***************** * 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 = 001_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(Me3NTB,CH3CN)]2++H Using O3LYP | 2> !UKS 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> * xyz 2 6 | 12> Fe 0.13277193011982 -0.10536143888486 -0.05868256257073 newGTO "def2-TZVPP" end | 13> O 0.10927889297976 -0.15112917883989 1.74761210109965 newGTO "def2-TZVP" end | 14> H 0.88580766466195 -0.14750994175043 2.31622039622308 newGTO "def2-TZVP" end | 15> N 2.32525467679968 -0.03744936828403 -0.13500152398874 newGTO "def2-TZVP" end | 16> N 0.22606452263167 1.91258994084213 -0.58121901444589 newGTO "def2-TZVP" end | 17> N -1.90104956355959 -0.14360884807026 -0.46710017813205 newGTO "def2-TZVP" end | 18> N 0.29306755080311 -2.09253709302293 -0.67580050121887 newGTO "def2-TZVP" end | 19> N 0.06525268149552 -0.04354850867679 -2.47758730033698 newGTO "def2-TZVP" end | 20> C -5.46031150651589 -0.32257347433534 -0.11005879048292 | 21> C -5.63373192835553 -0.34120734341952 1.26865279648282 | 22> C -4.39614244037012 -0.25025386972894 -3.06948622025172 | 23> C -4.1483851731437 -0.26207594887189 -0.57247076164024 | 24> C -4.53876092726654 -0.30384593523381 2.14825581280104 | 25> N -3.62609098861931 -0.23188055421926 -1.85032983371637 | 26> C 0.61008680787781 4.30587534923839 -3.26069300430086 | 27> C -3.04632908439583 -0.21526371971341 0.30003225980983 | 28> C -3.23147591255773 -0.24093974840397 1.68231868353968 | 29> C -2.28668747603845 -0.15144380642953 -1.72860691630075 | 30> C -1.35042321248809 -0.03569840293304 -2.87840049639472 | 31> C 0.74842105280153 1.19333206224005 -2.8545630498852 | 32> N 0.41673257736394 3.57379464591069 -2.03365872169782 | 33> C 0.43993119311004 2.24002536541975 -1.84382923581541 | 34> C 0.07056375438704 5.48380231131327 -0.4097263442942 | 35> C 0.18328488847883 4.15175974441226 -0.80073350502575 | 36> C -0.17030552025625 5.71795938909662 0.93836958901486 | 37> C 0.05947464130199 3.08959389143501 0.11315287048876 | 38> C 0.76084241739107 -1.25285267445265 -2.91875082506126 | 39> C -0.29683214043513 4.66296225058755 1.85860855869498 | 40> C -0.18864655815623 3.33618570723389 1.46361626203628 | 41> C 0.47654148741164 -2.35192702075078 -1.95875622548103 | 42> N 0.43373597075599 -3.67240415530358 -2.222245345076 | 43> C 0.59608956770924 -4.3377295966492 -3.49102960714207 | 44> C 0.12353918248542 -3.30463881694111 -0.045059309243 | 45> C -0.10519871240652 -3.62378104766791 1.29370957177468 | 46> C 0.21520229399366 -4.31532688204006 -1.01925369434102 | 47> C -0.23063414460414 -4.96871813961949 1.61503191661584 | 48> C 0.08567276634376 -5.66512696778193 -0.70193807585527 | 49> C -0.13819445012463 -5.97177224803435 0.63459767329181 | 50> H -6.31222184117657 -0.3483989392889 -0.79264740127239 | 51> H -6.64685814686159 -0.38546289082111 1.67861893024837 | 52> H -4.7226312134114 -0.32248654142137 3.22650731180605 | 53> H -2.37684233881029 -0.20968892470236 2.36031440227065 | 54> H -3.76975104132667 -0.5936283092817 -3.90347545961406 | 55> H -5.2371961522521 -0.94946836179918 -2.95350657653459 | 56> H -4.78997970013606 0.75397398911823 -3.298216382326 | 57> H -1.54353839325169 -0.84669557496163 -3.59982043257915 | 58> H -1.57614154693518 0.89754534352285 -3.42064216856934 | 59> H 0.49553285636091 1.51184319830913 -3.87953840019069 | 60> H 1.83526144150151 1.01209536415705 -2.83641899445928 | 61> H 0.61929557244693 3.61382688631523 -4.11282210912706 | 62> H -0.21458341751243 5.0231321217003 -3.39490385353945 | 63> H 1.56593833838282 4.85439106797074 -3.23238497717856 | 64> H 0.17334913970764 6.3051549317359 -1.12193402740081 | 65> H -0.26341816728278 6.7483856127741 1.29342360754711 | 66> H -0.48869240860636 4.895148453249 2.909993578257 | 67> H -0.2899788840018 2.51319177776264 2.17436857557293 | 68> H 1.84535380155403 -1.0583522046955 -2.90199830860092 | 69> H 0.50018293730376 -1.52485821325197 -3.95464181464752 | 70> H 0.59478446361324 -3.60052085644487 -4.30452557844384 | 71> H 1.54722208041116 -4.8945669343256 -3.51205695972542 | 72> H -0.23767064306027 -5.0399108541721 -3.64701248680981 | 73> H 0.1604095533735 -6.44662854212427 -1.46106249497853 | 74> H -0.24636404254489 -7.01906490428877 0.93137821692399 | 75> H -0.41006923511613 -5.25708094333955 2.65460674724028 | 76> H -0.18057326655952 -2.84075398455341 2.05139793806995 | 77> C 3.43099867923581 0.06745948609386 0.16411549025044 | 78> C 4.80843420960482 0.20202567698259 0.5518331766241 | 79> H 5.43335703373692 0.37050152037441 -0.34047589809527 | 80> H 4.91690242738695 1.0590530885684 1.23738437504805 | 81> H 5.14199342723182 -0.7168233466546 1.0623325401503 | 82> * | 83> | 84> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.132772 -0.105361 -0.058683 O 0.109279 -0.151129 1.747612 H 0.885808 -0.147510 2.316220 N 2.325255 -0.037449 -0.135002 N 0.226065 1.912590 -0.581219 N -1.901050 -0.143609 -0.467100 N 0.293068 -2.092537 -0.675801 N 0.065253 -0.043549 -2.477587 C -5.460312 -0.322573 -0.110059 C -5.633732 -0.341207 1.268653 C -4.396142 -0.250254 -3.069486 C -4.148385 -0.262076 -0.572471 C -4.538761 -0.303846 2.148256 N -3.626091 -0.231881 -1.850330 C 0.610087 4.305875 -3.260693 C -3.046329 -0.215264 0.300032 C -3.231476 -0.240940 1.682319 C -2.286687 -0.151444 -1.728607 C -1.350423 -0.035698 -2.878400 C 0.748421 1.193332 -2.854563 N 0.416733 3.573795 -2.033659 C 0.439931 2.240025 -1.843829 C 0.070564 5.483802 -0.409726 C 0.183285 4.151760 -0.800734 C -0.170306 5.717959 0.938370 C 0.059475 3.089594 0.113153 C 0.760842 -1.252853 -2.918751 C -0.296832 4.662962 1.858609 C -0.188647 3.336186 1.463616 C 0.476541 -2.351927 -1.958756 N 0.433736 -3.672404 -2.222245 C 0.596090 -4.337730 -3.491030 C 0.123539 -3.304639 -0.045059 C -0.105199 -3.623781 1.293710 C 0.215202 -4.315327 -1.019254 C -0.230634 -4.968718 1.615032 C 0.085673 -5.665127 -0.701938 C -0.138194 -5.971772 0.634598 H -6.312222 -0.348399 -0.792647 H -6.646858 -0.385463 1.678619 H -4.722631 -0.322487 3.226507 H -2.376842 -0.209689 2.360314 H -3.769751 -0.593628 -3.903475 H -5.237196 -0.949468 -2.953507 H -4.789980 0.753974 -3.298216 H -1.543538 -0.846696 -3.599820 H -1.576142 0.897545 -3.420642 H 0.495533 1.511843 -3.879538 H 1.835261 1.012095 -2.836419 H 0.619296 3.613827 -4.112822 H -0.214583 5.023132 -3.394904 H 1.565938 4.854391 -3.232385 H 0.173349 6.305155 -1.121934 H -0.263418 6.748386 1.293424 H -0.488692 4.895148 2.909994 H -0.289979 2.513192 2.174369 H 1.845354 -1.058352 -2.901998 H 0.500183 -1.524858 -3.954642 H 0.594784 -3.600521 -4.304526 H 1.547222 -4.894567 -3.512057 H -0.237671 -5.039911 -3.647012 H 0.160410 -6.446629 -1.461062 H -0.246364 -7.019065 0.931378 H -0.410069 -5.257081 2.654607 H -0.180573 -2.840754 2.051398 C 3.430999 0.067459 0.164115 C 4.808434 0.202026 0.551833 H 5.433357 0.370502 -0.340476 H 4.916902 1.059053 1.237384 H 5.141993 -0.716823 1.062333 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.250903 -0.199104 -0.110894 1 O 8.0000 0 15.999 0.206507 -0.285593 3.302508 2 H 1.0000 0 1.008 1.673934 -0.278753 4.377022 3 N 7.0000 0 14.007 4.394095 -0.070769 -0.255116 4 N 7.0000 0 14.007 0.427200 3.614271 -1.098345 5 N 7.0000 0 14.007 -3.592463 -0.271381 -0.882691 6 N 7.0000 0 14.007 0.553817 -3.954322 -1.277078 7 N 7.0000 0 14.007 0.123310 -0.082295 -4.681961 8 C 6.0000 0 12.011 -10.318493 -0.609576 -0.207981 9 C 6.0000 0 12.011 -10.646210 -0.644788 2.397406 10 C 6.0000 0 12.011 -8.307505 -0.472911 -5.800488 11 C 6.0000 0 12.011 -7.839312 -0.495252 -1.081813 12 C 6.0000 0 12.011 -8.577015 -0.574186 4.059615 13 N 7.0000 0 14.007 -6.852319 -0.438191 -3.496617 14 C 6.0000 0 12.011 1.152897 8.136925 -6.161817 15 C 6.0000 0 12.011 -5.756728 -0.406789 0.566979 16 C 6.0000 0 12.011 -6.106604 -0.455310 3.179122 17 C 6.0000 0 12.011 -4.321213 -0.286187 -3.266594 18 C 6.0000 0 12.011 -2.551930 -0.067460 -5.439389 19 C 6.0000 0 12.011 1.414311 2.255071 -5.394342 20 N 7.0000 0 14.007 0.787510 6.753493 -3.843058 21 C 6.0000 0 12.011 0.831349 4.233034 -3.484332 22 C 6.0000 0 12.011 0.133346 10.362885 -0.774271 23 C 6.0000 0 12.011 0.346358 7.845689 -1.513167 24 C 6.0000 0 12.011 -0.321831 10.805377 1.773262 25 C 6.0000 0 12.011 0.112391 5.838486 0.213828 26 C 6.0000 0 12.011 1.437784 -2.367548 -5.515640 27 C 6.0000 0 12.011 -0.560931 8.811722 3.512261 28 C 6.0000 0 12.011 -0.356490 6.304477 2.765834 29 C 6.0000 0 12.011 0.900533 -4.444498 -3.701513 30 N 7.0000 0 14.007 0.819642 -6.939838 -4.199435 31 C 6.0000 0 12.011 1.126446 -8.197121 -6.597090 32 C 6.0000 0 12.011 0.233455 -6.244862 -0.085150 33 C 6.0000 0 12.011 -0.198797 -6.847954 2.444757 34 C 6.0000 0 12.011 0.406673 -8.154786 -1.926110 35 C 6.0000 0 12.011 -0.435835 -9.389517 3.051968 36 C 6.0000 0 12.011 0.161898 -10.705538 -1.326471 37 C 6.0000 0 12.011 -0.261150 -11.285014 1.199216 38 H 1.0000 0 1.008 -11.928371 -0.658379 -1.497887 39 H 1.0000 0 1.008 -12.560742 -0.728419 3.172130 40 H 1.0000 0 1.008 -8.924480 -0.609411 6.097215 41 H 1.0000 0 1.008 -4.491581 -0.396255 4.460348 42 H 1.0000 0 1.008 -7.123797 -1.121795 -7.376500 43 H 1.0000 0 1.008 -9.896866 -1.794235 -5.581319 44 H 1.0000 0 1.008 -9.051750 1.424804 -6.232726 45 H 1.0000 0 1.008 -2.916865 -1.600023 -6.802675 46 H 1.0000 0 1.008 -2.978476 1.696115 -6.464077 47 H 1.0000 0 1.008 0.936421 2.856970 -7.331265 48 H 1.0000 0 1.008 3.468142 1.912583 -5.360055 49 H 1.0000 0 1.008 1.170299 6.829143 -7.772107 50 H 1.0000 0 1.008 -0.405504 9.492344 -6.415439 51 H 1.0000 0 1.008 2.959195 9.173470 -6.108322 52 H 1.0000 0 1.008 0.327582 11.915016 -2.120148 53 H 1.0000 0 1.008 -0.497788 12.752601 2.444216 54 H 1.0000 0 1.008 -0.923495 9.250490 5.499091 55 H 1.0000 0 1.008 -0.547981 4.749244 4.108961 56 H 1.0000 0 1.008 3.487213 -1.999996 -5.483982 57 H 1.0000 0 1.008 0.945209 -2.881564 -7.473190 58 H 1.0000 0 1.008 1.123980 -6.803998 -8.134374 59 H 1.0000 0 1.008 2.923826 -9.249391 -6.636826 60 H 1.0000 0 1.008 -0.449132 -9.524051 -6.891855 61 H 1.0000 0 1.008 0.303130 -12.182362 -2.761008 62 H 1.0000 0 1.008 -0.465561 -13.264110 1.760050 63 H 1.0000 0 1.008 -0.774919 -9.934443 5.016480 64 H 1.0000 0 1.008 -0.341234 -5.368247 3.876580 65 C 6.0000 0 12.011 6.483648 0.127480 0.310133 66 C 6.0000 0 12.011 9.086624 0.381773 1.042814 67 H 1.0000 0 1.008 10.267557 0.700146 -0.643406 68 H 1.0000 0 1.008 9.291599 2.001320 2.338318 69 H 1.0000 0 1.008 9.716959 -1.354600 2.007518 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.807027122325 0.00000000 0.00000000 H 2 1 0 0.962458012284 125.44797794 0.00000000 N 1 2 3 2.194861550917 92.78154617 359.59293145 N 1 2 3 2.086594263938 105.98583675 273.76932794 N 1 2 3 2.074776537645 100.57707069 179.95212001 N 1 2 3 2.086958628390 105.81094811 86.94950809 N 1 2 3 2.420636242326 177.65667883 181.61962977 C 6 1 2 3.581599149615 162.83225158 355.37988456 C 9 6 1 1.389700508679 102.91944614 5.57370083 C 9 6 1 3.145774410001 64.46218631 185.61328546 C 9 6 1 1.392348909524 13.67762830 186.94295578 C 10 9 6 1.405012040647 121.56644215 359.49858254 N 12 9 10 1.380806570499 131.65959097 179.84911124 C 5 1 2 3.613152228168 146.20736569 172.89419539 C 6 1 2 1.380323070451 134.82112870 358.52827733 C 13 10 9 1.389261928669 121.64019537 0.27104166 C 6 1 2 1.319157775461 118.35423680 181.49065750 C 8 1 2 1.471343290704 107.40910021 359.59967934 C 8 1 2 1.462430608956 105.43567142 119.20361154 N 15 5 1 1.441853371646 10.98749671 175.48740515 C 5 1 2 1.321793282294 119.07920649 170.80897758 C 21 15 22 2.530833558786 100.44060427 179.20810727 C 21 15 22 1.381537574023 124.73051861 179.10759188 C 23 21 15 1.389320045903 140.67199332 180.26418271 C 5 1 2 1.376678176939 134.03623961 347.81507938 C 8 1 2 1.463176989155 105.48163841 239.61676855 C 25 23 21 1.405655615432 121.62469328 359.81591200 C 28 25 23 1.388545653058 121.59466492 359.92191350 C 7 1 2 1.321711470192 118.98385935 187.16283810 N 30 7 1 1.347189181696 112.19750055 185.90119667 C 31 30 7 1.441814876124 128.37713473 180.34348738 C 7 1 2 1.376867788876 133.89380222 14.68381784 C 33 7 1 1.395161246872 131.38721166 353.25824112 C 31 30 7 1.381410696416 106.91097103 359.58154461 C 34 33 7 1.388466016240 117.28764465 180.14857645 C 35 31 30 1.392633250981 131.62356298 180.07301038 C 37 35 31 1.389415584790 116.62057032 180.26886185 H 9 6 1 1.091945687533 135.57575576 184.71894321 H 10 9 6 1.093826091723 119.20671757 179.46468749 H 13 10 9 1.093975342242 119.05236315 180.12551740 H 17 13 10 1.091353908673 121.99380867 179.87713629 H 11 9 6 1.098093913063 154.19477830 52.54843822 H 11 9 6 1.099874324615 68.13030040 140.01543962 H 11 9 6 1.102678043087 95.46612880 248.45698378 H 19 8 1 1.102477487482 110.05180645 233.16202666 H 19 8 1 1.102687030779 109.59852316 117.73642443 H 20 8 1 1.102713132430 112.13340504 199.37448177 H 20 8 1 1.101997267687 108.50451787 81.65694783 H 15 5 1 1.097788635244 99.14673211 5.02010181 H 15 5 1 1.101158848823 116.24693312 121.33896601 H 15 5 1 1.102416884153 113.74609810 249.43020287 H 23 21 15 1.091982026586 97.83274319 359.84424967 H 25 23 21 1.093851691755 119.24109108 179.78365051 H 28 25 23 1.093677856852 119.06524309 180.14516574 H 29 28 25 1.092133736960 121.84927040 180.23457724 H 27 8 1 1.101941932192 108.50646089 277.72630467 H 27 8 1 1.102270620131 112.01727386 159.95896132 H 32 31 30 1.097840664785 110.00298132 350.06206716 H 32 31 30 1.102344332278 110.30636712 110.37565573 H 32 31 30 1.101156331421 109.49045668 230.54214600 H 37 35 31 1.092062352498 121.92826461 0.55830031 H 38 37 35 1.093892709386 119.22318263 180.00642946 H 36 34 33 1.093647972039 119.35419024 179.97402264 H 34 33 7 1.092201613899 120.86410969 0.11898188 C 4 1 2 1.150281119926 162.55777334 346.75099043 C 66 4 1 1.437275792734 179.40218654 357.31228277 H 67 66 4 1.102328504011 109.83146654 200.88789849 H 67 66 4 1.102833525125 109.55469133 320.81292719 H 67 66 4 1.102794124061 109.67840189 80.74196331 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.414786377762 0.00000000 0.00000000 H 2 1 0 1.818782058616 125.44797794 0.00000000 N 1 2 3 4.147687233107 92.78154617 359.59293145 N 1 2 3 3.943091711453 105.98583675 273.76932794 N 1 2 3 3.920759445235 