***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing 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 Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets 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 : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO 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 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, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : 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) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) 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, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- 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 LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 038_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(13-TMC)]2+H Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %MOInp "038_Opt_OH.gbw" | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 2 6 | 14> Fe 0.00813923442878 0.05613861667781 0.17195366863143 newGTO "def2-TZVP" end | 15> O 0.03331482955475 0.03282415822095 1.94598181059347 newGTO "def2-TZVPP" end | 16> H -0.68186651906398 0.00811681638364 2.58945238198825 newGTO "def2-TZVP" end | 17> N 2.12876838126057 -0.00284401284081 -0.31956990739949 newGTO "def2-TZVP" end | 18> N -0.30082302475299 2.07028342453314 -0.53078192252465 newGTO "def2-TZVP" end | 19> N -2.09885278678718 -0.20178442159662 -0.42293473581702 newGTO "def2-TZVP" end | 20> N 0.07596696688336 -1.94368215350159 -0.64799461073334 newGTO "def2-TZVP" end | 21> C -2.99463550935421 -0.06673254158910 0.73326560398915 | 22> C -2.29309987018289 -1.51993989214951 -1.06312080692500 | 23> C -0.99850507776257 -2.01008040344112 -1.65212524731752 | 24> C 1.40203550533094 -2.15920838363998 -1.25477442249099 | 25> C 2.45370184455633 -1.44038793392432 -0.45453222590450 | 26> C 2.91799533229053 0.55111970386366 0.79211365647166 | 27> C -2.29424683566898 0.89428337818439 -1.38933666055235 | 28> C -1.74638245134682 2.18569735597985 -0.84496080999852 | 29> C 0.03522998281760 3.04159883803274 0.52415157976013 | 30> C -0.14199520045439 -2.89577327354754 0.45294301167602 | 31> C 0.47764791703636 2.34117986590320 -1.76610154140563 | 32> C 1.97285910437337 2.13464601821274 -1.67679373490210 | 33> C 2.43795450596703 0.69920945219160 -1.58772814872313 | 34> H 1.62965066859728 -3.23739610937452 -1.30273842280680 | 35> H 1.36979592591739 -1.79058121879523 -2.28798190282425 | 36> H 2.52299664411103 -1.86286403728764 0.55788870605913 | 37> H 3.44489669323218 -1.55884073522369 -0.92668528469274 | 38> H 3.53242409880881 0.65363024388416 -1.73255434306827 | 39> H 1.98100231210071 0.12983721090279 -2.40979179272867 | 40> H 2.42245669032228 2.76039177620058 -0.89117427135294 | 41> H 2.38653018476705 2.52808309460660 -2.62002084251433 | 42> H 0.26953631023140 3.38644426527438 -2.05637019728724 | 43> H 0.06899028370399 1.70159817092967 -2.56420055995621 | 44> H -2.27264121305708 2.47028299117084 0.07553238822175 | 45> H -1.90374112932547 3.00158529136296 -1.56911249663657 | 46> H -3.36723023948358 1.00910864801849 -1.62202648602705 | 47> H -1.78735847157943 0.62103792131189 -2.32680299986241 | 48> H -2.66295491351349 -2.22001906394832 -0.30335307443042 | 49> H -3.06828854039918 -1.45592730916640 -1.84482491239902 | 50> H -1.11485090779264 -3.04133108072003 -2.02913017908420 | 51> H -0.69644216514040 -1.38335969306189 -2.50495304135295 | 52> H 0.70952984298646 -2.86261397782997 1.14477339461731 | 53> H -1.04555149772921 -2.64217017114471 1.02169281872354 | 54> H -0.24273972415246 -3.91732459103552 0.04577066371785 | 55> H 2.69677788942428 1.61613600663335 0.93498189912289 | 56> H 2.67270042748669 0.01501152089888 1.71849417670989 | 57> H 3.99551525851064 0.43762864449352 0.57563880243319 | 58> H 1.09706319835264 2.97785909562190 0.78904146013783 | 59> H -0.18523462476982 4.06486111262724 0.17071284164293 | 60> H -0.55992669783151 2.82933556015021 1.42233556205457 | 61> H -4.04705654830958 -0.13304775385655 0.40271700785732 | 62> H -2.79254329890725 -0.87350404696059 1.45154022430139 | 63> H -2.84242278568736 0.89528362236444 1.23996392300867 | 64> * | 65> | 66> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.008139 0.056139 0.171954 O 0.033315 0.032824 1.945982 H -0.681867 0.008117 2.589452 N 2.128768 -0.002844 -0.319570 N -0.300823 2.070283 -0.530782 N -2.098853 -0.201784 -0.422935 N 0.075967 -1.943682 -0.647995 C -2.994636 -0.066733 0.733266 C -2.293100 -1.519940 -1.063121 C -0.998505 -2.010080 -1.652125 C 1.402036 -2.159208 -1.254774 C 2.453702 -1.440388 -0.454532 C 2.917995 0.551120 0.792114 C -2.294247 0.894283 -1.389337 C -1.746382 2.185697 -0.844961 C 0.035230 3.041599 0.524152 C -0.141995 -2.895773 0.452943 C 0.477648 2.341180 -1.766102 C 1.972859 2.134646 -1.676794 C 2.437955 0.699209 -1.587728 H 1.629651 -3.237396 -1.302738 H 1.369796 -1.790581 -2.287982 H 2.522997 -1.862864 0.557889 H 3.444897 -1.558841 -0.926685 H 3.532424 0.653630 -1.732554 H 1.981002 0.129837 -2.409792 H 2.422457 2.760392 -0.891174 H 2.386530 2.528083 -2.620021 H 0.269536 3.386444 -2.056370 H 0.068990 1.701598 -2.564201 H -2.272641 2.470283 0.075532 H -1.903741 3.001585 -1.569112 H -3.367230 1.009109 -1.622026 H -1.787358 0.621038 -2.326803 H -2.662955 -2.220019 -0.303353 H -3.068289 -1.455927 -1.844825 H -1.114851 -3.041331 -2.029130 H -0.696442 -1.383360 -2.504953 H 0.709530 -2.862614 1.144773 H -1.045551 -2.642170 1.021693 H -0.242740 -3.917325 0.045771 H 2.696778 1.616136 0.934982 H 2.672700 0.015012 1.718494 H 3.995515 0.437629 0.575639 H 1.097063 2.977859 0.789041 H -0.185235 4.064861 0.170713 H -0.559927 2.829336 1.422336 H -4.047057 -0.133048 0.402717 H -2.792543 -0.873504 1.451540 H -2.842423 0.895284 1.239964 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.015381 0.106087 0.324945 1 O 8.0000 0 15.999 0.062956 0.062029 3.677373 2 H 1.0000 0 1.008 -1.288541 0.015339 4.893356 3 N 7.0000 0 14.007 4.022789 -0.005374 -0.603900 4 N 7.0000 0 14.007 -0.568473 3.912269 -1.003032 5 N 7.0000 0 14.007 -3.966257 -0.381317 -0.799231 6 N 7.0000 0 14.007 0.143557 -3.673027 -1.224532 7 C 6.0000 0 12.011 -5.659041 -0.126106 1.385671 8 C 6.0000 0 12.011 -4.333331 -2.872270 -2.009007 9 C 6.0000 0 12.011 -1.886901 -3.798501 -3.122064 10 C 6.0000 0 12.011 2.649463 -4.080313 -2.371180 11 C 6.0000 0 12.011 4.636825 -2.721939 -0.858941 12 C 6.0000 0 12.011 5.514212 1.041465 1.496878 13 C 6.0000 0 12.011 -4.335498 1.689951 -2.625466 14 C 6.0000 0 12.011 -3.300185 4.130369 -1.596745 15 C 6.0000 0 12.011 0.066575 5.747789 0.990503 16 C 6.0000 0 12.011 -0.268332 -5.472218 0.855938 17 C 6.0000 0 12.011 0.902624 4.424189 -3.337448 18 C 6.0000 0 12.011 3.728163 4.033896 -3.168681 19 C 6.0000 0 12.011 4.607066 1.321314 -3.000371 20 H 1.0000 0 1.008 3.079593 -6.117792 -2.461819 21 H 1.0000 0 1.008 2.588539 -3.383708 -4.323659 22 H 1.0000 0 1.008 4.767773 -3.520303 1.054257 23 H 1.0000 0 1.008 6.509911 -2.945782 -1.751181 24 H 1.0000 0 1.008 6.675314 1.235182 -3.274053 25 H 1.0000 0 1.008 3.743552 0.245357 -4.553847 26 H 1.0000 0 1.008 4.577780 5.216384 -1.684075 27 H 1.0000 0 1.008 4.509888 4.777385 -4.951122 28 H 1.0000 0 1.008 0.509350 6.399452 -3.885977 29 H 1.0000 0 1.008 0.130373 3.215555 -4.845637 30 H 1.0000 0 1.008 -4.294669 4.668158 0.142736 31 H 1.0000 0 1.008 -3.597549 5.672174 -2.965193 32 H 1.0000 0 1.008 -6.363143 1.906939 -3.065186 33 H 1.0000 0 1.008 -3.377618 1.173592 -4.397020 34 H 1.0000 0 1.008 -5.032255 -4.195228 -0.573254 35 H 1.0000 0 1.008 -5.798225 -2.751304 -3.486214 36 H 1.0000 0 1.008 -2.106763 -5.747283 -3.834500 37 H 1.0000 0 1.008 -1.316085 -2.614171 -4.733675 38 H 1.0000 0 1.008 1.340817 -5.409556 2.163308 39 H 1.0000 0 1.008 -1.975806 -4.992978 1.930720 40 H 1.0000 0 1.008 -0.458712 -7.402671 0.086494 41 H 1.0000 0 1.008 5.096172 3.054054 1.766860 42 H 1.0000 0 1.008 5.050672 0.028368 3.247483 43 H 1.0000 0 1.008 7.550430 0.826998 1.087800 44 H 1.0000 0 1.008 2.073149 5.627338 1.491072 45 H 1.0000 0 1.008 -0.350043 7.681474 0.322601 46 H 1.0000 0 1.008 -1.058108 5.346669 2.687825 47 H 1.0000 0 1.008 -7.647829 -0.251424 0.761025 48 H 1.0000 0 1.008 -5.277142 -1.650683 2.743013 49 H 1.0000 0 1.008 -5.371401 1.691841 2.343192 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.774359947428 0.00000000 0.00000000 H 2 1 0 0.962366453283 131.17048136 0.00000000 N 1 2 3 2.177646058195 102.21015901 183.04711522 N 1 2 3 2.155475422195 109.89359136 82.81392685 N 1 2 3 2.204502638893 106.36913902 354.06835947 N 1 2 3 2.162452056108 111.50040743 269.03269906 C 6 1 2 1.468831141456 111.08253415 11.09020498 C 6 1 2 1.478209721114 110.29126060 248.80139903 C 7 1 2 1.472133566511 106.10809755 131.30624367 C 7 1 2 1.474140788559 108.63263634 251.49970335 C 4 1 2 1.479976049816 105.11141770 91.22425414 C 4 1 2 1.471596183006 109.97187479 334.65602133 C 6 1 2 1.474271391633 102.50826146 130.31261655 C 5 1 2 1.483802818679 106.34128846 261.66490237 C 5 1 2 1.472844170522 110.48856914 19.60149724 C 7 1 2 1.471750201528 108.05758576 11.14249714 C 5 1 2 1.485064459863 111.50061266 143.34943912 C 18 5 1 1.512047819774 116.37955739 302.79600791 C 4 1 2 1.482127002828 112.54728915 210.51594541 H 11 7 1 1.102995004431 110.27023473 156.67664005 H 11 7 1 1.097471218100 108.17855894 273.45483344 H 12 4 1 1.099219709902 107.64820433 283.52308612 H 12 4 1 1.104276598095 109.89228448 167.07162367 H 20 4 1 1.104950578286 107.41195455 177.70895651 H 20 4 1 1.099444719586 107.92405625 292.75949712 H 19 18 5 1.100406145220 111.62435045 301.86871208 H 19 18 5 1.102539737320 105.76834077 188.51059693 H 18 5 1 1.104601284658 107.00425093 180.23958787 H 18 5 1 1.101375435189 107.59847845 65.76696605 H 15 5 1 1.097836506955 108.03712086 86.88779442 H 15 5 1 1.102193513817 109.62005096 203.02263809 H 14 6 1 1.103912488530 110.14079584 191.19485990 H 14 6 1 1.100200904694 108.23068626 74.41622966 H 9 6 1 1.097337963985 108.26049195 96.52908661 H 9 6 1 1.102758538270 110.34096552 213.21008230 H 10 7 1 1.104149912888 110.60537046 187.16564383 H 10 7 1 1.100607149840 107.60991277 70.33716666 H 17 7 1 1.097644622480 109.69727693 292.81383645 H 17 7 1 1.097362683396 111.10894744 51.86502048 H 17 7 1 1.104312398852 109.64105771 172.73550711 H 13 4 1 1.097090797041 110.83427377 295.16550971 H 13 4 1 1.098072148104 109.49471123 54.95712512 H 13 4 1 1.104894010478 109.65447920 175.05878681 H 16 5 1 1.096229529388 110.83854031 63.07242864 H 16 5 1 1.104802818339 109.64189240 183.36751522 H 16 5 1 1.098181059620 109.55374040 303.46294999 H 8 6 1 1.105101861829 109.86611948 176.29652414 H 8 6 1 1.098926728034 109.56298728 296.09293306 H 8 6 1 1.097901179274 111.05716926 55.84987894 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.353054363638 0.00000000 0.00000000 H 2 1 0 1.818609037177 131.17048136 0.00000000 N 1 2 3 4.115154666601 102.21015901 183.04711522 N 1 2 3 4.073258236347 109.89359136 82.81392685 N 1 2 3 4.165906249015 106.36913902 354.06835947 N 1 2 3 4.086442163778 111.50040743 269.03269906 C 6 1 2 2.775688594327 111.08253415 11.09020498 C 6 1 2 2.793411541406 110.29126060 248.80139903 C 7 1 2 2.781929273258 106.10809755 131.30624367 C 7 1 2 2.785722373220 108.63263634 251.49970335 C 4 1 2 2.796749418915 105.11141770 91.22425414 C 4 1 2 2.780913765606 109.97187479 334.65602133 C 6 1 2 2.785969177261 102.50826146 130.31261655 C 5 1 2 2.803980964044 106.34128846 261.66490237 C 5 1 2 2.783272120230 110.48856914 19.60149724 C 7 1 2 2.781204818431 108.05758576 11.14249714 C 5 1 2 2.806365120362 111.50061266 143.34943912 C 18 5 1 2.857356280765 116.37955739 302.79600791 C 4 1 2 2.800814131035 112.54728915 210.51594541 H 11 7 1 2.084358485458 110.27023473 156.67664005 H 11 7 1 2.073920042071 108.17855894 273.45483344 H 12 4 1 2.077224212723 107.64820433 283.52308612 H 12 4 1 2.086780346498 109.89228448 167.07162367 H 20 4 1 2.088053984478 107.41195455 177.70895651 H 20 4 1 2.077649419403 107.92405625 292.75949712 H 19 18 5 2.079466250550 111.62435045 301.86871208 H 19 18 5 2.083498155301 105.76834077 188.51059693 H 18 5 1 2.087393915180 107.00425093 180.23958787 H 18 5 1 2.081297943135 107.59847845 65.76696605 H 15 5 1 2.074610337966 108.03712086 86.88779442 H 15 5 1 2.082843887698 109.62005096 203.02263809 H 14 6 1 2.086092279138 110.14079584 191.19485990 H 14 6 1 2.079078402165 108.23068626 74.41622966 H 9 6 1 2.073668228287 108.26049195 96.52908661 H 9 6 1 2.083911629173 110.34096552 213.21008230 H 10 7 1 2.086540946151 110.60537046 187.16564383 H 10 7 1 2.079846094234 107.60991277 70.33716666 H 17 7 1 2.074247728859 109.69727693 292.81383645 H 17 7 1 2.073714941203 111.10894744 51.86502048 H 17 7 1 2.086848000124 109.64105771 172.73550711 H 13 4 1 2.073201150453 110.83427377 295.16550971 H 13 4 1 2.075055635203 109.49471123 54.95712512 H 13 4 1 2.087947086813 109.65447920 175.05878681 H 16 5 1 2.071573590461 110.83854031 63.07242864 H 16 5 1 2.087774758644 109.64189240 183.36751522 H 16 5 1 2.075261448142 109.55374040 303.46294999 H 8 6 1 2.088339868944 109.86611948 176.29652414 H 8 6 1 2.076670557230 109.56298728 296.09293306 H 8 6 1 2.074732550937 111.05716926 55.84987894 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20H basis set group => 6 Atom 21H basis set group => 6 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 418 # of primitive gaussian functions ... 762 # of contracted shells ... 212 # of contracted basis functions ... 448 Highest angular momentum ... 3 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 715 # of primitive gaussian functions ... 1863 # of contracted shells ... 448 # of contracted aux-basis functions ... 1312 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.93 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.004 sec) 20243 of 22578 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.004 sec) Shell pair data done in ( 0.012 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.882 sec ( 0.015 min) One electron matrix time ... 0.255 sec ( 0.004 min) = 29.0% Schwartz matrix evaluation time ... 0.355 sec ( 0.006 min) = 40.2% Two index repulsion integral time ... 0.060 sec ( 0.001 min) = 6.8% Cholesky decomposition of V ... 0.175 sec ( 0.003 min) = 19.9% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX 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 .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 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 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1312 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 038_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 6 Number of Electrons NEL .... 169 Basis Dimension Dim .... 448 Nuclear Repulsion ENuc .... 2343.1439329336 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.981e-04 Time for diagonalization ... 0.091 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.036 sec Total time needed ... 0.128 sec --------------------- INITIAL GUESS: MOREAD --------------------- [file orca_scf/scfguess.cpp, line 1757, Process 0]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 1]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 3]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 4]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 8]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 9]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 12]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 5]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 7]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 11]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 13]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 15]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 14]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 2]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 10]: Cannot open GBW file: 038_Opt_OH.gbw [file orca_scf/scfguess.cpp, line 1757, Process 6]: Cannot open GBW file: 038_Opt_OH.gbw ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- ORCA finished by error termination in SCF Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scf_mpi 038_Freq_OH.gbw b 038_Freq_OH [file orca_tools/qcmsg.cpp, line 458]: .... aborting the run ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing 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 Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets 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 : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO 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 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, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : 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) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) 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, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- 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 LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 038_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(13-TMC)]2+H Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %MOInp "038_Opt_OH.gbw" | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 2 6 | 14> Fe 0.00813923442878 0.05613861667781 0.17195366863143 newGTO "def2-TZVP" end | 15> O 0.03331482955475 0.03282415822095 1.94598181059347 newGTO "def2-TZVPP" end | 16> H -0.68186651906398 0.00811681638364 2.58945238198825 newGTO "def2-TZVP" end | 17> N 2.12876838126057 -0.00284401284081 -0.31956990739949 newGTO "def2-TZVP" end | 18> N -0.30082302475299 2.07028342453314 -0.53078192252465 newGTO "def2-TZVP" end | 19> N -2.09885278678718 -0.20178442159662 -0.42293473581702 newGTO "def2-TZVP" end | 20> N 0.07596696688336 -1.94368215350159 -0.64799461073334 newGTO "def2-TZVP" end | 21> C -2.99463550935421 -0.06673254158910 0.73326560398915 | 22> C -2.29309987018289 -1.51993989214951 -1.06312080692500 | 23> C -0.99850507776257 -2.01008040344112 -1.65212524731752 | 24> C 1.40203550533094 -2.15920838363998 -1.25477442249099 | 25> C 2.45370184455633 -1.44038793392432 -0.45453222590450 | 26> C 2.91799533229053 0.55111970386366 0.79211365647166 | 27> C -2.29424683566898 0.89428337818439 -1.38933666055235 | 28> C -1.74638245134682 2.18569735597985 -0.84496080999852 | 29> C 0.03522998281760 3.04159883803274 0.52415157976013 | 30> C -0.14199520045439 -2.89577327354754 0.45294301167602 | 31> C 0.47764791703636 2.34117986590320 -1.76610154140563 | 32> C 1.97285910437337 2.13464601821274 -1.67679373490210 | 33> C 2.43795450596703 0.69920945219160 -1.58772814872313 | 34> H 1.62965066859728 -3.23739610937452 -1.30273842280680 | 35> H 1.36979592591739 -1.79058121879523 -2.28798190282425 | 36> H 2.52299664411103 -1.86286403728764 0.55788870605913 | 37> H 3.44489669323218 -1.55884073522369 -0.92668528469274 | 38> H 3.53242409880881 0.65363024388416 -1.73255434306827 | 39> H 1.98100231210071 0.12983721090279 -2.40979179272867 | 40> H 2.42245669032228 2.76039177620058 -0.89117427135294 | 41> H 2.38653018476705 2.52808309460660 -2.62002084251433 | 42> H 0.26953631023140 3.38644426527438 -2.05637019728724 | 43> H 0.06899028370399 1.70159817092967 -2.56420055995621 | 44> H -2.27264121305708 2.47028299117084 0.07553238822175 | 45> H -1.90374112932547 3.00158529136296 -1.56911249663657 | 46> H -3.36723023948358 1.00910864801849 -1.62202648602705 | 47> H -1.78735847157943 0.62103792131189 -2.32680299986241 | 48> H -2.66295491351349 -2.22001906394832 -0.30335307443042 | 49> H -3.06828854039918 -1.45592730916640 -1.84482491239902 | 50> H -1.11485090779264 -3.04133108072003 -2.02913017908420 | 51> H -0.69644216514040 -1.38335969306189 -2.50495304135295 | 52> H 0.70952984298646 -2.86261397782997 1.14477339461731 | 53> H -1.04555149772921 -2.64217017114471 1.02169281872354 | 54> H -0.24273972415246 -3.91732459103552 0.04577066371785 | 55> H 2.69677788942428 1.61613600663335 0.93498189912289 | 56> H 2.67270042748669 0.01501152089888 1.71849417670989 | 57> H 3.99551525851064 0.43762864449352 0.57563880243319 | 58> H 1.09706319835264 2.97785909562190 0.78904146013783 | 59> H -0.18523462476982 4.06486111262724 0.17071284164293 | 60> H -0.55992669783151 2.82933556015021 1.42233556205457 | 61> H -4.04705654830958 -0.13304775385655 0.40271700785732 | 62> H -2.79254329890725 -0.87350404696059 1.45154022430139 | 63> H -2.84242278568736 0.89528362236444 1.23996392300867 | 64> * | 65> | 66> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.008139 0.056139 0.171954 O 0.033315 0.032824 1.945982 H -0.681867 0.008117 2.589452 N 2.128768 -0.002844 -0.319570 N -0.300823 2.070283 -0.530782 N -2.098853 -0.201784 -0.422935 N 0.075967 -1.943682 -0.647995 C -2.994636 -0.066733 0.733266 C -2.293100 -1.519940 -1.063121 C -0.998505 -2.010080 -1.652125 C 1.402036 -2.159208 -1.254774 C 2.453702 -1.440388 -0.454532 C 2.917995 0.551120 0.792114 C -2.294247 0.894283 -1.389337 C -1.746382 2.185697 -0.844961 C 0.035230 3.041599 0.524152 C -0.141995 -2.895773 0.452943 C 0.477648 2.341180 -1.766102 C 1.972859 2.134646 -1.676794 C 2.437955 0.699209 -1.587728 H 1.629651 -3.237396 -1.302738 H 1.369796 -1.790581 -2.287982 H 2.522997 -1.862864 0.557889 H 3.444897 -1.558841 -0.926685 H 3.532424 0.653630 -1.732554 H 1.981002 0.129837 -2.409792 H 2.422457 2.760392 -0.891174 H 2.386530 2.528083 -2.620021 H 0.269536 3.386444 -2.056370 H 0.068990 1.701598 -2.564201 H -2.272641 2.470283 0.075532 H -1.903741 3.001585 -1.569112 H -3.367230 1.009109 -1.622026 H -1.787358 0.621038 -2.326803 H -2.662955 -2.220019 -0.303353 H -3.068289 -1.455927 -1.844825 H -1.114851 -3.041331 -2.029130 H -0.696442 -1.383360 -2.504953 H 0.709530 -2.862614 1.144773 H -1.045551 -2.642170 1.021693 H -0.242740 -3.917325 0.045771 H 2.696778 1.616136 0.934982 H 2.672700 0.015012 1.718494 H 3.995515 0.437629 0.575639 H 1.097063 2.977859 0.789041 H -0.185235 4.064861 0.170713 H -0.559927 2.829336 1.422336 H -4.047057 -0.133048 0.402717 H -2.792543 -0.873504 1.451540 H -2.842423 0.895284 1.239964 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.015381 0.106087 0.324945 1 O 8.0000 0 15.999 0.062956 0.062029 3.677373 2 H 1.0000 0 1.008 -1.288541 0.015339 4.893356 3 N 7.0000 0 14.007 4.022789 -0.005374 -0.603900 4 N 7.0000 0 14.007 -0.568473 3.912269 -1.003032 5 N 7.0000 0 14.007 -3.966257 -0.381317 -0.799231 6 N 7.0000 0 14.007 0.143557 -3.673027 -1.224532 7 C 6.0000 0 12.011 -5.659041 -0.126106 1.385671 8 C 6.0000 0 12.011 -4.333331 -2.872270 -2.009007 9 C 6.0000 0 12.011 -1.886901 -3.798501 -3.122064 10 C 6.0000 0 12.011 2.649463 -4.080313 -2.371180 11 C 6.0000 0 12.011 4.636825 -2.721939 -0.858941 12 C 6.0000 0 12.011 5.514212 1.041465 1.496878 13 C 6.0000 0 12.011 -4.335498 1.689951 -2.625466 14 C 6.0000 0 12.011 -3.300185 4.130369 -1.596745 15 C 6.0000 0 12.011 0.066575 5.747789 0.990503 16 C 6.0000 0 12.011 -0.268332 -5.472218 0.855938 17 C 6.0000 0 12.011 0.902624 4.424189 -3.337448 18 C 6.0000 0 12.011 3.728163 4.033896 -3.168681 19 C 6.0000 0 12.011 4.607066 1.321314 -3.000371 20 H 1.0000 0 1.008 3.079593 -6.117792 -2.461819 21 H 1.0000 0 1.008 2.588539 -3.383708 -4.323659 22 H 1.0000 0 1.008 4.767773 -3.520303 1.054257 23 H 1.0000 0 1.008 6.509911 -2.945782 -1.751181 24 H 1.0000 0 1.008 6.675314 1.235182 -3.274053 25 H 1.0000 0 1.008 3.743552 0.245357 -4.553847 26 H 1.0000 0 1.008 4.577780 5.216384 -1.684075 27 H 1.0000 0 1.008 4.509888 4.777385 -4.951122 28 H 1.0000 0 1.008 0.509350 6.399452 -3.885977 29 H 1.0000 0 1.008 0.130373 3.215555 -4.845637 30 H 1.0000 0 1.008 -4.294669 4.668158 0.142736 31 H 1.0000 0 1.008 -3.597549 5.672174 -2.965193 32 H 1.0000 0 1.008 -6.363143 1.906939 -3.065186 33 H 1.0000 0 1.008 -3.377618 1.173592 -4.397020 34 H 1.0000 0 1.008 -5.032255 -4.195228 -0.573254 35 H 1.0000 0 1.008 -5.798225 -2.751304 -3.486214 36 H 1.0000 0 1.008 -2.106763 -5.747283 -3.834500 37 H 1.0000 0 1.008 -1.316085 -2.614171 -4.733675 38 H 1.0000 0 1.008 1.340817 -5.409556 2.163308 39 H 1.0000 0 1.008 -1.975806 -4.992978 1.930720 40 H 1.0000 0 1.008 -0.458712 -7.402671 0.086494 41 H 1.0000 0 1.008 5.096172 3.054054 1.766860 42 H 1.0000 0 1.008 5.050672 0.028368 3.247483 43 H 1.0000 0 1.008 7.550430 0.826998 1.087800 44 H 1.0000 0 1.008 2.073149 5.627338 1.491072 45 H 1.0000 0 1.008 -0.350043 7.681474 0.322601 46 H 1.0000 0 1.008 -1.058108 5.346669 2.687825 47 H 1.0000 0 1.008 -7.647829 -0.251424 0.761025 48 H 1.0000 0 1.008 -5.277142 -1.650683 2.743013 49 H 1.0000 0 1.008 -5.371401 1.691841 2.343192 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.774359947428 0.00000000 0.00000000 H 2 1 0 0.962366453283 131.17048136 0.00000000 N 1 2 3 2.177646058195 102.21015901 183.04711522 N 1 2 3 2.155475422195 109.89359136 82.81392685 N 1 2 3 2.204502638893 106.36913902 354.06835947 N 1 2 3 2.162452056108 111.50040743 269.03269906 C 6 1 2 1.468831141456 111.08253415 11.09020498 C 6 1 2 1.478209721114 110.29126060 248.80139903 C 7 1 2 1.472133566511 106.10809755 131.30624367 C 7 1 2 1.474140788559 108.63263634 251.49970335 C 4 1 2 1.479976049816 105.11141770 91.22425414 C 4 1 2 1.471596183006 109.97187479 334.65602133 C 6 1 2 1.474271391633 102.50826146 130.31261655 C 5 1 2 1.483802818679 106.34128846 261.66490237 C 5 1 2 1.472844170522 110.48856914 19.60149724 C 7 1 2 1.471750201528 108.05758576 11.14249714 C 5 1 2 1.485064459863 111.50061266 143.34943912 C 18 5 1 1.512047819774 116.37955739 302.79600791 C 4 1 2 1.482127002828 112.54728915 210.51594541 H 11 7 1 1.102995004431 110.27023473 156.67664005 H 11 7 1 1.097471218100 108.17855894 273.45483344 H 12 4 1 1.099219709902 107.64820433 283.52308612 H 12 4 1 1.104276598095 109.89228448 167.07162367 H 20 4 1 1.104950578286 107.41195455 177.70895651 H 20 4 1 1.099444719586 107.92405625 292.75949712 H 19 18 5 1.100406145220 111.62435045 301.86871208 H 19 18 5 1.102539737320 105.76834077 188.51059693 H 18 5 1 1.104601284658 107.00425093 180.23958787 H 18 5 1 1.101375435189 107.59847845 65.76696605 H 15 5 1 1.097836506955 108.03712086 86.88779442 H 15 5 1 1.102193513817 109.62005096 203.02263809 H 14 6 1 1.103912488530 110.14079584 191.19485990 H 14 6 1 1.100200904694 108.23068626 74.41622966 H 9 6 1 1.097337963985 108.26049195 96.52908661 H 9 6 1 1.102758538270 110.34096552 213.21008230 H 10 7 1 1.104149912888 110.60537046 187.16564383 H 10 7 1 1.100607149840 107.60991277 70.33716666 H 17 7 1 1.097644622480 109.69727693 292.81383645 H 17 7 1 1.097362683396 111.10894744 51.86502048 H 17 7 1 1.104312398852 109.64105771 172.73550711 H 13 4 1 1.097090797041 110.83427377 295.16550971 H 13 4 1 1.098072148104 109.49471123 54.95712512 H 13 4 1 1.104894010478 109.65447920 175.05878681 H 16 5 1 1.096229529388 110.83854031 63.07242864 H 16 5 1 1.104802818339 109.64189240 183.36751522 H 16 5 1 1.098181059620 109.55374040 303.46294999 H 8 6 1 1.105101861829 109.86611948 176.29652414 H 8 6 1 1.098926728034 109.56298728 296.09293306 H 8 6 1 1.097901179274 111.05716926 55.84987894 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.353054363638 0.00000000 0.00000000 H 2 1 0 1.818609037177 131.17048136 0.00000000 N 1 2 3 4.115154666601 102.21015901 183.04711522 N 1 2 3 4.073258236347 109.89359136 82.81392685 N 1 2 3 4.165906249015 106.36913902 354.06835947 N 1 2 3 4.086442163778 111.50040743 269.03269906 C 6 1 2 2.775688594327 111.08253415 11.09020498 C 6 1 2 2.793411541406 110.29126060 248.80139903 C 7 1 2 2.781929273258 106.10809755 131.30624367 C 7 1 2 2.785722373220 108.63263634 251.49970335 C 4 1 2 2.796749418915 105.11141770 91.22425414 C 4 1 2 2.780913765606 109.97187479 334.65602133 C 6 1 2 2.785969177261 102.50826146 130.31261655 C 5 1 2 2.803980964044 106.34128846 261.66490237 C 5 1 2 2.783272120230 110.48856914 19.60149724 C 7 1 2 2.781204818431 108.05758576 11.14249714 C 5 1 2 2.806365120362 111.50061266 143.34943912 C 18 5 1 2.857356280765 116.37955739 302.79600791 C 4 1 2 2.800814131035 112.54728915 210.51594541 H 11 7 1 2.084358485458 110.27023473 156.67664005 H 11 7 1 2.073920042071 108.17855894 273.45483344 H 12 4 1 2.077224212723 107.64820433 283.52308612 H 12 4 1 2.086780346498 109.89228448 167.07162367 H 20 4 1 2.088053984478 107.41195455 177.70895651 H 20 4 1 2.077649419403 107.92405625 292.75949712 H 19 18 5 2.079466250550 111.62435045 301.86871208 H 19 18 5 2.083498155301 105.76834077 188.51059693 H 18 5 1 2.087393915180 107.00425093 180.23958787 H 18 5 1 2.081297943135 107.59847845 65.76696605 H 15 5 1 2.074610337966 108.03712086 86.88779442 H 15 5 1 2.082843887698 109.62005096 203.02263809 H 14 6 1 2.086092279138 110.14079584 191.19485990 H 14 6 1 2.079078402165 108.23068626 74.41622966 H 9 6 1 2.073668228287 108.26049195 96.52908661 H 9 6 1 2.083911629173 110.34096552 213.21008230 H 10 7 1 2.086540946151 110.60537046 187.16564383 H 10 7 1 2.079846094234 107.60991277 70.33716666 H 17 7 1 2.074247728859 109.69727693 292.81383645 H 17 7 1 2.073714941203 111.10894744 51.86502048 H 17 7 1 2.086848000124 109.64105771 172.73550711 H 13 4 1 2.073201150453 110.83427377 295.16550971 H 13 4 1 2.075055635203 109.49471123 54.95712512 H 13 4 1 2.087947086813 109.65447920 175.05878681 H 16 5 1 2.071573590461 110.83854031 63.07242864 H 16 5 1 2.087774758644 109.64189240 183.36751522 H 16 5 1 2.075261448142 109.55374040 303.46294999 H 8 6 1 2.088339868944 109.86611948 176.29652414 H 8 6 1 2.076670557230 109.56298728 296.09293306 H 8 6 1 2.074732550937 111.05716926 55.84987894 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20H basis set group => 6 Atom 21H basis set group => 6 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 418 # of primitive gaussian functions ... 