007024 -0.000007271 0.000005845 13 H : -0.000010892 0.000001421 0.000004213 14 C : 0.000000816 0.000012742 -0.000009558 15 H : 0.000007493 -0.000001416 0.000004734 16 H : -0.000005671 -0.000003069 -0.000000993 17 H : 0.000001000 -0.000004556 0.000001452 18 C : 0.000023714 -0.000000209 -0.000001412 19 C : -0.000021409 0.000011434 0.000022747 20 H : -0.000002729 0.000000021 -0.000007673 21 H : 0.000010583 -0.000001254 0.000013716 22 H : 0.000003931 -0.000010883 -0.000000117 23 C : 0.000005267 -0.000008135 -0.000005433 24 C : -0.000003676 -0.000020591 -0.000005679 25 H : -0.000013959 0.000001861 -0.000016910 26 H : 0.000000706 0.000004305 0.000004898 27 H : 0.000000618 0.000001503 -0.000002589 28 H : 0.000007415 0.000001014 -0.000006788 29 Au : 0.000054690 0.000042806 -0.000044389 30 P : 0.000036471 0.000020675 -0.000003635 31 C : 0.000016353 0.000017896 -0.000010793 32 C : 0.000032975 -0.000001841 -0.000019429 33 O : -0.000001873 -0.000011823 -0.000001056 34 O : -0.000016017 -0.000013384 0.000012620 35 O : -0.000003495 -0.000009911 0.000006906 36 O : -0.000011948 -0.000005822 0.000000518 37 C : -0.000003960 -0.000001868 -0.000003045 38 H : 0.000000566 -0.000001032 0.000001980 39 H : 0.000000745 0.000000604 0.000000407 40 H : 0.000003325 -0.000002033 0.000001070 41 C : -0.000004024 0.000006689 -0.000003220 42 H : 0.000002327 -0.000000921 0.000000112 43 H : 0.000001012 -0.000003896 0.000000343 44 H : 0.000000792 -0.000004265 -0.000001500 45 O : -0.000014279 -0.000002741 -0.000001418 46 O : -0.000044508 0.000000821 0.000006004 47 O : -0.000021888 -0.000045482 0.000024245 48 C : 0.000016439 0.000009010 -0.000006790 49 C : 0.000001159 -0.000010767 0.000011997 50 C : -0.000012610 0.000005111 -0.000005187 51 C : 0.000009941 -0.000000545 -0.000006906 52 C : 0.000009212 -0.000003154 0.000009805 53 C : -0.000011105 0.000002880 0.000012769 54 H : -0.000000327 -0.000000303 -0.000000001 55 H : 0.000002349 0.000000591 -0.000001938 56 H : 0.000003191 0.000001429 0.000000723 57 H : -0.000001837 0.000000351 -0.000003930 58 H : -0.000001100 -0.000002358 -0.000004053 59 C : -0.000000911 0.000003004 -0.000001323 60 C : -0.000007189 0.000002980 0.000002963 61 C : -0.000010701 -0.000013536 0.000003445 62 C : 0.000014099 0.000017348 0.000005477 63 C : 0.000008363 -0.000000497 -0.000003419 64 C : -0.000004741 -0.000006748 0.000000464 65 H : -0.000002123 0.000000409 -0.000001122 66 H : 0.000007127 -0.000001404 0.000000160 67 H : 0.000007983 0.000010730 -0.000000872 68 H : -0.000005644 0.000001805 0.000000879 69 H : -0.000000626 0.000000056 0.000001271 70 C : -0.000000755 -0.000003923 -0.000002481 71 C : -0.000000852 0.000001411 0.000003363 72 C : 0.000000643 -0.000001590 -0.000002762 73 C : 0.000006577 0.000000684 -0.000000468 74 C : -0.000001656 0.000000601 0.000006684 75 C : 0.000001087 -0.000003149 0.000003255 76 H : 0.000000100 -0.000007615 0.000000968 77 H : -0.000000879 0.000000146 0.000000835 78 H : -0.000000761 -0.000000284 -0.000000261 79 H : -0.000001139 0.000003046 0.000000747 80 H : -0.000000749 0.000001520 0.000000494 Difference to translation invariance: : 0.0000000130 0.0000000015 -0.0000000037 Difference to rotation invariance: : 0.0004187491 0.0000093996 0.0002748163 Norm of the Cartesian gradient ... 0.0053301723 RMS gradient ... 0.0003440611 MAX gradient ... 0.0026293976 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (4-process run) ---------------------------------------------------------------------------- Number of atoms ... 80 Central differences ... used Translation invariance ... used Number of displacements ... 