***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 3.0.2 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmytro Bykov : SCF Hessian Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Extrapolation schemes; parallel MDCI Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CIS Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD Barbara Sandhoefer : DKH picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF convergence, NEVPT2 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, T. Risthaus : VdW corrections, initial TS optimization, DFT functionals, gCP Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, 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) Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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 Your calculation utilizes the basis: Ahlrichs-VDZ Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). Your calculation utilizes the basis: Ahlrichs SVPalls1+f Cite in your paper: Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian calculation will be started on localhost INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = DHAradical.inp | 1> # DHA radical vibrations | 2> ! UKS NumFREQ O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %freq | 9> restart true | 10> end | 11> | 12> %scf | 13> SOSCFStart 0.00033 | 14> end | 15> | 16> %MaxCore 4000 | 17> | 18> * xyz 0 2 | 19> C -3.71252314302341 1.11894457175073 0.16685285539062 | 20> C -3.80173810450039 -0.26739367568435 0.00527436952144 | 21> C -2.47170535848197 1.72483818921997 0.23869585631249 | 22> C -1.28156076287716 0.96461352661471 0.15107454290087 | 23> C -1.37888681252768 -0.44275362795561 -0.01147523476523 | 24> C -2.63907668069801 -1.03032941828465 -0.08145376895575 | 25> C -0.01152917640861 1.58129784804592 0.22282499980734 newGTO "def2-TZVPP" end | 26> C 1.19701370751664 0.85290584310253 0.13623953507917 | 27> C 1.16593605858444 -0.55755573411589 -0.02539093293882 | 28> C -0.14230920145176 -1.28466760971658 -0.10379180074700 | 29> C 2.45151832400202 1.50316789360597 0.20812478679520 | 30> C 3.63187015986489 0.78814929273952 0.12216617398847 | 31> C 3.59483018263647 -0.60081118740723 -0.03779023438365 | 32> C 2.36730738593978 -1.25619947836190 -0.10926840158587 | 33> H -4.62101473148851 1.72204319137269 0.23666509141948 | 34> H -4.77869978712855 -0.75295350021421 -0.05289820948000 | 35> H -2.39340311814391 2.80777044412944 0.36615599828825 | 36> H -2.71453497486337 -2.11440959897894 -0.20829555316391 | 37> H 0.03880685165284 2.65875330889577 0.35077239005486 | 38> H 2.47330846908899 2.58884498123866 0.33493804870818 | 39> H 4.59143662601073 1.30796290329222 0.17954885309351 | 40> H 4.52377564145136 -1.17145133615711 -0.10698152310178 | 41> H 2.34222700069413 -2.34253118943360 -0.23557363965760 | 42> H -0.17347264669818 -2.05614265242138 0.68856846101876 | 43> H -0.17357590915076 -1.86909298527670 -1.04198266359901 | 44> * | 45> | 46> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.712523 1.118945 0.166853 C -3.801738 -0.267394 0.005274 C -2.471705 1.724838 0.238696 C -1.281561 0.964614 0.151075 C -1.378887 -0.442754 -0.011475 C -2.639077 -1.030329 -0.081454 C -0.011529 1.581298 0.222825 C 1.197014 0.852906 0.136240 C 1.165936 -0.557556 -0.025391 C -0.142309 -1.284668 -0.103792 C 2.451518 1.503168 0.208125 C 3.631870 0.788149 0.122166 C 3.594830 -0.600811 -0.037790 C 2.367307 -1.256199 -0.109268 H -4.621015 1.722043 0.236665 H -4.778700 -0.752954 -0.052898 H -2.393403 2.807770 0.366156 