***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.3 - RELEASE - With contributions from (in alphabetic order): 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 : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids 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: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines Shared memory : Shared parallel matrices ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: 6-31G** H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972). Note: He and Ne are unpublished basis sets taken from the Gaussian program. Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975). Na - Ar : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982). K - Zn : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = E:/orca_work/CYSC2023/PCBM/pcbm_orca_spe.inp | 1> ! RKS B3LYP 6-31G** def2/J Normalprint Printbasis PrintMOs PAL8 | 2> | 3> | 4> %plots | 5> dim1 100 | 6> dim2 100 | 7> dim3 100 | 8> Format Gaussian_Cube | 9> ElDens("electrondensity"); | 10> end | 11> | 12> !AIM | 13> | 14> * xyz 0 1 | 15> C 0.30541545182215 -2.43512940277950 1.24024329438523 | 16> C 0.71530032906185 -2.31563906933685 -0.12816104063178 | 17> C 1.48294994367994 -1.06553123214726 -0.28286865391674 | 18> C 1.27046526451852 -0.33461594408775 0.98124503155558 | 19> C 0.64868425531597 -1.21741451758020 1.92239767821802 | 20> C -0.17300695920300 -0.73027775227992 2.93139464672787 | 21> C -0.43996604503243 0.67672208602512 3.00241136603125 | 22> C 0.12819561497368 1.52890791831544 2.06117450087257 | 23> C 0.99618445236943 1.01573443360073 1.03496640859331 | 24> C 0.73646291067152 1.77297507389573 -0.18284828815142 | 25> C 0.76062880941278 1.15650390095028 -1.41610290380020 | 26> C 1.20007655430649 -0.23911614466165 -1.61104930219786 | 27> C 0.20133482002722 -0.82315147293303 -2.52653012021093 | 28> C -0.35461341409622 -2.07246790228431 -2.33838898470205 | 29> C -0.09330805447870 -2.83095100013090 -1.12043898276565 | 30> C -1.30381550820892 -3.52678355535874 -0.77291660186677 | 31> C -2.30643463151474 -3.21509617989681 -1.75836670233972 | 32> C -1.72063842645489 -2.31646983232342 -2.71886416412098 | 33> C -2.49436215983384 -1.30198809239492 -3.27213845567767 | 34> C -1.92685368887998 0.00394188821663 -3.44170930460211 | 35> C -0.61318253566608 0.23302783073193 -3.05109355996846 | 36> C -0.26841083276182 1.45040454447944 -2.36884175692485 | 37> C -1.24955199446718 2.39714952325793 -2.10070375081936 | 38> C -1.25959565623119 3.05743137388301 -0.82793164297340 | 39> C -0.28793494022663 2.73873541574684 0.11503003154452 | 40> C -0.66145126234989 2.59350363703553 1.49827100707243 | 41> C -1.98222861939783 2.76579816828227 1.88817788562737 | 42> C -2.57152255549568 1.87307009670589 2.85512457864506 | 43> C -1.81327405072395 0.84792511450726 3.40276292572314 | 44> C -2.39325149637960 -0.46118084348288 3.57904650454517 | 45> C -3.70744452829000 -0.69600825631210 3.19813473993270 | 46> C -4.49365259719024 0.37010313094550 2.63079550265273 | 47> C -3.93621243728386 1.63090494628063 2.46426537537069 | 48> C -4.19422975863327 2.37986445513804 1.25893267177447 | 49> C -2.98874453686564 3.08420408253284 0.90599740753663 | 50> C -2.63307681246786 3.22829795416164 -0.42759381226147 | 51> C -3.47175303349931 2.67022690149516 -1.46016069498409 | 52> C -2.61436951801135 2.15631452047989 -2.49780186800302 | 53> C -2.94696915205277 0.98178706535580 -3.15635515990798 | 54> C -4.15071716106714 0.27221466182271 -2.80504410007282 | 55> C -3.87048077133150 -1.14096962326391 -2.87770342256540 | 56> C -4.43030975230723 -2.00677659428297 -1.94873604424565 | 57> C -3.63418922877239 -3.06721625315465 -1.38244662594812 | 58> C -4.01320612811100 -3.21813589993027 0.00047004130505 | 59> C -5.03372874707065 -2.24457108204631 0.29121548843570 | 60> C -5.29171746749549 -1.49555242688462 -0.91413417992633 | 61> C -5.55907147701543 -0.13490701663679 -0.84208521272502 | 62> C -4.97748175687479 0.76585489851948 -1.80493559768843 | 63> C -4.63163927089198 1.98722207650213 -1.12001521913703 | 64> C -5.00000818180125 1.83993978857023 0.26534011598025 | 65> C -5.57473996707945 0.52931338360618 0.43704439761722 | 66> C -5.32636890976800 -0.19149437484271 1.59701277518364 | 67> C -5.05271083722906 -1.60476920697183 1.52338427418347 | 68> C -4.05313460033103 -1.91743263031946 2.51321401869025 | 69> C -3.07201341320532 -2.85927740435416 2.23431888297066 | 70> C -3.05052786718298 -3.52151685942549 0.95292743331543 | 71> C -1.67446796817791 -3.68321128904266 0.55840636623268 | 72> C -0.84994339310971 -3.12341711428372 1.58949488788672 | 73> C -1.70843446839136 -2.61396802197133 2.62966773563882 | 74> C -1.37614931930997 -1.43942896540066 3.28841891711365 | 75> C 2.56328950764809 -0.78212466120907 -1.28497942170937 | 76> C 3.09208572441236 -1.94067280915049 -2.11112083430020 | 77> C 3.60093954866871 0.21934287886638 -0.88962795169702 | 78> C 4.23504170294710 0.13689385642084 0.34282099964976 | 79> C 5.20969706014298 1.05638040209073 0.68652136652502 | 80> C 5.55761310713237 2.06384401404135 -0.19684110625608 | 81> C 4.92801156208651 2.15017488592080 -1.42695988269399 | 82> C 3.95357033538745 1.23171056579447 -1.77259670994352 | 83> H 5.69767186309193 0.98554750384404 1.64719464716360 | 84> H 6.31739180716658 2.78205450300694 0.07355444529289 | 85> H 3.96398583411718 -0.64807163659202 1.03345931787239 | 86> H 3.45757345665147 1.29939399324645 -2.73049195532369 | 87> H 5.19536673490086 2.93573377564496 -2.11819193962100 | 88> C 3.94992408799392 -2.87946565742238 -1.26600463353069 | 89> H 3.68791158646425 -1.53662153648084 -2.93369373471280 | 90> H 2.25752378415590 -2.49785030777310 -2.53963849939961 | 91> H 3.36386027697078 -3.25465898556818 -0.42489052242330 | 92> C 4.45398060145393 -4.06088725744030 -2.08645008340954 | 93> H 4.80338733756564 -2.33597174741549 -0.85727670104672 | 94> H 5.04611012302306 -3.72293943862386 -2.93925604391246 | 95> H 3.61739173124915 -4.64277209951075 -2.48075786050748 | 96> C 5.31139233180839 -4.98947114571392 -1.25707189144271 | 97> O 5.50871776276792 -4.89415408539948 -0.07614919848166 | 98> O 5.83702987403041 -5.95609076237351 -2.02174072061782 | 99> C 6.66168253139486 -6.90487273559481 -1.35761840561852 |100> H 7.05917201066780 -7.55627155239879 -2.13144149732634 |101> H 6.07444558728266 -7.47868090781428 -0.63796599806417 |102> H 7.47003961487918 -6.39819196263787 -0.82694592269168 |103> |104> ** ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.305415 -2.435129 1.240243 C 0.715300 -2.315639 -0.128161 C 1.482950 -1.065531 -0.282869 C 1.270465 -0.334616 0.981245 C 0.648684 -1.217415 1.922398 C -0.173007 -0.730278 2.931395 C -0.439966 0.676722 3.002411 C 0.128196 1.528908 2.061175 C 0.996184 1.015734 1.034966 C 0.736463 1.772975 -0.182848 C 0.760629 1.156504 -1.416103 C 1.200077 -0.239116 -1.611049 C 0.201335 -0.823151 -2.526530 C -0.354613 -2.072468 -2.338389 C -0.093308 -2.830951 -1.120439 C -1.303816 -3.526784 -0.772917 C -2.306435 -3.215096 -1.758367 C -1.720638 -2.316470 -2.718864 C -2.494362 -1.301988 -3.272138 C -1.926854 0.003942 -3.441709 C -0.613183 0.233028 -3.051094 C -0.268411 1.450405 -2.368842 C -1.249552 2.397150 -2.100704 C -1.259596 3.057431 -0.827932 C -0.287935 2.738735 0.115030 C -0.661451 2.593504 1.498271 C -1.982229 2.765798 1.888178 C -2.571523 1.873070 2.855125 C -1.813274 0.847925 3.402763 C -2.393251 -0.461181 3.579047 C -3.707445 -0.696008 3.198135 C -4.493653 0.370103 2.630796 C -3.936212 1.630905 2.464265 C -4.194230 2.379864 1.258933 C -2.988745 3.084204 0.905997 C -2.633077 3.228298 -0.427594 C -3.471753 2.670227 -1.460161 C -2.614370 2.156315 -2.497802 C -2.946969 0.981787 -3.156355 C -4.150717 0.272215 -2.805044 C -3.870481 -1.140970 -2.877703 C -4.430310 -2.006777 -1.948736 C -3.634189 -3.067216 -1.382447 C -4.013206 -3.218136 0.000470 C -5.033729 -2.244571 0.291215 C -5.291717 -1.495552 -0.914134 C -5.559071 -0.134907 -0.842085 C -4.977482 0.765855 -1.804936 C -4.631639 1.987222 -1.120015 C -5.000008 1.839940 0.265340 C -5.574740 0.529313 0.437044 C -5.326369 -0.191494 1.597013 C -5.052711 -1.604769 1.523384 C -4.053135 -1.917433 2.513214 C -3.072013 -2.859277 2.234319 C -3.050528 -3.521517 0.952927 C -1.674468 -3.683211 0.558406 C -0.849943 -3.123417 1.589495 C -1.708434 -2.613968 2.629668 C -1.376149 -1.439429 3.288419 C 2.563290 -0.782125 -1.284979 C 3.092086 -1.940673 -2.111121 C 3.600940 0.219343 -0.889628 C 4.235042 0.136894 0.342821 C 5.209697 1.056380 0.686521 C 5.557613 2.063844 -0.196841 C 4.928012 2.150175 -1.426960 C 3.953570 1.231711 -1.772597 H 5.697672 0.985548 1.647195 H 6.317392 2.782055 0.073554 H 3.963986 -0.648072 1.033459 H 3.457573 1.299394 -2.730492 H 5.195367 2.935734 -2.118192 C 3.949924 -2.879466 -1.266005 H 3.687912 -1.536622 -2.933694 H 2.257524 -2.497850 -2.539638 H 3.363860 -3.254659 -0.424891 C 4.453981 -4.060887 -2.086450 H 4.803387 -2.335972 -0.857277 H 5.046110 -3.722939 -2.939256 H 3.617392 -4.642772 -2.480758 C 5.311392 -4.989471 -1.257072 O 5.508718 -4.894154 -0.076149 O 5.837030 -5.956091 -2.021741 C 6.661683 -6.904873 -1.357618 H 7.059172 -7.556272 -2.131441 H 6.074446 -7.478681 -0.637966 H 7.470040 -6.398192 -0.826946 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.577152 -4.601728 2.343720 1 C 6.0000 0 12.011 1.351722 -4.375924 -0.242189 2 C 6.0000 0 12.011 2.802369 -2.013562 -0.534544 3 C 6.0000 0 12.011 2.400831 -0.632332 1.854284 4 C 6.0000 0 12.011 1.225836 -2.300580 3.632805 5 C 6.0000 0 12.011 -0.326936 -1.380025 5.539533 6 C 6.0000 0 12.011 -0.831415 1.278819 5.673735 7 C 6.0000 0 12.011 0.242255 2.889217 3.895055 8 C 6.0000 0 12.011 1.882516 1.919460 1.955803 9 C 6.0000 0 12.011 1.391713 3.350437 -0.345533 10 C 6.0000 0 12.011 1.437380 2.185476 -2.676047 11 C 6.0000 0 12.011 2.267816 -0.451864 -3.044442 12 C 6.0000 0 12.011 0.380468 -1.555531 -4.774450 13 C 6.0000 0 12.011 -0.670122 -3.916397 -4.418915 14 C 6.0000 0 12.011 -0.176327 -5.349722 -2.117323 15 C 6.0000 0 12.011 -2.463854 -6.664655 -1.460601 16 C 6.0000 0 12.011 -4.358530 -6.075651 -3.322832 17 C 6.0000 0 12.011 -3.251535 -4.377494 -5.137909 18 C 6.0000 0 12.011 -4.713661 -2.460401 -6.183446 19 C 6.0000 0 12.011 -3.641226 0.007449 -6.503888 20 C 6.0000 0 12.011 -1.158747 0.440359 -5.765731 21 C 6.0000 0 12.011 -0.507223 2.740867 -4.476462 22 C 6.0000 0 12.011 -2.361311 4.529956 -3.969755 23 C 6.0000 0 12.011 -2.380291 5.777708 -1.564564 24 C 6.0000 0 12.011 -0.544118 5.175460 0.217375 25 C 6.0000 0 12.011 -1.249962 4.901012 2.831322 26 C 6.0000 0 12.011 -3.745869 5.226601 3.568139 27 C 6.0000 0 12.011 -4.859473 3.539590 5.395404 28 C 6.0000 0 12.011 -3.426591 1.602346 6.430290 29 C 6.0000 0 12.011 -4.522590 -0.871505 6.763418 30 C 6.0000 0 12.011 -7.006055 -1.315265 6.043599 31 C 6.0000 0 12.011 -8.491773 0.699394 4.971483 32 C 6.0000 0 12.011 -7.438364 3.081964 4.656787 33 C 6.0000 0 12.011 -7.925946 4.497292 2.379038 34 C 6.0000 0 12.011 -5.647909 5.828301 1.712087 35 C 6.0000 0 12.011 -4.975794 6.100599 -0.808035 36 C 6.0000 0 12.011 -6.560662 5.045998 -2.759304 37 C 6.0000 0 12.011 -4.940442 4.074844 -4.720161 38 C 6.0000 0 12.011 -5.568965 1.855309 -5.964647 39 C 6.0000 0 12.011 -7.843719 0.514411 -5.300765 40 C 6.0000 0 12.011 -7.314149 -2.156120 -5.438071 41 C 6.0000 0 12.011 -8.372072 -3.792258 -3.682577 42 C 6.0000 0 12.011 -6.867622 -5.796199 -2.612446 43 C 6.0000 0 12.011 -7.583861 -6.081396 0.000888 44 C 6.0000 0 12.011 -9.512369 -4.241625 0.550318 45 C 6.0000 0 12.011 -9.999897 -2.826185 -1.727463 46 C 6.0000 0 12.011 -10.505123 -0.254937 -1.591310 47 C 6.0000 0 12.011 -9.406077 1.447256 -3.410834 48 C 6.0000 0 12.011 -8.752530 3.755305 -2.116522 49 C 6.0000 0 12.011 -9.448646 3.476982 0.501420 50 C 6.0000 0 12.011 -10.534732 1.000257 0.825894 51 C 6.0000 0 12.011 -10.065379 -0.361872 3.017917 52 C 6.0000 0 12.011 -9.548240 -3.032574 2.878779 53 C 6.0000 0 12.011 -7.659314 -3.623423 4.749286 54 C 6.0000 0 12.011 -5.805264 -5.403251 4.222251 55 C 6.0000 0 12.011 -5.764662 -6.654702 1.800772 56 C 6.0000 0 12.011 -3.164286 -6.960261 1.055235 57 C 6.0000 0 12.011 -1.606160 -5.902403 3.003710 58 C 6.0000 0 12.011 -3.228473 -4.939684 4.969352 59 C 6.0000 0 12.011 -2.600545 -2.720127 6.214211 60 C 6.0000 0 12.011 4.843915 -1.478001 -2.428259 61 C 6.0000 0 12.011 5.843195 -3.667340 -3.989440 62 C 6.0000 0 12.011 6.804790 0.414498 -1.681153 63 C 6.0000 0 12.011 8.003069 0.258692 0.647838 64 C 6.0000 0 12.011 9.844901 1.996270 1.297337 65 C 6.0000 0 12.011 10.502367 3.900100 -0.371976 66 C 6.0000 0 12.011 9.312592 4.063242 -2.696563 67 C 6.0000 0 12.011 7.471165 2.327596 -3.349722 68 H 1.0000 0 1.008 10.767039 1.862415 3.112747 69 H 1.0000 0 1.008 11.938140 5.257321 0.138998 70 H 1.0000 0 1.008 7.490848 -1.224678 1.952955 71 H 1.0000 0 1.008 6.533867 2.455499 -5.159882 72 H 1.0000 0 1.008 9.817820 5.547733 -4.002803 73 C 6.0000 0 12.011 7.464275 -5.441402 -2.392402 74 H 1.0000 0 1.008 6.969143 -2.903794 -5.543878 75 H 1.0000 0 1.008 4.266102 -4.720253 -4.799221 76 H 1.0000 0 1.008 6.356775 -6.150414 -0.802927 77 C 6.0000 0 12.011 8.416804 -7.673965 -3.942819 78 H 1.0000 0 1.008 9.077087 -4.414347 -1.620018 79 H 1.0000 0 1.008 9.535766 -7.035336 -5.554389 80 H 1.0000 0 1.008 6.835880 -8.773568 -4.687953 81 C 6.0000 0 12.011 10.037077 -9.428734 -2.375522 82 O 8.0000 0 15.999 10.409968 -9.248611 -0.143901 83 O 8.0000 0 15.999 11.030388 -11.255380 -3.820536 84 C 6.0000 0 12.011 12.588756 -13.048318 -2.565527 85 H 1.0000 0 1.008 13.339902 -14.279284 -4.027841 86 H 1.0000 0 1.008 11.479039 -14.132659 -1.205581 87 H 1.0000 0 1.008 14.116329 -12.090831 -1.562701 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.433462234058 0.00000000 0.00000000 C 2 1 0 1.475123717196 108.63648377 0.00000000 C 3 2 1 1.475591510885 104.77325107 348.92380251 C 4 3 2 1.432380273909 108.66971450 11.16022312 C 5 4 3 1.389443616196 121.18334612 208.06590850 C 6 5 4 1.433861594757 119.34726970 2.20267953 C 7 6 5 1.391026671560 119.44547368 359.97333907 C 4 3 2 1.378971389401 123.16639989 223.94568703 C 9 4 3 1.457374798102 120.77719303 7.66646277 C 10 9 4 1.378962524782 120.79161698 359.92760078 C 11 10 9 1.476100853754 123.09374583 352.46773077 