100.57707069 179.95212001 N 1 2 3 3.943780260481 105.81094811 86.94950809 N 1 2 3 4.574339567841 177.65667883 181.61962977 C 6 1 2 6.768241514258 162.83225158 355.37988456 C 9 6 1 2.626153369574 102.91944614 5.57370083 C 9 6 1 5.944652114000 64.46218631 185.61328546 C 9 6 1 2.631158121864 13.67762830 186.94295578 C 10 9 6 2.655087971685 121.56644215 359.49858254 N 12 9 10 2.609346262162 131.65959097 179.84911124 C 5 1 2 6.827868191405 146.20736569 172.89419539 C 6 1 2 2.608432579486 134.82112870 358.52827733 C 13 10 9 2.625324573467 121.64019537 0.27104166 C 6 1 2 2.492846923054 118.35423680 181.49065750 C 8 1 2 2.780435868414 107.40910021 359.59967934 C 8 1 2 2.763593340791 105.43567142 119.20361154 N 15 5 1 2.724707997681 10.98749671 175.48740515 C 5 1 2 2.497827309192 119.07920649 170.80897758 C 21 15 22 4.782582316643 100.44060427 179.20810727 C 21 15 22 2.610727658626 124.73051861 179.10759188 C 23 21 15 2.625434399123 140.67199332 180.26418271 C 5 1 2 2.601544728961 134.03623961 347.81507938 C 8 1 2 2.765003794959 105.48163841 239.61676855 C 25 23 21 2.656304151774 121.62469328 359.81591200 C 28 25 23 2.623971008726 121.59466492 359.92191350 C 7 1 2 2.497672706726 118.98385935 187.16283810 N 30 7 1 2.545818603986 112.19750055 185.90119667 C 31 30 7 2.724635251688 128.37713473 180.34348738 C 7 1 2 2.601903043594 133.89380222 14.68381784 C 33 7 1 2.636472669249 131.38721166 353.25824112 C 31 30 7 2.610487894695 106.91097103 359.58154461 C 34 33 7 2.623820516949 117.28764465 180.14857645 C 35 31 30 2.631695449346 131.62356298 180.07301038 C 37 35 31 2.625614941456 116.62057032 180.26886185 H 9 6 1 2.063478302553 135.57575576 184.71894321 H 10 9 6 2.067031751495 119.20671757 179.46468749 H 13 10 9 2.067313794099 119.05236315 180.12551740 H 17 13 10 2.062360002577 121.99380867 179.87713629 H 11 9 6 2.075096765015 154.19477830 52.54843822 H 11 9 6 2.078461255255 68.13030040 140.01543962 H 11 9 6 2.083759515324 95.46612880 248.45698378 H 19 8 1 2.083380520154 110.05180645 233.16202666 H 19 8 1 2.083776499598 109.59852316 117.73642443 H 20 8 1 2.083825824571 112.13340504 199.37448177 H 20 8 1 2.082473036257 108.50451787 81.65694783 H 15 5 1 2.074519873543 99.14673211 5.02010181 H 15 5 1 2.080888654219 116.24693312 121.33896601 H 15 5 1 2.083265996459 113.74609810 249.43020287 H 23 21 15 2.063546973412 97.83274319 359.84424967 H 25 23 21 2.067080128543 119.24109108 179.78365051 H 28 25 23 2.066751628184 119.06524309 180.14516574 H 29 28 25 2.063833664470 121.84927040 180.23457724 H 27 8 1 2.082368467326 108.50646089 277.72630467 H 27 8 1 2.082989597514 112.01727386 159.95896132 H 32 31 30 2.074618195125 110.00298132 350.06206716 H 32 31 30 2.083128893286 110.30636712 110.37565573 H 32 31 30 2.080883897019 109.49045668 230.54214600 H 37 35 31 2.063698767388 121.92826461 0.55830031 H 38 37 35 2.067157640632 119.22318263 180.00642946 H 36 34 33 2.066695154071 119.35419024 179.97402264 H 34 33 7 2.063961933295 120.86410969 0.11898188 C 4 1 2 2.173716293680 162.55777334 346.75099043 C 66 4 1 2.716057627183 179.40218654 357.31228277 H 67 66 4 2.083098982195 109.83146654 200.88789849 H 67 66 4 2.084053333793 109.55469133 320.81292719 H 67 66 4 2.083978876573 109.67840189 80.74196331 --------------------- 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 N : 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 12C basis set group => 5 Atom 13N basis set group => 6 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20N basis set group => 6 Atom 21C basis set group => 5 Atom 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28C basis set group => 5 Atom 29C basis set group => 5 Atom 30N basis set group => 6 Atom 31C basis set group => 5 Atom 32C basis set group => 5 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38H basis set group => 7 Atom 39H basis set group => 7 Atom 40H basis set group => 7 Atom 41H basis set group => 7 Atom 42H basis set group => 7 Atom 43H basis set group => 7 Atom 44H basis set group => 7 Atom 45H basis set group => 7 Atom 46H basis set group => 7 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 51H basis set group => 7 Atom 52H basis set group => 7 Atom 53H basis set group => 7 Atom 54H basis set group => 7 Atom 55H basis set group => 7 Atom 56H basis set group => 7 Atom 57H basis set group => 7 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 65C basis set group => 5 Atom 66C basis set group => 5 Atom 67H basis set group => 7 Atom 68H basis set group => 7 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 12C basis set group => 5 Atom 13N basis set group => 4 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20N basis set group => 4 Atom 21C basis set group => 5 Atom 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28C basis set group => 5 Atom 29C basis set group => 5 Atom 30N basis set group => 4 Atom 31C basis set group => 5 Atom 32C basis set group => 5 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 Atom 54H basis set group => 3 Atom 55H basis set group => 3 Atom 56H basis set group => 3 Atom 57H basis set group => 3 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 65C basis set group => 5 Atom 66C basis set group => 5 Atom 67H basis set group => 3 Atom 68H basis set group => 3 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 ... 669 # of primitive gaussian functions ... 1283 # of contracted shells ... 340 # of contracted basis functions ... 764 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1195 # of primitive gaussian functions ... 3263 # of contracted shells ... 748 # of contracted aux-basis functions ... 2292 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) 40589 of 57970 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.007 sec) Storage of shell pair data ... done ( 0.005 sec) Shell pair data done in ( 0.022 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.841 sec ( 0.031 min) One electron matrix time ... 0.556 sec ( 0.009 min) = 30.2% Schwartz matrix evaluation time ... 0.648 sec ( 0.011 min) = 35.2% Two index repulsion integral time ... 0.189 sec ( 0.003 min) = 10.3% Cholesky decomposition of V ... 0.394 sec ( 0.007 min) = 21.4% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 2292 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 001_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 6 Number of Electrons NEL .... 293 Basis Dimension Dim .... 764 Nuclear Repulsion ENuc .... 5314.4100008720 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 ... 1.731e-04 Time for diagonalization ... 0.176 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.096 sec Total time needed ... 0.274 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) ... 90882 ( 0.0 sec) # of grid points (after weights+screening) ... 78795 ( 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 ... 78795 Total number of batches ... 1261 Average number of points per batch ... 62 Average number of grid points per atom ... 1126 Average number of shells per batch ... 188.84 (55.54%) Average number of basis functions per batch ... 425.16 (55.65%) Average number of large shells per batch ... 113.28 (59.99%) Average number of large basis fcns per batch ... 265.62 (62.48%) Maximum spatial batch extension ... 13.30, 13.52, 18.76 au Average spatial batch extension ... 0.16, 0.15, 0.15 au Time for grid setup = 0.481 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 295.007088396 EX = -239.079779287 EC = -10.384778792 EX+EC = -249.464558079 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.4 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) ... 32914 ( 0.0 sec) # of grid points (after weights+screening) ... 29057 ( 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 ... 29057 Total number of batches ... 489 Average number of points per batch ... 59 Average number of grid points per atom ... 415 Average number of shells per batch ... 195.66 (57.55%) Average number of basis functions per batch ... 444.91 (58.23%) Average number of large shells per batch ... 121.56 (62.13%) Average number of large basis fcns per batch ... 286.50 (64.40%) Maximum spatial batch extension ... 15.76, 13.15, 14.59 au Average spatial batch extension ... 0.24, 0.21, 0.23 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.1 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) ... 41598 ( 0.0 sec) # of grid points (after weights+screening) ... 36581 ( 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 ... 36581 Total number of batches ... 599 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 192.36 (56.58%) Average number of basis functions per batch ... 435.18 (56.96%) Average number of large shells per batch ... 115.46 (60.02%) Average number of large basis fcns per batch ... 270.28 (62.11%) Maximum spatial batch extension ... 13.40, 13.15, 16.01 au Average spatial batch extension ... 0.19, 0.19, 0.20 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) ... 79064 ( 0.0 sec) # of grid points (after weights+screening) ... 68808 ( 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 ... 68808 Total number of batches ... 1107 Average number of points per batch ... 62 Average number of grid points per atom ... 983 Average number of shells per batch ... 190.83 (56.13%) Average number of basis functions per batch ... 430.04 (56.29%) Average number of large shells per batch ... 114.73 (60.12%) Average number of large basis fcns per batch ... 269.69 (62.71%) Maximum spatial batch extension ... 17.81, 13.15, 17.84 au Average spatial batch extension ... 0.17, 0.16, 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) Time for X-Grid setup = 1.714 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 ... 2202 GEPOL Volume ... 4220.4493 GEPOL Surface-area ... 1859.5099 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.3s) 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)**** 0 -2895.3543662237 0.000000000000 0.04531799 0.00025411 0.1904882 0.107591502 1 -2895.7991634529 -0.444797229150 0.04985761 0.00032453 0.1284888 0.076952928 2 -2896.0753021708 -0.276138717935 0.03577578 0.00037410 0.0897481 0.040174286 3 -2896.1665568793 -0.091254708491 0.04124320 0.00038826 0.0561298 0.021599034 4 -2896.1935806630 -0.027023783753 0.03721156 0.00019736 0.0242307 0.011688492 5 -2896.2111628768 -0.017582213726 0.04504638 0.00018410 0.0259766 0.011164586 6 -2896.2290453292 -0.017882452443 0.02833088 0.00020557 0.0156965 0.006895342 7 -2896.2403934564 -0.011348127214 0.01605128 0.00013623 0.0228683 0.009612208 8 -2896.2472425476 -0.006849091181 0.00740328 0.00010500 0.0079424 0.004867432 9 -2896.2498068028 -0.002564255198 0.00315685 0.00004781 0.0039561 0.002647409 10 -2896.2505963978 -0.000789595038 0.00166924 0.00002396 0.0026293 0.001497157 11 -2896.2509248389 -0.000328441046 0.00105930 0.00000936 0.0014114 0.000640164 12 -2896.2509548893 -0.000030050410 0.00103307 0.00000729 0.0008904 0.000480943 *** 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 13 -2896.25098778 -0.0000328887 0.000291 0.000291 0.000553 0.000004 *** Restarting incremental Fock matrix formation *** 14 -2896.25100278 -0.0000150004 0.000447 0.001515 0.001164 0.000008 15 -2896.25096407 0.0000387063 0.001280 0.001618 0.000841 0.000005 16 -2896.25100704 -0.0000429693 0.000385 0.002143 0.000857 0.000005 17 -2896.25098965 0.0000173920 0.001090 0.001556 0.000626 0.000004 18 -2896.25100877 -0.0000191243 0.000074 0.000205 0.000151 0.000001 19 -2896.25100790 0.0000008700 0.000170 0.000139 0.000111 0.000001 20 -2896.25100896 -0.0000010610 0.000010 0.000053 0.000025 0.000000 21 -2896.25100895 0.0000000129 0.000023 0.000039 0.000016 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 22 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) ... 350910 ( 0.0 sec) # of grid points (after weights+screening) ... 296364 ( 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 1.6 sec Total number of grid points ... 296364 Total number of batches ... 4665 Average number of points per batch ... 63 Average number of grid points per atom ... 4234 Average number of shells per batch ... 176.38 (51.88%) Average number of basis functions per batch ... 393.52 (51.51%) Average number of large shells per batch ... 101.68 (57.65%) Average number of large basis fcns per batch ... 236.69 (60.15%) Maximum spatial batch extension ... 15.24, 9.21, 14.23 au Average spatial batch extension ... 0.09, 0.09, 0.09 au Final grid set up in 2.3 sec Final integration ... done ( 1.8 sec) Change in XC energy ... 0.000272933 Integrated number of electrons ... 293.000039579 Previous integrated no of electrons ... 