480 - 6 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >freq_init.lastscf Integral program output ... >freq_init.lastint Gradient program output ... >freq_init.lastgrad Dipole moment program output ... >freq_init.lastmom List of participating nodes ... freq_init.hostnames << Calculating gradient on displaced geometry 4 (of 474) >> << Calculating gradient on displaced geometry 2 (of 474) >> << Calculating gradient on displaced geometry 1 (of 474) >> << Calculating gradient on displaced geometry 3 (of 474) >> << Calculating gradient on displaced geometry 5 (of 474) >> << Calculating gradient on displaced geometry 6 (of 474) >> << Calculating gradient on displaced geometry 7 (of 474) >> << Calculating gradient on displaced geometry 8 (of 474) >> << Calculating gradient on displaced geometry 9 (of 474) >> << Calculating gradient on displaced geometry 10 (of 474) >> << Calculating gradient on displaced geometry 11 (of 474) >> << Calculating gradient on displaced geometry 12 (of 474) >> 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Calculating gradient on displaced geometry 399 (of 474) >> << Calculating gradient on displaced geometry 400 (of 474) >> << Calculating gradient on displaced geometry 402 (of 474) >> << Calculating gradient on displaced geometry 401 (of 474) >> << Calculating gradient on displaced geometry 403 (of 474) >> << Calculating gradient on displaced geometry 404 (of 474) >> << Calculating gradient on displaced geometry 405 (of 474) >> << Calculating gradient on displaced geometry 406 (of 474) >> << Calculating gradient on displaced geometry 407 (of 474) >> << Calculating gradient on displaced geometry 408 (of 474) >> << Calculating gradient on displaced geometry 410 (of 474) >> << Calculating gradient on displaced geometry 409 (of 474) >> << Calculating gradient on displaced geometry 411 (of 474) >> << Calculating gradient on displaced geometry 412 (of 474) >> << Calculating gradient on displaced geometry 414 (of 474) >> << Calculating gradient on displaced geometry 413 (of 474) >> << Calculating gradient on displaced geometry 415 (of 474) >> << Calculating gradient on displaced geometry 416 (of 474) >> << Calculating gradient on displaced geometry 417 (of 474) >> << Calculating gradient on displaced geometry 418 (of 474) >> << Calculating gradient on displaced geometry 419 (of 474) >> << Calculating gradient on displaced geometry 420 (of 474) >> << Calculating gradient on displaced geometry 421 (of 474) >> << Calculating gradient on displaced geometry 422 (of 474) >> << Calculating gradient on displaced geometry 423 (of 474) >> << Calculating gradient on displaced geometry 424 (of 474) >> << Calculating gradient on displaced geometry 425 (of 474) >> << Calculating gradient on displaced geometry 426 (of 474) >> << Calculating gradient on displaced geometry 427 (of 474) >> << Calculating gradient on displaced geometry 428 (of 474) >> << Calculating gradient on displaced geometry 429 (of 474) >> << Calculating gradient on displaced geometry 430 (of 474) >> << Calculating gradient on displaced geometry 431 (of 474) >> << Calculating gradient on displaced geometry 432 (of 474) >> << Calculating gradient on displaced geometry 433 (of 474) >> << Calculating gradient on displaced geometry 434 (of 474) >> << Calculating gradient on displaced geometry 435 (of 474) >> << Calculating gradient on displaced geometry 436 (of 474) >> << Calculating gradient on displaced geometry 437 (of 474) >> << Calculating gradient on displaced geometry 438 (of 474) >> << Calculating gradient on displaced geometry 439 (of 474) >> << Calculating gradient on displaced geometry 440 (of 474) >> << Calculating gradient on displaced geometry 441 (of 474) >> << Calculating gradient on displaced geometry 442 (of 474) >> << Calculating gradient on displaced geometry 443 (of 474) >> << Calculating gradient on displaced geometry 444 (of 474) >> << Calculating gradient on displaced geometry 445 (of 474) >> << Calculating gradient on displaced geometry 446 (of 474) >> << Calculating gradient on displaced geometry 447 (of 474) >> << Calculating gradient on displaced geometry 448 (of 474) >> << Calculating gradient on displaced geometry 449 (of 474) >> << Calculating gradient on displaced geometry 451 (of 474) >> << Calculating gradient on displaced geometry 450 (of 474) >> << Calculating gradient on displaced geometry 452 (of 474) >> << Calculating gradient on displaced geometry 453 (of 474) >> << Calculating gradient on displaced geometry 455 (of 474) >> << Calculating gradient on displaced geometry 454 (of 474) >> << Calculating gradient on displaced geometry 