762 # of contracted shells ... 212 # of contracted basis functions ... 448 Highest angular momentum ... 3 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 715 # of primitive gaussian functions ... 1863 # of contracted shells ... 448 # of contracted aux-basis functions ... 1312 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.93 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.004 sec) 20243 of 22578 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.003 sec) Storage of shell pair data ... done ( 0.065 sec) Shell pair data done in ( 0.072 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.407 sec ( 0.023 min) One electron matrix time ... 0.257 sec ( 0.004 min) = 18.3% Schwartz matrix evaluation time ... 0.378 sec ( 0.006 min) = 26.9% Two index repulsion integral time ... 0.072 sec ( 0.001 min) = 5.1% Cholesky decomposition of V ... 0.597 sec ( 0.010 min) = 42.4% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX 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 .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 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 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1312 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 038_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 6 Number of Electrons NEL .... 169 Basis Dimension Dim .... 448 Nuclear Repulsion ENuc .... 2343.1439329336 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.981e-04 Time for diagonalization ... 0.541 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.028 sec Total time needed ... 0.570 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 038_Opt_OH.gbw Input Geometry matches current geometry (good) Atom 0: N(Shells)= 15 and 18 - projection required Input basis set needs projection NBasis(read)= 467 NBasis(calc)= 448 Basis set overlap was calculated Using GuessMode=FMatrix for the initial guess C*T matrix was formed Effective Fockian was calculated Effective Fockian was diagonalized Initial density was built C*T matrix was formed Effective Fockian was calculated Effective Fockian was diagonalized Initial density was built ------------------ INITIAL GUESS DONE ( 0.3 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 57578 ( 0.0 sec) # of grid points (after weights+screening) ... 49607 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 49607 Total number of batches ... 802 Average number of points per batch ... 61 Average number of grid points per atom ... 992 Average number of shells per batch ... 167.40 (78.96%) Average number of basis functions per batch ... 364.48 (81.36%) Average number of large shells per batch ... 121.67 (72.68%) Average number of large basis fcns per batch ... 256.71 (70.43%) Maximum spatial batch extension ... 7.36, 7.83, 10.18 au Average spatial batch extension ... 0.11, 0.12, 0.13 au Time for grid setup = 0.244 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 21370 ( 0.1 sec) # of grid points (after weights+screening) ... 18548 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18548 Total number of batches ... 315 Average number of points per batch ... 58 Average number of grid points per atom ... 371 Average number of shells per batch ... 170.71 (80.53%) Average number of basis functions per batch ... 375.95 (83.92%) Average number of large shells per batch ... 127.00 (74.39%) Average number of large basis fcns per batch ... 272.43 (72.46%) Maximum spatial batch extension ... 4.02, 3.74, 3.60 au Average spatial batch extension ... 0.14, 0.13, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27478 ( 0.0 sec) # of grid points (after weights+screening) ... 23784 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 23784 Total number of batches ... 396 Average number of points per batch ... 60 Average number of grid points per atom ... 476 Average number of shells per batch ... 165.65 (78.14%) Average number of basis functions per batch ... 359.81 (80.31%) Average number of large shells per batch ... 122.15 (73.74%) Average number of large basis fcns per batch ... 260.00 (72.26%) Maximum spatial batch extension ... 4.79, 5.68, 6.91 au Average spatial batch extension ... 0.15, 0.13, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 49704 ( 0.0 sec) # of grid points (after weights+screening) ... 42959 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 42959 Total number of batches ... 698 Average number of points per batch ... 61 Average number of grid points per atom ... 859 Average number of shells per batch ... 166.93 (78.74%) Average number of basis functions per batch ... 363.78 (81.20%) Average number of large shells per batch ... 122.13 (73.16%) Average number of large basis fcns per batch ... 258.13 (70.96%) Maximum spatial batch extension ... 8.72, 9.96, 10.64 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.947 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1356 GEPOL Volume ... 2390.2318 GEPOL Surface-area ... 1014.3655 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.4s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2069.6020842963 0.000000000000 0.00135057 0.00002927 0.0056806 0.003210137 1 -2069.6021456737 -0.000061377449 0.00235553 0.00005260 0.0050364 0.002878936 2 -2069.6022355107 -0.000089836978 0.00349498 0.00008441 0.0039400 0.002293540 3 -2069.6023380099 -0.000102499147 0.00559038 0.00013055 0.0023949 0.001386700 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -2069.60239829 -0.0000602765 0.000062 0.000062 0.000190 0.000004 *** Restarting incremental Fock matrix formation *** 5 -2069.60239823 0.0000000606 0.000013 0.000070 0.000028 0.000001 6 -2069.60239826 -0.0000000312 0.000040 0.000068 0.000026 0.000000 7 -2069.60239826 -0.0000000063 0.000015 0.000074 0.000040 0.000000 8 -2069.60239831 -0.0000000434 0.000056 0.000063 0.000026 0.000000 9 -2069.60239826 0.0000000511 0.000004 0.000011 0.000013 0.000000 10 -2069.60239827 -0.0000000140 0.000003 0.000006 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 226670 ( 0.0 sec) # of grid points (after weights+screening) ... 190222 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.6 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 190222 Total number of batches ... 2999 Average number of points per batch ... 63 Average number of grid points per atom ... 3804 Average number of shells per batch ... 154.19 (72.73%) Average number of basis functions per batch ... 329.64 (73.58%) Average number of large shells per batch ... 109.32 (70.90%) Average number of large basis fcns per batch ... 227.21 (68.93%) Maximum spatial batch extension ... 9.81, 8.60, 12.92 au Average spatial batch extension ... 0.09, 0.09, 0.10 au Final grid set up in 1.2 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.000914450 Integrated number of electrons ... 169.001354150 Previous integrated no of electrons ... 169.006434472 Old exchange energy = -19.380410806 Eh New exchange energy = -19.380120121 Eh Exchange energy change after final integration = 0.000290685 Eh Total energy after final integration = -2069.601193151 Eh Final COS-X integration done in = 7.255 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2069.60119315 Eh -56316.71155 eV Components: Nuclear Repulsion : 2343.14393293 Eh 63760.18792 eV Electronic Energy : -4412.74512608 Eh -120076.89947 eV One Electron Energy: -7456.93570559 Eh -202913.53647 eV Two Electron Energy: 3044.19057951 Eh 82836.63700 eV CPCM Dielectric : -0.24831869 Eh -6.75710 eV Virial components: Potential Energy : -4131.74020938 Eh -112430.36695 eV Kinetic Energy : 2062.13901623 Eh 56113.65539 eV Virial Ratio : 2.00361866 DFT components: N(Alpha) : 87.000679257467 electrons N(Beta) : 82.000674892954 electrons N(Total) : 169.001354150421 electrons E(X) : -145.465800122746 Eh E(C) : -6.996315142614 Eh E(XC) : -152.462115265360 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02770825 Charge-correction : 0.00593024 Eh 0.16137 eV Free-energy (cav+disp) : 0.00516694 Eh 0.14060 eV Corrected G(solv) : -2069.59009597 Eh -56316.40958 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.6034e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8482e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 3.4678e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6090e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (038_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (038_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (038_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.758809 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.008809 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.499845 -6952.5042 1 1.0000 -30.001481 -816.3818 2 1.0000 -25.901588 -704.8180 3 1.0000 -25.900302 -704.7830 4 1.0000 -25.898971 -704.7468 5 1.0000 -18.967456 -516.1307 6 1.0000 -14.248098 -387.7105 7 1.0000 -14.246407 -387.6644 8 1.0000 -14.244690 -387.6177 9 1.0000 -14.244575 -387.6146 10 1.0000 -10.105769 -274.9920 11 1.0000 -10.104917 -274.9688 12 1.0000 -10.103199 -274.9220 13 1.0000 -10.102515 -274.9034 14 1.0000 -10.102322 -274.8981 15 1.0000 -10.102026 -274.8901 16 1.0000 -10.101968 -274.8885 17 1.0000 -10.099958 -274.8338 18 1.0000 -10.089461 -274.5482 19 1.0000 -10.089351 -274.5452 20 1.0000 -10.087806 -274.5031 21 1.0000 -10.085984 -274.4536 22 1.0000 -10.066474 -273.9227 23 1.0000 -3.596647 -97.8697 24 1.0000 -2.390826 -65.0577 25 1.0000 -2.388303 -64.9890 26 1.0000 -2.385843 -64.9221 27 1.0000 -0.980598 -26.6834 28 1.0000 -0.970043 -26.3962 29 1.0000 -0.965196 -26.2643 30 1.0000 -0.957415 -26.0526 31 1.0000 -0.942984 -25.6599 32 1.0000 -0.796582 -21.6761 33 1.0000 -0.774098 -21.0643 34 1.0000 -0.761377 -20.7181 35 1.0000 -0.744366 -20.2552 36 1.0000 -0.711173 -19.3520 37 1.0000 -0.698228 -18.9997 38 1.0000 -0.690402 -18.7868 39 1.0000 -0.660892 -17.9838 40 1.0000 -0.651231 -17.7209 41 1.0000 -0.613667 -16.6987 42 1.0000 -0.610404 -16.6099 43 1.0000 -0.581485 -15.8230 44 1.0000 -0.577333 -15.7100 45 1.0000 -0.539518 -14.6810 46 1.0000 -0.533392 -14.5143 47 1.0000 -0.529152 -14.3990 48 1.0000 -0.524041 -14.2599 49 1.0000 -0.516258 -14.0481 50 1.0000 -0.511627 -13.9221 51 1.0000 -0.507763 -13.8169 52 1.0000 -0.491832 -13.3834 53 1.0000 -0.491361 -13.3706 54 1.0000 -0.478435 -13.0189 55 1.0000 -0.472381 -12.8542 56 1.0000 -0.469431 -12.7739 57 1.0000 -0.458448 -12.4750 58 1.0000 -0.450116 -12.2483 59 1.0000 -0.442214 -12.0333 60 1.0000 -0.436099 -11.8669 61 1.0000 -0.431783 -11.7494 62 1.0000 -0.427601 -11.6356 63 1.0000 -0.424701 -11.5567 64 1.0000 -0.420599 -11.4451 65 1.0000 -0.414063 -11.2672 66 1.0000 -0.409382 -11.1398 67 1.0000 -0.406485 -11.0610 68 1.0000 -0.398986 -10.8570 69 1.0000 -0.393350 -10.7036 70 1.0000 -0.389316 -10.5938 71 1.0000 -0.385386 -10.4869 72 1.0000 -0.383316 -10.4306 73 1.0000 -0.379648 -10.3307 74 1.0000 -0.378459 -10.2984 75 1.0000 -0.372407 -10.1337 76 1.0000 -0.371437 -10.1073 77 1.0000 -0.364391 -9.9156 78 1.0000 -0.356445 -9.6994 79 1.0000 -0.349717 -9.5163 80 1.0000 -0.346455 -9.4275 81 1.0000 -0.342763 -9.3270 82 1.0000 -0.326392 -8.8816 83 1.0000 -0.303513 -8.2590 84 1.0000 -0.291444 -7.9306 85 1.0000 -0.286732 -7.8024 86 1.0000 -0.252790 -6.8788 87 0.0000 -0.002483 -0.0676 88 0.0000 0.014137 0.3847 89 0.0000 0.029559 0.8043 90 0.0000 0.035354 0.9620 91 0.0000 0.043009 1.1703 92 0.0000 0.046029 1.2525 93 0.0000 0.055438 1.5085 94 0.0000 0.058706 1.5975 95 0.0000 0.060709 1.6520 96 0.0000 0.066178 1.8008 97 0.0000 0.068299 1.8585 98 0.0000 0.076473 2.0809 99 0.0000 0.079402 2.1606 100 0.0000 0.085319 2.3216 101 0.0000 0.087464 2.3800 102 0.0000 0.093695 2.5496 103 0.0000 0.094929 2.5831 104 0.0000 0.098750 2.6871 105 0.0000 0.101632 2.7655 106 0.0000 0.107802 2.9334 107 0.0000 0.109879 2.9900 108 0.0000 0.113175 3.0797 109 0.0000 0.114424 3.1136 110 0.0000 0.120152 3.2695 111 0.0000 0.126517 3.4427 112 0.0000 0.128493 3.4965 113 0.0000 0.131378 3.5750 114 0.0000 0.134457 3.6588 115 0.0000 0.141412 3.8480 116 0.0000 0.145325 3.9545 117 0.0000 0.146541 3.9876 118 0.0000 0.155130 4.2213 119 0.0000 0.158178 4.3042 120 0.0000 0.162365 4.4182 121 0.0000 0.165143 4.4938 122 0.0000 0.167267 4.5516 123 0.0000 0.167921 4.5694 124 0.0000 0.175679 4.7805 125 0.0000 0.177323 4.8252 126 0.0000 0.184173 5.0116 127 0.0000 0.198047 5.3891 128 0.0000 0.199151 5.4192 129 0.0000 0.207675 5.6511 130 0.0000 0.213103 5.7988 131 0.0000 0.215027 5.8512 132 0.0000 0.217694 5.9237 133 0.0000 0.221725 6.0334 134 0.0000 0.225811 6.1446 135 0.0000 0.238885 6.5004 136 0.0000 0.241535 6.5725 137 0.0000 0.249946 6.8014 138 0.0000 0.264433 7.1956 139 0.0000 0.272119 7.4047 140 0.0000 0.284314 7.7366 141 0.0000 0.319097 8.6831 142 0.0000 0.329041 8.9537 143 0.0000 0.332329 9.0431 144 0.0000 0.367477 9.9996 145 0.0000 0.374357 10.1868 146 0.0000 0.379478 10.3261 147 0.0000 0.382937 10.4203 148 0.0000 0.389684 10.6038 149 0.0000 0.395009 10.7487 150 0.0000 0.401821 10.9341 151 0.0000 0.409874 11.1532 152 0.0000 0.422788 11.5047 153 0.0000 0.429388 11.6842 154 0.0000 0.432138 11.7591 155 0.0000 0.435629 11.8541 156 0.0000 0.445978 12.1357 157 0.0000 0.454571 12.3695 158 0.0000 0.462290 12.5795 159 0.0000 0.464551 12.6411 160 0.0000 0.477644 12.9974 161 0.0000 0.489708 13.3256 162 0.0000 0.494673 13.4607 163 0.0000 0.499510 13.5924 164 0.0000 0.506152 13.7731 165 0.0000 0.520149 14.1540 166 0.0000 0.523911 14.2563 167 0.0000 0.528151 14.3717 168 0.0000 0.538696 14.6587 169 0.0000 0.540884 14.7182 170 0.0000 0.546232 14.8637 171 0.0000 0.551802 15.0153 172 0.0000 0.554370 15.0852 173 0.0000 0.560252 15.2452 174 0.0000 0.563428 15.3316 175 0.0000 0.574847 15.6424 176 0.0000 0.580668 15.8008 177 0.0000 0.589882 16.0515 178 0.0000 0.599798 16.3213 179 0.0000 0.601133 16.3577 180 0.0000 0.605203 16.4684 181 0.0000 0.613658 16.6985 182 0.0000 0.615536 16.7496 183 0.0000 0.621731 16.9182 184 0.0000 0.625928 17.0324 185 0.0000 0.631859 17.1938 186 0.0000 0.637178 17.3385 187 0.0000 0.641744 17.4627 188 0.0000 0.643075 17.4990 189 0.0000 0.646332 17.5876 190 0.0000 0.649995 17.6873 191 0.0000 0.652138 17.7456 192 0.0000 0.655049 17.8248 193 0.0000 0.659497 17.9458 194 0.0000 0.662467 18.0266 195 0.0000 0.664964 18.0946 196 0.0000 0.670515 18.2456 197 0.0000 0.675292 18.3756 198 0.0000 0.679032 18.4774 199 0.0000 0.679422 18.4880 200 0.0000 0.687434 18.7060 201 0.0000 0.689804 18.7705 202 0.0000 0.691608 18.8196 203 0.0000 0.693957 18.8835 204 0.0000 0.701548 19.0901 205 0.0000 0.712372 19.3846 206 0.0000 0.715816 19.4783 207 0.0000 0.720032 19.5931 208 0.0000 0.727156 19.7869 209 0.0000 0.728991 19.8369 210 0.0000 0.731572 19.9071 211 0.0000 0.741717 20.1832 212 0.0000 0.755176 20.5494 213 0.0000 0.759904 20.6780 214 0.0000 0.764351 20.7990 215 0.0000 0.770951 20.9786 216 0.0000 0.782369 21.2893 217 0.0000 0.792682 21.5700 218 0.0000 0.802242 21.8301 219 0.0000 0.807469 21.9723 220 0.0000 0.820833 22.3360 221 0.0000 0.836635 22.7660 222 0.0000 0.839244 22.8370 223 0.0000 0.841251 22.8916 224 0.0000 0.847130 23.0516 225 0.0000 0.862370 23.4663 226 0.0000 0.885584 24.0980 227 0.0000 0.892796 24.2942 228 0.0000 0.902189 24.5498 229 0.0000 0.913112 24.8471 230 0.0000 0.916466 24.9383 231 0.0000 0.932200 25.3665 232 0.0000 0.960540 26.1376 233 0.0000 0.968681 26.3592 234 0.0000 0.979115 26.6431 235 0.0000 0.996595 27.1187 236 0.0000 1.006093 27.3772 237 0.0000 1.017121 27.6773 238 0.0000 1.033980 28.1360 239 0.0000 1.055232 28.7143 240 0.0000 1.058262 28.7968 241 0.0000 1.060837 28.8669 242 0.0000 1.080959 29.4144 243 0.0000 1.087186 29.5838 244 0.0000 1.100252 29.9394 245 0.0000 1.119844 30.4725 246 0.0000 1.121442 30.5160 247 0.0000 1.137454 30.9517 248 0.0000 1.160768 31.5861 249 0.0000 1.171684 31.8831 250 0.0000 1.188725 32.3468 251 0.0000 1.215492 33.0752 252 0.0000 1.253663 34.1139 253 0.0000 1.271168 34.5902 254 0.0000 1.285439 34.9786 255 0.0000 1.311128 35.6776 256 0.0000 1.318801 35.8864 257 0.0000 1.354497 36.8577 258 0.0000 1.384441 37.6725 259 0.0000 1.392136 37.8820 260 0.0000 1.411952 38.4212 261 0.0000 1.434969 39.0475 262 0.0000 1.463691 39.8290 263 0.0000 1.475877 40.1607 264 0.0000 1.496040 40.7093 265 0.0000 1.522029 41.4165 266 0.0000 1.534739 41.7624 267 0.0000 1.549719 42.1700 268 0.0000 1.560216 42.4556 269 0.0000 1.569816 42.7169 270 0.0000 1.581837 43.0440 271 0.0000 1.594250 43.3818 272 0.0000 1.604533 43.6616 273 0.0000 1.611634 43.8548 274 0.0000 1.629408 44.3384 275 0.0000 1.636654 44.5356 276 0.0000 1.647335 44.8263 277 0.0000 1.667755 45.3819 278 0.0000 1.684002 45.8240 279 0.0000 1.697735 46.1977 280 0.0000 1.715990 46.6945 281 0.0000 1.723800 46.9070 282 0.0000 1.740164 47.3523 283 0.0000 1.764302 48.0091 284 0.0000 1.780211 48.4420 285 0.0000 1.795644 48.8620 286 0.0000 1.813938 49.3598 287 0.0000 1.821016 49.5524 288 0.0000 1.842829 50.1459 289 0.0000 1.847161 50.2638 290 0.0000 1.863949 50.7206 291 0.0000 1.870843 50.9082 292 0.0000 1.882932 51.2372 293 0.0000 1.900517 51.7157 294 0.0000 1.905530 51.8521 295 0.0000 1.927391 52.4470 296 0.0000 1.940916 52.8150 297 0.0000 1.955367 53.2082 298 0.0000 1.958772 53.3009 299 0.0000 1.968982 53.5787 300 0.0000 1.979546 53.8662 301 0.0000 1.992075 54.2071 302 0.0000 1.995800 54.3085 303 0.0000 1.998795 54.3900 304 0.0000 2.013452 54.7888 305 0.0000 2.021451 55.0065 306 0.0000 2.032860 55.3169 307 0.0000 2.039569 55.4995 308 0.0000 2.042667 55.5838 309 0.0000 2.059680 56.0467 310 0.0000 2.070863 56.3510 311 0.0000 2.074095 56.4390 312 0.0000 2.083658 56.6992 313 0.0000 2.087727 56.8099 314 0.0000 2.093231 56.9597 315 0.0000 2.109826 57.4113 316 0.0000 2.111389 57.4538 317 0.0000 2.114074 57.5269 318 0.0000 2.125111 57.8272 319 0.0000 2.134009 58.0693 320 0.0000 2.147506 58.4366 321 0.0000 2.154606 58.6298 322 0.0000 2.159996 58.7765 323 0.0000 2.168955 59.0203 324 0.0000 2.181459 59.3605 325 0.0000 2.194359 59.7116 326 0.0000 2.199423 59.8493 327 0.0000 2.225554 60.5604 328 0.0000 2.241390 60.9913 329 0.0000 2.253133 61.3109 330 0.0000 2.263297 61.5874 331 0.0000 2.294116 62.4261 332 0.0000 2.303779 62.6890 333 0.0000 2.322879 63.2087 334 0.0000 2.338497 63.6338 335 0.0000 2.345340 63.8199 336 0.0000 2.350639 63.9641 337 0.0000 2.385572 64.9147 338 0.0000 2.390353 65.0448 339 0.0000 2.412325 65.6427 340 0.0000 2.425311 65.9961 341 0.0000 2.437834 66.3368 342 0.0000 2.444413 66.5159 343 0.0000 2.447984 66.6130 344 0.0000 2.470463 67.2247 345 0.0000 2.503959 68.1362 346 0.0000 2.517679 68.5095 347 0.0000 2.551852 69.4394 348 0.0000 2.573805 70.0368 349 0.0000 2.601426 70.7884 350 0.0000 2.612140 71.0799 351 0.0000 2.620261 71.3009 352 0.0000 2.642702 71.9116 353 0.0000 2.659452 72.3674 354 0.0000 2.674768 72.7841 355 0.0000 2.719877 74.0116 356 0.0000 2.759963 75.1024 357 0.0000 2.792282 75.9819 358 0.0000 2.817882 76.6785 359 0.0000 2.836629 77.1886 360 0.0000 2.860101 77.8273 361 0.0000 2.872805 78.1730 362 0.0000 2.902964 78.9937 363 0.0000 2.912519 79.2537 364 0.0000 2.959070 80.5204 365 0.0000 2.967503 80.7499 366 0.0000 3.014772 82.0361 367 0.0000 3.019266 82.1584 368 0.0000 3.070742 83.5591 369 0.0000 3.418585 93.0244 370 0.0000 3.473758 94.5258 371 0.0000 3.534208 96.1707 372 0.0000 3.553363 96.6919 373 0.0000 3.644719 99.1778 374 0.0000 3.729603 101.4876 375 0.0000 3.766135 102.4818 376 0.0000 3.866738 105.2193 377 0.0000 3.874837 105.4397 378 0.0000 3.877877 105.5224 379 0.0000 3.889440 105.8370 380 0.0000 3.893307 105.9423 381 0.0000 3.930714 106.9602 382 0.0000 3.977782 108.2410 383 0.0000 3.983597 108.3992 384 0.0000 4.001974 108.8993 385 0.0000 4.036063 109.8269 386 0.0000 4.055807 110.3641 387 0.0000 4.061323 110.5142 388 0.0000 4.065918 110.6393 389 0.0000 4.109866 111.8351 390 0.0000 4.115618 111.9917 391 0.0000 4.125371 112.2571 392 0.0000 4.144864 112.7875 393 0.0000 4.165975 113.3619 394 0.0000 4.172145 113.5299 395 0.0000 4.177156 113.6662 396 0.0000 4.183736 113.8452 397 0.0000 4.193632 114.1145 398 0.0000 4.197911 114.2310 399 0.0000 4.215168 114.7006 400 0.0000 4.220179 114.8369 401 0.0000 4.227542 115.0373 402 0.0000 4.231016 115.1318 403 0.0000 4.238358 115.3316 404 0.0000 4.254405 115.7682 405 0.0000 4.261484 115.9609 406 0.0000 4.266148 116.0878 407 0.0000 4.542479 123.6071 408 0.0000 4.556844 123.9980 409 0.0000 4.585438 124.7761 410 0.0000 4.606950 125.3615 411 0.0000 4.668068 127.0246 412 0.0000 4.686671 127.5308 413 0.0000 4.703214 127.9809 414 0.0000 4.714873 128.2982 415 0.0000 4.717924 128.3812 416 0.0000 4.726255 128.6079 417 0.0000 4.758282 129.4794 418 0.0000 4.783479 130.1651 419 0.0000 4.932203 134.2121 420 0.0000 4.936161 134.3198 421 0.0000 4.951642 134.7410 422 0.0000 4.984696 135.6405 423 0.0000 4.995025 135.9216 424 0.0000 5.007826 136.2699 425 0.0000 5.019628 136.5910 426 0.0000 5.021070 136.6303 427 0.0000 5.031754 136.9210 428 0.0000 5.045101 137.2842 429 0.0000 5.056974 137.6073 430 0.0000 5.061145 137.7208 431 0.0000 5.064908 137.8232 432 0.0000 5.084906 138.3673 433 0.0000 5.127587 139.5287 434 0.0000 5.208185 141.7219 435 0.0000 5.333078 145.1204 436 0.0000 5.464511 148.6969 437 0.0000 6.141921 167.1302 438 0.0000 6.248515 170.0307 439 0.0000 6.321504 172.0169 440 0.0000 6.378058 173.5558 441 0.0000 6.726858 183.0471 442 0.0000 6.964984 189.5268 443 0.0000 31.933397 868.9519 444 0.0000 31.977172 870.1431 445 0.0000 32.013247 871.1247 446 0.0000 32.057798 872.3370 447 0.0000 43.374680 1180.2851 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.497875 -6952.4506 1 1.0000 -29.910681 -813.9110 2 1.0000 -25.828853 -702.8388 3 1.0000 -25.828364 -702.8255 4 1.0000 -25.827648 -702.8060 5 1.0000 -18.957381 -515.8566 6 1.0000 -14.245245 -387.6328 7 1.0000 -14.243267 -387.5790 8 1.0000 -14.241762 -387.5381 9 1.0000 -14.241389 -387.5279 10 1.0000 -10.105766 -274.9919 11 1.0000 -10.104904 -274.9684 12 1.0000 -10.103193 -274.9219 13 1.0000 -10.102546 -274.9043 14 1.0000 -10.102291 -274.8973 15 1.0000 -10.102013 -274.8897 16 1.0000 -10.101997 -274.8893 17 1.0000 -10.099953 -274.8337 18 1.0000 -10.089485 -274.5489 19 1.0000 -10.089379 -274.5460 20 1.0000 -10.087836 -274.5040 21 1.0000 -10.086016 -274.4545 22 1.0000 -10.066437 -273.9217 23 1.0000 -3.397349 -92.4466 24 1.0000 -2.184727 -59.4494 25 1.0000 -2.182140 -59.3790 26 1.0000 -2.181386 -59.3585 27 1.0000 -0.975354 -26.5407 28 1.0000 -0.960619 -26.1398 29 1.0000 -0.952904 -25.9298 30 1.0000 -0.944493 -25.7010 31 1.0000 -0.937807 -25.5190 32 1.0000 -0.795852 -21.6562 33 1.0000 -0.773124 -21.0378 34 1.0000 -0.760258 -20.6877 35 1.0000 -0.743142 -20.2219 36 1.0000 -0.710085 -19.3224 37 1.0000 -0.697014 -18.9667 38 1.0000 -0.689115 -18.7518 39 1.0000 -0.658927 -17.9303 40 1.0000 -0.649721 -17.6798 41 1.0000 -0.610793 -16.6205 42 1.0000 -0.607171 -16.5220 43 1.0000 -0.576383 -15.6842 44 1.0000 -0.573404 -15.6031 45 1.0000 -0.533695 -14.5226 46 1.0000 -0.529281 -14.4025 47 1.0000 -0.521437 -14.1890 48 1.0000 -0.512826 -13.9547 49 1.0000 -0.508816 -13.8456 50 1.0000 -0.504366 -13.7245 51 1.0000 -0.490901 -13.3581 52 1.0000 -0.486207 -13.2304 53 1.0000 -0.480536 -13.0760 54 1.0000 -0.473238 -12.8775 55 1.0000 -0.468782 -12.7562 56 1.0000 -0.464513 -12.6400 57 1.0000 -0.447809 -12.1855 58 1.0000 -0.435337 -11.8461 59 1.0000 -0.429062 -11.6754 60 1.0000 -0.424208 -11.5433 61 1.0000 -0.418511 -11.3883 62 1.0000 -0.409102 -11.1322 63 1.0000 -0.406141 -11.0517 64 1.0000 -0.399001 -10.8574 65 1.0000 -0.392525 -10.6811 66 1.0000 -0.385097 -10.4790 67 1.0000 -0.383410 -10.4331 68 1.0000 -0.379385 -10.3236 69 1.0000 -0.377602 -10.2751 70 1.0000 -0.372134 -10.1263 71 1.0000 -0.371729 -10.1152 72 1.0000 -0.364095 -9.9075 73 1.0000 -0.356550 -9.7022 74 1.0000 -0.350026 -9.5247 75 1.0000 -0.343714 -9.3529 76 1.0000 -0.338438 -9.2094 77 1.0000 -0.330728 -8.9996 78 1.0000 -0.326989 -8.8978 79 1.0000 -0.316596 -8.6150 80 1.0000 -0.301948 -8.2164 81 1.0000 -0.297483 -8.0949 82 0.0000 -0.173878 -4.7315 83 0.0000 -0.160727 -4.3736 84 0.0000 -0.146902 -3.9974 85 0.0000 -0.139060 -3.7840 86 0.0000 -0.126122 -3.4320 87 0.0000 0.003018 0.0821 88 0.0000 0.018127 0.4933 89 0.0000 0.030971 0.8428 90 0.0000 0.036243 0.9862 91 0.0000 0.047635 1.2962 92 0.0000 0.055851 1.5198 93 0.0000 0.058503 1.5919 94 0.0000 0.060734 1.6527 95 0.0000 0.062933 1.7125 96 0.0000 0.066616 1.8127 97 0.0000 0.070066 1.9066 98 0.0000 0.078135 2.1262 99 0.0000 0.080429 2.1886 100 0.0000 0.087375 2.3776 101 0.0000 0.089808 2.4438 102 0.0000 0.097176 2.6443 103 0.0000 0.098980 2.6934 104 0.0000 0.101567 2.7638 105 0.0000 0.104676 2.8484 106 0.0000 0.110049 2.9946 107 0.0000 0.110705 3.0124 108 0.0000 0.115402 3.1402 109 0.0000 0.115846 3.1523 110 0.0000 0.121476 3.3055 111 0.0000 0.128111 3.4861 112 0.0000 0.129212 3.5160 113 0.0000 0.133834 3.6418 114 0.0000 0.137206 3.7336 115 0.0000 0.145055 3.9472 116 0.0000 0.147906 4.0247 117 0.0000 0.148874 4.0511 118 0.0000 0.157028 4.2729 119 0.0000 0.160195 4.3591 120 0.0000 0.166351 4.5266 121 0.0000 0.167992 4.5713 122 0.0000 0.169605 4.6152 123 0.0000 0.173529 4.7220 124 0.0000 0.178330 4.8526 125 0.0000 0.182044 4.9537 126 0.0000 0.187012 5.0888 127 0.0000 0.199484 5.4282 128 0.0000 0.202308 5.5051 129 0.0000 0.211836 5.7643 130 0.0000 0.216633 5.8949 131 0.0000 0.219101 5.9620 132 0.0000 0.221940 6.0393 133 0.0000 0.226469 6.1625 134 0.0000 0.230691 6.2774 135 0.0000 0.243883 6.6364 136 0.0000 0.252887 6.8814 137 0.0000 0.256722 6.9858 138 0.0000 0.269163 7.3243 139 0.0000 0.281064 7.6481 140 0.0000 0.291075 7.9206 141 0.0000 0.327392 8.9088 142 0.0000 0.337113 9.1733 143 0.0000 0.340706 9.2711 144 0.0000 0.369645 10.0585 145 0.0000 0.375882 10.2283 146 0.0000 0.383516 10.4360 147 0.0000 0.385579 10.4921 148 0.0000 0.391866 10.6632 149 0.0000 0.398989 10.8570 150 0.0000 0.404750 11.0138 151 0.0000 0.412664 11.2292 152 0.0000 0.425966 11.5911 153 0.0000 0.431559 11.7433 154 0.0000 0.436122 11.8675 155 0.0000 0.441810 12.0223 156 0.0000 0.448349 12.2002 157 0.0000 0.456698 12.4274 158 0.0000 0.466770 12.7015 159 0.0000 0.470813 12.8115 160 0.0000 0.479900 13.0587 161 0.0000 0.494851 13.4656 162 0.0000 0.498544 13.5661 163 0.0000 0.502014 13.6605 164 0.0000 0.509426 13.8622 165 0.0000 0.521938 14.2027 166 0.0000 0.527281 14.3480 167 0.0000 0.531029 14.4500 168 0.0000 0.540926 14.7193 169 0.0000 0.543232 14.7821 170 0.0000 0.549143 14.9430 171 0.0000 0.554402 15.0861 172 0.0000 0.558072 15.1859 173 0.0000 0.563106 15.3229 174 0.0000 0.566419 15.4131 175 0.0000 0.578407 15.7393 176 0.0000 0.582043 15.8382 177 0.0000 0.593245 16.1430 178 0.0000 0.601959 16.3801 179 0.0000 0.604791 16.4572 180 0.0000 0.608799 16.5663 181 0.0000 0.615705 16.7542 182 0.0000 0.618420 16.8281 183 0.0000 0.623762 16.9734 184 0.0000 0.627374 17.0717 185 0.0000 0.633196 17.2301 186 0.0000 0.638488 17.3741 187 0.0000 0.643313 17.5054 188 0.0000 0.645045 17.5526 189 0.0000 0.647761 17.6265 190 0.0000 0.651252 17.7215 191 0.0000 0.653055 17.7705 192 0.0000 0.656755 17.8712 193 0.0000 0.660585 17.9754 194 0.0000 0.664804 18.0902 195 0.0000 0.667589 18.1660 196 0.0000 0.672303 18.2943 197 0.0000 0.676520 18.4090 198 0.0000 0.679900 18.5010 199 0.0000 0.681402 18.5419 200 0.0000 0.688576 18.7371 201 0.0000 0.690922 18.8009 202 0.0000 0.693117 18.8607 203 0.0000 0.696354 18.9487 204 0.0000 0.706316 19.2198 205 0.0000 0.714802 19.4508 206 0.0000 0.718609 19.5543 207 0.0000 0.721276 19.6269 208 0.0000 0.729423 19.8486 209 0.0000 0.730856 19.8876 210 0.0000 0.733639 19.9633 211 0.0000 0.744535 20.2598 212 0.0000 0.757037 20.6000 213 0.0000 0.763164 20.7668 214 0.0000 0.766018 20.8444 215 0.0000 0.774645 21.0792 216 0.0000 0.785989 21.3879 217 0.0000 0.795801 21.6548 218 0.0000 0.803815 21.8729 219 0.0000 0.809634 22.0313 220 0.0000 0.829101 22.5610 221 0.0000 0.841355 22.8944 222 0.0000 0.843346 22.9486 223 0.0000 0.846785 23.0422 224 0.0000 0.857675 23.3385 225 0.0000 0.870104 23.6767 226 0.0000 0.892927 24.2978 227 0.0000 0.900576 24.5059 228 0.0000 0.907887 24.7049 229 0.0000 0.918161 24.9844 230 0.0000 0.921453 25.0740 231 0.0000 0.939604 25.5679 232 0.0000 0.969190 26.3730 233 0.0000 0.978507 26.6265 234 0.0000 0.991232 26.9728 235 0.0000 1.003963 27.3192 236 0.0000 1.013463 27.5777 237 0.0000 1.025251 27.8985 238 0.0000 1.048457 28.5300 239 0.0000 1.061727 28.8911 240 0.0000 1.068051 29.0631 241 0.0000 1.070459 29.1287 242 0.0000 1.086498 29.5651 243 0.0000 1.097028 29.8516 244 0.0000 1.112968 30.2854 245 0.0000 1.123431 30.5701 246 0.0000 1.129897 30.7461 247 0.0000 1.147888 31.2356 248 0.0000 1.165371 31.7114 249 0.0000 1.179513 32.0962 250 0.0000 1.191729 32.4286 251 0.0000 1.221923 33.2502 252 0.0000 1.258349 34.2414 253 0.0000 1.275611 34.7111 254 0.0000 1.290870 35.1264 255 0.0000 1.313565 35.7439 256 0.0000 1.323235 36.0070 257 0.0000 1.358024 36.9537 258 0.0000 1.388641 37.7869 259 0.0000 1.397166 38.0188 260 0.0000 1.419312 38.6215 261 0.0000 1.444452 39.3055 262 0.0000 1.474627 40.1266 263 0.0000 1.486641 40.4536 264 0.0000 1.506904 41.0049 265 0.0000 1.531532 41.6751 266 0.0000 1.544409 42.0255 267 0.0000 1.556412 42.3521 268 0.0000 1.564742 42.5788 269 0.0000 1.577014 42.9127 270 0.0000 1.585192 43.1353 271 0.0000 1.597871 43.4803 272 0.0000 1.610165 43.8148 273 0.0000 1.617908 44.0255 274 0.0000 1.634796 44.4851 275 0.0000 1.642635 44.6984 276 0.0000 1.651488 44.9393 277 0.0000 1.673113 45.5277 278 0.0000 1.689489 45.9733 279 0.0000 1.703282 46.3487 280 0.0000 1.721134 46.8344 281 0.0000 1.728589 47.0373 282 0.0000 1.751149 47.6512 283 0.0000 1.767761 48.1032 284 0.0000 1.784113 48.5482 285 0.0000 1.803327 49.0710 286 0.0000 1.817290 49.4510 287 0.0000 1.825184 49.6658 288 0.0000 1.846487 50.2455 289 0.0000 1.850218 50.3470 290 0.0000 1.868030 50.8317 291 0.0000 1.873925 50.9921 292 0.0000 1.885950 51.3193 293 0.0000 1.904145 51.8144 294 0.0000 1.917010 52.1645 295 0.0000 1.931942 52.5708 296 0.0000 1.946795 52.9750 297 0.0000 1.959622 53.3240 298 0.0000 1.960304 53.3426 299 0.0000 1.970854 53.6297 300 0.0000 1.981130 53.9093 301 0.0000 1.997582 54.3570 302 0.0000 1.998664 54.3864 303 0.0000 2.001061 54.4516 304 0.0000 2.016546 54.8730 305 0.0000 2.024581 55.0916 306 0.0000 2.035431 55.3869 307 0.0000 2.042027 55.5664 308 0.0000 2.044858 55.6434 309 0.0000 2.068264 56.2803 310 0.0000 2.076782 56.5121 311 0.0000 2.080346 56.6091 312 0.0000 2.088306 56.8257 313 0.0000 2.092029 56.9270 314 0.0000 2.099116 57.1198 315 0.0000 2.112607 57.4870 316 0.0000 2.116181 57.5842 317 0.0000 2.119843 57.6839 318 0.0000 2.131055 57.9889 319 0.0000 2.136141 58.1274 320 0.0000 2.151497 58.5452 321 0.0000 2.158697 58.7411 322 0.0000 2.164150 58.8895 323 0.0000 2.174231 59.1638 324 0.0000 2.188480 59.5516 325 0.0000 2.206773 60.0494 326 0.0000 2.232579 60.7516 327 0.0000 2.249050 61.1998 328 0.0000 2.256019 61.3894 329 0.0000 2.263931 61.6047 330 0.0000 2.269349 61.7521 331 0.0000 2.300080 62.5884 332 0.0000 2.314977 62.9937 333 0.0000 2.327270 63.3282 334 0.0000 2.340602 63.6910 335 0.0000 2.355882 64.1068 336 0.0000 2.370396 64.5017 337 0.0000 2.392356 65.0993 338 0.0000 2.411176 65.6114 339 0.0000 2.419895 65.8487 340 0.0000 2.429509 66.1103 341 0.0000 2.441387 66.4335 342 0.0000 2.447441 66.5982 343 0.0000 2.455482 66.8171 344 0.0000 2.486553 67.6626 345 0.0000 2.521736 68.6199 346 0.0000 2.536111 69.0111 347 0.0000 2.569393 69.9167 348 0.0000 2.577606 70.1402 349 0.0000 2.607526 70.9544 350 0.0000 2.615659 71.1757 351 0.0000 2.624626 71.4197 352 0.0000 2.648202 72.0613 353 0.0000 2.674349 72.7727 354 0.0000 2.682780 73.0021 355 0.0000 2.727251 74.2123 356 0.0000 2.772620 75.4468 357 0.0000 2.803776 76.2946 358 0.0000 2.833827 77.1124 359 0.0000 2.847082 77.4731 360 0.0000 2.868933 78.0676 361 0.0000 2.886695 78.5510 362 0.0000 2.910914 79.2100 363 0.0000 2.922593 79.5278 364 0.0000 2.967868 80.7598 365 0.0000 2.975212 80.9596 366 0.0000 3.021541 82.2203 367 0.0000 3.028392 82.4067 368 0.0000 3.088542 84.0435 369 0.0000 3.501069 95.2689 370 0.0000 3.596250 97.8589 371 0.0000 3.635237 98.9198 372 0.0000 3.660559 99.6089 373 0.0000 3.717298 101.1528 374 0.0000 3.813723 103.7767 375 0.0000 3.851205 104.7966 376 0.0000 3.932818 107.0174 377 0.0000 3.937360 107.1410 378 0.0000 3.957497 107.6890 379 0.0000 4.014084 109.2288 380 0.0000 4.027793 109.6018 381 0.0000 4.034199 109.7761 382 0.0000 4.040832 109.9566 383 0.0000 4.050861 110.2295 384 0.0000 4.059720 110.4706 385 0.0000 4.063636 110.5772 386 0.0000 4.070830 110.7729 387 0.0000 4.076489 110.9269 388 0.0000 4.083652 111.1218 389 0.0000 4.128434 112.3404 390 0.0000 4.145210 112.7969 391 0.0000 4.158536 113.1595 392 0.0000 4.168688 113.4358 393 0.0000 4.175478 113.6205 394 0.0000 4.181114 113.7739 395 0.0000 4.182297 113.8061 396 0.0000 4.197374 114.2163 397 0.0000 4.204323 114.4054 398 0.0000 4.220214 114.8379 399 0.0000 4.223621 114.9306 400 0.0000 4.230289 115.1120 401 0.0000 4.237939 115.3202 402 0.0000 4.244421 115.4966 403 0.0000 4.252243 115.7094 404 0.0000 4.260124 115.9239 405 0.0000 4.281268 116.4992 406 0.0000 4.338264 118.0502 407 0.0000 4.552202 123.8717 408 0.0000 4.566759 124.2678 409 0.0000 4.596125 125.0669 410 0.0000 4.618157 125.6664 411 0.0000 4.678448 127.3070 412 0.0000 4.698120 127.8424 413 0.0000 4.716535 128.3434 414 0.0000 4.726534 128.6155 415 0.0000 4.730228 128.7161 416 0.0000 4.739512 128.9687 417 0.0000 4.771060 129.8271 418 0.0000 4.796882 130.5298 419 0.0000 4.944742 134.5533 420 0.0000 4.950560 134.7116 421 0.0000 4.968898 135.2106 422 0.0000 4.995693 135.9397 423 0.0000 5.003597 136.1548 424 0.0000 5.015551 136.4801 425 0.0000 5.028363 136.8287 426 0.0000 5.032085 136.9300 427 0.0000 5.043813 137.2491 428 0.0000 5.056734 137.6007 429 0.0000 5.065974 137.8522 430 0.0000 5.074458 138.0830 431 0.0000 5.081532 138.2755 432 0.0000 5.106616 138.9581 433 0.0000 5.147131 140.0606 434 0.0000 5.232294 142.3780 435 0.0000 5.349268 145.5610 436 0.0000 5.488910 149.3608 437 0.0000 6.161233 167.6557 438 0.0000 6.282859 170.9653 439 0.0000 6.356180 172.9604 440 0.0000 6.408296 174.3786 441 0.0000 6.757160 183.8717 442 0.0000 6.985065 190.0733 443 0.0000 31.936937 869.0482 444 0.0000 31.981005 870.2474 445 0.0000 32.017066 871.2287 446 0.0000 32.061368 872.4342 447 0.0000 43.388119 1180.6508 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.751712 4.096461 1 O : -0.663371 0.382044 2 H : 0.364186 0.009739 3 N : -0.854657 0.098087 4 N : -0.851211 0.097262 5 N : -0.845860 0.106209 6 N : -0.877812 0.110645 7 C : -0.068348 -0.000772 8 C : 0.080499 0.000441 9 C : 0.115469 0.000769 10 C : 0.087823 0.000010 11 C : 0.108236 0.003488 12 C : -0.049007 -0.001392 13 C : 0.080373 0.000561 14 C : 0.092152 0.002458 15 C : -0.051855 -0.000817 16 C : -0.046858 -0.000728 17 C : 0.049234 -0.001172 18 C : -0.183424 0.002161 19 C : 0.051788 -0.000187 20 H : 0.152010 0.005807 21 H : 0.148657 -0.000057 22 H : 0.149048 0.000058 23 H : 0.146069 0.004656 24 H : 0.139299 0.009923 25 H : 0.138060 0.000319 26 H : 0.153122 -0.000201 27 H : 0.151137 -0.000413 28 H : 0.140368 0.010984 29 H : 0.143372 0.000629 30 H : 0.150950 -0.000074 31 H : 0.152885 0.004592 32 H : 0.148810 0.006573 33 H : 0.154727 0.000094 34 H : 0.149895 0.000008 35 H : 0.155714 0.004898 36 H : 0.149149 0.007163 37 H : 0.148671 0.000572 38 H : 0.181655 0.000643 39 H : 0.183678 0.001642 40 H : 0.151821 0.006551 41 H : 0.172993 0.001391 42 H : 0.184120 0.000805 43 H : 0.149020 0.008806 44 H : 0.175015 0.001093 45 H : 0.150056 0.007110 46 H : 0.177326 0.001110 47 H : 0.155771 0.007976 48 H : 0.175249 0.000821 49 H : 0.182283 0.001255 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.522063 s : 6.522063 pz : 4.152422 p : 12.491300 px : 4.168866 py : 4.170012 dz2 : 1.272621 d : 6.233634 dxz : 1.222666 dyz : 1.340402 dx2y2 : 1.373773 dxy : 1.024171 f0 : 0.000463 f : 0.001291 f+1 : 0.000189 f-1 : 0.000211 f+2 : 0.000153 f-2 : 0.000019 f+3 : 0.000133 f-3 : 0.000122 1 O s : 3.816031 s : 3.816031 pz : 1.513119 p : 4.831179 px : 1.561351 py : 1.756709 dz2 : 0.003146 d : 0.014783 dxz : 0.006190 dyz : 0.002034 dx2y2 : 0.002575 dxy : 0.000837 f0 : 0.000291 f : 0.001378 f+1 : 0.000404 f-1 : 0.000204 f+2 : 0.000334 f-2 : 0.000043 f+3 : 0.000080 f-3 : 0.000021 2 H s : 0.586004 s : 0.586004 pz : 0.018554 p : 0.049810 px : 0.016626 py : 0.014631 3 N s : 3.566359 s : 3.566359 pz : 1.348519 p : 4.193110 px : 1.578315 py : 1.266277 dz2 : 0.021998 d : 0.092127 dxz : 0.016800 dyz : 0.021036 dx2y2 : 0.016591 dxy : 0.015702 f0 : 0.000723 f : 0.003062 f+1 : 0.000373 f-1 : 0.000241 f+2 : 0.000658 f-2 : 0.000292 f+3 : 0.000386 f-3 : 0.000388 4 N s : 3.562436 s : 3.562436 pz : 1.363535 p : 4.193991 px : 1.274001 py : 1.556455 dz2 : 0.021059 d : 0.091749 dxz : 0.020645 dyz : 0.017580 dx2y2 : 0.017431 dxy : 0.015034 f0 : 0.000550 f : 0.003034 f+1 : 0.000270 f-1 : 0.000466 f+2 : 0.000634 f-2 : 0.000397 f+3 : 0.000300 f-3 : 0.000416 5 N s : 3.558241 s : 3.558241 pz : 1.353301 p : 4.193473 px : 1.565047 py : 1.275126 dz2 : 0.019295 d : 0.090953 dxz : 0.015822 dyz : 0.023045 dx2y2 : 0.016272 dxy : 0.016520 f0 : 0.000307 f : 0.003192 f+1 : 0.000374 f-1 : 0.000647 f+2 : 0.000589 f-2 : 0.000534 f+3 : 0.000366 f-3 : 0.000375 6 N s : 3.562991 s : 3.562991 pz : 1.395665 p : 4.218352 px : 1.266071 py : 1.556615 dz2 : 0.019442 d : 0.093233 dxz : 0.023082 dyz : 0.015605 dx2y2 : 0.017069 dxy : 0.018036 f0 : 0.000266 f : 0.003235 f+1 : 0.000675 f-1 : 0.000397 f+2 : 0.000621 f-2 : 0.000523 f+3 : 0.000406 f-3 : 0.000347 7 C s : 3.028339 s : 3.028339 pz : 0.918376 p : 2.997247 px : 0.978376 py : 1.100495 dz2 : 0.007463 d : 0.042763 dxz : 0.010855 dyz : 0.010674 dx2y2 : 0.011992 dxy : 0.001778 8 C s : 2.950045 s : 2.950045 pz : 0.993843 p : 2.920427 px : 1.062619 py : 0.863966 dz2 : 0.004322 d : 0.049028 dxz : 0.011563 dyz : 0.012978 dx2y2 : 0.011484 dxy : 0.008682 9 C s : 2.933939 s : 2.933939 pz : 0.985189 p : 2.900264 px : 0.878590 py : 1.036485 dz2 : 0.006306 d : 0.050328 dxz : 0.014751 dyz : 0.010789 dx2y2 : 0.011604 dxy : 0.006879 10 C s : 2.947560 s : 2.947560 pz : 1.046511 p : 2.915091 px : 0.816460 py : 1.052120 dz2 : 0.011297 d : 0.049527 dxz : 0.010165 dyz : 0.005199 dx2y2 : 0.014011 dxy : 0.008855 11 C s : 2.940769 s : 2.940769 pz : 1.038188 p : 2.901502 px : 1.040852 py : 0.822462 dz2 : 0.010013 d : 0.049493 dxz : 0.006771 dyz : 0.008846 dx2y2 : 0.014443 dxy : 0.009420 12 C s : 3.020487 s : 3.020487 pz : 0.944406 p : 2.986098 px : 0.983640 py : 1.058052 dz2 : 0.010264 d : 0.042423 dxz : 0.008456 dyz : 0.008183 dx2y2 : 0.012167 dxy : 0.003352 13 C s : 2.950202 s : 2.950202 pz : 0.989459 p : 2.919372 px : 1.045085 py : 0.884827 dz2 : 0.008121 d : 0.050053 dxz : 0.008386 dyz : 0.014025 dx2y2 : 0.012570 dxy : 0.006951 14 C s : 2.941034 s : 2.941034 pz : 1.025827 p : 2.917986 px : 0.830592 py : 1.061568 dz2 : 0.006675 d : 0.048829 dxz : 0.009913 dyz : 0.009760 dx2y2 : 0.013335 dxy : 0.009145 15 C s : 3.025506 s : 3.025506 pz : 0.947815 p : 2.983943 px : 1.090272 py : 0.945857 dz2 : 0.008466 d : 0.042407 dxz : 0.007909 dyz : 0.010660 dx2y2 : 0.012552 dxy : 0.002819 16 C s : 3.014913 s : 3.014913 pz : 0.940447 p : 2.989744 px : 1.103736 py : 0.945561 dz2 : 0.006033 d : 0.042201 dxz : 0.011126 dyz : 0.011331 dx2y2 : 0.011363 dxy : 0.002349 17 C s : 2.960346 s : 2.960346 pz : 0.918465 p : 2.940337 px : 0.985104 py : 1.036769 dz2 : 0.008517 d : 0.050082 dxz : 0.013889 dyz : 0.010251 dx2y2 : 0.011220 dxy : 0.006205 18 C s : 3.028930 s : 3.028930 pz : 1.072067 p : 3.117284 px : 1.012829 py : 1.032387 dz2 : 0.006018 d : 0.037210 dxz : 0.006137 dyz : 0.007554 dx2y2 : 0.008798 dxy : 0.008704 19 C s : 2.963484 s : 2.963484 pz : 0.901350 p : 2.934633 px : 1.038292 py : 0.994990 dz2 : 0.010176 d : 0.050095 dxz : 0.007708 dyz : 0.014907 dx2y2 : 0.011469 dxy : 0.005836 20 H s : 0.847990 s : 0.847990 21 H s : 0.851343 s : 0.851343 22 H s : 0.850952 s : 0.850952 23 H s : 0.853931 s : 0.853931 24 H s : 0.860701 s : 0.860701 25 H s : 0.861940 s : 0.861940 26 H s : 0.846878 s : 0.846878 27 H s : 0.848863 s : 0.848863 28 H s : 0.859632 s : 0.859632 29 H s : 0.856628 s : 0.856628 30 H s : 0.849050 s : 0.849050 31 H s : 0.847115 s : 0.847115 32 H s : 0.851190 s : 0.851190 33 H s : 0.845273 s : 0.845273 34 H s : 0.850105 s : 0.850105 35 H s : 0.844286 s : 0.844286 36 H s : 0.850851 s : 0.850851 37 H s : 0.851329 s : 0.851329 38 H s : 0.818345 s : 0.818345 39 H s : 0.816322 s : 0.816322 40 H s : 0.848179 s : 0.848179 41 H s : 0.827007 s : 0.827007 42 H s : 0.815880 s : 0.815880 43 H s : 0.850980 s : 0.850980 44 H s : 0.824985 s : 0.824985 45 H s : 0.849944 s : 0.849944 46 H s : 0.822674 s : 0.822674 47 H s : 0.844229 s : 0.844229 48 H s : 0.824751 s : 0.824751 49 H s : 0.817717 s : 0.817717 SPIN 0 Fes : 0.057780 s : 0.057780 pz : 0.045187 p : 0.068015 px : 0.013053 py : 0.009775 dz2 : 0.764687 d : 3.970532 dxz : 0.831759 dyz : 0.732617 dx2y2 : 0.673793 dxy : 0.967675 f0 : 0.000024 f : 0.000133 f+1 : 0.000030 f-1 : 0.000040 f+2 : 0.000028 f-2 : 0.000002 f+3 : 0.000003 f-3 : 0.000007 1 O s : 0.014841 s : 0.014841 pz : 0.115442 p : 0.365676 px : 0.081814 py : 0.168420 dz2 : 0.000422 d : 0.001529 dxz : 0.000665 dyz : 0.000210 dx2y2 : 0.000100 dxy : 0.000131 f0 : -0.000002 f : -0.000001 f+1 : 0.000027 f-1 : -0.000012 f+2 : -0.000015 f-2 : 0.000007 f+3 : -0.000005 f-3 : -0.000001 2 H s : 0.007003 s : 0.007003 pz : 0.000681 p : 0.002736 px : 0.000595 py : 0.001460 3 N s : 0.007982 s : 0.007982 pz : 0.006442 p : 0.089087 px : 0.077878 py : 0.004767 dz2 : 0.000061 d : 0.000957 dxz : 0.000466 dyz : 0.000089 dx2y2 : -0.000085 dxy : 0.000426 f0 : 0.000011 f : 0.000061 f+1 : 0.000008 f-1 : -0.000006 f+2 : 0.000013 f-2 : 0.000001 f+3 : 0.000033 f-3 : 0.000000 4 N s : 0.008446 s : 0.008446 pz : 0.013263 p : 0.087628 px : 0.007122 py : 0.067244 dz2 : 0.000163 d : 0.001113 dxz : 0.000132 dyz : 0.000419 dx2y2 : -0.000028 dxy : 0.000428 f0 : 0.000018 f : 0.000075 f+1 : -0.000005 f-1 : 0.000005 f+2 : 0.000017 f-2 : 0.000008 f+3 : -0.000000 f-3 : 0.000032 5 N s : 0.006490 s : 0.006490 pz : 0.014272 p : 0.098815 px : 0.079814 py : 0.004729 dz2 : 0.000024 d : 0.000872 dxz : 0.000454 dyz : 0.000044 dx2y2 : 0.000080 dxy : 0.000270 f0 : 0.000017 f : 0.000032 f+1 : -0.000008 f-1 : -0.000000 f+2 : -0.000003 f-2 : 0.000009 f+3 : 0.000027 f-3 : -0.000011 6 N s : 0.007675 s : 0.007675 pz : 0.019120 p : 0.101867 px : 0.003687 py : 0.079060 dz2 : 0.000161 d : 0.001049 dxz : 0.000103 dyz : 0.000433 dx2y2 : 0.000159 dxy : 0.000193 f0 : 0.000023 f : 0.000055 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000010 f+3 : -0.000009 f-3 : 0.000022 7 C s : -0.000406 s : -0.000406 pz : -0.002586 p : -0.001102 px : 0.001593 py : -0.000108 dz2 : 0.000402 d : 0.000735 dxz : 0.000033 dyz : 0.000016 dx2y2 : 0.000283 dxy : 0.000001 8 C s : 0.000470 s : 0.000470 pz : 0.000544 p : -0.000703 px : 0.000334 py : -0.001581 dz2 : 0.000045 d : 0.000674 dxz : 0.000229 dyz : 0.000026 dx2y2 : 0.000049 dxy : 0.000326 9 C s : -0.000019 s : -0.000019 pz : -0.001572 p : 0.000046 px : 0.001935 py : -0.000317 dz2 : 0.000023 d : 0.000742 dxz : 0.000020 dyz : 0.000274 dx2y2 : 0.000137 dxy : 0.000289 10 C s : 0.000069 s : 0.000069 pz : -0.000057 p : -0.000784 px : -0.000396 py : -0.000330 dz2 : 0.000022 d : 0.000726 dxz : 0.000041 dyz : 0.000029 dx2y2 : 0.000211 dxy : 0.000424 11 C s : 0.000864 s : 0.000864 pz : 0.001387 p : 0.002125 px : 0.000548 py : 0.000190 dz2 : 0.000002 d : 0.000499 dxz : 0.000058 dyz : 0.000006 dx2y2 : 0.000122 dxy : 0.000310 12 C s : -0.000370 s : -0.000370 pz : -0.001408 p : -0.001743 px : 0.000415 py : -0.000750 dz2 : 0.000239 d : 0.000721 dxz : 0.000044 dyz : 0.000053 dx2y2 : 0.000373 dxy : 0.000013 13 C s : 0.000166 s : 0.000166 pz : -0.001105 p : -0.000264 px : 0.000254 py : 0.000587 dz2 : 0.000021 d : 0.000659 dxz : 0.000201 dyz : 0.000023 dx2y2 : 0.000169 dxy : 0.000245 14 C s : 0.000709 s : 0.000709 pz : 0.000653 p : 0.001232 px : 0.000016 py : 0.000563 dz2 : 0.000030 d : 0.000518 dxz : 0.000021 dyz : 0.000074 dx2y2 : 0.000033 dxy : 0.000360 15 C s : -0.000389 s : -0.000389 pz : -0.001731 p : -0.001045 px : -0.000287 py : 0.000973 dz2 : 0.000259 d : 0.000618 dxz : 0.000042 dyz : 0.000019 dx2y2 : 0.000286 dxy : 0.000011 16 C s : -0.000340 s : -0.000340 pz : -0.002314 p : -0.001007 px : 0.000089 py : 0.001218 dz2 : 0.000369 d : 0.000619 dxz : 0.000018 dyz : 0.000026 dx2y2 : 0.000196 dxy : 0.000011 17 C s : -0.000996 s : -0.000996 pz : -0.000824 p : -0.000941 px : -0.000009 py : -0.000108 dz2 : 0.000033 d : 0.000766 dxz : 0.000067 dyz : 0.000399 dx2y2 : 0.000254 dxy : 0.000012 18 C s : 0.000255 s : 0.000255 pz : 0.000478 p : 0.001921 px : 0.000758 py : 0.000685 dz2 : 0.000001 d : -0.000016 dxz : -0.000017 dyz : -0.000014 dx2y2 : 0.000017 dxy : -0.000002 19 C s : -0.000231 s : -0.000231 pz : -0.000943 p : -0.000675 px : -0.000031 py : 0.000299 dz2 : 0.000076 d : 0.000719 dxz : 0.000311 dyz : 0.000047 dx2y2 : 0.000247 dxy : 0.000038 20 H s : 0.005807 s : 0.005807 21 H s : -0.000057 s : -0.000057 22 H s : 0.000058 s : 0.000058 23 H s : 0.004656 s : 0.004656 24 H s : 0.009923 s : 0.009923 25 H s : 0.000319 s : 0.000319 26 H s : -0.000201 s : -0.000201 27 H s : -0.000413 s : -0.000413 28 H s : 0.010984 s : 0.010984 29 H s : 0.000629 s : 0.000629 30 H s : -0.000074 s : -0.000074 31 H s : 0.004592 s : 0.004592 32 H s : 0.006573 s : 0.006573 33 H s : 0.000094 s : 0.000094 34 H s : 0.000008 s : 0.000008 35 H s : 0.004898 s : 0.004898 36 H s : 0.007163 s : 0.007163 37 H s : 0.000572 s : 0.000572 38 H s : 0.000643 s : 0.000643 39 H s : 0.001642 s : 0.001642 40 H s : 0.006551 s : 0.006551 41 H s : 0.001391 s : 0.001391 42 H s : 0.000805 s : 0.000805 43 H s : 0.008806 s : 0.008806 44 H s : 0.001093 s : 0.001093 45 H s : 0.007110 s : 0.007110 46 H s : 0.001110 s : 0.001110 47 H s : 0.007976 s : 0.007976 48 H s : 0.000821 s : 0.000821 49 H s : 0.001255 s : 0.001255 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: 0.107019 4.040316 1 O : -0.269329 0.377627 2 H : 0.179666 0.015750 3 N : -0.724439 0.113451 4 N : -0.722001 0.112373 5 N : -0.724870 0.122203 6 N : -0.723851 0.123158 7 C : -0.039866 0.001006 8 C : 0.057663 0.000674 9 C : 0.065208 0.002535 10 C : 0.061967 0.001001 11 C : 0.064099 0.002968 12 C : -0.038228 0.000475 13 C : 0.063089 0.001739 14 C : 0.060484 0.001960 15 C : -0.036378 0.000437 16 C : -0.034875 0.000765 17 C : 0.047777 0.002347 18 C : -0.205274 0.001674 19 C : 0.046808 0.001663 20 H : 0.163694 0.004737 21 H : 0.160552 -0.000002 22 H : 0.164207 -0.000045 23 H : 0.159882 0.003848 24 H : 0.153636 0.007624 25 H : 0.153627 0.000620 26 H : 0.147160 -0.000116 27 H : 0.166736 -0.000305 28 H : 0.154807 0.008427 29 H : 0.156027 0.000917 30 H : 0.163213 -0.000065 31 H : 0.164670 0.003681 32 H : 0.162368 0.005164 33 H : 0.161707 0.000425 34 H : 0.162809 0.000057 35 H : 0.164807 0.004106 36 H : 0.161480 0.005804 37 H : 0.160609 0.000673 38 H : 0.163356 0.000325 39 H : 0.160773 0.001020 40 H : 0.151725 0.005239 41 H : 0.152662 0.001104 42 H : 0.164915 0.000654 43 H : 0.150507 0.006857 44 H : 0.154029 0.000829 45 H : 0.151030 0.005736 46 H : 0.163061 0.000603 47 H : 0.152686 0.006332 48 H : 0.159926 0.000586 49 H : 0.158670 0.001043 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.319821 s : 6.319821 pz : 4.209164 p : 12.657522 px : 4.221987 py : 4.226371 dz2 : 1.403226 d : 6.913635 dxz : 1.323072 dyz : 1.451137 dx2y2 : 1.607788 dxy : 1.128413 f0 : 0.000799 f : 0.002002 f+1 : 0.000275 f-1 : 0.000297 f+2 : 0.000251 f-2 : 0.000025 f+3 : 0.000186 f-3 : 0.000169 1 O s : 3.481500 s : 3.481500 pz : 1.517335 p : 4.751108 px : 1.553558 py : 1.680214 dz2 : 0.012134 d : 0.034057 dxz : 0.012336 dyz : 0.005183 dx2y2 : 0.003881 dxy : 0.000524 f0 : 0.000727 f : 0.002664 f+1 : 0.000785 f-1 : 0.000366 f+2 : 0.000633 f-2 : 0.000026 f+3 : 0.000125 f-3 : 0.000002 2 H s : 0.652721 s : 0.652721 pz : 0.058720 p : 0.167612 px : 0.068828 py : 0.040065 3 N s : 3.221876 s : 3.221876 pz : 1.335333 p : 4.170444 px : 1.523209 py : 1.311902 dz2 : 0.074146 d : 0.311034 dxz : 0.053867 dyz : 0.077121 dx2y2 : 0.061598 dxy : 0.044302 f0 : 0.004094 f : 0.021084 f+1 : 0.002815 f-1 : 0.002679 f+2 : 0.003583 f-2 : 0.003113 f+3 : 0.002428 f-3 : 0.002371 4 N s : 3.222039 s : 3.222039 pz : 1.350297 p : 4.169609 px : 1.317072 py : 1.502239 dz2 : 0.067734 d : 0.309366 dxz : 0.074826 dyz : 0.059595 dx2y2 : 0.064678 dxy : 0.042532 f0 : 0.003596 f : 0.020988 f+1 : 0.002902 f-1 : 0.002921 f+2 : 0.003596 f-2 : 0.003110 f+3 : 0.002245 f-3 : 0.002617 5 N s : 3.217444 s : 3.217444 pz : 1.348475 p : 4.174468 px : 1.518109 py : 1.307883 dz2 : 0.061396 d : 0.311470 dxz : 0.055374 dyz : 0.087018 dx2y2 : 0.064980 dxy : 0.042703 f0 : 0.002757 f : 0.021487 f+1 : 0.002379 f-1 : 0.004365 f+2 : 0.003265 f-2 : 0.003834 f+3 : 0.002432 f-3 : 0.002456 6 N s : 3.211916 s : 3.211916 pz : 1.357383 p : 4.173985 px : 1.308741 py : 1.507861 dz2 : 0.059022 d : 0.316361 dxz : 0.088177 dyz : 0.056901 dx2y2 : 0.066382 dxy : 0.045879 f0 : 0.002689 f : 0.021589 f+1 : 0.004437 f-1 : 0.002405 f+2 : 0.003277 f-2 : 0.003643 f+3 : 0.002644 f-3 : 0.002494 7 C s : 2.878371 s : 2.878371 pz : 0.947674 p : 3.068491 px : 1.008774 py : 1.112043 dz2 : 0.016056 d : 0.093004 dxz : 0.020550 dyz : 0.025813 dx2y2 : 0.027137 dxy : 0.003448 8 C s : 2.835660 s : 2.835660 pz : 1.056237 p : 2.997018 px : 1.051281 py : 0.889500 dz2 : 0.008729 d : 0.109659 dxz : 0.027955 dyz : 0.027919 dx2y2 : 0.024685 dxy : 0.020371 9 C s : 2.834819 s : 2.834819 pz : 0.969054 p : 2.988170 px : 0.931559 py : 1.087558 dz2 : 0.014987 d : 0.111803 dxz : 0.031324 dyz : 0.024033 dx2y2 : 0.026046 dxy : 0.015414 10 C s : 2.834140 s : 