C 12 11 10 1.475360106757 104.75541909 135.81867092 C 13 12 11 1.380314118794 123.11810510 224.39870133 C 2 1 3 1.379858477669 119.19509150 211.94708070 C 15 2 1 1.438847818804 119.99517895 357.45212115 C 16 15 2 1.439967370104 108.40986302 143.60250313 C 14 13 12 1.438861577222 119.98838514 145.91565176 C 18 14 13 1.390659576582 120.64401248 359.73698202 C 19 18 14 1.433971147433 119.42055144 358.93698708 C 20 19 18 1.389529750599 119.41005288 0.04431886 C 11 10 9 1.432833380295 119.36610331 136.06908497 C 22 11 10 1.389554613663 121.23448121 3.45253032 C 23 22 11 1.433883480593 119.33880826 357.75334043 C 24 23 22 1.390995463820 119.42859541 0.00000000 C 8 7 6 1.440057838601 119.56605070 138.30700113 C 26 8 7 1.387863684348 120.25156369 359.76646371 C 27 26 8 1.441948910343 120.03038051 359.67356142 C 28 27 26 1.387721437719 119.91307748 0.49182199 C 29 28 27 1.442639298951 119.92749756 221.88613266 C 30 29 28 1.388287078150 120.03532063 0.16161624 C 31 30 29 1.441037968897 119.95688515 359.78000131 C 32 31 30 1.388557896784 119.99629595 0.06158365 C 33 32 31 1.442338452092 119.99336952 138.39352931 C 34 33 32 1.440087577671 108.00095602 217.31934715 C 35 34 33 1.387706062371 120.05647650 142.88125354 C 36 35 34 1.442572518400 119.91358607 359.92878732 C 37 36 35 1.440802426405 107.90977205 217.51344119 C 38 37 36 1.387021880752 120.08506951 142.44150528 C 39 38 37 1.440805929272 120.10621662 0.00000000 C 19 18 14 1.440558355520 120.27091090 221.25363698 C 41 19 18 1.387807835757 119.92683783 359.55478157 C 17 16 15 1.387846045895 120.25349666 216.40408495 C 43 17 16 1.441835309019 120.00882368 0.35295333 C 44 43 17 1.440079090001 108.00906501 142.12735509 C 42 41 19 1.440060560800 120.04858463 138.05745101 C 46 42 41 1.388533453868 120.02155797 359.76228589 C 40 39 38 1.388321791484 119.87243954 359.95948215 C 37 36 35 1.388355364954 120.04327091 359.85320752 C 34 33 32 1.388532923535 119.99225254 0.00000000 C 50 34 33 1.441367600139 119.98177799 359.79736339 C 51 50 34 1.388084523256 120.02528160 0.19951349 C 45 44 43 1.388505194685 120.02412553 217.66364409 C 53 45 44 1.441066963323 120.00516285 359.83326321 C 54 53 45 1.388327360147 119.96002109 359.95355464 C 44 43 17 1.387791239432 119.92070557 359.50233650 C 16 15 2 1.390781696506 120.65107422 0.25225561 C 1 2 3 1.389449786762 121.26589034 151.68356147 C 55 54 53 1.440772343964 119.88100418 138.10958584 C 59 55 54 1.387050300027 120.08104809 0.03617648 C 3 2 1 1.500559511933 127.21164915 151.92744088 C 61 3 2 1.518014783709 118.04070583 350.22860107 C 61 3 2 1.495311882617 116.71334704 207.83139045 C 63 61 3 1.388457345776 120.78602885 48.81872965 C 64 63 61 1.383307093587 120.18901434 178.87952490 C 65 64 63 1.384325743268 120.15080559 0.00000000 C 66 65 64 1.384573338292 119.86951465 0.00000000 C 67 66 65 1.382959590150 120.06870311 0.00000000 H 65 64 63 1.079828625255 119.72549870 179.96838177 H 66 65 64 1.079909132188 120.06994142 179.88728660 H 64 63 61 1.080103419051 119.74358684 358.83582426 H 68 67 66 1.080813236035 120.21616197 179.73759608 H 67 66 65 1.079992275055 120.09402044 179.89123009 C 62 61 3 1.526905387639 111.32933645 287.86782166 H 62 61 3 1.093111186170 108.49988448 167.02086513 H 62 61 3 1.091131424897 109.69526018 49.17368302 H 74 62 61 1.091656434956 109.64271320 57.89208197 C 74 62 61 1.524126209333 111.37349149 178.64104411 H 74 62 61 1.091257839091 109.90626648 299.80561633 H 78 74 62 1.091835200397 111.09335352 58.87596048 H 78 74 62 1.092679976142 110.72208930 299.69056112 C 78 74 62 1.511717929450 111.61595435 179.63726278 O 82 78 74 1.201083292050 125.72236582 5.29938265 O 82 78 74 1.339912955164 110.64217576 185.30008762 C 84 82 78 1.421723491853 116.25645197 180.36200709 H 85 84 82 1.086793670356 106.23237223 184.38521174 H 85 84 82 1.091788731731 110.28301949 64.55823055 H 85 84 82 1.091686706083 110.29389740 304.39740876 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.708851045688 0.00000000 0.00000000 C 2 1 0 2.787579839153 108.63648377 0.00000000 C 3 2 1 2.788463841112 104.77325107 348.92380251 C 4 3 2 2.706806437320 108.66971450 11.16022312 C 5 4 3 2.625667913135 121.18334612 208.06590850 C 6 5 4 2.709605728038 119.34726970 2.20267953 C 7 6 5 2.628659454228 119.44547368 359.97333907 C 4 3 2 2.605878272481 123.16639989 223.94568703 C 9 4 3 2.754039242892 120.77719303 7.66646277 C 10 9 4 2.605861520779 120.79161698 359.92760078 C 11 10 9 2.789426359643 123.09374583 352.46773077 C 12 11 10 2.788026550684 104.75541909 135.81867092 C 13 12 11 2.608415663306 123.11810510 224.39870133 C 2 1 3 2.607554626365 119.19509150 211.94708070 C 15 2 1 2.719028325929 119.99517895 357.45212115 C 16 15 2 2.721143971279 108.40986302 143.60250313 C 14 13 12 2.719054325572 119.98838514 145.91565176 C 18 14 13 2.627965745255 120.64401248 359.73698202 C 19 18 14 2.709812752593 119.42055144 358.93698708 C 20 19 18 2.625830683568 119.41005288 0.04431886 C 11 10 9 2.707662684298 119.36610331 136.06908497 C 22 11 10 2.625877667950 121.23448121 3.45253032 C 23 22 11 2.709647086274 119.33880826 357.75334043 C 24 23 22 2.628600480147 119.42859541 0.00000000 C 8 7 6 2.721314931963 119.56605070 138.30700113 C 26 8 7 2.622682274633 120.25156369 359.76646371 C 27 26 8 2.724888539655 120.03038051 359.67356142 C 28 27 26 2.622413467461 119.91307748 0.49182199 C 29 28 27 2.726193185049 119.92749756 221.88613266 C 30 29 28 2.623482372965 120.03532063 0.16161624 C 31 30 29 2.723167109797 119.95688515 359.78000131 C 32 31 30 2.623994146016 119.99629595 0.06158365 C 33 32 31 2.725624666878 119.99336952 138.39352931 C 34 33 32 2.721371130660 108.00095602 217.31934715 C 35 34 33 2.622384412264 120.05647650 142.88125354 C 36 35 34 2.726066988097 119.91358607 359.92878732 C 37 36 35 2.722721998995 107.90977205 217.51344119 C 38 37 36 2.621091496377 120.08506951 142.44150528 C 39 38 37 2.722728618453 120.10621662 0.00000000 C 19 18 14 2.722260771864 120.27091090 221.25363698 C 41 19 18 2.622576736090 119.92683783 359.55478157 C 17 16 15 2.622648942787 120.25349666 216.40408495 C 43 17 16 2.724673864264 120.00882368 0.35295333 C 44 43 17 2.721355091288 108.00906501 142.12735509 C 42 41 19 2.721320076173 120.04858463 138.05745101 C 46 42 41 2.623947955598 120.02155797 359.76228589 C 40 39 38 2.623547971659 119.87243954 359.95948215 C 37 36 35 2.623611416323 120.04327091 359.85320752 C 34 33 32 2.623946953414 119.99225254 0.00000000 C 50 34 33 2.723790022570 119.98177799 359.79736339 C 51 50 34 2.623099599689 120.02528160 0.19951349 C 45 44 43 2.623894553481 120.02412553 217.66364409 C 53 45 44 2.723221901322 120.00516285 359.83326321 C 54 53 45 2.623558494907 119.96002109 359.95355464 C 44 43 17 2.622545373581 119.92070557 359.50233650 C 16 15 2 2.628196518466 120.65107422 0.25225561 C 1 2 3 2.625679573816 121.26589034 151.68356147 C 55 54 53 2.722665151419 119.88100418 138.10958584 C 59 55 54 2.621145201024 120.08104809 0.03617648 C 3 2 1 2.835646525203 127.21164915 151.92744088 C 61 3 2 2.868632208454 118.04070583 350.22860107 C 61 3 2 2.825729942944 116.71334704 207.83139045 