***************** * 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 = 024_Freq_OH+.inp | 1> #Calculationg Frequencies for [FeIV(O)(BP1)]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 3300 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> %MOInp "024_Opt_OH+.gbw" | 12> | 13> * xyz 3 3 | 14> Fe 0.01468478802459 0.02281331980471 -0.00881114848525 newGTO "def2-TZVPP" end | 15> O 0.00280131962895 0.01238340074419 1.70070751963043 newGTO "def2-TZVP" end | 16> H 0.53883918279198 0.58397028596115 2.27139570707678 newGTO "def2-TZVP" end | 17> N 2.12309884171549 -0.00487421580344 -0.15814766559323 newGTO "def2-TZVP" end | 18> N -0.1603469661087 1.95799944201549 -0.28306662244904 newGTO "def2-TZVP" end | 19> N -1.94676173394423 -0.01063425816296 -0.10895932097807 newGTO "def2-TZVP" end | 20> N -0.11496174098524 -1.91519039748939 -0.2663601486906 newGTO "def2-TZVP" end | 21> N -0.04308185487487 0.02636020941588 -2.00863304857207 newGTO "def2-TZVP" end | 22> C 0.58778962318514 -1.25830808355903 -2.44239050817121 | 23> C 2.12569932558392 -1.24193231969162 -2.32758037442951 | 24> C 2.62027583465192 0.00982625391203 -3.0330354249301 | 25> C 2.1513281792194 1.25959331344921 -2.30424511939204 | 26> O 3.27839784133244 0.01545666058619 -4.03392216356429 | 27> C 2.75011012876782 -2.46369999062025 -3.01233601130987 | 28> C 2.61278482596495 -1.19615155554417 -0.88209690696094 | 29> C 2.74338384290425 2.47430757443115 -3.02808298941966 | 30> C 2.62339479092076 1.19769727438041 -0.85406386013856 | 31> O 3.9862232092131 2.67443472250784 -2.66443714408555 | 32> C 4.69132995638269 3.74418325483925 -3.29077912452328 | 33> H 4.17078957045558 4.69686785166404 -3.10559729656847 | 34> H 4.76365237170253 3.56080716305738 -4.37442819934295 | 35> H 5.68785641947126 3.75200507610175 -2.83218227867204 | 36> O 2.13129774049523 3.12019425199459 -3.83805670244356 | 37> O 2.10591679181725 -2.7775149241355 -4.1139423897053 | 38> C 2.61493619164509 -3.86166896952734 -4.88942749719086 | 39> H 3.59042841278161 -3.58332439021805 -5.31806974095344 | 40> H 1.87827564458388 -4.03202330764579 -5.68443047502649 | 41> H 2.72567007013825 -4.75817011845522 -4.26017030743306 | 42> O 3.72198625468593 -3.02096285707323 -2.57872241872454 | 43> C -1.47419091507381 0.04434067349059 -2.46806105365629 | 44> C 0.03091127030505 -2.31679033538534 -1.54356282017691 | 45> C 2.7284925795714 -0.03525812356836 1.19231293359584 | 46> C 0.0313441452971 2.3589856691519 -1.55622587706423 | 47> H 2.3704075204108 -0.91372287318045 1.7423499332386 | 48> H 2.48474530054974 0.88907936958503 1.73198155001697 | 49> H 3.82404664828756 -0.09227081527887 1.08350530580422 | 50> C -0.49086362708649 -2.76743478012259 0.68668781947268 | 51> C -0.72912820486747 -4.10071193936708 0.38889827789769 | 52> C -0.61181467714216 -4.53128468099319 -0.92676871987736 | 53> C -0.22573491374704 -3.62458059121778 -1.91154754881238 | 54> H -0.12309996553889 -3.92870515032036 -2.95451283262667 | 55> H -0.82227916544611 -5.56988350769312 -1.19325280037994 | 56> H -0.59169927585121 -2.36995891871264 1.69745014021131 | 57> C -0.26089598783254 3.65200174271793 -1.95033685149636 | 58> C -0.73742808553372 4.5500149861972 -0.99904922810105 | 59> C -0.90847213873319 4.12450616624423 0.31182160054273 | 60> C -0.62719550685492 2.80597240700309 0.63509063233338 | 61> H -0.78267008580836 2.42088745609514 1.64304565064177 | 62> H -0.98046459925896 5.57511255125942 -1.28897931661644 | 63> H -1.27456058476444 4.79556738461759 1.09104013133946 | 64> H -0.11050283796919 3.94621218801476 -2.98937214094372 | 65> C -2.44666760856906 -0.0119204427006 -1.34606337269129 | 66> H -1.63710109589529 -0.7973748143486 -3.15640389084959 | 67> H -1.64261023798636 0.95436875319538 -3.06112243309371 | 68> C -2.74233571795763 -0.04875924500421 0.96422799676997 | 69> C -4.11717795232139 -0.08606468326368 0.82233400658793 | 70> C -4.66347755068471 -0.08936521294389 -0.45766760243432 | 71> C -3.8174584732604 -0.05367893611385 -1.55700719836792 | 72> H -4.20599644922666 -0.05687021112541 -2.57762769253219 | 73> H -4.7420279055132 -0.11321093661046 1.71699246443307 | 74> H -5.74698135996648 -0.12131255507022 -0.60074179547232 | 75> H -2.25786264870138 -0.04594718671199 1.9404734670743 | 76> H -1.01792810540487 -4.78113877590605 1.19214156238256 | 77> H 3.71306252353033 -1.16585579881719 -0.88061935263097 | 78> H 2.32101769535085 -2.09923456007387 -0.33398882420468 | 79> H 0.3328500641218 -1.43810391757844 -3.4935895736352 | 80> H 2.31334759492107 2.09092428806554 -0.29810889017569 | 81> H 3.72249058690471 1.16600003804623 -0.83381458456468 | 82> C 0.6148899154415 1.30007832641829 -2.43644246933228 | 83> H 0.3835499701531 1.48705032506659 -3.49316794155948 | 84> * | 85> | 86> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.014685 0.022813 -0.008811 O 0.002801 0.012383 1.700708 H 0.538839 0.583970 2.271396 N 2.123099 -0.004874 -0.158148 N -0.160347 1.957999 -0.283067 N -1.946762 -0.010634 -0.108959 N -0.114962 -1.915190 -0.266360 N -0.043082 0.026360 -2.008633 C 0.587790 -1.258308 -2.442391 C 2.125699 -1.241932 -2.327580 C 2.620276 0.009826 -3.033035 C 2.151328 1.259593 -2.304245 O 3.278398 0.015457 -4.033922 C 2.750110 -2.463700 -3.012336 C 2.612785 -1.196152 -0.882097 C 2.743384 2.474308 -3.028083 C 2.623395 1.197697 -0.854064 O 3.986223 2.674435 -2.664437 C 4.691330 3.744183 -3.290779 H 4.170790 4.696868 -3.105597 H 4.763652 3.560807 -4.374428 H 5.687856 3.752005 -2.832182 O 2.131298 3.120194 -3.838057 O 2.105917 -2.777515 -4.113942 C 2.614936 -3.861669 -4.889427 H 3.590428 -3.583324 -5.318070 H 1.878276 -4.032023 -5.684430 H 2.725670 -4.758170 -4.260170 O 3.721986 -3.020963 -2.578722 C -1.474191 0.044341 -2.468061 C 0.030911 -2.316790 -1.543563 C 2.728493 -0.035258 1.192313 C 0.031344 2.358986 -1.556226 H 2.370408 -0.913723 1.742350 H 2.484745 0.889079 1.731982 H 3.824047 -0.092271 1.083505 C -0.490864 -2.767435 0.686688 C -0.729128 -4.100712 0.388898 C -0.611815 -4.531285 -0.926769 C -0.225735 -3.624581 -1.911548 H -0.123100 -3.928705 -2.954513 H -0.822279 -5.569884 -1.193253 H -0.591699 -2.369959 1.697450 C -0.260896 3.652002 -1.950337 C -0.737428 4.550015 -0.999049 C -0.908472 4.124506 0.311822 C -0.627196 2.805972 0.635091 H -0.782670 2.420887 1.643046 H -0.980465 5.575113 -1.288979 H -1.274561 4.795567 1.091040 H -0.110503 3.946212 -2.989372 C -2.446668 -0.011920 -1.346063 H -1.637101 -0.797375 -3.156404 H -1.642610 0.954369 -3.061122 C -2.742336 -0.048759 0.964228 C -4.117178 -0.086065 0.822334 C -4.663478 -0.089365 -0.457668 C -3.817458 -0.053679 -1.557007 H -4.205996 -0.056870 -2.577628 H -4.742028 -0.113211 1.716992 H -5.746981 -0.121313 -0.600742 H -2.257863 -0.045947 1.940473 H -1.017928 -4.781139 1.192142 H 3.713063 -1.165856 -0.880619 H 2.321018 -2.099235 -0.333989 H 0.332850 -1.438104 -3.493590 H 2.313348 2.090924 -0.298109 H 3.722491 1.166000 -0.833815 C 0.614890 1.300078 -2.436442 H 0.383550 1.487050 -3.493168 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.027750 0.043111 -0.016651 1 O 8.0000 0 15.999 0.005294 0.023401 3.213871 2 H 1.0000 0 1.008 1.018258 1.103544 4.292316 3 N 7.0000 0 14.007 4.012075 -0.009211 -0.298856 4 N 7.0000 0 14.007 -0.303012 3.700083 -0.534918 5 N 7.0000 0 14.007 -3.678847 -0.020096 -0.205903 6 N 7.0000 0 14.007 -0.217246 -3.619185 -0.503348 7 N 7.0000 0 14.007 -0.081413 0.049814 -3.795766 8 C 6.0000 0 12.011 1.110761 -2.377858 -4.615449 9 C 6.0000 0 12.011 4.016990 -2.346912 -4.398489 10 C 6.0000 0 12.011 4.951604 0.018569 -5.731606 11 C 6.0000 0 12.011 4.065421 2.380286 -4.354392 12 O 8.0000 0 15.999 6.195274 0.029209 -7.623008 13 C 6.0000 0 12.011 5.196955 -4.655718 -5.692490 14 C 6.0000 0 12.011 4.937448 -2.260399 -1.666922 15 C 6.0000 0 12.011 5.184244 4.675764 -5.722248 16 C 6.0000 0 12.011 4.957498 2.263320 -1.613947 17 O 8.0000 0 15.999 7.532870 5.053949 -5.035057 18 C 6.0000 0 12.011 8.865329 7.075481 -6.218671 19 H 1.0000 0 1.008 7.881650 8.875794 -5.868728 20 H 1.0000 0 1.008 9.001998 6.728950 -8.266471 21 H 1.0000 0 1.008 10.748491 7.090262 -5.352049 22 O 8.0000 0 15.999 4.027569 5.896313 -7.252876 23 O 8.0000 0 15.999 3.979606 -5.248743 -7.774224 24 C 6.0000 0 12.011 4.941513 -7.297497 -9.239679 25 H 1.0000 0 1.008 6.784926 -6.771502 -10.049695 26 H 1.0000 0 1.008 3.549427 -7.619420 -10.742017 27 H 1.0000 0 1.008 5.150770 -8.991638 -8.050555 28 O 8.0000 0 15.999 7.033535 -5.708792 -4.873079 29 C 6.0000 0 12.011 -2.785817 0.083792 -4.663959 30 C 6.0000 0 12.011 0.058414 -4.378099 -2.916911 31 C 6.0000 0 12.011 5.156104 -0.066628 2.253145 32 C 6.0000 0 12.011 0.059232 4.457837 -2.940841 33 H 1.0000 0 1.008 4.479421 -1.726686 3.292564 34 H 1.0000 0 1.008 4.695488 1.680117 3.272971 35 H 1.0000 0 1.008 7.226401 -0.174367 2.047528 36 C 6.0000 0 12.011 -0.927598 -5.229694 1.297652 37 C 6.0000 0 12.011 -1.377853 -7.749223 0.734911 38 C 6.0000 0 12.011 -1.156162 -8.562887 -1.751339 39 C 6.0000 0 12.011 -0.426577 -6.849465 -3.612301 40 H 1.0000 0 1.008 -0.232625 -7.424177 -5.583220 41 H 1.0000 0 1.008 -1.553882 -10.525554 -2.254921 42 H 1.0000 0 1.008 -1.118150 -4.478573 3.207716 43 C 6.0000 0 12.011 -0.493022 6.901283 -3.685603 44 C 6.0000 0 12.011 -1.393537 8.598282 -1.887929 45 C 6.0000 0 12.011 -1.716764 7.794187 0.589257 46 C 6.0000 0 12.011 -1.185228 5.302519 1.200147 47 H 1.0000 0 1.008 -1.479032 4.574814 3.104906 48 H 1.0000 0 1.008 -1.852810 10.535436 -2.435818 49 H 1.0000 0 1.008 -2.408570 9.062309 2.061767 50 H 1.0000 0 1.008 -0.208820 7.457260 -5.649095 51 C 6.0000 0 12.011 -4.623532 -0.022526 -2.543691 52 H 1.0000 0 1.008 -3.093673 -1.506820 -5.964739 53 H 1.0000 0 1.008 -3.104083 1.803496 -5.784683 54 C 6.0000 0 12.011 -5.182263 -0.092142 1.822127 55 C 6.0000 0 12.011 -7.780339 -0.162639 1.553986 56 C 6.0000 0 12.011 -8.812695 -0.168876 -0.864866 57 C 6.0000 0 12.011 -7.213951 -0.101438 -2.942317 58 H 1.0000 0 1.008 -7.948181 -0.107469 -4.871010 59 H 1.0000 0 1.008 -8.961134 -0.213938 3.244646 60 H 1.0000 0 1.008 -10.860221 -0.229248 -1.135237 61 H 1.0000 0 1.008 -4.266742 -0.086828 3.666963 62 H 1.0000 0 1.008 -1.923605 -9.035043 2.252821 63 H 1.0000 0 1.008 7.016671 -2.203148 -1.664129 64 H 1.0000 0 1.008 4.386088 -3.966978 -0.631147 65 H 1.0000 0 1.008 0.628995 -2.717623 -6.601928 66 H 1.0000 0 1.008 4.371593 3.951274 -0.563344 67 H 1.0000 0 1.008 7.034488 2.203421 -1.575681 68 C 6.0000 0 12.011 1.161974 2.456792 -4.604209 69 H 1.0000 0 1.008 0.724804 2.810118 -6.601131 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.709591786559 0.00000000 0.00000000 H 2 1 0 0.969398352272 125.53762344 0.00000000 N 1 2 3 2.113877436554 94.44464666 47.58003957 N 1 2 3 1.962344900254 98.34593467 311.57151045 N 1 2 3 1.964286347626 92.51824036 225.80809904 N 1 2 3 1.959336142227 97.17770135 140.67686407 N 1 2 3 2.000659190748 177.93223790 219.91712057 C 8 1 2 1.495498906239 106.03457287 250.31063820 C 9 8 1 1.542276170206 112.95077611 283.78577500 C 10 9 8 1.519596090476 107.38145505 308.92587457 C 11 10 9 1.520843488360 110.73824838 65.58874928 O 11 10 9 1.197885862981 124.79037035 246.28209641 C 10 9 8 1.533458631688 111.36678823 190.33426562 C 4 1 2 1.477510259669 112.07038987 119.73228900 C 12 11 10 1.532971593612 107.80618659 177.20517184 C 4 1 2 1.476744248550 111.13293972 241.01628226 O 16 12 11 1.310320139002 110.87353027 279.24533355 C 18 16 12 1.426128228382 117.49277555 177.77211254 H 19 18 16 1.101300387639 109.95861921 59.18634498 H 19 18 16 1.101432086037 109.85737619 298.10179047 H 19 18 16 1.097012871186 105.71663254 178.67338565 O 16 12 11 1.203277363207 123.14206237 97.80007020 O 14 10 9 1.314154283481 111.40606769 37.62335482 C 24 14 10 1.426838426547 117.52680030 177.24659989 H 25 24 14 1.101269699695 109.60291488 292.77164851 H 25 24 14 1.097141329492 105.79960011 173.49307972 H 25 24 14 1.100881879557 110.12010146 53.69887978 O 14 10 9 1.201293408844 122.53683486 216.30143594 C 8 1 2 1.503153528795 109.45254321 7.58206434 C 7 1 2 1.346776933866 114.35797764 187.69858717 C 4 1 2 1.480259635891 110.10482789 0.56882290 C 5 1 2 1.348506553250 114.36268921 169.78233058 H 32 4 1 1.096570073858 109.90769893 58.01511379 H 32 4 1 1.097749858952 109.90194079 295.79566425 H 32 4 1 1.102419277935 108.50868251 177.63610536 C 7 1 2 1.332637664680 123.86327694 16.33328179 C 37 7 1 1.386750375323 120.64711092 171.49440755 C 38 37 7 1.389292985174 119.13193103 357.99760357 C 31 7 1 1.382604562971 120.95442289 189.41412187 H 40 31 7 1.091238866282 120.03550972 178.70146257 H 39 38 37 1.092701509480 120.61488490 181.78733818 H 37 7 1 1.090777409690 117.11229208 351.01713817 C 33 5 1 1.382974447370 121.13297716 169.79403727 C 44 33 5 1.392285447754 118.72803969 1.17775675 C 45 44 33 1.388775054997 119.30525867 359.84758705 C 5 1 2 1.334173322270 124.18132329 339.81976925 H 47 5 1 1.090154155636 117.49601525 9.27118442 H 45 44 33 1.092680749866 119.99553085 180.35899909 H 46 45 44 1.091570166256 121.78636635 179.68669689 H 44 33 5 1.090308313444 119.65086914 180.90110139 C 6 1 2 1.334291562036 114.92337267 180.00034550 H 30 8 1 1.099472851415 108.86046833 234.26985861 H 30 8 1 1.099198787282 108.70441806 119.39808174 C 6 1 2 1.336458939749 123.63974358 359.07849189 C 55 6 1 1.382648462034 120.68283466 180.74377607 C 56 55 6 1.391710553157 118.99762478 0.28193234 C 52 6 1 1.387554922907 120.73812148 179.07650078 H 58 52 6 1.092079729742 119.58047114 180.17497048 H 56 55 6 1.091598891200 119.06139952 180.21236908 H 57 56 55 1.093376130209 120.62488542 179.82704159 H 55 6 1 1.089851953614 117.03958512 0.91633383 H 38 37 7 1.091597836432 119.12639171 178.87089060 H 15 4 1 1.100695701728 107.96589485 182.52195976 H 15 4 1 1.095951386677 109.33563706 298.29373737 H 9 8 1 1.096512743172 108.71318364 164.24192441 H 17 4 1 1.096845335656 109.18018164 59.51967659 H 17 4 1 1.099739203949 107.84460911 175.74705983 C 33 5 1 1.495523880001 113.61599171 347.87840210 H 69 33 5 1.097791156012 111.32951202 156.68274850 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.230660277397 0.00000000 0.00000000 H 2 1 0 1.831897400468 125.53762344 0.00000000 N 1 2 3 3.994649435762 94.44464666 47.58003957 N 1 2 3 3.708294441776 98.34593467 311.57151045 N 1 2 3 3.711963245613 92.51824036 225.80809904 N 1 2 3 3.702608713103 97.17770135 140.67686407 N 1 2 3 3.780697957826 177.93223790 219.91712057 C 8 1 2 2.826083366371 106.03457287 250.31063820 C 9 8 1 2.914479584562 112.95077611 283.78577500 C 10 9 8 2.871620445176 107.38145505 308.92587457 C 11 10 9 2.873977685557 110.73824838 65.58874928 O 11 10 9 2.263676220730 124.79037035 246.28209641 C 10 9 8 2.897816851588 