2.834140 pz : 1.044992 p : 2.993238 px : 0.869223 py : 1.079023 dz2 : 0.026449 d : 0.110655 dxz : 0.023012 dyz : 0.010541 dx2y2 : 0.029385 dxy : 0.021268 11 C s : 2.836359 s : 2.836359 pz : 1.089373 p : 2.989492 px : 1.053468 py : 0.846652 dz2 : 0.020477 d : 0.110050 dxz : 0.016297 dyz : 0.021255 dx2y2 : 0.029900 dxy : 0.022121 12 C s : 2.878062 s : 2.878062 pz : 0.962494 p : 3.068092 px : 1.028122 py : 1.077476 dz2 : 0.023677 d : 0.092074 dxz : 0.015908 dyz : 0.017684 dx2y2 : 0.028389 dxy : 0.006416 13 C s : 2.833519 s : 2.833519 pz : 0.982462 p : 2.991605 px : 1.083495 py : 0.925648 dz2 : 0.019836 d : 0.111787 dxz : 0.018016 dyz : 0.029532 dx2y2 : 0.028245 dxy : 0.016157 14 C s : 2.836371 s : 2.836371 pz : 1.091988 p : 2.994124 px : 0.847342 py : 1.054793 dz2 : 0.013369 d : 0.109022 dxz : 0.022625 dyz : 0.022999 dx2y2 : 0.028170 dxy : 0.021859 15 C s : 2.879237 s : 2.879237 pz : 0.973667 p : 3.065011 px : 1.102224 py : 0.989119 dz2 : 0.019407 d : 0.092130 dxz : 0.018245 dyz : 0.020285 dx2y2 : 0.028449 dxy : 0.005745 16 C s : 2.876353 s : 2.876353 pz : 0.966780 p : 3.066193 px : 1.109538 py : 0.989876 dz2 : 0.013133 d : 0.092329 dxz : 0.026845 dyz : 0.021902 dx2y2 : 0.025588 dxy : 0.004860 17 C s : 2.842243 s : 2.842243 pz : 0.912263 p : 2.998866 px : 1.003687 py : 1.082916 dz2 : 0.019718 d : 0.111113 dxz : 0.028530 dyz : 0.022831 dx2y2 : 0.027467 dxy : 0.012568 18 C s : 2.893674 s : 2.893674 pz : 1.119968 p : 3.222856 px : 1.045559 py : 1.057329 dz2 : 0.014682 d : 0.088744 dxz : 0.013497 dyz : 0.016727 dx2y2 : 0.024071 dxy : 0.019767 19 C s : 2.840777 s : 2.840777 pz : 0.908933 p : 3.000862 px : 1.076306 py : 1.015623 dz2 : 0.023433 d : 0.111552 dxz : 0.016448 dyz : 0.031536 dx2y2 : 0.027320 dxy : 0.012815 20 H s : 0.836306 s : 0.836306 21 H s : 0.839448 s : 0.839448 22 H s : 0.835793 s : 0.835793 23 H s : 0.840118 s : 0.840118 24 H s : 0.846364 s : 0.846364 25 H s : 0.846373 s : 0.846373 26 H s : 0.852840 s : 0.852840 27 H s : 0.833264 s : 0.833264 28 H s : 0.845193 s : 0.845193 29 H s : 0.843973 s : 0.843973 30 H s : 0.836787 s : 0.836787 31 H s : 0.835330 s : 0.835330 32 H s : 0.837632 s : 0.837632 33 H s : 0.838293 s : 0.838293 34 H s : 0.837191 s : 0.837191 35 H s : 0.835193 s : 0.835193 36 H s : 0.838520 s : 0.838520 37 H s : 0.839391 s : 0.839391 38 H s : 0.836644 s : 0.836644 39 H s : 0.839227 s : 0.839227 40 H s : 0.848275 s : 0.848275 41 H s : 0.847338 s : 0.847338 42 H s : 0.835085 s : 0.835085 43 H s : 0.849493 s : 0.849493 44 H s : 0.845971 s : 0.845971 45 H s : 0.848970 s : 0.848970 46 H s : 0.836939 s : 0.836939 47 H s : 0.847314 s : 0.847314 48 H s : 0.840074 s : 0.840074 49 H s : 0.841330 s : 0.841330 SPIN 0 Fes : 0.011335 s : 0.011335 pz : 0.054351 p : 0.068110 px : 0.007549 py : 0.006209 dz2 : 0.753634 d : 3.960606 dxz : 0.826888 dyz : 0.737842 dx2y2 : 0.680666 dxy : 0.961576 f0 : 0.000063 f : 0.000264 f+1 : 0.000048 f-1 : 0.000063 f+2 : 0.000070 f-2 : 0.000003 f+3 : 0.000005 f-3 : 0.000013 1 O s : 0.016831 s : 0.016831 pz : 0.110872 p : 0.348386 px : 0.079062 py : 0.158452 dz2 : 0.003983 d : 0.011751 dxz : 0.004810 dyz : 0.002471 dx2y2 : 0.000310 dxy : 0.000176 f0 : 0.000324 f : 0.000660 f+1 : 0.000113 f-1 : 0.000182 f+2 : 0.000021 f-2 : 0.000021 f+3 : -0.000002 f-3 : -0.000000 2 H s : 0.005285 s : 0.005285 pz : 0.003312 p : 0.010465 px : 0.002273 py : 0.004880 3 N s : 0.012435 s : 0.012435 pz : 0.008426 p : 0.096673 px : 0.082558 py : 0.005689 dz2 : 0.000290 d : 0.003920 dxz : 0.001751 dyz : 0.000160 dx2y2 : 0.000460 dxy : 0.001259 f0 : 0.000053 f : 0.000423 f+1 : 0.000062 f-1 : 0.000025 f+2 : 0.000086 f-2 : 0.000009 f+3 : 0.000122 f-3 : 0.000066 4 N s : 0.012035 s : 0.012035 pz : 0.014454 p : 0.095237 px : 0.008129 py : 0.072654 dz2 : 0.000599 d : 0.004617 dxz : 0.000292 dyz : 0.001752 dx2y2 : 0.000724 dxy : 0.001250 f0 : 0.000048 f : 0.000483 f+1 : 0.000023 f-1 : 0.000079 f+2 : 0.000131 f-2 : 0.000029 f+3 : 0.000082 f-3 : 0.000091 5 N s : 0.012945 s : 0.012945 pz : 0.015324 p : 0.105260 px : 0.085250 py : 0.004686 dz2 : 0.000124 d : 0.003678 dxz : 0.001652 dyz : 0.000084 dx2y2 : 0.000923 dxy : 0.000894 f0 : 0.000017 f : 0.000321 f+1 : 0.000071 f-1 : 0.000011 f+2 : 0.000108 f-2 : 0.000018 f+3 : 0.000062 f-3 : 0.000033 6 N s : 0.012473 s : 0.012473 pz : 0.019294 p : 0.106122 px : 0.004230 py : 0.082597 dz2 : 0.000432 d : 0.004191 dxz : 0.000142 dyz : 0.001736 dx2y2 : 0.001239 dxy : 0.000642 f0 : 0.000018 f : 0.000373 f+1 : 0.000011 f-1 : 0.000105 f+2 : 0.000148 f-2 : 0.000025 f+3 : 0.000024 f-3 : 0.000041 7 C s : -0.000370 s : -0.000370 pz : -0.001616 p : -0.000516 px : 0.001220 py : -0.000120 dz2 : 0.000853 d : 0.001893 dxz : 0.000177 dyz : 0.000042 dx2y2 : 0.000815 dxy : 0.000006 8 C s : -0.000311 s : -0.000311 pz : 0.000246 p : -0.000820 px : 0.000007 py : -0.001073 dz2 : 0.000101 d : 0.001805 dxz : 0.000652 dyz : 0.000117 dx2y2 : 0.000090 dxy : 0.000844 9 C s : 0.000127 s : 0.000127 pz : -0.001357 p : 0.000566 px : 0.001721 py : 0.000202 dz2 : 0.000060 d : 0.001842 dxz : 0.000144 dyz : 0.000627 dx2y2 : 0.000321 dxy : 0.000689 10 C s : -0.000262 s : -0.000262 pz : -0.000216 p : -0.000619 px : -0.000134 py : -0.000269 dz2 : 0.000047 d : 0.001881 dxz : 0.000215 dyz : 0.000068 dx2y2 : 0.000463 dxy : 0.001088 11 C s : 0.000033 s : 0.000033 pz : 0.000959 p : 0.001605 px : 0.000394 py : 0.000252 dz2 : 0.000029 d : 0.001330 dxz : 0.000175 dyz : 0.000025 dx2y2 : 0.000232 dxy : 0.000870 12 C s : -0.000440 s : -0.000440 pz : -0.000914 p : -0.000913 px : 0.000621 py : -0.000620 dz2 : 0.000518 d : 0.001829 dxz : 0.000201 dyz : 0.000109 dx2y2 : 0.000949 dxy : 0.000050 13 C s : 0.000161 s : 0.000161 pz : -0.000878 p : -0.000098 px : 0.000216 py : 0.000564 dz2 : 0.000037 d : 0.001677 dxz : 0.000500 dyz : 0.000118 dx2y2 : 0.000392 dxy : 0.000630 14 C s : -0.000055 s : -0.000055 pz : 0.000328 p : 0.000636 px : -0.000015 py : 0.000323 dz2 : 0.000064 d : 0.001379 dxz : 0.000093 dyz : 0.000238 dx2y2 : 0.000063 dxy : 0.000920 15 C s : -0.000425 s : -0.000425 pz : -0.001128 p : -0.000760 px : -0.000218 py : 0.000586 dz2 : 0.000589 d : 0.001622 dxz : 0.000091 dyz : 0.000103 dx2y2 : 0.000812 dxy : 0.000028 16 C s : -0.000358 s : -0.000358 pz : -0.001504 p : -0.000518 px : 0.000052 py : 0.000934 dz2 : 0.000804 d : 0.001641 dxz : 0.000043 dyz : 0.000120 dx2y2 : 0.000636 dxy : 0.000038 17 C s : 0.000256 s : 0.000256 pz : -0.000483 p : 0.000283 px : -0.000075 py : 0.000841 dz2 : 0.000069 d : 0.001808 dxz : 0.000127 dyz : 0.000999 dx2y2 : 0.000576 dxy : 0.000036 18 C s : 0.000134 s : 0.000134 pz : 0.000125 p : 0.001576 px : 0.000769 py : 0.000683 dz2 : 0.000005 d : -0.000036 dxz : -0.000032 dyz : -0.000027 dx2y2 : 0.000017 dxy : 0.000001 19 C s : 0.000128 s : 0.000128 pz : -0.000690 p : -0.000230 px : 0.000355 py : 0.000105 dz2 : 0.000136 d : 0.001765 dxz : 0.000831 dyz : 0.000098 dx2y2 : 0.000597 dxy : 0.000103 20 H s : 0.004737 s : 0.004737 21 H s : -0.000002 s : -0.000002 22 H s : -0.000045 s : -0.000045 23 H s : 0.003848 s : 0.003848 24 H s : 0.007624 s : 0.007624 25 H s : 0.000620 s : 0.000620 26 H s : -0.000116 s : -0.000116 27 H s : -0.000305 s : -0.000305 28 H s : 0.008427 s : 0.008427 29 H s : 0.000917 s : 0.000917 30 H s : -0.000065 s : -0.000065 31 H s : 0.003681 s : 0.003681 32 H s : 0.005164 s : 0.005164 33 H s : 0.000425 s : 0.000425 34 H s : 0.000057 s : 0.000057 35 H s : 0.004106 s : 0.004106 36 H s : 0.005804 s : 0.005804 37 H s : 0.000673 s : 0.000673 38 H s : 0.000325 s : 0.000325 39 H s : 0.001020 s : 0.001020 40 H s : 0.005239 s : 0.005239 41 H s : 0.001104 s : 0.001104 42 H s : 0.000654 s : 0.000654 43 H s : 0.006857 s : 0.006857 44 H s : 0.000829 s : 0.000829 45 H s : 0.005736 s : 0.005736 46 H s : 0.000603 s : 0.000603 47 H s : 0.006332 s : 0.006332 48 H s : 0.000586 s : 0.000586 49 H s : 0.001043 s : 0.001043 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Fe 25.2483 26.0000 0.7517 6.9783 3.5748 3.4034 1 O 8.6634 8.0000 -0.6634 2.0571 1.9932 0.0639 2 H 0.6358 1.0000 0.3642 0.8924 0.8923 0.0000 3 N 7.8547 7.0000 -0.8547 3.5273 3.5160 0.0113 4 N 7.8512 7.0000 -0.8512 3.5848 3.5741 0.0107 5 N 7.8459 7.0000 -0.8459 3.5248 3.5113 0.0134 6 N 7.8778 7.0000 -0.8778 3.5864 3.5730 0.0134 7 C 6.0683 6.0000 -0.0683 3.8384 3.8384 0.0000 8 C 5.9195 6.0000 0.0805 3.9875 3.9874 0.0000 9 C 5.8845 6.0000 0.1155 3.9357 3.9357 0.0000 10 C 5.9122 6.0000 0.0878 3.9842 3.9842 0.0000 11 C 5.8918 6.0000 0.1082 3.9372 3.9371 0.0000 12 C 6.0490 6.0000 -0.0490 3.8330 3.8330 0.0000 13 C 5.9196 6.0000 0.0804 3.9455 3.9455 0.0000 14 C 5.9078 6.0000 0.0922 3.9617 3.9616 0.0000 15 C 6.0519 6.0000 -0.0519 3.8406 3.8406 0.0000 16 C 6.0469 6.0000 -0.0469 3.8167 3.8167 0.0000 17 C 5.9508 6.0000 0.0492 3.9585 3.9584 0.0000 18 C 6.1834 6.0000 -0.1834 4.1360 4.1360 0.0000 19 C 5.9482 6.0000 0.0518 3.9421 3.9421 0.0000 20 H 0.8480 1.0000 0.1520 0.9534 0.9534 0.0000 21 H 0.8513 1.0000 0.1487 0.9709 0.9709 0.0000 22 H 0.8510 1.0000 0.1490 0.9664 0.9664 -0.0000 23 H 0.8539 1.0000 0.1461 0.9561 0.9560 0.0000 24 H 0.8607 1.0000 0.1393 0.9552 0.9551 0.0001 25 H 0.8619 1.0000 0.1381 0.9685 0.9685 0.0000 26 H 0.8469 1.0000 0.1531 0.9556 0.9556 0.0000 27 H 0.8489 1.0000 0.1511 0.9430 0.9430 0.0000 28 H 0.8596 1.0000 0.1404 0.9543 0.9542 0.0001 29 H 0.8566 1.0000 0.1434 0.9629 0.9629 0.0000 30 H 0.8490 1.0000 0.1510 0.9674 0.9674 -0.0000 31 H 0.8471 1.0000 0.1529 0.9562 0.9562 0.0000 32 H 0.8512 1.0000 0.1488 0.9541 0.9541 0.0000 33 H 0.8453 1.0000 0.1547 0.9666 0.9666 0.0000 34 H 0.8501 1.0000 0.1499 0.9654 0.9654 -0.0000 35 H 0.8443 1.0000 0.1557 0.9513 0.9513 0.0000 36 H 0.8509 1.0000 0.1491 0.9505 0.9505 0.0001 37 H 0.8513 1.0000 0.1487 0.9628 0.9628 0.0000 38 H 0.8183 1.0000 0.1817 0.9581 0.9581 0.0000 39 H 0.8163 1.0000 0.1837 0.9563 0.9563 0.0000 40 H 0.8482 1.0000 0.1518 0.9502 0.9502 0.0000 41 H 0.8270 1.0000 0.1730 0.9629 0.9629 0.0000 42 H 0.8159 1.0000 0.1841 0.9498 0.9498 0.0000 43 H 0.8510 1.0000 0.1490 0.9504 0.9503 0.0001 44 H 0.8250 1.0000 0.1750 0.9642 0.9642 0.0000 45 H 0.8499 1.0000 0.1501 0.9501 0.9500 0.0001 46 H 0.8227 1.0000 0.1773 0.9514 0.9514 0.0000 47 H 0.8442 1.0000 0.1558 0.9465 0.9464 0.0001 48 H 0.8248 1.0000 0.1752 0.9517 0.9517 0.0000 49 H 0.8177 1.0000 0.1823 0.9559 0.9559 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.1146 B( 0-Fe, 3-N ) : 0.4264 B( 0-Fe, 4-N ) : 0.4411 B( 0-Fe, 5-N ) : 0.3926 B( 0-Fe, 6-N ) : 0.4401 B( 1-O , 2-H ) : 0.8513 B( 3-N , 11-C ) : 0.9803 B( 3-N , 12-C ) : 1.0184 B( 3-N , 19-C ) : 0.9641 B( 4-N , 14-C ) : 0.9841 B( 4-N , 15-C ) : 1.0242 B( 4-N , 17-C ) : 0.9755 B( 5-N , 7-C ) : 1.0064 B( 5-N , 8-C ) : 0.9884 B( 5-N , 13-C ) : 0.9884 B( 6-N , 9-C ) : 0.9956 B( 6-N , 10-C ) : 0.9926 B( 6-N , 16-C ) : 0.9911 B( 7-C , 47-H ) : 0.9050 B( 7-C , 48-H ) : 0.9032 B( 7-C , 49-H ) : 0.8947 B( 8-C , 9-C ) : 1.1518 B( 8-C , 34-H ) : 0.8831 B( 8-C , 35-H ) : 0.8693 B( 9-C , 36-H ) : 0.8764 B( 9-C , 37-H ) : 0.8490 B( 10-C , 11-C ) : 1.1561 B( 10-C , 20-H ) : 0.8757 B( 10-C , 21-H ) : 0.8648 B( 11-C , 22-H ) : 0.8575 B( 11-C , 23-H ) : 0.8778 B( 12-C , 41-H ) : 0.8987 B( 12-C , 42-H ) : 0.8879 B( 12-C , 43-H ) : 0.9059 B( 13-C , 14-C ) : 1.1476 B( 13-C , 32-H ) : 0.8670 B( 13-C , 33-H ) : 0.8607 B( 14-C , 30-H ) : 0.8716 B( 14-C , 31-H ) : 0.8666 B( 15-C , 44-H ) : 0.8975 B( 15-C , 45-H ) : 0.9105 B( 15-C , 46-H ) : 0.8915 B( 16-C , 38-H ) : 0.8912 B( 16-C , 39-H ) : 0.8885 B( 16-C , 40-H ) : 0.9039 B( 17-C , 18-C ) : 1.1464 B( 17-C , 28-H ) : 0.8715 B( 17-C , 29-H ) : 0.8654 B( 18-C , 19-C ) : 1.1410 B( 18-C , 26-H ) : 0.9062 B( 18-C , 27-H ) : 0.8819 B( 19-C , 24-H ) : 0.8745 B( 19-C , 25-H ) : 0.8720 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 8 sec Total time .... 68.079 sec Sum of individual times .... 65.503 sec ( 96.2%) Fock matrix formation .... 61.317 sec ( 90.1%) Split-RI-J .... 6.989 sec ( 11.4% of F) Chain of spheres X .... 41.304 sec ( 67.4% of F) XC integration .... 5.601 sec ( 9.1% of F) Basis function eval. .... 0.550 sec ( 9.8% of XC) Density eval. .... 0.991 sec ( 17.7% of XC) XC-Functional eval. .... 0.060 sec ( 1.1% of XC) XC-Potential eval. .... 1.111 sec ( 19.8% of XC) Diagonalization .... 0.552 sec ( 0.8%) Density matrix formation .... 0.068 sec ( 0.1%) Population analysis .... 0.144 sec ( 0.2%) Initial guess .... 0.339 sec ( 0.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.694 sec ( 1.0%) Grid generation .... 2.389 sec ( 3.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2069.601193150680 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 038_Freq_OH.gbw Electron density file ... 038_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.087240, 0.166721 -0.668269) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.03818 -1.63469 4.35337 Nuclear contribution : 0.22604 1.41818 -5.50348 ----------------------------------------- Total Dipole Moment : -0.81214 -0.21650 -1.15011 ----------------------------------------- Magnitude (a.u.) : 1.42450 Magnitude (Debye) : 3.62079 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.014613 0.013625 0.009802 Rotational constants in MHz : 438.081017 408.470976 293.844873 Dipole components along the rotational axes: x,y,z [a.u.] : -0.771665 -0.162155 -1.186356 x,y,z [Debye]: -1.961416 -0.412166 -3.015478 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 50 Basis set dimensions ... 448 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.6 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 145.7 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.8 sec) Transforming the overlap derivative matrices ... done ( 0.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 20.0 sec) Making the Q(x) pseudodensities ... done ( 0.7 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.4 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 71.2 sec) Exchange-correlation integral derivatives ... done ( 138.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.9 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 116.3 sec) XC Response fock operator R(S(x)) ... done ( 59.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 6.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.039668471349 CP-SCF ITERATION 2: 0.002591089191 CP-SCF ITERATION 3: 0.000389718273 CP-SCF ITERATION 4: 0.000071581685 CP-SCF ITERATION 5: 0.000005552647 CP-SCF ITERATION 6: 0.000001071196 CP-SCF ITERATION 7: 0.000000178638 CP-SCF ITERATION 8: 0.000000021222 CP-SCF ITERATION 9: 0.000000009786 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.003380480405 CP-SCF ITERATION 2: 0.000207290943 CP-SCF ITERATION 3: 0.000012453396 CP-SCF ITERATION 4: 0.000002340579 CP-SCF ITERATION 5: 0.000000461706 CP-SCF ITERATION 6: 0.000000089067 CP-SCF ITERATION 7: 0.000000014562 CP-SCF ITERATION 8: 0.000000008111 ... done ( 1209.0 sec) Forming perturbed density Hessian contributions ... done ( 2.3 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 2.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 273.4 sec) Exchange-correlation Hessian ... done ( 63.6 sec) Dipol derivatives ... done ( 6.5 sec) Total SCF Hessian time: 0 days 0 hours 35 min 38 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2196.9 MB ----------------------- 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: -178.02 cm**-1 ***imaginary mode*** 7: 38.45 cm**-1 8: 96.31 cm**-1 9: 114.66 cm**-1 10: 126.51 cm**-1 11: 139.54 cm**-1 12: 147.56 cm**-1 13: 155.92 cm**-1 14: 165.05 cm**-1 15: 186.02 cm**-1 16: 196.88 cm**-1 17: 204.22 cm**-1 18: 215.48 cm**-1 19: 228.88 cm**-1 20: 232.97 cm**-1 21: 239.57 cm**-1 22: 242.88 cm**-1 23: 256.39 cm**-1 24: 261.69 cm**-1 25: 268.02 cm**-1 26: 300.36 cm**-1 27: 328.68 cm**-1 28: 342.31 cm**-1 29: 369.22 cm**-1 30: 374.79 cm**-1 31: 390.70 cm**-1 32: 410.10 cm**-1 33: 417.88 cm**-1 34: 426.09 cm**-1 35: 441.76 cm**-1 36: 446.72 cm**-1 37: 470.97 cm**-1 38: 477.20 cm**-1 39: 488.09 cm**-1 40: 492.96 cm**-1 41: 524.41 cm**-1 42: 572.84 cm**-1 43: 582.00 cm**-1 44: 598.13 cm**-1 45: 706.43 cm**-1 46: 731.09 cm**-1 47: 749.24 cm**-1 48: 796.32 cm**-1 49: 801.81 cm**-1 50: 872.62 cm**-1 51: 878.10 cm**-1 52: 915.83 cm**-1 53: 923.30 cm**-1 54: 930.23 cm**-1 55: 951.00 cm**-1 56: 972.75 cm**-1 57: 977.30 cm**-1 58: 993.37 cm**-1 59: 1008.88 cm**-1 60: 1015.82 cm**-1 61: 1023.09 cm**-1 62: 1038.06 cm**-1 63: 1049.97 cm**-1 64: 1064.40 cm**-1 65: 1070.33 cm**-1 66: 1084.50 cm**-1 67: 1096.47 cm**-1 68: 1104.52 cm**-1 69: 1120.81 cm**-1 70: 1135.89 cm**-1 71: 1142.16 cm**-1 72: 1149.53 cm**-1 73: 1159.52 cm**-1 74: 1164.64 cm**-1 75: 1171.66 cm**-1 76: 1208.12 cm**-1 77: 1212.76 cm**-1 78: 1224.70 cm**-1 79: 1232.55 cm**-1 80: 1260.25 cm**-1 81: 1269.90 cm**-1 82: 1276.27 cm**-1 83: 1279.58 cm**-1 84: 1291.55 cm**-1 85: 1308.56 cm**-1 86: 1314.85 cm**-1 87: 1316.43 cm**-1 88: 1335.63 cm**-1 89: 1355.11 cm**-1 90: 1363.44 cm**-1 91: 1366.23 cm**-1 92: 1372.41 cm**-1 93: 1399.63 cm**-1 94: 1404.14 cm**-1 95: 1412.29 cm**-1 96: 1413.76 cm**-1 97: 1415.80 cm**-1 98: 1420.39 cm**-1 99: 1421.72 cm**-1 100: 1422.81 cm**-1 101: 1427.93 cm**-1 102: 1429.24 cm**-1 103: 1432.63 cm**-1 104: 1434.71 cm**-1 105: 1439.12 cm**-1 106: 1440.09 cm**-1 107: 1443.62 cm**-1 108: 1444.37 cm**-1 109: 1449.53 cm**-1 110: 1450.64 cm**-1 111: 1452.12 cm**-1 112: 1453.54 cm**-1 113: 1455.25 cm**-1 114: 1456.49 cm**-1 115: 1459.81 cm**-1 116: 1462.75 cm**-1 117: 1463.40 cm**-1 118: 1468.49 cm**-1 119: 3027.60 cm**-1 120: 3031.66 cm**-1 121: 3032.29 cm**-1 122: 3033.10 cm**-1 123: 3034.51 cm**-1 124: 3035.45 cm**-1 125: 3044.52 cm**-1 126: 3047.18 cm**-1 127: 3049.29 cm**-1 128: 3062.62 cm**-1 129: 3065.65 cm**-1 130: 3066.76 cm**-1 131: 3068.23 cm**-1 132: 3098.17 cm**-1 133: 3104.59 cm**-1 134: 3110.89 cm**-1 135: 3113.01 cm**-1 136: 3118.02 cm**-1 137: 3124.10 cm**-1 138: 3130.12 cm**-1 139: 3137.42 cm**-1 140: 3138.87 cm**-1 141: 3139.59 cm**-1 142: 3141.23 cm**-1 143: 3143.71 cm**-1 144: 3147.46 cm**-1 145: 3171.75 cm**-1 146: 3183.05 cm**-1 147: 3184.23 cm**-1 148: 3191.93 cm**-1 149: 3838.41 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 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0.000982 0.000194 0.000015 123 -0.005055 -0.001167 0.017611 0.151754 0.063428 -0.000060 124 0.023906 0.005002 -0.078581 -0.678326 -0.287547 0.000007 125 0.002891 0.000619 -0.009670 -0.083194 -0.035250 0.000040 126 -0.004445 0.001526 -0.016025 -0.141781 -0.049302 -0.000130 127 -0.010615 0.003234 -0.032712 -0.290839 -0.099249 -0.000369 128 0.017894 -0.005535 0.056473 0.501866 0.172434 0.000596 129 -0.016884 0.000488 0.002564 0.017447 0.018178 0.000665 130 0.001821 -0.000143 0.000760 0.007390 0.001361 0.000094 131 0.003545 -0.000068 -0.000998 -0.007690 -0.005398 0.000266 132 0.015439 -0.028424 0.025471 0.279526 -0.760111 -0.000012 133 -0.000817 0.002069 -0.002038 -0.022022 0.056693 -0.000070 134 0.003462 -0.006811 0.006041 0.066332 -0.180230 0.000079 135 0.003606 -0.001037 -0.000104 -0.000211 -0.005071 0.000078 136 -0.015999 0.005830 -0.001276 -0.017293 0.065564 0.000792 137 0.005624 -0.002130 0.000571 0.007380 -0.026559 0.000060 138 -0.015464 -0.002139 0.011231 0.116060 -0.260970 0.000238 139 -0.005367 -0.001207 0.004328 0.044847 -0.102382 -0.000140 140 0.022649 0.003791 -0.016943 -0.175460 0.397089 -0.000200 141 0.012604 -0.053984 -0.000710 -0.001255 0.002301 -0.000610 142 0.000537 0.008066 0.000337 0.000016 -0.000002 -0.000034 143 0.004116 -0.019110 -0.000243 -0.000444 0.000817 0.000351 144 -0.000178 0.117784 0.004904 0.000983 -0.001696 -0.000353 145 -0.002617 -0.428714 -0.018918 -0.003464 0.006099 -0.000161 146 0.001881 0.380861 0.016511 0.003092 -0.005381 -0.000597 147 0.006292 -0.119332 -0.003888 -0.001444 0.002368 -0.000134 148 0.039288 -0.693338 -0.022176 -0.008806 0.014897 0.000216 149 0.020439 -0.354180 -0.011457 -0.004537 0.007731 -0.000205 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 38.45 0.058184 ( -0.128744 -0.073295 0.190361) 8: 96.31 0.278435 ( 0.101835 -0.103682 -0.507262) 9: 114.66 0.470898 ( -0.419426 -0.458178 0.291638) 10: 126.51 1.590026 ( -0.749934 0.140307 1.003962) 11: 139.54 0.397443 ( -0.411677 0.234366 0.415977) 12: 147.56 1.733179 ( 1.115149 0.658008 0.238009) 13: 155.92 2.396781 ( -0.605269 -1.050774 0.962447) 14: 165.05 6.459981 ( 2.127642 -0.696055 -1.203591) 15: 186.02 1.298567 ( -1.131697 -0.104962 -0.082535) 16: 196.88 0.720074 ( 0.337958 -0.179908 0.757292) 17: 204.22 0.693019 ( 0.565151 0.604143 0.092927) 18: 215.48 5.142352 ( -2.084169 0.656141 0.606688) 19: 228.88 5.009917 ( -2.149257 0.186024 0.596662) 20: 232.97 2.916217 ( -1.052564 1.196754 0.613275) 21: 239.57 19.992824 ( -3.530179 -2.533726 1.053989) 22: 242.88 0.607372 ( -0.203958 0.557003 -0.505491) 23: 256.39 4.219179 ( 1.796074 -0.928942 0.361058) 24: 261.69 9.560991 ( -1.269944 2.815952 -0.136552) 25: 268.02 6.778845 ( -0.451969 2.540130 0.349728) 26: 300.36 6.384626 ( 2.486295 -0.255693 -0.370924) 27: 328.68 4.857878 ( -0.719408 -2.082633 -0.054499) 28: 342.31 1.929680 ( -1.083719 0.603992 0.624842) 29: 369.22 3.675152 ( 0.458917 1.838382 0.291370) 30: 374.79 0.570622 ( 0.169865 -0.306071 0.669395) 31: 390.70 2.720132 ( 1.588885 0.263417 -0.355232) 32: 410.10 5.170473 ( -0.601483 -1.258711 -1.795644) 33: 417.88 8.154659 ( 2.830759 0.334082 -0.172774) 34: 426.09 3.526823 ( -1.332406 0.099902 -1.319673) 35: 441.76 46.618864 ( -3.353448 -2.519945 -5.387312) 36: 446.72 348.697891 ( 8.410562 -0.817682 16.652079) 37: 470.97 3.414023 ( -0.336635 1.761273 -0.445664) 38: 477.20 5.353201 ( -1.455426 -0.985988 1.504248) 39: 488.09 7.227100 ( -2.559405 0.728442 -0.381990) 40: 492.96 19.025640 ( -3.059995 3.084383 0.385558) 41: 524.41 9.326565 ( -0.953704 -1.905775 -2.187472) 42: 572.84 9.401367 ( 2.797090 0.938513 -0.834775) 43: 582.00 4.506406 ( -0.924129 -1.707962 0.857472) 44: 598.13 12.008787 ( 0.458173 2.365243 -2.490882) 45: 706.43 75.765915 ( 1.981858 0.241088 -8.472310) 46: 731.09 23.565536 ( -3.445469 -3.380592 0.515637) 47: 749.24 8.427643 ( -1.084423 2.573508 -0.792922) 48: 796.32 36.286339 ( 4.643035 -3.705425 0.999194) 49: 801.81 12.008456 ( -1.244116 -3.215760 0.345716) 50: 872.62 1.138538 ( -0.937583 0.507061 -0.048629) 51: 878.10 3.030073 ( -1.118571 1.268541 0.411917) 52: 915.83 21.706597 ( -1.799226 4.244436 0.673906) 53: 923.30 17.085119 ( 4.088475 0.180505 0.580440) 54: 930.23 16.956520 ( -3.539431 -1.897751 -0.909664) 55: 951.00 19.609366 ( -2.449504 -3.551522 -0.997992) 56: 972.75 38.860056 ( 4.729434 3.335373 -2.316850) 57: 977.30 36.050622 ( -1.603024 -5.779931 -0.270804) 58: 993.37 21.090724 ( -4.567194 -0.263557 -0.402499) 59: 1008.88 1.794591 ( 0.162114 0.935795 -0.944774) 60: 1015.82 39.298875 ( 5.449908 2.456795 -1.887204) 61: 1023.09 54.599125 ( -2.648083 6.780031 -1.271992) 62: 1038.06 8.071974 ( -1.893785 -2.079335 0.402389) 63: 1049.97 45.637659 ( 6.548437 -1.565730 -0.551470) 64: 1064.40 29.183737 ( -0.324474 0.675312 -5.349991) 65: 1070.33 15.427524 ( -0.900163 -3.433901 1.680938) 66: 1084.50 4.162770 ( 0.522207 -0.873769 -1.768219) 67: 1096.47 18.429260 ( -2.346047 2.866666 2.169689) 68: 1104.52 45.569696 ( 1.398217 1.978512 6.300807) 69: 1120.81 1.377771 ( -0.884363 0.692362 -0.341039) 70: 1135.89 1.963803 ( 0.247884 0.461449 -1.299778) 71: 1142.16 2.942025 ( -1.698490 0.229037 -0.068549) 72: 1149.53 15.426868 ( 0.476809 1.930986 3.386859) 73: 1159.52 13.439495 ( 3.555092 -0.118170 0.887045) 74: 1164.64 3.286244 ( 0.297904 1.468532 -1.020250) 75: 1171.66 4.919997 ( 0.269594 -1.511388 -1.600944) 76: 1208.12 9.957251 ( -0.812375 -0.175242 -3.044107) 77: 1212.76 11.631917 ( -2.291180 2.525839 0.050442) 78: 1224.70 10.438568 ( -0.785487 -2.977753 -0.977018) 79: 1232.55 1.448681 ( 0.802333 -0.537049 -0.718694) 80: 1260.25 6.411380 ( -1.949702 1.611142 0.119432) 81: 1269.90 1.523132 ( -1.182486 -0.221138 -0.275602) 82: 1276.27 2.874645 ( 1.114966 -0.594464 1.130534) 83: 1279.58 2.690058 ( -0.650405 -1.140568 -0.982922) 84: 1291.55 29.098205 ( -1.846483 -0.337257 5.057170) 85: 1308.56 11.712262 ( 0.429379 1.182008 -3.182884) 86: 1314.85 0.643512 ( 0.465069 -0.251306 -0.603380) 87: 1316.43 16.214635 ( -0.054660 2.190659 -3.378263) 88: 1335.63 5.199247 ( 1.378438 1.780202 0.360606) 89: 1355.11 1.893177 ( 1.226667 0.028748 -0.622607) 90: 1363.44 1.666371 ( 1.142759 0.565416 0.201937) 91: 1366.23 1.838467 ( -0.234087 -1.231986 -0.515637) 92: 1372.41 0.530579 ( -0.168721 0.684333 0.183850) 93: 1399.63 5.863420 ( -2.338037 -0.420469 0.469264) 94: 1404.14 5.254227 ( -1.665105 0.250282 -1.555317) 95: 1412.29 18.057707 ( 3.672694 1.630421 -1.382299) 96: 1413.76 25.650473 ( 1.165778 4.601283 -1.766247) 97: 1415.80 14.294968 ( -3.207171 1.996520 0.151420) 98: 1420.39 4.103228 ( -1.274911 -1.431401 0.654920) 99: 1421.72 23.414951 ( -3.775367 -0.532768 -2.979549) 100: 1422.81 4.042202 ( 0.755318 -0.969989 -1.590855) 101: 1427.93 5.278556 ( -0.130117 -2.285888 -0.190639) 102: 1429.24 11.490652 ( -0.152987 2.764420 1.955819) 103: 1432.63 5.305136 ( 1.105912 -2.014418 0.155611) 104: 1434.71 3.965541 ( -1.201696 -0.739034 -1.405452) 105: 1439.12 11.025324 ( -1.389353 0.790481 2.910354) 106: 1440.09 3.525826 ( 0.433821 -0.414820 -1.779199) 107: 1443.62 3.555583 ( -0.409711 1.277001 1.325514) 108: 1444.37 22.977048 ( 2.360041 0.197933 4.167502) 109: 1449.53 46.841398 ( 5.252715 -4.329968 0.708352) 110: 1450.64 30.572516 ( 4.306042 -3.444458 -0.407705) 111: 1452.12 46.042435 ( 4.612538 4.951339 -0.501176) 112: 1453.54 9.357016 ( -2.801374 0.995051 0.720551) 113: 1455.25 16.832265 ( -0.142092 2.209790 -3.453824) 114: 1456.49 29.386156 ( -4.748341 -0.942729 -2.439401) 115: 1459.81 41.752214 ( 1.686864 0.692890 -6.198920) 116: 1462.75 10.390498 ( -0.382094 2.787416 1.573154) 117: 1463.40 52.041274 ( -0.456958 -4.249699 -5.811413) 118: 1468.49 12.203706 ( -0.121344 -0.668285 3.426715) 119: 3027.60 18.848604 ( -3.899450 0.248379 1.892407) 120: 3031.66 7.748646 ( -2.586210 0.722090 -0.733998) 121: 3032.29 17.997414 ( -2.461817 2.329602 -2.551436) 122: 3033.10 28.232708 ( -1.308912 -4.733676 -2.027749) 123: 3034.51 24.272039 ( 4.100800 0.577229 -2.668761) 124: 3035.45 16.033023 ( 0.733458 3.800455 -1.025476) 125: 3044.52 4.835610 ( 0.086795 -1.092455 -1.906468) 126: 3047.18 16.604717 ( -3.550595 1.823071 -0.821221) 127: 3049.29 14.109741 ( 1.535128 -0.470825 3.395798) 128: 3062.62 18.886032 ( -2.725166 2.494971 2.287931) 129: 3065.65 13.641251 ( -1.326537 -3.220333 -1.229230) 130: 3066.76 16.506422 ( -3.608410 1.367969 -1.270613) 131: 3068.23 5.216351 ( 0.876440 1.919497 -0.873918) 132: 3098.17 6.569011 ( -1.194835 -2.251524 -0.268362) 133: 3104.59 8.013291 ( 0.701459 2.739697 -0.123713) 134: 3110.89 0.013490 ( -0.078156 -0.063108 0.058302) 135: 3113.01 6.936562 ( -2.522560 0.669809 0.353002) 136: 3118.02 2.350438 ( 0.972580 -0.296786 -1.147364) 137: 3124.10 18.677543 ( 2.352235 2.863547 2.223653) 138: 3130.12 3.467250 ( -1.824313 -0.206106 -0.310892) 139: 3137.42 2.844453 ( -0.352405 0.309909 1.619945) 140: 3138.87 3.746291 ( 0.479410 -1.128508 1.497640) 141: 3139.59 7.843449 ( 0.294106 -2.174889 1.739773) 142: 3141.23 3.300394 ( -1.133907 1.344400 0.455235) 143: 3143.71 5.138357 ( -0.049719 -0.681786 2.161262) 144: 3147.46 7.047500 ( 0.581213 -0.570718 -2.526652) 145: 3171.75 4.410816 ( -0.027097 2.072773 0.337183) 146: 3183.05 2.665456 ( 1.610098 0.119966 -0.242178) 147: 3184.23 5.132965 ( -1.346738 1.817969 0.119376) 148: 3191.93 3.781636 ( 1.781053 0.728692 0.280167) 149: 3838.41 345.804761 ( 7.691655 0.198730 -16.929374) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 143 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 315.27 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (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. 