C 63 61 3 2.623804132147 120.78602885 48.81872965 C 64 63 61 2.614071565990 120.18901434 178.87952490 C 65 64 63 2.615996534914 120.15080559 0.00000000 C 66 65 64 2.616464421701 119.86951465 0.00000000 C 67 66 65 2.613414879663 120.06870311 0.00000000 H 65 64 63 2.040580373301 119.72549870 179.96838177 H 66 65 64 2.040732509356 120.06994142 179.88728660 H 64 63 61 2.041099658318 119.74358684 358.83582426 H 68 67 66 2.042441018024 120.21616197 179.73759608 H 67 66 65 2.040889626605 120.09402044 179.89123009 C 62 61 3 2.885433015047 111.32933645 287.86782166 H 62 61 3 2.065680775786 108.49988448 167.02086513 H 62 61 3 2.061939569171 109.69526018 49.17368302 H 74 62 61 2.062931694399 109.64271320 57.89208197 C 74 62 61 2.880181129172 111.37349149 178.64104411 H 74 62 61 2.062178457376 109.90626648 299.80561633 H 78 74 62 2.063269512125 111.09335352 58.87596048 H 78 74 62 2.064865906928 110.72208930 299.69056112 C 78 74 62 2.856732878399 111.61595435 179.63726278 O 82 78 74 2.269718486002 125.72236582 5.29938265 O 82 78 74 2.532068528553 110.64217576 185.30008762 C 84 82 78 2.686668037765 116.25645197 180.36200709 H 85 84 82 2.053742401053 106.23237223 184.38521174 H 85 84 82 2.063181699073 110.28301949 64.55823055 H 85 84 82 2.062988898540 110.29389740 304.39740876 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 3 Type O : 10s4p1d contracted to 3s2p1d pattern {631/31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 Atom 54C basis set group => 1 Atom 55C basis set group => 1 Atom 56C basis set group => 1 Atom 57C basis set group => 1 Atom 58C basis set group => 1 Atom 59C basis set group => 1 Atom 60C basis set group => 1 Atom 61C basis set group => 1 Atom 62C basis set group => 1 Atom 63C basis set group => 1 Atom 64C basis set group => 1 Atom 65C basis set group => 1 Atom 66C basis set group => 1 Atom 67C basis set group => 1 Atom 68H basis set group => 2 Atom 69H basis set group => 2 Atom 70H basis set group => 2 Atom 71H basis set group => 2 Atom 72H basis set group => 2 Atom 73C basis set group => 1 Atom 74H basis set group => 2 Atom 75H basis set group => 2 Atom 76H basis set group => 2 Atom 77C basis set group => 1 Atom 78H basis set group => 2 Atom 79H basis set group => 2 Atom 80H basis set group => 2 Atom 81C basis set group => 1 Atom 82O basis set group => 3 Atom 83O basis set group => 3 Atom 84C basis set group => 1 Atom 85H basis set group => 2 Atom 86H basis set group => 2 Atom 87H basis set group => 2 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 18.7311370000 0.0334945995 2 2.8253937000 0.2347269467 3 0.6401217000 0.8137573184 S 1 1 0.1612778000 1.0000000000 P 1 1 1.1000000000 1.0000000000 end; # Basis set for element : C NewGTO C S 6 1 3047.5249000000 0.0018347002 2 457.3695100000 0.0140373012 3 103.9486900000 0.0688426061 4 29.2101550000 0.2321844206 5 9.2866630000 0.4679413416 6 3.1639270000 0.3623120322 S 3 1 7.8682724000 -0.1193324086 2 1.8812885000 -0.1608542116 3 0.5442493000 1.1434564826 P 3 1 7.8682724000 0.0689990956 2 1.8812885000 0.3164239798 3 0.5442493000 0.7443082524 S 1 1 0.1687144000 1.0000000000 P 1 1 0.1687144000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 5484.6717000000 0.0018310998 2 825.2349500000 0.0139500985 3 188.0469600000 0.0684450927 4 52.9645000000 0.2327142753 5 16.8975700000 0.4701929501 6 5.7996353000 0.3585208619 S 3 1 15.5396160000 -0.1107775038 2 3.5999336000 -0.1480263051 3 1.0137618000 1.1307670390 P 3 1 15.5396160000 0.0708742995 2 3.5999336000 0.3397527978 3 1.0137618000 0.7271585953 S 1 1 0.2700058000 1.0000000000 P 1 1 0.2700058000 1.0000000000 D 1 1 0.8000000000 1.0000000000 end; --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 Atom 54C basis set group => 1 Atom 55C basis set group => 1 Atom 56C basis set group => 1 Atom 57C basis set group => 1 Atom 58C basis set group => 1 Atom 59C basis set group => 1 Atom 60C basis set group => 1 Atom 61C basis set group => 1 Atom 62C basis set group => 1 Atom 63C basis set group => 1 Atom 64C basis set group => 1 Atom 65C basis set group => 1 Atom 66C basis set group => 1 Atom 67C basis set group => 1 Atom 68H basis set group => 2 Atom 69H basis set group => 2 Atom 70H basis set group => 2 Atom 71H basis set group => 2 Atom 72H basis set group => 2 Atom 73C basis set group => 1 Atom 74H basis set group => 2 Atom 75H basis set group => 2 Atom 76H basis set group => 2 Atom 77C basis set group => 1 Atom 78H basis set group => 2 Atom 79H basis set group => 2 Atom 80H basis set group => 2 Atom 81C basis set group => 1 Atom 82O basis set group => 3 Atom 83O basis set group => 3 Atom 84C basis set group => 1 Atom 85H basis set group => 2 Atom 86H basis set group => 2 Atom 87H basis set group => 2 ------------------------------------- AUXILIARY/J BASIS SET IN INPUT FORMAT ------------------------------------- # Auxiliary/J basis set for element : H NewAuxJGTO H S 3 1 15.6752927000 0.1007184237 2 3.6063578000 0.3404257499 3 1.2080016000 0.6491996172 S 1 1 0.4726794000 1.0000000000 S 1 1 0.2018100000 1.0000000000 P 2 1 2.0281365000 0.5596620919 2 0.5358730000 0.5596620919 D 1 1 2.2165124000 1.0000000000 end; # Auxiliary/J basis set for element : C NewAuxJGTO C S 7 1 1861.0916331000 0.0134602335 2 642.9939764000 0.0299160374 3 235.1105725000 0.1008649584 4 90.7028894000 0.2370970548 5 36.7794552000 0.3924037254 6 15.6046273000 0.3195862154 7 6.8907294000 0.0530104441 S 1 1 3.1478850000 -1.0000000000 S 1 1 1.4777287000 1.0000000000 S 1 1 0.7076466000 1.0000000000 S 1 1 0.3430122000 1.0000000000 S 1 1 0.1669453000 1.0000000000 P 2 1 13.5472892000 -0.6769313712 2 5.4669419000 -0.3779500978 P 1 1 2.1751721000 1.0000000000 P 1 1 0.8582194000 1.0000000000 P 1 1 0.3376720000 1.0000000000 D 2 1 5.9287253000 -0.3533329857 2 1.9809209000 -0.7456525731 D 1 1 0.8055417000 -1.0000000000 D 1 1 0.3531244000 -1.0000000000 F 2 1 1.6755626000 0.6311076882 2 0.5997536000 0.4968166032 G 1 1 1.0024600000 -1.0000000000 end; # Auxiliary/J basis set for element : O NewAuxJGTO O S 7 1 2876.8216605000 0.0168151159 2 1004.7443032000 0.0340137548 3 369.7579954000 0.1194951309 4 142.9442404000 0.2664627624 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077335 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -1.0000000000 end; Checking for AutoStart: The File: E:/orca_work/CYSC2023/PCBM/pcbm_orca_spe.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... The file does not contain orbitals - skipping AutoStart ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------ Reading SHARK input file E:/orca_work/CYSC2023/PCBM/pcbm_orca_spe.SHARKINP.tmp ... SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=486 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 88 Number of basis functions ... 1106 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3780 # of shells in Aux-J ... 1180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-10 Primitive cut-off ... 1.000000e-11 Primitive pair pre-selection threshold ... 