456 (of 474) >> << Calculating gradient on displaced geometry 457 (of 474) >> << Calculating gradient on displaced geometry 458 (of 474) >> << Calculating gradient on displaced geometry 459 (of 474) >> << Calculating gradient on displaced geometry 460 (of 474) >> << Calculating gradient on displaced geometry 461 (of 474) >> << Calculating gradient on displaced geometry 463 (of 474) >> << Calculating gradient on displaced geometry 462 (of 474) >> << Calculating gradient on displaced geometry 464 (of 474) >> << Calculating gradient on displaced geometry 465 (of 474) >> << Calculating gradient on displaced geometry 466 (of 474) >> << Calculating gradient on displaced geometry 467 (of 474) >> << Calculating gradient on displaced geometry 468 (of 474) >> << Calculating gradient on displaced geometry 469 (of 474) >> << Calculating gradient on displaced geometry 470 (of 474) >> << Calculating gradient on displaced geometry 471 (of 474) >> << Calculating gradient on displaced geometry 472 (of 474) >> << Calculating gradient on displaced geometry 473 (of 474) >> << Calculating gradient on displaced geometry 474 (of 474) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -360.67 cm**-1 ***imaginary mode*** 7: -91.21 cm**-1 ***imaginary mode*** 8: 10.19 cm**-1 9: 17.77 cm**-1 10: 20.52 cm**-1 11: 23.32 cm**-1 12: 26.76 cm**-1 13: 28.02 cm**-1 14: 31.47 cm**-1 15: 36.37 cm**-1 16: 39.28 cm**-1 17: 44.49 cm**-1 18: 47.84 cm**-1 19: 52.29 cm**-1 20: 56.01 cm**-1 21: 60.26 cm**-1 22: 67.24 cm**-1 23: 78.10 cm**-1 24: 81.43 cm**-1 25: 84.69 cm**-1 26: 88.22 cm**-1 27: 98.70 cm**-1 28: 110.70 cm**-1 29: 136.02 cm**-1 30: 141.64 cm**-1 31: 146.83 cm**-1 32: 149.83 cm**-1 33: 152.48 cm**-1 34: 153.87 cm**-1 35: 162.89 cm**-1 36: 168.65 cm**-1 37: 182.42 cm**-1 38: 195.18 cm**-1 39: 197.97 cm**-1 40: 206.94 cm**-1 41: 212.89 cm**-1 42: 218.99 cm**-1 43: 226.89 cm**-1 44: 239.04 cm**-1 45: 248.03 cm**-1 46: 266.28 cm**-1 47: 281.29 cm**-1 48: 294.81 cm**-1 49: 316.83 cm**-1 50: 320.99 cm**-1 51: 330.10 cm**-1 52: 340.69 cm**-1 53: 349.70 cm**-1 54: 358.87 cm**-1 55: 378.49 cm**-1 56: 404.73 cm**-1 57: 421.42 cm**-1 58: 424.17 cm**-1 59: 425.70 cm**-1 60: 431.23 cm**-1 61: 434.51 cm**-1 62: 435.13 cm**-1 63: 443.85 cm**-1 64: 450.14 cm**-1 65: 466.93 cm**-1 66: 471.28 cm**-1 67: 496.06 cm**-1 68: 513.12 cm**-1 69: 516.83 cm**-1 70: 524.28 cm**-1 71: 557.03 cm**-1 72: 564.34 cm**-1 73: 575.78 cm**-1 74: 592.72 cm**-1 75: 609.27 cm**-1 76: 612.97 cm**-1 77: 624.76 cm**-1 78: 625.67 cm**-1 79: 631.89 cm**-1 80: 646.98 cm**-1 81: 700.39 cm**-1 82: 709.22 cm**-1 83: 713.74 cm**-1 84: 715.53 cm**-1 85: 730.41 cm**-1 86: 748.08 cm**-1 87: 771.21 cm**-1 88: 771.74 cm**-1 89: 773.73 cm**-1 90: 782.59 cm**-1 91: 798.52 cm**-1 92: 808.77 cm**-1 93: 814.58 cm**-1 94: 838.50 cm**-1 95: 851.07 cm**-1 96: 852.36 cm**-1 97: 860.26 cm**-1 98: 864.89 cm**-1 99: 888.17 cm**-1 100: 894.73 cm**-1 101: 909.11 cm**-1 102: 921.32 cm**-1 103: 931.12 cm**-1 104: 936.43 cm**-1 105: 939.39 cm**-1 106: 954.19 cm**-1 107: 954.70 cm**-1 108: 957.78 cm**-1 109: 966.71 cm**-1 110: 979.55 cm**-1 111: 980.88 cm**-1 112: 985.40 cm**-1 113: 1004.01 cm**-1 114: 1005.27 cm**-1 115: 1010.35 cm**-1 116: 1011.11 cm**-1 117: 1020.37 cm**-1 118: 1022.27 cm**-1 119: 1023.09 cm**-1 120: 1024.13 cm**-1 121: 1026.63 cm**-1 122: 1030.14 cm**-1 123: 1033.58 cm**-1 124: 1036.85 cm**-1 125: 1038.85 cm**-1 126: 1048.94 cm**-1 127: 1050.56 cm**-1 128: 1051.30 cm**-1 129: 1056.69 cm**-1 130: 1063.92 cm**-1 131: 1074.66 cm**-1 132: 1082.74 cm**-1 133: 1098.09 cm**-1 134: 1098.12 cm**-1 135: 1104.63 cm**-1 136: 1105.71 cm**-1 137: 1132.82 cm**-1 138: 1151.19 cm**-1 139: 1159.87 cm**-1 140: 1168.11 cm**-1 141: 1168.31 cm**-1 142: 1168.92 cm**-1 143: 1170.91 cm**-1 144: 1173.65 cm**-1 145: 1177.68 cm**-1 146: 1180.56 cm**-1 147: 1188.71 cm**-1 148: 1201.34 cm**-1 149: 1206.19 cm**-1 150: 1207.02 cm**-1 151: 1210.22 cm**-1 152: 1216.33 cm**-1 153: 1230.76 cm**-1 154: 1239.18 cm**-1 155: 1248.20 cm**-1 156: 1282.16 cm**-1 157: 1297.02 cm**-1 158: 1298.21 cm**-1 159: 1305.50 cm**-1 160: 1307.62 cm**-1 161: 1309.03 