38.45 E(vib) ... 0.54 freq. 96.31 E(vib) ... 0.47 freq. 114.66 E(vib) ... 0.44 freq. 126.51 E(vib) ... 0.43 freq. 139.54 E(vib) ... 0.42 freq. 147.56 E(vib) ... 0.41 freq. 155.92 E(vib) ... 0.40 freq. 165.05 E(vib) ... 0.39 freq. 186.02 E(vib) ... 0.37 freq. 196.88 E(vib) ... 0.35 freq. 204.22 E(vib) ... 0.35 freq. 215.48 E(vib) ... 0.34 freq. 228.88 E(vib) ... 0.32 freq. 232.97 E(vib) ... 0.32 freq. 239.57 E(vib) ... 0.31 freq. 242.88 E(vib) ... 0.31 freq. 256.39 E(vib) ... 0.30 freq. 261.69 E(vib) ... 0.30 freq. 268.02 E(vib) ... 0.29 freq. 300.36 E(vib) ... 0.26 freq. 328.68 E(vib) ... 0.24 freq. 342.31 E(vib) ... 0.23 freq. 369.22 E(vib) ... 0.21 freq. 374.79 E(vib) ... 0.21 freq. 390.70 E(vib) ... 0.20 freq. 410.10 E(vib) ... 0.19 freq. 417.88 E(vib) ... 0.18 freq. 426.09 E(vib) ... 0.18 freq. 441.76 E(vib) ... 0.17 freq. 446.72 E(vib) ... 0.17 freq. 470.97 E(vib) ... 0.15 freq. 477.20 E(vib) ... 0.15 freq. 488.09 E(vib) ... 0.15 freq. 492.96 E(vib) ... 0.14 freq. 524.41 E(vib) ... 0.13 freq. 572.84 E(vib) ... 0.11 freq. 582.00 E(vib) ... 0.11 freq. 598.13 E(vib) ... 0.10 freq. 706.43 E(vib) ... 0.07 freq. 731.09 E(vib) ... 0.06 freq. 749.24 E(vib) ... 0.06 freq. 796.32 E(vib) ... 0.05 freq. 801.81 E(vib) ... 0.05 freq. 872.62 E(vib) ... 0.04 freq. 878.10 E(vib) ... 0.04 freq. 915.83 E(vib) ... 0.03 freq. 923.30 E(vib) ... 0.03 freq. 930.23 E(vib) ... 0.03 freq. 951.00 E(vib) ... 0.03 freq. 972.75 E(vib) ... 0.03 freq. 977.30 E(vib) ... 0.03 freq. 993.37 E(vib) ... 0.02 freq. 1008.88 E(vib) ... 0.02 freq. 1015.82 E(vib) ... 0.02 freq. 1023.09 E(vib) ... 0.02 freq. 1038.06 E(vib) ... 0.02 freq. 1049.97 E(vib) ... 0.02 freq. 1064.40 E(vib) ... 0.02 freq. 1070.33 E(vib) ... 0.02 freq. 1084.50 E(vib) ... 0.02 freq. 1096.47 E(vib) ... 0.02 freq. 1104.52 E(vib) ... 0.02 freq. 1120.81 E(vib) ... 0.01 freq. 1135.89 E(vib) ... 0.01 freq. 1142.16 E(vib) ... 0.01 freq. 1149.53 E(vib) ... 0.01 freq. 1159.52 E(vib) ... 0.01 freq. 1164.64 E(vib) ... 0.01 freq. 1171.66 E(vib) ... 0.01 freq. 1208.12 E(vib) ... 0.01 freq. 1212.76 E(vib) ... 0.01 freq. 1224.70 E(vib) ... 0.01 freq. 1232.55 E(vib) ... 0.01 freq. 1260.25 E(vib) ... 0.01 freq. 1269.90 E(vib) ... 0.01 freq. 1276.27 E(vib) ... 0.01 freq. 1279.58 E(vib) ... 0.01 freq. 1291.55 E(vib) ... 0.01 freq. 1308.56 E(vib) ... 0.01 freq. 1314.85 E(vib) ... 0.01 freq. 1316.43 E(vib) ... 0.01 freq. 1335.63 E(vib) ... 0.01 freq. 1355.11 E(vib) ... 0.01 freq. 1363.44 E(vib) ... 0.01 freq. 1366.23 E(vib) ... 0.01 freq. 1372.41 E(vib) ... 0.01 freq. 1399.63 E(vib) ... 0.00 freq. 1404.14 E(vib) ... 0.00 freq. 1412.29 E(vib) ... 0.00 freq. 1413.76 E(vib) ... 0.00 freq. 1415.80 E(vib) ... 0.00 freq. 1420.39 E(vib) ... 0.00 freq. 1421.72 E(vib) ... 0.00 freq. 1422.81 E(vib) ... 0.00 freq. 1427.93 E(vib) ... 0.00 freq. 1429.24 E(vib) ... 0.00 freq. 1432.63 E(vib) ... 0.00 freq. 1434.71 E(vib) ... 0.00 freq. 1439.12 E(vib) ... 0.00 freq. 1440.09 E(vib) ... 0.00 freq. 1443.62 E(vib) ... 0.00 freq. 1444.37 E(vib) ... 0.00 freq. 1449.53 E(vib) ... 0.00 freq. 1450.64 E(vib) ... 0.00 freq. 1452.12 E(vib) ... 0.00 freq. 1453.54 E(vib) ... 0.00 freq. 1455.25 E(vib) ... 0.00 freq. 1456.49 E(vib) ... 0.00 freq. 1459.81 E(vib) ... 0.00 freq. 1462.75 E(vib) ... 0.00 freq. 1463.40 E(vib) ... 0.00 freq. 1468.49 E(vib) ... 0.00 freq. 3027.60 E(vib) ... 0.00 freq. 3031.66 E(vib) ... 0.00 freq. 3032.29 E(vib) ... 0.00 freq. 3033.10 E(vib) ... 0.00 freq. 3034.51 E(vib) ... 0.00 freq. 3035.45 E(vib) ... 0.00 freq. 3044.52 E(vib) ... 0.00 freq. 3047.18 E(vib) ... 0.00 freq. 3049.29 E(vib) ... 0.00 freq. 3062.62 E(vib) ... 0.00 freq. 3065.65 E(vib) ... 0.00 freq. 3066.76 E(vib) ... 0.00 freq. 3068.23 E(vib) ... 0.00 freq. 3098.17 E(vib) ... 0.00 freq. 3104.59 E(vib) ... 0.00 freq. 3110.89 E(vib) ... 0.00 freq. 3113.01 E(vib) ... 0.00 freq. 3118.02 E(vib) ... 0.00 freq. 3124.10 E(vib) ... 0.00 freq. 3130.12 E(vib) ... 0.00 freq. 3137.42 E(vib) ... 0.00 freq. 3138.87 E(vib) ... 0.00 freq. 3139.59 E(vib) ... 0.00 freq. 3141.23 E(vib) ... 0.00 freq. 3143.71 E(vib) ... 0.00 freq. 3147.46 E(vib) ... 0.00 freq. 3171.75 E(vib) ... 0.00 freq. 3183.05 E(vib) ... 0.00 freq. 3184.23 E(vib) ... 0.00 freq. 3191.93 E(vib) ... 0.00 freq. 3838.41 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 ... -2069.60119315 Eh Zero point energy ... 0.45324120 Eh 284.41 kcal/mol Thermal vibrational correction ... 0.01817765 Eh 11.41 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 -2069.12694176 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02101019 Eh 13.18 kcal/mol Non-thermal (ZPE) correction 0.45324120 Eh 284.41 kcal/mol ----------------------------------------------------------------------- Total correction 0.47425139 Eh 297.60 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2069.12694176 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2069.12599755 Eh 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: 0.014613 0.013625 0.009802 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- 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 mutliplied by the temperature to get units of energy Electronic entropy ... 0.00169175 Eh 1.06 kcal/mol Vibrational entropy ... 0.03079490 Eh 19.32 kcal/mol Rotational entropy ... 0.01571734 Eh 9.86 kcal/mol Translational entropy ... 0.02049748 Eh 12.86 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06870147 Eh 43.11 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2069.12599755 Eh Total entropy correction ... -0.06870147 Eh -43.11 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2069.19469902 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.40649413 Eh 255.08 kcal/mol Timings for individual modules: Sum of individual times ... 2229.398 sec (= 37.157 min) GTO integral calculation ... 9.646 sec (= 0.161 min) 0.4 % SCF iterations ... 74.460 sec (= 1.241 min) 3.3 % Analytical frequency calculation... 2145.292 sec (= 35.755 min) 96.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 37 minutes 18 seconds 179 msec ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing 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 Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets 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 : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO 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 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, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : 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) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) 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, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- 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 LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 038_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(13-TMC)]2+H Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %MOInp "038_Opt_OH.gbw" | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 2 6 | 14> Fe 0.00388186453641 0.06449896897034 0.18207710750911 newGTO "def2-TZVPP" end | 15> O 0.02279483656999 -0.03400903248674 1.95654714058322 newGTO "def2-TZVP" end | 16> H -0.52391358531185 0.41823020100755 2.60703819757477 newGTO "def2-TZVP" end | 17> N 2.12891352129659 0.00470631791505 -0.31314746728575 newGTO "def2-TZVP" end | 18> N -0.30780849654634 2.06959376596196 -0.54152525601733 newGTO "def2-TZVP" end | 19> N -2.10575034305066 -0.19374644647873 -0.42385469811313 newGTO "def2-TZVP" end | 20> N 0.07395951791538 -1.93243659265681 -0.64112124093083 newGTO "def2-TZVP" end | 21> C -3.00802628345110 -0.05449234394629 0.72683868810819 | 22> C -2.29523412613477 -1.51483042176644 -1.05843883412044 | 23> C -0.99923591550899 -2.00125135241857 -1.64665493926539 | 24> C 1.40008568628903 -2.15112585590015 -1.24641381848890 | 25> C 2.45184979229102 -1.43299385027490 -0.44607845361742 | 26> C 2.92268429330394 0.56001393685730 0.79438731255822 | 27> C -2.29919228093276 0.89457193927744 -1.39906793598403 | 28> C -1.75189784822392 2.18866788025097 -0.86202615952936 | 29> C 0.02793000357658 3.03711162827197 0.51696903181288 | 30> C -0.14571098744792 -2.88329155750512 0.46089283654886 | 31> C 0.47603103512165 2.34029713715584 -1.77364740382680 | 32> C 1.97082182543857 2.13634819871127 -1.67879672015412 | 33> C 2.43699029468607 0.70199462870859 -1.58400286360929 | 34> H 1.62612369404277 -3.22970419193276 -1.29204460887450 | 35> H 1.36925999239407 -1.78481143826837 -2.28046732997076 | 36> H 2.51995294548675 -1.85440346546542 0.56678822516001 | 37> H 3.44339982386607 -1.55411077351651 -0.91704229092518 | 38> H 3.53143424479497 0.65680266944584 -1.72952139642749 | 39> H 1.98071145156669 0.12918729090431 -2.40393995258674 | 40> H 2.41708101327892 2.76510714878551 -0.89368158788879 | 41> H 2.38674452737259 2.52807111260588 -2.62177255243402 | 42> H 0.26762962163001 3.38516388999671 -2.06485469736257 | 43> H 0.07009606291105 1.70006175586347 -2.57272960496616 | 44> H -2.28123065534446 2.48091473537752 0.05424265470653 | 45> H -1.90352156905228 3.00048974423847 -1.59192862859899 | 46> H -3.37172551928246 1.00770525468578 -1.63479803139599 | 47> H -1.79065708009670 0.61547505571602 -2.33389155498262 | 48> H -2.66125264256413 -2.21399127272254 -0.29596938375649 | 49> H -3.07166862758752 -1.45739916588868 -1.83962901249684 | 50> H -1.11161467457016 -3.03326124736372 -2.02275336647554 | 51> H -0.69722714627131 -1.37505624828808 -2.49984432181578 | 52> H 0.70730372830640 -2.85252614295153 1.15091890267229 | 53> H -1.04675422731928 -2.62566564233133 1.03106408213904 | 54> H -0.24924266629452 -3.90434813527737 0.05337897925847 | 55> H 2.70469744330744 1.62616773294001 0.93441790680019 | 56> H 2.67796046509372 0.02784719340371 1.72311108064179 | 57> H 3.99940887286138 0.44342810968709 0.57479094949619 | 58> H 1.08781726969603 2.96752223482066 0.78837441477307 | 59> H -0.18511786583164 4.06245814932599 0.16492906700069 | 60> H -0.57613666005353 2.83116178613990 1.41116053289142 | 61> H -4.05843907101694 -0.12678321192990 0.39113319851774 | 62> H -2.80128776646590 -0.85219301816310 1.45299814222560 | 63> H -2.86176778927495 0.91189294050791 1.22704566092297 | 64> * | 65> | 66> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.003882 0.064499 0.182077 O 0.022795 -0.034009 1.956547 H -0.523914 0.418230 2.607038 N 2.128914 0.004706 -0.313147 N -0.307808 2.069594 -0.541525 N -2.105750 -0.193746 -0.423855 N 0.073960 -1.932437 -0.641121 C -3.008026 -0.054492 0.726839 C -2.295234 -1.514830 -1.058439 C -0.999236 -2.001251 -1.646655 C 1.400086 -2.151126 -1.246414 C 2.451850 -1.432994 -0.446078 C 2.922684 0.560014 0.794387 C -2.299192 0.894572 -1.399068 C -1.751898 2.188668 -0.862026 C 0.027930 3.037112 0.516969 C -0.145711 -2.883292 0.460893 C 0.476031 2.340297 -1.773647 C 1.970822 2.136348 -1.678797 C 2.436990 0.701995 -1.584003 H 1.626124 -3.229704 -1.292045 H 1.369260 -1.784811 -2.280467 H 2.519953 -1.854403 0.566788 H 3.443400 -1.554111 -0.917042 H 3.531434 0.656803 -1.729521 H 1.980711 0.129187 -2.403940 H 2.417081 2.765107 -0.893682 H 2.386745 2.528071 -2.621773 H 0.267630 3.385164 -2.064855 H 0.070096 1.700062 -2.572730 H -2.281231 2.480915 0.054243 H -1.903522 3.000490 -1.591929 H -3.371726 1.007705 -1.634798 H -1.790657 0.615475 -2.333892 H -2.661253 -2.213991 -0.295969 H -3.071669 -1.457399 -1.839629 H -1.111615 -3.033261 -2.022753 H -0.697227 -1.375056 -2.499844 H 0.707304 -2.852526 1.150919 H -1.046754 -2.625666 1.031064 H -0.249243 -3.904348 0.053379 H 2.704697 1.626168 0.934418 H 2.677960 0.027847 1.723111 H 3.999409 0.443428 0.574791 H 1.087817 2.967522 0.788374 H -0.185118 4.062458 0.164929 H -0.576137 2.831162 1.411161 H -4.058439 -0.126783 0.391133 H -2.801288 -0.852193 1.452998 H -2.861768 0.911893 1.227046 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.007336 0.121885 0.344076 1 O 8.0000 0 15.999 0.043076 -0.064268 3.697338 2 H 1.0000 0 1.008 -0.990053 0.790341 4.926588 3 N 7.0000 0 14.007 4.023064 0.008894 -0.591763 4 N 7.0000 0 14.007 -0.581674 3.910965 -1.023334 5 N 7.0000 0 14.007 -3.979291 -0.366128 -0.800969 6 N 7.0000 0 14.007 0.139763 -3.651776 -1.211544 7 C 6.0000 0 12.011 -5.684346 -0.102976 1.373526 8 C 6.0000 0 12.011 -4.337364 -2.862615 -2.000160 9 C 6.0000 0 12.011 -1.888282 -3.781817 -3.111727 10 C 6.0000 0 12.011 2.645779 -4.065039 -2.355381 11 C 6.0000 0 12.011 4.633325 -2.707966 -0.842966 12 C 6.0000 0 12.011 5.523073 1.058273 1.501174 13 C 6.0000 0 12.011 -4.344844 1.690496 -2.643855 14 C 6.0000 0 12.011 -3.310607 4.135983 -1.628993 15 C 6.0000 0 12.011 0.052780 5.739309 0.976930 16 C 6.0000 0 12.011 -0.275354 -5.448631 0.870961 17 C 6.0000 0 12.011 0.899568 4.422521 -3.351708 18 C 6.0000 0 12.011 3.724314 4.037113 -3.172466 19 C 6.0000 0 12.011 4.605244 1.326578 -2.993332 20 H 1.0000 0 1.008 3.072928 -6.103256 -2.441610 21 H 1.0000 0 1.008 2.587526 -3.372805 -4.309459 22 H 1.0000 0 1.008 4.762021 -3.504315 1.071075 23 H 1.0000 0 1.008 6.507083 -2.936844 -1.732959 24 H 1.0000 0 1.008 6.673444 1.241177 -3.268322 25 H 1.0000 0 1.008 3.743002 0.244129 -4.542788 26 H 1.0000 0 1.008 4.567621 5.225295 -1.688813 27 H 1.0000 0 1.008 4.510294 4.777362 -4.954432 28 H 1.0000 0 1.008 0.505747 6.397033 -3.902010 29 H 1.0000 0 1.008 0.132462 3.212651 -4.861754 30 H 1.0000 0 1.008 -4.310901 4.688249 0.102504 31 H 1.0000 0 1.008 -3.597134 5.670104 -3.008309 32 H 1.0000 0 1.008 -6.371638 1.904287 -3.089321 33 H 1.0000 0 1.008 -3.383851 1.163079 -4.410416 34 H 1.0000 0 1.008 -5.029039 -4.183837 -0.559301 35 H 1.0000 0 1.008 -5.804612 -2.754085 -3.476395 36 H 1.0000 0 1.008 -2.100647 -5.732033 -3.822450 37 H 1.0000 0 1.008 -1.317568 -2.598480 -4.724021 38 H 1.0000 0 1.008 1.336610 -5.390493 2.174922 39 H 1.0000 0 1.008 -1.978079 -4.961789 1.948429 40 H 1.0000 0 1.008 -0.471000 -7.378149 0.100872 41 H 1.0000 0 1.008 5.111137 3.073012 1.765794 42 H 1.0000 0 1.008 5.060612 0.052624 3.256208 43 H 1.0000 0 1.008 7.557787 0.837958 1.086197 44 H 1.0000 0 1.008 2.055677 5.607804 1.489812 45 H 1.0000 0 1.008 -0.349822 7.676933 0.311671 46 H 1.0000 0 1.008 -1.088741 5.350120 2.666707 47 H 1.0000 0 1.008 -7.669338 -0.239586 0.739135 48 H 1.0000 0 1.008 -5.293667 -1.610411 2.745769 49 H 1.0000 0 1.008 -5.407957 1.723228 2.318780 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.777302851272 0.00000000 0.00000000 H 2 1 0 0.962574172775 129.98758023 0.00000000 N 1 2 3 2.182792267449 102.39422985 140.95561610 N 1 2 3 2.154334330278 112.85947846 39.83893554 N 1 2 3 2.210066084748 106.10589137 310.72380324 N 1 2 3 2.161091861923 109.19293223 226.43261608 C 6 1 2 1.468873325645 111.13039904 13.78215813 C 6 1 2 1.477790242046 110.15646873 251.58214783 C 7 1 2 1.472271010368 106.24305470 131.02027334 C 7 1 2 1.474047052421 108.82512323 251.33345731 C 4 1 2 1.479506761007 105.04040672 88.65285106 C 4 1 2 1.471418322134 110.12545445 332.06119439 C 6 1 2 1.474075151214 102.73128273 133.21624697 C 5 1 2 1.484012644648 106.73873821 262.27952532 C 5 1 2 1.472827658527 109.69614031 20.14419410 C 7 1 2 1.472010639250 107.87120196 10.92637142 C 5 1 2 1.485196860252 111.83481101 143.57863303 C 18 5 1 1.511618777504 116.43903998 303.21663371 C 4 1 2 1.481956721715 112.58501847 207.81199809 H 11 7 1 1.102953569712 110.26988712 156.49726519 H 11 7 1 1.097453024314 108.18709082 273.26060112 H 12 4 1 1.099146492615 107.65545277 283.63578518 H 12 4 1 1.104376616134 109.92930424 167.20996340 H 20 4 1 1.105000233713 107.43285427 177.67684133 H 20 4 1 1.099361386807 107.94780843 292.69627441 H 19 18 5 1.100404857742 111.63565949 301.74258763 H 19 18 5 1.102561542735 105.74953860 188.41305702 H 18 5 1 1.104526762078 106.95181401 180.68683426 H 18 5 1 1.101461260917 107.54203450 66.27593993 H 15 5 1 1.097793234160 108.07790564 86.71403179 H 15 5 1 1.102180614019 109.63265902 202.86176054 H 14 6 1 1.103945366539 110.14680543 191.27443077 H 14 6 1 1.100181039439 108.31179443 74.47487505 H 9 6 1 1.097340016867 108.29894081 96.06367171 H 9 6 1 1.102908418224 110.35705973 212.74795448 H 10 7 1 1.104139228405 110.51908466 187.20006177 H 10 7 1 1.100573363129 107.62827241 70.44462914 H 17 7 1 1.097595821765 109.66788078 292.53368808 H 17 7 1 1.096970957494 111.09994620 51.55292283 H 17 7 1 1.104238600765 109.57281817 172.53964124 H 13 4 1 1.097183098210 110.83076840 295.03427691 H 13 4 1 1.098006845304 109.48177346 54.79151062 H 13 4 1 1.105056848307 109.64774805 174.96473626 H 16 5 1 1.096295846231 110.89195857 62.78276866 H 16 5 1 1.104833480540 109.67565941 183.11697612 H 16 5 1 1.098585596203 109.66234303 302.91115034 H 8 6 1 1.105120432178 109.85756285 176.62401201 H 8 6 1 1.098350915170 109.47834556 296.78433925 H 8 6 1 1.097952221538 111.00888826 56.21952535 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.358615645942 0.00000000 0.00000000 H 2 1 0 1.819001570131 129.98758023 0.00000000 N 1 2 3 4.124879592719 102.39422985 140.95561610 N 1 2 3 4.071101885131 112.85947846 39.83893554 N 1 2 3 4.176419638041 106.10589137 310.72380324 N 1 2 3 4.083871769280 109.19293223 226.43261608 C 6 1 2 2.775768310891 111.13039904 13.78215813 C 6 1 2 2.792618840848 110.15646873 251.58214783 C 7 1 2 2.782189004507 106.24305470 131.02027334 C 7 1 2 2.785545237589 108.82512323 251.33345731 C 4 1 2 2.795862591587 105.04040672 88.65285106 C 4 1 2 2.780577657268 110.12545445 332.06119439 C 6 1 2 2.785598336612 102.73128273 133.21624697 C 5 1 2 2.804377477660 106.73873821 262.27952532 C 5 1 2 2.783240917081 109.69614031 20.14419410 C 7 1 2 2.781696974402 107.87120196 10.92637142 C 5 1 2 2.806615320837 111.83481101 143.57863303 C 18 5 1 2.856545508375 116.43903998 303.21663371 C 4 1 2 2.800492346365 112.58501847 207.81199809 H 11 7 1 2.084280185186 110.26988712 156.49726519 H 11 7 1 2.073885660798 108.18709082 273.26060112 H 12 4 1 2.077085852102 107.65545277 283.63578518 H 12 4 1 2.086969353200 109.92930424 167.20996340 H 20 4 1 2.088147819636 107.43285427 177.67684133 H 20 4 1 2.077491943273 107.94780843 292.69627441 H 19 18 5 2.079463817569 111.63565949 301.74258763 H 19 18 5 2.083539361563 105.74953860 188.41305702 H 18 5 1 2.087253087914 106.95181401 180.68683426 H 18 5 1 2.081460130256 107.54203450 66.27593993 H 15 5 1 2.074528564233 108.07790564 86.71403179 H 15 5 1 2.082819510614 109.63265902 202.86176054 H 14 6 1 2.086154409570 110.14680543 191.27443077 H 14 6 1 2.079040862272 108.31179443 74.47487505 H 9 6 1 2.073672107671 108.29894081 96.06367171 H 9 6 1 2.084194861240 110.35705973 212.74795448 H 10 7 1 2.086520755405 110.51908466 187.20006177 H 10 7 1 2.079782246603 107.62827241 70.44462914 H 17 7 1 2.074155508872 109.66788078 292.53368808 H 17 7 1 2.072974686529 111.09994620 51.55292283 H 17 7 1 2.086708541951 109.57281817 172.53964124 H 13 4 1 2.073375574383 110.83076840 295.03427691 H 13 4 1 2.074932230796 109.48177346 54.79151062 H 13 4 1 2.088254805714 109.64774805 174.96473626 H 16 5 1 2.071698911132 110.89195857 62.78276866 H 16 5 1 2.087832701807 109.67565941 183.11697612 H 16 5 1 2.076025911494 109.66234303 302.91115034 H 8 6 1 2.088374961817 109.85756285 176.62401201 H 8 6 1 2.075582428614 109.47834556 296.78433925 H 8 6 1 2.074829006838 111.00888826 56.21952535 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20H basis set group => 6 Atom 21H basis set group => 6 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 421 # of primitive gaussian functions ... 781 # of contracted shells ... 215 # of contracted basis functions ... 467 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 715 # of primitive gaussian functions ... 1863 # of contracted shells ... 448 # of contracted aux-basis functions ... 1312 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.81 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.004 sec) 20867 of 23220 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.003 sec) Storage of shell pair data ... done ( 0.008 sec) Shell pair data done in ( 0.015 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.343 sec ( 0.022 min) One electron matrix time ... 0.340 sec ( 0.006 min) = 25.3% Schwartz matrix evaluation time ... 0.374 sec ( 0.006 min) = 27.9% Two index repulsion integral time ... 0.077 sec ( 0.001 min) = 5.7% Cholesky decomposition of V ... 0.477 sec ( 0.008 min) = 35.6% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX 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 .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 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 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1312 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 038_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 6 Number of Electrons NEL .... 169 Basis Dimension Dim .... 467 Nuclear Repulsion ENuc .... 2342.5431973601 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.744e-04 Time for diagonalization ... 0.036 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.064 sec Total time needed ... 0.101 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 038_Opt_OH.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.2 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 57578 ( 0.0 sec) # of grid points (after weights+screening) ... 49618 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 49618 Total number of batches ... 802 Average number of points per batch ... 61 Average number of grid points per atom ... 992 Average number of shells per batch ... 167.62 (77.96%) Average number of basis functions per batch ... 375.92 (80.50%) Average number of large shells per batch ... 122.73 (73.22%) Average number of large basis fcns per batch ... 268.88 (71.53%) Maximum spatial batch extension ... 13.62, 13.59, 14.97 au Average spatial batch extension ... 0.12, 0.13, 0.14 au Time for grid setup = 0.230 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 21370 ( 0.0 sec) # of grid points (after weights+screening) ... 18556 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18556 Total number of batches ... 315 Average number of points per batch ... 58 Average number of grid points per atom ... 371 Average number of shells per batch ... 172.14 (80.07%) Average number of basis functions per batch ... 389.38 (83.38%) Average number of large shells per batch ... 129.05 (74.97%) Average number of large basis fcns per batch ... 286.57 (73.60%) Maximum spatial batch extension ... 4.02, 5.26, 4.94 au Average spatial batch extension ... 0.15, 0.13, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27478 ( 0.0 sec) # of grid points (after weights+screening) ... 23796 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 23796 Total number of batches ... 395 Average number of points per batch ... 60 Average number of grid points per atom ... 476 Average number of shells per batch ... 167.62 (77.96%) Average number of basis functions per batch ... 375.23 (80.35%) Average number of large shells per batch ... 123.46 (73.66%) Average number of large basis fcns per batch ... 270.62 (72.12%) Maximum spatial batch extension ... 4.70, 6.33, 5.92 au Average spatial batch extension ... 0.14, 0.15, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 49704 ( 0.0 sec) # of grid points (after weights+screening) ... 42966 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 42966 Total number of batches ... 700 Average number of points per batch ... 61 Average number of grid points per atom ... 859 Average number of shells per batch ... 167.58 (77.94%) Average number of basis functions per batch ... 375.93 (80.50%) Average number of large shells per batch ... 123.22 (73.53%) Average number of large basis fcns per batch ... 270.69 (72.00%) Maximum spatial batch extension ... 14.55, 14.18, 14.63 au Average spatial batch extension ... 0.15, 0.15, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.836 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1340 GEPOL Volume ... 2391.2056 GEPOL Surface-area ... 1013.9527 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.4s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2069.60564127 -2069.6056412720 0.000002 0.000002 0.000000 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 226670 ( 0.0 sec) # of grid points (after weights+screening) ... 190231 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.6 sec Reduced shell lists constructed in 0.9 sec Total number of grid points ... 190231 Total number of batches ... 2998 Average number of points per batch ... 63 Average number of grid points per atom ... 3805 Average number of shells per batch ... 157.14 (73.09%) Average number of basis functions per batch ... 346.66 (74.23%) Average number of large shells per batch ... 111.25 (70.80%) Average number of large basis fcns per batch ... 240.40 (69.35%) Maximum spatial batch extension ... 11.04, 15.68, 11.25 au Average spatial batch extension ... 0.09, 0.10, 0.10 au Final grid set up in 1.2 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.000945331 Integrated number of electrons ... 169.001174720 Previous integrated no of electrons ... 