293.014010430 Old exchange energy = -32.069584216 Eh New exchange energy = -32.068604490 Eh Exchange energy change after final integration = 0.000979726 Eh Total energy after final integration = -2896.249756340 Eh Final COS-X integration done in = 21.046 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2896.24975634 Eh -78810.96254 eV Components: Nuclear Repulsion : 5314.41000087 Eh 144612.44808 eV Electronic Energy : -8210.65975721 Eh -223423.41062 eV One Electron Energy: -14487.44456942 Eh -394223.40866 eV Two Electron Energy: 6276.78481221 Eh 170799.99804 eV CPCM Dielectric : -0.22739128 Eh -6.18763 eV Virial components: Potential Energy : -5778.57213852 Eh -157242.94197 eV Kinetic Energy : 2882.32238218 Eh 78431.97942 eV Virial Ratio : 2.00483200 DFT components: N(Alpha) : 149.000010751832 electrons N(Beta) : 144.000028826680 electrons N(Total) : 293.000039578512 electrons E(X) : -240.428447187880 Eh E(C) : -12.100002129165 Eh E(XC) : -252.528449317045 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.03371936 Charge-correction : 0.00574677 Eh 0.15638 eV Free-energy (cav+disp) : 0.00771794 Eh 0.21002 eV Corrected G(solv) : -2896.23629163 Eh -78810.59615 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6652e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3307e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6372e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5748e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2618e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (001_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (001_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (001_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.759286 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.009286 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.489947 -6952.2349 1 1.0000 -29.992907 -816.1485 2 1.0000 -25.894457 -704.6240 3 1.0000 -25.890439 -704.5147 4 1.0000 -25.889342 -704.4848 5 1.0000 -18.947307 -515.5824 6 1.0000 -14.264287 -388.1510 7 1.0000 -14.264163 -388.1476 8 1.0000 -14.261377 -388.0718 9 1.0000 -14.238357 -387.4454 10 1.0000 -14.204442 -386.5225 11 1.0000 -14.204412 -386.5217 12 1.0000 -14.204047 -386.5118 13 1.0000 -14.201275 -386.4363 14 1.0000 -10.155506 -276.3454 15 1.0000 -10.155409 -276.3427 16 1.0000 -10.155213 -276.3374 17 1.0000 -10.137999 -275.8690 18 1.0000 -10.120232 -275.3855 19 1.0000 -10.119152 -275.3561 20 1.0000 -10.118815 -275.3469 21 1.0000 -10.104810 -274.9659 22 1.0000 -10.104589 -274.9598 23 1.0000 -10.103822 -274.9390 24 1.0000 -10.100159 -274.8393 25 1.0000 -10.100110 -274.8380 26 1.0000 -10.099357 -274.8175 27 1.0000 -10.093089 -274.6469 28 1.0000 -10.092928 -274.6425 29 1.0000 -10.091819 -274.6124 30 1.0000 -10.088797 -274.5301 31 1.0000 -10.067515 -273.9510 32 1.0000 -10.067430 -273.9487 33 1.0000 -10.066263 -273.9169 34 1.0000 -10.064333 -273.8644 35 1.0000 -10.064186 -273.8604 36 1.0000 -10.062504 -273.8147 37 1.0000 -10.061077 -273.7758 38 1.0000 -10.060976 -273.7731 39 1.0000 -10.059928 -273.7446 40 1.0000 -10.059407 -273.7304 41 1.0000 -10.059319 -273.7280 42 1.0000 -10.058118 -273.6953 43 1.0000 -3.587293 -97.6152 44 1.0000 -2.384638 -64.8893 45 1.0000 -2.375799 -64.6488 46 1.0000 -2.374931 -64.6252 47 1.0000 -1.038042 -28.2466 48 1.0000 -1.035575 -28.1794 49 1.0000 -1.034338 -28.1458 50 1.0000 -0.966856 -26.3095 51 1.0000 -0.950689 -25.8696 52 1.0000 -0.927805 -25.2469 53 1.0000 -0.908297 -24.7160 54 1.0000 -0.907882 -24.7047 55 1.0000 -0.906138 -24.6573 56 1.0000 -0.840683 -22.8761 57 1.0000 -0.838832 -22.8258 58 1.0000 -0.835743 -22.7417 59 1.0000 -0.784090 -21.3362 60 1.0000 -0.779298 -21.2058 61 1.0000 -0.758198 -20.6316 62 1.0000 -0.747953 -20.3528 63 1.0000 -0.740123 -20.1398 64 1.0000 -0.739009 -20.1095 65 1.0000 -0.735083 -20.0026 66 1.0000 -0.717941 -19.5362 67 1.0000 -0.717906 -19.5352 68 1.0000 -0.717551 -19.5255 69 1.0000 -0.703977 -19.1562 70 1.0000 -0.703042 -19.1307 71 1.0000 -0.661919 -18.0117 72 1.0000 -0.623805 -16.9746 73 1.0000 -0.622352 -16.9351 74 1.0000 -0.619897 -16.8683 75 1.0000 -0.607606 -16.5338 76 1.0000 -0.603640 -16.4259 77 1.0000 -0.593611 -16.1530 78 1.0000 -0.579470 -15.7682 79 1.0000 -0.577385 -15.7115 80 1.0000 -0.577028 -15.7017 81 1.0000 -0.539131 -14.6705 82 1.0000 -0.531460 -14.4618 83 1.0000 -0.528396 -14.3784 84 1.0000 -0.523387 -14.2421 85 1.0000 -0.522766 -14.2252 86 1.0000 -0.517843 -14.0912 87 1.0000 -0.515585 -14.0298 88 1.0000 -0.514008 -13.9869 89 1.0000 -0.507408 -13.8073 90 1.0000 -0.503541 -13.7021 91 1.0000 -0.492044 -13.3892 92 1.0000 -0.491086 -13.3631 93 1.0000 -0.485551 -13.2125 94 1.0000 -0.479560 -13.0495 95 1.0000 -0.474735 -12.9182 96 1.0000 -0.464350 -12.6356 97 1.0000 -0.461408 -12.5556 98 1.0000 -0.458797 -12.4845 99 1.0000 -0.454620 -12.3708 100 1.0000 -0.454132 -12.3576 101 1.0000 -0.447608 -12.1800 102 1.0000 -0.447439 -12.1754 103 1.0000 -0.440152 -11.9772 104 1.0000 -0.438963 -11.9448 105 1.0000 -0.438650 -11.9363 106 1.0000 -0.437584 -11.9073 107 1.0000 -0.436633 -11.8814 108 1.0000 -0.436472 -11.8770 109 1.0000 -0.434892 -11.8340 110 1.0000 -0.432277 -11.7629 111 1.0000 -0.427594 -11.6354 112 1.0000 -0.423619 -11.5273 113 1.0000 -0.423594 -11.5266 114 1.0000 -0.419479 -11.4146 115 1.0000 -0.412101 -11.2138 116 1.0000 -0.411234 -11.1903 117 1.0000 -0.406306 -11.0562 118 1.0000 -0.405815 -11.0428 119 1.0000 -0.403144 -10.9701 120 1.0000 -0.400657 -10.9024 121 1.0000 -0.396909 -10.8004 122 1.0000 -0.392206 -10.6725 123 1.0000 -0.373480 -10.1629 124 1.0000 -0.366608 -9.9759 125 1.0000 -0.364621 -9.9218 126 1.0000 -0.364167 -9.9095 127 1.0000 -0.363388 -9.8883 128 1.0000 -0.360266 -9.8033 129 1.0000 -0.357403 -9.7254 130 1.0000 -0.353305 -9.6139 131 1.0000 -0.351163 -9.5556 132 1.0000 -0.350357 -9.5337 133 1.0000 -0.344059 -9.3623 134 1.0000 -0.341128 -9.2826 135 1.0000 -0.339147 -9.2287 136 1.0000 -0.320052 -8.7091 137 1.0000 -0.319386 -8.6909 138 1.0000 -0.314806 -8.5663 139 1.0000 -0.304517 -8.2863 140 1.0000 -0.288580 -7.8527 141 1.0000 -0.276159 -7.5147 142 1.0000 -0.258267 -7.0278 143 1.0000 -0.249694 -6.7945 144 1.0000 -0.249133 -6.7793 145 1.0000 -0.248183 -6.7534 146 1.0000 -0.245738 -6.6869 147 1.0000 -0.245374 -6.6770 148 1.0000 -0.241742 -6.5781 149 0.0000 -0.069207 -1.8832 150 0.0000 -0.061634 -1.6771 151 0.0000 -0.055869 -1.5203 152 0.0000 -0.026010 -0.7078 153 0.0000 -0.024431 -0.6648 154 0.0000 -0.021705 -0.5906 155 0.0000 -0.020815 -0.5664 156 0.0000 -0.017789 -0.4841 157 0.0000 -0.012586 -0.3425 158 0.0000 -0.006434 -0.1751 159 0.0000 0.005423 0.1476 160 0.0000 0.010055 0.2736 161 0.0000 0.029932 0.8145 162 0.0000 0.043827 1.1926 163 0.0000 0.045171 1.2292 164 0.0000 0.046935 1.2772 165 0.0000 0.054089 1.4718 166 0.0000 0.058242 1.5848 167 0.0000 0.060295 1.6407 168 0.0000 0.065292 1.7767 169 0.0000 0.066608 1.8125 170 0.0000 0.073340 1.9957 171 0.0000 0.077513 2.1092 172 0.0000 0.084912 2.3106 173 0.0000 0.086826 2.3626 174 0.0000 0.092245 2.5101 175 0.0000 0.098243 2.6733 176 0.0000 0.102318 2.7842 177 0.0000 0.104408 2.8411 178 0.0000 0.110933 3.0186 179 0.0000 0.113800 3.0966 180 0.0000 0.114626 3.1191 181 0.0000 0.115877 3.1532 182 0.0000 0.118693 3.2298 183 0.0000 0.119348 3.2476 184 0.0000 0.120533 3.2799 185 0.0000 0.122519 3.3339 186 0.0000 0.126032 3.4295 187 0.0000 0.128191 3.4882 188 0.0000 0.131502 3.5784 189 0.0000 0.132189 3.5970 190 0.0000 0.132929 3.6172 191 0.0000 0.135616 3.6903 192 0.0000 0.138902 3.7797 193 0.0000 0.140847 3.8326 194 0.0000 0.141816 3.8590 195 0.0000 0.144831 3.9410 196 0.0000 0.147307 4.0084 197 0.0000 0.150527 4.0960 198 0.0000 0.156149 4.2490 199 0.0000 0.159093 4.3291 200 0.0000 0.161943 4.4067 201 0.0000 0.166451 4.5294 202 0.0000 0.171375 4.6634 203 0.0000 0.177174 4.8212 204 0.0000 0.183506 4.9935 205 0.0000 0.184920 5.0319 206 0.0000 0.193269 5.2591 207 0.0000 0.199398 5.4259 208 0.0000 0.207212 5.6385 209 0.0000 0.211616 5.7584 210 0.0000 0.216323 5.8865 211 0.0000 0.216958 5.9037 212 0.0000 0.228688 6.2229 213 0.0000 0.229250 6.2382 214 0.0000 0.232797 6.3347 215 0.0000 0.232828 6.3356 216 0.0000 0.235138 6.3984 217 0.0000 0.244038 6.6406 218 0.0000 0.250842 6.8258 219 0.0000 0.256090 6.9686 220 0.0000 0.263880 7.1805 221 0.0000 0.269528 7.3342 222 0.0000 0.272399 7.4123 223 0.0000 0.278649 7.5824 224 0.0000 0.284792 7.7496 225 0.0000 0.287908 7.8344 226 0.0000 0.291462 7.9311 227 0.0000 0.293645 7.9905 228 0.0000 0.298350 8.1185 229 0.0000 0.301013 8.1910 230 0.0000 0.305706 8.3187 231 0.0000 0.313622 8.5341 232 0.0000 0.322907 8.7868 233 0.0000 0.324676 8.8349 234 0.0000 0.325104 8.8465 235 0.0000 0.338654 9.2153 236 0.0000 0.341391 9.2897 237 0.0000 0.348264 9.4767 238 0.0000 0.350738 9.5441 239 0.0000 0.359496 9.7824 240 0.0000 0.362237 9.8570 241 0.0000 0.366415 9.9706 242 0.0000 0.369273 10.0484 243 0.0000 0.372033 10.1235 244 0.0000 0.373041 10.1510 245 0.0000 0.374483 10.1902 246 0.0000 0.378234 10.2923 247 0.0000 0.385420 10.4878 248 0.0000 0.389618 10.6020 249 0.0000 0.394777 10.7424 250 0.0000 0.397892 10.8272 251 0.0000 0.403113 10.9693 252 0.0000 0.405055 11.0221 253 0.0000 0.410915 11.1816 254 0.0000 0.417196 11.3525 255 0.0000 0.422331 11.4922 256 0.0000 0.424108 11.5406 257 0.0000 0.430961 11.7271 258 0.0000 0.432904 11.7799 259 0.0000 0.442969 12.0538 260 0.0000 0.444343 12.0912 261 0.0000 0.445386 12.1196 262 0.0000 0.446337 12.1454 263 0.0000 0.448776 12.2118 264 0.0000 0.449570 12.2334 265 0.0000 0.453412 12.3380 266 0.0000 0.453955 12.3528 267 0.0000 0.456884 12.4324 268 0.0000 0.462754 12.5922 269 0.0000 0.464686 12.6448 270 0.0000 0.466938 12.7060 271 0.0000 0.467829 12.7303 272 0.0000 0.478919 13.0321 273 0.0000 0.482674 13.1342 274 0.0000 0.489788 13.3278 275 0.0000 0.490315 13.3422 276 0.0000 0.492957 13.4140 277 0.0000 0.495663 13.4877 278 0.0000 0.502472 13.6730 279 0.0000 0.503569 13.7028 280 0.0000 0.507149 13.8002 281 0.0000 0.515484 14.0270 282 0.0000 0.519996 14.1498 283 0.0000 0.521951 14.2030 284 0.0000 0.526208 14.3188 285 0.0000 0.528671 14.3859 286 0.0000 0.532622 14.4934 287 0.0000 0.541001 14.7214 288 0.0000 0.542966 14.7748 289 0.0000 0.547478 14.8976 290 0.0000 0.552308 15.0291 291 0.0000 0.552970 15.0471 292 0.0000 0.558205 15.1895 293 0.0000 0.562159 15.2971 294 0.0000 0.564695 15.3661 295 0.0000 0.570106 15.5134 296 0.0000 0.574922 15.6444 297 0.0000 0.581543 15.8246 298 0.0000 0.587262 15.9802 299 0.0000 0.592412 16.1204 300 0.0000 0.593978 16.1630 301 0.0000 0.596219 16.2240 302 0.0000 0.600502 16.3405 303 0.0000 0.603727 16.4282 304 0.0000 0.607758 16.5379 305 0.0000 0.609726 16.5915 306 0.0000 0.613991 16.7075 307 0.0000 0.616090 16.7647 308 0.0000 0.617242 16.7960 309 0.0000 0.620476 16.8840 310 0.0000 0.622124 16.9289 311 0.0000 0.623050 16.9540 312 0.0000 0.625898 17.0315 313 0.0000 0.631625 17.1874 314 0.0000 0.633238 17.2313 315 0.0000 0.634899 17.2765 316 0.0000 0.638585 17.3768 317 0.0000 0.639533 17.4026 318 0.0000 0.644119 17.5274 319 0.0000 0.647950 17.6316 320 0.0000 0.649357 17.6699 321 0.0000 0.650371 17.6975 322 0.0000 0.651121 17.7179 323 0.0000 0.654651 17.8140 324 0.0000 0.655561 17.8387 325 0.0000 0.657682 17.8964 326 0.0000 0.659144 17.9362 327 0.0000 0.662632 18.0311 328 0.0000 0.665875 18.1194 329 0.0000 0.667850 18.1731 330 0.0000 0.670388 18.2422 331 0.0000 0.671176 18.2636 332 0.0000 0.674591 18.3565 333 0.0000 0.677575 18.4377 334 0.0000 0.679981 18.5032 335 0.0000 0.681864 18.5545 336 0.0000 0.684204 18.6181 337 0.0000 0.690959 18.8020 338 0.0000 0.694534 18.8992 339 0.0000 0.698125 18.9969 340 0.0000 0.698694 19.0124 341 0.0000 0.704080 19.1590 342 0.0000 0.704913 19.1817 343 0.0000 0.708142 19.2695 344 0.0000 0.708693 19.2845 345 0.0000 0.713783 19.4230 346 0.0000 0.717062 19.5123 347 0.0000 0.721608 19.6360 348 0.0000 0.724819 19.7233 349 0.0000 0.726752 19.7759 350 0.0000 0.731857 19.9148 351 0.0000 0.735129 20.0039 352 0.0000 0.738095 20.0846 353 0.0000 0.745838 20.2953 354 0.0000 0.747559 20.3421 355 0.0000 0.749942 20.4070 356 0.0000 0.751023 20.4364 357 0.0000 0.755223 20.5507 358 0.0000 0.764707 20.8087 359 0.0000 0.769677 20.9440 360 0.0000 0.769835 20.9483 361 0.0000 0.770865 20.9763 362 0.0000 0.777017 21.1437 363 0.0000 0.779907 21.2224 364 0.0000 0.781201 21.2576 365 0.0000 0.793858 21.6020 366 0.0000 0.796328 21.6692 367 0.0000 0.806150 21.9364 368 0.0000 0.811473 22.0813 369 0.0000 0.819097 22.2888 370 0.0000 0.821436 22.3524 371 0.0000 0.828054 22.5325 372 0.0000 0.828730 22.5509 373 0.0000 0.846631 23.0380 374 0.0000 0.848684 23.0939 375 0.0000 0.857792 23.3417 376 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174.7193 739 0.0000 6.438698 175.2059 740 0.0000 6.795821 184.9237 741 0.0000 6.980548 189.9504 742 0.0000 8.425405 229.2669 743 0.0000 8.431161 229.4236 744 0.0000 8.432998 229.4735 745 0.0000 8.435260 229.5351 746 0.0000 8.457265 230.1339 747 0.0000 8.468641 230.4434 748 0.0000 8.477415 230.6822 749 0.0000 8.495086 231.1630 750 0.0000 8.552797 232.7334 751 0.0000 9.152098 249.0412 752 0.0000 9.224596 251.0140 753 0.0000 9.231071 251.1902 754 0.0000 9.326613 253.7901 755 0.0000 9.401492 255.8276 756 0.0000 9.419918 256.3290 757 0.0000 9.589898 260.9544 758 0.0000 31.853939 866.7898 759 0.0000 31.961786 869.7244 760 0.0000 32.025033 871.4455 761 0.0000 32.027271 871.5064 762 0.0000 32.177740 875.6008 763 0.0000 43.805057 1191.9962 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.627992 4.148612 1 O : -0.651175 0.376749 2 H : 0.354742 0.009669 3 N : -0.387414 0.036719 4 N : -0.409166 0.091531 5 N : -0.385650 0.084916 6 N : -0.422791 0.090889 7 N : -0.906559 0.052084 8 C : -0.198512 0.001713 9 C : -0.080795 0.002213 10 C : -0.202050 0.000426 11 C : 0.188128 0.005538 12 C : -0.074093 -0.000595 13 N : -0.241557 0.010607 14 C : -0.206580 0.000674 15 C : 0.207626 -0.000785 16 C : -0.157196 0.005964 17 C : 0.240707 0.006534 18 C : 0.191500 0.001491 19 C : 0.198501 0.000352 20 N : -0.233775 0.008228 21 C : 0.230919 0.005023 22 C : -0.194017 0.000840 23 C : 0.181490 0.006314 24 C : -0.081292 0.003256 25 C : 0.236670 -0.002303 26 C : 0.226868 0.000276 27 C : -0.073414 -0.001459 28 C : -0.165523 0.006953 29 C : 0.228819 0.005086 30 N : -0.233522 0.008445 31 C : -0.206394 0.000666 32 C : 0.240992 -0.001989 33 C : -0.164963 0.006794 34 C : 0.182506 0.006155 35 C : -0.071650 -0.001340 36 C : -0.195853 0.000923 37 C : -0.084147 0.003062 38 H : 0.096497 0.000555 39 H : 0.103983 -0.000144 40 H : 0.104235 -0.000031 41 H : 0.115184 -0.000073 42 H : 0.179263 0.000102 43 H : 0.177964 0.000497 44 H : 0.169841 0.000894 45 H : 0.179835 0.001306 46 H : 0.176029 0.000868 47 H : 0.158902 0.001593 48 H : 0.162856 0.000014 49 H : 0.178987 0.000058 50 H : 0.176253 0.000497 51 H : 0.173224 0.000619 52 H : 0.098550 0.000585 53 H : 0.106175 -0.000196 54 H : 0.102928 0.000025 55 H : 0.116665 -0.000212 56 H : 0.161517 0.000018 57 H : 0.155969 0.001614 58 H : 0.180272 0.000053 59 H : 0.172632 0.000618 60 H : 0.175669 0.000522 61 H : 0.099650 0.000583 62 H : 0.107308 -0.000185 63 H : 0.101124 0.000019 64 H : 0.117349 -0.000167 65 C : 0.228755 0.007872 66 C : -0.205929 0.001144 67 H : 0.205232 0.000269 68 H : 0.207450 0.000403 69 H : 0.206264 0.000049 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.702406 s : 6.702406 pz : 4.148446 p : 12.548728 px : 4.153803 py : 4.246479 dz2 : 1.277443 d : 6.110544 dxz : 1.139408 dyz : 1.286669 dx2y2 : 1.313889 dxy : 1.093135 f0 : 0.002941 f : 0.010274 f+1 : 0.001595 f-1 : 0.001693 f+2 : 0.000903 f-2 : 0.000157 f+3 : 0.001534 f-3 : 0.001450 g0 : 0.000018 g : 0.000057 g+1 : 0.000008 g-1 : 0.000011 g+2 : 0.000004 g-2 : 0.000000 g+3 : 0.000002 g-3 : 0.000003 g+4 : 0.000007 g-4 : 0.000003 1 O s : 3.820917 s : 3.820917 