cm**-1 162: 1309.94 cm**-1 163: 1314.49 cm**-1 164: 1334.10 cm**-1 165: 1336.44 cm**-1 166: 1338.93 cm**-1 167: 1347.25 cm**-1 168: 1354.63 cm**-1 169: 1368.94 cm**-1 170: 1390.61 cm**-1 171: 1398.35 cm**-1 172: 1419.36 cm**-1 173: 1445.51 cm**-1 174: 1446.26 cm**-1 175: 1455.73 cm**-1 176: 1463.11 cm**-1 177: 1466.03 cm**-1 178: 1468.11 cm**-1 179: 1471.30 cm**-1 180: 1471.49 cm**-1 181: 1476.75 cm**-1 182: 1477.05 cm**-1 183: 1481.67 cm**-1 184: 1482.64 cm**-1 185: 1489.54 cm**-1 186: 1492.60 cm**-1 187: 1494.95 cm**-1 188: 1499.52 cm**-1 189: 1526.62 cm**-1 190: 1528.64 cm**-1 191: 1533.77 cm**-1 192: 1537.30 cm**-1 193: 1594.64 cm**-1 194: 1627.39 cm**-1 195: 1660.70 cm**-1 196: 1662.92 cm**-1 197: 1666.54 cm**-1 198: 1667.58 cm**-1 199: 1671.53 cm**-1 200: 1674.75 cm**-1 201: 1774.42 cm**-1 202: 1801.22 cm**-1 203: 3037.09 cm**-1 204: 3047.56 cm**-1 205: 3062.31 cm**-1 206: 3078.74 cm**-1 207: 3078.97 cm**-1 208: 3083.67 cm**-1 209: 3098.90 cm**-1 210: 3107.33 cm**-1 211: 3117.90 cm**-1 212: 3139.37 cm**-1 213: 3141.17 cm**-1 214: 3145.42 cm**-1 215: 3158.37 cm**-1 216: 3158.59 cm**-1 217: 3167.79 cm**-1 218: 3170.06 cm**-1 219: 3176.04 cm**-1 220: 3187.54 cm**-1 221: 3188.78 cm**-1 222: 3191.34 cm**-1 223: 3191.48 cm**-1 224: 3193.08 cm**-1 225: 3193.94 cm**-1 226: 3193.96 cm**-1 227: 3195.93 cm**-1 228: 3198.40 cm**-1 229: 3201.15 cm**-1 230: 3204.79 cm**-1 231: 3204.84 cm**-1 232: 3210.87 cm**-1 233: 3211.27 cm**-1 234: 3211.64 cm**-1 235: 3215.65 cm**-1 236: 3217.71 cm**-1 237: 3219.18 cm**-1 238: 3225.38 cm**-1 239: 3268.23 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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0.000000 ( 0.000000 0.000000 0.000000) 103: 931.12 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 104: 936.43 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 105: 939.39 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 106: 954.19 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 107: 954.70 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 108: 957.78 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 109: 966.71 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 110: 979.55 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 111: 980.88 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 112: 985.40 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 113: 1004.01 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 114: 1005.27 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 115: 1010.35 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 116: 1011.11 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 117: 1020.37 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 118: 1022.27 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 119: 1023.09 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 120: 1024.13 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 121: 1026.63 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 122: 1030.14 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 123: 1033.58 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 124: 1036.85 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 125: 1038.85 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 126: 1048.94 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 127: 1050.56 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 128: 1051.30 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 129: 1056.69 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 130: 1063.92 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 131: 1074.66 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 132: 1082.74 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 133: 1098.09 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 134: 1098.12 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 135: 1104.63 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 136: 1105.71 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 137: 1132.82 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 138: 1151.19 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 