H -2.714535 -2.114410 -0.208296 H 0.038807 2.658753 0.350772 H 2.473308 2.588845 0.334938 H 4.591437 1.307963 0.179549 H 4.523776 -1.171451 -0.106982 H 2.342227 -2.342531 -0.235574 H -0.173473 -2.056143 0.688568 H -0.173576 -1.869093 -1.041983 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -7.015652006158803 2.114498799646678 0.315306201351038 1 C 6.0000 0 12.011 -7.184243850398629 -0.505300816985980 0.009967113924623 2 C 6.0000 0 12.011 -4.670846211276574 3.259471802954386 0.451069797732424 3 C 6.0000 0 12.011 -2.421798865817026 1.822855390377760 0.285489511889981 4 C 6.0000 0 12.011 -2.605718445352931 -0.836683101636163 -0.021685051028737 5 C 6.0000 0 12.011 -4.987132172937180 -1.947040428280384 -0.153925315902064 6 C 6.0000 0 12.011 -0.021786985961939 2.988219868965811 0.421078225426928 7 C 6.0000 0 12.011 2.262028085756164 1.611758461484990 0.257455409912389 8 C 6.0000 0 12.011 2.203299840388156 -1.053627641876446 -0.047981909539130 9 C 6.0000 0 12.011 -0.268925417080855 -2.427669955483568 -0.196138078358353 10 C 6.0000 0 12.011 4.632698244653444 2.840575652218561 0.393298848723678 11 C 6.0000 0 12.011 6.863239956105437 1.489386315921422 0.230860611667182 12 C 6.0000 0 12.011 6.793244543137043 -1.135368602395701 -0.071413193521793 13 C 6.0000 0 12.011 4.473562634235205 -2.373872983678726 -0.206487354088621 14 H 1.0000 0 1.008 -8.732452303328934 3.254190022478127 0.447232208242254 15 H 1.0000 0 1.008 -9.030433873900744 -1.422875906982273 -0.099963128891997 16 H 1.0000 0 1.008 -4.522876421365160 5.305917186323082 0.691934559057331 17 H 1.0000 0 1.008 -5.129727683442578 -3.995655077004456 -0.393621550393424 18 H 1.0000 0 1.008 0.073334321743577 5.024315611469939 0.662863752544688 19 H 1.0000 0 1.008 4.673875651286227 4.892208017717568 0.632941183888437 20 H 1.0000 0 1.008 8.676557784415692 2.471691680550823 0.339298160006393 21 H 1.0000 0 1.008 8.548697053647009 -2.213722204553060 -0.202165780052134 22 H 1.0000 0 1.008 4.426167574787687 -4.426742408198308 -0.445169663323914 23 H 1.0000 0 1.008 -0.327815793986039 -3.885546505350842 1.301205815781088 24 H 1.0000 0 1.008 -0.328010931741332 -3.532073861006269 -1.969061870495925 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.398571 0.000 0.000 C 1 2 0 1.382714 119.842 0.000 C 3 1 2 1.414943 121.075 0.000 C 4 3 1 1.420062 118.811 359.919 C 5 4 3 1.392200 119.082 0.090 C 4 3 1 1.413658 121.208 179.935 C 7 4 3 1.413728 122.693 180.127 C 8 7 4 1.420032 120.001 359.795 C 9 8 7 1.498781 120.459 359.928 C 8 7 4 1.414846 121.203 179.820 C 11 8 7 1.382704 121.070 180.047 C 12 11 8 1.398631 119.871 359.966 C 9 8 7 1.392276 119.104 179.966 H 1 2 3 1.092684 120.097 180.029 H 2 1 3 1.092523 120.248 180.037 H 3 1 2 1.093215 120.292 180.074 H 6 5 4 1.094081 119.107 179.903 H 7 4 3 1.086193 118.707 0.194 H 11 8 7 1.093275 118.683 0.118 H 12 11 8 1.092825 120.021 179.988 H 13 12 11 1.092409 120.231 179.962 H 14 9 8 1.093937 119.044 180.108 H 10 9 8 1.106336 108.991 236.762 H 10 9 8 1.105772 108.994 124.118 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.642916 0.000 0.000 C 1 2 0 2.612950 119.842 0.000 C 3 1 2 2.673854 121.075 0.000 C 4 3 1 2.683529 118.811 359.919 C 5 4 3 2.630877 119.082 0.090 C 4 3 1 2.671426 121.208 179.935 C 7 4 3 2.671559 122.693 180.127 C 8 7 4 2.683472 120.001 359.795 C 9 8 7 2.832285 120.459 359.928 C 8 7 4 2.673672 121.203 179.820 C 11 8 7 2.612932 121.070 180.047 C 12 11 8 2.643030 119.871 359.966 C 9 8 7 2.631020 119.104 179.966 H 1 2 3 2.064874 120.097 180.029 H 2 1 3 2.064569 120.248 180.037 H 3 1 2 2.065877 120.292 180.074 H 6 5 4 2.067513 119.107 179.903 H 7 4 3 2.052607 118.707 0.194 H 11 8 7 2.065991 118.683 0.118 H 12 11 8 2.065140 120.021 179.988 H 13 12 11 2.064354 120.231 179.962 H 14 9 8 2.067242 119.044 180.108 H 10 9 8 2.090672 108.991 236.762 H 10 9 8 2.089607 108.994 124.118 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 231 # of primitive gaussian functions ... 