169.005650027 Old exchange energy = -19.379968089 Eh New exchange energy = -19.379681339 Eh Exchange energy change after final integration = 0.000286750 Eh Total energy after final integration = -2069.604409190 Eh Final COS-X integration done in = 8.441 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2069.60440919 Eh -56316.79906 eV Components: Nuclear Repulsion : 2342.54319736 Eh 63743.84107 eV Electronic Energy : -4412.14760655 Eh -120060.64014 eV One Electron Energy: -7455.74809699 Eh -202881.22000 eV Two Electron Energy: 3043.60049044 Eh 82820.57986 eV CPCM Dielectric : -0.24827458 Eh -6.75589 eV Virial components: Potential Energy : -4131.66767878 Eh -112428.39329 eV Kinetic Energy : 2062.06326959 Eh 56111.59422 eV Virial Ratio : 2.00365708 DFT components: N(Alpha) : 87.000590689372 electrons N(Beta) : 82.000584030500 electrons N(Total) : 169.001174719872 electrons E(X) : -145.463509142503 Eh E(C) : -6.996150610938 Eh E(XC) : -152.459659753441 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02782228 Charge-correction : 0.00595156 Eh 0.16195 eV Free-energy (cav+disp) : 0.00516569 Eh 0.14057 eV Corrected G(solv) : -2069.59329194 Eh -56316.49655 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.8053e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4425e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6860e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9356e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4656e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (038_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (038_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (038_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.758843 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.008843 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.502558 -6952.5781 1 1.0000 -30.001944 -816.3944 2 1.0000 -25.902372 -704.8394 3 1.0000 -25.900727 -704.7946 4 1.0000 -25.899722 -704.7673 5 1.0000 -18.967041 -516.1194 6 1.0000 -14.249248 -387.7418 7 1.0000 -14.246686 -387.6720 8 1.0000 -14.243878 -387.5956 9 1.0000 -14.243157 -387.5760 10 1.0000 -10.105196 -274.9764 11 1.0000 -10.104704 -274.9630 12 1.0000 -10.103494 -274.9301 13 1.0000 -10.102546 -274.9043 14 1.0000 -10.102480 -274.9025 15 1.0000 -10.102104 -274.8922 16 1.0000 -10.101416 -274.8735 17 1.0000 -10.099751 -274.8282 18 1.0000 -10.090053 -274.5643 19 1.0000 -10.088863 -274.5319 20 1.0000 -10.087746 -274.5015 21 1.0000 -10.085594 -274.4430 22 1.0000 -10.066630 -273.9269 23 1.0000 -3.595782 -97.8462 24 1.0000 -2.390448 -65.0474 25 1.0000 -2.386341 -64.9356 26 1.0000 -2.385469 -64.9119 27 1.0000 -0.980369 -26.6772 28 1.0000 -0.969553 -26.3829 29 1.0000 -0.965484 -26.2722 30 1.0000 -0.957342 -26.0506 31 1.0000 -0.942754 -25.6536 32 1.0000 -0.796656 -21.6781 33 1.0000 -0.774138 -21.0654 34 1.0000 -0.761408 -20.7190 35 1.0000 -0.744064 -20.2470 36 1.0000 -0.711736 -19.3673 37 1.0000 -0.697805 -18.9882 38 1.0000 -0.690352 -18.7854 39 1.0000 -0.660747 -17.9798 40 1.0000 -0.651250 -17.7214 41 1.0000 -0.613515 -16.6946 42 1.0000 -0.610454 -16.6113 43 1.0000 -0.581249 -15.8166 44 1.0000 -0.577512 -15.7149 45 1.0000 -0.539216 -14.6728 46 1.0000 -0.532942 -14.5021 47 1.0000 -0.527841 -14.3633 48 1.0000 -0.523808 -14.2535 49 1.0000 -0.516077 -14.0432 50 1.0000 -0.511927 -13.9303 51 1.0000 -0.507377 -13.8064 52 1.0000 -0.491617 -13.3776 53 1.0000 -0.491172 -13.3655 54 1.0000 -0.478262 -13.0142 55 1.0000 -0.472294 -12.8518 56 1.0000 -0.469353 -12.7717 57 1.0000 -0.459025 -12.4907 58 1.0000 -0.447754 -12.1840 59 1.0000 -0.442867 -12.0510 60 1.0000 -0.435182 -11.8419 61 1.0000 -0.432015 -11.7557 62 1.0000 -0.427221 -11.6253 63 1.0000 -0.424591 -11.5537 64 1.0000 -0.420205 -11.4344 65 1.0000 -0.413845 -11.2613 66 1.0000 -0.408998 -11.1294 67 1.0000 -0.406650 -11.0655 68 1.0000 -0.398618 -10.8469 69 1.0000 -0.392774 -10.6879 70 1.0000 -0.390912 -10.6373 71 1.0000 -0.385296 -10.4844 72 1.0000 -0.382233 -10.4011 73 1.0000 -0.379589 -10.3292 74 1.0000 -0.378696 -10.3048 75 1.0000 -0.372560 -10.1379 76 1.0000 -0.371525 -10.1097 77 1.0000 -0.364322 -9.9137 78 1.0000 -0.357374 -9.7246 79 1.0000 -0.349549 -9.5117 80 1.0000 -0.345808 -9.4099 81 1.0000 -0.343833 -9.3562 82 1.0000 -0.324507 -8.8303 83 1.0000 -0.301840 -8.2135 84 1.0000 -0.290810 -7.9133 85 1.0000 -0.289179 -7.8690 86 1.0000 -0.252764 -6.8781 87 0.0000 -0.005107 -0.1390 88 0.0000 0.012434 0.3383 89 0.0000 0.030359 0.8261 90 0.0000 0.034969 0.9516 91 0.0000 0.042600 1.1592 92 0.0000 0.043785 1.1915 93 0.0000 0.055711 1.5160 94 0.0000 0.059940 1.6310 95 0.0000 0.060756 1.6533 96 0.0000 0.066296 1.8040 97 0.0000 0.067899 1.8476 98 0.0000 0.075988 2.0677 99 0.0000 0.078564 2.1378 100 0.0000 0.084326 2.2946 101 0.0000 0.087788 2.3888 102 0.0000 0.090984 2.4758 103 0.0000 0.093226 2.5368 104 0.0000 0.099328 2.7028 105 0.0000 0.101769 2.7693 106 0.0000 0.107072 2.9136 107 0.0000 0.109899 2.9905 108 0.0000 0.113145 3.0788 109 0.0000 0.114241 3.1087 110 0.0000 0.119914 3.2630 111 0.0000 0.127042 3.4570 112 0.0000 0.127769 3.4768 113 0.0000 0.131689 3.5834 114 0.0000 0.133871 3.6428 115 0.0000 0.139917 3.8073 116 0.0000 0.145512 3.9596 117 0.0000 0.145955 3.9716 118 0.0000 0.156408 4.2561 119 0.0000 0.157266 4.2794 120 0.0000 0.158745 4.3197 121 0.0000 0.164740 4.4828 122 0.0000 0.166640 4.5345 123 0.0000 0.168874 4.5953 124 0.0000 0.175713 4.7814 125 0.0000 0.177213 4.8222 126 0.0000 0.185295 5.0421 127 0.0000 0.192926 5.2498 128 0.0000 0.198351 5.3974 129 0.0000 0.206866 5.6291 130 0.0000 0.212611 5.7854 131 0.0000 0.213346 5.8054 132 0.0000 0.217027 5.9056 133 0.0000 0.221845 6.0367 134 0.0000 0.225412 6.1338 135 0.0000 0.235239 6.4012 136 0.0000 0.240392 6.5414 137 0.0000 0.247903 6.7458 138 0.0000 0.265730 7.2309 139 0.0000 0.270926 7.3723 140 0.0000 0.285489 7.7686 141 0.0000 0.313791 8.5387 142 0.0000 0.320628 8.7247 143 0.0000 0.334204 9.0942 144 0.0000 0.349674 9.5151 145 0.0000 0.366822 9.9817 146 0.0000 0.374694 10.1960 147 0.0000 0.384149 10.4532 148 0.0000 0.390059 10.6140 149 0.0000 0.390946 10.6382 150 0.0000 0.397997 10.8300 151 0.0000 0.413531 11.2528 152 0.0000 0.418370 11.3844 153 0.0000 0.425883 11.5889 154 0.0000 0.429891 11.6979 155 0.0000 0.436149 11.8682 156 0.0000 0.444845 12.1049 157 0.0000 0.448139 12.1945 158 0.0000 0.456707 12.4276 159 0.0000 0.466353 12.6901 160 0.0000 0.469250 12.7689 161 0.0000 0.475356 12.9351 162 0.0000 0.487917 13.2769 163 0.0000 0.498231 13.5575 164 0.0000 0.504514 13.7285 165 0.0000 0.508473 13.8363 166 0.0000 0.517353 14.0779 167 0.0000 0.521833 14.1998 168 0.0000 0.528615 14.3843 169 0.0000 0.538715 14.6592 170 0.0000 0.542233 14.7549 171 0.0000 0.544765 14.8238 172 0.0000 0.548838 14.9346 173 0.0000 0.554184 15.0801 174 0.0000 0.558035 15.1849 175 0.0000 0.565338 15.3836 176 0.0000 0.573128 15.5956 177 0.0000 0.578375 15.7384 178 0.0000 0.579683 15.7740 179 0.0000 0.594133 16.1672 180 0.0000 0.604766 16.4565 181 0.0000 0.606152 16.4942 182 0.0000 0.613918 16.7056 183 0.0000 0.616060 16.7638 184 0.0000 0.621610 16.9149 185 0.0000 0.630044 17.1444 186 0.0000 0.633468 17.2375 187 0.0000 0.636080 17.3086 188 0.0000 0.637570 17.3492 189 0.0000 0.642546 17.4846 190 0.0000 0.647499 17.6193 191 0.0000 0.648686 17.6516 192 0.0000 0.652019 17.7423 193 0.0000 0.655851 17.8466 194 0.0000 0.659626 17.9493 195 0.0000 0.661346 17.9961 196 0.0000 0.668961 18.2033 197 0.0000 0.672145 18.2900 198 0.0000 0.674840 18.3633 199 0.0000 0.677257 18.4291 200 0.0000 0.680205 18.5093 201 0.0000 0.683253 18.5923 202 0.0000 0.688462 18.7340 203 0.0000 0.690766 18.7967 204 0.0000 0.693366 18.8674 205 0.0000 0.702349 19.1119 206 0.0000 0.710304 19.3284 207 0.0000 0.715515 19.4702 208 0.0000 0.721706 19.6386 209 0.0000 0.726575 19.7711 210 0.0000 0.730618 19.8811 211 0.0000 0.741706 20.1828 212 0.0000 0.747197 20.3323 213 0.0000 0.755413 20.5558 214 0.0000 0.762506 20.7488 215 0.0000 0.768269 20.9057 216 0.0000 0.771658 20.9979 217 0.0000 0.788353 21.4522 218 0.0000 0.795952 21.6590 219 0.0000 0.801864 21.8198 220 0.0000 0.803366 21.8607 221 0.0000 0.821273 22.3480 222 0.0000 0.832027 22.6406 223 0.0000 0.843567 22.9546 224 0.0000 0.849308 23.1108 225 0.0000 0.851227 23.1631 226 0.0000 0.857679 23.3386 227 0.0000 0.886731 24.1292 228 0.0000 0.892475 24.2855 229 0.0000 0.894943 24.3526 230 0.0000 0.906370 24.6636 231 0.0000 0.911916 24.8145 232 0.0000 0.937449 25.5093 233 0.0000 0.957687 26.0600 234 0.0000 0.966151 26.2903 235 0.0000 0.969250 26.3746 236 0.0000 1.005957 27.3735 237 0.0000 1.009156 27.4605 238 0.0000 1.022359 27.8198 239 0.0000 1.048346 28.5269 240 0.0000 1.052660 28.6443 241 0.0000 1.055565 28.7234 242 0.0000 1.067652 29.0523 243 0.0000 1.083159 29.4743 244 0.0000 1.086730 29.5714 245 0.0000 1.093034 29.7430 246 0.0000 1.111807 30.2538 247 0.0000 1.121233 30.5103 248 0.0000 1.134563 30.8730 249 0.0000 1.158560 31.5260 250 0.0000 1.163030 31.6477 251 0.0000 1.179626 32.0993 252 0.0000 1.195598 32.5339 253 0.0000 1.220489 33.2112 254 0.0000 1.241292 33.7773 255 0.0000 1.254379 34.1334 256 0.0000 1.268909 34.5288 257 0.0000 1.301169 35.4066 258 0.0000 1.308241 35.5990 259 0.0000 1.340023 36.4639 260 0.0000 1.362593 37.0781 261 0.0000 1.399415 38.0800 262 0.0000 1.420908 38.6649 263 0.0000 1.432108 38.9697 264 0.0000 1.445490 39.3338 265 0.0000 1.463695 39.8292 266 0.0000 1.478163 40.2229 267 0.0000 1.504435 40.9378 268 0.0000 1.518865 41.3304 269 0.0000 1.538792 41.8727 270 0.0000 1.552823 42.2545 271 0.0000 1.561832 42.4996 272 0.0000 1.578271 42.9469 273 0.0000 1.590393 43.2768 274 0.0000 1.595307 43.4105 275 0.0000 1.614536 43.9338 276 0.0000 1.621281 44.1173 277 0.0000 1.629866 44.3509 278 0.0000 1.634696 44.4823 279 0.0000 1.656274 45.0695 280 0.0000 1.664212 45.2855 281 0.0000 1.677308 45.6419 282 0.0000 1.687956 45.9316 283 0.0000 1.707369 46.4599 284 0.0000 1.729411 47.0597 285 0.0000 1.750950 47.6458 286 0.0000 1.758558 47.8528 287 0.0000 1.787763 48.6475 288 0.0000 1.796023 48.8723 289 0.0000 1.808793 49.2198 290 0.0000 1.824831 49.6562 291 0.0000 1.837438 49.9992 292 0.0000 1.848793 50.3082 293 0.0000 1.861881 50.6644 294 0.0000 1.866514 50.7904 295 0.0000 1.882753 51.2323 296 0.0000 1.895516 51.5796 297 0.0000 1.910573 51.9893 298 0.0000 1.922097 52.3029 299 0.0000 1.937615 52.7252 300 0.0000 1.956273 53.2329 301 0.0000 1.958387 53.2904 302 0.0000 1.964857 53.4665 303 0.0000 1.974747 53.7356 304 0.0000 1.977287 53.8047 305 0.0000 1.993423 54.2438 306 0.0000 2.006209 54.5917 307 0.0000 2.009851 54.6908 308 0.0000 2.020650 54.9847 309 0.0000 2.031894 55.2907 310 0.0000 2.036075 55.4044 311 0.0000 2.043770 55.6138 312 0.0000 2.059114 56.0313 313 0.0000 2.068286 56.2809 314 0.0000 2.081748 56.6473 315 0.0000 2.088334 56.8265 316 0.0000 2.090632 56.8890 317 0.0000 2.099229 57.1229 318 0.0000 2.105026 57.2807 319 0.0000 2.107769 57.3553 320 0.0000 2.114350 57.5344 321 0.0000 2.129120 57.9363 322 0.0000 2.131894 58.0118 323 0.0000 2.137608 58.1673 324 0.0000 2.144955 58.3672 325 0.0000 2.163457 58.8707 326 0.0000 2.172424 59.1147 327 0.0000 2.175396 59.1955 328 0.0000 2.195167 59.7335 329 0.0000 2.206984 60.0551 330 0.0000 2.234616 60.8070 331 0.0000 2.240230 60.9598 332 0.0000 2.247506 61.1578 333 0.0000 2.273372 61.8616 334 0.0000 2.276631 61.9503 335 0.0000 2.288951 62.2855 336 0.0000 2.304066 62.6968 337 0.0000 2.305510 62.7361 338 0.0000 2.338705 63.6394 339 0.0000 2.342607 63.7456 340 0.0000 2.363359 64.3103 341 0.0000 2.380650 64.7808 342 0.0000 2.384832 64.8946 343 0.0000 2.397748 65.2460 344 0.0000 2.413986 65.6879 345 0.0000 2.424242 65.9670 346 0.0000 2.433974 66.2318 347 0.0000 2.444089 66.5071 348 0.0000 2.457588 66.8744 349 0.0000 2.470227 67.2183 350 0.0000 2.479869 67.4807 351 0.0000 2.502047 68.0842 352 0.0000 2.543358 69.2083 353 0.0000 2.573942 70.0405 354 0.0000 2.599268 70.7297 355 0.0000 2.608133 70.9709 356 0.0000 2.616281 71.1926 357 0.0000 2.644554 71.9620 358 0.0000 2.649114 72.0860 359 0.0000 2.676023 72.8183 360 0.0000 2.701208 73.5036 361 0.0000 2.742081 74.6158 362 0.0000 2.765144 75.2434 363 0.0000 2.766388 75.2773 364 0.0000 2.807013 76.3827 365 0.0000 2.816898 76.6517 366 0.0000 2.833733 77.1098 367 0.0000 2.858654 77.7879 368 0.0000 2.891911 78.6929 369 0.0000 2.918174 79.4075 370 0.0000 2.954290 80.3903 371 0.0000 2.972778 80.8934 372 0.0000 2.996443 81.5374 373 0.0000 3.014225 82.0212 374 0.0000 3.026663 82.3597 375 0.0000 3.053572 83.0919 376 0.0000 3.056262 83.1651 377 0.0000 3.172107 86.3174 378 0.0000 3.348857 91.1270 379 0.0000 3.489135 94.9442 380 0.0000 3.585274 97.5603 381 0.0000 3.614534 98.3565 382 0.0000 3.653010 99.4035 383 0.0000 3.718186 101.1770 384 0.0000 3.777853 102.8006 385 0.0000 3.835722 104.3753 386 0.0000 3.988340 108.5282 387 0.0000 4.008627 109.0803 388 0.0000 4.022862 109.4676 389 0.0000 4.042056 109.9899 390 0.0000 4.060954 110.5042 391 0.0000 4.070341 110.7596 392 0.0000 4.076242 110.9202 393 0.0000 4.102555 111.6362 394 0.0000 4.116619 112.0189 395 0.0000 4.122275 112.1728 396 0.0000 4.139420 112.6393 397 0.0000 4.170168 113.4760 398 0.0000 4.174471 113.5931 399 0.0000 4.179065 113.7181 400 0.0000 4.194216 114.1304 401 0.0000 4.196676 114.1974 402 0.0000 4.214711 114.6881 403 0.0000 4.220948 114.8578 404 0.0000 4.228197 115.0551 405 0.0000 4.232916 115.1835 406 0.0000 4.238956 115.3479 407 0.0000 4.248538 115.6086 408 0.0000 4.255341 115.7937 409 0.0000 4.260657 115.9384 410 0.0000 4.579803 124.6228 411 0.0000 4.592661 124.9727 412 0.0000 4.607853 125.3861 413 0.0000 4.623419 125.8096 414 0.0000 4.671903 127.1289 415 0.0000 4.691562 127.6639 416 0.0000 4.707878 128.1079 417 0.0000 4.708421 128.1226 418 0.0000 4.723056 128.5209 419 0.0000 4.733601 128.8078 420 0.0000 4.762563 129.5959 421 0.0000 4.783236 130.1585 422 0.0000 4.957132 134.8904 423 0.0000 4.964852 135.1005 424 0.0000 4.972103 135.2978 425 0.0000 4.991332 135.8210 426 0.0000 5.001754 136.1046 427 0.0000 5.007679 136.2659 428 0.0000 5.029027 136.8468 429 0.0000 5.034474 136.9950 430 0.0000 5.043108 137.2299 431 0.0000 5.052697 137.4909 432 0.0000 5.062927 137.7693 433 0.0000 5.065170 137.8303 434 0.0000 5.077224 138.1583 435 0.0000 5.096191 138.6744 436 0.0000 5.148694 140.1031 437 0.0000 5.227613 142.2506 438 0.0000 5.368094 146.0733 439 0.0000 5.472756 148.9213 440 0.0000 6.130136 166.8095 441 0.0000 6.291076 171.1889 442 0.0000 6.313120 171.7887 443 0.0000 6.410116 174.4281 444 0.0000 6.740304 183.4130 445 0.0000 6.937076 188.7674 446 0.0000 8.254823 224.6252 447 0.0000 8.259688 224.7575 448 0.0000 8.264331 224.8839 449 0.0000 8.266842 224.9522 450 0.0000 8.269177 225.0158 451 0.0000 8.287024 225.5014 452 0.0000 8.306459 226.0302 453 0.0000 8.316584 226.3058 454 0.0000 8.382436 228.0977 455 0.0000 8.958736 243.7796 456 0.0000 9.006389 245.0763 457 0.0000 9.027165 245.6416 458 0.0000 9.102355 247.6877 459 0.0000 9.116894 248.0833 460 0.0000 9.127847 248.3813 461 0.0000 9.408203 256.0102 462 0.0000 31.989519 870.4791 463 0.0000 32.037501 871.7847 464 0.0000 32.115676 873.9120 465 0.0000 32.205275 876.3501 466 0.0000 43.803012 1191.9406 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.500645 -6952.5260 1 1.0000 -29.911173 -813.9244 2 1.0000 -25.829772 -702.8638 3 1.0000 -25.828723 -702.8353 4 1.0000 -25.828439 -702.8276 5 1.0000 -18.957076 -515.8483 6 1.0000 -14.246427 -387.6650 7 1.0000 -14.243511 -387.5856 8 1.0000 -14.240938 -387.5156 9 1.0000 -14.239987 -387.4898 10 1.0000 -10.105196 -274.9764 11 1.0000 -10.104694 -274.9627 12 1.0000 -10.103490 -274.9299 13 1.0000 -10.102519 -274.9035 14 1.0000 -10.102512 -274.9033 15 1.0000 -10.102070 -274.8913 16 1.0000 -10.101458 -274.8747 17 1.0000 -10.099747 -274.8281 18 1.0000 -10.090063 -274.5646 19 1.0000 -10.088891 -274.5327 20 1.0000 -10.087781 -274.5025 21 1.0000 -10.085629 -274.4439 22 1.0000 -10.066592 -273.9259 23 1.0000 -3.396440 -92.4218 24 1.0000 -2.183701 -59.4215 25 1.0000 -2.181369 -59.3581 26 1.0000 -2.180345 -59.3302 27 1.0000 -0.975181 -26.5360 28 1.0000 -0.960915 -26.1478 29 1.0000 -0.952845 -25.9282 30 1.0000 -0.944269 -25.6949 31 1.0000 -0.937589 -25.5131 32 1.0000 -0.795934 -21.6585 33 1.0000 -0.773164 -21.0389 34 1.0000 -0.760294 -20.6886 35 1.0000 -0.742843 -20.2138 36 1.0000 -0.710636 -19.3374 37 1.0000 -0.696583 -18.9550 38 1.0000 -0.689088 -18.7510 39 1.0000 -0.658795 -17.9267 40 1.0000 -0.649736 -17.6802 41 1.0000 -0.610626 -16.6160 42 1.0000 -0.607216 -16.5232 43 1.0000 -0.576211 -15.6795 44 1.0000 -0.573592 -15.6082 45 1.0000 -0.533662 -14.5217 46 1.0000 -0.529121 -14.3981 47 1.0000 -0.521165 -14.1816 48 1.0000 -0.512811 -13.9543 49 1.0000 -0.509318 -13.8592 50 1.0000 -0.504051 -13.7159 51 1.0000 -0.489024 -13.3070 52 1.0000 -0.486953 -13.2507 53 1.0000 -0.480166 -13.0660 54 1.0000 -0.473098 -12.8737 55 1.0000 -0.468679 -12.7534 56 1.0000 -0.464181 -12.6310 57 1.0000 -0.447670 -12.1817 58 1.0000 -0.436021 -11.8647 59 1.0000 -0.429176 -11.6785 60 1.0000 -0.423762 -11.5312 61 1.0000 -0.417957 -11.3732 62 1.0000 -0.409117 -11.1326 63 1.0000 -0.406367 -11.0578 64 1.0000 -0.398940 -10.8557 65 1.0000 -0.392751 -10.6873 66 1.0000 -0.385341 -10.4857 67 1.0000 -0.382814 -10.4169 68 1.0000 -0.379182 -10.3181 69 1.0000 -0.377930 -10.2840 70 1.0000 -0.372229 -10.1289 71 1.0000 -0.371359 -10.1052 72 1.0000 -0.364251 -9.9118 73 1.0000 -0.356568 -9.7027 74 1.0000 -0.349814 -9.5189 75 1.0000 -0.343860 -9.3569 76 1.0000 -0.340189 -9.2570 77 1.0000 -0.330662 -8.9978 78 1.0000 -0.324119 -8.8197 79 1.0000 -0.315987 -8.5985 80 1.0000 -0.303152 -8.2492 81 1.0000 -0.297195 -8.0871 82 0.0000 -0.172918 -4.7053 83 0.0000 -0.158131 -4.3030 84 0.0000 -0.147926 -4.0253 85 0.0000 -0.139289 -3.7902 86 0.0000 -0.125249 -3.4082 87 0.0000 0.000442 0.0120 88 0.0000 0.016320 0.4441 89 0.0000 0.031719 0.8631 90 0.0000 0.035796 0.9740 91 0.0000 0.045038 1.2255 92 0.0000 0.056137 1.5276 93 0.0000 0.057845 1.5741 94 0.0000 0.061754 1.6804 95 0.0000 0.064214 1.7473 96 0.0000 0.066911 1.8207 97 0.0000 0.069149 1.8816 98 0.0000 0.077677 2.1137 99 0.0000 0.079588 2.1657 100 0.0000 0.086528 2.3545 101 0.0000 0.090736 2.4691 102 0.0000 0.095210 2.5908 103 0.0000 0.097165 2.6440 104 0.0000 0.102250 2.7824 105 0.0000 0.104027 2.8307 106 0.0000 0.109267 2.9733 107 0.0000 0.111004 3.0206 108 0.0000 0.115320 3.1380 109 0.0000 0.115782 3.1506 110 0.0000 0.121284 3.3003 111 0.0000 0.128589 3.4991 112 0.0000 0.128763 3.5038 113 0.0000 0.134220 3.6523 114 0.0000 0.136786 3.7221 115 0.0000 0.144254 3.9254 116 0.0000 0.147886 4.0242 117 0.0000 0.148395 4.0380 118 0.0000 0.158399 4.3102 119 0.0000 0.159920 4.3516 120 0.0000 0.165666 4.5080 121 0.0000 0.168130 4.5750 122 0.0000 0.170028 4.6267 123 0.0000 0.172070 4.6823 124 0.0000 0.178243 4.8502 125 0.0000 0.179104 4.8737 126 0.0000 0.187435 5.1004 127 0.0000 0.197400 5.3715 128 0.0000 0.200418 5.4537 129 0.0000 0.211112 5.7446 130 0.0000 0.215991 5.8774 131 0.0000 0.219328 5.9682 132 0.0000 0.220151 5.9906 133 0.0000 0.225017 6.1230 134 0.0000 0.230142 6.2625 135 0.0000 0.241145 6.5619 136 0.0000 0.248402 6.7594 137 0.0000 0.253805 6.9064 138 0.0000 0.268610 7.3092 139 0.0000 0.278713 7.5842 140 0.0000 0.292121 7.9490 141 0.0000 0.321016 8.7353 142 0.0000 0.328211 8.9311 143 0.0000 0.338694 9.2163 144 0.0000 0.355384 9.6705 145 0.0000 0.368902 10.0383 146 0.0000 0.376262 10.2386 147 0.0000 0.386399 10.5144 148 0.0000 0.392803 10.6887 149 0.0000 0.395975 10.7750 150 0.0000 0.399776 10.8784 151 0.0000 0.416037 11.3210 152 0.0000 0.421038 11.4570 153 0.0000 0.428269 11.6538 154 0.0000 0.433474 11.7954 155 0.0000 0.440692 11.9918 156 0.0000 0.447459 12.1760 157 0.0000 0.453235 12.3332 158 0.0000 0.458685 12.4815 159 0.0000 0.472194 12.8490 160 0.0000 0.474524 12.9124 161 0.0000 0.481653 13.1064 162 0.0000 0.493664 13.4333 163 0.0000 0.501793 13.6545 164 0.0000 0.509808 13.8726 165 0.0000 0.515592 14.0300 166 0.0000 0.520841 14.1728 167 0.0000 0.525135 14.2896 168 0.0000 0.531861 14.4727 169 0.0000 0.541952 14.7473 170 0.0000 0.544679 14.8215 171 0.0000 0.547682 14.9032 172 0.0000 0.552661 15.0387 173 0.0000 0.556137 15.1332 174 0.0000 0.562012 15.2931 175 0.0000 0.568720 15.4756 176 0.0000 0.576677 15.6922 177 0.0000 0.582449 15.8492 178 0.0000 0.583905 15.8889 179 0.0000 0.597001 16.2452 180 0.0000 0.607284 16.5250 181 0.0000 0.609356 16.5814 182 0.0000 0.617189 16.7946 183 0.0000 0.618805 16.8386 184 0.0000 0.623497 16.9662 185 0.0000 0.631565 17.1858 186 0.0000 0.634932 17.2774 187 0.0000 0.638406 17.3719 188 0.0000 0.639512 17.4020 189 0.0000 0.644018 17.5246 190 0.0000 0.648325 17.6418 191 0.0000 0.649693 17.6791 192 0.0000 0.654359 17.8060 193 0.0000 0.657664 17.8959 194 0.0000 0.661377 17.9970 195 0.0000 0.664755 18.0889 196 0.0000 0.670262 18.2388 197 0.0000 0.673153 18.3174 198 0.0000 0.675571 18.3832 199 0.0000 0.678457 18.4618 200 0.0000 0.682846 18.5812 201 0.0000 0.684821 18.6349 202 0.0000 0.690797 18.7975 203 0.0000 0.692114 18.8334 204 0.0000 0.695453 18.9242 205 0.0000 0.705144 19.1879 206 0.0000 0.711375 19.3575 207 0.0000 0.718081 19.5400 208 0.0000 0.723465 19.6865 209 0.0000 0.727963 19.8089 210 0.0000 0.732250 19.9255 211 0.0000 0.744190 20.2504 212 0.0000 0.749136 20.3850 213 0.0000 0.758813 20.6484 214 0.0000 0.764584 20.8054 215 0.0000 0.770360 20.9626 216 0.0000 0.774458 21.0741 217 0.0000 0.793079 21.5808 218 0.0000 0.799879 21.7658 219 0.0000 0.804355 21.8876 220 0.0000 0.807160 21.9639 221 0.0000 0.825378 22.4597 222 0.0000 0.841138 22.8885 223 0.0000 0.850669 23.1479 224 0.0000 0.855089 23.2681 225 0.0000 0.861300 23.4372 226 0.0000 0.867418 23.6036 227 0.0000 0.893968 24.3261 228 0.0000 0.896534 24.3959 229 0.0000 0.900913 24.5151 230 0.0000 0.910274 24.7698 231 0.0000 0.917989 24.9798 232 0.0000 0.948021 25.7970 233 0.0000 0.965158 26.2633 234 0.0000 0.974586 26.5198 235 0.0000 0.977257 26.5925 236 0.0000 1.014651 27.6101 237 0.0000 1.018652 27.7189 238 0.0000 1.041357 28.3368 239 0.0000 1.056290 28.7431 240 0.0000 1.063704 28.9449 241 0.0000 1.064695 28.9718 242 0.0000 1.076814 29.3016 243 0.0000 1.089124 29.6366 244 0.0000 1.092030 29.7156 245 0.0000 1.099257 29.9123 246 0.0000 1.116025 30.3686 247 0.0000 1.131344 30.7854 248 0.0000 1.144039 31.1309 249 0.0000 1.165944 31.7270 250 0.0000 1.168746 31.8032 251 0.0000 1.185107 32.2484 252 0.0000 1.198274 32.6067 253 0.0000 1.226750 33.3816 254 0.0000 1.250107 34.0171 255 0.0000 1.259210 34.2648 256 0.0000 1.272844 34.6359 257 0.0000 1.308352 35.6021 258 0.0000 1.312055 35.7028 259 0.0000 1.343562 36.5602 260 0.0000 1.369547 37.2673 261 0.0000 1.406869 38.2828 262 0.0000 1.429774 38.9061 263 0.0000 1.439101 39.1599 264 0.0000 1.456468 39.6325 265 0.0000 1.474757 40.1302 266 0.0000 1.494464 40.6664 267 0.0000 1.520778 41.3825 268 0.0000 1.532803 41.7097 269 0.0000 1.548408 42.1343 270 0.0000 1.556153 42.3451 271 0.0000 1.571148 42.7531 272 0.0000 1.581941 43.0468 273 0.0000 1.594538 43.3896 274 0.0000 1.600260 43.5453 275 0.0000 1.620191 44.0876 276 0.0000 1.630900 44.3790 277 0.0000 1.637114 44.5481 278 0.0000 1.639168 44.6040 279 0.0000 1.659474 45.1566 280 0.0000 1.668685 45.4072 281 0.0000 1.683428 45.8084 282 0.0000 1.693402 46.0798 283 0.0000 1.713433 46.6249 284 0.0000 1.732257 47.1371 285 0.0000 1.760325 47.9009 286 0.0000 1.767118 48.0857 287 0.0000 1.792962 48.7890 288 0.0000 1.800652 48.9982 289 0.0000 1.813594 49.3504 290 0.0000 1.830666 49.8150 291 0.0000 1.841373 50.1063 292 0.0000 1.853565 50.4381 293 0.0000 1.867164 50.8081 294 0.0000 1.871529 50.9269 295 0.0000 1.886763 51.3414 296 0.0000 1.900935 51.7271 297 0.0000 1.917012 52.1646 298 0.0000 1.933834 52.6223 299 0.0000 1.941287 52.8251 300 0.0000 1.960014 53.3347 301 0.0000 1.966249 53.5044 302 0.0000 1.968017 53.5525 303 0.0000 1.978326 53.8330 304 0.0000 1.982520 53.9471 305 0.0000 1.996909 54.3386 306 0.0000 2.009107 54.6706 307 0.0000 2.013931 54.8018 308 0.0000 2.024237 55.0823 309 0.0000 2.034665 55.3661 310 0.0000 2.040050 55.5126 311 0.0000 2.046620 55.6914 312 0.0000 2.065343 56.2009 313 0.0000 2.076493 56.5042 314 0.0000 2.089713 56.8640 315 0.0000 2.091252 56.9058 316 0.0000 2.093919 56.9784 317 0.0000 2.103267 57.2328 318 0.0000 2.108162 57.3660 319 0.0000 2.112599 57.4868 320 0.0000 2.119076 57.6630 321 0.0000 2.134517 58.0831 322 0.0000 2.135528 58.1107 323 0.0000 2.144582 58.3570 324 0.0000 2.150584 58.5204 325 0.0000 2.170867 59.0723 326 0.0000 2.178853 59.2896 327 0.0000 2.182919 59.4003 328 0.0000 2.213818 60.2411 329 0.0000 2.217052 60.3290 330 0.0000 2.241652 60.9985 331 0.0000 2.252638 61.2974 332 0.0000 2.257007 61.4163 333 0.0000 2.282377 62.1066 334 0.0000 2.292095 62.3711 335 0.0000 2.312961 62.9389 336 0.0000 2.327401 63.3318 337 0.0000 2.340256 63.6816 338 0.0000 2.346996 63.8650 339 0.0000 2.353713 64.0478 340 0.0000 2.377262 64.6886 341 0.0000 2.398306 65.2612 342 0.0000 2.401335 65.3437 343 0.0000 2.413098 65.6637 344 0.0000 2.429510 66.1103 345 0.0000 2.440152 66.3999 346 0.0000 2.444603 66.5210 347 0.0000 2.471067 67.2412 348 0.0000 2.488599 67.7182 349 0.0000 2.500146 68.0324 350 0.0000 2.530121 68.8481 351 0.0000 2.547744 69.3277 352 0.0000 2.576960 70.1227 353 0.0000 2.588042 70.4242 354 0.0000 2.618936 71.2649 355 0.0000 2.623626 71.3925 356 0.0000 2.648171 72.0604 357 0.0000 2.659341 72.3643 358 0.0000 2.672450 72.7211 359 0.0000 2.706496 73.6475 360 0.0000 2.719153 73.9919 361 0.0000 2.772354 75.4396 362 0.0000 2.777432 75.5778 363 0.0000 2.795929 76.0811 364 0.0000 2.832171 77.0673 365 0.0000 2.846091 77.4461 366 0.0000 2.854141 77.6651 367 0.0000 2.874206 78.2111 368 0.0000 2.902005 78.9676 369 0.0000 2.935267 79.8727 370 0.0000 2.966778 80.7301 371 0.0000 2.982320 81.1531 372 0.0000 3.014054 82.0166 373 0.0000 3.032079 82.5071 374 0.0000 3.038194 82.6734 375 0.0000 3.088715 84.0482 376 0.0000 3.112274 84.6893 377 0.0000 3.198142 87.0259 378 0.0000 3.446143 93.7743 379 0.0000 3.611133 98.2639 380 0.0000 3.671094 99.8956 381 0.0000 3.708569 100.9153 382 0.0000 3.722204 101.2863 383 0.0000 3.782203 102.9190 384 0.0000 3.854922 104.8978 385 0.0000 3.872466 105.3752 386 0.0000 3.997824 108.7863 387 0.0000 4.020215 109.3956 388 0.0000 4.034814 109.7929 389 0.0000 4.051140 110.2371 390 0.0000 4.067830 110.6913 391 0.0000 4.079041 110.9963 392 0.0000 4.084693 111.1501 393 0.0000 4.120533 112.1254 394 0.0000 4.133589 112.4807 395 0.0000 4.134806 112.5138 396 0.0000 4.153290 113.0168 397 0.0000 4.174562 113.5956 