pz : 1.542457 p : 4.814162 px : 1.537621 py : 1.734084 dz2 : 0.003102 d : 0.014859 dxz : 0.005782 dyz : 0.001679 dx2y2 : 0.003408 dxy : 0.000889 f0 : 0.000276 f : 0.001236 f+1 : 0.000243 f-1 : 0.000157 f+2 : 0.000369 f-2 : 0.000039 f+3 : 0.000124 f-3 : 0.000027 2 H s : 0.595880 s : 0.595880 pz : 0.017242 p : 0.049378 px : 0.017393 py : 0.014743 3 N s : 3.835293 s : 3.835293 pz : 1.192222 p : 3.505510 px : 1.147108 py : 1.166181 dz2 : 0.004690 d : 0.041244 dxz : 0.013310 dyz : 0.001584 dx2y2 : 0.005765 dxy : 0.015895 f0 : 0.000482 f : 0.005367 f+1 : 0.000975 f-1 : 0.000059 f+2 : 0.001030 f-2 : 0.000283 f+3 : 0.000977 f-3 : 0.001562 4 N s : 3.654652 s : 3.654652 pz : 1.060311 p : 3.688186 px : 1.362102 py : 1.265774 dz2 : 0.012356 d : 0.062028 dxz : 0.014258 dyz : 0.012699 dx2y2 : 0.010292 dxy : 0.012423 f0 : 0.000703 f : 0.004300 f+1 : 0.000756 f-1 : 0.000836 f+2 : 0.000535 f-2 : 0.000389 f+3 : 0.000554 f-3 : 0.000527 5 N s : 3.669185 s : 3.669185 pz : 1.044997 p : 3.650419 px : 1.230379 py : 1.375043 dz2 : 0.011819 d : 0.061742 dxz : 0.011975 dyz : 0.015702 dx2y2 : 0.009919 dxy : 0.012327 f0 : 0.000667 f : 0.004304 f+1 : 0.000877 f-1 : 0.000792 f+2 : 0.000496 f-2 : 0.000411 f+3 : 0.000512 f-3 : 0.000550 6 N s : 3.657058 s : 3.657058 pz : 1.076575 p : 3.699404 px : 1.362266 py : 1.260563 dz2 : 0.012021 d : 0.062038 dxz : 0.014443 dyz : 0.013026 dx2y2 : 0.010080 dxy : 0.012468 f0 : 0.000728 f : 0.004292 f+1 : 0.000801 f-1 : 0.000813 f+2 : 0.000503 f-2 : 0.000318 f+3 : 0.000585 f-3 : 0.000543 7 N s : 3.606848 s : 3.606848 pz : 1.621289 p : 4.211876 px : 1.393038 py : 1.197550 dz2 : 0.007966 d : 0.084273 dxz : 0.015206 dyz : 0.017996 dx2y2 : 0.021916 dxy : 0.021189 f0 : 0.000494 f : 0.003561 f+1 : 0.000435 f-1 : 0.000590 f+2 : 0.000380 f-2 : 0.000339 f+3 : 0.000359 f-3 : 0.000963 8 C s : 3.372200 s : 3.372200 pz : 0.868682 p : 2.790978 px : 0.905111 py : 1.017185 dz2 : 0.007256 d : 0.035334 dxz : 0.013473 dyz : 0.005092 dx2y2 : 0.005158 dxy : 0.004354 9 C s : 3.201940 s : 3.201940 pz : 0.947178 p : 2.843010 px : 0.905652 py : 0.990180 dz2 : 0.009530 d : 0.035845 dxz : 0.011568 dyz : 0.006448 dx2y2 : 0.005609 dxy : 0.002690 10 C s : 3.129425 s : 3.129425 pz : 0.881781 p : 3.031010 px : 1.027949 py : 1.121280 dz2 : 0.009208 d : 0.041614 dxz : 0.012495 dyz : 0.006425 dx2y2 : 0.004286 dxy : 0.009200 11 C s : 2.973005 s : 2.973005 pz : 0.847414 p : 2.780983 px : 0.897906 py : 1.035663 dz2 : 0.013870 d : 0.057885 dxz : 0.017945 dyz : 0.010544 dx2y2 : 0.006510 dxy : 0.009015 12 C s : 3.201575 s : 3.201575 pz : 0.880416 p : 2.836945 px : 0.955278 py : 1.001251 dz2 : 0.011283 d : 0.035574 dxz : 0.010038 dyz : 0.002208 dx2y2 : 0.005359 dxy : 0.006686 13 N s : 3.415360 s : 3.415360 pz : 1.145934 p : 3.793385 px : 1.137717 py : 1.509734 dz2 : 0.009115 d : 0.032812 dxz : 0.008181 dyz : 0.005362 dx2y2 : 0.004264 dxy : 0.005889 14 C s : 3.131871 s : 3.131871 pz : 0.876044 p : 3.033119 px : 1.116246 py : 1.040829 dz2 : 0.010053 d : 0.041590 dxz : 0.004854 dyz : 0.012696 dx2y2 : 0.003623 dxy : 0.010365 15 C s : 2.956943 s : 2.956943 pz : 0.801091 p : 2.776195 px : 0.954913 py : 1.020190 dz2 : 0.012449 d : 0.059236 dxz : 0.022080 dyz : 0.009211 dx2y2 : 0.006877 dxy : 0.008620 16 C s : 3.333746 s : 3.333746 pz : 0.979028 p : 2.788004 px : 0.816874 py : 0.992103 dz2 : 0.008758 d : 0.035446 dxz : 0.012243 dyz : 0.005160 dx2y2 : 0.005060 dxy : 0.004224 17 C s : 2.963327 s : 2.963327 pz : 0.977389 p : 2.714969 px : 0.818523 py : 0.919057 dz2 : 0.021548 d : 0.080997 dxz : 0.022403 dyz : 0.012155 dx2y2 : 0.010702 dxy : 0.014188 18 C s : 2.724139 s : 2.724139 pz : 1.110755 p : 3.035968 px : 0.825269 py : 1.099943 dz2 : 0.005050 d : 0.048394 dxz : 0.014343 dyz : 0.009898 dx2y2 : 0.012935 dxy : 0.006168 19 C s : 2.834556 s : 2.834556 pz : 1.039454 p : 2.916477 px : 1.056590 py : 0.820434 dz2 : 0.010663 d : 0.050466 dxz : 0.004057 dyz : 0.014506 dx2y2 : 0.011750 dxy : 0.009490 20 N s : 3.414915 s : 3.414915 pz : 1.155633 p : 3.785946 px : 1.494164 py : 1.136149 dz2 : 0.008838 d : 0.032914 dxz : 0.005235 dyz : 0.008454 dx2y2 : 0.004297 dxy : 0.006090 21 C s : 2.949001 s : 2.949001 pz : 0.997156 p : 2.739598 px : 0.915602 py : 0.826839 dz2 : 0.021722 d : 0.080482 dxz : 0.010966 dyz : 0.022132 dx2y2 : 0.011051 dxy : 0.014612 22 C s : 3.372355 s : 3.372355 pz : 0.861374 p : 2.786319 px : 1.010802 py : 0.914143 dz2 : 0.007389 d : 0.035342 dxz : 0.004792 dyz : 0.013032 dx2y2 : 0.005333 dxy : 0.004796 23 C s : 2.976803 s : 2.976803 pz : 0.867893 p : 2.784022 px : 1.028980 py : 0.887149 dz2 : 0.012962 d : 0.057685 dxz : 0.009870 dyz : 0.018438 dx2y2 : 0.006914 dxy : 0.009500 24 C s : 3.202147 s : 3.202147 pz : 0.949758 p : 2.843350 px : 0.988686 py : 0.904906 dz2 : 0.009724 d : 0.035795 dxz : 0.006391 dyz : 0.010917 dx2y2 : 0.005922 dxy : 0.002841 25 C s : 2.941096 s : 2.941096 pz : 0.806440 p : 2.762683 px : 1.008389 py : 0.947854 dz2 : 0.012333 d : 0.059552 dxz : 0.008746 dyz : 0.021606 dx2y2 : 0.007538 dxy : 0.009328 26 C s : 2.807179 s : 2.807179 pz : 1.035244 p : 2.915605 px : 1.052214 py : 0.828147 dz2 : 0.011041 d : 0.050347 dxz : 0.004172 dyz : 0.013856 dx2y2 : 0.011713 dxy : 0.009566 27 C s : 3.202211 s : 3.202211 pz : 0.886327 p : 2.835615 px : 0.993397 py : 0.955890 dz2 : 0.010450 d : 0.035589 dxz : 0.002742 dyz : 0.010218 dx2y2 : 0.005436 dxy : 0.006742 28 C s : 3.334460 s : 3.334460 pz : 0.968480 p : 2.795631 px : 0.994257 py : 0.832894 dz2 : 0.008329 d : 0.035432 dxz : 0.004908 dyz : 0.012460 dx2y2 : 0.005131 dxy : 0.004605 29 C s : 2.941446 s : 2.941446 pz : 0.998075 p : 2.749159 px : 0.914625 py : 0.836458 dz2 : 0.021890 d : 0.080577 dxz : 0.011450 dyz : 0.022398 dx2y2 : 0.010718 dxy : 0.014121 30 N s : 3.415237 s : 3.415237 pz : 1.151814 p : 3.785352 px : 1.495211 py : 1.138328 dz2 : 0.008666 d : 0.032932 dxz : 0.005289 dyz : 0.008816 dx2y2 : 0.004115 dxy : 0.006047 31 C s : 3.131282 s : 3.131282 pz : 0.859352 p : 3.033519 px : 1.117252 py : 1.056915 dz2 : 0.010679 d : 0.041593 dxz : 0.005198 dyz : 0.012237 dx2y2 : 0.003508 dxy : 0.009971 32 C s : 2.937721 s : 2.937721 pz : 0.811637 p : 2.761744 px : 1.009851 py : 0.940255 dz2 : 0.012282 d : 0.059543 dxz : 0.008541 dyz : 0.021411 dx2y2 : 0.007809 dxy : 0.009500 33 C s : 3.332112 s : 3.332112 pz : 0.957837 p : 2.797427 px : 0.995180 py : 0.844411 dz2 : 0.008121 d : 0.035424 dxz : 0.004677 dyz : 0.012900 dx2y2 : 0.004971 dxy : 0.004755 34 C s : 2.978157 s : 2.978157 pz : 0.879587 p : 2.781647 px : 1.029512 py : 0.872548 dz2 : 0.012112 d : 0.057691 dxz : 0.009623 dyz : 0.019275 dx2y2 : 0.006946 dxy : 0.009736 35 C s : 3.203347 s : 3.203347 pz : 0.886069 p : 2.832706 px : 0.993472 py : 0.953165 dz2 : 0.010240 d : 0.035596 dxz : 0.002787 dyz : 0.010598 dx2y2 : 0.005342 dxy : 0.006630 36 C s : 3.370248 s : 3.370248 pz : 0.851289 p : 2.790251 px : 1.012269 py : 0.926693 dz2 : 0.007697 d : 0.035353 dxz : 0.004569 dyz : 0.012772 dx2y2 : 0.005356 dxy : 0.004960 37 C s : 3.203020 s : 3.203020 pz : 0.953352 p : 2.845335 px : 0.988825 py : 0.903159 dz2 : 0.010051 d : 0.035792 dxz : 0.006556 dyz : 0.010492 dx2y2 : 0.005983 dxy : 0.002710 38 H s : 0.903503 s : 0.903503 39 H s : 0.896017 s : 0.896017 40 H s : 0.895765 s : 0.895765 41 H s : 0.884816 s : 0.884816 42 H s : 0.820737 s : 0.820737 43 H s : 0.822036 s : 0.822036 44 H s : 0.830159 s : 0.830159 45 H s : 0.820165 s : 0.820165 46 H s : 0.823971 s : 0.823971 47 H s : 0.841098 s : 0.841098 48 H s : 0.837144 s : 0.837144 49 H s : 0.821013 s : 0.821013 50 H s : 0.823747 s : 0.823747 51 H s : 0.826776 s : 0.826776 52 H s : 0.901450 s : 0.901450 53 H s : 0.893825 s : 0.893825 54 H s : 0.897072 s : 0.897072 55 H s : 0.883335 s : 0.883335 56 H s : 0.838483 s : 0.838483 57 H s : 0.844031 s : 0.844031 58 H s : 0.819728 s : 0.819728 59 H s : 0.827368 s : 0.827368 60 H s : 0.824331 s : 0.824331 61 H s : 0.900350 s : 0.900350 62 H s : 0.892692 s : 0.892692 63 H s : 0.898876 s : 0.898876 64 H s : 0.882651 s : 0.882651 65 C s : 3.018527 s : 3.018527 pz : 0.848999 p : 2.699823 px : 0.997124 py : 0.853700 dz2 : 0.005734 d : 0.052894 dxz : 0.016623 dyz : 0.001770 dx2y2 : 0.012541 dxy : 0.016227 66 C s : 2.994389 s : 2.994389 pz : 1.107592 p : 3.181592 px : 0.954217 py : 1.119783 dz2 : 0.004021 d : 0.029948 dxz : 0.006681 dyz : 0.006624 dx2y2 : 0.009237 dxy : 0.003385 67 H s : 0.794768 s : 0.794768 68 H s : 0.792550 s : 0.792550 69 H s : 0.793736 s : 0.793736 SPIN 0 Fes : 0.063233 s : 0.063233 pz : 0.017655 p : 0.024313 px : 0.006970 py : -0.000312 dz2 : 0.736582 d : 4.060640 dxz : 0.890343 dyz : 0.767030 dx2y2 : 0.766438 dxy : 0.900247 f0 : -0.000039 f : 0.000423 f+1 : 0.000092 f-1 : 0.000222 f+2 : 0.000084 f-2 : -0.000000 f+3 : 0.000029 f-3 : 0.000035 g0 : 0.000001 g : 0.000002 g+1 : 0.000001 g-1 : -0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 1 O s : 0.014057 s : 0.014057 pz : 0.110797 p : 0.360682 px : 0.064965 py : 0.184921 dz2 : 0.000905 d : 0.001976 dxz : 0.000641 dyz : 0.000202 dx2y2 : 0.000091 dxy : 0.000137 f0 : 0.000031 f : 0.000034 f+1 : 0.000039 f-1 : -0.000009 f+2 : -0.000019 f-2 : 0.000005 f+3 : -0.000012 f-3 : -0.000002 2 H s : 0.007074 s : 0.007074 pz : 0.000773 p : 0.002594 px : 0.000263 py : 0.001558 3 N s : 0.020574 s : 0.020574 pz : 0.004634 p : 0.014857 px : 0.005301 py : 0.004921 dz2 : 0.000292 d : 0.001289 dxz : 0.000262 dyz : -0.000036 dx2y2 : 0.000596 dxy : 0.000176 f0 : -0.000000 f : -0.000002 f+1 : 0.000004 f-1 : -0.000000 f+2 : -0.000002 f-2 : 0.000004 f+3 : 0.000000 f-3 : -0.000007 4 N s : 0.022580 s : 0.022580 pz : 0.009368 p : 0.066265 px : 0.015650 py : 0.041246 dz2 : 0.000037 d : 0.002629 dxz : 0.000287 dyz : 0.000856 dx2y2 : 0.000870 dxy : 0.000579 f0 : 0.000002 f : 0.000057 f+1 : 0.000007 f-1 : 0.000032 f+2 : 0.000005 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000002 5 N s : 0.019868 s : 0.019868 pz : 0.004918 p : 0.061847 px : 0.040809 py : 0.016120 dz2 : 0.000208 d : 0.003128 dxz : 0.000855 dyz : 0.000320 dx2y2 : 0.001117 dxy : 0.000628 f0 : 0.000005 f : 0.000073 f+1 : 0.000041 f-1 : 0.000010 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000003 f-3 : 0.000003 6 N s : 0.022254 s : 0.022254 pz : 0.010937 p : 0.065949 px : 0.015334 py : 0.039679 dz2 : 0.000007 d : 0.002628 dxz : 0.000331 dyz : 0.000943 dx2y2 : 0.000792 dxy : 0.000555 f0 : 0.000003 f : 0.000058 f+1 : 0.000008 f-1 : 0.000032 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000003 7 N s : 0.001000 s : 0.001000 pz : 0.046294 p : 0.050191 px : 0.002160 py : 0.001737 dz2 : 0.000783 d : 0.000903 dxz : 0.000088 dyz : -0.000024 dx2y2 : 0.000023 dxy : 0.000034 f0 : 0.000010 f : -0.000010 f+1 : -0.000008 f-1 : -0.000011 f+2 : 0.000001 f-2 : -0.000000 f+3 : -0.000003 f-3 : 0.000001 8 C s : 0.000131 s : 0.000131 pz : -0.000056 p : 0.001515 px : 0.000507 py : 0.001064 dz2 : 0.000007 d : 0.000067 dxz : 0.000030 dyz : 0.000018 dx2y2 : 0.000006 dxy : 0.000006 9 C s : 0.000197 s : 0.000197 pz : 0.000015 p : 0.002009 px : 0.000089 py : 0.001904 dz2 : -0.000001 d : 0.000007 dxz : 0.000000 dyz : 0.000012 dx2y2 : -0.000003 dxy : -0.000002 10 C s : -0.000092 s : -0.000092 pz : 0.000287 p : 0.000422 px : 0.000142 py : -0.000007 dz2 : 0.000010 d : 0.000096 dxz : 0.000003 dyz : 0.000046 dx2y2 : 0.000003 dxy : 0.000034 11 C s : 0.001361 s : 0.001361 pz : 0.001076 p : 0.004024 px : 0.001962 py : 0.000986 dz2 : 0.000039 d : 0.000153 dxz : 0.000017 dyz : 0.000063 dx2y2 : 0.000047 dxy : -0.000013 12 C s : -0.000215 s : -0.000215 pz : -0.000065 p : -0.000415 px : -0.000135 py : -0.000214 dz2 : -0.000001 d : 0.000035 dxz : -0.000002 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000037 13 N s : 0.000733 s : 0.000733 pz : 0.000319 p : 0.009798 px : 0.001131 py : 0.008348 dz2 : -0.000002 d : 0.000076 dxz : 0.000062 dyz : 0.000006 dx2y2 : 0.000007 dxy : 0.000002 14 C s : -0.000049 s : -0.000049 pz : 0.000551 p : 0.000652 px : 0.000015 py : 0.000085 dz2 : 0.000011 d : 0.000071 dxz : 0.000026 dyz : 0.000000 dx2y2 : 0.000003 dxy : 0.000033 15 C s : -0.000429 s : -0.000429 pz : -0.001000 p : -0.001145 px : 0.002273 py : -0.002417 dz2 : 0.000294 d : 0.000789 dxz : 0.000243 dyz : 0.000081 dx2y2 : 0.000098 dxy : 0.000074 16 C s : 0.000934 s : 0.000934 pz : 0.000595 p : 0.005008 px : 0.000452 py : 0.003961 dz2 : 0.000000 d : 0.000022 dxz : 0.000040 dyz : -0.000011 dx2y2 : -0.000006 dxy : -0.000000 17 C s : 0.000597 s : 0.000597 pz : 0.001044 p : 0.005122 px : 0.001396 py : 0.002682 dz2 : 0.000215 d : 0.000815 dxz : 0.000334 dyz : 0.000156 dx2y2 : 0.000048 dxy : 0.000061 18 C s : 0.000995 s : 0.000995 pz : 0.000223 p : 0.000057 px : -0.000134 py : -0.000032 dz2 : 0.000005 d : 0.000438 dxz : 0.000304 dyz : 0.000039 dx2y2 : 0.000085 dxy : 0.000006 19 C s : 0.000107 s : 0.000107 pz : 0.000196 p : -0.000139 px : -0.000441 py : 0.000105 dz2 : 0.000019 d : 0.000385 dxz : 0.000032 dyz : 0.000288 dx2y2 : 0.000025 dxy : 0.000021 20 N s : 0.000612 s : 0.000612 pz : 0.000380 p : 0.007522 px : 0.006184 py : 0.000958 dz2 : 0.000000 d : 0.000094 dxz : 0.000004 dyz : 0.000071 dx2y2 : 0.000009 dxy : 0.000009 21 C s : -0.000402 s : -0.000402 pz : 0.001168 p : 0.004635 px : 0.002584 py : 0.000883 dz2 : 0.000190 d : 0.000791 dxz : 0.000147 dyz : 0.000376 dx2y2 : 0.000036 dxy : 0.000043 22 C s : 0.000032 s : 0.000032 pz : -0.000119 p : 0.000729 px : 0.000416 py : 0.000433 dz2 : 0.000007 d : 0.000079 dxz : 0.000020 dyz : 0.000034 dx2y2 : 0.000007 dxy : 0.000011 23 C s : 0.001459 s : 0.001459 pz : 0.001069 p : 0.004737 px : 0.001750 py : 0.001918 dz2 : 0.000037 d : 0.000119 dxz : 0.000035 dyz : 0.000013 dx2y2 : 0.000046 dxy : -0.000013 24 C s : 0.000332 s : 0.000332 pz : 0.000149 p : 0.002925 px : 0.002631 py : 0.000145 dz2 : -0.000000 d : -0.000002 dxz : 0.000005 dyz : 0.000000 dx2y2 : -0.000005 dxy : -0.000003 25 C s : -0.000502 s : -0.000502 pz : -0.001387 p : -0.002589 px : -0.002929 py : 0.001726 dz2 : 0.000225 d : 0.000788 dxz : 0.000079 dyz : 0.000294 dx2y2 : 0.000092 dxy : 0.000098 26 C s : 0.000066 s : 0.000066 pz : 0.000181 p : -0.000166 px : -0.000493 py : 0.000146 dz2 : 0.000041 d : 0.000377 dxz : 0.000029 dyz : 0.000251 dx2y2 : 0.000032 dxy : 0.000023 27 C s : -0.000347 s : -0.000347 pz : -0.000150 p : -0.001161 px : -0.000784 py : -0.000227 dz2 : 0.000000 d : 0.000049 dxz : 0.000002 dyz : 0.000004 dx2y2 : 0.000001 dxy : 0.000042 28 C s : 0.001009 s : 0.001009 pz : 0.001382 p : 0.005931 px : 0.004127 py : 0.000423 dz2 : -0.000000 d : 0.000012 dxz : -0.000014 dyz : 0.000035 dx2y2 : -0.000008 dxy : -0.000000 29 C s : -0.000375 s : -0.000375 pz : 0.001092 p : 0.004674 px : 0.002548 py : 0.001034 dz2 : 0.000148 d : 0.000786 dxz : 0.000151 dyz : 0.000432 dx2y2 : 0.000020 dxy : 0.000035 30 N s : 0.000622 s : 0.000622 pz : 0.000377 p : 0.007730 px : 0.006408 py : 0.000945 dz2 : 0.000000 d : 0.000092 dxz : 0.000003 dyz : 0.000075 dx2y2 : 0.000005 dxy : 0.000009 31 C s : -0.000052 s : -0.000052 pz : 0.000584 p : 0.000645 px : 0.000007 py : 0.000054 dz2 : 0.000009 d : 0.000073 dxz : 0.000031 dyz : 0.000001 dx2y2 : 0.000002 dxy : 0.000031 32 C s : -0.000440 s : -0.000440 pz : -0.001327 p : -0.002332 px : -0.002789 py : 0.001784 dz2 : 0.000178 d : 0.000783 dxz : 0.000072 dyz : 0.000352 dx2y2 : 0.000080 dxy : 0.000102 33 C s : 0.000994 s : 0.000994 pz : 0.001404 p : 0.005787 px : 0.004005 py : 0.000377 dz2 : 0.000002 d : 0.000014 dxz : -0.000013 dyz : 0.000034 dx2y2 : -0.000008 dxy : -0.000001 34 C s : 0.001437 s : 0.001437 pz : 0.001231 p : 0.004596 px : 0.001628 py : 0.001738 dz2 : 0.000035 d : 0.000122 dxz : 0.000036 dyz : 0.000014 dx2y2 : 0.000046 dxy : -0.000009 35 C s : -0.000327 s : -0.000327 pz : -0.000135 p : -0.001060 px : -0.000712 py : -0.000213 dz2 : 0.000000 d : 0.000047 dxz : 0.000003 dyz : 0.000003 dx2y2 : 0.000001 dxy : 0.000040 36 C s : 0.000046 s : 0.000046 pz : -0.000123 p : 0.000800 px : 0.000475 py : 0.000448 dz2 : 0.000004 d : 0.000077 dxz : 0.000018 dyz : 0.000038 dx2y2 : 0.000006 dxy : 0.000012 37 C s : 0.000308 s : 0.000308 pz : 0.000119 p : 0.002755 px : 0.002494 py : 0.000141 dz2 : -0.000000 d : -0.000001 dxz : 0.000006 dyz : 0.000001 dx2y2 : -0.000004 dxy : -0.000003 38 H s : 0.000555 s : 0.000555 39 H s : -0.000144 s : -0.000144 40 H s : -0.000031 s : -0.000031 41 H s : -0.000073 s : -0.000073 42 H s : 0.000102 s : 0.000102 43 H s : 0.000497 s : 0.000497 44 H s : 0.000894 s : 0.000894 45 H s : 0.001306 s : 0.001306 46 H s : 0.000868 s : 0.000868 47 H s : 0.001593 s : 0.001593 48 H s : 0.000014 s : 0.000014 49 H s : 0.000058 s : 0.000058 50 H s : 0.000497 s : 0.000497 51 H s : 0.000619 s : 0.000619 52 H s : 0.000585 s : 0.000585 53 H s : -0.000196 s : -0.000196 54 H s : 0.000025 s : 0.000025 55 H s : -0.000212 s : -0.000212 56 H s : 0.000018 s : 0.000018 57 H s : 0.001614 s : 0.001614 58 H s : 0.000053 s : 0.000053 59 H s : 0.000618 s : 0.000618 60 H s : 0.000522 s : 0.000522 61 H s : 0.000583 s : 0.000583 62 H s : -0.000185 s : -0.000185 63 H s : 0.000019 s : 0.000019 64 H s : -0.000167 s : -0.000167 65 C s : 0.001547 s : 0.001547 pz : 0.005043 p : 0.006165 px : 0.002237 py : -0.001114 dz2 : 0.000023 d : 0.000160 dxz : 0.000032 dyz : 0.000018 dx2y2 : 0.000015 dxy : 0.000072 66 C s : 0.000075 s : 0.000075 pz : 0.000313 p : 0.001047 px : 0.000561 py : 0.000173 dz2 : 0.000004 d : 0.000022 dxz : 0.000021 dyz : -0.000000 dx2y2 : 0.000013 dxy : -0.000016 67 H s : 0.000269 s : 0.000269 68 H s : 0.000403 s : 0.000403 69 H s : 0.000049 s : 0.000049 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.218394 4.094902 1 O : -0.216623 0.367843 2 H : 0.176555 0.016256 3 N : -0.375167 0.053554 4 N : -0.536679 0.097079 5 N : -0.534592 0.096250 6 N : -0.537276 0.096649 7 N : -0.701698 0.066662 8 C : -0.138809 0.001686 9 C : -0.124054 0.002007 10 C : -0.239458 0.000682 11 C : 0.027040 0.004623 12 C : -0.131719 -0.000040 13 N : 0.078924 0.010329 14 C : -0.240638 0.000770 15 C : 0.213670 0.002717 16 C : -0.107179 0.004536 17 C : 0.335224 0.006768 18 C : 0.069099 0.000376 19 C : 0.075849 -0.000329 20 N : 0.082347 0.008155 21 C : 0.328178 0.006275 22 C : -0.137020 0.001034 23 C : 0.027015 0.005333 24 C : -0.123216 0.002784 25 C : 0.216173 0.001293 26 C : 0.076297 -0.000344 27 C : -0.128319 -0.000636 28 C : -0.107033 0.004940 29 C : 0.328125 0.006290 30 N : 0.082901 0.008354 31 C : -0.240583 0.000769 32 C : 0.216228 0.001425 33 C : -0.107401 0.004825 34 C : 0.026908 0.005238 35 C : -0.127862 -0.000554 36 C : -0.137396 0.001085 37 C : -0.123825 0.002632 38 H : 0.152047 0.000455 39 H : 0.142560 -0.000075 40 H : 0.143118 -0.000027 41 H : 0.158185 0.000226 42 H : 0.151491 0.000116 43 H : 0.152914 0.000399 44 H : 0.149164 0.000736 45 H : 0.179904 0.001149 46 H : 0.183675 0.000794 47 H : 0.163898 0.001380 48 H : 0.185838 -0.000001 49 H : 0.150432 0.000069 50 H : 0.151935 0.000407 51 H : 0.150803 0.000518 52 H : 0.152891 0.000458 53 H : 0.143370 -0.000099 54 H : 0.143479 0.000010 55 H : 0.157678 0.000097 56 H : 0.186334 0.000013 57 H : 0.163968 0.001399 58 H : 0.150743 0.000067 59 H : 0.150635 0.000520 60 H : 0.151765 0.000426 61 H : 0.152988 0.000456 62 H : 0.143606 -0.000093 63 H : 0.142957 0.000007 64 H : 0.157839 0.000107 65 C : 0.503714 0.006543 66 C : -0.321181 0.001130 67 H : 0.192888 0.000300 68 H : 0.192552 0.000278 69 H : 0.192219 0.000013 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.307834 s : 6.307834 pz : 4.307605 p : 12.974537 px : 4.324763 py : 4.342169 dz2 : 1.555466 d : 6.912926 dxz : 1.226555 dyz : 1.376702 dx2y2 : 1.555685 dxy : 1.198517 f0 : 0.007925 f : 0.022957 f+1 : 0.003245 f-1 : 0.003221 f+2 : 0.002089 f-2 : 0.000271 f+3 : 0.003259 f-3 : 0.002947 g0 : 0.000056 g : 0.000140 g+1 : 0.000018 g-1 : 0.000022 g+2 : 0.000010 g-2 : 0.000000 g+3 : 0.000005 g-3 : 0.000008 g+4 : 0.000014 g-4 : 0.000007 1 O s : 3.469718 s : 3.469718 pz : 1.528173 p : 4.713541 px : 1.525157 py : 1.660211 dz2 : 0.010313 d : 0.031006 dxz : 0.011049 dyz : 0.004130 dx2y2 : 0.005063 dxy : 0.000450 f0 : 0.000700 f : 0.002358 f+1 : 0.000459 f-1 : 0.000284 f+2 : 0.000689 f-2 : 0.000018 f+3 : 0.000207 f-3 : 0.000001 2 H s : 0.655684 s : 0.655684 pz : 0.053931 p : 0.167761 px : 0.073641 py : 0.040189 3 N s : 3.348250 s : 3.348250 pz : 1.218046 p : 3.855499 px : 1.443901 py : 1.193551 dz2 : 0.018316 d : 0.147351 dxz : 0.042022 dyz : 0.003415 dx2y2 : 0.043395 dxy : 0.040204 f0 : 0.002330 f : 0.024067 f+1 : 0.004324 f-1 : 0.000207 f+2 : 0.004707 f-2 : 0.001098 f+3 : 0.006104 f-3 : 0.005296 4 N s : 3.214490 s : 3.214490 pz : 1.290557 p : 4.042553 px : 1.345809 py : 1.406187 dz2 : 0.071944 d : 0.254352 dxz : 0.048047 dyz : 0.069490 dx2y2 : 0.036375 dxy : 0.028495 f0 : 0.004908 f : 0.025284 f+1 : 0.003169 f-1 : 0.007109 f+2 : 0.003360 f-2 : 0.002687 f+3 : 0.001851 f-3 : 0.002200 5 N s : 3.213787 s : 3.213787 pz : 1.283055 p : 4.042198 px : 1.409006 py : 1.350136 dz2 : 0.070503 d : 0.253356 dxz : 0.072417 dyz : 0.050202 dx2y2 : 0.033941 dxy : 0.026293 f0 : 0.005107 f : 0.025251 f+1 : 0.007175 f-1 : 0.002775 f+2 : 0.003737 f-2 : 0.002935 f+3 : 0.001924 f-3 : 0.001598 6 N s : 3.214793 s : 3.214793 pz : 1.297401 p : 4.043035 px : 1.346513 py : 1.399121 dz2 : 0.073443 d : 0.254168 dxz : 0.047064 dyz : 0.067470 dx2y2 : 0.036831 dxy : 0.029360 f0 : 0.005064 f : 0.025280 f+1 : 0.003414 f-1 : 0.007275 f+2 : 0.002960 f-2 : 0.002198 f+3 : 0.002027 f-3 : 0.002341 7 N s : 3.205666 s : 3.205666 pz : 1.610404 p : 4.177296 px : 1.285189 py : 1.281702 dz2 : 0.036716 d : 0.296398 dxz : 0.042046 dyz : 0.047529 dx2y2 : 0.086397 dxy : 0.083709 f0 : 0.001634 f : 0.022338 f+1 : 0.002253 f-1 : 0.002665 f+2 : 0.003475 f-2 : 0.003403 f+3 : 0.003199 f-3 : 0.005709 8 C s : 2.895954 s : 2.895954 pz : 1.084089 p : 3.152953 px : 1.058226 py : 1.010637 dz2 : 0.022664 d : 0.089903 dxz : 0.035633 dyz : 0.010179 dx2y2 : 0.012862 dxy : 0.008565 9 C s : 2.899030 s : 2.899030 pz : 1.075469 p : 3.134559 px : 1.074966 py : 0.984124 dz2 : 0.028239 d : 0.090465 dxz : 0.032274 dyz : 0.013487 dx2y2 : 0.011814 dxy : 0.004650 10 C s : 2.944460 s : 2.944460 pz : 0.960927 p : 3.200465 px : 1.080311 py : 1.159228 dz2 : 0.021643 d : 0.094533 dxz : 0.028805 dyz : 0.014076 dx2y2 : 0.008949 dxy : 0.021059 11 C s : 2.816935 s : 2.816935 pz : 0.923247 p : 3.012766 px : 1.065589 py : 1.023930 dz2 : 0.036753 d : 0.143259 dxz : 0.051146 dyz : 0.021943 dx2y2 : 0.016032 dxy : 0.017384 12 C s : 2.898471 s : 2.898471 pz : 1.073648 p : 3.143138 px : 1.077887 py : 0.991603 dz2 : 0.027010 d : 0.090109 dxz : 0.029252 dyz : 0.003457 dx2y2 : 0.016191 dxy : 0.014199 13 N s : 3.041370 s : 3.041370 pz : 1.184595 p : 3.803884 px : 1.171526 py : 1.447763 dz2 : 0.023285 d : 0.075821 dxz : 0.021879 dyz : 0.009329 dx2y2 : 0.010551 dxy : 0.010777 14 C s : 2.944770 s : 2.944770 pz : 0.956210 p : 3.201378 px : 1.155902 py : 1.089266 dz2 : 0.023690 d : 0.094491 dxz : 0.010184 dyz : 0.029526 dx2y2 : 0.007170 dxy : 0.023920 15 C s : 2.748626 s : 2.748626 pz : 1.020706 p : 2.893134 px : 0.906993 py : 0.965434 dz2 : 0.034073 d : 0.144570 dxz : 0.057156 dyz : 0.018233 dx2y2 : 0.016888 dxy : 0.018220 16 C s : 2.893527 s : 2.893527 pz : 1.054026 p : 3.124739 px : 1.080763 py : 0.989950 dz2 : 0.025362 d : 0.088913 dxz : 0.032872 dyz : 0.010434 dx2y2 : 0.012275 dxy : 0.007971 17 C s : 2.729602 s : 2.729602 pz : 0.962558 p : 2.753738 px : 0.910409 py : 0.880771 dz2 : 0.047508 d : 0.181436 dxz : 0.054557 dyz : 0.022807 dx2y2 : 0.027923 dxy : 0.028641 18 C s : 2.822149 s : 2.822149 pz : 1.031432 p : 2.998566 px : 0.855382 py : 1.111752 dz2 : 0.010289 d : 0.110186 dxz : 0.035700 dyz : 0.023538 dx2y2 : 0.027271 dxy : 0.013389 19 C s : 2.822642 s : 2.822642 pz : 1.046586 p : 2.987925 px : 1.053222 py : 0.888116 dz2 : 0.023564 d : 0.113585 dxz : 0.007585 dyz : 0.035513 dx2y2 : 0.027748 dxy : 0.019174 20 N s : 3.042620 s : 3.042620 pz : 1.193161 p : 3.799116 px : 1.433400 py : 1.172555 dz2 : 0.022032 d : 0.075917 dxz : 0.009382 dyz : 0.022405 dx2y2 : 0.010769 dxy : 0.011330 21 C s : 2.730939 s : 2.730939 pz : 0.951659 p : 2.760107 px : 0.890792 py : 0.917656 dz2 : 0.046449 d : 0.180776 dxz : 0.021501 dyz : 0.054735 dx2y2 : 0.028449 dxy : 0.029643 22 C s : 2.896159 s : 2.896159 pz : 1.082980 p : 3.150948 px : 1.010097 py : 1.057871 dz2 : 0.022209 d : 0.089913 dxz : 0.009840 dyz : 0.034472 dx2y2 : 0.013549 dxy : 0.009843 23 C s : 2.817062 s : 2.817062 pz : 0.929178 p : 3.013257 px : 1.021698 py : 1.062381 dz2 : 0.033884 d : 0.142666 dxz : 0.020958 dyz : 0.052161 dx2y2 : 0.016903 dxy : 0.018761 24 C s : 2.899177 s : 2.899177 pz : 1.073010 p : 3.133701 px : 0.985665 py : 1.075025 dz2 : 0.028191 d : 0.090339 dxz : 0.013869 dyz : 0.030726 dx2y2 : 0.012419 dxy : 0.005134 25 C s : 2.747549 s : 2.747549 pz : 1.023315 p : 2.890884 px : 0.962474 py : 0.905096 dz2 : 0.032783 d : 0.145393 dxz : 0.017798 dyz : 0.056789 dx2y2 : 0.018031 dxy : 0.019993 26 C s : 2.822320 s : 2.822320 pz : 1.044801 p : 2.988048 px : 1.051435 py : 0.891812 dz2 : 0.024610 d : 0.113335 dxz : 0.007788 dyz : 0.033726 dx2y2 : 0.027911 dxy : 0.019299 27 C s : 2.898645 s : 2.898645 pz : 1.071665 p : 3.139554 px : 0.990146 py : 1.077743 dz2 : 0.025230 d : 0.090120 dxz : 0.004643 dyz : 0.029442 dx2y2 : 0.016325 dxy : 0.014480 28 C s : 2.893138 s : 2.893138 pz : 1.051780 p : 3.125037 px : 0.993427 py : 1.079831 dz2 : 0.023872 d : 0.088858 dxz : 0.010214 dyz : 0.032876 dx2y2 : 0.012811 dxy : 0.009085 29 C s : 2.730560 s : 2.730560 pz : 0.947851 p : 2.760283 px : 0.889883 py : 0.922549 dz2 : 0.046045 d : 0.181031 dxz : 0.022726 dyz : 0.056697 dx2y2 : 0.027251 dxy : 0.028312 30 N s : 3.042660 s : 3.042660 pz : 1.190520 p : 3.798476 px : 1.433896 py : 1.174060 dz2 : 0.021583 d : 0.075963 dxz : 0.009340 dyz : 0.023370 dx2y2 : 0.010367 dxy : 0.011304 31 C s : 2.944716 s : 2.944716 pz : 0.942683 p : 3.201391 px : 1.156997 py : 1.101711 dz2 : 0.025089 d : 0.094476 dxz : 0.011030 dyz : 0.028522 dx2y2 : 0.006884 dxy : 0.022951 32 C s : 2.747569 s : 2.747569 pz : 1.028437 p : 2.890836 px : 0.961669 py : 0.900730 dz2 : 0.032231 d : 0.145367 dxz : 0.017325 dyz : 0.057443 dx2y2 : 0.018115 dxy : 0.020253 33 C s : 2.893054 s : 2.893054 pz : 1.053295 p : 3.125521 px : 0.993408 py : 1.078818 dz2 : 0.023410 d : 0.088826 dxz : 0.009595 dyz : 0.033644 dx2y2 : 0.012695 dxy : 0.009482 34 C s : 2.817003 s : 2.817003 pz : 0.932939 p : 3.013367 px : 1.022391 py : 1.058038 dz2 : 0.031838 d : 0.142722 dxz : 0.020395 dyz : 0.054444 dx2y2 : 0.016856 dxy : 0.019189 35 C s : 2.898630 s : 2.898630 pz : 1.071975 p : 3.139040 px : 0.989807 py : 1.077258 dz2 : 0.024975 d : 0.090192 dxz : 0.004778 dyz : 0.030315 dx2y2 : 0.015945 dxy : 0.014180 36 C s : 2.896069 s : 2.896069 pz : 1.084302 p : 3.151420 px : 1.009781 py : 1.057337 dz2 : 0.022604 d : 0.089907 dxz : 0.009229 dyz : 0.034018 dx2y2 : 0.013772 dxy : 0.010283 37 C s : 2.899200 s : 2.899200 pz : 1.073961 p : 3.134322 px : 0.985675 py : 1.074686 dz2 : 0.029123 d : 0.090303 dxz : 0.014183 dyz : 0.029914 dx2y2 : 0.012328 dxy : 0.004755 38 H s : 0.847953 s : 0.847953 39 H s : 0.857440 s : 0.857440 40 H s : 0.856882 s : 0.856882 41 H s : 0.841815 s : 0.841815 42 H s : 0.848509 s : 0.848509 43 H s : 0.847086 s : 0.847086 44 H s : 0.850836 s : 0.850836 45 H s : 0.820096 s : 0.820096 46 H s : 0.816325 s : 0.816325 47 H s : 0.836102 s : 0.836102 48 H s : 0.814162 s : 0.814162 49 H s : 0.849568 s : 0.849568 50 H s : 0.848065 s : 0.848065 51 H s : 0.849197 s : 0.849197 52 H s : 0.847109 s : 0.847109 53 H s : 0.856630 s : 0.856630 54 H s : 0.856521 s : 0.856521 55 H s : 0.842322 s : 0.842322 56 H s : 0.813666 s : 0.813666 57 H s : 0.836032 s : 0.836032 58 H s : 0.849257 s : 0.849257 59 H s : 0.849365 s : 0.849365 60 H s : 0.848235 s : 0.848235 61 H s : 0.847012 s : 0.847012 62 H s : 0.856394 s : 0.856394 63 H s : 0.857043 s : 0.857043 64 H s : 0.842161 s : 0.842161 65 C s : 2.770454 s : 2.770454 pz : 0.789490 p : 2.625660 px : 1.055614 py : 0.780556 dz2 : 0.011271 d : 0.100172 dxz : 0.031003 dyz : 0.002969 dx2y2 : 0.025422 dxy : 0.029506 66 C s : 2.931979 s : 2.931979 pz : 1.140093 p : 3.318797 px : 1.030805 py : 1.147898 dz2 : 0.008327 d : 0.070405 dxz : 0.016599 dyz : 0.015226 dx2y2 : 0.022299 dxy : 0.007953 67 H s : 0.807112 s : 0.807112 68 H s : 0.807448 s : 0.807448 69 H s : 0.807781 s : 0.807781 SPIN 0 Fes : 0.009808 s : 0.009808 pz : 0.019672 p : 0.028366 px : 0.005931 py : 0.002763 dz2 : 0.732455 d : 4.055392 dxz : 0.885385 dyz : 0.766516 dx2y2 : 0.776068 