139: 1159.87 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 140: 1168.11 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 141: 1168.31 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 142: 1168.92 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 143: 1170.91 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 144: 1173.65 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 145: 1177.68 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 146: 1180.56 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 147: 1188.71 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 148: 1201.34 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 149: 1206.19 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 150: 1207.02 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 151: 1210.22 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 152: 1216.33 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 153: 1230.76 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 154: 1239.18 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 155: 1248.20 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 156: 1282.16 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 157: 1297.02 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 158: 1298.21 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 159: 1305.50 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 160: 1307.62 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 161: 1309.03 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 162: 1309.94 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 163: 1314.49 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 164: 1334.10 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 165: 1336.44 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 166: 1338.93 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 167: 1347.25 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 168: 1354.63 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 169: 1368.94 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 170: 1390.61 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 171: 1398.35 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 172: 1419.36 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 173: 1445.51 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 174: 1446.26 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 175: 1455.73 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 176: 1463.11 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 177: 1466.03 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 178: 1468.11 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 179: 1471.30 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 180: 1471.49 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 181: 1476.75 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 182: 1477.05 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 183: 1481.67 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 184: 1482.64 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 185: 1489.54 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 186: 1492.60 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 187: 1494.95 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 188: 1499.52 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 189: 1526.62 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 190: 1528.64 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 191: 1533.77 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 192: 1537.30 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 193: 1594.64 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 194: 1627.39 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 195: 1660.70 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 196: 1662.92 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 197: 1666.54 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 198: 1667.58 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 199: 1671.53 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 200: 1674.75 