398 0.0000 4.182039 113.7991 399 0.0000 4.186803 113.9287 400 0.0000 4.198639 114.2508 401 0.0000 4.201453 114.3273 402 0.0000 4.220008 114.8323 403 0.0000 4.227232 115.0288 404 0.0000 4.233587 115.2018 405 0.0000 4.241673 115.4218 406 0.0000 4.249114 115.6243 407 0.0000 4.256749 115.8320 408 0.0000 4.260908 115.9452 409 0.0000 4.273313 116.2827 410 0.0000 4.587611 124.8353 411 0.0000 4.600281 125.1800 412 0.0000 4.616138 125.6115 413 0.0000 4.633066 126.0721 414 0.0000 4.681859 127.3998 415 0.0000 4.702619 127.9648 416 0.0000 4.719993 128.4376 417 0.0000 4.720960 128.4638 418 0.0000 4.734526 128.8330 419 0.0000 4.746722 129.1649 420 0.0000 4.774465 129.9198 421 0.0000 4.796668 130.5240 422 0.0000 4.966242 135.1383 423 0.0000 4.975612 135.3933 424 0.0000 4.986603 135.6924 425 0.0000 5.000286 136.0647 426 0.0000 5.010969 136.3554 427 0.0000 5.015509 136.4789 428 0.0000 5.036750 137.0569 429 0.0000 5.045726 137.3012 430 0.0000 5.057512 137.6219 431 0.0000 5.062742 137.7642 432 0.0000 5.074798 138.0923 433 0.0000 5.081485 138.2742 434 0.0000 5.091587 138.5491 435 0.0000 5.112141 139.1084 436 0.0000 5.171359 140.7198 437 0.0000 5.252447 142.9263 438 0.0000 5.384318 146.5147 439 0.0000 5.496496 149.5673 440 0.0000 6.151022 167.3778 441 0.0000 6.325125 172.1154 442 0.0000 6.349015 172.7655 443 0.0000 6.439311 175.2226 444 0.0000 6.771158 184.2526 445 0.0000 6.960494 189.4047 446 0.0000 8.409939 228.8461 447 0.0000 8.410811 228.8698 448 0.0000 8.412266 228.9094 449 0.0000 8.416423 229.0225 450 0.0000 8.419292 229.1006 451 0.0000 8.436793 229.5768 452 0.0000 8.451330 229.9724 453 0.0000 8.462161 230.2671 454 0.0000 8.532444 232.1796 455 0.0000 9.157778 249.1958 456 0.0000 9.202684 250.4178 457 0.0000 9.221897 250.9406 458 0.0000 9.287288 252.7200 459 0.0000 9.302655 253.1381 460 0.0000 9.312407 253.4035 461 0.0000 9.586888 260.8725 462 0.0000 31.993157 870.5781 463 0.0000 32.041216 871.8858 464 0.0000 32.119421 874.0139 465 0.0000 32.208873 876.4480 466 0.0000 43.816181 1192.2989 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.839109 4.101369 1 O : -0.630606 0.379443 2 H : 0.367573 0.009370 3 N : -0.888878 0.098205 4 N : -0.882511 0.097040 5 N : -0.889772 0.104698 6 N : -0.927684 0.113784 7 C : -0.053731 -0.000575 8 C : 0.089731 0.000760 9 C : 0.117261 -0.000404 10 C : 0.089276 -0.000934 11 C : 0.116451 0.003579 12 C : -0.050291 -0.000849 13 C : 0.088273 -0.000832 14 C : 0.101113 0.002246 15 C : -0.056099 -0.000861 16 C : -0.045498 -0.000673 17 C : 0.050535 -0.001199 18 C : -0.190378 0.002044 19 C : 0.054672 -0.000865 20 H : 0.151000 0.006048 21 H : 0.152297 -0.000034 22 H : 0.151509 0.000033 23 H : 0.143068 0.004819 24 H : 0.137695 0.009740 25 H : 0.139992 0.000181 26 H : 0.156080 -0.000202 27 H : 0.151644 -0.000408 28 H : 0.139507 0.010788 29 H : 0.148421 0.000498 30 H : 0.154509 -0.000140 31 H : 0.151684 0.004582 32 H : 0.145640 0.006332 33 H : 0.159297 0.000020 34 H : 0.150954 -0.000031 35 H : 0.154167 0.004885 36 H : 0.145192 0.007286 37 H : 0.149673 0.000419 38 H : 0.180246 0.000607 39 H : 0.186192 0.001788 40 H : 0.150968 0.007240 41 H : 0.168951 0.001315 42 H : 0.182171 0.000815 43 H : 0.148956 0.007932 44 H : 0.175938 0.001147 45 H : 0.153254 0.008169 46 H : 0.174095 0.001033 47 H : 0.153917 0.007678 48 H : 0.170716 0.000918 49 H : 0.173720 0.001194 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.552883 s : 6.552883 pz : 4.178114 p : 12.394867 px : 4.115386 py : 4.101367 dz2 : 1.239312 d : 6.204270 dxz : 1.251714 dyz : 1.307096 dx2y2 : 1.382892 dxy : 1.023256 f0 : 0.002592 f : 0.008814 f+1 : 0.001555 f-1 : 0.001472 f+2 : 0.001207 f-2 : 0.000164 f+3 : 0.000948 f-3 : 0.000875 g0 : 0.000020 g : 0.000058 g+1 : 0.000011 g-1 : 0.000012 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000003 g-3 : 0.000004 g+4 : 0.000005 g-4 : 0.000002 1 O s : 3.812780 s : 3.812780 pz : 1.489094 p : 4.801238 px : 1.635913 py : 1.676231 dz2 : 0.003188 d : 0.015227 dxz : 0.004570 dyz : 0.003910 dx2y2 : 0.001010 dxy : 0.002549 f0 : 0.000287 f : 0.001361 f+1 : 0.000328 f-1 : 0.000282 f+2 : 0.000051 f-2 : 0.000314 f+3 : 0.000034 f-3 : 0.000066 2 H s : 0.583090 s : 0.583090 pz : 0.018387 p : 0.049336 px : 0.015679 py : 0.015271 3 N s : 3.578048 s : 3.578048 pz : 1.336446 p : 4.215583 px : 1.588926 py : 1.290211 dz2 : 0.022190 d : 0.092177 dxz : 0.016858 dyz : 0.021033 dx2y2 : 0.016531 dxy : 0.015566 f0 : 0.000726 f : 0.003069 f+1 : 0.000382 f-1 : 0.000237 f+2 : 0.000656 f-2 : 0.000292 f+3 : 0.000387 f-3 : 0.000390 4 N s : 3.575935 s : 3.575935 pz : 1.352566 p : 4.211538 px : 1.296188 py : 1.562784 dz2 : 0.021136 d : 0.092006 dxz : 0.020760 dyz : 0.017698 dx2y2 : 0.017373 dxy : 0.015038 f0 : 0.000548 f : 0.003032 f+1 : 0.000275 f-1 : 0.000458 f+2 : 0.000641 f-2 : 0.000400 f+3 : 0.000299 f-3 : 0.000411 5 N s : 3.577431 s : 3.577431 pz : 1.351583 p : 4.217880 px : 1.571738 py : 1.294559 dz2 : 0.019701 d : 0.091268 dxz : 0.015873 dyz : 0.023093 dx2y2 : 0.016258 dxy : 0.016344 f0 : 0.000309 f : 0.003193 f+1 : 0.000381 f-1 : 0.000637 f+2 : 0.000596 f-2 : 0.000537 f+3 : 0.000359 f-3 : 0.000375 6 N s : 3.586821 s : 3.586821 pz : 1.394392 p : 4.244143 px : 1.282716 py : 1.567035 dz2 : 0.019658 d : 0.093491 dxz : 0.023088 dyz : 0.015725 dx2y2 : 0.017012 dxy : 0.018008 f0 : 0.000264 f : 0.003230 f+1 : 0.000676 f-1 : 0.000393 f+2 : 0.000625 f-2 : 0.000524 f+3 : 0.000406 f-3 : 0.000342 7 C s : 3.014626 s : 3.014626 pz : 0.920959 p : 2.996374 px : 0.975345 py : 1.100070 dz2 : 0.007407 d : 0.042731 dxz : 0.010937 dyz : 0.010548 dx2y2 : 0.012063 dxy : 0.001775 8 C s : 2.931182 s : 2.931182 pz : 0.995732 p : 2.930004 px : 1.063806 py : 0.870465 dz2 : 0.004340 d : 0.049083 dxz : 0.011542 dyz : 0.012982 dx2y2 : 0.011569 dxy : 0.008651 9 C s : 2.939839 s : 2.939839 pz : 0.980564 p : 2.892582 px : 0.880595 py : 1.031423 dz2 : 0.006334 d : 0.050319 dxz : 0.014786 dyz : 0.010774 dx2y2 : 0.011625 dxy : 0.006799 10 C s : 2.939839 s : 2.939839 pz : 1.044799 p : 2.921362 px : 0.817805 py : 1.058758 dz2 : 0.011368 d : 0.049523 dxz : 0.010159 dyz : 0.005157 dx2y2 : 0.014035 dxy : 0.008804 11 C s : 2.927019 s : 2.927019 pz : 1.040596 p : 2.906953 px : 1.044159 py : 0.822199 dz2 : 0.010084 d : 0.049576 dxz : 0.006756 dyz : 0.008863 dx2y2 : 0.014431 dxy : 0.009442 12 C s : 3.017729 s : 3.017729 pz : 0.944295 p : 2.990091 px : 0.988663 py : 1.057133 dz2 : 0.010270 d : 0.042471 dxz : 0.008490 dyz : 0.008113 dx2y2 : 0.012240 dxy : 0.003359 13 C s : 2.943436 s : 2.943436 pz : 0.988429 p : 2.918173 px : 1.041247 py : 0.888498 dz2 : 0.008102 d : 0.050118 dxz : 0.008478 dyz : 0.014125 dx2y2 : 0.012496 dxy : 0.006917 14 C s : 2.923541 s : 2.923541 pz : 1.031009 p : 2.926500 px : 0.830187 py : 1.065305 dz2 : 0.006632 d : 0.048846 dxz : 0.009927 dyz : 0.009855 dx2y2 : 0.013319 dxy : 0.009112 15 C s : 3.025917 s : 3.025917 pz : 0.942244 p : 2.987820 px : 1.090347 py : 0.955229 dz2 : 0.008398 d : 0.042362 dxz : 0.008071 dyz : 0.010574 dx2y2 : 0.012529 dxy : 0.002790 16 C s : 3.007663 s : 3.007663 pz : 0.939513 p : 2.995739 px : 1.105897 py : 0.950328 dz2 : 0.005995 d : 0.042096 dxz : 0.011099 dyz : 0.011310 dx2y2 : 0.011323 dxy : 0.002371 17 C s : 2.963511 s : 2.963511 pz : 0.917485 p : 2.935918 px : 0.985433 py : 1.033000 dz2 : 0.008434 d : 0.050036 dxz : 0.013927 dyz : 0.010239 dx2y2 : 0.011214 dxy : 0.006221 18 C s : 3.023599 s : 3.023599 pz : 1.075964 p : 3.129532 px : 1.015375 py : 1.038193 dz2 : 0.006026 d : 0.037247 dxz : 0.006121 dyz : 0.007576 dx2y2 : 0.008825 dxy : 0.008699 19 C s : 2.962864 s : 2.962864 pz : 0.899033 p : 2.932415 px : 1.035860 py : 0.997522 dz2 : 0.010156 d : 0.050048 dxz : 0.007728 dyz : 0.014910 dx2y2 : 0.011436 dxy : 0.005819 20 H s : 0.849000 s : 0.849000 21 H s : 0.847703 s : 0.847703 22 H s : 0.848491 s : 0.848491 23 H s : 0.856932 s : 0.856932 24 H s : 0.862305 s : 0.862305 25 H s : 0.860008 s : 0.860008 26 H s : 0.843920 s : 0.843920 27 H s : 0.848356 s : 0.848356 28 H s : 0.860493 s : 0.860493 29 H s : 0.851579 s : 0.851579 30 H s : 0.845491 s : 0.845491 31 H s : 0.848316 s : 0.848316 32 H s : 0.854360 s : 0.854360 33 H s : 0.840703 s : 0.840703 34 H s : 0.849046 s : 0.849046 35 H s : 0.845833 s : 0.845833 36 H s : 0.854808 s : 0.854808 37 H s : 0.850327 s : 0.850327 38 H s : 0.819754 s : 0.819754 39 H s : 0.813808 s : 0.813808 40 H s : 0.849032 s : 0.849032 41 H s : 0.831049 s : 0.831049 42 H s : 0.817829 s : 0.817829 43 H s : 0.851044 s : 0.851044 44 H s : 0.824062 s : 0.824062 45 H s : 0.846746 s : 0.846746 46 H s : 0.825905 s : 0.825905 47 H s : 0.846083 s : 0.846083 48 H s : 0.829284 s : 0.829284 49 H s : 0.826280 s : 0.826280 SPIN 0 Fes : 0.057777 s : 0.057777 pz : 0.047633 p : 0.065870 px : 0.010532 py : 0.007705 dz2 : 0.761521 d : 3.977199 dxz : 0.801142 dyz : 0.771083 dx2y2 : 0.675852 dxy : 0.967600 f0 : -0.000015 f : 0.000526 f+1 : 0.000179 f-1 : 0.000159 f+2 : 0.000166 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000027 g0 : -0.000001 g : -0.000002 g+1 : -0.000000 g-1 : -0.000001 g+2 : 0.000000 g-2 : 0.000000 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000001 g-4 : -0.000000 1 O s : 0.015375 s : 0.015375 pz : 0.110279 p : 0.361794 px : 0.122725 py : 0.128790 dz2 : 0.001111 d : 0.002243 dxz : 0.000507 dyz : 0.000455 dx2y2 : 0.000075 dxy : 0.000096 f0 : 0.000024 f : 0.000030 f+1 : 0.000008 f-1 : 0.000007 f+2 : 0.000006 f-2 : -0.000008 f+3 : -0.000003 f-3 : -0.000004 2 H s : 0.006696 s : 0.006696 pz : 0.000621 p : 0.002674 px : 0.000973 py : 0.001080 3 N s : 0.007930 s : 0.007930 pz : 0.006794 p : 0.089174 px : 0.077684 py : 0.004695 dz2 : 0.000080 d : 0.001041 dxz : 0.000460 dyz : 0.000090 dx2y2 : -0.000012 dxy : 0.000423 f0 : 0.000012 f : 0.000060 f+1 : 0.000006 f-1 : -0.000006 f+2 : 0.000014 f-2 : 0.000001 f+3 : 0.000033 f-3 : -0.000000 4 N s : 0.008704 s : 0.008704 pz : 0.012112 p : 0.086892 px : 0.006813 py : 0.067966 dz2 : 0.000174 d : 0.001357 dxz : 0.000133 dyz : 0.000555 dx2y2 : 0.000035 dxy : 0.000460 f0 : 0.000019 f : 0.000088 f+1 : -0.000005 f-1 : 0.000012 f+2 : 0.000020 f-2 : 0.000009 f+3 : -0.000000 f-3 : 0.000035 5 N s : 0.005662 s : 0.005662 pz : 0.014793 p : 0.098080 px : 0.078808 py : 0.004479 dz2 : 0.000042 d : 0.000926 dxz : 0.000433 dyz : 0.000049 dx2y2 : 0.000144 dxy : 0.000257 f0 : 0.000018 f : 0.000030 f+1 : -0.000009 f-1 : -0.000001 f+2 : -0.000003 f-2 : 0.000009 f+3 : 0.000027 f-3 : -0.000011 6 N s : 0.008861 s : 0.008861 pz : 0.018679 p : 0.103687 px : 0.003287 py : 0.081721 dz2 : 0.000158 d : 0.001178 dxz : 0.000104 dyz : 0.000495 dx2y2 : 0.000215 dxy : 0.000205 f0 : 0.000024 f : 0.000059 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000008 f-2 : 0.000010 f+3 : -0.000009 f-3 : 0.000023 7 C s : -0.000139 s : -0.000139 pz : -0.002507 p : -0.001147 px : 0.001417 py : -0.000057 dz2 : 0.000392 d : 0.000711 dxz : 0.000026 dyz : 0.000017 dx2y2 : 0.000274 dxy : 0.000002 8 C s : 0.000677 s : 0.000677 pz : 0.000508 p : -0.000584 px : 0.000403 py : -0.001494 dz2 : 0.000045 d : 0.000668 dxz : 0.000225 dyz : 0.000024 dx2y2 : 0.000048 dxy : 0.000325 9 C s : -0.000478 s : -0.000478 pz : -0.001728 p : -0.000671 px : 0.001791 py : -0.000735 dz2 : 0.000022 d : 0.000745 dxz : 0.000019 dyz : 0.000278 dx2y2 : 0.000141 dxy : 0.000285 10 C s : -0.000531 s : -0.000531 pz : -0.000088 p : -0.001136 px : -0.000464 py : -0.000584 dz2 : 0.000021 d : 0.000733 dxz : 0.000040 dyz : 0.000029 dx2y2 : 0.000218 dxy : 0.000425 11 C s : 0.000943 s : 0.000943 pz : 0.001366 p : 0.002129 px : 0.000555 py : 0.000208 dz2 : 0.000003 d : 0.000507 dxz : 0.000061 dyz : 0.000007 dx2y2 : 0.000123 dxy : 0.000312 12 C s : -0.000142 s : -0.000142 pz : -0.001294 p : -0.001385 px : 0.000621 py : -0.000712 dz2 : 0.000225 d : 0.000677 dxz : 0.000042 dyz : 0.000055 dx2y2 : 0.000342 dxy : 0.000012 13 C s : -0.000506 s : -0.000506 pz : -0.001205 p : -0.000974 px : -0.000342 py : 0.000573 dz2 : 0.000020 d : 0.000648 dxz : 0.000203 dyz : 0.000022 dx2y2 : 0.000166 dxy : 0.000237 14 C s : 0.000517 s : 0.000517 pz : 0.000613 p : 0.001210 px : 0.000089 py : 0.000508 dz2 : 0.000032 d : 0.000519 dxz : 0.000019 dyz : 0.000081 dx2y2 : 0.000033 dxy : 0.000354 15 C s : -0.000276 s : -0.000276 pz : -0.002047 p : -0.001258 px : -0.000287 py : 0.001076 dz2 : 0.000269 d : 0.000673 dxz : 0.000040 dyz : 0.000035 dx2y2 : 0.000316 dxy : 0.000012 16 C s : -0.000146 s : -0.000146 pz : -0.002403 p : -0.001181 px : -0.000006 py : 0.001228 dz2 : 0.000381 d : 0.000654 dxz : 0.000018 dyz : 0.000025 dx2y2 : 0.000217 dxy : 0.000013 17 C s : -0.000907 s : -0.000907 pz : -0.000837 p : -0.001044 px : 0.000001 py : -0.000208 dz2 : 0.000031 d : 0.000751 dxz : 0.000064 dyz : 0.000392 dx2y2 : 0.000251 dxy : 0.000012 18 C s : 0.000170 s : 0.000170 pz : 0.000425 p : 0.001888 px : 0.000751 py : 0.000712 dz2 : 0.000001 d : -0.000014 dxz : -0.000016 dyz : -0.000015 dx2y2 : 0.000017 dxy : -0.000002 19 C s : -0.000512 s : -0.000512 pz : -0.001037 p : -0.001068 px : -0.000351 py : 0.000321 dz2 : 0.000073 d : 0.000715 dxz : 0.000312 dyz : 0.000047 dx2y2 : 0.000245 dxy : 0.000038 20 H s : 0.006048 s : 0.006048 21 H s : -0.000034 s : -0.000034 22 H s : 0.000033 s : 0.000033 23 H s : 0.004819 s : 0.004819 24 H s : 0.009740 s : 0.009740 25 H s : 0.000181 s : 0.000181 26 H s : -0.000202 s : -0.000202 27 H s : -0.000408 s : -0.000408 28 H s : 0.010788 s : 0.010788 29 H s : 0.000498 s : 0.000498 30 H s : -0.000140 s : -0.000140 31 H s : 0.004582 s : 0.004582 32 H s : 0.006332 s : 0.006332 33 H s : 0.000020 s : 0.000020 34 H s : -0.000031 s : -0.000031 35 H s : 0.004885 s : 0.004885 36 H s : 0.007286 s : 0.007286 37 H s : 0.000419 s : 0.000419 38 H s : 0.000607 s : 0.000607 39 H s : 0.001788 s : 0.001788 40 H s : 0.007240 s : 0.007240 41 H s : 0.001315 s : 0.001315 42 H s : 0.000815 s : 0.000815 43 H s : 0.007932 s : 0.007932 44 H s : 0.001147 s : 0.001147 45 H s : 0.008169 s : 0.008169 46 H s : 0.001033 s : 0.001033 47 H s : 0.007678 s : 0.007678 48 H s : 0.000918 s : 0.000918 49 H s : 0.001194 s : 0.001194 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.153921 4.049210 1 O : -0.203240 0.370430 2 H : 0.186119 0.016042 3 N : -0.701545 0.112550 4 N : -0.696986 0.110796 5 N : -0.703454 0.120592 6 N : -0.697499 0.124340 7 C : -0.033619 0.000786 8 C : 0.061710 0.000654 9 C : 0.070845 0.002455 10 C : 0.066553 0.001034 11 C : 0.068978 0.003009 12 C : -0.032719 0.000420 13 C : 0.068707 0.001660 14 C : 0.064932 0.001946 15 C : -0.029452 0.001027 16 C : -0.027775 0.000708 17 C : 0.053014 0.002466 18 C : -0.203463 0.001707 19 C : 0.051003 0.001634 20 H : 0.164195 0.004891 21 H : 0.161276 0.000002 22 H : 0.165665 -0.000014 23 H : 0.160029 0.003932 24 H : 0.153654 0.007509 25 H : 0.154750 0.000603 26 H : 0.147612 -0.000120 27 H : 0.166973 -0.000298 28 H : 0.155357 0.008285 29 H : 0.157974 0.000921 30 H : 0.164058 -0.000075 31 H : 0.165489 0.003689 32 H : 0.162188 0.005007 33 H : 0.163413 0.000422 34 H : 0.163204 0.000058 35 H : 0.164670 0.004092 36 H : 0.161759 0.005928 37 H : 0.162499 0.000694 38 H : 0.165135 0.000406 39 H : 0.164432 0.001019 40 H : 0.151844 0.005756 41 H : 0.153393 0.001062 42 H : 0.166551 0.000629 43 H : 0.149805 0.006250 44 H : 0.156956 0.000913 45 H : 0.153044 0.006504 46 H : 0.164584 0.000750 47 H : 0.151173 0.006078 48 H : 0.161942 0.000578 49 H : 0.158186 0.001062 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.322008 s : 6.322008 pz : 4.289054 p : 12.897128 px : 4.304347 py : 4.303728 dz2 : 1.406677 d : 6.914716 dxz : 1.359930 dyz : 1.415242 dx2y2 : 1.604824 dxy : 1.128043 f0 : 0.007094 f : 0.019927 f+1 : 0.003051 f-1 : 0.002919 f+2 : 0.002735 f-2 : 0.000298 f+3 : 0.002009 f-3 : 0.001821 g0 : 0.000066 g : 0.000142 g+1 : 0.000022 g-1 : 0.000025 g+2 : 0.000004 g-2 : 0.000001 g+3 : 0.000006 g-3 : 0.000008 g+4 : 0.000008 g-4 : 0.000004 1 O s : 3.459613 s : 3.459613 pz : 1.490021 p : 4.707778 px : 1.593393 py : 1.624364 dz2 : 0.011464 d : 0.033250 dxz : 0.009238 dyz : 0.008154 dx2y2 : 0.000887 dxy : 0.003507 f0 : 0.000694 f : 0.002598 f+1 : 0.000600 f-1 : 0.000528 f+2 : 0.000058 f-2 : 0.000593 f+3 : 0.000031 f-3 : 0.000095 2 H s : 0.646408 s : 0.646408 pz : 0.058751 p : 0.167473 px : 0.056846 py : 0.051876 3 N s : 3.213791 s : 3.213791 pz : 1.333125 p : 4.157372 px : 1.514018 py : 1.310228 dz2 : 0.073766 d : 0.309243 dxz : 0.053663 dyz : 0.076913 dx2y2 : 0.060583 dxy : 0.044319 f0 : 0.004092 f : 0.021139 f+1 : 0.002840 f-1 : 0.002700 f+2 : 0.003590 f-2 : 0.003108 f+3 : 0.002442 f-3 : 0.002367 4 N s : 3.212847 s : 3.212847 pz : 1.347312 p : 4.155404 px : 1.316071 py : 1.492021 dz2 : 0.067338 d : 0.307733 dxz : 0.075065 dyz : 0.059291 dx2y2 : 0.063601 dxy : 0.042438 f0 : 0.003584 f : 0.021002 f+1 : 0.002943 f-1 : 0.002898 f+2 : 0.003605 f-2 : 0.003131 f+3 : 0.002239 f-3 : 0.002602 5 N s : 3.209990 s : 3.209990 pz : 1.346368 p : 4.162179 px : 1.509810 py : 1.306000 dz2 : 0.060900 d : 0.309761 dxz : 0.055147 dyz : 0.087013 dx2y2 : 0.064072 dxy : 0.042629 f0 : 0.002765 f : 0.021524 f+1 : 0.002402 f-1 : 0.004344 f+2 : 0.003297 f-2 : 0.003831 f+3 : 0.002433 f-3 : 0.002452 6 N s : 3.203662 s : 3.203662 pz : 1.353869 p : 4.157612 px : 1.307706 py : 1.496037 dz2 : 0.058925 d : 0.314612 dxz : 0.088165 dyz : 0.056325 dx2y2 : 0.065327 dxy : 0.045870 f0 : 0.002690 f : 0.021612 f+1 : 0.004444 f-1 : 0.002406 f+2 : 0.003310 f-2 : 0.003642 f+3 : 0.002634 f-3 : 0.002486 7 C s : 2.876175 s : 2.876175 pz : 0.949185 p : 3.064362 px : 1.003366 py : 1.111811 dz2 : 0.016026 d : 0.093082 dxz : 0.020687 dyz : 0.025587 dx2y2 : 0.027311 dxy : 0.003471 8 C s : 2.833595 s : 2.833595 pz : 1.056298 p : 2.994844 px : 1.049572 py : 0.888974 dz2 : 0.008770 d : 0.109851 dxz : 0.027956 dyz : 0.027893 dx2y2 : 0.024863 dxy : 0.020369 9 C s : 2.832463 s : 2.832463 pz : 0.968256 p : 2.984891 px : 0.931373 py : 1.085262 dz2 : 0.014997 d : 0.111802 dxz : 0.031325 dyz : 0.024057 dx2y2 : 0.026145 dxy : 0.015277 10 C s : 2.831924 s : 2.831924 pz : 1.044830 p : 2.990816 px : 0.868620 py : 1.077367 dz2 : 0.026527 d : 0.110707 dxz : 0.022976 dyz : 0.010488 dx2y2 : 0.029472 dxy : 0.021243 11 C s : 2.833704 s : 2.833704 pz : 1.088870 p : 2.987082 px : 1.051617 py : 0.846595 dz2 : 0.020535 d : 0.110237 dxz : 0.016243 dyz : 0.021263 dx2y2 : 0.029961 dxy : 0.022234 12 C s : 2.875874 s : 2.875874 pz : 0.963626 p : 3.064654 px : 1.024244 py : 1.076784 dz2 : 0.023752 d : 0.092190 dxz : 0.015950 dyz : 0.017519 dx2y2 : 0.028554 dxy : 0.006415 13 C s : 2.830743 s : 2.830743 pz : 0.980937 p : 2.988637 px : 1.080833 py : 0.926867 dz2 : 0.019815 d : 0.111913 dxz : 0.018237 dyz : 0.029580 dx2y2 : 0.028187 dxy : 0.016095 14 C s : 2.834150 s : 2.834150 pz : 1.091473 p : 2.991954 px : 0.846399 py : 1.054082 dz2 : 0.013261 d : 0.108964 dxz : 0.022583 dyz : 0.023145 dx2y2 : 0.028151 dxy : 0.021825 15 C s : 2.876347 s : 2.876347 pz : 0.970685 p : 3.060856 px : 1.101712 py : 0.988460 dz2 : 0.019305 d : 0.092248 dxz : 0.018701 dyz : 0.020149 dx2y2 : 0.028468 dxy : 0.005626 16 C s : 2.873337 s : 2.873337 pz : 0.965989 p : 3.062177 px : 1.110176 py : 0.986012 dz2 : 0.013090 d : 0.092261 dxz : 0.026850 dyz : 0.021912 dx2y2 : 0.025501 dxy : 0.004909 17 C s : 2.840244 s : 2.840244 pz : 0.911675 p : 2.995622 px : 1.003003 py : 1.080944 dz2 : 0.019612 d : 0.111120 dxz : 0.028621 dyz : 0.022799 dx2y2 : 0.027523 dxy : 0.012564 18 C s : 2.892943 s : 2.892943 pz : 1.119729 p : 3.221671 px : 1.044684 py : 1.057257 dz2 : 0.014658 d : 0.088849 dxz : 0.013495 dyz : 0.016820 dx2y2 : 0.024111 dxy : 0.019764 19 C s : 2.838729 s : 2.838729 pz : 0.908011 p : 2.998616 px : 1.074533 py : 1.016072 dz2 : 0.023522 d : 0.111652 dxz : 0.016483 dyz : 0.031549 dx2y2 : 0.027291 dxy : 0.012806 20 H s : 0.835805 s : 0.835805 21 H s : 0.838724 s : 0.838724 22 H s : 0.834335 s : 0.834335 23 H s : 0.839971 s : 0.839971 24 H s : 0.846346 s : 0.846346 25 H s : 0.845250 s : 0.845250 26 H s : 0.852388 s : 0.852388 27 H s : 0.833027 s : 0.833027 28 H s : 0.844643 s : 0.844643 29 H s : 0.842026 s : 0.842026 30 H s : 0.835942 s : 0.835942 31 H s : 0.834511 s : 0.834511 32 H s : 0.837812 s : 0.837812 33 H s : 0.836587 s : 0.836587 34 H s : 0.836796 s : 0.836796 35 H s : 0.835330 s : 0.835330 36 H s : 0.838241 s : 0.838241 37 H s : 0.837501 s : 0.837501 38 H s : 0.834865 s : 0.834865 39 H s : 0.835568 s : 0.835568 40 H s : 0.848156 s : 0.848156 41 H s : 0.846607 s : 0.846607 42 H s : 0.833449 s : 0.833449 43 H s : 0.850195 s : 0.850195 44 H s : 0.843044 s : 0.843044 45 H s : 0.846956 s : 0.846956 46 H s : 0.835416 s : 0.835416 47 H s : 0.848827 s : 0.848827 48 H s : 0.838058 s : 0.838058 49 H s : 0.841814 s : 0.841814 SPIN 0 Fes : 0.011276 s : 0.011276 pz : 0.061935 p : 0.078112 px : 0.006149 py : 0.010028 dz2 : 0.748525 d : 3.957656 dxz : 0.796327 dyz : 0.768890 dx2y2 : 0.682486 dxy : 0.961428 f0 : 0.000404 f : 0.002159 f+1 : 0.000478 f-1 : 0.000393 f+2 : 0.000705 f-2 : 0.000026 f+3 : 0.000046 f-3 : 0.000107 g0 : 0.000004 g : 0.000007 g+1 : 0.000000 g-1 : -0.000000 g+2 : 0.000001 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000001 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.015684 s : 0.015684 pz : 0.102865 p : 0.341676 px : 0.117207 py : 0.121603 dz2 : 0.004831 d : 0.012377 dxz : 0.003742 dyz : 0.003372 dx2y2 : 0.000199 dxy : 0.000233 f0 : 0.000356 f : 0.000694 f+1 : 0.000133 f-1 : 0.000160 f+2 : 0.000019 f-2 : 0.000028 f+3 : -0.000001 f-3 : -0.000001 2 H s : 0.005697 s : 0.005697 pz : 0.003143 p : 0.010345 px : 0.003490 py : 0.003712 3 N s : 0.012613 s : 0.012613 pz : 0.008483 p : 0.095673 px : 0.081448 py : 0.005742 dz2 : 0.000338 d : 0.003851 dxz : 0.001593 dyz : 0.000154 dx2y2 : 0.000564 dxy : 0.001202 f0 : 0.000052 f : 0.000414 f+1 : 0.000056 f-1 : 0.000026 f+2 : 0.000082 f-2 : 0.000008 f+3 : 0.000126 f-3 : 0.000064 4 N s : 0.011743 s : 0.011743 pz : 0.014253 p : 0.093641 px : 0.007831 py : 0.071558 dz2 : 0.000582 d : 0.004900 dxz : 0.000305 dyz : 0.001940 dx2y2 : 0.000779 dxy : 0.001293 f0 : 0.000047 f : 0.000512 f+1 : 0.000023 f-1 : 0.000100 f+2 : 0.000135 f-2 : 0.000030 f+3 : 0.000080 f-3 : 0.000096 5 N s : 0.012988 s : 0.012988 pz : 0.015329 p : 0.103801 px : 0.083796 py : 0.004675 dz2 : 0.000153 d : 0.003500 dxz : 0.001458 dyz : 0.000069 dx2y2 : 0.000972 dxy : 0.000848 f0 : 0.000016 f : 0.000305 f+1 : 0.000063 f-1 : 0.000011 f+2 : 0.000104 f-2 : 0.000019 f+3 : 0.000062 f-3 : 0.000030 6 N s : 0.012566 s : 0.012566 pz : 0.018970 p : 0.107193 px : 0.004270 py : 0.083953 dz2 : 0.000435 d : 0.004202 dxz : 0.000149 dyz : 0.001706 dx2y2 : 0.001244 dxy : 0.000668 f0 : 0.000017 f : 0.000380 f+1 : 0.000012 f-1 : 0.000104 f+2 : 0.000155 f-2 : 0.000024 f+3 : 0.000025 f-3 : 0.000043 7 C s : -0.000442 s : -0.000442 pz : -0.001516 p : -0.000623 px : 0.000997 py : -0.000104 dz2 : 0.000833 d : 0.001851 dxz : 0.000164 dyz : 0.000044 dx2y2 : 0.000803 dxy : 0.000008 8 C s : -0.000306 s : -0.000306 pz : 0.000245 p : -0.000833 px : 0.000009 py : -0.001087 dz2 : 0.000102 d : 0.001793 dxz : 0.000645 dyz : 0.000116 dx2y2 : 0.000089 dxy : 0.000841 9 C s : 0.000113 s : 0.000113 pz : -0.001365 p : 0.000465 px : 0.001636 py : 0.000195 dz2 : 0.000060 d : 0.001877 dxz : 0.000145 dyz : 0.000645 dx2y2 : 0.000333 dxy : 0.000694 10 C s : -0.000255 s : -0.000255 pz : -0.000209 p : -0.000628 px : -0.000165 py : -0.000254 dz2 : 0.000049 d : 0.001916 dxz : 0.000216 dyz : 0.000074 dx2y2 : 0.000475 dxy : 0.001102 11 C s : 0.000080 s : 0.000080 pz : 0.000894 p : 0.001569 px : 0.000417 py : 0.000258 dz2 : 0.000030 d : 0.001360 dxz : 0.000185 dyz : 0.000028 dx2y2 : 0.000233 dxy : 0.000883 12 C s : -0.000478 s : -0.000478 pz : -0.000780 p : -0.000853 px : 0.000528 py : -0.000602 dz2 : 0.000492 d : 0.001751 dxz : 0.000204 dyz : 0.000110 dx2y2 : 0.000895 dxy : 0.000051 13 C s : 0.000117 s : 0.000117 pz : -0.000924 p : -0.000120 px : 0.000153 py : 0.000651 dz2 : 0.000039 d : 0.001663 dxz : 0.000509 dyz : 0.000118 dx2y2 : 0.000383 dxy : 0.000615 14 C s : -0.000061 s : -0.000061 pz : 0.000343 p : 0.000621 px : -0.000004 py : 0.000282 dz2 : 0.000066 d : 0.001386 dxz : 0.000093 dyz : 0.000250 dx2y2 : 0.000063 dxy : 0.000916 15 C s : -0.000163 s : -0.000163 pz : -0.001387 p : -0.000516 px : -0.000167 py : 0.001038 dz2 : 0.000604 d : 0.001706 dxz : 0.000091 dyz : 0.000120 dx2y2 : 0.000862 dxy : 0.000029 16 C s : -0.000393 s : -0.000393 pz : -0.001545 p : -0.000622 px : 0.000000 py : 0.000923 dz2 : 0.000829 d : 0.001724 dxz : 0.000044 dyz : 0.000123 dx2y2 : 0.000685 dxy : 0.000042 17 C s : 0.000254 s : 0.000254 pz : -0.000420 p : 0.000424 px : -0.000062 py : 0.000906 dz2 : 0.000068 d : 0.001788 dxz : 0.000127 dyz : 0.000985 dx2y2 : 0.000570 dxy : 0.000039 18 C s : 0.000156 s : 0.000156 pz : 0.000126 p : 0.001587 px : 0.000763 py : 0.000698 dz2 : 0.000005 d : -0.000035 dxz : -0.000031 dyz : -0.000029 dx2y2 : 0.000017 dxy : 0.000002 19 C s : 0.000118 s : 0.000118 pz : -0.000714 p : -0.000256 px : 0.000346 py : 0.000111 dz2 : 0.000133 d : 0.001772 dxz : 0.000840 dyz : 0.000098 dx2y2 : 0.000597 dxy : 0.000104 20 H s : 0.004891 s : 0.004891 21 H s : 0.000002 s : 0.000002 22 H s : -0.000014 s : -0.000014 23 H s : 0.003932 s : 0.003932 24 H s : 0.007509 s : 0.007509 25 H s : 0.000603 s : 0.000603 26 H s : -0.000120 s : -0.000120 27 H s : -0.000298 s : -0.000298 28 H s : 0.008285 s : 0.008285 29 H s : 0.000921 s : 0.000921 30 H s : -0.000075 s : -0.000075 31 H s : 0.003689 s : 0.003689 32 H s : 0.005007 s : 0.005007 33 H s : 0.000422 s : 0.000422 34 H s : 0.000058 s : 0.000058 35 H s : 0.004092 s : 0.004092 36 H s : 0.005928 s : 0.005928 37 H s : 0.000694 s : 0.000694 38 H s : 0.000406 s : 0.000406 39 H s : 0.001019 s : 0.001019 40 H s : 0.005756 s : 0.005756 41 H s : 0.001062 s : 0.001062 42 H s : 0.000629 s : 0.000629 43 H s : 0.006250 s : 0.006250 44 H s : 0.000913 s : 0.000913 45 H s : 0.006504 s : 0.006504 46 H s : 0.000750 s : 0.000750 47 H s : 0.006078 s : 0.006078 48 H s : 0.000578 s : 0.000578 49 H s : 0.001062 s : 0.001062 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Fe 25.1609 26.0000 0.8391 6.9009 3.5017 3.3992 1 O 8.6306 8.0000 -0.6306 2.0463 1.9840 0.0623 2 H 0.6324 1.0000 0.3676 0.8857 0.8856 0.0000 3 N 7.8889 7.0000 -0.8889 3.4727 3.4614 0.0113 4 N 7.8825 7.0000 -0.8825 3.4945 3.4838 0.0107 5 N 7.8898 7.0000 -0.8898 3.4735 3.4603 0.0132 6 N 7.9277 7.0000 -0.9277 3.5385 3.5246 0.0140 7 C 6.0537 6.0000 -0.0537 3.8437 3.8436 0.0000 8 C 5.9103 6.0000 0.0897 3.9833 3.9833 0.0000 9 C 5.8827 6.0000 0.1173 3.9460 3.9460 0.0000 10 C 5.9107 6.0000 0.0893 3.9779 3.9779 0.0000 11 C 5.8835 6.0000 0.1165 3.9471 3.9471 0.0000 12 C 6.0503 6.0000 -0.0503 3.8486 3.8485 0.0000 13 C 5.9117 6.0000 0.0883 3.9521 3.9521 0.0000 14 C 5.8989 6.0000 0.1011 3.9623 3.9623 0.0000 15 C 6.0561 6.0000 -0.0561 3.8439 3.8439 0.0000 16 C 6.0455 6.0000 -0.0455 3.8267 3.8267 0.0000 17 C 5.9495 6.0000 0.0505 3.9668 3.9668 0.0000 18 C 6.1904 6.0000 -0.1904 4.1322 4.1322 0.0000 19 C 5.9453 6.0000 0.0547 3.9541 3.9541 0.0000 20 H 0.8490 1.0000 0.1510 0.9537 0.9537 0.0000 21 H 0.8477 1.0000 0.1523 0.9691 0.9691 0.0000 22 H 0.8485 1.0000 0.1515 0.9653 0.9653 -0.0000 23 H 0.8569 1.0000 0.1431 0.9565 0.9564 0.0000 24 H 0.8623 1.0000 0.1377 0.9547 0.9546 0.0001 25 H 0.8600 1.0000 0.1400 0.9699 0.9699 0.0000 26 H 0.8439 1.0000 0.1561 0.9549 0.9549 0.0000 27 H 0.8484 1.0000 0.1516 0.9430 0.9430 0.0000 28 H 0.8605 1.0000 0.1395 0.9536 0.9534 0.0001 29 H 0.8516 1.0000 0.1484 0.9595 0.9595 0.0000 30 H 0.8455 1.0000 0.1545 0.9669 0.9669 -0.0000 31 H 0.8483 1.0000 0.1517 0.9562 0.9561 0.0000 32 H 0.8544 1.0000 0.1456 0.9544 0.9543 0.0000 33 H 0.8407 1.0000 0.1593 0.9637 0.9637 0.0000 34 H 0.8490 1.0000 0.1510 0.9661 0.9661 -0.0000 35 H 0.8458 1.0000 0.1542 0.9514 0.9514 0.0000 36 H 0.8548 1.0000 0.1452 0.9511 0.9511 0.0001 37 H 0.8503 1.0000 0.1497 0.9623 0.9623 0.0000 38 H 0.8198 1.0000 0.1802 0.9565 0.9565 0.0000 39 H 0.8138 1.0000 0.1862 0.9583 0.9583 0.0000 40 H 0.8490 1.0000 0.1510 0.9506 0.9506 0.0001 41 H 0.8310 1.0000 0.1690 0.9651 0.9651 0.0000 42 H 0.8178 1.0000 0.1822 0.9492 0.9492 0.0000 43 H 0.8510 1.0000 0.1490 0.9502 0.9501 0.0001 44 H 0.8241 1.0000 0.1759 0.9677 0.9677 0.0000 45 H 0.8467 1.0000 0.1533 0.9498 0.9497 0.0001 46 H 0.8259 1.0000 0.1741 0.9510 0.9510 0.0000 47 H 0.8461 1.0000 0.1539 0.9462 0.9461 0.0001 48 H 0.8293 1.0000 0.1707 0.9556 0.9556 0.0000 49 H 0.8263 1.0000 0.1737 0.9605 0.9605 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.1353 B( 0-Fe, 3-N ) : 0.3425 B( 0-Fe, 4-N ) : 0.3722 B( 0-Fe, 5-N ) : 0.3225 B( 0-Fe, 6-N ) : 0.3780 B( 1-O , 2-H ) : 0.8470 B( 3-N , 11-C ) : 0.9827 B( 3-N , 12-C ) : 1.0271 B( 3-N , 19-C ) : 0.9532 B( 4-N , 14-C ) : 0.9768 B( 4-N , 15-C ) : 1.0298 B( 4-N , 17-C ) : 0.9587 B( 5-N , 7-C ) : 1.0119 B( 5-N , 8-C ) : 0.9848 B( 5-N , 13-C ) : 0.9699 B( 6-N , 9-C ) : 0.9916 B( 6-N , 10-C ) : 0.9773 B( 6-N , 16-C ) : 0.9885 B( 7-C , 47-H ) : 0.9066 B( 7-C , 48-H ) : 0.9043 B( 7-C , 49-H ) : 0.8993 B( 8-C , 9-C ) : 1.1570 B( 8-C , 34-H ) : 0.8777 B( 8-C , 35-H ) : 0.8672 B( 9-C , 36-H ) : 0.8737 B( 9-C , 37-H ) : 0.8503 B( 10-C , 11-C ) : 1.1584 B( 10-C , 20-H ) : 0.8710 B( 10-C , 21-H ) : 0.8707 B( 11-C , 22-H ) : 0.8537 B( 11-C , 23-H ) : 0.8726 B( 12-C , 41-H ) : 0.8990 B( 12-C , 42-H ) : 0.8904 B( 12-C , 43-H ) : 0.9068 B( 13-C , 14-C ) : 1.1533 B( 13-C , 32-H ) : 0.8633 B( 13-C , 33-H ) : 0.8577 B( 14-C , 30-H ) : 0.8714 B( 14-C , 31-H ) : 0.8601 B( 15-C , 44-H ) : 0.8994 B( 15-C , 45-H ) : 0.9091 B( 15-C , 46-H ) : 0.8928 B( 16-C , 38-H ) : 0.8931 B( 16-C , 39-H ) : 0.8875 B( 16-C , 40-H ) : 0.9017 B( 17-C , 18-C ) : 1.1431 B( 17-C , 28-H ) : 0.8700 B( 17-C , 29-H ) : 0.8652 B( 18-C , 19-C ) : 1.1410 B( 18-C , 26-H ) : 0.9043 B( 18-C , 27-H ) : 0.8813 B( 19-C , 24-H ) : 0.8735 B( 19-C , 25-H ) : 0.8715 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 27 sec Total time .... 