1.000000e-11 Calculating pre-screening integrals ... done ( 0.2 sec) Dimension = 486 Organizing shell pair data ... done ( 0.5 sec) Shell pair information Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 63716 Total number of primitive shell pairs ... 698386 Primitive shell pairs kept ... 181371 la=0 lb=0: 15259 shell pairs la=1 lb=0: 23905 shell pairs la=1 lb=1: 8870 shell pairs la=2 lb=0: 7964 shell pairs la=2 lb=1: 6718 shell pairs la=2 lb=2: 1000 shell pairs Calculating one electron integrals ... done ( 0.2 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 11811.614714968498 Eh SHARK setup successfully completed in 3.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 120.5 MB ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 3780 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... E:/orca_work/CYSC2023/PCBM/pcbm_orca_spe Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 462 Basis Dimension Dim .... 1106 Nuclear Repulsion ENuc .... 11811.6147149685 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 20 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 5.000e-05 Converg. threshold II (energy diff.) .... 1.000e-06 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.836e-04 Time for diagonalization ... 0.382 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.307 sec Total time needed ... 0.692 sec SHARK General Contraction Test: Segmented basis detected -> Pre-screening matrix found on disk - Trying to read with NShells=486 -> Passing Pre-screening matrix on to SHARK ...ok -> Leaving CheckPreScreeningMatrix ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 88 Number of basis functions ... 1106 Number of shells ... 486 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 2 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3780 # of shells in Aux-J ... 1180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 1.000000e-10 Primitive cut-off ... 1.000000e-11 Primitive pair pre-selection threshold ... 1.000000e-11 Time for model grid setup = 2.420 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... -> Generating integrals - -> L=0 0 : 0.598 sec done= 11843922 skipped= 883692 prim-skipped= 0 -> L=1 0 : 1.082 sec done= 18937036 skipped= 963764 prim-skipped= 0 -> L=1 1 : 0.507 sec done= 7244184 skipped= 200956 prim-skipped= 0 -> L=2 0 : 0.413 sec done= 6230926 skipped= 442494 prim-skipped= 0 -> L=2 1 : 0.509 sec done= 5461650 skipped= 199720 prim-skipped= 0 -> L=2 2 : 0.069 sec done= 739342 skipped= 48106 prim-skipped= 0 done ( 3.5 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 1.3 sec) promolecular density results # of electrons = 462.000843309 EX = -391.883687383 EC = -16.232035813 EX+EC = -408.115723195 Transforming the Hamiltonian ... done ( 0.3 sec) Diagonalizing the Hamiltonian ... done ( 0.5 sec) Back transforming the eigenvectors ... done ( 0.3 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 8.4 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 474879 Total number of batches ... 7455 Average number of points per batch ... 63 Average number of grid points per atom ... 5396 Time for grid setup = 11.524 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 59718 Total number of batches ... 982 Average number of points per batch ... 60 Average number of grid points per atom ... 679 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 133618 Total number of batches ... 2143 Average number of points per batch ... 62 Average number of grid points per atom ... 1518 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 292073 Total number of batches ... 4610 Average number of points per batch ... 63 Average number of grid points per atom ... 3319 UseSFitting ... on Time for X-Grid setup = 19.743 sec -------------- SCF ITERATIONS -------------- *** Starting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.191 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.653 sec done= 12563976 ( 69.9%) skipped= 5408571 -> L=1 0: 0.991 sec done= 21549342 ( 77.4%) skipped= 6284169 -> L=1 1: 0.684 sec done= 8991863 ( 88.9%) skipped= 1123097 -> L=2 0: 0.466 sec done= 6341876 ( 67.6%) skipped= 3037644 -> L=2 1: 0.697 sec done= 5788230 ( 74.2%) skipped= 2015110 -> L=2 2: 0.093 sec done= 779285 ( 71.2%) skipped= 315755 -> Aux basis density formed in 3.8 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.6 sec) ndone= 90213555 nskipped1= 10432534 nskipped2= 11658869 J|ps> ... done ( 1.1 sec) ndone=115765514 nskipped1= 10251521 nskipped2= 14826916 J|pp> ... done ( 0.4 sec) ndone= 34950555 nskipped1= 740926 nskipped2= 2806779 J|ds> ... done ( 0.3 sec) ndone= 22793157 nskipped1= 1534485 nskipped2= 2253233 J|dp> ... done ( 0.3 sec) ndone= 14517511 nskipped1= 852830 nskipped2= 842885 J|dd> ... done ( 0.0 sec) ndone= 1458039 nskipped1= 153657 nskipped2= 101225 Coulomb matrix built in 2.9 sec Total time for Split-RI-J ... 7.171 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.851 sec (inner= 2.7) --------------------------------------------------------- ---------------------------- ! ITERATION 0 ! ---------------------------- Total Energy : -2899.648950225324 Eh Energy Change : -2899.648950225324 Eh MAX-DP : 0.095965584142 RMS-DP : 0.000730737755 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 462.00076337 (UP= 231.00038169 DN= 231.00038169) Exchange : -317.73081537 Correlation : -19.09450625 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.264 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.516 sec done= 11437483 ( 63.6%) skipped= 6535064 -> L=1 0: 1.129 sec done= 19807271 ( 71.2%) skipped= 8026240 -> L=1 1: 0.723 sec done= 8104762 ( 80.1%) skipped= 2010198 -> L=2 0: 0.429 sec done= 5791562 ( 61.7%) skipped= 3587958 -> L=2 1: 0.471 sec done= 4993876 ( 64.0%) skipped= 2809464 -> L=2 2: 0.057 sec done= 606625 ( 55.4%) skipped= 488415 -> Aux basis density formed in 3.7 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.5 sec) ndone= 81950562 nskipped1= 17146442 nskipped2= 4219127 J|ps> ... done ( 0.9 sec) ndone=106581406 nskipped1= 18738701 nskipped2= 5172912 J|pp> ... done ( 0.5 sec) ndone= 32850243 nskipped1= 2427775 nskipped2= 1476749 J|ds> ... done ( 0.4 sec) ndone= 20690000 nskipped1= 2930818 nskipped2= 1255116 J|dp> ... done ( 0.3 sec) ndone= 13099272 nskipped1= 1773790 nskipped2= 303942 J|dd> ... done ( 0.0 sec) ndone= 1303002 nskipped1= 263491 nskipped2= 2391 Coulomb matrix built in 2.8 sec Total time for Split-RI-J ... 