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 201: 1774.42 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 202: 1801.22 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 203: 3037.09 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 204: 3047.56 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 205: 3062.31 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 206: 3078.74 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 207: 3078.97 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 208: 3083.67 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 209: 3098.90 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 210: 3107.33 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 211: 3117.90 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 212: 3139.37 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 213: 3141.17 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 214: 3145.42 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 215: 3158.37 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 216: 3158.59 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 217: 3167.79 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 218: 3170.06 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 219: 3176.04 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 220: 3187.54 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 221: 3188.78 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 222: 3191.34 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 223: 3191.48 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 224: 3193.08 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 225: 3193.94 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 226: 3193.96 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 227: 3195.93 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 228: 3198.40 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 229: 3201.15 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 230: 3204.79 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 231: 3204.84 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 232: 3210.87 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 233: 3211.27 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 234: 3211.64 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 235: 3215.65 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 236: 3217.71 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 237: 3219.18 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 238: 3225.38 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 239: 3268.23 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 8 The total number of vibrations considered is 232 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 785.60 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 10.19 E(vib) ... 0.58 freq. 17.77 E(vib) ... 0.57 freq. 20.52 E(vib) ... 0.56 freq. 23.32 E(vib) ... 0.56 freq. 26.76 E(vib) ... 0.56 freq. 28.02 E(vib) ... 0.55 freq. 31.47 E(vib) ... 0.55 freq. 36.37 E(vib) ... 0.54 freq. 39.28 E(vib) ... 0.54 freq. 44.49 E(vib) ... 0.53 freq. 47.84 E(vib) ... 0.53 freq. 52.29 E(vib) ... 0.52 freq. 56.01 E(vib) ... 0.52 freq. 60.26 E(vib) ... 0.51 freq. 67.24 E(vib) ... 0.50 freq. 78.10 E(vib) ... 0.49 freq. 81.43 E(vib) ... 0.48 freq. 84.69 E(vib) ... 0.48 freq. 88.22 E(vib) ... 0.48 freq. 98.70 E(vib) ... 0.46 freq. 110.70 E(vib) ... 0.45 freq. 136.02 E(vib) ... 0.42 freq. 141.64 E(vib) ... 0.41 freq. 146.83 E(vib) ... 0.41 freq. 149.83 E(vib) ... 0.40 freq. 152.48 E(vib) ... 0.40 freq. 153.87 E(vib) ... 0.40 freq. 162.89 E(vib) ... 0.39 freq. 168.65 E(vib) ... 0.38 freq. 182.42 E(vib) ... 0.37 freq. 195.18 E(vib) ... 0.36 freq. 197.97 E(vib) ... 0.35 freq. 206.94 E(vib) ... 0.35 freq. 212.89 E(vib) ... 0.34 freq. 218.99 E(vib) ... 0.33 freq. 226.89 E(vib) ... 0.33 freq. 239.04 E(vib) ... 0.32 freq. 248.03 E(vib) ... 0.31 freq. 266.28 E(vib) ... 0.29 freq. 281.29 E(vib) ... 0.28 freq. 294.81 E(vib) ... 0.27 freq. 316.83 E(vib) ... 0.25 freq. 320.99 E(vib) ... 0.25 freq. 330.10 E(vib) ... 0.24 freq. 340.69 E(vib) ... 