27.974 sec Sum of individual times .... 26.567 sec ( 95.0%) Fock matrix formation .... 23.693 sec ( 84.7%) Split-RI-J .... 2.127 sec ( 9.0% of F) Chain of spheres X .... 18.142 sec ( 76.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 1.961 sec ( 8.3% of F) Basis function eval. .... 0.196 sec ( 10.0% of XC) Density eval. .... 0.622 sec ( 31.7% of XC) XC-Functional eval. .... 0.025 sec ( 1.3% of XC) XC-Potential eval. .... 0.610 sec ( 31.1% of XC) Diagonalization .... 0.105 sec ( 0.4%) Density matrix formation .... 0.017 sec ( 0.1%) Population analysis .... 0.189 sec ( 0.7%) Initial guess .... 0.183 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.116 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.113 sec ( 0.4%) Grid generation .... 2.268 sec ( 8.1%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2069.604409190211 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 038_Freq_OH.gbw Electron density file ... 038_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.080916, 0.173435 -0.664455) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.05713 -1.63126 4.45765 Nuclear contribution : 0.39130 1.82779 -5.60272 ----------------------------------------- Total Dipole Moment : -0.66583 0.19654 -1.14507 ----------------------------------------- Magnitude (a.u.) : 1.33908 Magnitude (Debye) : 3.40368 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.014617 0.013600 0.009805 Rotational constants in MHz : 438.203357 407.714647 293.946631 Dipole components along the rotational axes: x,y,z [a.u.] : -0.486636 -0.480044 -1.151473 x,y,z [Debye]: -1.236931 -1.220174 -2.926812 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 50 Basis set dimensions ... 467 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.1 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 137.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.0 sec) Transforming the overlap derivative matrices ... done ( 0.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 21.3 sec) Making the Q(x) pseudodensities ... done ( 0.7 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.4 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 84.7 sec) Exchange-correlation integral derivatives ... done ( 149.7 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 125.8 sec) XC Response fock operator R(S(x)) ... done ( 60.4 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 6.6 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.039515671131 CP-SCF ITERATION 2: 0.002697375593 CP-SCF ITERATION 3: 0.000314246100 CP-SCF ITERATION 4: 0.000055894487 CP-SCF ITERATION 5: 0.000005320914 CP-SCF ITERATION 6: 0.000001080998 CP-SCF ITERATION 7: 0.000000169671 CP-SCF ITERATION 8: 0.000000019675 CP-SCF ITERATION 9: 0.000000009999 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.003464715324 CP-SCF ITERATION 2: 0.000220606342 CP-SCF ITERATION 3: 0.000012302185 CP-SCF ITERATION 4: 0.000002267878 CP-SCF ITERATION 5: 0.000000408324 CP-SCF ITERATION 6: 0.000000083652 CP-SCF ITERATION 7: 0.000000015425 CP-SCF ITERATION 8: 0.000000008529 ... done ( 1287.6 sec) Forming perturbed density Hessian contributions ... done ( 3.3 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 2.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 336.0 sec) Exchange-correlation Hessian ... done ( 64.7 sec) Dipol derivatives ... done ( 6.9 sec) Total SCF Hessian time: 0 days 0 hours 38 min 32 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2211.1 MB ----------------------- 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: -177.88 cm**-1 ***imaginary mode*** 7: 36.77 cm**-1 8: 96.90 cm**-1 9: 115.13 cm**-1 10: 125.94 cm**-1 11: 139.84 cm**-1 12: 148.55 cm**-1 13: 154.62 cm**-1 14: 163.66 cm**-1 15: 187.32 cm**-1 16: 196.10 cm**-1 17: 204.09 cm**-1 18: 215.19 cm**-1 19: 229.76 cm**-1 20: 232.04 cm**-1 21: 238.28 cm**-1 22: 243.15 cm**-1 23: 254.28 cm**-1 24: 260.21 cm**-1 25: 268.45 cm**-1 26: 300.47 cm**-1 27: 329.07 cm**-1 28: 342.27 cm**-1 29: 369.25 cm**-1 30: 375.43 cm**-1 31: 390.72 cm**-1 32: 410.45 cm**-1 33: 417.75 cm**-1 34: 426.46 cm**-1 35: 442.12 cm**-1 36: 460.75 cm**-1 37: 471.33 cm**-1 38: 476.90 cm**-1 39: 488.10 cm**-1 40: 493.34 cm**-1 41: 524.63 cm**-1 42: 573.20 cm**-1 43: 582.33 cm**-1 44: 598.01 cm**-1 45: 702.72 cm**-1 46: 730.93 cm**-1 47: 750.01 cm**-1 48: 796.45 cm**-1 49: 802.07 cm**-1 50: 873.06 cm**-1 51: 878.51 cm**-1 52: 916.68 cm**-1 53: 923.64 cm**-1 54: 930.31 cm**-1 55: 951.61 cm**-1 56: 972.73 cm**-1 57: 977.69 cm**-1 58: 993.65 cm**-1 59: 1009.01 cm**-1 60: 1015.77 cm**-1 61: 1023.41 cm**-1 62: 1038.94 cm**-1 63: 1050.52 cm**-1 64: 1064.79 cm**-1 65: 1070.87 cm**-1 66: 1084.48 cm**-1 67: 1096.90 cm**-1 68: 1104.63 cm**-1 69: 1120.94 cm**-1 70: 1136.23 cm**-1 71: 1142.10 cm**-1 72: 1149.52 cm**-1 73: 1159.25 cm**-1 74: 1164.47 cm**-1 75: 1171.35 cm**-1 76: 1207.92 cm**-1 77: 1212.79 cm**-1 78: 1224.90 cm**-1 79: 1232.61 cm**-1 80: 1260.29 cm**-1 81: 1269.74 cm**-1 82: 1276.45 cm**-1 83: 1279.59 cm**-1 84: 1292.16 cm**-1 85: 1308.68 cm**-1 86: 1314.96 cm**-1 87: 1316.12 cm**-1 88: 1335.84 cm**-1 89: 1355.03 cm**-1 90: 1363.83 cm**-1 91: 1366.38 cm**-1 92: 1372.81 cm**-1 93: 1400.08 cm**-1 94: 1404.28 cm**-1 95: 1412.26 cm**-1 96: 1414.23 cm**-1 97: 1416.26 cm**-1 98: 1420.37 cm**-1 99: 1422.23 cm**-1 100: 1423.56 cm**-1 101: 1427.84 cm**-1 102: 1429.60 cm**-1 103: 1432.32 cm**-1 104: 1434.89 cm**-1 105: 1439.22 cm**-1 106: 1440.38 cm**-1 107: 1444.12 cm**-1 108: 1444.62 cm**-1 109: 1449.69 cm**-1 110: 1450.25 cm**-1 111: 1451.77 cm**-1 112: 1453.11 cm**-1 113: 1455.31 cm**-1 114: 1456.36 cm**-1 115: 1458.91 cm**-1 116: 1462.12 cm**-1 117: 1463.33 cm**-1 118: 1468.62 cm**-1 119: 3027.50 cm**-1 120: 3030.15 cm**-1 121: 3031.18 cm**-1 122: 3032.12 cm**-1 123: 3032.89 cm**-1 124: 3036.17 cm**-1 125: 3043.56 cm**-1 126: 3045.42 cm**-1 127: 3048.13 cm**-1 128: 3062.41 cm**-1 129: 3064.20 cm**-1 130: 3066.46 cm**-1 131: 3068.26 cm**-1 132: 3095.00 cm**-1 133: 3102.85 cm**-1 134: 3109.15 cm**-1 135: 3110.79 cm**-1 136: 3117.22 cm**-1 137: 3123.28 cm**-1 138: 3130.90 cm**-1 139: 3137.24 cm**-1 140: 3138.36 cm**-1 141: 3138.96 cm**-1 142: 3139.90 cm**-1 143: 3140.70 cm**-1 144: 3148.65 cm**-1 145: 3172.45 cm**-1 146: 3182.40 cm**-1 147: 3185.52 cm**-1 148: 3189.67 cm**-1 149: 3837.02 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 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-0.001767 -0.000008 0.000221 107 -0.091860 -0.014179 0.000922 0.015208 0.000164 0.000323 108 0.001601 -0.000013 0.000029 -0.000125 0.000003 0.000245 109 0.037412 0.002342 -0.000109 -0.005008 -0.000213 0.000446 110 0.010991 0.000721 -0.000010 -0.001707 -0.000054 0.000251 111 0.020564 0.003185 -0.000275 -0.003050 -0.000070 0.000033 112 0.038391 0.004738 -0.000437 -0.004525 -0.000076 -0.000144 113 -0.054001 -0.006913 0.000621 0.005479 0.000134 0.000012 114 -0.467725 -0.021083 -0.016966 -0.523363 -0.007128 -0.000251 115 -0.016269 -0.001104 -0.001029 -0.028905 -0.000373 0.000012 116 -0.363877 -0.016987 -0.013535 -0.419247 -0.005739 -0.000206 117 0.421650 -0.013052 -0.023276 -0.598551 -0.007174 -0.000097 118 -0.118370 0.004961 0.007028 0.181634 0.002169 -0.000081 119 -0.250884 0.007812 0.014470 0.372361 0.004457 -0.000010 120 -0.042999 0.000060 0.000638 0.012058 0.000096 -0.000003 121 -0.430379 -0.003752 0.002069 0.010844 -0.000314 0.000742 122 -0.177044 -0.001581 0.000952 0.005689 -0.000127 -0.000133 123 0.002963 0.001631 0.146776 -0.004206 -0.065504 0.000083 124 -0.013994 -0.007247 -0.663978 0.019144 0.299653 -0.000017 125 -0.001757 -0.000879 -0.079664 0.002273 0.035989 -0.000084 126 0.001277 -0.001995 -0.144252 0.004538 0.053522 0.000186 127 0.003387 -0.004188 -0.295528 0.009417 0.107731 0.000192 128 -0.005750 0.007254 0.515021 -0.016347 -0.188972 -0.000446 129 0.007266 -0.000400 0.009187 0.000211 -0.015943 -0.000643 130 -0.000778 0.000167 0.008223 -0.000326 -0.001840 -0.000106 131 -0.001556 0.000033 -0.005952 0.000082 0.005053 -0.000184 132 -0.004118 0.030858 0.308680 -0.021489 0.770459 0.000014 133 0.000208 -0.002415 -0.025827 0.001750 -0.061285 0.000100 134 -0.000965 0.007561 0.074905 -0.005223 0.187216 -0.000199 135 -0.000989 0.001033 0.001624 -0.000174 0.007883 -0.000064 136 0.004469 -0.006244 -0.028526 0.002161 -0.082319 -0.000641 137 -0.001549 0.002291 0.011517 -0.000857 0.032636 -0.000033 138 0.004779 0.002864 0.113076 -0.007303 0.242132 -0.001133 139 0.001566 0.001461 0.042497 -0.002753 0.092303 -0.000118 140 -0.006899 -0.004755 -0.168012 0.010879 -0.361835 0.001556 141 -0.004128 0.005927 -0.001090 0.000236 -0.001942 0.000697 142 -0.000009 -0.011050 0.000125 0.000289 0.000035 -0.000121 143 -0.001362 0.003260 -0.000404 0.000069 -0.000706 -0.000152 144 0.002343 -0.135876 0.002466 0.003618 0.002144 -0.000045 145 -0.006481 0.487698 -0.008805 -0.013739 -0.007591 -0.000206 146 0.006094 -0.441570 0.007972 0.012185 0.006852 0.000168 147 -0.004447 0.106269 -0.002363 -0.002283 -0.002457 0.000098 148 -0.028446 0.635804 -0.014569 -0.013199 -0.015954 0.000798 149 -0.014690 0.320095 -0.007364 -0.006748 -0.008127 0.000747 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 36.77 0.128833 ( 0.304069 0.010178 -0.190451) 8: 96.90 0.371017 ( 0.120410 0.235410 0.548727) 9: 115.13 1.227231 ( 0.518560 -0.066397 -0.976687) 10: 125.94 2.220515 ( -0.308932 0.746885 1.251894) 11: 139.84 3.914539 ( -1.739156 -0.795107 0.507622) 12: 148.55 0.598897 ( -0.064879 0.029543 -0.770594) 13: 154.62 1.991400 ( 0.518811 1.308805 -0.096245) 14: 163.66 3.411701 ( 1.415950 -0.252701 -1.158847) 15: 187.32 1.006592 ( 0.888625 0.328474 0.330216) 16: 196.10 0.991404 ( -0.593627 -0.330414 -0.727899) 17: 204.09 1.076545 ( 0.934732 0.301539 0.334508) 18: 215.19 5.189690 ( 1.981480 -0.939972 -0.616345) 19: 229.76 6.414584 ( 2.376390 -0.371957 -0.793098) 20: 232.04 2.759887 ( -1.526541 0.342739 0.558648) 21: 238.28 30.157090 ( -4.263645 -3.460191 0.074164) 22: 243.15 0.899908 ( 0.154460 -0.933279 -0.071001) 23: 254.28 2.862632 ( -1.288464 0.508129 -0.971750) 24: 260.21 11.960450 ( 1.446678 -3.049249 -0.754753) 25: 268.45 5.461347 ( 0.652725 -2.168578 -0.576686) 26: 300.47 7.236133 ( -2.684506 0.082794 0.150686) 27: 329.07 5.312801 ( 0.772955 2.151854 0.291320) 28: 342.27 1.725555 ( 1.080442 -0.451124 -0.595557) 29: 369.25 2.933288 ( -0.354885 -1.659007 -0.234608) 30: 375.43 0.465550 ( -0.245290 0.184010 -0.609527) 31: 390.72 3.404225 ( -1.781875 -0.330487 0.346300) 32: 410.45 2.130098 ( -0.048589 0.725307 1.265569) 33: 417.75 7.112854 ( -2.377120 -0.620206 1.038027) 34: 426.46 2.120965 ( 1.228659 -0.283641 0.728635) 35: 442.12 6.212572 ( -1.005255 -1.727623 -1.489078) 36: 460.75 370.422282 ( -6.136614 6.300313 -17.119296) 37: 471.33 9.414607 ( 0.794657 0.531046 2.915668) 38: 476.90 5.797641 ( -1.820107 -1.243832 0.968367) 39: 488.10 8.521062 ( 2.746864 -0.702343 0.694633) 40: 493.34 20.170274 ( 3.128637 -3.221723 -0.049044) 41: 524.63 8.435563 ( 0.890618 1.972796 1.936605) 42: 573.20 9.033149 ( -2.735345 -0.959344 0.794164) 43: 582.33 4.151768 ( 0.859169 1.598065 -0.927246) 44: 598.01 12.539471 ( -0.330084 -2.383261 2.598188) 45: 702.72 70.214891 ( -1.345810 0.827231 8.229178) 46: 730.93 24.752242 ( 3.572566 3.408764 -0.607733) 47: 750.01 8.016029 ( 1.031614 -2.515168 0.791032) 48: 796.45 35.973694 ( -4.754315 3.513644 -1.012170) 49: 802.07 12.094592 ( 1.127645 3.272626 -0.336052) 50: 873.06 1.228589 ( 0.976639 -0.523752 0.021185) 51: 878.51 2.822997 ( 1.089843 -1.209973 -0.413768) 52: 916.68 20.481174 ( 1.676365 -4.140452 -0.726386) 53: 923.64 14.331255 ( -3.742318 0.153735 -0.550163) 54: 930.31 19.921705 ( 3.921692 1.903480 0.958543) 55: 951.61 19.971489 ( 2.535635 3.532443 1.031453) 56: 972.73 37.971803 ( -4.817946 -3.078950 2.297664) 57: 977.69 37.249933 ( 1.837475 5.817887 0.160664) 58: 993.65 20.230953 ( 4.468903 0.048044 0.507492) 59: 1009.01 2.871083 ( -0.668861 -1.057710 1.142348) 60: 1015.77 38.692128 ( -5.570053 -2.099234 1.805507) 61: 1023.41 55.298888 ( 2.405355 -6.918064 1.285901) 62: 1038.94 7.583896 ( 1.857323 1.996201 -0.386563) 63: 1050.52 45.341809 ( -6.531007 1.570831 0.469302) 64: 1064.79 28.775446 ( 0.302781 -0.547801 5.327634) 65: 1070.87 15.668617 ( 0.935700 3.449003 -1.702192) 66: 1084.48 4.124822 ( -0.531688 0.979783 1.697691) 67: 1096.90 19.376828 ( 2.247032 -3.018593 -2.283806) 68: 1104.63 46.852866 ( -1.339870 -2.011500 -6.404021) 69: 1120.94 1.472913 ( 0.929364 -0.689211 0.366310) 70: 1136.23 1.679778 ( -0.162532 -0.391088 1.224913) 71: 1142.10 2.434859 ( 1.509926 -0.384631 -0.083911) 72: 1149.52 14.553705 ( -0.640148 -1.686473 -3.361506) 73: 1159.25 13.021156 ( -3.534383 0.075730 -0.723575) 74: 1164.47 3.624180 ( -0.026227 -1.510847 1.157944) 75: 1171.35 4.594664 ( -0.127658 1.647676 1.365112) 76: 1207.92 10.495334 ( 0.922337 0.099532 3.103985) 77: 1212.79 11.805921 ( 2.273790 -2.563525 -0.253255) 78: 1224.90 11.036095 ( 0.816014 3.079128 0.942968) 79: 1232.61 1.348673 ( -0.721540 0.541929 0.731004) 80: 1260.29 5.941382 ( 1.854460 -1.580598 -0.063788) 81: 1269.74 1.582307 ( 1.221433 0.188220 0.234480) 82: 1276.45 2.995744 ( -1.087840 0.610818 -1.199687) 83: 1279.59 2.522881 ( 0.547606 1.109521 0.995978) 84: 1292.16 29.748161 ( 1.911616 0.350772 -5.096160) 85: 1308.68 10.659388 ( -0.397092 -1.081616 3.054802) 86: 1314.96 1.556322 ( -0.508658 0.016638 1.138996) 87: 1316.12 16.021366 ( 0.170532 -2.097980 3.404521) 88: 1335.84 5.238398 ( -1.408422 -1.767491 -0.361553) 89: 1355.03 1.920268 ( -1.247226 -0.052082 0.601650) 90: 1363.83 1.886053 ( -1.228237 -0.589959 -0.171566) 91: 1366.38 1.738435 ( 0.179769 1.204984 0.504114) 92: 1372.81 0.483319 ( 0.209511 -0.599926 -0.281981) 93: 1400.08 5.622934 ( 2.300416 0.405931 -0.407725) 94: 1404.28 4.328566 ( 1.575158 -0.129721 1.353002) 95: 1412.26 18.846336 ( 3.155388 2.438351 -1.715899) 96: 1414.23 21.599792 ( -1.525127 -4.135976 1.472237) 97: 1416.26 19.513632 ( 3.573308 -2.595289 0.097875) 98: 1420.37 3.547981 ( -0.283133 -1.256733 1.374205) 99: 1422.23 24.277280 ( -3.927441 -0.710556 -2.889221) 100: 1423.56 4.559924 ( -1.521977 0.908996 1.190476) 101: 1427.84 4.929992 ( 0.366220 2.173926 0.264423) 102: 1429.60 13.825799 ( -0.054866 -3.014420 -2.176249) 103: 1432.32 4.595465 ( 1.181856 -1.788358 0.021388) 104: 1434.89 3.135378 ( 1.055743 0.564568 1.304625) 105: 1439.22 5.064749 ( 1.171998 -0.324423 -1.893652) 106: 1440.38 8.312422 ( 0.736152 -0.487409 -2.744619) 107: 1444.12 6.275403 ( -0.304260 1.396583 2.057276) 108: 1444.62 15.880555 ( 2.150035 -0.346155 3.337376) 109: 1449.69 20.904972 ( -3.701855 2.586096 -0.716481) 110: 1450.25 54.759099 ( -5.035274 5.416641 -0.255173) 111: 1451.77 45.218481 ( -5.149393 -4.324280 -0.053209) 112: 1453.11 11.717731 ( 3.181154 0.681384 -1.064755) 113: 1455.31 19.521536 ( 0.746050 -2.091760 3.819619) 114: 1456.36 27.971110 ( 4.586395 1.571414 2.113469) 115: 1458.91 36.071853 ( -1.124392 -0.717696 5.855980) 116: 1462.12 37.265791 ( -0.945416 4.290000 4.238853) 117: 1463.33 31.332805 ( 0.265005 2.759602 4.862836) 118: 1468.62 12.995247 ( 0.269310 0.789822 -3.506979) 119: 3027.50 21.732934 ( 4.267403 -0.390065 -1.835771) 120: 3030.15 10.753033 ( 3.060626 0.308505 1.135970) 121: 3031.18 17.985422 ( 2.681042 -2.448616 2.191282) 122: 3032.12 24.153522 ( 0.204306 4.131716 2.653433) 123: 3032.89 23.364569 ( -4.036043 -1.183387 2.382126) 124: 3036.17 16.728827 ( -0.925883 -3.832544 1.087740) 125: 3043.56 4.714684 ( -0.336688 1.246607 1.745651) 126: 3045.42 17.665399 ( 3.651606 -1.905724 0.836292) 127: 3048.13 15.110583 ( -1.648652 0.456255 -3.490610) 128: 3062.41 17.574055 ( 2.888382 -2.233220 -2.060105) 129: 3064.20 16.241247 ( 1.817329 3.119529 1.790838) 130: 3066.46 15.664633 ( 3.225067 -2.005658 1.113961) 131: 3068.26 4.879362 ( 0.985168 1.817569 -0.777978) 132: 3095.00 7.381723 ( 1.223731 2.389066 0.420203) 133: 3102.85 8.187521 ( -0.550675 -2.804687 0.134206) 134: 3109.15 0.353712 ( -0.352089 -0.302123 -0.372112) 135: 3110.79 7.701128 ( 2.706300 -0.436461 -0.431940) 136: 3117.22 2.322488 ( -1.000718 0.063426 1.147619) 137: 3123.28 17.453839 ( -2.245354 -2.758017 -2.192161) 138: 3130.90 3.730964 ( 1.831072 0.604134 0.114723) 139: 3137.24 2.113016 ( 0.396963 -1.383507 0.203335) 140: 3138.36 5.620856 ( 0.633734 -1.294808 1.882209) 141: 3138.96 0.700189 ( -0.155643 -0.753342 -0.329303) 142: 3139.90 4.351838 ( 0.755559 -1.878727 0.501352) 143: 3140.70 11.951790 ( 0.586845 0.691217 -3.336109) 144: 3148.65 5.462621 ( -0.418052 0.685704 2.194918) 145: 3172.45 5.200552 ( -0.120129 -2.228826 -0.467392) 146: 3182.40 4.983761 ( -1.283642 1.822352 0.122705) 147: 3185.52 3.110585 ( 1.745706 -0.110112 -0.225767) 148: 3189.67 3.522395 ( -1.690815 -0.811549 -0.070193) 149: 3837.02 340.142831 ( -5.625027 4.557712 16.962581) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 143 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 315.27 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (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. 36.77 E(vib) ... 0.54 freq. 96.90 E(vib) ... 0.46 freq. 115.13 E(vib) ... 0.44 freq. 125.94 E(vib) ... 0.43 freq. 139.84 E(vib) ... 0.41 freq. 148.55 E(vib) ... 0.41 freq. 154.62 E(vib) ... 0.40 freq. 163.66 E(vib) ... 0.39 freq. 187.32 E(vib) ... 0.36 freq. 196.10 E(vib) ... 0.36 freq. 204.09 E(vib) ... 0.35 freq. 215.19 E(vib) ... 0.34 freq. 229.76 E(vib) ... 0.32 freq. 232.04 E(vib) ... 0.32 freq. 238.28 E(vib) ... 0.32 freq. 243.15 E(vib) ... 0.31 freq. 254.28 E(vib) ... 0.30 freq. 260.21 E(vib) ... 0.30 freq. 268.45 E(vib) ... 0.29 freq. 300.47 E(vib) ... 0.26 freq. 329.07 E(vib) ... 0.24 freq. 342.27 E(vib) ... 0.23 freq. 369.25 E(vib) ... 0.21 freq. 375.43 E(vib) ... 0.21 freq. 390.72 E(vib) ... 0.20 freq. 410.45 E(vib) ... 0.19 freq. 417.75 E(vib) ... 0.18 freq. 426.46 E(vib) ... 0.18 freq. 442.12 E(vib) ... 0.17 freq. 460.75 E(vib) ... 0.16 freq. 471.33 E(vib) ... 0.15 freq. 476.90 E(vib) ... 0.15 freq. 488.10 E(vib) ... 0.15 freq. 493.34 E(vib) ... 0.14 freq. 524.63 E(vib) ... 0.13 freq. 573.20 E(vib) ... 0.11 freq. 582.33 E(vib) ... 0.11 freq. 598.01 E(vib) ... 0.10 freq. 702.72 E(vib) ... 0.07 freq. 730.93 E(vib) ... 0.06 freq. 750.01 E(vib) ... 0.06 freq. 796.45 E(vib) ... 0.05 freq. 802.07 E(vib) ... 0.05 freq. 873.06 E(vib) ... 0.04 freq. 878.51 E(vib) ... 0.04 freq. 916.68 E(vib) ... 0.03 freq. 923.64 E(vib) ... 0.03 freq. 930.31 E(vib) ... 0.03 freq. 951.61 E(vib) ... 0.03 freq. 972.73 E(vib) ... 0.03 freq. 977.69 E(vib) ... 0.03 freq. 993.65 E(vib) ... 0.02 freq. 1009.01 E(vib) ... 0.02 freq. 1015.77 E(vib) ... 0.02 freq. 1023.41 E(vib) ... 0.02 freq. 1038.94 E(vib) ... 0.02 freq. 1050.52 E(vib) ... 0.02 freq. 1064.79 E(vib) ... 0.02 freq. 1070.87 E(vib) ... 0.02 freq. 1084.48 E(vib) ... 0.02 freq. 1096.90 E(vib) ... 0.02 freq. 1104.63 E(vib) ... 0.02 freq. 1120.94 E(vib) ... 0.01 freq. 1136.23 E(vib) ... 0.01 freq. 1142.10 E(vib) ... 0.01 freq. 1149.52 E(vib) ... 0.01 freq. 1159.25 E(vib) ... 0.01 freq. 1164.47 E(vib) ... 0.01 freq. 1171.35 E(vib) ... 0.01 freq. 1207.92 E(vib) ... 0.01 freq. 1212.79 E(vib) ... 0.01 freq. 1224.90 E(vib) ... 0.01 freq. 1232.61 E(vib) ... 0.01 freq. 1260.29 E(vib) ... 0.01 freq. 1269.74 E(vib) ... 0.01 freq. 1276.45 E(vib) ... 0.01 freq. 1279.59 E(vib) ... 0.01 freq. 1292.16 E(vib) ... 0.01 freq. 1308.68 E(vib) ... 0.01 freq. 1314.96 E(vib) ... 0.01 freq. 1316.12 E(vib) ... 0.01 freq. 1335.84 E(vib) ... 0.01 freq. 1355.03 E(vib) ... 0.01 freq. 1363.83 E(vib) ... 0.01 freq. 1366.38 E(vib) ... 0.01 freq. 1372.81 E(vib) ... 0.01 freq. 1400.08 E(vib) ... 0.00 freq. 1404.28 E(vib) ... 0.00 freq. 1412.26 E(vib) ... 0.00 freq. 1414.23 E(vib) ... 0.00 freq. 1416.26 E(vib) ... 0.00 freq. 1420.37 E(vib) ... 0.00 freq. 1422.23 E(vib) ... 0.00 freq. 1423.56 E(vib) ... 0.00 freq. 1427.84 E(vib) ... 0.00 freq. 1429.60 E(vib) ... 0.00 freq. 1432.32 E(vib) ... 0.00 freq. 1434.89 E(vib) ... 0.00 freq. 1439.22 E(vib) ... 0.00 freq. 1440.38 E(vib) ... 0.00 freq. 1444.12 E(vib) ... 0.00 freq. 1444.62 E(vib) ... 0.00 freq. 1449.69 E(vib) ... 0.00 freq. 1450.25 E(vib) ... 0.00 freq. 1451.77 E(vib) ... 0.00 freq. 1453.11 E(vib) ... 0.00 freq. 1455.31 E(vib) ... 0.00 freq. 1456.36 E(vib) ... 0.00 freq. 1458.91 E(vib) ... 0.00 freq. 1462.12 E(vib) ... 0.00 freq. 1463.33 E(vib) ... 0.00 freq. 1468.62 E(vib) ... 0.00 freq. 3027.50 E(vib) ... 0.00 freq. 3030.15 E(vib) ... 0.00 freq. 3031.18 E(vib) ... 0.00 freq. 3032.12 E(vib) ... 0.00 freq. 3032.89 E(vib) ... 0.00 freq. 3036.17 E(vib) ... 0.00 freq. 3043.56 E(vib) ... 0.00 freq. 3045.42 E(vib) ... 0.00 freq. 3048.13 E(vib) ... 0.00 freq. 3062.41 E(vib) ... 0.00 freq. 3064.20 E(vib) ... 0.00 freq. 3066.46 E(vib) ... 0.00 freq. 3068.26 E(vib) ... 0.00 freq. 3095.00 E(vib) ... 0.00 freq. 3102.85 E(vib) ... 0.00 freq. 3109.15 E(vib) ... 0.00 freq. 3110.79 E(vib) ... 0.00 freq. 3117.22 E(vib) ... 0.00 freq. 3123.28 E(vib) ... 0.00 freq. 3130.90 E(vib) ... 0.00 freq. 3137.24 E(vib) ... 0.00 freq. 3138.36 E(vib) ... 0.00 freq. 3138.96 E(vib) ... 0.00 freq. 3139.90 E(vib) ... 0.00 freq. 3140.70 E(vib) ... 0.00 freq. 3148.65 E(vib) ... 0.00 freq. 3172.45 E(vib) ... 0.00 freq. 3182.40 E(vib) ... 0.00 freq. 3185.52 E(vib) ... 0.00 freq. 3189.67 E(vib) ... 0.00 freq. 3837.02 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 ... -2069.60440919 Eh Zero point energy ... 0.45321961 Eh 284.40 kcal/mol Thermal vibrational correction ... 0.01817355 Eh 11.40 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 -2069.13018349 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02100609 Eh 13.18 kcal/mol Non-thermal (ZPE) correction 0.45321961 Eh 284.40 kcal/mol ----------------------------------------------------------------------- Total correction 0.47422570 Eh 297.58 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2069.13018349 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2069.12923928 Eh 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: 0.014617 0.013600 0.009805 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- 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 mutliplied by the temperature to get units of energy Electronic entropy ... 0.00169175 Eh 1.06 kcal/mol Vibrational entropy ... 0.03080720 Eh 19.33 kcal/mol Rotational entropy ... 0.01571792 Eh 9.86 kcal/mol Translational entropy ... 0.02049748 Eh 12.86 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06871434 Eh 43.12 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2069.12923928 Eh Total entropy correction ... -0.06871434 Eh -43.12 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2069.19795362 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.40645557 Eh 255.05 kcal/mol Timings for individual modules: Sum of individual times ... 2359.241 sec (= 39.321 min) GTO integral calculation ... 8.543 sec (= 0.142 min) 0.4 % SCF iterations ... 28.550 sec (= 0.476 min) 1.2 % Analytical frequency calculation... 2322.148 sec (= 38.702 min) 98.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 39 minutes 30 seconds 383 msec