7.236 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.835 sec (inner= 2.6) --------------------------------------------------------- ---------------------------- ! ITERATION 1 ! ---------------------------- Total Energy : -2900.044441724251 Eh Energy Change : -0.395491498927 Eh MAX-DP : 0.053311908521 RMS-DP : 0.000501008562 Actual Damping : 0.7000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 462.00081212 (UP= 231.00040606 DN= 231.00040606) Exchange : -316.53702439 Correlation : -19.04987929 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.154 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.515 sec done= 11302863 ( 62.9%) skipped= 6669684 -> L=1 0: 1.158 sec done= 19407016 ( 69.7%) skipped= 8426495 -> L=1 1: 0.763 sec done= 8019213 ( 79.3%) skipped= 2095747 -> L=2 0: 0.394 sec done= 5556559 ( 59.2%) skipped= 3822961 -> L=2 1: 0.523 sec done= 4867320 ( 62.4%) skipped= 2936020 -> L=2 2: 0.055 sec done= 570472 ( 52.1%) skipped= 524568 -> Aux basis density formed in 3.8 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.5 sec) ndone= 81315229 nskipped1= 17882220 nskipped2= 4148515 J|ps> ... done ( 1.1 sec) ndone=105668374 nskipped1= 19757364 nskipped2= 5091749 J|pp> ... done ( 0.5 sec) ndone= 32622074 nskipped1= 2676971 nskipped2= 1443883 J|ds> ... done ( 0.5 sec) ndone= 20522581 nskipped1= 3108317 nskipped2= 1234630 J|dp> ... done ( 0.3 sec) ndone= 13005908 nskipped1= 1888242 nskipped2= 309323 J|dd> ... done ( 0.0 sec) ndone= 1291288 nskipped1= 274435 nskipped2= 2037 Coulomb matrix built in 3.2 sec Total time for Split-RI-J ... 7.455 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 3.180 sec (inner= 3.0) --------------------------------------------------------- ***Turning on DIIS*** ---------------------------- ! ITERATION 2 ! ---------------------------- Total Energy : -2900.223468267209 Eh Energy Change : -0.179026542958 Eh MAX-DP : 0.058657374138 RMS-DP : 0.000872589251 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 462.00084828 (UP= 231.00042414 DN= 231.00042414) Exchange : -315.69746989 Correlation : -19.01760516 DIIS-Error : 0.032309930737 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.160 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.508 sec done= 11752022 ( 65.4%) skipped= 6220525 -> L=1 0: 1.173 sec done= 19832595 ( 71.3%) skipped= 8000916 -> L=1 1: 0.775 sec done= 8193718 ( 81.0%) skipped= 1921242 -> L=2 0: 0.439 sec done= 5709997 ( 60.9%) skipped= 3669523 -> L=2 1: 0.507 sec done= 5032802 ( 64.5%) skipped= 2770538 -> L=2 2: 0.066 sec done= 591535 ( 54.0%) skipped= 503505 -> Aux basis density formed in 3.7 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.5 sec) ndone= 83081092 nskipped1= 16555734 nskipped2= 4672403 J|ps> ... done ( 1.0 sec) ndone=108077764 nskipped1= 17881023 nskipped2= 6109690 J|pp> ... done ( 0.6 sec) ndone= 33169300 nskipped1= 2252542 nskipped2= 1649844 J|ds> ... done ( 0.4 sec) ndone= 21045241 nskipped1= 2761765 nskipped2= 1433529 J|dp> ... done ( 0.3 sec) ndone= 13296024 nskipped1= 1685403 nskipped2= 327281 J|dd> ... done ( 0.0 sec) ndone= 1314434 nskipped1= 257848 nskipped2= 4709 Coulomb matrix built in 3.0 sec Total time for Split-RI-J ... 7.156 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.964 sec (inner= 2.8) --------------------------------------------------------- ---------------------------- ! ITERATION 3 ! ---------------------------- Total Energy : -2900.521198724945 Eh Energy Change : -0.297730457736 Eh MAX-DP : 0.038584865836 RMS-DP : 0.000374633141 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 462.00092182 (UP= 231.00046091 DN= 231.00046091) Exchange : -314.25097025 Correlation : -18.96097789 DIIS-Error : 0.047767635493 DIIS coefficients: 0.50617 0.49383 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.157 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.476 sec done= 11135375 ( 62.0%) skipped= 6837172 -> L=1 0: 1.159 sec done= 19294874 ( 69.3%) skipped= 8538637 -> L=1 1: 0.728 sec done= 7901806 ( 78.1%) skipped= 2213154 -> L=2 0: 0.418 sec done= 5601857 ( 59.7%) skipped= 3777663 -> L=2 1: 0.473 sec done= 4819466 ( 61.8%) skipped= 2983874 -> L=2 2: 0.061 sec done= 568392 ( 51.9%) skipped= 526648 -> Aux basis density formed in 3.4 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.5 sec) ndone= 79591925 nskipped1= 19247979 nskipped2= 3894085 J|ps> ... done ( 0.9 sec) ndone=103642634 nskipped1= 21411255 nskipped2= 4619816 J|pp> ... done ( 0.5 sec) ndone= 32085566 nskipped1= 3136653 nskipped2= 1344544 J|ds> ... done ( 0.3 sec) ndone= 20149128 nskipped1= 3393125 nskipped2= 1143295 J|dp> ... done ( 0.3 sec) ndone= 12708944 nskipped1= 2079565 nskipped2= 294227 J|dd> ... done ( 0.0 sec) ndone= 1264476 nskipped1= 297765 nskipped2= 1870 Coulomb matrix built in 2.9 sec Total time for Split-RI-J ... 6.674 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.860 sec (inner= 2.5) --------------------------------------------------------- ---------------------------- ! ITERATION 4 ! ---------------------------- Total Energy : -2900.566288888119 Eh Energy Change : -0.045090163174 Eh MAX-DP : 0.013725009513 RMS-DP : 0.000096584061 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 462.00091025 (UP= 231.00045513 DN= 231.00045513) Exchange : -314.70835568 Correlation : -18.98035457 DIIS-Error : 0.020128002695 DIIS coefficients: 0.19063 0.11730 0.69206 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.159 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.492 sec done= 10255485 ( 57.1%) skipped= 7717062 -> L=1 0: 1.116 sec done= 17818034 ( 64.0%) skipped= 10015477 -> L=1 1: 0.686 sec done= 7489696 ( 74.0%) skipped= 2625264 -> L=2 0: 0.360 sec done= 4970167 ( 53.0%) skipped= 4409353 -> L=2 1: 0.420 sec done= 4442858 ( 56.9%) skipped= 3360482 -> L=2 2: 0.059 sec done= 545740 ( 49.8%) skipped= 549300 -> Aux basis density formed in 3.2 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.4 sec) ndone= 75906329 nskipped1= 21713743 nskipped2= 3013396 J|ps> ... done ( 0.9 sec) ndone= 99405991 nskipped1= 24591471 nskipped2= 3204413 J|pp> ... done ( 0.5 sec) ndone= 30960081 nskipped1= 4010957 nskipped2= 874689 J|ds> ... done ( 0.3 sec) ndone= 19312293 nskipped1= 4008844 nskipped2= 938558 J|dp> ... done ( 0.3 sec) ndone= 12146509 nskipped1= 2401180 nskipped2= 263607 J|dd> ... done ( 0.0 sec) ndone= 1212829 nskipped1= 328268 nskipped2= 382 Coulomb matrix built in 2.6 sec Total time for Split-RI-J ... 6.188 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.570 sec (inner= 2.5) --------------------------------------------------------- ---------------------------- ! ITERATION 5 ! ---------------------------- Total Energy : -2900.569016002067 Eh Energy Change : -0.002727113948 Eh MAX-DP : 0.007180419066 RMS-DP : 0.000029070510 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 462.00090657 (UP= 231.00045328 DN= 231.00045328) Exchange : -314.80990278 Correlation : -18.98423049 DIIS-Error : 0.008011692911 DIIS coefficients: 0.06114 0.02846 0.17234 0.73806 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.169 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.401 sec done= 9052084 ( 50.4%) skipped= 8920463 -> L=1 0: 1.033 sec done= 16577860 ( 59.6%) skipped= 11255651 -> L=1 1: 0.646 sec done= 7040332 ( 69.6%) skipped= 3074628 -> L=2 0: 0.327 sec done= 4188624 ( 44.7%) skipped= 5190896 -> L=2 1: 0.416 sec done= 3896386 ( 49.9%) skipped= 3906954 -> L=2 2: 0.057 sec done= 537456 ( 49.1%) skipped= 557584 -> Aux basis density formed in 3.0 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.4 sec) ndone= 69029958 nskipped1= 26328933 nskipped2= 1934168 J|ps> ... done ( 0.8 sec) ndone= 91768332 nskipped1= 29627649 nskipped2= 2105566 J|pp> ... done ( 0.4 sec) ndone= 28786268 nskipped1= 5420024 nskipped2= 608693 J|ds> ... done ( 0.3 sec) ndone= 17745834 nskipped1= 5039706 nskipped2= 621149 J|dp> ... done ( 0.3 sec) ndone= 11314230 nskipped1= 2922328 nskipped2= 200372 J|dd> ... done ( 0.0 sec) ndone= 1081921 nskipped1= 397276 nskipped2= 90 Coulomb matrix built in 2.3 sec Total time for Split-RI-J ... 