111.36678823 190.33426562 C 4 1 2 2.792089750833 112.07038987 119.73228900 C 12 11 10 2.896896483007 107.80618659 177.20517184 C 4 1 2 2.790642199602 111.13293972 241.01628226 O 16 12 11 2.476146210475 110.87353027 279.24533355 C 18 16 12 2.694991783496 117.49277555 177.77211254 H 19 18 16 2.081156123818 109.95861921 59.18634498 H 19 18 16 2.081404997724 109.85737619 298.10179047 H 19 18 16 2.073053891929 105.71663254 178.67338565 O 16 12 11 2.273864679608 123.14206237 97.80007020 O 14 10 9 2.483391693498 111.40606769 37.62335482 C 24 14 10 2.696333863530 117.52680030 177.24659989 H 25 24 14 2.081098132009 109.60291488 292.77164851 H 25 24 14 2.073296642946 105.79960011 173.49307972 H 25 24 14 2.080365258159 110.12010146 53.69887978 O 14 10 9 2.270115549200 122.53683486 216.30143594 C 8 1 2 2.840548506659 109.45254321 7.58206434 C 7 1 2 2.545039568488 114.35797764 187.69858717 C 4 1 2 2.797285318932 110.10482789 0.56882290 C 5 1 2 2.548308075440 114.36268921 169.78233058 H 32 4 1 2.072217126246 109.90769893 58.01511379 H 32 4 1 2.074446596970 109.90194079 295.79566425 H 32 4 1 2.083270520052 108.50868251 177.63610536 C 7 1 2 2.518320221994 123.86327694 16.33328179 C 37 7 1 2.620578425474 120.64711092 171.49440755 C 38 37 7 2.625383261756 119.13193103 357.99760357 C 31 7 1 2.612743975525 120.95442289 189.41412187 H 40 31 7 2.062142603964 120.03550972 178.70146257 H 39 38 37 2.064906599040 120.61488490 181.78733818 H 37 7 1 2.061270577382 117.11229208 351.01713817 C 33 5 1 2.613442955741 121.13297716 169.79403727 C 44 33 5 2.631038196500 118.72803969 1.17775675 C 45 44 33 2.624404515566 119.30525867 359.84758705 C 5 1 2 2.521222194274 124.18132329 339.81976925 H 47 5 1 2.060092797907 117.49601525 9.27118442 H 45 44 33 2.064867369054 119.99553085 180.35899909 H 46 45 44 2.062768670182 121.78636635 179.68669689 H 44 33 5 2.060384113946 119.65086914 180.90110139 C 6 1 2 2.521445635050 114.92337267 180.00034550 H 30 8 1 2.077702580856 108.86046833 234.26985861 H 30 8 1 2.077184674701 108.70441806 119.39808174 C 6 1 2 2.525541385357 123.63974358 359.07849189 C 55 6 1 2.612826932731 120.68283466 180.74377607 C 56 55 6 2.629951803154 118.99762478 0.28193234 C 52 6 1 2.622098800069 120.73812148 179.07650078 H 58 52 6 2.063731605618 119.58047114 180.17497048 H 56 55 6 2.062822952460 119.06139952 180.21236908 H 57 56 55 2.066181447461 120.62488542 179.82704159 H 55 6 1 2.059521718849 117.03958512 0.91633383 H 38 37 7 2.062820959237 119.12639171 178.87089060 H 15 4 1 2.080013433050 107.96589485 182.52195976 H 15 4 1 2.071047976911 109.33563706 298.29373737 H 9 8 1 2.072108786950 108.71318364 164.24192441 H 17 4 1 2.072737295659 109.18018164 59.51967659 H 17 4 1 2.078205914200 107.84460911 175.74705983 C 33 5 1 2.826130559941 113.61599171 347.87840210 H 69 33 5 2.074524637104 111.32951202 156.68274850 --------------------- BASIS SET INFORMATION --------------------- There are 7 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 O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 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 7N basis set group => 4 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 12O basis set group => 6 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 17O basis set group => 6 Atom 18C basis set group => 5 Atom 19H basis set group => 7 Atom 20H basis set group => 7 Atom 21H basis set group => 7 Atom 22O basis set group => 6 Atom 23O basis set group => 6 Atom 24C basis set group => 5 Atom 25H basis set group => 7 Atom 26H basis set group => 7 Atom 27H basis set group => 7 Atom 28O basis set group => 6 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31C basis set group => 5 Atom 32C basis set group => 5 Atom 33H basis set group => 7 Atom 34H basis set group => 7 Atom 35H basis set group => 7 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40H basis set group => 7 Atom 41H basis set group => 7 Atom 42H basis set group => 7 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47H basis set group => 7 Atom 48H basis set group => 7 Atom 49H basis set group => 7 Atom 50H basis set group => 7 Atom 51C basis set group => 5 Atom 52H basis set group => 7 Atom 53H basis set group => 7 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58H basis set group => 7 Atom 59H basis set group => 7 Atom 60H basis set group => 7 Atom 61H basis set group => 7 Atom 62H basis set group => 7 Atom 63H basis set group => 7 Atom 64H basis set group => 7 Atom 65H basis set group => 7 Atom 66H basis set group => 7 Atom 67H basis set group => 7 Atom 68C basis set group => 5 Atom 69H basis set group => 7 ------------------------------- 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 7N basis set group => 4 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 12O basis set group => 2 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 17O basis set group => 2 Atom 18C basis set group => 5 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22O basis set group => 2 Atom 23O basis set group => 2 Atom 24C basis set group => 5 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28O basis set group => 2 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31C basis set group => 5 Atom 32C basis set group => 5 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51C basis set group => 5 Atom 52H basis set group => 3 Atom 53H basis set group => 3 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58H basis set group => 3 Atom 59H basis set group => 3 Atom 60H basis set group => 3 Atom 61H basis set group => 3 Atom 62H basis set group => 3 Atom 63H basis set group => 3 Atom 64H basis set group => 3 Atom 65H basis set group => 3 Atom 66H basis set group => 3 Atom 67H basis set group => 3 Atom 68C basis set group => 5 Atom 69H 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 ... 677 # of primitive gaussian functions ... 1303 # of contracted shells ... 344 # of contracted basis functions ... 776 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1211 # of primitive gaussian functions ... 3317 # of contracted shells ... 758 # of contracted aux-basis functions ... 2330 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.00 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 ( 0.009 sec) 44406 of 59340 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.009 sec) Shell pair data done in ( 0.027 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.791 sec ( 0.030 min) One electron matrix time ... 0.631 sec ( 0.011 min) = 35.2% Schwartz matrix evaluation time ... 0.622 sec ( 0.010 min) = 34.7% Two index repulsion integral time ... 0.186 sec ( 0.003 min) = 10.4% Cholesky decomposition of V ... 0.296 sec ( 0.005 min) = 16.5% 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 .... 2330 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 024_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 3 Number of Electrons NEL .... 304 Basis Dimension Dim .... 776 Nuclear Repulsion ENuc .... 6167.4144051259 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 ... 1.173e-04 Time for diagonalization ... 0.137 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.098 sec Total time needed ... 0.238 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 024_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 ( 0.6 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) ... 91906 ( 0.0 sec) # of grid points (after weights+screening) ... 78453 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 78453 Total number of batches ... 1265 Average number of points per batch ... 62 Average number of grid points per atom ... 1121 Average number of shells per batch ... 206.41 (60.00%) Average number of basis functions per batch ... 472.01 (60.83%) Average number of large shells per batch ... 138.09 (66.90%) Average number of large basis fcns per batch ... 317.44 (67.25%) Maximum spatial batch extension ... 8.82, 16.12, 19.10 au Average spatial batch extension ... 0.11, 0.12, 0.13 au Time for grid setup = 0.422 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) ... 33216 ( 0.1 sec) # of grid points (after weights+screening) ... 28881 ( 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 ... 28881 Total number of batches ... 488 Average number of points per batch ... 59 Average number of grid points per atom ... 413 Average number of shells per batch ... 213.31 (62.01%) Average number of basis functions per batch ... 492.06 (63.41%) Average number of large shells per batch ... 145.56 (68.24%) Average number of large basis fcns per batch ... 336.88 (68.46%) Maximum spatial batch extension ... 6.64, 7.03, 15.87 au Average spatial batch extension ... 0.15, 0.14, 0.16 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) 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) ... 41988 ( 0.0 sec) # of grid points (after weights+screening) ... 36399 ( 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 ... 36399 Total number of batches ... 598 Average number of points per batch ... 60 Average number of grid points per atom ... 520 Average number of shells per batch ... 208.05 (60.48%) Average number of basis functions per batch ... 476.10 (61.35%) Average number of large shells per batch ... 141.67 (68.09%) Average number of large basis fcns per batch ... 326.13 (68.50%) Maximum spatial batch extension ... 7.08, 7.13, 17.30 au Average spatial batch extension ... 0.13, 0.13, 0.15 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) 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) ... 79634 ( 0.0 sec) # of grid points (after weights+screening) ... 68213 ( 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 ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 68213 Total number of batches ... 1099 Average number of points per batch ... 62 Average number of grid points per atom ... 974 Average number of shells per batch ... 207.17 (60.22%) Average number of basis functions per batch ... 473.60 (61.03%) Average number of large shells per batch ... 138.77 (66.98%) Average number of large basis fcns per batch ... 318.69 (67.29%) Maximum spatial batch extension ... 8.29, 15.42, 18.22 au Average spatial batch extension ... 0.12, 0.13, 0.13 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 = 1.732 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! ( 0.3s) GEPOL surface points ... 2060 GEPOL Volume ... 3995.3779 GEPOL Surface-area ... 1658.8424 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.6s -------------- 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 -3068.75731628 -3068.7573162785 0.000012 0.000012 0.000002 0.000000 *** Restarting incremental Fock matrix formation *** 1 -3068.75731628 -0.0000000003 0.000011 0.000026 0.000020 0.000000 2 -3068.75731621 0.0000000654 0.000003 0.000026 0.000011 0.000000 3 -3068.75731610 0.0000001116 0.000006 0.000027 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 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) ... 353728 ( 0.0 sec) # of grid points (after weights+screening) ... 293271 ( 0.6 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.0 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 293271 Total number of batches ... 4620 Average number of points per batch ... 63 Average number of grid points per atom ... 4190 Average number of shells per batch ... 193.46 (56.24%) Average number of basis functions per batch ... 436.97 (56.31%) Average number of large shells per batch ... 127.17 (65.74%) Average number of large basis fcns per batch ... 288.75 (66.08%) Maximum spatial batch extension ... 11.30, 13.16, 12.55 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 2.4 sec Final integration ... done ( 2.4 sec) Change in XC energy ... 0.000917542 Integrated number of electrons ... 304.000114150 Previous integrated no of electrons ... 304.005493322 Old exchange energy = -33.828298296 Eh New exchange energy = -33.827954514 Eh Exchange energy change after final integration = 0.000343782 Eh Total energy after final integration = -3068.756054875 Eh Final COS-X integration done in = 24.459 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3068.75605487 Eh -83505.09757 eV Components: Nuclear Repulsion : 6167.41440513 Eh 167823.87796 eV Electronic Energy : -9236.17046000 Eh -251328.97553 eV One Electron Energy: -16388.68569315 Eh -445958.80982 eV Two Electron Energy: 7152.51523315 Eh 194629.83428 eV CPCM Dielectric : -0.48535026 Eh -13.20705 eV Virial components: Potential Energy : -6123.07131980 Eh -166617.24127 eV Kinetic Energy : 3054.31526493 Eh 83112.14370 eV Virial Ratio : 2.00472800 DFT components: N(Alpha) : 153.000054676921 electrons N(Beta) : 151.000059472794 electrons N(Total) : 304.000114149715 electrons E(X) : -253.874534265404 Eh E(C) : -12.714996730230 Eh E(XC) : -266.589530995634 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.02704416 Charge-correction : 0.00699507 Eh 0.19035 eV Free-energy (cav+disp) : 0.00711224 Eh 0.19353 eV Corrected G(solv) : -3068.74194756 Eh -83504.71369 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.7049e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8866e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8128e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.0614e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.1636e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (024_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (024_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (024_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 : 2.052487 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.052487 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.535892 -6953.4851 1 1.0000 -30.026210 -817.0547 2 1.0000 -25.946494 -706.0400 3 1.0000 -25.922613 -705.3902 4 1.0000 -25.921911 -705.3710 5 1.0000 -19.039191 -518.0827 6 1.0000 -19.036977 -518.0225 7 1.0000 -19.031921 -517.8849 8 1.0000 -19.012493 -517.3562 9 1.0000 -18.980893 -516.4963 10 1.0000 -18.980813 -516.4942 11 1.0000 -14.317943 -389.6110 12 1.0000 -14.299407 -389.1066 13 1.0000 -14.280289 -388.5864 14 1.0000 -14.279563 -388.5667 15 1.0000 -14.274715 -388.4347 16 1.0000 -10.219067 -278.0750 17 1.0000 -10.218894 -278.0702 18 1.0000 -10.206561 -277.7346 19 1.0000 -10.176773 -276.9241 20 1.0000 -10.175103 -276.8786 21 1.0000 -10.167549 -276.6731 22 1.0000 -10.165714 -276.6231 23 1.0000 -10.161429 -276.5065 24 1.0000 -10.149987 -276.1952 25 1.0000 -10.149462 -276.1809 26 1.0000 -10.148658 -276.1590 27 1.0000 -10.147111 -276.1169 28 1.0000 -10.146730 -276.1066 29 1.0000 -10.139727 -275.9160 30 1.0000 -10.139346 -275.9056 31 1.0000 -10.138470 -275.8818 32 1.0000 -10.114942 -275.2416 