dxy : 0.894968 f0 : 0.000087 f : 0.001323 f+1 : 0.000216 f-1 : 0.000524 f+2 : 0.000372 f-2 : 0.000014 f+3 : 0.000011 f-3 : 0.000099 g0 : 0.000006 g : 0.000013 g+1 : 0.000001 g-1 : 0.000001 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000001 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.015656 s : 0.015656 pz : 0.101012 p : 0.341111 px : 0.063517 py : 0.176582 dz2 : 0.004021 d : 0.010496 dxz : 0.004031 dyz : 0.002055 dx2y2 : 0.000226 dxy : 0.000163 f0 : 0.000313 f : 0.000580 f+1 : 0.000105 f-1 : 0.000141 f+2 : 0.000012 f-2 : 0.000016 f+3 : -0.000006 f-3 : -0.000000 2 H s : 0.006116 s : 0.006116 pz : 0.003416 p : 0.010141 px : 0.001471 py : 0.005255 3 N s : 0.016297 s : 0.016297 pz : 0.004009 p : 0.027377 px : 0.019297 py : 0.004071 dz2 : 0.002162 d : 0.009857 dxz : 0.001356 dyz : -0.000053 dx2y2 : 0.005515 dxy : 0.000878 f0 : 0.000001 f : 0.000023 f+1 : 0.000014 f-1 : -0.000000 f+2 : -0.000004 f-2 : 0.000007 f+3 : 0.000024 f-3 : -0.000019 4 N s : 0.017428 s : 0.017428 pz : 0.009517 p : 0.071529 px : 0.015368 py : 0.046644 dz2 : 0.000144 d : 0.007536 dxz : 0.000648 dyz : 0.002385 dx2y2 : 0.003020 dxy : 0.001340 f0 : 0.000114 f : 0.000586 f+1 : 0.000021 f-1 : 0.000159 f+2 : 0.000114 f-2 : 0.000020 f+3 : 0.000082 f-3 : 0.000076 5 N s : 0.016729 s : 0.016729 pz : 0.007706 p : 0.070036 px : 0.046832 py : 0.015498 dz2 : 0.000286 d : 0.008819 dxz : 0.002624 dyz : 0.000638 dx2y2 : 0.003792 dxy : 0.001479 f0 : 0.000114 f : 0.000665 f+1 : 0.000231 f-1 : 0.000024 f+2 : 0.000112 f-2 : 0.000010 f+3 : 0.000096 f-3 : 0.000079 6 N s : 0.017385 s : 0.017385 pz : 0.011325 p : 0.071106 px : 0.015010 py : 0.044771 dz2 : 0.000214 d : 0.007572 dxz : 0.000763 dyz : 0.002419 dx2y2 : 0.002881 dxy : 0.001295 f0 : 0.000132 f : 0.000586 f+1 : 0.000023 f-1 : 0.000128 f+2 : 0.000135 f-2 : 0.000024 f+3 : 0.000081 f-3 : 0.000063 7 N s : 0.008524 s : 0.008524 pz : 0.051501 p : 0.056169 px : 0.002375 py : 0.002294 dz2 : 0.001674 d : 0.001920 dxz : 0.000315 dyz : 0.000047 dx2y2 : -0.000009 dxy : -0.000107 f0 : 0.000071 f : 0.000049 f+1 : 0.000008 f-1 : -0.000012 f+2 : -0.000003 f-2 : -0.000005 f+3 : -0.000009 f-3 : -0.000001 8 C s : 0.000154 s : 0.000154 pz : -0.000009 p : 0.001351 px : 0.000363 py : 0.000997 dz2 : 0.000028 d : 0.000181 dxz : 0.000067 dyz : 0.000035 dx2y2 : 0.000031 dxy : 0.000020 9 C s : 0.000056 s : 0.000056 pz : 0.000057 p : 0.001936 px : 0.000056 py : 0.001823 dz2 : -0.000000 d : 0.000016 dxz : -0.000001 dyz : 0.000021 dx2y2 : -0.000004 dxy : -0.000001 10 C s : 0.000013 s : 0.000013 pz : 0.000260 p : 0.000419 px : 0.000087 py : 0.000072 dz2 : 0.000018 d : 0.000250 dxz : 0.000025 dyz : 0.000108 dx2y2 : 0.000013 dxy : 0.000085 11 C s : 0.000788 s : 0.000788 pz : 0.000793 p : 0.003471 px : 0.001702 py : 0.000976 dz2 : 0.000082 d : 0.000364 dxz : 0.000014 dyz : 0.000145 dx2y2 : 0.000146 dxy : -0.000023 12 C s : -0.000022 s : -0.000022 pz : -0.000006 p : -0.000104 px : -0.000014 py : -0.000084 dz2 : -0.000003 d : 0.000086 dxz : -0.000001 dyz : 0.000003 dx2y2 : 0.000003 dxy : 0.000085 13 N s : 0.000846 s : 0.000846 pz : 0.000226 p : 0.009261 px : 0.000991 py : 0.008044 dz2 : -0.000001 d : 0.000221 dxz : 0.000145 dyz : 0.000007 dx2y2 : 0.000052 dxy : 0.000018 14 C s : 0.000001 s : 0.000001 pz : 0.000474 p : 0.000581 px : 0.000071 py : 0.000036 dz2 : 0.000018 d : 0.000188 dxz : 0.000060 dyz : 0.000022 dx2y2 : 0.000008 dxy : 0.000080 15 C s : 0.000313 s : 0.000313 pz : -0.000187 p : 0.000538 px : 0.002598 py : -0.001873 dz2 : 0.000638 d : 0.001866 dxz : 0.000481 dyz : 0.000150 dx2y2 : 0.000411 dxy : 0.000186 16 C s : 0.000300 s : 0.000300 pz : 0.000402 p : 0.004168 px : 0.000231 py : 0.003535 dz2 : 0.000000 d : 0.000068 dxz : 0.000106 dyz : -0.000024 dx2y2 : -0.000008 dxy : -0.000006 17 C s : 0.000090 s : 0.000090 pz : 0.002214 p : 0.004572 px : -0.000099 py : 0.002457 dz2 : 0.000385 d : 0.002107 dxz : 0.001025 dyz : 0.000298 dx2y2 : 0.000215 dxy : 0.000184 18 C s : -0.000240 s : -0.000240 pz : -0.000296 p : -0.000573 px : -0.000205 py : -0.000072 dz2 : 0.000007 d : 0.001189 dxz : 0.000897 dyz : 0.000086 dx2y2 : 0.000187 dxy : 0.000012 19 C s : -0.000388 s : -0.000388 pz : -0.000364 p : -0.001029 px : -0.000344 py : -0.000321 dz2 : 0.000086 d : 0.001088 dxz : 0.000089 dyz : 0.000802 dx2y2 : 0.000057 dxy : 0.000053 20 N s : 0.000773 s : 0.000773 pz : 0.000350 p : 0.007120 px : 0.005904 py : 0.000866 dz2 : 0.000002 d : 0.000263 dxz : 0.000006 dyz : 0.000174 dx2y2 : 0.000050 dxy : 0.000031 21 C s : -0.000170 s : -0.000170 pz : 0.002371 p : 0.004445 px : 0.002291 py : -0.000218 dz2 : 0.000305 d : 0.002000 dxz : 0.000280 dyz : 0.001126 dx2y2 : 0.000157 dxy : 0.000133 22 C s : 0.000110 s : 0.000110 pz : -0.000030 p : 0.000718 px : 0.000415 py : 0.000334 dz2 : 0.000024 d : 0.000206 dxz : 0.000040 dyz : 0.000078 dx2y2 : 0.000030 dxy : 0.000034 23 C s : 0.000852 s : 0.000852 pz : 0.000948 p : 0.004205 px : 0.001623 py : 0.001635 dz2 : 0.000075 d : 0.000276 dxz : 0.000080 dyz : 0.000005 dx2y2 : 0.000141 dxy : -0.000026 24 C s : 0.000077 s : 0.000077 pz : 0.000155 p : 0.002715 px : 0.002477 py : 0.000083 dz2 : -0.000001 d : -0.000008 dxz : 0.000006 dyz : -0.000001 dx2y2 : -0.000008 dxy : -0.000005 25 C s : 0.000087 s : 0.000087 pz : -0.000350 p : -0.000701 px : -0.002306 py : 0.001956 dz2 : 0.000518 d : 0.001907 dxz : 0.000146 dyz : 0.000619 dx2y2 : 0.000391 dxy : 0.000233 26 C s : -0.000384 s : -0.000384 pz : -0.000431 p : -0.001035 px : -0.000367 py : -0.000236 dz2 : 0.000143 d : 0.001075 dxz : 0.000085 dyz : 0.000717 dx2y2 : 0.000071 dxy : 0.000058 27 C s : -0.000054 s : -0.000054 pz : -0.000051 p : -0.000704 px : -0.000608 py : -0.000046 dz2 : 0.000001 d : 0.000122 dxz : 0.000006 dyz : 0.000014 dx2y2 : 0.000005 dxy : 0.000096 28 C s : 0.000135 s : 0.000135 pz : 0.000918 p : 0.004762 px : 0.003754 py : 0.000089 dz2 : 0.000003 d : 0.000043 dxz : -0.000030 dyz : 0.000091 dx2y2 : -0.000016 dxy : -0.000006 29 C s : -0.000170 s : -0.000170 pz : 0.002319 p : 0.004469 px : 0.002241 py : -0.000091 dz2 : 0.000229 d : 0.001992 dxz : 0.000291 dyz : 0.001250 dx2y2 : 0.000106 dxy : 0.000115 30 N s : 0.000776 s : 0.000776 pz : 0.000356 p : 0.007317 px : 0.006124 py : 0.000837 dz2 : -0.000000 d : 0.000261 dxz : 0.000003 dyz : 0.000188 dx2y2 : 0.000039 dxy : 0.000031 31 C s : -0.000001 s : -0.000001 pz : 0.000495 p : 0.000577 px : 0.000067 py : 0.000016 dz2 : 0.000015 d : 0.000193 dxz : 0.000073 dyz : 0.000024 dx2y2 : 0.000006 dxy : 0.000075 32 C s : 0.000090 s : 0.000090 pz : -0.000334 p : -0.000558 px : -0.002186 py : 0.001962 dz2 : 0.000418 d : 0.001892 dxz : 0.000130 dyz : 0.000755 dx2y2 : 0.000350 dxy : 0.000238 33 C s : 0.000137 s : 0.000137 pz : 0.000914 p : 0.004641 px : 0.003645 py : 0.000082 dz2 : 0.000013 d : 0.000047 dxz : -0.000028 dyz : 0.000085 dx2y2 : -0.000015 dxy : -0.000007 34 C s : 0.000847 s : 0.000847 pz : 0.001092 p : 0.004107 px : 0.001520 py : 0.001495 dz2 : 0.000069 d : 0.000283 dxz : 0.000079 dyz : 0.000009 dx2y2 : 0.000142 dxy : -0.000015 35 C s : -0.000049 s : -0.000049 pz : -0.000043 p : -0.000622 px : -0.000542 py : -0.000038 dz2 : 0.000002 d : 0.000118 dxz : 0.000008 dyz : 0.000012 dx2y2 : 0.000005 dxy : 0.000090 36 C s : 0.000113 s : 0.000113 pz : -0.000035 p : 0.000771 px : 0.000464 py : 0.000342 dz2 : 0.000016 d : 0.000201 dxz : 0.000035 dyz : 0.000091 dx2y2 : 0.000025 dxy : 0.000034 37 C s : 0.000071 s : 0.000071 pz : 0.000133 p : 0.002566 px : 0.002349 py : 0.000084 dz2 : -0.000000 d : -0.000006 dxz : 0.000008 dyz : -0.000001 dx2y2 : -0.000007 dxy : -0.000005 38 H s : 0.000455 s : 0.000455 39 H s : -0.000075 s : -0.000075 40 H s : -0.000027 s : -0.000027 41 H s : 0.000226 s : 0.000226 42 H s : 0.000116 s : 0.000116 43 H s : 0.000399 s : 0.000399 44 H s : 0.000736 s : 0.000736 45 H s : 0.001149 s : 0.001149 46 H s : 0.000794 s : 0.000794 47 H s : 0.001380 s : 0.001380 48 H s : -0.000001 s : -0.000001 49 H s : 0.000069 s : 0.000069 50 H s : 0.000407 s : 0.000407 51 H s : 0.000518 s : 0.000518 52 H s : 0.000458 s : 0.000458 53 H s : -0.000099 s : -0.000099 54 H s : 0.000010 s : 0.000010 55 H s : 0.000097 s : 0.000097 56 H s : 0.000013 s : 0.000013 57 H s : 0.001399 s : 0.001399 58 H s : 0.000067 s : 0.000067 59 H s : 0.000520 s : 0.000520 60 H s : 0.000426 s : 0.000426 61 H s : 0.000456 s : 0.000456 62 H s : -0.000093 s : -0.000093 63 H s : 0.000007 s : 0.000007 64 H s : 0.000107 s : 0.000107 65 C s : 0.001073 s : 0.001073 pz : 0.004276 p : 0.004961 px : 0.001601 py : -0.000916 dz2 : 0.000071 d : 0.000509 dxz : 0.000082 dyz : 0.000019 dx2y2 : 0.000198 dxy : 0.000139 66 C s : 0.000197 s : 0.000197 pz : 0.000320 p : 0.000883 px : 0.000410 py : 0.000153 dz2 : 0.000002 d : 0.000051 dxz : 0.000067 dyz : 0.000001 dx2y2 : 0.000009 dxy : -0.000029 67 H s : 0.000300 s : 0.000300 68 H s : 0.000278 s : 0.000278 69 H s : 0.000013 s : 0.000013 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Fe 25.3720 26.0000 0.6280 7.1724 3.6707 3.5017 1 O 8.6512 8.0000 -0.6512 2.0420 1.9787 0.0633 2 H 0.6453 1.0000 0.3547 0.8971 0.8970 0.0000 3 N 7.3874 7.0000 -0.3874 2.9177 2.9155 0.0022 4 N 7.4092 7.0000 -0.4092 3.0084 3.0012 0.0072 5 N 7.3857 7.0000 -0.3857 3.0456 3.0385 0.0071 6 N 7.4228 7.0000 -0.4228 3.0275 3.0204 0.0071 7 N 7.9066 7.0000 -0.9066 3.3995 3.3952 0.0043 8 C 6.1985 6.0000 -0.1985 3.7784 3.7784 0.0000 9 C 6.0808 6.0000 -0.0808 3.7776 3.7776 0.0000 10 C 6.2020 6.0000 -0.2020 3.8081 3.8081 0.0000 11 C 5.8119 6.0000 0.1881 3.7581 3.7581 0.0000 12 C 6.0741 6.0000 -0.0741 3.7504 3.7504 0.0000 13 N 7.2416 7.0000 -0.2416 3.4635 3.4634 0.0001 14 C 6.2066 6.0000 -0.2066 3.8047 3.8047 0.0000 15 C 5.7924 6.0000 0.2076 3.8951 3.8951 0.0000 16 C 6.1572 6.0000 -0.1572 3.7473 3.7473 0.0000 17 C 5.7593 6.0000 0.2407 4.0567 4.0566 0.0000 18 C 5.8085 6.0000 0.1915 3.8010 3.8010 0.0000 19 C 5.8015 6.0000 0.1985 3.8770 3.8769 0.0000 20 N 7.2338 7.0000 -0.2338 3.4596 3.4596 0.0000 21 C 5.7691 6.0000 0.2309 4.0336 4.0336 0.0000 22 C 6.1940 6.0000 -0.1940 3.7764 3.7764 0.0000 23 C 5.8185 6.0000 0.1815 3.7615 3.7615 0.0000 24 C 6.0813 6.0000 -0.0813 3.7780 3.7780 0.0000 25 C 5.7633 6.0000 0.2367 3.8924 3.8924 0.0000 26 C 5.7731 6.0000 0.2269 3.8814 3.8814 0.0000 27 C 6.0734 6.0000 -0.0734 3.7616 3.7616 0.0000 28 C 6.1655 6.0000 -0.1655 3.7441 3.7441 0.0000 29 C 5.7712 6.0000 0.2288 4.0381 4.0381 0.0000 30 N 7.2335 7.0000 -0.2335 3.4608 3.4607 0.0000 31 C 6.2064 6.0000 -0.2064 3.8051 3.8051 0.0000 32 C 5.7590 6.0000 0.2410 3.8856 3.8856 0.0000 33 C 6.1650 6.0000 -0.1650 3.7431 3.7431 0.0000 34 C 5.8175 6.0000 0.1825 3.7617 3.7617 0.0000 35 C 6.0716 6.0000 -0.0716 3.7615 3.7615 0.0000 36 C 6.1959 6.0000 -0.1959 3.7780 3.7780 0.0000 37 C 6.0841 6.0000 -0.0841 3.7790 3.7790 0.0000 38 H 0.9035 1.0000 0.0965 0.9628 0.9628 0.0000 39 H 0.8960 1.0000 0.1040 0.9509 0.9509 0.0000 40 H 0.8958 1.0000 0.1042 0.9504 0.9504 0.0000 41 H 0.8848 1.0000 0.1152 0.9657 0.9657 0.0000 42 H 0.8207 1.0000 0.1793 0.9564 0.9564 0.0000 43 H 0.8220 1.0000 0.1780 0.9472 0.9472 0.0000 44 H 0.8302 1.0000 0.1698 0.9460 0.9460 0.0000 45 H 0.8202 1.0000 0.1798 0.9580 0.9580 0.0000 46 H 0.8240 1.0000 0.1760 0.9534 0.9534 0.0000 47 H 0.8411 1.0000 0.1589 0.9548 0.9548 0.0000 48 H 0.8371 1.0000 0.1629 0.9615 0.9615 -0.0000 49 H 0.8210 1.0000 0.1790 0.9607 0.9607 0.0000 50 H 0.8237 1.0000 0.1763 0.9457 0.9457 0.0000 51 H 0.8268 1.0000 0.1732 0.9455 0.9455 0.0000 52 H 0.9014 1.0000 0.0986 0.9620 0.9620 0.0000 53 H 0.8938 1.0000 0.1062 0.9505 0.9505 0.0000 54 H 0.8971 1.0000 0.1029 0.9509 0.9509 0.0000 55 H 0.8833 1.0000 0.1167 0.9639 0.9639 0.0000 56 H 0.8385 1.0000 0.1615 0.9616 0.9616 -0.0000 57 H 0.8440 1.0000 0.1560 0.9587 0.9587 0.0000 58 H 0.8197 1.0000 0.1803 0.9603 0.9603 0.0000 59 H 0.8274 1.0000 0.1726 0.9457 0.9457 0.0000 60 H 0.8243 1.0000 0.1757 0.9459 0.9459 0.0000 61 H 0.9004 1.0000 0.0996 0.9617 0.9617 0.0000 62 H 0.8927 1.0000 0.1073 0.9502 0.9502 0.0000 63 H 0.8989 1.0000 0.1011 0.9515 0.9515 0.0000 64 H 0.8827 1.0000 0.1173 0.9638 0.9638 0.0000 65 C 5.7712 6.0000 0.2288 3.8896 3.8895 0.0001 66 C 6.2059 6.0000 -0.2059 3.8943 3.8943 0.0000 67 H 0.7948 1.0000 0.2052 0.9385 0.9385 0.0000 68 H 0.7925 1.0000 0.2075 0.9382 0.9382 0.0000 69 H 0.7937 1.0000 0.2063 0.9382 0.9382 -0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.1011 B( 0-Fe, 3-N ) : 0.3456 B( 0-Fe, 4-N ) : 0.5184 B( 0-Fe, 5-N ) : 0.5063 B( 0-Fe, 6-N ) : 0.5221 B( 0-Fe, 7-N ) : 0.2133 B( 1-O , 2-H ) : 0.8591 B( 3-N , 65-C ) : 2.5590 B( 4-N , 21-C ) : 1.3488 B( 4-N , 25-C ) : 1.1411 B( 5-N , 15-C ) : 1.1050 B( 5-N , 17-C ) : 1.3880 B( 6-N , 29-C ) : 1.3514 B( 6-N , 32-C ) : 1.1401 B( 7-N , 18-C ) : 0.8799 B( 7-N , 19-C ) : 0.9995 B( 7-N , 26-C ) : 1.0131 B( 8-C , 9-C ) : 1.3765 B( 8-C , 11-C ) : 1.2864 B( 8-C , 16-C ) : 0.1081 B( 8-C , 38-H ) : 0.9819 B( 9-C , 12-C ) : 1.3209 B( 9-C , 39-H ) : 0.9630 B( 10-C , 13-N ) : 0.9623 B( 10-C , 42-H ) : 0.9315 B( 10-C , 43-H ) : 0.9346 B( 10-C , 44-H ) : 0.9412 B( 11-C , 13-N ) : 1.0909 B( 11-C , 15-C ) : 1.2396 B( 12-C , 16-C ) : 1.3600 B( 12-C , 40-H ) : 0.9614 B( 13-N , 17-C ) : 1.2581 B( 14-C , 20-N ) : 0.9546 B( 14-C , 49-H ) : 0.9333 B( 14-C , 50-H ) : 0.9365 B( 14-C , 51-H ) : 0.9392 B( 15-C , 16-C ) : 1.3504 B( 16-C , 41-H ) : 0.9484 B( 17-C , 18-C ) : 1.1121 B( 18-C , 45-H ) : 0.8206 B( 18-C , 46-H ) : 0.8198 B( 19-C , 21-C ) : 1.1441 B( 19-C , 47-H ) : 0.8528 B( 19-C , 48-H ) : 0.8066 B( 20-N , 21-C ) : 1.2589 B( 20-N , 23-C ) : 1.0971 B( 22-C , 23-C ) : 1.2858 B( 22-C , 24-C ) : 1.3773 B( 22-C , 28-C ) : 0.1088 B( 22-C , 52-H ) : 0.9827 B( 23-C , 25-C ) : 1.2327 B( 24-C , 27-C ) : 1.3203 B( 24-C , 53-H ) : 0.9623 B( 25-C , 28-C ) : 1.3334 B( 26-C , 29-C ) : 1.1414 B( 26-C , 56-H ) : 0.8012 B( 26-C , 57-H ) : 0.8450 B( 27-C , 28-C ) : 1.3695 B( 27-C , 54-H ) : 0.9603 B( 28-C , 55-H ) : 0.9506 B( 29-C , 30-N ) : 1.2592 B( 30-N , 31-C ) : 0.9545 B( 30-N , 34-C ) : 1.0973 B( 31-C , 58-H ) : 0.9329 B( 31-C , 59-H ) : 0.9393 B( 31-C , 60-H ) : 0.9364 B( 32-C , 33-C ) : 1.3327 B( 32-C , 34-C ) : 1.2315 B( 33-C , 35-C ) : 1.3692 B( 33-C , 36-C ) : 0.1089 B( 33-C , 64-H ) : 0.9505 B( 34-C , 36-C ) : 1.2863 B( 35-C , 37-C ) : 1.3191 B( 35-C , 63-H ) : 0.9617 B( 36-C , 37-C ) : 1.3791 B( 36-C , 61-H ) : 0.9822 B( 37-C , 62-H ) : 0.9620 B( 65-C , 66-C ) : 1.1852 B( 66-C , 67-H ) : 0.8881 B( 66-C , 68-H ) : 0.8941 B( 66-C , 69-H ) : 0.8940 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 5 min 10 sec Total time .... 