5.726 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.332 sec (inner= 2.2) --------------------------------------------------------- ---------------------------- ! ITERATION 6 ! ---------------------------- Total Energy : -2900.569207452010 Eh Energy Change : -0.000191449943 Eh MAX-DP : 0.002472021074 RMS-DP : 0.000009234663 Actual Damping : 0.0000 Actual Level Shift : 0.2500 Eh Int. Num. El. : 462.00090484 (UP= 231.00045242 DN= 231.00045242) Exchange : -314.83494228 Correlation : -18.98490067 DIIS-Error : 0.004205867480 DIIS coefficients: 0.00665 0.00086 -0.02120 0.25132 0.76238 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.140 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.391 sec done= 8325165 ( 46.3%) skipped= 9647382 -> L=1 0: 1.119 sec done= 15062563 ( 54.1%) skipped= 12770948 -> L=1 1: 0.749 sec done= 6687644 ( 66.1%) skipped= 3427316 -> L=2 0: 0.276 sec done= 3863365 ( 41.2%) skipped= 5516155 -> L=2 1: 0.364 sec done= 3602353 ( 46.2%) skipped= 4200987 -> L=2 2: 0.069 sec done= 528516 ( 48.3%) skipped= 566524 -> Aux basis density formed in 3.3 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.4 sec) ndone= 63549204 nskipped1= 30940440 nskipped2= 1387156 J|ps> ... done ( 0.7 sec) ndone= 85371901 nskipped1= 34870570 nskipped2= 1777445 J|pp> ... done ( 0.4 sec) ndone= 27018525 nskipped1= 6867304 nskipped2= 547946 J|ds> ... done ( 0.2 sec) ndone= 16232918 nskipped1= 6298709 nskipped2= 531692 J|dp> ... done ( 0.3 sec) ndone= 10612666 nskipped1= 3483585 nskipped2= 195057 J|dd> ... done ( 0.0 sec) ndone= 965006 nskipped1= 482243 nskipped2= 9 Coulomb matrix built in 2.1 sec Total time for Split-RI-J ... 5.819 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.137 sec (inner= 2.0) --------------------------------------------------------- *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ---------------------------- ! ITERATION 7 ! ---------------------------- Total Energy : -2900.569240727968 Eh Energy Change : -0.000033275958 Eh MAX-DP : 0.000551175753 RMS-DP : 0.000005821566 Orbital gradient : 0.000078943586 Orbital Rotation : 0.000078943586 Actual Damping : 0.0000 Int. Num. El. : 462.00090468 (UP= 231.00045234 DN= 231.00045234) Exchange : -314.83729634 Correlation : -18.98499128 *** Restarting incremental Fock matrix formation *** ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.187 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.538 sec done= 12547864 ( 69.8%) skipped= 5424683 -> L=1 0: 1.320 sec done= 21500358 ( 77.2%) skipped= 6333153 -> L=1 1: 0.834 sec done= 8977920 ( 88.8%) skipped= 1137040 -> L=2 0: 0.456 sec done= 6321332 ( 67.4%) skipped= 3058188 -> L=2 1: 0.528 sec done= 5775870 ( 74.0%) skipped= 2027470 -> L=2 2: 0.082 sec done= 778996 ( 71.1%) skipped= 316044 -> Aux basis density formed in 3.9 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.5 sec) ndone= 90215165 nskipped1= 10449999 nskipped2= 11634787 J|ps> ... done ( 1.0 sec) ndone=115775302 nskipped1= 10293773 nskipped2= 14779593 J|pp> ... done ( 0.7 sec) ndone= 34954614 nskipped1= 723016 nskipped2= 2809873 J|ds> ... done ( 0.4 sec) ndone= 22774567 nskipped1= 1548241 nskipped2= 2253128 J|dp> ... done ( 0.4 sec) ndone= 14524337 nskipped1= 848578 nskipped2= 842883 J|dd> ... done ( 0.1 sec) ndone= 1459120 nskipped1= 151937 nskipped2= 100977 Coulomb matrix built in 3.3 sec Total time for Split-RI-J ... 7.739 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 3.317 sec (inner= 3.0) --------------------------------------------------------- ---------------------------- ! ITERATION 8 ! ---------------------------- Total Energy : -2900.569010959262 Eh Energy Change : 0.000229768706 Eh MAX-DP : 0.000778163339 RMS-DP : 0.000007176976 Orbital gradient : 0.000140247330 Orbital Rotation : 0.000585220176 Actual Damping : 0.0000 Int. Num. El. : 462.00090484 (UP= 231.00045242 DN= 231.00045242) Exchange : -314.83810909 Correlation : -18.98504262 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.129 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.349 sec done= 8174400 ( 45.5%) skipped= 9798147 -> L=1 0: 0.879 sec done= 15054620 ( 54.1%) skipped= 12778891 -> L=1 1: 0.626 sec done= 6836975 ( 67.6%) skipped= 3277985 -> L=2 0: 0.249 sec done= 3847229 ( 41.0%) skipped= 5532291 -> L=2 1: 0.352 sec done= 3638988 ( 46.6%) skipped= 4164352 -> L=2 2: 0.064 sec done= 510961 ( 46.7%) skipped= 584079 -> Aux basis density formed in 2.6 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.4 sec) ndone= 59651507 nskipped1= 32502446 nskipped2= 936219 J|ps> ... done ( 0.7 sec) ndone= 80798150 nskipped1= 36687108 nskipped2= 1069370 J|pp> ... done ( 0.4 sec) ndone= 25672368 nskipped1= 7385467 nskipped2= 333032 J|ds> ... done ( 0.2 sec) ndone= 15088306 nskipped1= 6772257 nskipped2= 278140 J|dp> ... done ( 0.2 sec) ndone= 10099437 nskipped1= 3691995 nskipped2= 87421 J|dd> ... done ( 0.0 sec) ndone= 928466 nskipped1= 501217 nskipped2= 0 Coulomb matrix built in 2.0 sec Total time for Split-RI-J ... 4.976 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.022 sec (inner= 1.9) --------------------------------------------------------- ---------------------------- ! ITERATION 9 ! ---------------------------- Total Energy : -2900.569006436639 Eh Energy Change : 0.000004522623 Eh MAX-DP : 0.000566438632 RMS-DP : 0.000003876612 Orbital gradient : 0.000303401109 Orbital Rotation : 0.000555375454 Actual Damping : 0.0000 Int. Num. El. : 462.00090496 (UP= 231.00045248 DN= 231.00045248) Exchange : -314.83810125 Correlation : -18.98502301 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.137 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.370 sec done= 7572104 ( 42.1%) skipped= 10400443 -> L=1 0: 0.851 sec done= 13916244 ( 50.0%) skipped= 13917267 -> L=1 1: 0.663 sec done= 6453812 ( 63.8%) skipped= 3661148 -> L=2 0: 0.243 sec done= 3615856 ( 38.6%) skipped= 5763664 -> L=2 1: 0.413 sec done= 3523748 ( 45.2%) skipped= 4279592 -> L=2 2: 0.070 sec done= 491390 ( 44.9%) skipped= 603650 -> Aux basis density formed in 2.7 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.3 sec) ndone= 57211812 nskipped1= 34309564 nskipped2= 780919 J|ps> ... done ( 0.7 sec) ndone= 77525054 nskipped1= 39037208 nskipped2= 900487 J|pp> ... done ( 0.4 sec) ndone= 24779131 nskipped1= 8043928 nskipped2= 290410 J|ds> ... done ( 0.3 sec) ndone= 14287560 nskipped1= 7407240 nskipped2= 203409 J|dp> ... done ( 0.2 sec) ndone= 9760339 nskipped1= 3957254 nskipped2= 71415 J|dd> ... done ( 0.0 sec) ndone= 902853 nskipped1= 521567 nskipped2= 0 Coulomb matrix built in 2.2 sec Total time for Split-RI-J ... 