33 1.0000 -10.113309 -275.1971 34 1.0000 -10.113160 -275.1931 35 1.0000 -10.111551 -275.1493 36 1.0000 -10.110178 -275.1119 37 1.0000 -10.107723 -275.0451 38 1.0000 -10.106728 -275.0180 39 1.0000 -10.106440 -275.0102 40 1.0000 -10.105648 -274.9887 41 1.0000 -10.105498 -274.9846 42 1.0000 -10.103575 -274.9323 43 1.0000 -10.099252 -274.8146 44 1.0000 -3.571720 -97.1914 45 1.0000 -2.394624 -65.1610 46 1.0000 -2.345889 -63.8349 47 1.0000 -2.343522 -63.7705 48 1.0000 -1.117315 -30.4037 49 1.0000 -1.115685 -30.3593 50 1.0000 -1.078748 -29.3542 51 1.0000 -1.048680 -28.5360 52 1.0000 -1.029409 -28.0117 53 1.0000 -1.024978 -27.8911 54 1.0000 -1.024279 -27.8720 55 1.0000 -1.015708 -27.6388 56 1.0000 -1.008187 -27.4342 57 1.0000 -1.002758 -27.2864 58 1.0000 -0.995037 -27.0763 59 1.0000 -0.878411 -23.9028 60 1.0000 -0.873158 -23.7598 61 1.0000 -0.835762 -22.7422 62 1.0000 -0.833714 -22.6865 63 1.0000 -0.827479 -22.5169 64 1.0000 -0.821296 -22.3486 65 1.0000 -0.814084 -22.1524 66 1.0000 -0.810096 -22.0438 67 1.0000 -0.756114 -20.5749 68 1.0000 -0.748978 -20.3807 69 1.0000 -0.745747 -20.2928 70 1.0000 -0.739590 -20.1253 71 1.0000 -0.718867 -19.5614 72 1.0000 -0.697964 -18.9926 73 1.0000 -0.693598 -18.8738 74 1.0000 -0.684881 -18.6366 75 1.0000 -0.674984 -18.3673 76 1.0000 -0.673433 -18.3251 77 1.0000 -0.659484 -17.9455 78 1.0000 -0.650489 -17.7007 79 1.0000 -0.645234 -17.5577 80 1.0000 -0.639863 -17.4116 81 1.0000 -0.607210 -16.5230 82 1.0000 -0.598981 -16.2991 83 1.0000 -0.581186 -15.8149 84 1.0000 -0.580556 -15.7977 85 1.0000 -0.573014 -15.5925 86 1.0000 -0.568206 -15.4617 87 1.0000 -0.565911 -15.3992 88 1.0000 -0.559869 -15.2348 89 1.0000 -0.557669 -15.1749 90 1.0000 -0.548796 -14.9335 91 1.0000 -0.546376 -14.8676 92 1.0000 -0.539976 -14.6935 93 1.0000 -0.530220 -14.4280 94 1.0000 -0.528049 -14.3689 95 1.0000 -0.522306 -14.2127 96 1.0000 -0.516922 -14.0662 97 1.0000 -0.510561 -13.8931 98 1.0000 -0.505169 -13.7464 99 1.0000 -0.500077 -13.6078 100 1.0000 -0.499138 -13.5822 101 1.0000 -0.494237 -13.4489 102 1.0000 -0.490727 -13.3533 103 1.0000 -0.490326 -13.3425 104 1.0000 -0.487608 -13.2685 105 1.0000 -0.486660 -13.2427 106 1.0000 -0.484175 -13.1751 107 1.0000 -0.482402 -13.1268 108 1.0000 -0.480819 -13.0837 109 1.0000 -0.478131 -13.0106 110 1.0000 -0.473685 -12.8896 111 1.0000 -0.473080 -12.8732 112 1.0000 -0.467141 -12.7116 113 1.0000 -0.461820 -12.5667 114 1.0000 -0.456537 -12.4230 115 1.0000 -0.455539 -12.3959 116 1.0000 -0.453772 -12.3478 117 1.0000 -0.449420 -12.2293 118 1.0000 -0.446388 -12.1468 119 1.0000 -0.436148 -11.8682 120 1.0000 -0.431813 -11.7502 121 1.0000 -0.426908 -11.6168 122 1.0000 -0.422995 -11.5103 123 1.0000 -0.418420 -11.3858 124 1.0000 -0.415418 -11.3041 125 1.0000 -0.411573 -11.1995 126 1.0000 -0.408615 -11.1190 127 1.0000 -0.406057 -11.0494 128 1.0000 -0.403047 -10.9675 129 1.0000 -0.401462 -10.9243 130 1.0000 -0.400079 -10.8867 131 1.0000 -0.398360 -10.8399 132 1.0000 -0.396010 -10.7760 133 1.0000 -0.391203 -10.6452 134 1.0000 -0.388208 -10.5637 135 1.0000 -0.379645 -10.3307 136 1.0000 -0.370830 -10.0908 137 1.0000 -0.367422 -9.9981 138 1.0000 -0.365738 -9.9522 139 1.0000 -0.362640 -9.8679 140 1.0000 -0.353882 -9.6296 141 1.0000 -0.344287 -9.3685 142 1.0000 -0.337770 -9.1912 143 1.0000 -0.336826 -9.1655 144 1.0000 -0.332961 -9.0603 145 1.0000 -0.327506 -8.9119 146 1.0000 -0.326768 -8.8918 147 1.0000 -0.319895 -8.7048 148 1.0000 -0.318209 -8.6589 149 1.0000 -0.309319 -8.4170 150 1.0000 -0.307780 -8.3751 151 1.0000 -0.303120 -8.2483 152 1.0000 -0.292700 -7.9648 153 0.0000 -0.194003 -5.2791 154 0.0000 -0.188881 -5.1397 155 0.0000 -0.125777 -3.4226 156 0.0000 -0.116752 -3.1770 157 0.0000 -0.105829 -2.8797 158 0.0000 -0.101397 -2.7592 159 0.0000 -0.094618 -2.5747 160 0.0000 -0.086953 -2.3661 161 0.0000 -0.076906 -2.0927 162 0.0000 -0.062654 -1.7049 163 0.0000 -0.042335 -1.1520 164 0.0000 -0.003799 -0.1034 165 0.0000 0.005299 0.1442 166 0.0000 0.027480 0.7478 167 0.0000 0.031305 0.8518 168 0.0000 0.036626 0.9967 169 0.0000 0.038630 1.0512 170 0.0000 0.039378 1.0715 171 0.0000 0.044317 1.2059 172 0.0000 0.049040 1.3344 173 0.0000 0.051499 1.4014 174 0.0000 0.052337 1.4242 175 0.0000 0.054740 1.4895 176 0.0000 0.060064 1.6344 177 0.0000 0.062781 1.7084 178 0.0000 0.066368 1.8060 179 0.0000 0.067806 1.8451 180 0.0000 0.071636 1.9493 181 0.0000 0.075673 2.0592 182 0.0000 0.079060 2.1513 183 0.0000 0.082958 2.2574 184 0.0000 0.085308 2.3214 185 0.0000 0.088469 2.4074 186 0.0000 0.091219 2.4822 187 0.0000 0.094865 2.5814 188 0.0000 0.096967 2.6386 189 0.0000 0.101239 2.7548 190 0.0000 0.104174 2.8347 191 0.0000 0.108455 2.9512 192 0.0000 0.110353 3.0029 193 0.0000 0.111798 3.0422 194 0.0000 0.114591 3.1182 195 0.0000 0.117144 3.1876 196 0.0000 0.119025 3.2388 197 0.0000 0.120989 3.2923 198 0.0000 0.124894 3.3985 199 0.0000 0.127018 3.4563 200 0.0000 0.129289 3.5181 201 0.0000 0.132840 3.6148 202 0.0000 0.135815 3.6957 203 0.0000 0.139857 3.8057 204 0.0000 0.140242 3.8162 205 0.0000 0.147870 4.0237 206 0.0000 0.150887 4.1058 207 0.0000 0.153111 4.1664 208 0.0000 0.159789 4.3481 209 0.0000 0.166432 4.5288 210 0.0000 0.173043 4.7087 211 0.0000 0.182042 4.9536 212 0.0000 0.188086 5.1181 213 0.0000 0.189213 5.1487 214 0.0000 0.194870 5.3027 215 0.0000 0.199690 5.4338 216 0.0000 0.202403 5.5077 217 0.0000 0.207324 5.6416 218 0.0000 0.210803 5.7362 219 0.0000 0.217785 5.9262 220 0.0000 0.218425 5.9436 221 0.0000 0.227320 6.1857 222 0.0000 0.229885 6.2555 223 0.0000 0.233325 6.3491 224 0.0000 0.237342 6.4584 225 0.0000 0.240198 6.5361 226 0.0000 0.242920 6.6102 227 0.0000 0.247424 6.7327 228 0.0000 0.251311 6.8385 229 0.0000 0.254084 6.9140 230 0.0000 0.256229 6.9723 231 0.0000 0.260956 7.1010 232 0.0000 0.267030 7.2663 233 0.0000 0.272363 7.4114 234 0.0000 0.281467 7.6591 235 0.0000 0.292770 7.9667 236 0.0000 0.296449 8.0668 237 0.0000 0.308734 8.4011 238 0.0000 0.315774 8.5927 239 0.0000 0.318935 8.6787 240 0.0000 0.322560 8.7773 241 0.0000 0.329958 8.9786 242 0.0000 0.333655 9.0792 243 0.0000 0.335117 9.1190 244 0.0000 0.340957 9.2779 245 0.0000 0.342100 9.3090 246 0.0000 0.348670 9.4878 247 0.0000 0.356231 9.6935 248 0.0000 0.358696 9.7606 249 0.0000 0.369804 10.0629 250 0.0000 0.376897 10.2559 251 0.0000 0.382900 10.4192 252 0.0000 0.387448 10.5430 253 0.0000 0.389473 10.5981 254 0.0000 0.393439 10.7060 255 0.0000 0.398274 10.8376 256 0.0000 0.401346 10.9212 257 0.0000 0.406222 11.0539 258 0.0000 0.409605 11.1459 259 0.0000 0.412561 11.2263 260 0.0000 0.414893 11.2898 261 0.0000 0.416394 11.3307 262 0.0000 0.420796 11.4504 263 0.0000 0.421974 11.4825 264 0.0000 0.422798 11.5049 265 0.0000 0.426016 11.5925 266 0.0000 0.426748 11.6124 267 0.0000 0.431824 11.7505 268 0.0000 0.432530 11.7697 269 0.0000 0.434425 11.8213 270 0.0000 0.437391 11.9020 271 0.0000 0.443021 12.0552 272 0.0000 0.446645 12.1538 273 0.0000 0.448599 12.2070 274 0.0000 0.452118 12.3027 275 0.0000 0.458331 12.4718 276 0.0000 0.462570 12.5872 277 0.0000 0.465157 12.6576 278 0.0000 0.475204 12.9310 279 0.0000 0.476662 12.9706 280 0.0000 0.482887 13.1400 281 0.0000 0.483605 13.1596 282 0.0000 0.491210 13.3665 283 0.0000 0.494446 13.4546 284 0.0000 0.499926 13.6037 285 0.0000 0.503953 13.7133 286 0.0000 0.507504 13.8099 287 0.0000 0.511154 13.9092 288 0.0000 0.513409 13.9706 289 0.0000 0.518628 14.1126 290 0.0000 0.523181 14.2365 291 0.0000 0.528604 14.3840 292 0.0000 0.530563 14.4374 293 0.0000 0.538989 14.6666 294 0.0000 0.545798 14.8519 295 0.0000 0.553340 15.0571 296 0.0000 0.556729 15.1494 297 0.0000 0.560585 15.2543 298 0.0000 0.567061 15.4305 299 0.0000 0.570586 15.5264 300 0.0000 0.571837 15.5605 301 0.0000 0.572438 15.5768 302 0.0000 0.577533 15.7155 303 0.0000 0.579257 15.7624 304 0.0000 0.582235 15.8434 305 0.0000 0.588680 16.0188 306 0.0000 0.589225 16.0336 307 0.0000 0.595677 16.2092 308 0.0000 0.600404 16.3378 309 0.0000 0.602913 16.4061 310 0.0000 0.604063 16.4374 311 0.0000 0.607600 16.5336 312 0.0000 0.612459 16.6659 313 0.0000 0.616269 16.7695 314 0.0000 0.616312 16.7707 315 0.0000 0.619635 16.8611 316 0.0000 0.621481 16.9114 317 0.0000 0.623881 16.9767 318 0.0000 0.624500 16.9935 319 0.0000 0.627494 17.0750 320 0.0000 0.631333 17.1794 321 0.0000 0.633545 17.2396 322 0.0000 0.634932 17.2774 323 0.0000 0.636373 17.3166 324 0.0000 0.641603 17.4589 325 0.0000 0.643029 17.4977 326 0.0000 0.645425 17.5629 327 0.0000 0.646592 17.5947 328 0.0000 0.648057 17.6345 329 0.0000 0.650088 17.6898 330 0.0000 0.650764 17.7082 331 0.0000 0.653368 17.7790 332 0.0000 0.659257 17.9393 333 0.0000 0.660648 17.9772 334 0.0000 0.663104 18.0440 335 0.0000 0.665776 18.1167 336 0.0000 0.666467 18.1355 337 0.0000 0.670225 18.2378 338 0.0000 0.673139 18.3170 339 0.0000 0.675819 18.3900 340 0.0000 0.678321 18.4581 341 0.0000 0.683219 18.5913 342 0.0000 0.687000 18.6942 343 0.0000 0.688614 18.7381 344 0.0000 0.694844 18.9077 345 0.0000 0.697182 18.9713 346 0.0000 0.703659 19.1475 347 0.0000 0.704908 19.1815 348 0.0000 0.709654 19.3107 349 0.0000 0.714888 19.4531 350 0.0000 0.717783 19.5319 351 0.0000 0.718938 19.5633 352 0.0000 0.721221 19.6254 353 0.0000 0.724243 19.7076 354 0.0000 0.727910 19.8074 355 0.0000 0.736700 20.0466 356 0.0000 0.741614 20.1804 357 0.0000 0.742545 20.2057 358 0.0000 0.752247 20.4697 359 0.0000 0.759845 20.6764 360 0.0000 0.763675 20.7807 361 0.0000 0.773366 21.0444 362 0.0000 0.776753 21.1365 363 0.0000 0.782584 21.2952 364 0.0000 0.787616 21.4321 365 0.0000 0.791829 21.5468 366 0.0000 0.802058 21.8251 367 0.0000 0.811025 22.0691 368 0.0000 0.815290 22.1852 369 0.0000 0.822848 22.3908 370 0.0000 0.826758 22.4972 371 0.0000 0.830609 22.6020 372 0.0000 0.842569 22.9275 373 0.0000 0.847235 23.0544 374 0.0000 0.850828 23.1522 375 0.0000 0.860329 23.4107 376 0.0000 0.871281 23.7088 377 0.0000 0.873332 23.7646 378 0.0000 0.876104 23.8400 379 0.0000 0.884792 24.0764 380 0.0000 0.890298 24.2262 381 0.0000 0.896623 24.3984 382 0.0000 0.901276 24.5250 383 0.0000 0.916922 24.9507 384 0.0000 0.919592 25.0234 385 0.0000 0.926553 25.2128 386 0.0000 0.937776 25.5182 387 0.0000 0.947310 25.7776 388 0.0000 0.950699 25.8698 389 0.0000 0.959945 26.1214 390 0.0000 0.963708 26.2238 391 0.0000 0.973861 26.5001 392 0.0000 0.981116 26.6975 393 0.0000 0.992071 26.9956 394 0.0000 0.994295 27.0561 395 0.0000 1.008549 27.4440 396 0.0000 1.012670 27.5562 397 0.0000 1.019509 27.7422 398 0.0000 1.027940 27.9717 399 0.0000 1.043850 28.4046 400 0.0000 1.047156 28.4946 401 0.0000 1.057068 28.7643 402 0.0000 1.059996 28.8440 403 0.0000 1.069403 29.0999 404 0.0000 1.074130 29.2286 405 0.0000 1.078345 29.3432 406 0.0000 1.083033 29.4708 407 0.0000 1.093901 29.7666 408 0.0000 1.099105 29.9082 409 0.0000 1.103619 30.0310 410 0.0000 1.110151 30.2087 411 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229.7505 760 0.0000 8.457246 230.1334 761 0.0000 8.510340 231.5781 762 0.0000 8.663029 235.7330 763 0.0000 9.093080 247.4353 764 0.0000 9.199705 250.3367 765 0.0000 9.215462 250.7655 766 0.0000 9.256246 251.8753 767 0.0000 9.459595 257.4087 768 0.0000 9.509464 258.7657 769 0.0000 9.692577 263.7484 770 0.0000 31.935046 868.9968 771 0.0000 32.049697 872.1166 772 0.0000 32.103412 873.5782 773 0.0000 32.144110 874.6857 774 0.0000 32.349134 880.2647 775 0.0000 43.863981 1193.5996 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: -0.260396 1.887476 1 O : -0.432353 0.332829 2 H : 0.397643 0.006079 3 N : -0.827881 -0.052443 4 N : -0.179976 -0.036078 5 N : -0.141676 -0.043592 6 N : -0.228871 -0.030453 7 N : -0.766173 -0.052709 8 C : 0.276877 0.003192 9 C : -0.469329 0.000014 10 C : 0.282549 0.000148 11 C : -0.471837 0.000411 12 O : -0.134598 0.001366 13 C : 0.348603 0.000300 14 C : 0.259784 0.001115 15 C : 0.348751 0.000333 16 C : 0.280462 0.000240 17 O : -0.272313 -0.000262 18 C : -0.134979 0.000017 19 H : 0.155843 -0.000008 20 H : 0.159085 -0.000006 21 H : 0.164050 -0.000007 22 O : -0.228143 -0.000644 23 O : -0.286090 -0.000155 24 C : -0.135953 -0.000002 25 H : 0.159221 0.000003 26 H : 0.167676 -0.000001 27 H : 0.156296 -0.000002 28 O : -0.217011 -0.000313 29 C : 0.279312 0.004468 30 C : 0.268327 0.000986 31 C : 0.069836 0.005546 32 C : 0.240673 -0.000270 33 H : 0.192607 -0.000254 34 H : 0.185053 -0.000168 35 H : 0.176067 -0.005034 36 C : 0.093141 0.001128 37 C : -0.021781 -0.000102 38 C : 0.011944 0.004232 39 C : -0.120938 -0.003254 40 H : 0.138601 -0.000681 41 H : 0.153823 -0.000344 42 H : 0.187695 -0.000866 43 C : -0.098440 -0.002244 44 C : 0.011257 0.003593 45 C : -0.024422 -0.002249 46 C : 0.088484 0.002935 47 H : 0.179019 -0.001055 48 H : 0.151736 -0.000312 49 H : 0.155067 0.000194 50 H : 0.134060 -0.000714 51 C : 0.176755 -0.002138 52 H : 0.206048 -0.000627 53 H : 0.209206 -0.000844 54 C : 0.044840 0.002401 55 C : -0.026586 -0.002469 56 C : -0.011370 0.000224 57 C : -0.110535 -0.002410 58 H : 0.134946 -0.000807 59 H : 0.146921 0.000345 60 H : 0.152405 -0.000307 61 H : 0.174656 -0.001708 62 H : 0.155524 0.000447 63 H : 0.166374 -0.004954 64 H : 0.186988 -0.000404 65 H : 0.168750 -0.002532 66 H : 0.193284 -0.000372 67 H : 0.171567 -0.004885 68 C : 0.278812 0.001946 69 H : 0.161036 -0.003295 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.742768 s : 6.742768 pz : 4.174731 p : 12.748448 px : 4.290143 py : 4.283573 dz2 : 1.044624 d : 6.752347 dxz : 1.328841 dyz : 1.358601 dx2y2 : 1.117001 dxy : 1.903281 f0 : 0.005209 f : 0.016688 f+1 : 0.002978 f-1 : 0.002997 f+2 : 0.000612 f-2 : 0.000117 f+3 : 0.002361 f-3 : 0.002416 g0 : 0.000057 g : 0.000145 g+1 : 0.000025 g-1 : 0.000025 g+2 : 0.000004 g-2 : 0.000009 g+3 : 0.000003 g-3 : 0.000004 g+4 : 0.000011 g-4 : 0.000007 1 O s : 3.786116 s : 3.786116 pz : 1.424294 p : 4.625465 px : 1.602730 py : 1.598441 dz2 : 0.003551 d : 0.019227 dxz : 0.005012 dyz : 0.005350 dx2y2 : 0.001358 dxy : 0.003958 f0 : 0.000379 f : 0.001545 f+1 : 0.000300 f-1 : 0.000302 f+2 : 0.000046 f-2 : 0.000358 f+3 : 0.000091 f-3 : 0.000068 2 H s : 0.554918 s : 0.554918 pz : 0.016627 p : 0.047439 px : 0.015332 py : 0.015480 3 N s : 3.484942 s : 3.484942 pz : 1.389958 p : 4.243777 px : 1.518897 py : 1.334922 dz2 : 0.020796 d : 0.096023 dxz : 0.017181 dyz : 0.021810 dx2y2 : 0.018143 dxy : 0.018094 f0 : 0.000363 f : 0.003138 f+1 : 0.000232 f-1 : 0.000834 f+2 : 0.000498 f-2 : 0.000298 f+3 : 0.000274 f-3 : 0.000639 4 N s : 3.418839 s : 3.418839 pz : 1.118035 p : 3.686966 px : 1.326682 py : 1.242248 dz2 : 0.017468 d : 0.069333 dxz : 0.016384 dyz : 0.015160 dx2y2 : 0.009544 dxy : 0.010776 f0 : 0.000965 f : 0.004839 f+1 : 0.000910 f-1 : 0.000876 f+2 : 0.000680 f-2 : 0.000554 f+3 : 0.000386 f-3 : 0.000467 5 N s : 3.420372 s : 3.420372 