0.23 freq. 349.70 E(vib) ... 0.23 freq. 358.87 E(vib) ... 0.22 freq. 378.49 E(vib) ... 0.21 freq. 404.73 E(vib) ... 0.19 freq. 421.42 E(vib) ... 0.18 freq. 424.17 E(vib) ... 0.18 freq. 425.70 E(vib) ... 0.18 freq. 431.23 E(vib) ... 0.18 freq. 434.51 E(vib) ... 0.17 freq. 435.13 E(vib) ... 0.17 freq. 443.85 E(vib) ... 0.17 freq. 450.14 E(vib) ... 0.17 freq. 466.93 E(vib) ... 0.16 freq. 471.28 E(vib) ... 0.15 freq. 496.06 E(vib) ... 0.14 freq. 513.12 E(vib) ... 0.13 freq. 516.83 E(vib) ... 0.13 freq. 524.28 E(vib) ... 0.13 freq. 557.03 E(vib) ... 0.12 freq. 564.34 E(vib) ... 0.11 freq. 575.78 E(vib) ... 0.11 freq. 592.72 E(vib) ... 0.10 freq. 609.27 E(vib) ... 0.10 freq. 612.97 E(vib) ... 0.10 freq. 624.76 E(vib) ... 0.09 freq. 625.67 E(vib) ... 0.09 freq. 631.89 E(vib) ... 0.09 freq. 646.98 E(vib) ... 0.09 freq. 700.39 E(vib) ... 0.07 freq. 709.22 E(vib) ... 0.07 freq. 713.74 E(vib) ... 0.07 freq. 715.53 E(vib) ... 0.07 freq. 730.41 E(vib) ... 0.06 freq. 748.08 E(vib) ... 0.06 freq. 771.21 E(vib) ... 0.05 freq. 771.74 E(vib) ... 0.05 freq. 773.73 E(vib) ... 0.05 freq. 782.59 E(vib) ... 0.05 freq. 798.52 E(vib) ... 0.05 freq. 808.77 E(vib) ... 0.05 freq. 814.58 E(vib) ... 0.05 freq. 838.50 E(vib) ... 0.04 freq. 851.07 E(vib) ... 0.04 freq. 852.36 E(vib) ... 0.04 freq. 860.26 E(vib) ... 0.04 freq. 864.89 E(vib) ... 0.04 freq. 888.17 E(vib) ... 0.04 freq. 894.73 E(vib) ... 0.03 freq. 909.11 E(vib) ... 0.03 freq. 921.32 E(vib) ... 0.03 freq. 931.12 E(vib) ... 0.03 freq. 936.43 E(vib) ... 0.03 freq. 939.39 E(vib) ... 0.03 freq. 954.19 E(vib) ... 0.03 freq. 954.70 E(vib) ... 0.03 freq. 957.78 E(vib) ... 0.03 freq. 966.71 E(vib) ... 0.03 freq. 979.55 E(vib) ... 0.03 freq. 980.88 E(vib) ... 0.02 freq. 985.40 E(vib) ... 0.02 freq. 1004.01 E(vib) ... 0.02 freq. 1005.27 E(vib) ... 0.02 freq. 1010.35 E(vib) ... 0.02 freq. 1011.11 E(vib) ... 0.02 freq. 1020.37 E(vib) ... 0.02 freq. 1022.27 E(vib) ... 0.02 freq. 1023.09 E(vib) ... 0.02 freq. 1024.13 E(vib) ... 0.02 freq. 1026.63 E(vib) ... 0.02 freq. 1030.14 E(vib) ... 0.02 freq. 1033.58 E(vib) ... 0.02 freq. 1036.85 E(vib) ... 0.02 freq. 1038.85 E(vib) ... 0.02 freq. 1048.94 E(vib) ... 0.02 freq. 1050.56 E(vib) ... 0.02 freq. 1051.30 E(vib) ... 0.02 freq. 1056.69 E(vib) ... 0.02 freq. 1063.92 E(vib) ... 0.02 freq. 1074.66 E(vib) ... 0.02 freq. 1082.74 E(vib) ... 0.02 freq. 1098.09 E(vib) ... 0.02 freq. 1098.12 E(vib) ... 0.02 freq. 1104.63 E(vib) ... 0.02 freq. 1105.71 E(vib) ... 0.02 freq. 1132.82 E(vib) ... 0.01 freq. 1151.19 E(vib) ... 0.01 freq. 1159.87 E(vib) ... 0.01 freq. 1168.11 E(vib) ... 0.01 freq. 1168.31 E(vib) ... 0.01 freq. 1168.92 E(vib) ... 0.01 freq. 1170.91 E(vib) ... 0.01 freq. 1173.65 E(vib) ... 0.01 freq. 1177.68 E(vib) ... 0.01 freq. 1180.56 E(vib) ... 0.01 freq. 1188.71 E(vib) ... 0.01 freq. 1201.34 E(vib) ... 0.01 freq. 1206.19 E(vib) ... 0.01 freq. 1207.02 E(vib) ... 0.01 freq. 1210.22 E(vib) ... 0.01 freq. 1216.33 E(vib) ... 0.01 freq. 1230.76 E(vib) ... 0.01 freq. 1239.18 E(vib) ... 0.01 freq. 1248.20 E(vib) ... 0.01 freq. 1282.16 E(vib) ... 0.01 freq. 1297.02 E(vib) ... 0.01 freq. 1298.21 E(vib) ... 0.01 freq. 1305.50 E(vib) ... 0.01 freq. 1307.62 E(vib) ... 0.01 freq. 1309.03 E(vib) ... 0.01 freq. 1309.94 E(vib) ... 0.01 freq. 1314.49 E(vib) ... 0.01 freq. 1334.10 E(vib) ... 0.01 freq. 1336.44 E(vib) ... 0.01 freq. 1338.93 E(vib) ... 0.01 freq. 1347.25 E(vib) ... 0.01 freq. 1354.63 E(vib) ... 0.01 freq. 1368.94 E(vib) ... 0.01 freq. 1390.61 E(vib) ... 0.00 freq. 1398.35 E(vib) ... 0.00 freq. 1419.36 E(vib) ... 0.00 freq. 1445.51 E(vib) ... 0.00 freq. 1446.26 E(vib) ... 0.00 freq. 1455.73 E(vib) ... 0.00 freq. 1463.11 E(vib) ... 0.00 freq. 1466.03 E(vib) ... 0.00 freq. 1468.11 E(vib) ... 0.00 freq. 1471.30 E(vib) ... 0.00 freq. 1471.49 E(vib) ... 0.00 freq. 1476.75 E(vib) ... 0.00 freq. 1477.05 E(vib) ... 0.00 freq. 1481.67 E(vib) ... 0.00 freq. 1482.64 E(vib) ... 0.00 freq. 1489.54 E(vib) ... 0.00 freq. 1492.60 E(vib) ... 0.00 freq. 1494.95 E(vib) ... 0.00 freq. 1499.52 E(vib) ... 0.00 freq. 1526.62 E(vib) ... 0.00 freq. 1528.64 E(vib) ... 0.00 freq. 1533.77 E(vib) ... 