310.195 sec Sum of individual times .... 306.223 sec ( 98.7%) Fock matrix formation .... 289.557 sec ( 93.3%) Split-RI-J .... 33.296 sec ( 11.5% of F) Chain of spheres X .... 214.446 sec ( 74.1% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 14.939 sec ( 5.2% of F) Basis function eval. .... 1.646 sec ( 11.0% of XC) Density eval. .... 3.598 sec ( 24.1% of XC) XC-Functional eval. .... 0.187 sec ( 1.3% of XC) XC-Potential eval. .... 3.692 sec ( 24.7% of XC) Diagonalization .... 7.244 sec ( 2.3%) Density matrix formation .... 0.366 sec ( 0.1%) Population analysis .... 0.400 sec ( 0.1%) Initial guess .... 0.962 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 3.155 sec ( 1.0%) Grid generation .... 4.539 sec ( 1.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2896.249756339706 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 001_Freq_OH.gbw Electron density file ... 001_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-1.009105, -0.210853 -1.067650) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 3.24322 -0.37853 10.28711 Nuclear contribution : 0.40959 0.74284 -16.12973 ----------------------------------------- Total Dipole Moment : 3.65281 0.36432 -5.84262 ----------------------------------------- Magnitude (a.u.) : 6.90014 Magnitude (Debye) : 17.53876 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004100 0.002796 0.002330 Rotational constants in MHz : 122.908534 83.833756 69.849726 Dipole components along the rotational axes: x,y,z [a.u.] : 0.395801 -4.509142 -5.207966 x,y,z [Debye]: 1.006045 -11.461329 -13.237597 ************************************************************ * 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 ... 764 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 ( 1.7 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 528.4 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 4.2 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 3): done ( 0.7 sec) IBatch 2 (of 3): done ( 37.8 sec) IBatch 3 (of 3): done ( 36.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 6.5 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 4.3 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 2.4 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... done ( 240.5 sec) Exchange-correlation integral derivatives ... done ( 282.3 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 6.8 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 541.2 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 10.5 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.2 sec) Transforming and finalizing RHSs ... done ( 35.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.036320870148 CP-SCF ITERATION 2: 0.002387668708 CP-SCF ITERATION 3: 0.000590515075 CP-SCF ITERATION 4: 0.000123016568 CP-SCF ITERATION 5: 0.000020374837 CP-SCF ITERATION 6: 0.000002970974 CP-SCF ITERATION 7: 0.000000877495 CP-SCF ITERATION 8: 0.000000142913 CP-SCF ITERATION 9: 0.000000041781 CP-SCF ITERATION 10: 0.000000010947 CP-SCF ITERATION 11: 0.000000009820 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.011727446536 CP-SCF ITERATION 2: 0.001365231332 CP-SCF ITERATION 3: 0.000309401160 CP-SCF ITERATION 4: 0.000049538684 CP-SCF ITERATION 5: 0.000012208377 CP-SCF ITERATION 6: 0.000002107841 CP-SCF ITERATION 7: 0.000000421615 CP-SCF ITERATION 8: 0.000000144389 CP-SCF ITERATION 9: 0.000000033395 CP-SCF ITERATION 10: 0.000000009927 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.014798800164 CP-SCF ITERATION 2: 0.000978939019 CP-SCF ITERATION 3: 0.000297495887 CP-SCF ITERATION 4: 0.000037797558 CP-SCF ITERATION 5: 0.000003659966 CP-SCF ITERATION 6: 0.000000803538 CP-SCF ITERATION 7: 0.000000188523 CP-SCF ITERATION 8: 0.000000061803 CP-SCF ITERATION 9: 0.000000014362 CP-SCF ITERATION 10: 0.000000009307 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.003278238578 CP-SCF ITERATION 2: 0.000671610374 CP-SCF ITERATION 3: 0.000063096148 CP-SCF ITERATION 4: 0.000006039763 CP-SCF ITERATION 5: 0.000000690480 CP-SCF ITERATION 6: 0.000000042927 CP-SCF ITERATION 7: 0.000000008583 ... done ( 5230.1 sec) Forming perturbed density Hessian contributions ... done ( 9.7 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 ( 0.5 sec) 2nd integral derivative contribs (RI) ... done ( 855.9 sec) Exchange-correlation Hessian ... done ( 85.5 sec) Dipol derivatives ... done ( 32.8 sec) Total SCF Hessian time: 0 days 2 hours 16 min 30 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3729.4 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: -133.89 cm**-1 ***imaginary mode*** 7: -110.25 cm**-1 ***imaginary mode*** 8: -53.05 cm**-1 ***imaginary mode*** 9: -40.62 cm**-1 ***imaginary mode*** 10: -32.51 cm**-1 ***imaginary mode*** 11: 5.56 cm**-1 12: 10.07 cm**-1 13: 12.35 cm**-1 14: 16.40 cm**-1 15: 40.70 cm**-1 16: 44.15 cm**-1 17: 48.59 cm**-1 18: 65.32 cm**-1 19: 85.51 cm**-1 20: 104.14 cm**-1 21: 112.89 cm**-1 22: 117.38 cm**-1 23: 131.36 cm**-1 24: 134.06 cm**-1 25: 139.64 cm**-1 26: 140.92 cm**-1 27: 146.96 cm**-1 28: 149.80 cm**-1 29: 151.39 cm**-1 30: 157.68 cm**-1 31: 169.62 cm**-1 32: 175.93 cm**-1 33: 187.53 cm**-1 34: 209.01 cm**-1 35: 235.93 cm**-1 36: 251.46 cm**-1 37: 255.10 cm**-1 38: 273.35 cm**-1 39: 279.68 cm**-1 40: 288.30 cm**-1 41: 291.42 cm**-1 42: 309.26 cm**-1 43: 320.36 cm**-1 44: 320.93 cm**-1 45: 327.35 cm**-1 46: 331.16 cm**-1 47: 337.36 cm**-1 48: 389.72 cm**-1 49: 410.22 cm**-1 50: 418.61 cm**-1 51: 421.28 cm**-1 52: 442.75 cm**-1 53: 447.11 cm**-1 54: 451.71 cm**-1 55: 461.94 cm**-1 56: 482.51 cm**-1 57: 523.46 cm**-1 58: 528.55 cm**-1 59: 546.99 cm**-1 60: 576.52 cm**-1 61: 580.83 cm**-1 62: 581.90 cm**-1 63: 596.35 cm**-1 64: 596.76 cm**-1 65: 597.91 cm**-1 66: 599.45 cm**-1 67: 615.94 cm**-1 68: 625.50 cm**-1 69: 655.36 cm**-1 70: 668.52 cm**-1 71: 670.30 cm**-1 72: 690.37 cm**-1 73: 702.21 cm**-1 74: 712.01 cm**-1 75: 720.05 cm**-1 76: 760.48 cm**-1 77: 761.20 cm**-1 78: 761.68 cm**-1 79: 783.02 cm**-1 80: 788.13 cm**-1 81: 792.47 cm**-1 82: 799.85 cm**-1 83: 800.13 cm**-1 84: 801.21 cm**-1 85: 881.06 cm**-1 86: 881.37 cm**-1 87: 882.99 cm**-1 88: 908.74 cm**-1 89: 909.75 cm**-1 90: 922.68 cm**-1 91: 925.01 cm**-1 92: 937.81 cm**-1 93: 946.60 cm**-1 94: 949.86 cm**-1 95: 954.63 cm**-1 96: 963.95 cm**-1 97: 964.14 cm**-1 98: 965.85 cm**-1 99: 972.15 cm**-1 100: 978.23 cm**-1 101: 1000.11 cm**-1 102: 1010.34 cm**-1 103: 1010.41 cm**-1 104: 1011.41 cm**-1 105: 1012.53 cm**-1 106: 1013.60 cm**-1 107: 1033.86 cm**-1 108: 1034.01 cm**-1 109: 1035.23 cm**-1 110: 1113.08 cm**-1 111: 1113.26 cm**-1 112: 1114.50 cm**-1 113: 1122.17 cm**-1 114: 1125.81 cm**-1 115: 1125.99 cm**-1 116: 1129.65 cm**-1 117: 1132.35 cm**-1 118: 1133.26 cm**-1 119: 1141.24 cm**-1 120: 1143.70 cm**-1 121: 1146.00 cm**-1 122: 1149.74 cm**-1 123: 1152.43 cm**-1 124: 1198.25 cm**-1 125: 1199.11 cm**-1 126: 1203.82 cm**-1 127: 1237.18 cm**-1 128: 1267.25 cm**-1 129: 1269.52 cm**-1 130: 1269.95 cm**-1 131: 1298.36 cm**-1 132: 1311.69 cm**-1 133: 1317.16 cm**-1 134: 1320.12 cm**-1 135: 1323.12 cm**-1 136: 1345.95 cm**-1 137: 1357.37 cm**-1 138: 1363.72 cm**-1 139: 1374.18 cm**-1 140: 1375.62 cm**-1 141: 1379.42 cm**-1 142: 1380.71 cm**-1 143: 1381.95 cm**-1 144: 1388.42 cm**-1 145: 1411.78 cm**-1 146: 1416.05 cm**-1 147: 1417.81 cm**-1 148: 1421.22 cm**-1 149: 1421.74 cm**-1 150: 1425.30 cm**-1 151: 1426.17 cm**-1 152: 1433.68 cm**-1 153: 1438.83 cm**-1 154: 1439.77 cm**-1 155: 1441.50 cm**-1 156: 1445.15 cm**-1 157: 1452.12 cm**-1 158: 1452.98 cm**-1 159: 1456.09 cm**-1 160: 1487.86 cm**-1 161: 1489.77 cm**-1 162: 1493.01 cm**-1 163: 1526.08 cm**-1 164: 1526.36 cm**-1 165: 1526.52 cm**-1 166: 1533.45 cm**-1 167: 1539.82 cm**-1 168: 1556.30 cm**-1 169: 1575.04 cm**-1 170: 1582.07 cm**-1 171: 1584.85 cm**-1 172: 1662.30 cm**-1 173: 1662.53 cm**-1 174: 1662.92 cm**-1 175: 1687.50 cm**-1 176: 1687.71 cm**-1 177: 1689.12 cm**-1 178: 2372.96 cm**-1 179: 3037.65 cm**-1 180: 3039.47 cm**-1 181: 3041.36 cm**-1 182: 3046.51 cm**-1 183: 3051.99 cm**-1 184: 3052.44 cm**-1 185: 3052.99 cm**-1 186: 3092.01 cm**-1 187: 3096.96 cm**-1 188: 3100.63 cm**-1 189: 3144.72 cm**-1 190: 3144.90 cm**-1 191: 3145.06 cm**-1 192: 3148.96 cm**-1 193: 3151.12 cm**-1 194: 3183.57 cm**-1 195: 3184.60 cm**-1 196: 3184.93 cm**-1 197: 3186.43 cm**-1 198: 3186.60 cm**-1 199: 3186.81 cm**-1 200: 3197.92 cm**-1 201: 3198.82 cm**-1 202: 3199.14 cm**-1 203: 3211.54 cm**-1 204: 3211.91 cm**-1 205: 3213.33 cm**-1 206: 3214.61 cm**-1 207: 3215.02 cm**-1 208: 3219.38 cm**-1 209: 3843.69 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 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-0.000487 194 0.024997 0.007037 0.364393 -0.011598 0.021380 0.000015 195 0.000011 0.000005 -0.000007 0.000009 -0.000001 0.000096 196 0.000005 0.000000 -0.000001 0.000000 0.000000 0.000011 197 0.000002 0.000004 -0.000002 0.000002 0.000003 0.000078 198 -0.000004 -0.000006 0.000003 -0.000004 -0.000001 -0.000039 199 -0.000002 -0.000002 0.000003 0.000002 0.000000 -0.000007 200 -0.000000 0.000003 0.000006 -0.000006 0.000007 -0.000011 201 0.000018 0.000010 0.000004 -0.000006 0.000015 -0.000036 202 0.000009 0.000003 -0.000002 -0.000001 0.000004 0.000014 203 -0.000039 -0.000024 0.000009 -0.000009 -0.000014 -0.000142 204 -0.000006 -0.000008 -0.000000 -0.000006 -0.000003 -0.000146 205 0.000025 0.000020 -0.000058 0.000030 -0.000026 0.000069 206 0.000011 0.000017 -0.000042 0.000023 -0.000018 0.000007 207 -0.000014 -0.000005 0.000003 0.000010 -0.000007 -0.000107 208 0.000021 -0.000018 0.000016 -0.000051 0.000020 -0.000096 209 -0.000011 0.000010 -0.000006 0.000024 -0.000008 0.000004 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 11: 5.56 1.412540 ( 0.601367 -0.925288 -0.441294) 12: 10.07 4.627548 ( 0.361238 -2.084052 -0.392151) 13: 12.35 1.574131 ( 0.786968 -0.621843 -0.753741) 14: 16.40 6.612432 ( -1.391807 -1.010029 1.911844) 15: 40.70 0.038660 ( -0.192762 -0.038765 0.000383) 16: 44.15 1.996791 ( -1.271774 0.243338 -0.565836) 17: 48.59 1.228334 ( -0.041744 1.105269 0.070516) 18: 65.32 0.332229 ( 0.340907 0.063887 -0.460359) 19: 85.51 4.661523 ( 1.687675 0.467453 -1.262839) 20: 104.14 6.507364 ( -0.340604 2.527696 0.045904) 21: 112.89 3.106369 ( -0.771636 -0.696829 -1.423157) 22: 117.38 7.270921 ( 0.204602 -2.687197 -0.089619) 23: 131.36 0.073562 ( 0.194458 0.188081 -0.019339) 24: 134.06 1.447525 ( -0.360187 1.136908 0.158846) 25: 139.64 57.280561 ( -0.389750 7.557283 0.127013) 26: 140.92 17.866968 ( -0.080590 4.223918 0.137798) 27: 146.96 9.356430 ( -0.310124 -3.042009 0.080218) 28: 149.80 4.120970 ( -1.983736 0.114917 0.415396) 29: 151.39 17.395295 ( 3.983214 0.278309 1.204925) 30: 157.68 31.528232 ( -0.239650 -5.598702 -0.354021) 31: 169.62 11.838489 ( -3.241513 0.465074 -1.055835) 32: 175.93 35.871939 ( 0.268843 -5.981544 0.144183) 33: 187.53 12.258949 ( 1.797706 -0.130908 3.001677) 34: 209.01 48.483491 ( 6.421726 -0.339156 2.670187) 35: 235.93 78.276085 ( -8.783898 0.362710 0.993808) 36: 251.46 101.638952 ( -0.189366 -10.078793 0.144997) 37: 255.10 11.428196 ( -0.754307 -1.596642 -2.882699) 38: 273.35 3.102042 ( -1.184703 0.292761 -1.269965) 39: 279.68 105.816687 ( 0.288308 10.276948 0.343379) 40: 288.30 50.320733 ( 6.973136 0.843688 0.992115) 41: 291.42 24.855328 ( -0.526481 4.957028 0.077592) 42: 309.26 12.131215 ( 0.864398 -3.373784 0.040174) 43: 320.36 13.835351 ( -3.438192 -1.064316 -0.938837) 44: 320.93 16.570550 ( -0.909321 3.957369 -0.287945) 45: 327.35 15.938729 ( -0.295836 3.975923 -0.207961) 46: 331.16 0.303818 ( 0.408919 -0.327689 0.170947) 47: 337.36 2.043850 ( 0.142828 1.421516 0.052372) 48: 389.72 23.071717 ( -2.623777 -0.206172 -4.018085) 49: 410.22 17.527431 ( 2.129549 0.296442 -3.592294) 50: 418.61 0.991250 ( 0.751869 -0.651854 -0.032101) 51: 421.28 9.876658 ( 0.491331 -3.008199 -0.765500) 52: 442.75 9.325106 ( 0.166661 3.048976 -0.032795) 53: 447.11 0.982737 ( 0.099759 0.982790 0.083118) 54: 451.71 16.613482 ( -3.973978 0.200979 0.883510) 55: 461.94 355.041060 ( -7.871313 -0.814759 17.100283) 56: 482.51 0.172531 ( 0.161932 0.133829 -0.358328) 57: 523.46 14.542442 ( -0.251976 3.805067 -0.020303) 58: 528.55 8.402697 ( -2.762818 -0.525297 -0.702565) 59: 546.99 26.060307 ( 2.072424 0.054865 4.665014) 60: 576.52 4.532666 ( -0.036966 -2.127814 -0.060870) 61: 580.83 0.689155 ( -0.771219 -0.068070 0.299570) 62: 581.90 0.547303 ( 0.693902 -0.008794 -0.256370) 63: 596.35 0.334103 ( -0.306916 0.450288 0.192733) 64: 596.76 1.330570 ( 0.841128 0.160215 -0.772919) 65: 597.91 0.330779 ( 0.089997 -0.564962 0.059144) 66: 599.45 2.680699 ( -0.516858 -0.052754 -1.552667) 67: 615.94 0.825243 ( 0.315509 0.159635 0.836788) 68: 625.50 0.329139 ( 0.115096 -0.434141 0.356950) 69: 655.36 92.300252 ( -4.140807 0.055745 -8.668960) 70: 668.52 0.050682 ( -0.148118 0.088040 -0.144888) 71: 670.30 1.852678 ( 0.073499 -1.358224 -0.050043) 72: 690.37 0.559175 ( 0.625156 -0.121537 0.391898) 73: 702.21 2.248045 ( -1.499314 -0.001246 0.010114) 74: 712.01 3.508040 ( -0.184341 -1.841957 0.285052) 75: 720.05 14.772315 ( 0.002925 0.145594 3.840717) 76: 760.48 27.623104 ( -1.208966 -5.097126 -0.425219) 77: 761.20 199.200136 (-13.884849 1.042226 -2.307570) 78: 761.68 74.057927 ( -0.057571 -8.603498 -0.185555) 79: 783.02 5.981207 ( -2.368964 0.007923 0.607579) 80: 788.13 13.308872 ( -3.527452 0.580576 0.727246) 81: 792.47 48.839198 ( -0.508551 -6.969168 -0.106186) 82: 799.85 0.632496 ( -0.234998 -0.759754 0.006740) 83: 800.13 0.691770 ( -0.336443 0.758203 0.060859) 84: 801.21 0.133127 ( 0.213472 0.295529 0.014822) 85: 881.06 0.108661 ( -0.231557 0.208861 -0.106860) 86: 881.37 0.353418 ( -0.569798 -0.093744 -0.141279) 87: 882.99 0.308465 ( -0.029538 0.527235 -0.172093) 88: 908.74 48.796841 ( 1.981121 1.565743 6.513098) 89: 909.75 12.207004 ( 0.548237 -3.327183 0.914491) 90: 922.68 49.639697 ( 5.944156 0.750839 3.707148) 91: 925.01 7.612546 ( -2.584192 -0.348349 -0.901749) 92: 937.81 49.186209 ( 0.362930 -6.995356 0.345659) 93: 946.60 10.180899 ( -0.840491 2.994445 -0.712582) 94: 949.86 22.504954 ( -0.563547 -0.440753 4.689681) 95: 954.63 2.861412 ( -1.386636 -0.080443 -0.965496) 96: 963.95 0.560610 ( -0.620402 0.379387 -0.178261) 97: 964.14 4.827969 ( -2.090130 0.040015 -0.676553) 98: 965.85 1.924594 ( 0.131168 -1.379800 -0.059505) 99: 972.15 36.579491 ( -0.186399 6.022280 -0.526208) 100: 978.23 4.250992 ( 2.019021 0.186699 0.373753) 101: 1000.11 70.797949 ( 4.363727 0.254526 -7.189649) 102: 1010.34 0.007440 ( -0.061030 -0.059438 0.013503) 103: 1010.41 0.116723 ( 0.237930 -0.032294 -0.243043) 104: 1011.41 0.037129 ( 0.117500 -0.147713 -0.038777) 105: 1012.53 18.522080 ( 0.751622 -3.670655 -2.117413) 106: 1013.60 18.716250 ( -0.749911 -2.278366 3.600407) 107: 1033.86 20.770672 ( -0.110137 -4.481595 -0.820882) 108: 1034.01 8.686330 ( -0.591278 1.159236 -2.644407) 109: 1035.23 39.158269 ( 3.176255 0.252289 -5.385724) 110: 1113.08 2.063311 ( -0.024877 1.435693 -0.038448) 111: 1113.26 0.432103 ( -0.067407 0.224216 0.614237) 112: 1114.50 3.257595 ( -0.179732 -0.259535 1.777057) 113: 1122.17 8.651892 ( 2.123178 0.054744 2.034947) 114: 1125.81 6.920108 ( -0.810878 2.237832 1.120130) 115: 1125.99 4.629990 ( -1.181313 -1.317698 1.223994) 116: 1129.65 61.364881 ( -0.594375 -7.806976 -0.250436) 117: 1132.35 25.218154 ( 5.005682 -0.396706 -0.062684) 118: 1133.26 14.890199 ( -2.236966 0.095170 -3.142790) 119: 1141.24 12.001598 ( -3.343747 0.144467 0.894474) 120: 1143.70 16.589925 ( -0.066929 -4.069489 -0.157167) 121: 1146.00 4.074250 ( -1.268863 0.082608 -1.567614) 122: 1149.74 1.377799 ( 1.032501 -0.502280 -0.243835) 123: 1152.43 5.118069 ( 0.246669 2.247810 0.067622) 124: 1198.25 12.807379 ( -0.894422 3.463543 0.106088) 125: 1199.11 6.714297 ( -2.197091 -1.318914 0.384128) 126: 1203.82 2.185441 ( -1.396771 -0.472150 0.107455) 127: 1237.18 0.700803 ( 0.271677 0.745267 -0.267529) 128: 1267.25 2.224612 ( -0.478692 0.112250 -1.408143) 129: 1269.52 11.639400 ( -1.357399 -0.827082 3.018742) 130: 1269.95 16.957550 ( -1.558811 0.228598 3.804655) 131: 1298.36 45.489617 ( -6.586444 -0.323810 1.415458) 132: 1311.69 16.376339 ( -3.307330 -0.710527 2.221050) 133: 1317.16 59.864347 ( 0.038961 -7.730499 0.319699) 134: 1320.12 29.897228 ( 2.544663 -0.842387 -4.765742) 135: 1323.12 8.802406 ( 1.340158 -1.487296 -2.189596) 136: 1345.95 8.109823 ( 2.769893 0.391362 0.533248) 137: 1357.37 71.833721 ( -7.874248 2.709972 -1.576703) 138: 1363.72 156.829987 ( 1.909596 12.373182 0.296298) 139: 1374.18 3.834835 ( 0.812123 0.104340 1.778877) 140: 1375.62 44.303383 ( 0.040068 -6.647621 -0.333042) 141: 1379.42 18.300000 ( -4.265758 0.270931 0.172941) 142: 1380.71 27.990150 ( 0.314153 -5.279441 0.137718) 143: 1381.95 27.933199 ( 1.518301 0.001614 -5.062406) 144: 1388.42 7.908163 ( 0.704513 0.304403 2.705395) 145: 1411.78 2.913334 ( -1.182561 -0.470609 1.137282) 146: 1416.05 7.153862 ( 0.244201 -2.655013 -0.212446) 147: 1417.81 8.644872 ( -0.302520 -1.046204 2.731082) 148: 1421.22 19.122934 ( 2.617478 1.223274 3.282582) 149: 1421.74 21.325107 ( -2.487617 -0.738681 -3.819845) 150: 1425.30 25.782704 ( 4.998750 0.318711 0.832839) 151: 1426.17 12.330148 ( 3.495049 -0.075179 0.330347) 152: 1433.68 15.716814 ( 0.781914 -3.759602 -0.985299) 153: 1438.83 14.757110 ( 3.592037 0.033238 -1.361352) 154: 1439.77 47.601145 ( 0.137603 -6.863969 -0.684209) 155: 1441.50 64.081346 ( 5.108710 -0.594847 -6.134215) 156: 1445.15 50.575669 ( -2.732154 -2.646117 6.009082) 157: 1452.12 0.038562 ( 0.009987 0.030348 0.193757) 158: 1452.98 19.584820 ( -0.593031 -0.919601 4.288061) 159: 1456.09 36.403512 ( 2.762338 -0.517451 -5.339030) 160: 1487.86 87.474621 ( 9.323169 0.737177 -0.098521) 161: 1489.77 221.264316 ( 0.482650 -14.852394 -0.661622) 162: 1493.01 113.021616 ( -7.571021 -1.195948 7.366883) 163: 1526.08 0.928764 ( 0.829407 0.079153 -0.484337) 164: 1526.36 3.335410 ( 0.202695 1.636570 -0.784833) 165: 1526.52 56.175359 ( 1.296476 -0.041489 -7.381923) 166: 1533.45 250.818254 ( -0.189505 -15.835619 0.124538) 167: 1539.82 89.535089 ( 7.246927 -0.337885 -6.074781) 168: 1556.30 336.905469 ( 8.368762 0.118910 16.335702) 169: 1575.04 19.410903 ( 4.390920 0.254142 0.257178) 170: 1582.07 104.425120 ( 0.034752 -10.155475 1.135888) 171: 1584.85 67.898312 ( -0.792804 -1.585027 -8.047202) 172: 1662.30 17.407004 ( -0.692428 4.087376 -0.470008) 173: 1662.53 11.424210 ( 1.604758 2.941259 0.444925) 174: 1662.92 11.483027 ( 2.784923 -0.588204 -1.838817) 175: 1687.50 7.224262 ( 1.818608 1.957103 -0.294404) 176: 1687.71 10.579153 ( 1.267868 -2.989897 0.179385) 177: 1689.12 25.609080 ( -1.044856 -0.313403 -4.941572) 178: 2372.96 263.507745 (-15.696191 -1.312782 -3.926060) 179: 3037.65 6.779900 ( 1.945150 0.319027 1.701328) 180: 3039.47 12.297537 ( -3.363958 -0.281489 -0.949784) 181: 3041.36 9.763383 ( 0.043019 3.123675 -0.064714) 182: 3046.51 6.510820 ( -0.864418 0.090451 2.399045) 183: 3051.99 17.888767 ( 0.661945 -3.106173 -2.793257) 184: 3052.44 35.311559 ( 1.547959 1.510874 -5.534676) 185: 3052.99 22.241665 ( 1.962806 -0.607208 4.245039) 186: 3092.01 0.752080 ( -0.360618 0.571905 -0.543102) 187: 3096.96 2.911363 ( 0.228976 1.689044 -0.077867) 188: 3100.63 10.191854 ( 0.888540 -0.394473 -3.040846) 189: 3144.72 0.868840 ( -0.841302 0.250934 -0.313181) 190: 3144.90 0.884987 ( -0.860242 -0.223406 -0.308319) 191: 3145.06 15.277593 ( 0.448766 -3.862624 -0.395397) 192: 3148.96 15.711275 ( 1.194559 0.466708 -3.750532) 193: 3151.12 0.865060 ( 0.275678 0.826543 0.325406) 194: 3183.57 0.213757 ( -0.422539 0.112824 -0.149962) 195: 3184.60 0.020755 ( 0.013665 0.093693 -0.108583) 196: 3184.93 3.198696 ( 1.145565 0.027768 1.373174) 197: 3186.43 2.438091 ( 0.070541 -0.998344 -1.198509) 198: 3186.60 0.621865 ( 0.030864 0.599807 -0.511022) 199: 3186.81 1.824602 ( 0.126389 0.900321 -0.999024) 200: 3197.92 8.297161 ( -1.563011 -0.055805 2.418893) 201: 3198.82 7.480350 ( 0.301836 1.640577 -2.167430) 202: 3199.14 7.549215 ( 0.323021 -1.482786 -2.290462) 203: 3211.54 0.332962 ( 0.098711 -0.228106 -0.520755) 204: 3211.91 0.270158 ( 0.105839 0.144328 -0.487981) 205: 3213.33 0.996672 ( -0.992501 -0.073006 0.079275) 206: 3214.61 3.343910 ( 0.012235 1.812483 -0.242208) 207: 3215.02 2.751950 ( -0.053538 1.626768 0.320482) 208: 3219.38 2.783329 ( 1.662991 0.083236 -0.104210) 209: 3843.69 278.038979 ( 8.492555 -0.237568 14.347789) The first frequency considered to be a vibration is 11 The total number of vibrations considered is 199 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 563.47 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. 5.56 E(vib) ... 0.58 freq. 10.07 E(vib) ... 0.58 freq. 12.35 E(vib) ... 0.58 freq. 16.40 E(vib) ... 0.57 freq. 40.70 E(vib) ... 0.54 freq. 44.15 E(vib) ... 0.53 freq. 48.59 E(vib) ... 0.53 freq. 65.32 E(vib) ... 0.50 freq. 85.51 E(vib) ... 0.48 freq. 104.14 E(vib) ... 0.46 freq. 112.89 E(vib) ... 0.45 freq. 117.38 E(vib) ... 0.44 freq. 131.36 E(vib) ... 0.42 freq. 134.06 E(vib) ... 0.42 freq. 139.64 E(vib) ... 0.42 freq. 140.92 E(vib) ... 0.41 freq. 146.96 E(vib) ... 0.41 freq. 149.80 E(vib) ... 0.40 freq. 151.39 E(vib) ... 0.40 freq. 157.68 E(vib) ... 0.40 freq. 169.62 E(vib) ... 0.38 freq. 175.93 E(vib) ... 0.38 freq. 187.53 E(vib) ... 0.36 freq. 209.01 E(vib) ... 0.34 freq. 235.93 E(vib) ... 0.32 freq. 251.46 E(vib) ... 0.30 freq. 255.10 E(vib) ... 0.30 freq. 273.35 E(vib) ... 0.29 freq. 279.68 E(vib) ... 0.28 freq. 288.30 E(vib) ... 0.27 freq. 291.42 E(vib) ... 0.27 freq. 309.26 E(vib) ... 0.26 freq. 320.36 E(vib) ... 0.25 freq. 320.93 E(vib) ... 0.25 freq. 327.35 E(vib) ... 0.24 freq. 331.16 E(vib) ... 0.24 freq. 337.36 E(vib) ... 0.24 freq. 389.72 E(vib) ... 0.20 freq. 410.22 E(vib) ... 0.19 freq. 418.61 E(vib) ... 0.18 freq. 421.28 E(vib) ... 0.18 freq. 442.75 E(vib) ... 0.17 freq. 447.11 E(vib) ... 0.17 freq. 451.71 E(vib) ... 0.16 freq. 461.94 E(vib) ... 0.16 freq. 482.51 E(vib) ... 0.15 freq. 523.46 E(vib) ... 0.13 freq. 528.55 E(vib) ... 0.13 freq. 546.99 E(vib) ... 0.12 freq. 576.52 E(vib) ... 0.11 freq. 580.83 E(vib) ... 0.11 freq. 581.90 E(vib) ... 0.11 freq. 596.35 E(vib) ... 0.10 freq. 596.76 E(vib) ... 0.10 freq. 597.91 E(vib) ... 0.10 freq. 599.45 E(vib) ... 0.10 freq. 615.94 E(vib) ... 0.10 freq. 625.50 E(vib) ... 0.09 freq. 655.36 E(vib) ... 0.08 freq. 668.52 E(vib) ... 0.08 freq. 670.30 E(vib) ... 0.08 freq. 690.37 E(vib) ... 0.07 freq. 702.21 E(vib) ... 0.07 freq. 712.01 E(vib) ... 0.07 freq. 720.05 E(vib) ... 0.07 freq. 760.48 E(vib) ... 0.06 freq. 761.20 E(vib) ... 0.06 freq. 761.68 E(vib) ... 0.06 freq. 783.02 E(vib) ... 0.05 freq. 788.13 E(vib) ... 0.05 freq. 792.47 E(vib) ... 0.05 freq. 799.85 E(vib) ... 0.05 freq. 800.13 E(vib) ... 0.05 freq. 801.21 E(vib) ... 0.05 freq. 881.06 E(vib) ... 0.04 freq. 881.37 E(vib) ... 0.04 freq. 882.99 E(vib) ... 0.04 freq. 908.74 E(vib) ... 0.03 freq. 909.75 E(vib) ... 0.03 freq. 922.68 E(vib) ... 0.03 freq. 925.01 E(vib) ... 0.03 freq. 937.81 E(vib) ... 0.03 freq. 946.60 E(vib) ... 0.03 freq. 949.86 E(vib) ... 0.03 freq. 954.63 E(vib) ... 0.03 freq. 963.95 E(vib) ... 0.03 freq. 964.14 E(vib) ... 0.03 freq. 965.85 E(vib) ... 0.03 freq. 972.15 E(vib) ... 0.03 freq. 978.23 E(vib) ... 0.03 freq. 1000.11 E(vib) ... 0.02 freq. 1010.34 E(vib) ... 0.02 freq. 1010.41 E(vib) ... 0.02 freq. 1011.41 E(vib) ... 0.02 freq. 1012.53 E(vib) ... 0.02 freq. 1013.60 E(vib) ... 0.02 freq. 1033.86 E(vib) ... 0.02 freq. 1034.01 E(vib) ... 0.02 freq. 1035.23 E(vib) ... 0.02 freq. 1113.08 E(vib) ... 0.01 freq. 1113.26 E(vib) ... 0.01 freq. 1114.50 E(vib) ... 0.01 freq. 1122.17 E(vib) ... 0.01 freq. 1125.81 E(vib) ... 0.01 freq. 1125.99 E(vib) ... 0.01 freq. 1129.65 E(vib) ... 0.01 freq. 1132.35 E(vib) ... 0.01 freq. 1133.26 E(vib) ... 0.01 freq. 1141.24 E(vib) ... 0.01 freq. 1143.70 E(vib) ... 0.01 freq. 1146.00 E(vib) ... 0.01 freq. 1149.74 E(vib) ... 0.01 freq. 1152.43 E(vib) ... 0.01 freq. 1198.25 E(vib) ... 0.01 freq. 1199.11 E(vib) ... 0.01 freq. 1203.82 E(vib) ... 0.01 freq. 1237.18 E(vib) ... 0.01 freq. 1267.25 E(vib) ... 0.01 freq. 1269.52 E(vib) ... 0.01 freq. 1269.95 E(vib) ... 0.01 freq. 1298.36 E(vib) ... 0.01 freq. 1311.69 E(vib) ... 0.01 freq. 1317.16 E(vib) ... 0.01 freq. 1320.12 E(vib) ... 0.01 freq. 1323.12 E(vib) ... 0.01 freq. 1345.95 E(vib) ... 0.01 freq. 1357.37 E(vib) ... 0.01 freq. 1363.72 E(vib) ... 0.01 freq. 1374.18 E(vib) ... 0.01 freq. 1375.62 E(vib) ... 0.01 freq. 1379.42 E(vib) ... 0.01 freq. 1380.71 E(vib) ... 0.01 freq. 1381.95 E(vib) ... 0.01 freq. 1388.42 E(vib) ... 0.00 freq. 1411.78 E(vib) ... 0.00 freq. 1416.05 E(vib) ... 0.00 freq. 1417.81 E(vib) ... 0.00 freq. 1421.22 E(vib) ... 0.00 freq. 1421.74 E(vib) ... 0.00 freq. 1425.30 E(vib) ... 0.00 freq. 1426.17 E(vib) ... 0.00 freq. 1433.68 E(vib) ... 0.00 freq. 1438.83 E(vib) ... 0.00 freq. 1439.77 E(vib) ... 0.00 freq. 1441.50 E(vib) ... 0.00 freq. 1445.15 E(vib) ... 0.00 freq. 1452.12 E(vib) ... 0.00 freq. 1452.98 E(vib) ... 0.00 freq. 1456.09 E(vib) ... 0.00 freq. 1487.86 E(vib) ... 0.00 freq. 1489.77 E(vib) ... 0.00 freq. 1493.01 E(vib) ... 0.00 freq. 1526.08 E(vib) ... 0.00 freq. 1526.36 E(vib) ... 0.00 freq. 1526.52 E(vib) ... 0.00 freq. 1533.45 E(vib) ... 0.00 freq. 1539.82 E(vib) ... 0.00 freq. 1556.30 E(vib) ... 0.00 freq. 1575.04 E(vib) ... 0.00 freq. 1582.07 E(vib) ... 0.00 freq. 1584.85 E(vib) ... 0.00 freq. 1662.30 E(vib) ... 0.00 freq. 1662.53 E(vib) ... 0.00 freq. 1662.92 E(vib) ... 0.00 freq. 1687.50 E(vib) ... 0.00 freq. 1687.71 E(vib) ... 0.00 freq. 1689.12 E(vib) ... 0.00 freq. 2372.96 E(vib) ... 0.00 freq. 3037.65 E(vib) ... 0.00 freq. 3039.47 E(vib) ... 0.00 freq. 3041.36 E(vib) ... 0.00 freq. 3046.51 E(vib) ... 0.00 freq. 3051.99 E(vib) ... 0.00 freq. 3052.44 E(vib) ... 0.00 freq. 3052.99 E(vib) ... 0.00 freq. 3092.01 E(vib) ... 0.00 freq. 3096.96 E(vib) ... 0.00 freq. 3100.63 E(vib) ... 0.00 freq. 3144.72 E(vib) ... 0.00 freq. 3144.90 E(vib) ... 0.00 freq. 3145.06 E(vib) ... 0.00 freq. 3148.96 E(vib) ... 0.00 freq. 3151.12 E(vib) ... 0.00 freq. 3183.57 E(vib) ... 0.00 freq. 3184.60 E(vib) ... 0.00 freq. 3184.93 E(vib) ... 0.00 freq. 3186.43 E(vib) ... 0.00 freq. 3186.60 E(vib) ... 0.00 freq. 3186.81 E(vib) ... 0.00 freq. 3197.92 E(vib) ... 0.00 freq. 3198.82 E(vib) ... 0.00 freq. 3199.14 E(vib) ... 0.00 freq. 3211.54 E(vib) ... 0.00 freq. 3211.91 E(vib) ... 0.00 freq. 3213.33 E(vib) ... 0.00 freq. 3214.61 E(vib) ... 0.00 freq. 3215.02 E(vib) ... 0.00 freq. 3219.38 E(vib) ... 0.00 freq. 3843.69 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 ... -2896.24975634 Eh Zero point energy ... 0.56312975 Eh 353.37 kcal/mol Thermal vibrational correction ... 0.03097453 Eh 19.44 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 -2895.65281951 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03380707 Eh 21.21 kcal/mol Non-thermal (ZPE) correction 0.56312975 Eh 353.37 kcal/mol ----------------------------------------------------------------------- Total correction 0.59693683 Eh 374.58 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2895.65281951 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2895.65187531 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: 0.004100 0.002796 0.002330 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00169175 Eh 1.06 kcal/mol Vibrational entropy ... 0.05674907 Eh 35.61 kcal/mol Rotational entropy ... 0.01774320 Eh 11.13 kcal/mol Translational entropy ... 0.02131990 Eh 13.38 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09750392 Eh 61.18 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2895.65187531 Eh Total entropy correction ... -0.09750392 Eh -61.18 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2895.74937922 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.50037712 Eh 313.99 kcal/mol Timings for individual modules: Sum of individual times ... 8505.310 sec (= 141.755 min) GTO integral calculation ... 2.979 sec (= 0.050 min) 0.0 % SCF iterations ... 310.840 sec (= 5.181 min) 3.7 % Analytical frequency calculation... 8191.490 sec (= 136.525 min) 96.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 21 minutes 56 seconds 570 msec