5.297 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.156 sec (inner= 2.0) --------------------------------------------------------- ---------------------------- ! ITERATION 10 ! ---------------------------- Total Energy : -2900.569011803535 Eh Energy Change : -0.000005366896 Eh MAX-DP : 0.000306038802 RMS-DP : 0.000001651635 Orbital gradient : 0.000041036121 Orbital Rotation : 0.000165230500 Actual Damping : 0.0000 Int. Num. El. : 462.00090515 (UP= 231.00045258 DN= 231.00045258) Exchange : -314.83814084 Correlation : -18.98503143 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.145 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.307 sec done= 6990137 ( 38.9%) skipped= 10982410 -> L=1 0: 0.782 sec done= 13062963 ( 46.9%) skipped= 14770548 -> L=1 1: 0.577 sec done= 5898571 ( 58.3%) skipped= 4216389 -> L=2 0: 0.261 sec done= 3306748 ( 35.3%) skipped= 6072772 -> L=2 1: 0.334 sec done= 3277636 ( 42.0%) skipped= 4525704 -> L=2 2: 0.057 sec done= 463182 ( 42.3%) skipped= 631858 -> Aux basis density formed in 2.5 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.3 sec) ndone= 54589682 nskipped1= 35912298 nskipped2= 682369 J|ps> ... done ( 0.7 sec) ndone= 74063775 nskipped1= 41051904 nskipped2= 794796 J|pp> ... done ( 0.3 sec) ndone= 23831727 nskipped1= 8604771 nskipped2= 262815 J|ds> ... done ( 0.2 sec) ndone= 13568085 nskipped1= 7877441 nskipped2= 171436 J|dp> ... done ( 0.2 sec) ndone= 9413904 nskipped1= 4167385 nskipped2= 62565 J|dd> ... done ( 0.0 sec) ndone= 883690 nskipped1= 534551 nskipped2= 0 Coulomb matrix built in 2.0 sec Total time for Split-RI-J ... 4.867 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 1.953 sec (inner= 1.8) --------------------------------------------------------- ---------------------------- ! ITERATION 11 ! ---------------------------- Total Energy : -2900.569011756446 Eh Energy Change : 0.000000047088 Eh MAX-DP : 0.000209333133 RMS-DP : 0.000001099124 Orbital gradient : 0.000126119037 Orbital Rotation : 0.000139326032 Actual Damping : 0.0000 Int. Num. El. : 462.00090510 (UP= 231.00045255 DN= 231.00045255) Exchange : -314.83808029 Correlation : -18.98503782 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.134 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.310 sec done= 6625671 ( 36.9%) skipped= 11346876 -> L=1 0: 0.813 sec done= 12528410 ( 45.0%) skipped= 15305101 -> L=1 1: 0.541 sec done= 5708010 ( 56.4%) skipped= 4406950 -> L=2 0: 0.235 sec done= 3170484 ( 33.8%) skipped= 6209036 -> L=2 1: 0.362 sec done= 3147506 ( 40.3%) skipped= 4655834 -> L=2 2: 0.050 sec done= 457462 ( 41.8%) skipped= 637578 -> Aux basis density formed in 2.7 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.4 sec) ndone= 52545051 nskipped1= 37140242 nskipped2= 581753 J|ps> ... done ( 0.7 sec) ndone= 71312780 nskipped1= 42667684 nskipped2= 659742 J|pp> ... done ( 0.4 sec) ndone= 23075396 nskipped1= 9053608 nskipped2= 227593 J|ds> ... done ( 0.2 sec) ndone= 13040704 nskipped1= 8234888 nskipped2= 129915 J|dp> ... done ( 0.2 sec) ndone= 9143467 nskipped1= 4331725 nskipped2= 46295 J|dd> ... done ( 0.0 sec) ndone= 869458 nskipped1= 543286 nskipped2= 0 Coulomb matrix built in 2.1 sec Total time for Split-RI-J ... 5.328 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.103 sec (inner= 1.9) --------------------------------------------------------- ---------------------------- ! ITERATION 12 ! ---------------------------- Total Energy : -2900.569012027779 Eh Energy Change : -0.000000271332 Eh MAX-DP : 0.000065979622 RMS-DP : 0.000000477140 Orbital gradient : 0.000013347692 Orbital Rotation : 0.000053705122 Actual Damping : 0.0000 Int. Num. El. : 462.00090513 (UP= 231.00045256 DN= 231.00045256) Exchange : -314.83813855 Correlation : -18.98503602 ==>> SHARK/AuxDens: NDens=1 Thresh = 1.000000e-10 TCut= 1.000000e-11 Lmax=2 LmaxAux=4 -> Making Hermite density - ok 0.138 sec -> Making Aux-basis density - (lmax=2) -> L=0 0: 0.288 sec done= 6081082 ( 33.8%) skipped= 11891465 -> L=1 0: 0.730 sec done= 11564953 ( 41.6%) skipped= 16268558 -> L=1 1: 0.507 sec done= 5344723 ( 52.8%) skipped= 4770237 -> L=2 0: 0.215 sec done= 2930119 ( 31.2%) skipped= 6449401 -> L=2 1: 0.306 sec done= 2894736 ( 37.1%) skipped= 4908604 -> L=2 2: 0.063 sec done= 444553 ( 40.6%) skipped= 650487 -> Aux basis density formed in 2.3 sec -> Solving linear equations - ok ( 0.1 sec) Auxbasis Hermite Density: P|s> ... 0.000 P|p> ... 0.000 P|d> ... 0.000 P|f> ... 0.000 P|g> ... 0.000 Building the Coulomb matrix: J|ss> ... done ( 0.4 sec) ndone= 49188236 nskipped1= 39377514 nskipped2= 499348 J|ps> ... done ( 0.7 sec) ndone= 66722691 nskipped1= 45611559 nskipped2= 576305 J|pp> ... done ( 0.3 sec) ndone= 21787640 nskipped1= 9866064 nskipped2= 204708 J|ds> ... done ( 0.2 sec) ndone= 12226727 nskipped1= 8819908 nskipped2= 82964 J|dp> ... done ( 0.2 sec) ndone= 8718522 nskipped1= 4605716 nskipped2= 36244 J|dd> ... done ( 0.0 sec) ndone= 849110 nskipped1= 554967 nskipped2= 0 Coulomb matrix built in 2.1 sec Total time for Split-RI-J ... 4.901 sec (0) Prelude ... 0.000 sec (1) Hermite density ... 0.000 sec (2) Aux basis density ... 0.000 sec (inner= 0.0) (3) Linear equation solution ... 0.000 sec (4) J-Matrix construction ... 2.070 sec (inner= 1.8) --------------------------------------------------------- **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Old exchange energy = -79.262741858 Eh New exchange energy = -79.262819737 Eh Exchange energy change after final integration = -0.000077879 Eh Total energy after final integration = -2900.569090025 Eh Final COS-X integration done in = 161.928 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2900.56909002 Eh -78928.49759 eV Components: Nuclear Repulsion : 11811.61471497 Eh 321410.37658 eV Electronic Energy : -14712.18380499 Eh -400338.87417 eV One Electron Energy: -27472.38977031 Eh -747561.73095 eV Two Electron Energy: 12760.20596532 Eh 347222.85679 eV Max COSX asymmetry : 0.00000734 Eh 0.00020 eV Virial components: Potential Energy : -5787.20314965 Eh -157477.80372 eV Kinetic Energy : 2886.63405962 Eh 78549.30613 eV Virial Ratio : 2.00482743 DFT components: N(Alpha) : 231.000452567662 electrons N(Beta) : 231.000452567662 electrons N(Total) : 462.000905135324 electrons E(X) : -314.838138644439 Eh E(C) : -18.985032397466 Eh E(XC) : -333.823171041905 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1788e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 8.8818e-15 Tolerance : 1.0000e-05 Last RMS-Density change ... 3.3955e-17 Tolerance : 1.0000e-06 Last Orbital Gradient ... 2.4011e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 4.0904e-05 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/PCBM/pcbm_orca_spe.gbw) **** **** DENSITY E:/orca_work/CYSC2023/PCBM/pcbm_orca_spe.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (E:/orca_work/CYSC2023/PCBM/pcbm_orca_spe.en.tmp) **** **** THE GBW FILE WAS UPDATED (E:/orca_work/CYSC2023/PCBM/pcbm_orca_spe.gbw) **** **** DENSITY E:/orca_work/CYSC2023/PCBM/pcbm_orca_spe.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.183972 -522.0224 1 2.0000 -19.129573 -520.5422 2 2.0000 -10.305707 -280.4325 3 2.0000 -10.233409 -278.4652 4 2.0000 -10.228505 -278.3318 5 2.0000 -10.228388 -278.3286 6 2.0000 -10.224819 -278.2315 7 2.0000 -10.216517 -278.0056 8 2.0000 -10.216400 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