pz : 1.061282 p : 3.645361 px : 1.239537 py : 1.344542 dz2 : 0.018409 d : 0.070966 dxz : 0.014494 dyz : 0.019402 dx2y2 : 0.007574 dxy : 0.011087 f0 : 0.001127 f : 0.004977 f+1 : 0.000916 f-1 : 0.001034 f+2 : 0.000557 f-2 : 0.000588 f+3 : 0.000394 f-3 : 0.000361 6 N s : 3.442308 s : 3.442308 pz : 1.114033 p : 3.711778 px : 1.335330 py : 1.262416 dz2 : 0.017956 d : 0.069905 dxz : 0.016991 dyz : 0.015076 dx2y2 : 0.008996 dxy : 0.010885 f0 : 0.000997 f : 0.004880 f+1 : 0.000943 f-1 : 0.000914 f+2 : 0.000640 f-2 : 0.000550 f+3 : 0.000386 f-3 : 0.000451 7 N s : 3.551099 s : 3.551099 pz : 1.494935 p : 4.121188 px : 1.351660 py : 1.274593 dz2 : 0.012772 d : 0.090685 dxz : 0.015924 dyz : 0.019824 dx2y2 : 0.023877 dxy : 0.018288 f0 : 0.000393 f : 0.003200 f+1 : 0.000385 f-1 : 0.000600 f+2 : 0.000367 f-2 : 0.000297 f+3 : 0.000313 f-3 : 0.000846 8 C s : 2.953412 s : 2.953412 pz : 0.987251 p : 2.715720 px : 0.928546 py : 0.799923 dz2 : 0.012328 d : 0.053992 dxz : 0.007260 dyz : 0.010676 dx2y2 : 0.011626 dxy : 0.012102 9 C s : 3.224610 s : 3.224610 pz : 1.099016 p : 3.200516 px : 1.024855 py : 1.076645 dz2 : 0.008964 d : 0.044204 dxz : 0.009040 dyz : 0.009150 dx2y2 : 0.009823 dxy : 0.007226 10 C s : 3.055615 s : 3.055615 pz : 0.862617 p : 2.564787 px : 0.792250 py : 0.909920 dz2 : 0.021590 d : 0.097049 dxz : 0.014476 dyz : 0.033038 dx2y2 : 0.011293 dxy : 0.016652 11 C s : 3.223596 s : 3.223596 pz : 1.101573 p : 3.204190 px : 1.033536 py : 1.069081 dz2 : 0.008864 d : 0.044051 dxz : 0.008910 dyz : 0.009584 dx2y2 : 0.009972 dxy : 0.006720 12 O s : 3.753632 s : 3.753632 pz : 1.313119 p : 4.361599 px : 1.293117 py : 1.755363 dz2 : 0.006583 d : 0.019367 dxz : 0.006229 dyz : 0.003146 dx2y2 : 0.002042 dxy : 0.001368 13 C s : 2.970584 s : 2.970584 pz : 0.796063 p : 2.541735 px : 0.850040 py : 0.895633 dz2 : 0.032879 d : 0.139078 dxz : 0.035351 dyz : 0.020612 dx2y2 : 0.024542 dxy : 0.025694 14 C s : 2.841340 s : 2.841340 pz : 0.908823 p : 2.850200 px : 1.009879 py : 0.931499 dz2 : 0.009806 d : 0.048675 dxz : 0.005781 dyz : 0.013325 dx2y2 : 0.013067 dxy : 0.006696 15 C s : 2.973714 s : 2.973714 pz : 0.845239 p : 2.538078 px : 0.793032 py : 0.899808 dz2 : 0.025333 d : 0.139457 dxz : 0.030956 dyz : 0.018595 dx2y2 : 0.037783 dxy : 0.026790 16 C s : 2.836374 s : 2.836374 pz : 0.898351 p : 2.834450 px : 1.006370 py : 0.929728 dz2 : 0.009727 d : 0.048714 dxz : 0.005724 dyz : 0.013287 dx2y2 : 0.013089 dxy : 0.006887 17 O s : 3.748244 s : 3.748244 pz : 1.651866 p : 4.506272 px : 1.309873 py : 1.544533 dz2 : 0.002486 d : 0.017797 dxz : 0.004176 dyz : 0.002768 dx2y2 : 0.005257 dxy : 0.003110 18 C s : 3.162673 s : 3.162673 pz : 1.037682 p : 2.919854 px : 1.011010 py : 0.871162 dz2 : 0.012215 d : 0.052452 dxz : 0.007616 dyz : 0.008624 dx2y2 : 0.011367 dxy : 0.012630 19 H s : 0.844157 s : 0.844157 20 H s : 0.840915 s : 0.840915 21 H s : 0.835950 s : 0.835950 22 O s : 3.750689 s : 3.750689 pz : 1.376912 p : 4.458881 px : 1.591221 py : 1.490748 dz2 : 0.004727 d : 0.018573 dxz : 0.003992 dyz : 0.004167 dx2y2 : 0.002319 dxy : 0.003369 23 O s : 3.751371 s : 3.751371 pz : 1.361072 p : 4.517111 px : 1.631142 py : 1.524897 dz2 : 0.004111 d : 0.017608 dxz : 0.004958 dyz : 0.002893 dx2y2 : 0.002523 dxy : 0.003123 24 C s : 3.162642 s : 3.162642 pz : 0.987106 p : 2.921015 px : 1.069614 py : 0.864294 dz2 : 0.005337 d : 0.052296 dxz : 0.011515 dyz : 0.015417 dx2y2 : 0.012381 dxy : 0.007646 25 H s : 0.840779 s : 0.840779 26 H s : 0.832324 s : 0.832324 27 H s : 0.843704 s : 0.843704 28 O s : 3.745311 s : 3.745311 pz : 1.591593 p : 4.452861 px : 1.347688 py : 1.513579 dz2 : 0.002405 d : 0.018840 dxz : 0.004124 dyz : 0.002175 dx2y2 : 0.005221 dxy : 0.004916 29 C s : 2.746808 s : 2.746808 pz : 1.094522 p : 2.928509 px : 0.720632 py : 1.113355 dz2 : 0.005123 d : 0.045370 dxz : 0.011594 dyz : 0.010323 dx2y2 : 0.013166 dxy : 0.005165 30 C s : 2.891361 s : 2.891361 pz : 1.029629 p : 2.780961 px : 0.930658 py : 0.820674 dz2 : 0.017799 d : 0.059352 dxz : 0.008760 dyz : 0.018558 dx2y2 : 0.006353 dxy : 0.007881 31 C s : 2.946290 s : 2.946290 pz : 0.835460 p : 2.942157 px : 1.012650 py : 1.094047 dz2 : 0.010642 d : 0.041717 dxz : 0.008570 dyz : 0.009798 dx2y2 : 0.010119 dxy : 0.002587 32 C s : 2.900720 s : 2.900720 pz : 1.033163 p : 2.799607 px : 0.925849 py : 0.840595 dz2 : 0.017682 d : 0.059000 dxz : 0.008852 dyz : 0.018171 dx2y2 : 0.006410 dxy : 0.007885 33 H s : 0.807393 s : 0.807393 34 H s : 0.814947 s : 0.814947 35 H s : 0.823933 s : 0.823933 36 C s : 3.261813 s : 3.261813 pz : 0.847759 p : 2.590798 px : 0.879314 py : 0.863726 dz2 : 0.012752 d : 0.054247 dxz : 0.005283 dyz : 0.020751 dx2y2 : 0.006983 dxy : 0.008478 37 C s : 3.219348 s : 3.219348 pz : 0.906718 p : 2.767582 px : 0.928035 py : 0.932829 dz2 : 0.008644 d : 0.034851 dxz : 0.004515 dyz : 0.012249 dx2y2 : 0.004985 dxy : 0.004457 38 C s : 3.229591 s : 3.229591 pz : 0.949795 p : 2.721963 px : 0.868507 py : 0.903660 dz2 : 0.010058 d : 0.036502 dxz : 0.005872 dyz : 0.010951 dx2y2 : 0.005899 dxy : 0.003723 39 C s : 3.348104 s : 3.348104 pz : 0.821875 p : 2.738010 px : 0.937088 py : 0.979047 dz2 : 0.010951 d : 0.034824 dxz : 0.003550 dyz : 0.009357 dx2y2 : 0.005663 dxy : 0.005303 40 H s : 0.861399 s : 0.861399 41 H s : 0.846177 s : 0.846177 42 H s : 0.812305 s : 0.812305 43 C s : 3.342577 s : 3.342577 pz : 0.818458 p : 2.720912 px : 0.923063 py : 0.979391 dz2 : 0.010656 d : 0.034951 dxz : 0.003969 dyz : 0.009192 dx2y2 : 0.005761 dxy : 0.005374 44 C s : 3.228571 s : 3.228571 pz : 0.945223 p : 2.723627 px : 0.874664 py : 0.903739 dz2 : 0.009875 d : 0.036545 dxz : 0.005962 dyz : 0.010795 dx2y2 : 0.005884 dxy : 0.004028 45 C s : 3.217747 s : 3.217747 pz : 0.909311 p : 2.771765 px : 0.929275 py : 0.933179 dz2 : 0.008376 d : 0.034910 dxz : 0.004987 dyz : 0.011877 dx2y2 : 0.004933 dxy : 0.004736 46 C s : 3.256702 s : 3.256702 pz : 0.838428 p : 2.600657 px : 0.887775 py : 0.874453 dz2 : 0.012440 d : 0.054156 dxz : 0.005705 dyz : 0.019687 dx2y2 : 0.007356 dxy : 0.008968 47 H s : 0.820981 s : 0.820981 48 H s : 0.848264 s : 0.848264 49 H s : 0.844933 s : 0.844933 50 H s : 0.865940 s : 0.865940 51 C s : 2.943760 s : 2.943760 pz : 1.017182 p : 2.818226 px : 0.866176 py : 0.934868 dz2 : 0.016272 d : 0.061259 dxz : 0.021675 dyz : 0.009663 dx2y2 : 0.005733 dxy : 0.007916 52 H s : 0.793952 s : 0.793952 53 H s : 0.790794 s : 0.790794 54 C s : 3.294119 s : 3.294119 pz : 0.848067 p : 2.607021 px : 0.859378 py : 0.899576 dz2 : 0.013056 d : 0.054020 dxz : 0.022825 dyz : 0.004674 dx2y2 : 0.005841 dxy : 0.007624 55 C s : 3.219076 s : 3.219076 pz : 0.893411 p : 2.772502 px : 0.936538 py : 0.942553 dz2 : 0.009508 d : 0.035008 dxz : 0.012407 dyz : 0.003536 dx2y2 : 0.005233 dxy : 0.004324 56 C s : 3.234985 s : 3.234985 pz : 0.963100 p : 2.739599 px : 0.901510 py : 0.874989 dz2 : 0.010647 d : 0.036786 dxz : 0.010760 dyz : 0.005998 dx2y2 : 0.006441 dxy : 0.002940 57 C s : 3.334076 s : 3.334076 pz : 0.818817 p : 2.741894 px : 0.972916 py : 0.950161 dz2 : 0.011164 d : 0.034564 dxz : 0.009866 dyz : 0.003133 dx2y2 : 0.005615 dxy : 0.004788 58 H s : 0.865054 s : 0.865054 59 H s : 0.853079 s : 0.853079 60 H s : 0.847595 s : 0.847595 61 H s : 0.825344 s : 0.825344 62 H s : 0.844476 s : 0.844476 63 H s : 0.833626 s : 0.833626 64 H s : 0.813012 s : 0.813012 65 H s : 0.831250 s : 0.831250 66 H s : 0.806716 s : 0.806716 67 H s : 0.828433 s : 0.828433 68 C s : 2.954393 s : 2.954393 pz : 0.982277 p : 2.712980 px : 0.934060 py : 0.796642 dz2 : 0.012434 d : 0.053815 dxz : 0.007087 dyz : 0.010530 dx2y2 : 0.011420 dxy : 0.012344 69 H s : 0.838964 s : 0.838964 SPIN 0 Fes : 0.047077 s : 0.047077 pz : 0.007212 p : 0.008720 px : 0.001981 py : -0.000473 dz2 : 0.125794 d : 1.830987 dxz : 0.753573 dyz : 0.716482 dx2y2 : 0.155049 dxy : 0.080089 f0 : 0.000039 f : 0.000692 f+1 : 0.000235 f-1 : 0.000286 f+2 : -0.000004 f-2 : 0.000009 f+3 : 0.000051 f-3 : 0.000077 g0 : -0.000005 g : -0.000000 g+1 : 0.000001 g-1 : 0.000002 g+2 : -0.000009 g-2 : 0.000007 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.009311 s : 0.009311 pz : 0.001110 p : 0.322275 px : 0.166816 py : 0.154349 dz2 : 0.000030 d : 0.001234 dxz : 0.000569 dyz : 0.000571 dx2y2 : 0.000116 dxy : -0.000052 f0 : 0.000018 f : 0.000008 f+1 : 0.000007 f-1 : 0.000012 f+2 : 0.000007 f-2 : -0.000012 f+3 : -0.000013 f-3 : -0.000010 2 H s : 0.004033 s : 0.004033 pz : 0.000261 p : 0.002046 px : 0.000896 py : 0.000889 3 N s : -0.007240 s : -0.007240 pz : -0.001120 p : -0.045888 px : -0.043613 py : -0.001156 dz2 : 0.000066 d : 0.000650 dxz : 0.000510 dyz : 0.000035 dx2y2 : 0.000229 dxy : -0.000190 f0 : 0.000008 f : 0.000035 f+1 : 0.000004 f-1 : 0.000001 f+2 : 0.000015 f-2 : -0.000002 f+3 : 0.000004 f-3 : 0.000005 4 N s : -0.004020 s : -0.004020 pz : -0.004215 p : -0.032746 px : -0.001356 py : -0.027175 dz2 : 0.000152 d : 0.000641 dxz : 0.000056 dyz : 0.000532 dx2y2 : 0.000214 dxy : -0.000313 f0 : 0.000025 f : 0.000048 f+1 : 0.000002 f-1 : 0.000013 f+2 : 0.000007 f-2 : 0.000004 f+3 : -0.000007 f-3 : 0.000003 5 N s : -0.006029 s : -0.006029 pz : -0.003472 p : -0.038330 px : -0.034657 py : -0.000201 dz2 : 0.000210 d : 0.000724 dxz : 0.000628 dyz : -0.000024 dx2y2 : 0.000238 dxy : -0.000328 f0 : 0.000027 f : 0.000042 f+1 : 0.000006 f-1 : 0.000004 f+2 : 0.000009 f-2 : 0.000003 f+3 : 0.000001 f-3 : -0.000009 6 N s : -0.005231 s : -0.005231 pz : -0.004513 p : -0.026187 px : 0.000192 py : -0.021866 dz2 : 0.000197 d : 0.000907 dxz : -0.000003 dyz : 0.000644 dx2y2 : 0.000296 dxy : -0.000227 f0 : 0.000025 f : 0.000058 f+1 : 0.000004 f-1 : 0.000018 f+2 : 0.000009 f-2 : 0.000002 f+3 : -0.000005 f-3 : 0.000004 7 N s : -0.005320 s : -0.005320 pz : -0.048249 p : -0.049543 px : 0.000058 py : -0.001353 dz2 : 0.000303 d : 0.002011 dxz : 0.001011 dyz : 0.000606 dx2y2 : 0.000043 dxy : 0.000047 f0 : 0.000015 f : 0.000143 f+1 : 0.000065 f-1 : 0.000058 f+2 : -0.000002 f-2 : 0.000001 f+3 : 0.000006 f-3 : 0.000000 8 C s : 0.000115 s : 0.000115 pz : -0.000327 p : 0.003303 px : 0.000075 py : 0.003555 dz2 : -0.000086 d : -0.000225 dxz : 0.000004 dyz : -0.000146 dx2y2 : 0.000017 dxy : -0.000014 9 C s : 0.000025 s : 0.000025 pz : -0.000229 p : -0.000038 px : -0.000070 py : 0.000261 dz2 : -0.000008 d : 0.000028 dxz : 0.000007 dyz : 0.000008 dx2y2 : 0.000000 dxy : 0.000020 10 C s : -0.000064 s : -0.000064 pz : -0.000108 p : 0.000190 px : -0.000079 py : 0.000378 dz2 : -0.000005 d : 0.000022 dxz : -0.000003 dyz : 0.000031 dx2y2 : -0.000004 dxy : 0.000002 11 C s : 0.000267 s : 0.000267 pz : -0.000043 p : 0.000116 px : -0.000055 py : 0.000214 dz2 : -0.000008 d : 0.000028 dxz : 0.000009 dyz : 0.000008 dx2y2 : -0.000000 dxy : 0.000019 12 O s : 0.000033 s : 0.000033 pz : -0.000068 p : 0.001336 px : 0.000004 py : 0.001400 dz2 : -0.000000 d : -0.000003 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000001 13 C s : 0.000098 s : 0.000098 pz : 0.000039 p : 0.000208 px : 0.000075 py : 0.000095 dz2 : -0.000005 d : -0.000005 dxz : 0.000004 dyz : 0.000001 dx2y2 : -0.000002 dxy : -0.000003 14 C s : 0.000851 s : 0.000851 pz : 0.000209 p : 0.000569 px : -0.000558 py : 0.000919 dz2 : -0.000031 d : -0.000305 dxz : -0.000008 dyz : -0.000016 dx2y2 : -0.000217 dxy : -0.000034 15 C s : 0.000082 s : 0.000082 pz : 0.000078 p : 0.000261 px : 0.000079 py : 0.000104 dz2 : -0.000002 d : -0.000010 dxz : 0.000000 dyz : -0.000003 dx2y2 : -0.000005 dxy : 0.000000 16 C s : 0.000625 s : 0.000625 pz : 0.000110 p : -0.000074 px : -0.000782 py : 0.000599 dz2 : -0.000026 d : -0.000311 dxz : -0.000003 dyz : -0.000017 dx2y2 : -0.000228 dxy : -0.000037 17 O s : -0.000019 s : -0.000019 pz : -0.000095 p : -0.000243 px : -0.000100 py : -0.000048 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 C s : 0.000003 s : 0.000003 pz : 0.000001 p : 0.000015 px : 0.000012 py : 0.000003 dz2 : -0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000001 19 H s : -0.000008 s : -0.000008 20 H s : -0.000006 s : -0.000006 21 H s : -0.000007 s : -0.000007 22 O s : -0.000026 s : -0.000026 pz : -0.000059 p : -0.000619 px : -0.000458 py : -0.000102 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 23 O s : -0.000016 s : -0.000016 pz : -0.000024 p : -0.000140 px : -0.000101 py : -0.000015 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 24 C s : -0.000001 s : -0.000001 pz : 0.000005 p : -0.000000 px : -0.000007 py : 0.000001 dz2 : -0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 25 H s : 0.000003 s : 0.000003 26 H s : -0.000001 s : -0.000001 27 H s : -0.000002 s : -0.000002 28 O s : -0.000018 s : -0.000018 pz : -0.000072 p : -0.000294 px : -0.000037 py : -0.000186 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 29 C s : 0.000082 s : 0.000082 pz : -0.000021 p : 0.004621 px : 0.004318 py : 0.000323 dz2 : -0.000029 d : -0.000234 dxz : -0.000131 dyz : -0.000003 dx2y2 : -0.000065 dxy : -0.000006 30 C s : -0.000015 s : -0.000015 pz : -0.002063 p : 0.001180 px : 0.002447 py : 0.000796 dz2 : -0.000091 d : -0.000178 dxz : 0.000002 dyz : -0.000046 dx2y2 : -0.000027 dxy : -0.000015 31 C s : 0.000220 s : 0.000220 pz : 0.004980 p : 0.005619 px : 0.000360 py : 0.000280 dz2 : -0.000099 d : -0.000293 dxz : -0.000036 dyz : 0.000000 dx2y2 : -0.000151 dxy : -0.000007 32 C s : -0.000361 s : -0.000361 pz : -0.001889 p : 0.000312 px : 0.001479 py : 0.000722 dz2 : -0.000099 d : -0.000221 dxz : -0.000014 dyz : -0.000075 dx2y2 : -0.000026 dxy : -0.000007 33 H s : -0.000254 s : -0.000254 34 H s : -0.000168 s : -0.000168 35 H s : -0.005034 s : -0.005034 36 C s : -0.000340 s : -0.000340 pz : 0.001330 p : 0.001627 px : 0.000275 py : 0.000022 dz2 : -0.000150 d : -0.000158 dxz : 0.000015 dyz : -0.000011 dx2y2 : -0.000009 dxy : -0.000003 37 C s : 0.000004 s : 0.000004 pz : -0.000165 p : -0.000158 px : 0.001423 py : -0.001416 dz2 : -0.000002 d : 0.000052 dxz : 0.000004 dyz : 0.000049 dx2y2 : -0.000006 dxy : 0.000007 38 C s : 0.000495 s : 0.000495 pz : 0.000483 p : 0.003758 px : 0.002752 py : 0.000523 dz2 : -0.000013 d : -0.000021 dxz : 0.000005 dyz : -0.000003 dx2y2 : -0.000006 dxy : -0.000004 39 C s : -0.000311 s : -0.000311 pz : -0.000410 p : -0.002928 px : -0.001087 py : -0.001431 dz2 : -0.000025 d : -0.000014 dxz : 0.000004 dyz : -0.000013 dx2y2 : -0.000000 dxy : 0.000020 40 H s : -0.000681 s : -0.000681 41 H s : -0.000344 s : -0.000344 42 H s : -0.000866 s : -0.000866 43 C s : -0.000085 s : -0.000085 pz : -0.000361 p : -0.002131 px : -0.000311 py : -0.001458 dz2 : -0.000026 d : -0.000028 dxz : 0.000003 dyz : -0.000011 dx2y2 : -0.000005 dxy : 0.000010 44 C s : 0.000408 s : 0.000408 pz : 0.000700 p : 0.003211 px : 0.002041 py : 0.000470 dz2 : -0.000011 d : -0.000026 dxz : -0.000004 dyz : -0.000004 dx2y2 : -0.000005 dxy : -0.000003 45 C s : -0.000243 s : -0.000243 pz : -0.000252 p : -0.002053 px : 0.000066 py : -0.001867 dz2 : 0.000001 d : 0.000047 dxz : 0.000000 dyz : 0.000034 dx2y2 : -0.000006 dxy : 0.000018 46 C s : -0.000084 s : -0.000084 pz : 0.001493 p : 0.003291 px : 0.002221 py : -0.000422 dz2 : -0.000194 d : -0.000272 dxz : -0.000007 dyz : -0.000015 dx2y2 : -0.000045 dxy : -0.000012 47 H s : -0.001055 s : -0.001055 48 H s : -0.000312 s : -0.000312 49 H s : 0.000194 s : 0.000194 50 H s : -0.000714 s : -0.000714 51 C s : -0.000506 s : -0.000506 pz : -0.001277 p : -0.001358 px : 0.000298 py : -0.000380 dz2 : -0.000162 d : -0.000274 dxz : -0.000069 dyz : 0.000008 dx2y2 : -0.000047 dxy : -0.000003 52 H s : -0.000627 s : -0.000627 53 H s : -0.000844 s : -0.000844 54 C s : -0.000348 s : -0.000348 pz : 0.004542 p : 0.003096 px : -0.000787 py : -0.000659 dz2 : -0.000250 d : -0.000347 dxz : -0.000037 dyz : 0.000009 dx2y2 : -0.000072 dxy : 0.000003 55 C s : -0.000198 s : -0.000198 pz : 0.000031 p : -0.002317 px : -0.002804 py : 0.000455 dz2 : -0.000004 d : 0.000046 dxz : 0.000074 dyz : -0.000002 dx2y2 : -0.000007 dxy : -0.000015 56 C s : 0.000017 s : 0.000017 pz : 0.000349 p : 0.000238 px : 0.000128 py : -0.000239 dz2 : -0.000026 d : -0.000030 dxz : -0.000001 dyz : 0.000003 dx2y2 : -0.000007 dxy : 0.000001 57 C s : -0.000096 s : -0.000096 pz : -0.000053 p : -0.002263 px : -0.002218 py : 0.000008 dz2 : -0.000022 d : -0.000052 dxz : -0.000007 dyz : -0.000001 dx2y2 : -0.000010 dxy : -0.000012 58 H s : -0.000807 s : -0.000807 59 H s : 0.000345 s : 0.000345 60 H s : -0.000307 s : -0.000307 61 H s : -0.001708 s : -0.001708 62 H s : 0.000447 s : 0.000447 63 H s : -0.004954 s : -0.004954 64 H s : -0.000404 s : -0.000404 65 H s : -0.002532 s : -0.002532 66 H s : -0.000372 s : -0.000372 67 H s : -0.004885 s : -0.004885 68 C s : 0.000009 s : 0.000009 pz : -0.000533 p : 0.002208 px : 0.000096 py : 0.002644 dz2 : -0.000129 d : -0.000271 dxz : 0.000008 dyz : -0.000147 dx2y2 : 0.000013 dxy : -0.000016 69 H s : -0.003295 s : -0.003295 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.675002 1.820050 1 O : -0.034768 0.332176 2 H : 0.204446 0.012617 3 N : -0.625039 -0.042834 4 N : -0.458654 -0.022135 5 N : -0.444910 -0.026889 6 N : -0.458960 -0.011946 7 N : -0.563858 -0.038357 8 C : 0.174800 0.002455 9 C : -0.084911 0.000221 10 C : 0.122010 0.000391 11 C : -0.084331 0.000109 12 O : -0.081437 0.001256 13 C : 0.081898 0.000237 14 C : 0.082667 -0.000784 15 C : 0.086757 0.000235 16 C : 0.081330 -0.001175 17 O : -0.047610 -0.000258 18 C : -0.195427 0.000002 19 H : 0.137666 -0.000005 20 H : 0.138744 -0.000004 21 H : 0.142966 -0.000006 22 O : -0.162666 -0.000613 23 O : -0.057470 -0.000158 24 C : -0.196461 -0.000005 25 H : 0.139900 0.000002 26 H : 0.143747 -0.000000 27 H : 0.137086 -0.000003 28 O : -0.154132 -0.000303 29 C : 0.096813 0.002950 30 C : 0.283069 -0.000620 31 C : -0.015831 0.002922 32 C : 0.284312 -0.001738 33 H : 0.180496 -0.000505 34 H : 0.173417 -0.000321 35 H : 0.169614 -0.003784 36 C : 0.260653 -0.000123 37 C : -0.058375 0.000013 38 C : -0.021529 0.003489 39 C : -0.062716 -0.002331 40 H : 0.175527 -0.000562 41 H : 0.174488 -0.000237 42 H : 0.199824 -0.000918 43 C : -0.057663 -0.001751 44 C : -0.023824 0.002927 45 C : -0.059513 -0.001688 46 C : 0.256755 0.000943 47 H : 0.195464 -0.001096 48 H : 0.173458 -0.000228 49 H : 0.177199 0.000192 50 H : 0.174389 -0.000576 51 C : 0.296401 -0.002932 52 H : 0.201142 -0.000452 53 H : 0.203087 -0.000597 54 C : 0.242844 -0.000071 55 C : -0.068934 -0.001982 56 C : -0.033375 0.000091 57 C : -0.061628 -0.002085 58 H : 0.175896 -0.000624 59 H : 0.173317 0.000327 60 H : 0.171199 -0.000281 61 H : 0.198560 -0.001528 62 H : 0.177585 0.000374 63 H : 0.180275 -0.003879 64 H : 0.185422 -0.000397 65 H : 0.192930 -0.001963 66 H : 0.187416 -0.000423 67 H : 0.180574 -0.003825 68 C : 0.178485 0.001618 69 H : 0.194397 -0.002608 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.264213 s : 6.264213 pz : 4.357405 p : 13.075956 px : 4.351479 py : 4.367072 dz2 : 1.260489 d : 7.292156 dxz : 1.376628 dyz : 1.419467 dx2y2 : 1.227494 dxy : 2.008078 f0 : 0.015934 f : 0.042384 f+1 : 0.006595 f-1 : 0.006720 f+2 : 0.001459 f-2 : 0.000205 f+3 : 0.005628 f-3 : 0.005843 g0 : 0.000118 g : 0.000293 g+1 : 0.000045 g-1 : 0.000048 g+2 : 0.000014 g-2 : 0.000012 g+3 : 0.000006 g-3 : 0.000009 g+4 : 0.000024 g-4 : 0.000017 1 O s : 3.441952 s : 3.441952 pz : 1.433457 p : 4.547145 px : 1.562105 py : 1.551582 dz2 : 0.013161 d : 0.042503 dxz : 0.010790 dyz : 0.011524 dx2y2 : 0.001248 dxy : 0.005780 f0 : 0.000985 f : 0.003168 f+1 : 0.000616 f-1 : 0.000635 f+2 : 0.000047 f-2 : 0.000670 f+3 : 0.000127 f-3 : 0.000087 2 H s : 0.632655 s : 0.632655 pz : 0.051466 p : 0.162899 px : 0.054663 py : 0.056769 3 N s : 3.198542 s : 3.198542 pz : 1.330910 p : 4.081720 px : 1.426506 py : 1.324304 dz2 : 0.068799 d : 0.323098 dxz : 0.053896 dyz : 0.083378 dx2y2 : 0.061690 dxy : 0.055335 f0 : 0.002707 f : 0.021680 f+1 : 0.002427 f-1 : 0.004746 f+2 : 0.002909 f-2 : 0.003737 f+3 : 0.002064 f-3 : 0.003091 4 N s : 3.175174 s : 3.175174 pz : 1.309605 p : 3.975128 px : 1.312886 py : 1.352637 dz2 : 0.084661 d : 0.283854 dxz : 0.058909 dyz : 0.077100 dx2y2 : 0.030683 dxy : 0.032502 f0 : 0.005232 f : 0.024497 f+1 : 0.003896 f-1 : 0.005413 f+2 : 0.003657 f-2 : 0.003407 f+3 : 0.001535 f-3 : 0.001357 5 N s : 3.171594 s : 3.171594 pz : 1.310919 p : 3.963669 px : 1.346083 py : 1.306667 dz2 : 0.087837 d : 0.284781 dxz : 0.084321 dyz : 0.061315 dx2y2 : 0.025224 dxy : 0.026084 f0 : 0.007098 f : 0.024866 f+1 : 0.005276 f-1 : 0.002548 f+2 : 0.004309 f-2 : 0.003815 f+3 : 0.000882 f-3 : 0.000938 6 N s : 3.174199 s : 3.174199 pz : 1.308637 p : 3.975582 px : 1.309548 py : 1.357396 dz2 : 0.086681 d : 0.284584 dxz : 0.059218 dyz : 0.078890 dx2y2 : 0.029361 dxy : 0.030435 f0 : 0.005670 f : 0.024595 f+1 : 0.003552 f-1 : 0.005564 f+2 : 0.003770 f-2 : 0.003449 f+3 : 0.001357 f-3 : 0.001234 7 N s : 3.188498 s : 3.188498 pz : 1.443601 p : 4.048094 px : 1.306172 py : 1.298322 dz2 : 0.048006 d : 0.306645 dxz : 0.044339 dyz : 0.053446 dx2y2 : 0.083760 dxy : 0.077094 f0 : 0.001547 f : 0.020620 f+1 : 0.002214 f-1 : 0.002911 f+2 : 0.003244 f-2 : 0.002921 f+3 : 0.002928 f-3 : 0.004856 8 C s : 2.800320 s : 2.800320 pz : 1.064720 p : 2.900224 px : 0.979510 py : 0.855995 dz2 : 0.027849 d : 0.124656 dxz : 0.014750 dyz : 0.024861 dx2y2 : 0.029960 dxy : 0.027236 9 C s : 2.856603 s : 2.856603 pz : 1.050133 p : 3.115631 px : 1.008745 py : 1.056753 dz2 : 0.023975 d : 0.112677 dxz : 0.019866 dyz : 0.023157 dx2y2 : 0.027906 dxy : 0.017772 10 C s : 2.857036 s : 2.857036 pz : 0.945874 p : 2.792714 px : 0.838316 py : 1.008524 dz2 : 0.045072 d : 0.228240 dxz : 0.036681 dyz : 0.081348 dx2y2 : 0.024816 dxy : 0.040323 11 C s : 2.856690 s : 2.856690 pz : 1.048209 p : 3.115442 px : 1.011118 py : 1.056116 dz2 : 0.023451 d : 0.112199 dxz : 0.019610 dyz : 0.024722 dx2y2 : 0.028205 dxy : 0.016211 12 O s : 3.541084 s : 3.541084 pz : 1.409093 p : 4.506951 px : 1.334114 py : 1.763744 dz2 : 0.010259 d : 0.033402 dxz : 0.012451 dyz : 0.005373 dx2y2 : 0.002954 dxy : 0.002364 13 C s : 2.828210 s : 2.828210 pz : 0.898473 p : 2.777379 px : 0.950106 py : 0.928800 dz2 : 0.069939 d : 0.312513 dxz : 0.086048 dyz : 0.044986 dx2y2 : 0.051988 dxy : 0.059552 14 C s : 2.833704 s : 2.833704 pz : 0.958979 p : 2.974095 px : 1.069544 py : 0.945572 dz2 : 0.025513 d : 0.109534 dxz : 0.013074 dyz : 0.028378 dx2y2 : 0.029487 dxy : 0.013083 15 C s : 2.826905 s : 2.826905 pz : 0.915696 p : 2.773268 px : 0.922691 py : 0.934881 dz2 : 0.049198 d : 0.313070 dxz : 0.073491 dyz : 0.044339 dx2y2 : 0.086768 dxy : 0.059275 16 C s : 2.833277 s : 2.833277 pz : 0.961883 p : 2.975171 px : 1.071051 py : 0.942237 dz2 : 0.025545 d : 0.110222 dxz : 0.012889 dyz : 0.029020 dx2y2 : 0.029419 dxy : 0.013349 17 O s : 3.432747 s : 3.432747 pz : 1.651729 p : 4.579978 px : 1.376353 py : 1.551896 dz2 : 0.004438 d : 0.034885 dxz : 0.007792 dyz : 0.004416 dx2y2 : 0.011406 dxy : 0.006833 18 C s : 2.975346 s : 2.975346 pz : 1.095577 p : 3.107160 px : 1.061840 py : 0.949742 dz2 : 0.027768 d : 0.112922 dxz : 0.015864 dyz : 0.017860 dx2y2 : 0.025242 dxy : 0.026188 19 H s : 0.862334 s : 0.862334 20 H s : 0.861256 s : 0.861256 21 H s : 0.857034 s : 0.857034 22 O s : 3.541067 s : 3.541067 pz : 1.434611 p : 4.589474 px : 1.627103 py : 1.527761 dz2 : 0.006164 d : 0.032125 dxz : 0.007917 dyz : 0.008559 dx2y2 : 0.003608 dxy : 0.005877 23 O s : 3.434609 s : 3.434609 pz : 1.407612 p : 4.588274 px : 1.647446 py : 1.533216 dz2 : 0.008368 d : 0.034587 dxz : 0.010067 dyz : 0.006867 dx2y2 : 0.004257 dxy : 0.005027 24 C s : 2.975425 s : 2.975425 pz : 1.041414 p : 3.108308 px : 1.124307 py : 0.942586 dz2 : 0.010189 d : 0.112729 dxz : 0.026113 dyz : 0.032865 dx2y2 : 0.027709 dxy : 0.015854 25 H s : 0.860100 s : 0.860100 26 H s : 0.856253 s : 0.856253 27 H s : 0.862914 s : 0.862914 28 O s : 3.541623 s : 3.541623 pz : 1.606256 p : 4.580109 px : 1.436687 py : 1.537165 dz2 : 0.004045 d : 0.032400 dxz : 0.007590 dyz : 0.003315 dx2y2 : 0.007708 dxy : 0.009742 29 C s : 2.829784 s : 2.829784 pz : 1.037439 p : 2.971515 px : 0.801606 py : 1.132470 dz2 : 0.010119 d : 0.101888 dxz : 0.028666 dyz : 0.023896 dx2y2 : 0.028606 dxy : 0.010602 30 C s : 2.746389 s : 2.746389 pz : 0.909958 p : 2.828473 px : 0.905871 py : 1.012644 dz2 : 0.037897 d : 0.142069 dxz : 0.019440 dyz : 0.050903 dx2y2 : 0.015960 dxy : 0.017868 31 C s : 2.879980 s : 2.879980 pz : 0.868082 p : 3.046573 px : 1.060976 py : 1.117515 dz2 : 0.021655 d : 0.089278 dxz : 0.016551 dyz : 0.023779 dx2y2 : 0.022369 dxy : 0.004923 32 C s : 2.746813 s : 2.746813 pz : 0.908353 p : 2.827507 px : 0.907829 py : 1.011325 dz2 : 0.037535 d : 0.141368 dxz : 0.019829 dyz : 0.050018 dx2y2 : 0.015857 dxy : 0.018130 33 H s : 0.819504 s : 0.819504 34 H s : 0.826583 s : 0.826583 35 H s : 0.830386 s : 0.830386 36 C s : 2.795777 s : 2.795777 pz : 0.986488 p : 2.820821 px : 0.849249 py : 0.985084 dz2 : 0.033017 d : 0.122750 dxz : 0.009327 dyz : 0.041618 dx2y2 : 0.019807 dxy : 0.018980 37 C s : 2.896971 s : 2.896971 pz : 1.084280 p : 3.073900 px : 0.934285 py : 1.055334 dz2 : 0.023897 d : 0.087505 dxz : 0.008729 dyz : 0.033279 dx2y2 : 0.012737 dxy : 0.008861 38 C s : 2.903851 s : 2.903851 pz : 1.075476 p : 3.027250 px : 0.874013 py : 1.077761 dz2 : 0.028791 d : 0.090427 dxz : 0.013082 dyz : 0.030417 dx2y2 : 0.011535 dxy : 0.006603 39 C s : 2.894692 s : 2.894692 pz : 1.087237 p : 3.079941 px : 0.951350 py : 1.041354 dz2 : 0.026560 d : 0.088082 dxz : 0.006591 dyz : 0.026655 dx2y2 : 0.015724 dxy : 0.012553 40 H s : 0.824473 s : 0.824473 41 H s : 0.825512 s : 0.825512 42 H s : 0.800176 s : 0.800176 43 C s : 2.895701 s : 2.895701 pz : 1.087061 p : 3.073834 px : 0.948330 py : 1.038443 dz2 : 0.025647 d : 0.088129 dxz : 0.007782 dyz : 0.025823 dx2y2 : 0.015630 dxy : 0.013246 44 C s : 2.903464 s : 2.903464 pz : 1.072162 p : 3.029744 px : 0.885225 py : 1.072358 dz2 : 0.028064 d : 0.090616 dxz : 0.013833 dyz : 0.029640 dx2y2 : 0.011472 dxy : 0.007606 45 C s : 2.896774 s : 2.896774 pz : 1.080997 p : 3.075083 px : 0.941907 py : 1.052178 dz2 : 0.023178 d : 0.087657 dxz : 0.010000 dyz : 0.032283 dx2y2 : 0.012527 dxy : 0.009669 46 C s : 2.794973 s : 2.794973 pz : 0.983061 p : 2.825448 px : 0.858049 py : 0.984338 dz2 : 0.032170 d : 0.122824 dxz : 0.010361 dyz : 0.039674 dx2y2 : 0.020257 dxy : 0.020362 47 H s : 0.804536 s : 0.804536 48 H s : 0.826542 s : 0.826542 49 H s : 0.822801 s : 0.822801 50 H s : 0.825611 s : 0.825611 51 C s : 2.743205 s : 2.743205 pz : 0.922508 p : 2.816513 px : 1.018084 py : 0.875921 dz2 : 0.036708 d : 0.143881 dxz : 0.056650 dyz : 0.018305 dx2y2 : 0.016022 dxy : 0.016197 52 H s : 0.798858 s : 0.798858 53 H s : 0.796913 s : 0.796913 54 C s : 2.796305 s : 2.796305 pz : 0.973100 p : 2.838439 px : 1.002315 py : 0.863024 dz2 : 0.032942 d : 0.122412 dxz : 0.047211 dyz : 0.008135 dx2y2 : 0.018073 dxy : 0.016051 55 C s : 2.895464 s : 2.895464 pz : 1.086777 p : 3.085398 px : 1.060040 py : 0.938581 dz2 : 0.025391 d : 0.088072 dxz : 0.033982 dyz : 0.006199 dx2y2 : 0.014146 dxy : 0.008353 56 C s : 2.902559 s : 2.902559 pz : 1.081697 p : 3.039709 px : 1.089866 py : 0.868146 dz2 : 0.030850 d : 0.091107 dxz : 0.030923 dyz : 0.012451 dx2y2 : 0.012578 dxy : 0.004307 57 C s : 2.891769 s : 2.891769 pz : 1.089904 p : 3.082648 px : 1.041174 py : 0.951571 dz2 : 0.027700 d : 0.087211 dxz : 0.028552 dyz : 0.004947 dx2y2 : 0.016150 dxy : 0.009862 58 H s : 0.824104 s : 0.824104 59 H s : 0.826683 s : 0.826683 60 H s : 0.828801 s : 0.828801 61 H s : 0.801440 s : 0.801440 62 H s : 0.822415 s : 0.822415 63 H s : 0.819725 s : 0.819725 64 H s : 0.814578 s : 0.814578 65 H s : 0.807070 s : 0.807070 66 H s : 0.812584 s : 0.812584 67 H s : 0.819426 s : 0.819426 68 C s : 2.800383 s : 2.800383 pz : 1.065952 p : 2.897672 px : 0.977035 py : 0.854685 dz2 : 0.028013 d : 0.123460 dxz : 0.014245 dyz : 0.024459 dx2y2 : 0.029471 dxy : 0.027273 69 H s : 0.805603 s : 0.805603 SPIN 0 Fes : 0.006353 s : 0.006353 pz : 0.005451 p : 0.015093 px : 0.004641 py : 0.005001 dz2 : 0.113703 d : 1.797191 dxz : 0.750527 dyz : 0.712328 dx2y2 : 0.137737 dxy : 0.082895 f0 : -0.000067 f : 0.001410 f+1 : 0.000644 f-1 : 0.000737 f+2 : -0.000039 f-2 : 0.000011 f+3 : 0.000015 f-3 : 0.000108 g0 : -0.000007 g : 0.000004 g+1 : 0.000003 g-1 : 0.000002 g+2 : -0.000006 g-2 : 0.000009 g+3 : 0.000001 g-3 : 0.000001 g+4 : -0.000000 g-4 : 0.000000 1 O s : 0.010920 s : 0.010920 pz : 0.004788 p : 0.310767 px : 0.159424 py : 0.146554 dz2 : 0.000595 d : 0.009960 dxz : 0.004595 dyz : 0.004806 dx2y2 : 0.000046 dxy : -0.000081 f0 : 0.000080 f : 0.000529 f+1 : 0.000221 f-1 : 0.000220 f+2 : 0.000005 f-2 : 0.000016 f+3 : -0.000007 f-3 : -0.000005 2 H s : 0.004498 s : 0.004498 pz : 0.000697 p : 0.008119 px : 0.003798 py : 0.003624 3 N s : -0.003467 s : -0.003467 pz : -0.001261 p : -0.042628 px : -0.039991 py : -0.001377 dz2 : 0.000354 d : 0.003173 dxz : 0.001869 dyz : 0.000240 dx2y2 : 0.001163 dxy : -0.000452 f0 : 0.000032 f : 0.000089 f+1 : 0.000024 f-1 : -0.000001 f+2 : 0.000011 f-2 : 0.000004 f+3 : 0.000021 f-3 : -0.000003 4 N s : -0.002512 s : -0.002512 pz : -0.002486 p : -0.023092 px : -0.001476 py : -0.019130 dz2 : 0.000393 d : 0.003285 dxz : 0.000190 dyz : 0.002339 dx2y2 : 0.001288 dxy : -0.000925 f0 : 0.000057 f : 0.000183 f+1 : -0.000008 f-1 : 0.000048 f+2 : 0.000024 f-2 : 0.000015 f+3 : -0.000002 f-3 : 0.000050 5 N s : -0.003145 s : -0.003145 pz : -0.001148 p : -0.027539 px : -0.025718 py : -0.000673 dz2 : 0.000333 d : 0.003627 dxz : 0.002877 dyz : -0.000048 dx2y2 : 0.001299 dxy : -0.000834 f0 : 0.000073 f : 0.000168 f+1 : -0.000002 f-1 : -0.000010 f+2 : 0.000047 f-2 : 0.000014 f+3 : 0.000041 f-3 : 0.000005 6 N s : -0.001486 s : -0.001486 pz : -0.001671 p : -0.014807 px : 0.000016 py : -0.013152 dz2 : 0.000466 d : 0.004095 dxz : 0.000072 dyz : 0.002702 dx2y2 : 0.001428 dxy : -0.000573 f0 : 0.000062 f : 0.000252 f+1 : -0.000001 f-1 : 0.000080 f+2 : 0.000030 f-2 : 0.000005 f+3 : 0.000018 f-3 : 0.000058 7 N s : -0.003811 s : -0.003811 pz : -0.040860 p : -0.042738 px : -0.000500 py : -0.001378 dz2 : 0.001548 d : 0.007669 dxz : 0.003296 dyz : 0.002174 dx2y2 : 0.000334 dxy : 0.000317 f0 : 0.000039 f : 0.000524 f+1 : 0.000252 f-1 : 0.000214 f+2 : 0.000006 f-2 : 0.000017 f+3 : -0.000005 f-3 : 0.000001 8 C s : 0.000214 s : 0.000214 pz : -0.000096 p : 0.002845 px : 0.000181 py : 0.002760 dz2 : -0.000222 d : -0.000604 dxz : 0.000008 dyz : -0.000360 dx2y2 : 0.000034 dxy : -0.000063 9 C s : 0.000007 s : 0.000007 pz : -0.000139 p : 0.000149 px : 0.000098 py : 0.000189 dz2 : -0.000015 d : 0.000065 dxz : 0.000015 dyz : 0.000019 dx2y2 : 0.000000 dxy : 0.000045 10 C s : 0.000013 s : 0.000013 pz : -0.000053 p : 0.000336 px : -0.000060 py : 0.000449 dz2 : -0.000013 d : 0.000042 dxz : -0.000007 dyz : 0.000069 dx2y2 : -0.000011 dxy : 0.000004 11 C s : -0.000017 s : -0.000017 pz : -0.000052 p : 0.000062 px : -0.000023 py : 0.000137 dz2 : -0.000015 d : 0.000064 dxz : 0.000018 dyz : 0.000020 dx2y2 : -0.000002 dxy : 0.000043 12 O s : 0.000016 s : 0.000016 pz : -0.000063 p : 0.001237 px : -0.000005 py : 0.001305 dz2 : -0.000000 d : 0.000002 dxz : -0.000000 dyz : 0.000002 dx2y2 : -0.000000 dxy : 0.000001 13 C s : 0.000056 s : 0.000056 pz : 0.000048 p : 0.000195 px : 0.000062 py : 0.000084 dz2 : -0.000013 d : -0.000014 dxz : 0.000011 dyz : 0.000001 dx2y2 : -0.000005 dxy : -0.000008 14 C s : 0.000009 s : 0.000009 pz : 0.000220 p : -0.000064 px : -0.000978 py : 0.000694 dz2 : -0.000086 d : -0.000729 dxz : -0.000026 dyz : -0.000036 dx2y2 : -0.000453 dxy : -0.000128 15 C s : 0.000052 s : 0.000052 pz : 0.000070 p : 0.000207 px : 0.000050 py : 0.000086 dz2 : -0.000006 d : -0.000024 dxz : 0.000001 dyz : -0.000006 dx2y2 : -0.000011 dxy : -0.000001 16 C s : -0.000006 s : -0.000006 pz : 0.000161 p : -0.000430 px : -0.001047 py : 0.000457 dz2 : -0.000078 d : -0.000739 dxz : -0.000016 dyz : -0.000034 dx2y2 : -0.000477 dxy : -0.000133 17 O s : -0.000020 s : -0.000020 pz : -0.000101 p : -0.000240 px : -0.000085 py : -0.000054 dz2 : 0.000000 d : 0.000002 dxz : 0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : 0.000001 18 C s : -0.000002 s : -0.000002 pz : 0.000001 p : 0.000008 px : 0.000006 py : 0.000001 dz2 : -0.000001 d : -0.000004 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000002 19 H s : -0.000005 s : -0.000005 20 H s : -0.000004 s : -0.000004 21 H s : -0.000006 s : -0.000006 22 O s : -0.000028 s : -0.000028 pz : -0.000057 p : -0.000587 px : -0.000434 py : -0.000096 dz2 : 0.000000 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 23 O s : -0.000024 s : -0.000024 pz : -0.000018 p : -0.000136 px : -0.000100 py : -0.000017 dz2 : 0.000000 d : 0.000002 dxz : 0.000000 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000000 24 C s : -0.000000 s : -0.000000 pz : 0.000002 p : -0.000003 px : -0.000005 py : -0.000000 dz2 : -0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000001 dx2y2 : 0.000000 dxy : -0.000001 25 H s : 0.000002 s : 0.000002 26 H s : -0.000000 s : -0.000000 27 H s : -0.000003 s : -0.000003 28 O s : -0.000013 s : -0.000013 pz : -0.000069 p : -0.000291 px : -0.000032 py : -0.000190 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 29 C s : 0.000126 s : 0.000126 pz : 0.000109 p : 0.003444 px : 0.003057 py : 0.000279 dz2 : -0.000078 d : -0.000621 dxz : -0.000352 dyz : -0.000003 dx2y2 : -0.000173 dxy : -0.000014 30 C s : -0.000166 s : -0.000166 pz : -0.001676 p : -0.000047 px : 0.002061 py : -0.000431 dz2 : -0.000107 d : -0.000407 dxz : -0.000004 dyz : -0.000198 dx2y2 : -0.000073 dxy : -0.000026 31 C s : -0.000060 s : -0.000060 pz : 0.004105 p : 0.003717 px : -0.000527 py : 0.000139 dz2 : -0.000255 d : -0.000735 dxz : -0.000113 dyz : -0.000006 dx2y2 : -0.000351 dxy : -0.000010 32 C s : -0.000235 s : -0.000235 pz : -0.001632 p : -0.000960 px : 0.001217 py : -0.000544 dz2 : -0.000133 d : -0.000543 dxz : -0.000042 dyz : -0.000286 dx2y2 : -0.000069 dxy : -0.000013 33 H s : -0.000505 s : -0.000505 34 H s : -0.000321 s : -0.000321 35 H s : -0.003784 s : -0.003784 36 C s : -0.000137 s : -0.000137 pz : 0.001127 p : 0.000563 px : 0.000198 py : -0.000763 dz2 : -0.000390 d : -0.000549 dxz : -0.000007 dyz : -0.000037 dx2y2 : -0.000087 dxy : -0.000029 37 C s : -0.000116 s : -0.000116 pz : -0.000121 p : -0.000033 px : 0.001276 py : -0.001187 dz2 : 0.000006 d : 0.000162 dxz : 0.000002 dyz : 0.000126 dx2y2 : 0.000000 dxy : 0.000029 38 C s : 0.000136 s : 0.000136 pz : 0.000379 p : 0.003417 px : 0.002653 py : 0.000385 dz2 : -0.000037 d : -0.000065 dxz : 0.000006 dyz : -0.000016 dx2y2 : -0.000011 dxy : -0.000008 39 C s : -0.000146 s : -0.000146 pz : -0.000210 p : -0.002167 px : -0.000871 py : -0.001086 dz2 : -0.000053 d : -0.000017 dxz : 0.000011 dyz : -0.000036 dx2y2 : 0.000003 dxy : 0.000058 40 H s : -0.000562 s : -0.000562 41 H s : -0.000237 s : -0.000237 42 H s : -0.000918 s : -0.000918 43 C s : -0.000133 s : -0.000133 pz : -0.000211 p : -0.001570 px : -0.000193 py : -0.001166 dz2 : -0.000056 d : -0.000048 dxz : 0.000009 dyz : -0.000033 dx2y2 : -0.000005 dxy : 0.000037 44 C s : 0.000117 s : 0.000117 pz : 0.000555 p : 0.002888 px : 0.001943 py : 0.000390 dz2 : -0.000034 d : -0.000077 dxz : -0.000011 dyz : -0.000016 dx2y2 : -0.000011 dxy : -0.000006 45 C s : -0.000236 s : -0.000236 pz : -0.000181 p : -0.001611 px : 0.000086 py : -0.001516 dz2 : 0.000012 d : 0.000159 dxz : -0.000004 dyz : 0.000098 dx2y2 : 0.000001 dxy : 0.000051 46 C s : -0.000059 s : -0.000059 pz : 0.001264 p : 0.001796 px : 0.001649 py : -0.001117 dz2 : -0.000468 d : -0.000794 dxz : -0.000045 dyz : -0.000044 dx2y2 : -0.000173 dxy : -0.000064 47 H s : -0.001096 s : -0.001096 48 H s : -0.000228 s : -0.000228 49 H s : 0.000192 s : 0.000192 50 H s : -0.000576 s : -0.000576 51 C s : -0.000061 s : -0.000061 pz : -0.001069 p : -0.002191 px : -0.000823 py : -0.000299 dz2 : -0.000254 d : -0.000680 dxz : -0.000281 dyz : 0.000007 dx2y2 : -0.000147 dxy : -0.000004 52 H s : -0.000452 s : -0.000452 53 H s : -0.000597 s : -0.000597 54 C s : -0.000176 s : -0.000176 pz : 0.003504 p : 0.001091 px : -0.001841 py : -0.000571 dz2 : -0.000598 d : -0.000986 dxz : -0.000137 dyz : 0.000008 dx2y2 : -0.000266 dxy : 0.000007 55 C s : -0.000291 s : -0.000291 pz : -0.000007 p : -0.001867 px : -0.002289 py : 0.000429 dz2 : 0.000005 d : 0.000176 dxz : 0.000196 dyz : -0.000007 dx2y2 : 0.000008 dxy : -0.000027 56 C s : 0.000065 s : 0.000065 pz : 0.000274 p : 0.000119 px : 0.000080 py : -0.000236 dz2 : -0.000072 d : -0.000092 dxz : -0.000010 dyz : 0.000006 dx2y2 : -0.000016 dxy : 0.000000 57 C s : -0.000135 s : -0.000135 pz : -0.000027 p : -0.001842 px : -0.001815 py : 0.000001 dz2 : -0.000043 d : -0.000107 dxz : -0.000033 dyz : -0.000001 dx2y2 : -0.000005 dxy : -0.000026 58 H s : -0.000624 s : -0.000624 59 H s : 0.000327 s : 0.000327 60 H s : -0.000281 s : -0.000281 61 H s : -0.001528 s : -0.001528 62 H s : 0.000374 s : 0.000374 63 H s : -0.003879 s : -0.003879 64 H s : -0.000397 s : -0.000397 65 H s : -0.001963 s : -0.001963 66 H s : -0.000423 s : -0.000423 67 H s : -0.003825 s : -0.003825 68 C s : 0.000226 s : 0.000226 pz : -0.000172 p : 0.002107 px : 0.000169 py : 0.002110 dz2 : -0.000299 d : -0.000714 dxz : 0.000011 dyz : -0.000392 dx2y2 : 0.000026 dxy : -0.000060 69 H s : -0.002608 s : -0.002608 ***************************** * 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 26.2604 26.0000 -0.2604 7.1671 5.8541 1.3131 1 O 8.4324 8.0000 -0.4324 2.3112 2.2358 0.0754 2 H 0.6024 1.0000 0.3976 0.8684 0.8683 0.0000 3 N 7.8279 7.0000 -0.8279 3.7977 3.7951 0.0026 4 N 7.1800 7.0000 -0.1800 3.1892 3.1882 0.0011 5 N 7.1417 7.0000 -0.1417 3.2991 3.2976 0.0015 6 N 7.2289 7.0000 -0.2289 3.2885 3.2877 0.0008 7 N 7.7662 7.0000 -0.7662 3.5448 3.5420 0.0029 8 C 5.7231 6.0000 0.2769 3.6611 3.6611 0.0000 9 C 6.4693 6.0000 -0.4693 3.7739 3.7739 0.0000 10 C 5.7175 6.0000 0.2825 4.1286 4.1286 0.0000 11 C 6.4718 6.0000 -0.4718 3.7594 3.7594 0.0000 12 O 8.1346 8.0000 -0.1346 2.3791 2.3791 0.0000 13 C 5.6514 6.0000 0.3486 4.2441 4.2441 0.0000 14 C 5.7402 6.0000 0.2598 3.8837 3.8837 0.0000 15 C 5.6512 6.0000 0.3488 4.2418 4.2418 0.0000 16 C 5.7195 6.0000 0.2805 3.8577 3.8577 0.0000 17 O 8.2723 8.0000 -0.2723 2.2889 2.2889 0.0000 18 C 6.1350 6.0000 -0.1350 3.7985 3.7985 0.0000 19 H 0.8442 1.0000 0.1558 0.9556 0.9556 0.0000 20 H 0.8409 1.0000 0.1591 0.9540 0.9540 0.0000 21 H 0.8359 1.0000 0.1641 0.9500 0.9500 0.0000 22 O 8.2281 8.0000 -0.2281 2.2816 2.2816 0.0000 23 O 8.2861 8.0000 -0.2861 2.2756 2.2756 0.0000 24 C 6.1360 6.0000 -0.1360 3.7936 3.7936 0.0000 25 H 0.8408 1.0000 0.1592 0.9539 0.9539 0.0000 26 H 0.8323 1.0000 0.1677 0.9484 0.9484 0.0000 27 H 0.8437 1.0000 0.1563 0.9578 0.9578 0.0000 28 O 8.2170 8.0000 -0.2170 2.2957 2.2957 0.0000 29 C 5.7207 6.0000 0.2793 3.6698 3.6697 0.0000 30 C 5.7317 6.0000 0.2683 3.8695 3.8695 0.0000 31 C 5.9302 6.0000 0.0698 3.8530 3.8530 0.0000 32 C 5.7593 6.0000 0.2407 3.9310 3.9310 0.0000 33 H 0.8074 1.0000 0.1926 0.9440 0.9440 0.0000 34 H 0.8149 1.0000 0.1851 0.9480 0.9480 0.0000 35 H 0.8239 1.0000 0.1761 0.9480 0.9479 0.0000 36 C 5.9069 6.0000 0.0931 3.8344 3.8344 0.0000 37 C 6.0218 6.0000 -0.0218 3.6750 3.6749 0.0000 38 C 5.9881 6.0000 0.0119 3.7131 3.7131 0.0000 39 C 6.1209 6.0000 -0.1209 3.7840 3.7840 0.0000 40 H 0.8614 1.0000 0.1386 0.9675 0.9675 0.0000 41 H 0.8462 1.0000 0.1538 0.9458 0.9458 0.0000 42 H 0.8123 1.0000 0.1877 0.9306 0.9306 0.0000 43 C 6.0984 6.0000 -0.0984 3.7848 3.7848 0.0000 44 C 5.9887 6.0000 0.0113 3.7068 3.7067 0.0000 45 C 6.0244 6.0000 -0.0244 3.6913 3.6913 0.0000 46 C 5.9115 6.0000 0.0885 3.8317 3.8316 0.0000 47 H 0.8210 1.0000 0.1790 0.9334 0.9333 0.0000 48 H 0.8483 1.0000 0.1517 0.9462 0.9462 0.0000 49 H 0.8449 1.0000 0.1551 0.9478 0.9478 0.0000 50 H 0.8659 1.0000 0.1341 0.9792 0.9792 0.0000 51 C 5.8232 6.0000 0.1768 4.0628 4.0628 0.0000 52 H 0.7940 1.0000 0.2060 0.9493 0.9493 0.0000 53 H 0.7908 1.0000 0.2092 0.9459 0.9459 0.0000 54 C 5.9552 6.0000 0.0448 3.8186 3.8186 0.0000 55 C 6.0266 6.0000 -0.0266 3.6808 3.6808 0.0000 56 C 6.0114 6.0000 -0.0114 3.7137 3.7137 0.0000 57 C 6.1105 6.0000 -0.1105 3.7819 3.7818 0.0000 58 H 0.8651 1.0000 0.1349 0.9597 0.9597 0.0000 59 H 0.8531 1.0000 0.1469 0.9502 0.9502 0.0000 60 H 0.8476 1.0000 0.1524 0.9451 0.9451 0.0000 61 H 0.8253 1.0000 0.1747 0.9395 0.9395 0.0000 62 H 0.8445 1.0000 0.1555 0.9481 0.9481 0.0000 63 H 0.8336 1.0000 0.1664 0.9724 0.9723 0.0000 64 H 0.8130 1.0000 0.1870 0.9485 0.9485 0.0000 65 H 0.8313 1.0000 0.1687 0.9773 0.9773 0.0000 66 H 0.8067 1.0000 0.1933 0.9412 0.9412 0.0000 67 H 0.8284 1.0000 0.1716 0.9716 0.9716 0.0000 68 C 5.7212 6.0000 0.2788 3.6581 3.6581 0.0000 69 H 0.8390 1.0000 0.1610 0.9796 0.9796 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.3487 B( 0-Fe, 3-N ) : 0.4867 B( 0-Fe, 4-N ) : 0.6683 B( 0-Fe, 5-N ) : 0.6979 B( 0-Fe, 6-N ) : 0.6820 B( 0-Fe, 7-N ) : 0.5420 B( 0-Fe, 31-C ) : 0.1262 B( 0-Fe, 36-C ) : 0.1118 B( 0-Fe, 46-C ) : 0.1061 B( 0-Fe, 54-C ) : 0.1096 B( 1-O , 2-H ) : 0.7972 B( 3-N , 14-C ) : 1.0261 B( 3-N , 16-C ) : 1.0250 B( 3-N , 31-C ) : 1.0285 B( 4-N , 32-C ) : 1.2390 B( 4-N , 46-C ) : 1.2953 B( 5-N , 51-C ) : 1.3008 B( 5-N , 54-C ) : 1.2526 B( 6-N , 30-C ) : 1.2292 B( 6-N , 36-C ) : 1.3259 B( 7-N , 8-C ) : 0.9148 B( 7-N , 29-C ) : 0.9009 B( 7-N , 68-C ) : 0.9074 B( 8-C , 9-C ) : 0.9430 B( 8-C , 30-C ) : 0.9542 B( 8-C , 65-H ) : 0.8229 B( 9-C , 10-C ) : 0.9035 B( 9-C , 13-C ) : 0.8508 B( 9-C , 14-C ) : 1.0399 B( 10-C , 11-C ) : 0.9001 B( 10-C , 12-O ) : 2.2624 B( 11-C , 15-C ) : 0.8515 B( 11-C , 16-C ) : 1.0308 B( 11-C , 68-C ) : 0.9415 B( 13-C , 23-O ) : 1.2602 B( 13-C , 28-O ) : 2.0665 B( 14-C , 63-H ) : 0.8307 B( 14-C , 64-H ) : 0.8284 B( 15-C , 17-O ) : 1.2823 B( 15-C , 22-O ) : 2.0314 B( 16-C , 66-H ) : 0.8234 B( 16-C , 67-H ) : 0.8324 B( 17-O , 18-C ) : 0.8830 B( 18-C , 19-H ) : 0.9467 B( 18-C , 20-H ) : 0.9469 B( 18-C , 21-H ) : 0.9524 B( 23-O , 24-C ) : 0.8798 B( 24-C , 25-H ) : 0.9488 B( 24-C , 26-H ) : 0.9514 B( 24-C , 27-H ) : 0.9443 B( 29-C , 51-C ) : 1.0403 B( 29-C , 52-H ) : 0.8207 B( 29-C , 53-H ) : 0.8159 B( 30-C , 39-C ) : 1.4204 B( 31-C , 33-H ) : 0.8751 B( 31-C , 34-H ) : 0.8783 B( 31-C , 35-H ) : 0.8720 B( 32-C , 43-C ) : 1.4326 B( 32-C , 68-C ) : 0.9617 B( 36-C , 37-C ) : 1.2996 B( 36-C , 42-H ) : 0.9227 B( 37-C , 38-C ) : 1.3352 B( 37-C , 62-H ) : 0.9559 B( 38-C , 39-C ) : 1.2901 B( 38-C , 41-H ) : 0.9578 B( 39-C , 40-H ) : 0.9568 B( 43-C , 44-C ) : 1.2852 B( 43-C , 50-H ) : 0.9505 B( 44-C , 45-C ) : 1.3344 B( 44-C , 48-H ) : 0.9582 B( 45-C , 46-C ) : 1.3144 B( 45-C , 49-H ) : 0.9552 B( 46-C , 47-H ) : 0.9296 B( 51-C , 57-C ) : 1.3692 B( 54-C , 55-C ) : 1.3342 B( 54-C , 61-H ) : 0.9443 B( 55-C , 56-C ) : 1.3101 B( 55-C , 59-H ) : 0.9610 B( 56-C , 57-C ) : 1.3253 B( 56-C , 60-H ) : 0.9607 B( 57-C , 58-H ) : 0.9625 B( 68-C , 69-H ) : 0.8281 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 39 sec Total time .... 99.534 sec Sum of individual times .... 96.704 sec ( 97.2%) Fock matrix formation .... 89.193 sec ( 89.6%) Split-RI-J .... 8.851 sec ( 9.9% of F) Chain of spheres X .... 69.342 sec ( 77.7% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 5.396 sec ( 6.0% of F) Basis function eval. .... 0.588 sec ( 10.9% of XC) Density eval. .... 1.519 sec ( 28.2% of XC) XC-Functional eval. .... 0.056 sec ( 1.0% of XC) XC-Potential eval. .... 1.531 sec ( 28.4% of XC) Diagonalization .... 0.367 sec ( 0.4%) Density matrix formation .... 0.144 sec ( 0.1%) Population analysis .... 0.516 sec ( 0.5%) Initial guess .... 0.555 sec ( 0.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.409 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.386 sec ( 1.4%) Grid generation .... 4.543 sec ( 4.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3068.756054874689 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 024_Freq_OH+.gbw Electron density file ... 