0.00 freq. 1537.30 E(vib) ... 0.00 freq. 1594.64 E(vib) ... 0.00 freq. 1627.39 E(vib) ... 0.00 freq. 1660.70 E(vib) ... 0.00 freq. 1662.92 E(vib) ... 0.00 freq. 1666.54 E(vib) ... 0.00 freq. 1667.58 E(vib) ... 0.00 freq. 1671.53 E(vib) ... 0.00 freq. 1674.75 E(vib) ... 0.00 freq. 1774.42 E(vib) ... 0.00 freq. 1801.22 E(vib) ... 0.00 freq. 3037.09 E(vib) ... 0.00 freq. 3047.56 E(vib) ... 0.00 freq. 3062.31 E(vib) ... 0.00 freq. 3078.74 E(vib) ... 0.00 freq. 3078.97 E(vib) ... 0.00 freq. 3083.67 E(vib) ... 0.00 freq. 3098.90 E(vib) ... 0.00 freq. 3107.33 E(vib) ... 0.00 freq. 3117.90 E(vib) ... 0.00 freq. 3139.37 E(vib) ... 0.00 freq. 3141.17 E(vib) ... 0.00 freq. 3145.42 E(vib) ... 0.00 freq. 3158.37 E(vib) ... 0.00 freq. 3158.59 E(vib) ... 0.00 freq. 3167.79 E(vib) ... 0.00 freq. 3170.06 E(vib) ... 0.00 freq. 3176.04 E(vib) ... 0.00 freq. 3187.54 E(vib) ... 0.00 freq. 3188.78 E(vib) ... 0.00 freq. 3191.34 E(vib) ... 0.00 freq. 3191.48 E(vib) ... 0.00 freq. 3193.08 E(vib) ... 0.00 freq. 3193.94 E(vib) ... 0.00 freq. 3193.96 E(vib) ... 0.00 freq. 3195.93 E(vib) ... 0.00 freq. 3198.40 E(vib) ... 0.00 freq. 3201.15 E(vib) ... 0.00 freq. 3204.79 E(vib) ... 0.00 freq. 3204.84 E(vib) ... 0.00 freq. 3210.87 E(vib) ... 0.00 freq. 3211.27 E(vib) ... 0.00 freq. 3211.64 E(vib) ... 0.00 freq. 3215.65 E(vib) ... 0.00 freq. 3217.71 E(vib) ... 0.00 freq. 3219.18 E(vib) ... 0.00 freq. 3225.38 E(vib) ... 0.00 freq. 3268.23 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -2321.42869498 Eh Zero point energy ... 0.64182232 Eh 402.75 kcal/mol Thermal vibrational correction ... 0.04037916 Eh 25.34 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -2320.74366096 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.04321170 Eh 27.12 kcal/mol Non-thermal (ZPE) correction 0.64182232 Eh 402.75 kcal/mol ----------------------------------------------------------------------- Total correction 0.68503402 Eh 429.86 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -2320.74366096 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2320.74271675 Eh WARNING (ORCA/SYM): The number of Z matrix atoms does not agree with the number of centers in the basis set. The point group will therefore be determined without considering basis set information. Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.003457 0.001686 0.001566 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.07449773 Eh 46.75 kcal/mol Rotational entropy ... 0.01825011 Eh 11.45 kcal/mol Translational entropy ... 0.02179058 Eh 13.67 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.11453842 Eh 71.87 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01825011 Eh 11.45 kcal/mol| | sn= 2 | S(rot)= 0.01759566 Eh 11.04 kcal/mol| | sn= 3 | S(rot)= 0.01721283 Eh 10.80 kcal/mol| | sn= 4 | S(rot)= 0.01694120 Eh 10.63 kcal/mol| | sn= 5 | S(rot)= 0.01673051 Eh 10.50 kcal/mol| | sn= 6 | S(rot)= 0.01655837 Eh 10.39 kcal/mol| | sn= 7 | S(rot)= 0.01641282 Eh 10.30 kcal/mol| | sn= 8 | S(rot)= 0.01628675 Eh 10.22 kcal/mol| | sn= 9 | S(rot)= 0.01617554 Eh 10.15 kcal/mol| | sn=10 | S(rot)= 0.01607606 Eh 10.09 kcal/mol| | sn=11 | S(rot)= 0.01598607 Eh 10.03 kcal/mol| | sn=12 | S(rot)= 0.01590391 Eh 9.98 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01142423 Eh 7.17 kcal/mol| | Cinfv | S(rot)= 0.01207869 Eh 7.58 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -2320.74271675 Eh Total entropy correction ... -0.11453842 Eh -71.87 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -2320.85725517 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.57143981 Eh 358.58 kcal/mol -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file freq_init.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. 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.70019 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. 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 ... 467.067 sec (= 7.784 min) Numerical frequency calculation ... 434.346 sec (= 7.239 min) 93.0 % External energy and gradient ... 32.722 sec (= 0.545 min) 7.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 7 minutes 46 seconds 362 msec