024_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 1.035445, 0.001499 -2.519157) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -8.97306 0.39261 5.56275 Nuclear contribution : 4.37067 -0.05226 -1.67944 ----------------------------------------- Total Dipole Moment : -4.60239 0.34035 3.88332 ----------------------------------------- Magnitude (a.u.) : 6.03141 Magnitude (Debye) : 15.33064 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004202 0.003766 0.002558 Rotational constants in MHz : 125.983414 112.911347 76.687649 Dipole components along the rotational axes: x,y,z [a.u.] : 5.876270 1.015727 0.903160 x,y,z [Debye]: 14.936292 2.581773 2.295651 ************************************************************ * 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 ... 70 Basis set dimensions ... 776 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 ( 0.4 sec) done ( 1.6 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 660.5 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 3.1 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 3): done ( 0.7 sec) IBatch 2 (of 3): done ( 37.9 sec) IBatch 3 (of 3): done ( 36.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 6.8 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 4.1 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 2.3 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... done ( 335.4 sec) Exchange-correlation integral derivatives ... done ( 349.4 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 7.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 609.2 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 27.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.4 sec) Transforming and finalizing RHSs ... done ( 36.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.167005130381 CP-SCF ITERATION 2: 0.010477496124 CP-SCF ITERATION 3: 0.014588237802 CP-SCF ITERATION 4: 0.017494732247 CP-SCF ITERATION 5: 0.008900569316 CP-SCF ITERATION 6: 0.005022701430 CP-SCF ITERATION 7: 0.001181823542 CP-SCF ITERATION 8: 0.000573708017 CP-SCF ITERATION 9: 0.000293804342 CP-SCF ITERATION 10: 0.000140411167 CP-SCF ITERATION 11: 0.000073454052 CP-SCF ITERATION 12: 0.000027636600 CP-SCF ITERATION 13: 0.000006118554 CP-SCF ITERATION 14: 0.000001686650 CP-SCF ITERATION 15: 0.000000484891 CP-SCF ITERATION 16: 0.000000158568 CP-SCF ITERATION 17: 0.000000058774 CP-SCF ITERATION 18: 0.000000014189 CP-SCF ITERATION 19: 0.000000009839 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.037417135030 CP-SCF ITERATION 2: 0.004688502068 CP-SCF ITERATION 3: 0.000575642920 CP-SCF ITERATION 4: 0.000251452483 CP-SCF ITERATION 5: 0.000196116071 CP-SCF ITERATION 6: 0.000315917375 CP-SCF ITERATION 7: 0.000239351778 CP-SCF ITERATION 8: 0.000068195672 CP-SCF ITERATION 9: 0.000014110296 CP-SCF ITERATION 10: 0.000006707457 CP-SCF ITERATION 11: 0.000002760311 CP-SCF ITERATION 12: 0.000001785352 CP-SCF ITERATION 13: 0.000001076978 CP-SCF ITERATION 14: 0.000000339148 CP-SCF ITERATION 15: 0.000000083162 CP-SCF ITERATION 16: 0.000000018430 CP-SCF ITERATION 17: 0.000000009704 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.034726962275 CP-SCF ITERATION 2: 0.003886005291 CP-SCF ITERATION 3: 0.000635682590 CP-SCF ITERATION 4: 0.000156600035 CP-SCF ITERATION 5: 0.000080076882 CP-SCF ITERATION 6: 0.000095135760 CP-SCF ITERATION 7: 0.000093350028 CP-SCF ITERATION 8: 0.000042540220 CP-SCF ITERATION 9: 0.000014600938 CP-SCF ITERATION 10: 0.000009337452 CP-SCF ITERATION 11: 0.000004572746 CP-SCF ITERATION 12: 0.000002533033 CP-SCF ITERATION 13: 0.000000992399 CP-SCF ITERATION 14: 0.000000390328 CP-SCF ITERATION 15: 0.000000103685 CP-SCF ITERATION 16: 0.000000022338 CP-SCF ITERATION 17: 0.000000009824 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.023458373315 CP-SCF ITERATION 2: 0.001358007848 CP-SCF ITERATION 3: 0.000304308322 CP-SCF ITERATION 4: 0.000203405392 CP-SCF ITERATION 5: 0.000288655525 CP-SCF ITERATION 6: 0.000241144939 CP-SCF ITERATION 7: 0.000110250083 CP-SCF ITERATION 8: 0.000024180991 CP-SCF ITERATION 9: 0.000012571342 CP-SCF ITERATION 10: 0.000005993779 CP-SCF ITERATION 11: 0.000003509901 CP-SCF ITERATION 12: 0.000001142516 CP-SCF ITERATION 13: 0.000000494985 CP-SCF ITERATION 14: 0.000000124717 CP-SCF ITERATION 15: 0.000000039142 CP-SCF ITERATION 16: 0.000000012801 CP-SCF ITERATION 17: 0.000000009807 ... done ( 10470.1 sec) Forming perturbed density Hessian contributions ... done ( 9.5 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 ( 9.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.4 sec) 2nd integral derivative contribs (RI) ... done ( 1134.9 sec) Exchange-correlation Hessian ... done ( 115.2 sec) Dipol derivatives ... done ( 32.0 sec) Total SCF Hessian time: 0 days 3 hours 55 min 34 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3788.3 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: -34.29 cm**-1 ***imaginary mode*** 7: -11.94 cm**-1 ***imaginary mode*** 8: 19.32 cm**-1 9: 39.80 cm**-1 10: 47.84 cm**-1 11: 56.06 cm**-1 12: 60.85 cm**-1 13: 75.12 cm**-1 14: 80.48 cm**-1 15: 84.88 cm**-1 16: 90.50 cm**-1 17: 92.73 cm**-1 18: 103.33 cm**-1 19: 114.16 cm**-1 20: 117.75 cm**-1 21: 124.77 cm**-1 22: 135.25 cm**-1 23: 137.86 cm**-1 24: 174.50 cm**-1 25: 181.36 cm**-1 26: 195.66 cm**-1 27: 202.46 cm**-1 28: 213.75 cm**-1 29: 218.29 cm**-1 30: 230.95 cm**-1 31: 234.40 cm**-1 32: 250.04 cm**-1 33: 260.68 cm**-1 34: 265.58 cm**-1 35: 270.80 cm**-1 36: 277.60 cm**-1 37: 291.02 cm**-1 38: 296.97 cm**-1 39: 297.69 cm**-1 40: 311.39 cm**-1 41: 326.56 cm**-1 42: 332.14 cm**-1 43: 340.62 cm**-1 44: 350.19 cm**-1 45: 358.40 cm**-1 46: 363.17 cm**-1 47: 368.21 cm**-1 48: 394.47 cm**-1 49: 415.02 cm**-1 50: 433.38 cm**-1 51: 440.49 cm**-1 52: 449.63 cm**-1 53: 461.13 cm**-1 54: 466.01 cm**-1 55: 476.48 cm**-1 56: 494.14 cm**-1 57: 509.17 cm**-1 58: 522.49 cm**-1 59: 540.20 cm**-1 60: 542.41 cm**-1 61: 552.61 cm**-1 62: 576.63 cm**-1 63: 582.15 cm**-1 64: 613.85 cm**-1 65: 640.78 cm**-1 66: 655.48 cm**-1 67: 663.39 cm**-1 68: 664.26 cm**-1 69: 671.51 cm**-1 70: 680.45 cm**-1 71: 698.30 cm**-1 72: 724.31 cm**-1 73: 747.08 cm**-1 74: 757.78 cm**-1 75: 763.06 cm**-1 76: 763.45 cm**-1 77: 767.20 cm**-1 78: 769.65 cm**-1 79: 774.48 cm**-1 80: 784.31 cm**-1 81: 803.02 cm**-1 82: 820.96 cm**-1 83: 832.92 cm**-1 84: 857.57 cm**-1 85: 868.96 cm**-1 86: 885.15 cm**-1 87: 889.11 cm**-1 88: 903.39 cm**-1 89: 908.08 cm**-1 90: 910.54 cm**-1 91: 916.61 cm**-1 92: 927.68 cm**-1 93: 947.77 cm**-1 94: 953.41 cm**-1 95: 966.83 cm**-1 96: 990.30 cm**-1 97: 992.90 cm**-1 98: 996.38 cm**-1 99: 1001.36 cm**-1 100: 1015.48 cm**-1 101: 1027.50 cm**-1 102: 1037.00 cm**-1 103: 1038.88 cm**-1 104: 1040.90 cm**-1 105: 1041.64 cm**-1 106: 1043.54 cm**-1 107: 1045.74 cm**-1 108: 1054.54 cm**-1 109: 1064.31 cm**-1 110: 1071.43 cm**-1 111: 1075.94 cm**-1 112: 1077.76 cm**-1 113: 1080.71 cm**-1 114: 1095.03 cm**-1 115: 1113.44 cm**-1 116: 1119.24 cm**-1 117: 1121.01 cm**-1 118: 1124.81 cm**-1 119: 1141.35 cm**-1 120: 1142.36 cm**-1 121: 1143.43 cm**-1 122: 1151.96 cm**-1 123: 1153.94 cm**-1 124: 1158.72 cm**-1 125: 1159.05 cm**-1 126: 1169.16 cm**-1 127: 1185.65 cm**-1 128: 1194.17 cm**-1 129: 1205.53 cm**-1 130: 1214.86 cm**-1 131: 1221.32 cm**-1 132: 1234.67 cm**-1 133: 1246.79 cm**-1 134: 1252.81 cm**-1 135: 1268.37 cm**-1 136: 1278.90 cm**-1 137: 1286.43 cm**-1 138: 1287.46 cm**-1 139: 1293.76 cm**-1 140: 1311.22 cm**-1 141: 1315.92 cm**-1 142: 1318.67 cm**-1 143: 1331.22 cm**-1 144: 1341.61 cm**-1 145: 1342.60 cm**-1 146: 1349.35 cm**-1 147: 1367.82 cm**-1 148: 1375.97 cm**-1 149: 1380.48 cm**-1 150: 1384.00 cm**-1 151: 1387.98 cm**-1 152: 1395.68 cm**-1 153: 1421.62 cm**-1 154: 1429.81 cm**-1 155: 1431.78 cm**-1 156: 1434.22 cm**-1 157: 1435.86 cm**-1 158: 1436.61 cm**-1 159: 1437.94 cm**-1 160: 1445.96 cm**-1 161: 1448.05 cm**-1 162: 1451.39 cm**-1 163: 1454.71 cm**-1 164: 1463.36 cm**-1 165: 1467.01 cm**-1 166: 1468.48 cm**-1 167: 1472.41 cm**-1 168: 1508.45 cm**-1 169: 1512.50 cm**-1 170: 1519.42 cm**-1 171: 1632.77 cm**-1 172: 1634.75 cm**-1 173: 1641.23 cm**-1 174: 1661.91 cm**-1 175: 1663.64 cm**-1 176: 1664.39 cm**-1 177: 1843.37 cm**-1 178: 1851.59 cm**-1 179: 1867.04 cm**-1 180: 3044.01 cm**-1 181: 3053.99 cm**-1 182: 3055.81 cm**-1 183: 3069.60 cm**-1 184: 3075.46 cm**-1 185: 3079.37 cm**-1 186: 3104.20 cm**-1 187: 3120.20 cm**-1 188: 3132.95 cm**-1 189: 3140.44 cm**-1 190: 3145.15 cm**-1 191: 3151.87 cm**-1 192: 3156.63 cm**-1 193: 3159.08 cm**-1 194: 3187.52 cm**-1 195: 3201.94 cm**-1 196: 3202.29 cm**-1 197: 3210.97 cm**-1 198: 3219.72 cm**-1 199: 3221.42 cm**-1 200: 3221.55 cm**-1 201: 3226.76 cm**-1 202: 3228.74 cm**-1 203: 3230.48 cm**-1 204: 3231.50 cm**-1 205: 3239.75 cm**-1 206: 3240.35 cm**-1 207: 3240.62 cm**-1 208: 3242.99 cm**-1 209: 3733.45 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 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-0.062761 -0.137006 -0.014615 -0.000136 178 -0.001443 0.015661 -0.002763 -0.005952 -0.000613 -0.000029 179 0.047655 -0.510457 0.089044 0.194311 0.020707 -0.000235 180 -0.025582 0.149562 -0.024983 -0.053820 -0.004739 -0.000031 181 -0.000755 0.004452 -0.000757 -0.001602 -0.000131 0.000006 182 -0.003491 0.021392 -0.003588 -0.007740 -0.000690 0.000036 183 -0.013819 -0.287390 0.055483 0.126343 0.018227 0.001176 184 -0.000016 -0.001810 0.000177 0.000861 0.000214 0.000166 185 -0.027707 -0.568736 0.109936 0.249872 0.035950 0.002128 186 0.043125 -0.079110 -0.177644 -0.103570 -0.002926 -0.000051 187 0.103023 -0.186516 -0.418925 -0.244279 -0.006915 -0.000115 188 -0.117854 0.219090 0.491692 0.286547 0.008081 -0.000208 189 0.000100 0.000422 -0.000103 -0.000060 0.000044 -0.000219 190 0.000016 0.000089 -0.000005 -0.000023 -0.000003 -0.000349 191 0.000005 0.000057 -0.000027 -0.000049 -0.000001 -0.000384 192 0.000146 0.000168 -0.000104 -0.000102 0.000029 -0.000253 193 0.000347 0.000424 -0.000224 -0.000133 0.000086 -0.000119 194 -0.000172 -0.000275 0.000115 0.000068 -0.000053 -0.000098 195 -0.001093 0.000079 -0.000168 -0.000116 -0.000021 0.000336 196 -0.000279 0.000039 -0.000093 -0.000065 -0.000031 -0.000632 197 -0.005368 0.000025 -0.000958 -0.000631 -0.000128 0.000554 198 -0.000004 0.000137 0.000050 -0.000139 0.000041 -0.000273 199 0.000079 -0.000315 -0.000095 0.000207 -0.000185 0.000097 200 0.000051 -0.000212 -0.000038 0.000100 -0.000100 -0.000147 201 -0.000043 0.000345 -0.000027 -0.000056 0.000065 -0.000061 202 -0.000004 -0.000072 0.000027 0.000005 -0.000012 0.000339 203 0.000013 0.000053 -0.000003 -0.000034 -0.000033 -0.000308 204 -0.000016 -0.000015 0.000025 -0.000042 0.000057 -0.000110 205 0.000014 0.000034 -0.000062 0.000081 -0.000164 -0.000167 206 0.000007 -0.000105 0.000243 -0.000334 0.000476 -0.000138 207 -0.000001 0.000226 -0.000383 0.000482 -0.000670 0.000361 208 0.000017 -0.000092 0.000112 -0.000109 0.000210 0.000562 209 0.000073 0.000992 -0.002159 0.002876 -0.004370 0.000558 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 19.32 1.385897 ( -0.136003 0.444930 1.081405) 9: 39.80 1.602800 ( -1.222672 0.285926 -0.161618) 10: 47.84 16.411918 ( 3.565256 -1.775973 0.739449) 11: 56.06 2.767466 ( 1.245729 -1.099161 -0.086438) 12: 60.85 11.455217 ( 2.473479 -2.205191 0.688659) 13: 75.12 3.378200 ( 0.411606 1.366319 -1.158426) 14: 80.48 10.093470 ( 2.253476 -2.212484 -0.346747) 15: 84.88 9.066998 ( -2.796846 1.102466 -0.170935) 16: 90.50 35.588587 ( -4.627855 3.712313 -0.624723) 17: 92.73 22.828997 ( 2.647055 -3.977285 -0.057450) 18: 103.33 16.786135 ( 3.343617 -1.351100 1.944451) 19: 114.16 5.908773 ( 1.093341 -1.754394 1.278859) 20: 117.75 2.028690 ( -0.424606 1.321678 0.318696) 21: 124.77 1.818642 ( 0.697705 0.612436 -0.978147) 22: 135.25 20.492078 ( -1.438848 4.288805 0.167158) 23: 137.86 61.785445 ( -5.928785 5.136372 -0.502631) 24: 174.50 2.878132 ( -1.411412 0.799954 0.496107) 25: 181.36 9.163260 ( 1.189398 -2.212504 1.689206) 26: 195.66 22.662822 ( -3.846947 1.118653 2.571466) 27: 202.46 16.333548 ( 2.732662 -2.977589 -0.008380) 28: 213.75 2.966993 ( -0.416371 -0.970487 1.360802) 29: 218.29 4.051393 ( 1.889811 -0.273802 0.636428) 30: 230.95 1.696732 ( -0.546508 -1.166769 -0.191598) 31: 234.40 2.516713 ( 0.483577 -0.830268 -1.262348) 32: 250.04 10.384946 ( 3.144518 0.504055 -0.492830) 33: 260.68 6.888619 ( 0.363936 1.487517 2.131540) 34: 265.58 7.187490 ( 2.311013 -1.224272 0.589801) 35: 270.80 4.197770 ( 0.307989 0.830698 1.847391) 36: 277.60 1.409554 ( 0.726209 -0.864326 -0.367581) 37: 291.02 6.730141 ( 0.026398 -2.513505 -0.641667) 38: 296.97 28.817845 ( -4.385122 -0.402799 -3.070229) 39: 297.69 9.149882 ( 1.876889 2.107419 1.089016) 40: 311.39 1.908918 ( -1.271492 0.335836 -0.423604) 41: 326.56 19.044413 ( -4.044316 -1.422067 0.815873) 42: 332.14 3.475220 ( -0.023595 -1.825528 -0.376976) 43: 340.62 7.010817 ( 1.176308 2.066038 -1.165591) 44: 350.19 10.983483 ( -2.297335 2.152332 -1.035953) 45: 358.40 35.408895 ( 2.195466 -4.692205 -2.927805) 46: 363.17 3.348164 ( -1.607139 0.120452 -0.866463) 47: 368.21 10.816985 ( -3.162659 0.748545 0.504238) 48: 394.47 13.102465 ( 1.689423 3.168417 -0.457657) 49: 415.02 0.259059 ( 0.224195 -0.203501 0.409124) 50: 433.38 19.628803 ( 0.514291 -4.384729 0.372104) 51: 440.49 5.150607 ( 1.235669 1.193571 1.482943) 52: 449.63 0.953689 ( 0.473162 -0.769200 0.371668) 53: 461.13 4.764947 ( -1.935532 -0.256309 0.976200) 54: 466.01 20.127484 ( 4.350553 -0.765961 -0.783248) 55: 476.48 3.623679 ( -1.344756 1.344176 -0.092199) 56: 494.14 0.077465 ( -0.174332 -0.094261 -0.195419) 57: 509.17 30.922200 ( 0.634065 1.281053 -5.373925) 58: 522.49 4.270062 ( 0.118196 -0.271431 2.045096) 59: 540.20 24.490725 ( 2.181159 4.394907 0.646579) 60: 542.41 21.391073 ( -3.801994 -2.270546 -1.334365) 61: 552.61 42.394004 ( 5.484734 -2.300510 -2.649405) 62: 576.63 122.264899 ( 1.220426 1.282601 -10.914687) 63: 582.15 220.010572 ( -2.966814 -3.276844 14.158774) 64: 613.85 2.116206 ( -0.308464 -1.373114 -0.368257) 65: 640.78 2.417814 ( 1.314754 -0.437807 0.705379) 66: 655.48 2.501920 ( 1.572088 -0.033047 0.171369) 67: 663.39 4.983553 ( -1.099204 -1.869097 0.530832) 68: 664.26 11.204542 ( -0.446363 3.317416 -0.007191) 69: 671.51 5.640327 ( -2.302511 0.532478 -0.235025) 70: 680.45 5.604978 ( -0.214098 2.275574 0.617174) 71: 698.30 4.759606 ( -1.731110 -0.324034 1.287582) 72: 724.31 5.686238 ( -0.476623 2.334406 -0.098064) 73: 747.08 94.010715 ( -0.597791 -1.498716 -9.560712) 74: 757.78 18.210688 ( -0.250786 -3.808219 -1.909257) 75: 763.06 41.961619 ( -4.576585 -2.344676 -3.939414) 76: 763.45 60.797350 ( -0.552971 -7.708783 1.032591) 77: 767.20 68.764195 ( -6.850128 4.583130 -0.913706) 78: 769.65 28.415388 ( 5.103009 1.498577 0.359106) 79: 774.48 32.355649 ( -0.090428 5.685308 -0.157314) 80: 784.31 23.371105 ( -4.788332 -0.649860 0.143735) 81: 803.02 69.985158 ( -6.372242 -0.483583 5.398688) 82: 820.96 3.281948 ( -0.619593 -1.699191 0.103936) 83: 832.92 15.021997 ( -3.832000 -0.554386 0.174433) 84: 857.57 9.630442 ( 0.076845 -3.100567 -0.104979) 85: 868.96 4.105748 ( 1.820478 -0.288591 0.841620) 86: 885.15 2.657837 ( -0.664769 -1.478370 -0.174187) 87: 889.11 8.491670 ( 2.904277 -0.083090 0.223476) 88: 903.39 2.100105 ( 1.223904 -0.470478 0.617102) 89: 908.08 0.053387 ( 0.218930 0.047699 0.056400) 90: 910.54 2.685712 ( -1.157529 0.110772 -1.154803) 91: 916.61 0.085289 ( 0.193079 -0.217919 -0.022823) 92: 927.68 6.212328 ( 0.009999 2.481144 -0.236970) 93: 947.77 6.360407 ( -0.946436 2.330069 0.188272) 94: 953.41 22.928605 ( -3.673904 -2.194946 -2.147847) 95: 966.83 46.745622 ( -4.365570 -1.196740 5.123986) 96: 990.30 2.593460 ( -1.550250 -0.413999 0.137073) 97: 992.90 1.613218 ( -0.732668 1.030997 0.116023) 98: 996.38 2.318780 ( -1.366768 -0.505018 -0.442360) 99: 1001.36 29.473962 ( 2.605919 -3.525682 -3.201985) 100: 1015.48 55.969734 ( -0.571320 6.476532 -3.701063) 101: 1027.50 79.537730 ( -2.156255 8.015663 3.261508) 102: 1037.00 0.365163 ( 0.326731 -0.503251 0.071751) 103: 1038.88 0.115198 ( 0.102677 -0.322920 0.019440) 104: 1040.90 1.253139 ( -0.839859 -0.739963 -0.015215) 105: 1041.64 1.932203 ( 0.381324 -1.295201 0.330528) 106: 1043.54 32.227111 ( 0.937270 -5.598604 -0.065310) 107: 1045.74 33.953833 ( 5.401872 1.926419 -1.030785) 108: 1054.54 34.391533 ( -5.197563 -0.164073 -2.711079) 109: 1064.31 83.829878 ( -7.646359 -0.861194 4.961997) 110: 1071.43 13.799015 ( 1.754053 3.153085 -0.883384) 111: 1075.94 5.523328 ( -0.259066 2.252697 0.617712) 112: 1077.76 1.751244 ( -0.351207 0.720155 1.053221) 113: 1080.71 8.350866 ( -2.657480 -0.998217 0.540584) 114: 1095.03 2.493277 ( 1.318693 0.673813 0.547998) 115: 1113.44 5.939370 ( 0.174524 0.213132 2.421464) 116: 1119.24 20.082481 ( 0.327173 4.465330 0.190441) 117: 1121.01 10.354734 ( 1.810340 1.302773 2.319523) 118: 1124.81 21.588123 ( 3.907324 -0.816416 2.377899) 119: 1141.35 1.648251 ( 1.189506 0.082686 0.475909) 120: 1142.36 1.015288 ( -0.312007 0.055637 0.956475) 121: 1143.43 1.632851 ( 0.710179 -0.000921 -1.062307) 122: 1151.96 56.519079 ( -0.205228 -7.343920 1.594931) 123: 1153.94 70.717935 ( 5.879472 -0.388500 -5.999901) 124: 1158.72 1.799514 ( 0.015336 -0.836168 -1.048857) 125: 1159.05 9.271896 ( -1.982116 -1.513220 1.747363) 126: 1169.16 30.493943 ( -0.163055 -0.575711 -5.489619) 127: 1185.65 47.711031 ( -2.472139 5.868255 2.676405) 128: 1194.17 13.392586 ( -0.554737 3.612001 -0.195709) 129: 1205.53 13.734492 ( 1.030077 -1.570947 -3.194614) 130: 1214.86 22.810340 ( 3.484926 3.033285 -1.210294) 131: 1221.32 34.479349 ( 1.427367 5.411121 -1.778130) 132: 1234.67 21.494128 ( 0.281470 -3.795140 -2.647983) 133: 1246.79 56.489734 ( 1.764292 -7.305846 -0.040334) 134: 1252.81 14.766594 ( 3.836037 0.194367 -0.116784) 135: 1268.37 0.748937 ( -0.048961 0.302507 0.809339) 136: 1278.90 22.361086 ( -4.670325 0.375620 0.638794) 137: 1286.43 42.952145 ( -0.908602 5.848731 -2.814061) 138: 1287.46 128.311428 ( 1.605613 11.170701 0.974098) 139: 1293.76 37.579377 ( 1.974660 -2.209295 -5.366480) 140: 1311.22 29.121620 ( 4.947298 -1.998519 0.807332) 141: 1315.92 321.582767 ( -7.932190 -14.226074 -7.502130) 142: 1318.67 433.057057 ( 6.683690 16.317088 11.051606) 143: 1331.22 293.919777 ( 12.005419 5.654399 -10.854376) 144: 1341.61 58.841183 ( -7.115558 2.237505 1.789856) 145: 1342.60 86.644737 ( 7.464633 3.109615 -4.610238) 146: 1349.35 55.597443 ( 6.034285 -0.170284 -4.376740) 147: 1367.82 14.591755 ( 3.770849 -0.398927 -0.461856) 148: 1375.97 0.865907 ( 0.219551 -0.380812 0.820175) 149: 1380.48 2.591053 ( 0.293558 1.446045 -0.643296) 150: 1384.00 28.653992 ( 0.652371 -5.312843 -0.045828) 151: 1387.98 27.230823 ( 1.426036 0.143349 -5.017638) 152: 1395.68 13.231876 ( -1.812765 -0.513938 3.111532) 153: 1421.62 98.754583 ( 2.800770 0.283385 -9.530476) 154: 1429.81 22.440226 ( -4.632898 -0.722453 -0.674198) 155: 1431.78 23.556733 ( 3.190920 3.479017 -1.127479) 156: 1434.22 23.092545 ( -0.224581 -2.890230 -3.832581) 157: 1435.86 0.918113 ( 0.833340 0.453506 -0.134129) 158: 1436.61 27.821995 ( -5.002696 1.484260 -0.769412) 159: 1437.94 29.171058 ( -2.067784 0.435302 -4.970497) 160: 1445.96 36.453897 ( -2.305968 5.506606 0.902051) 161: 1448.05 73.692933 ( 0.724654 -7.456802 -4.190932) 162: 1451.39 74.028336 ( 5.812211 5.066737 -3.817685) 163: 1454.71 21.360051 ( -2.135417 3.482481 -2.161567) 164: 1463.36 51.339537 ( 6.735612 2.180350 1.103240) 165: 1467.01 1.899637 ( 1.258514 0.544643 0.138365) 166: 1468.48 0.622461 ( -0.096734 0.074815 0.779427) 167: 1472.41 26.823143 ( 1.421041 0.135462 4.978497) 168: 1508.45 2.607226 ( -0.219964 -1.331241 0.886927) 169: 1512.50 85.412005 ( -3.880651 0.400423 8.378079) 170: 1519.42 68.010356 ( -1.514375 -0.008808 8.106599) 171: 1632.77 1.476382 ( -0.411050 0.706284 0.899212) 172: 1634.75 5.688047 ( -0.871616 -0.107919 2.217360) 173: 1641.23 8.327715 ( 0.913767 0.203521 2.729711) 174: 1661.91 7.973565 ( -0.134040 -1.795369 -2.175373) 175: 1663.64 51.882150 ( 2.869115 6.598361 0.334607) 176: 1664.39 40.505941 ( 4.812367 -3.802257 1.699974) 177: 1843.37 374.888194 ( 17.461746 -6.750181 4.940717) 178: 1851.59 603.873796 (-14.292090 7.593269 -18.491950) 179: 1867.04 459.259209 (-15.309147 0.334691 14.992571) 180: 3044.01 3.700396 ( -1.583970 -0.457513 -0.991018) 181: 3053.99 21.432159 ( -2.905439 -3.132764 1.782239) 182: 3055.81 20.167773 ( 1.340599 -3.071553 -2.989336) 183: 3069.60 0.166360 ( -0.094804 0.372982 0.135118) 184: 3075.46 4.410349 ( -0.181791 -0.138290 2.087625) 185: 3079.37 0.310381 ( 0.337834 -0.132332 -0.422773) 186: 3104.20 12.683325 ( 0.557731 0.949212 -3.386924) 187: 3120.20 14.456768 ( -0.562239 0.353200 3.743782) 188: 3132.95 7.528169 ( -0.071208 2.716338 0.380270) 189: 3140.44 1.380722 ( 0.994775 -0.329536 -0.531556) 190: 3145.15 3.006796 ( 1.220710 1.228929 -0.079987) 191: 3151.87 3.130812 ( -1.591620 0.610700 0.473925) 192: 3156.63 4.836252 ( 0.640728 -1.450459 -1.523774) 193: 3159.08 4.313506 ( 1.114444 1.385051 -1.073850) 194: 3187.52 1.301074 ( 0.653993 -0.406148 -0.841671) 195: 3201.94 1.660757 ( 0.302649 0.467862 1.162009) 196: 3202.29 2.258648 ( -1.432985 -0.449114 -0.059154) 197: 3210.97 2.116320 ( -1.172285 -0.017861 -0.861249) 198: 3219.72 2.298142 ( -0.033760 -1.081105 -1.062174) 199: 3221.42 0.575376 ( 0.045423 -0.651418 0.385963) 200: 3221.55 2.750004 ( 0.988527 0.120372 1.326020) 201: 3226.76 5.343449 ( 0.511270 -2.181172 -0.569683) 202: 3228.74 16.049890 ( 3.588483 1.002242 1.472477) 203: 3230.48 8.384057 ( -1.120163 2.630188 -0.459789) 204: 3231.50 18.498046 ( -0.344492 -2.376622 -3.568059) 205: 3239.75 3.076007 ( -0.738450 -0.734394 -1.411157) 206: 3240.35 1.010407 ( 0.024176 -1.004842 0.010753) 207: 3240.62 34.885008 ( -0.890605 -1.637431 5.604520) 208: 3242.99 8.816548 ( -0.329276 2.735561 -1.106722) 209: 3733.45 590.793623 ( -7.850126 -6.584212 -22.041264) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 202 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 588.43 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. 19.32 E(vib) ... 0.57 freq. 39.80 E(vib) ... 0.54 freq. 47.84 E(vib) ... 0.53 freq. 56.06 E(vib) ... 0.52 freq. 60.85 E(vib) ... 0.51 freq. 75.12 E(vib) ... 0.49 freq. 80.48 E(vib) ... 0.48 freq. 84.88 E(vib) ... 0.48 freq. 90.50 E(vib) ... 0.47 freq. 92.73 E(vib) ... 0.47 freq. 103.33 E(vib) ... 0.46 freq. 114.16 E(vib) ... 0.44 freq. 117.75 E(vib) ... 0.44 freq. 124.77 E(vib) ... 0.43 freq. 135.25 E(vib) ... 0.42 freq. 137.86 E(vib) ... 0.42 freq. 174.50 E(vib) ... 0.38 freq. 181.36 E(vib) ... 0.37 freq. 195.66 E(vib) ... 0.36 freq. 202.46 E(vib) ... 0.35 freq. 213.75 E(vib) ... 0.34 freq. 218.29 E(vib) ... 0.33 freq. 230.95 E(vib) ... 0.32 freq. 234.40 E(vib) ... 0.32 freq. 250.04 E(vib) ... 0.31 freq. 260.68 E(vib) ... 0.30 freq. 265.58 E(vib) ... 0.29 freq. 270.80 E(vib) ... 0.29 freq. 277.60 E(vib) ... 0.28 freq. 291.02 E(vib) ... 0.27 freq. 296.97 E(vib) ... 0.27 freq. 297.69 E(vib) ... 0.27 freq. 311.39 E(vib) ... 0.25 freq. 326.56 E(vib) ... 0.24 freq. 332.14 E(vib) ... 0.24 freq. 340.62 E(vib) ... 0.23 freq. 350.19 E(vib) ... 0.23 freq. 358.40 E(vib) ... 0.22 freq. 363.17 E(vib) ... 0.22 freq. 368.21 E(vib) ... 0.21 freq. 394.47 E(vib) ... 0.20 freq. 415.02 E(vib) ... 0.19 freq. 433.38 E(vib) ... 0.17 freq. 440.49 E(vib) ... 0.17 freq. 449.63 E(vib) ... 0.17 freq. 461.13 E(vib) ... 0.16 freq. 466.01 E(vib) ... 0.16 freq. 476.48 E(vib) ... 0.15 freq. 494.14 E(vib) ... 0.14 freq. 509.17 E(vib) ... 0.14 freq. 522.49 E(vib) ... 0.13 freq. 540.20 E(vib) ... 0.12 freq. 542.41 E(vib) ... 0.12 freq. 552.61 E(vib) ... 0.12 freq. 576.63 E(vib) ... 0.11 freq. 582.15 E(vib) ... 0.11 freq. 613.85 E(vib) ... 0.10 freq. 640.78 E(vib) ... 0.09 freq. 655.48 E(vib) ... 0.08 freq. 663.39 E(vib) ... 0.08 freq. 664.26 E(vib) ... 0.08 freq. 671.51 E(vib) ... 0.08 freq. 680.45 E(vib) ... 0.08 freq. 698.30 E(vib) ... 0.07 freq. 724.31 E(vib) ... 0.06 freq. 747.08 E(vib) ... 0.06 freq. 757.78 E(vib) ... 0.06 freq. 763.06 E(vib) ... 0.06 freq. 763.45 E(vib) ... 0.06 freq. 767.20 E(vib) ... 0.06 freq. 769.65 E(vib) ... 0.05 freq. 774.48 E(vib) ... 0.05 freq. 784.31 E(vib) ... 0.05 freq. 803.02 E(vib) ... 0.05 freq. 820.96 E(vib) ... 0.05 freq. 832.92 E(vib) ... 0.04 freq. 857.57 E(vib) ... 0.04 freq. 868.96 E(vib) ... 0.04 freq. 885.15 E(vib) ... 0.04 freq. 889.11 E(vib) ... 0.04 freq. 903.39 E(vib) ... 0.03 freq. 908.08 E(vib) ... 0.03 freq. 910.54 E(vib) ... 0.03 freq. 916.61 E(vib) ... 0.03 freq. 927.68 E(vib) ... 0.03 freq. 947.77 E(vib) ... 0.03 freq. 953.41 E(vib) ... 0.03 freq. 966.83 E(vib) ... 0.03 freq. 990.30 E(vib) ... 0.02 freq. 992.90 E(vib) ... 0.02 freq. 996.38 E(vib) ... 0.02 freq. 1001.36 E(vib) ... 0.02 freq. 1015.48 E(vib) ... 0.02 freq. 1027.50 E(vib) ... 0.02 freq. 1037.00 E(vib) ... 0.02 freq. 1038.88 E(vib) ... 0.02 freq. 1040.90 E(vib) ... 0.02 freq. 1041.64 E(vib) ... 0.02 freq. 1043.54 E(vib) ... 0.02 freq. 1045.74 E(vib) ... 0.02 freq. 1054.54 E(vib) ... 0.02 freq. 1064.31 E(vib) ... 0.02 freq. 1071.43 E(vib) ... 0.02 freq. 1075.94 E(vib) ... 0.02 freq. 1077.76 E(vib) ... 0.02 freq. 1080.71 E(vib) ... 0.02 freq. 1095.03 E(vib) ... 0.02 freq. 1113.44 E(vib) ... 0.01 freq. 1119.24 E(vib) ... 0.01 freq. 1121.01 E(vib) ... 0.01 freq. 1124.81 E(vib) ... 0.01 freq. 1141.35 E(vib) ... 0.01 freq. 1142.36 E(vib) ... 0.01 freq. 1143.43 E(vib) ... 0.01 freq. 1151.96 E(vib) ... 0.01 freq. 1153.94 E(vib) ... 0.01 freq. 1158.72 E(vib) ... 0.01 freq. 1159.05 E(vib) ... 0.01 freq. 1169.16 E(vib) ... 0.01 freq. 1185.65 E(vib) ... 0.01 freq. 1194.17 E(vib) ... 0.01 freq. 1205.53 E(vib) ... 0.01 freq. 1214.86 E(vib) ... 0.01 freq. 1221.32 E(vib) ... 0.01 freq. 1234.67 E(vib) ... 0.01 freq. 1246.79 E(vib) ... 0.01 freq. 1252.81 E(vib) ... 0.01 freq. 1268.37 E(vib) ... 0.01 freq. 1278.90 E(vib) ... 0.01 freq. 1286.43 E(vib) ... 0.01 freq. 1287.46 E(vib) ... 0.01 freq. 1293.76 E(vib) ... 0.01 freq. 1311.22 E(vib) ... 0.01 freq. 1315.92 E(vib) ... 0.01 freq. 1318.67 E(vib) ... 0.01 freq. 1331.22 E(vib) ... 0.01 freq. 1341.61 E(vib) ... 0.01 freq. 1342.60 E(vib) ... 0.01 freq. 1349.35 E(vib) ... 0.01 freq. 1367.82 E(vib) ... 0.01 freq. 1375.97 E(vib) ... 0.01 freq. 1380.48 E(vib) ... 0.01 freq. 1384.00 E(vib) ... 0.00 freq. 1387.98 E(vib) ... 0.00 freq. 1395.68 E(vib) ... 0.00 freq. 1421.62 E(vib) ... 0.00 freq. 1429.81 E(vib) ... 0.00 freq. 1431.78 E(vib) ... 0.00 freq. 1434.22 E(vib) ... 0.00 freq. 1435.86 E(vib) ... 0.00 freq. 1436.61 E(vib) ... 0.00 freq. 1437.94 E(vib) ... 0.00 freq. 1445.96 E(vib) ... 0.00 freq. 1448.05 E(vib) ... 0.00 freq. 1451.39 E(vib) ... 0.00 freq. 1454.71 E(vib) ... 0.00 freq. 1463.36 E(vib) ... 0.00 freq. 1467.01 E(vib) ... 0.00 freq. 1468.48 E(vib) ... 0.00 freq. 1472.41 E(vib) ... 0.00 freq. 1508.45 E(vib) ... 0.00 freq. 1512.50 E(vib) ... 0.00 freq. 1519.42 E(vib) ... 0.00 freq. 1632.77 E(vib) ... 0.00 freq. 1634.75 E(vib) ... 0.00 freq. 1641.23 E(vib) ... 0.00 freq. 1661.91 E(vib) ... 0.00 freq. 1663.64 E(vib) ... 0.00 freq. 1664.39 E(vib) ... 0.00 freq. 1843.37 E(vib) ... 0.00 freq. 1851.59 E(vib) ... 0.00 freq. 1867.04 E(vib) ... 0.00 freq. 3044.01 E(vib) ... 0.00 freq. 3053.99 E(vib) ... 0.00 freq. 3055.81 E(vib) ... 0.00 freq. 3069.60 E(vib) ... 0.00 freq. 3075.46 E(vib) ... 0.00 freq. 3079.37 E(vib) ... 0.00 freq. 3104.20 E(vib) ... 0.00 freq. 3120.20 E(vib) ... 0.00 freq. 3132.95 E(vib) ... 0.00 freq. 3140.44 E(vib) ... 0.00 freq. 3145.15 E(vib) ... 0.00 freq. 3151.87 E(vib) ... 0.00 freq. 3156.63 E(vib) ... 0.00 freq. 3159.08 E(vib) ... 0.00 freq. 3187.52 E(vib) ... 0.00 freq. 3201.94 E(vib) ... 0.00 freq. 3202.29 E(vib) ... 0.00 freq. 3210.97 E(vib) ... 0.00 freq. 3219.72 E(vib) ... 0.00 freq. 3221.42 E(vib) ... 0.00 freq. 3221.55 E(vib) ... 0.00 freq. 3226.76 E(vib) ... 0.00 freq. 3228.74 E(vib) ... 0.00 freq. 3230.48 E(vib) ... 0.00 freq. 3231.50 E(vib) ... 0.00 freq. 3239.75 E(vib) ... 0.00 freq. 3240.35 E(vib) ... 0.00 freq. 3240.62 E(vib) ... 0.00 freq. 3242.99 E(vib) ... 0.00 freq. 3733.45 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 ... -3068.75605487 Eh Zero point energy ... 0.56023087 Eh 351.55 kcal/mol Thermal vibrational correction ... 0.03090882 Eh 19.40 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 -3068.16208264 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03374136 Eh 21.17 kcal/mol Non-thermal (ZPE) correction 0.56023087 Eh 351.55 kcal/mol ----------------------------------------------------------------------- Total correction 0.59397223 Eh 372.72 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -3068.16208264 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -3068.16113843 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: 0.004202 0.003766 0.002558 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 ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.05386441 Eh 33.80 kcal/mol Rotational entropy ... 0.01754687 Eh 11.01 kcal/mol Translational entropy ... 0.02138128 Eh 13.42 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09382984 Eh 58.88 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -3068.16113843 Eh Total entropy correction ... -0.09382984 Eh -58.88 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -3068.25496827 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.50108660 Eh 314.44 kcal/mol Timings for individual modules: Sum of individual times ... 14238.271 sec (= 237.305 min) GTO integral calculation ... 2.676 sec (= 0.045 min) 0.0 % SCF iterations ... 100.142 sec (= 1.669 min) 0.7 % Analytical frequency calculation... 14135.452 sec (= 235.591 min) 99.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 3 hours 57 minutes 24 seconds 420 msec