435 # of contracted shell ... 122 # of contracted basis functions ... 268 Highest angular momentum ... 3 Maximum contraction depth ... 6 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.003 sec) ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 28 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 General Settings: Integral files IntName .... DHAradical Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 95 Basis Dimension Dim .... 268 Nuclear Repulsion ENuc .... 779.4641290022 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 0.200000 # 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 .... 0.000330 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny 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 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.280e-04 Time for diagonalization ... 0.148 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.020 sec Total time needed ... 0.169 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28886 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 28886 Total number of batches ... 466 Average number of points per batch ... 61 Average number of grid points per atom ... 1155 Average number of shells per batch ... 69.28 (56.79%) Average number of basis functions per batch ... 147.94 (55.20%) Average number of large shells per batch ... 51.67 (74.58%) Average number of large basis fcns per batch ... 112.00 (75.70%) Maximum spatial batch extension ... 3.93, 3.76, 19.17 au Average spatial batch extension ... 0.07, 0.06, 0.13 au Time for grid setup = 0.255 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 ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 95.015086533 EX = -65.566148080 EC = -3.176714109 EX+EC = -68.742862188 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.6 sec) ------------------ -------------- 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 -538.4765249726 0.000000000000 0.00587781 0.00023099 0.0980274 0.046708233 1 -538.5081332386 -0.031608265992 0.00555163 0.00021190 0.0881812 0.039202468 2 -538.5284029335 -0.020269694896 0.00906296 0.00033348 0.0697880 0.031528931 3 -538.5519911784 -0.023588244994 0.01382756 0.00052990 0.0409607 0.019204706 4 -538.5669816552 -0.014990476769 0.00287226 0.00006304 0.0017905 0.000967182 5 -538.5670708248 -0.000089169595 0.00162210 0.00002549 0.0015162 0.000757786 6 -538.5671006984 -0.000029873554 0.00071324 0.00001927 0.0007087 0.000402877 7 -538.5671092350 -0.000008536602 0.00040019 0.00000850 0.0004423 0.000262855 *** 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 8 -538.56711234 -0.0000031087 0.000292 0.000292 0.000389 0.000007 *** Restarting incremental Fock matrix formation *** 9 -538.56711410 -0.0000017517 0.000092 0.000405 0.000173 0.000005 10 -538.56711364 0.0000004600 0.000191 0.000335 0.000145 0.000003 11 -538.56711440 -0.0000007672 0.000039 0.000154 0.000070 0.000002 12 -538.56711436 0.0000000461 0.000050 0.000109 0.000044 0.000001 13 -538.56711446 -0.0000001006 0.000011 0.000057 0.000022 0.000000 14 -538.56711445 0.0000000048 0.000019 0.000036 0.000013 0.000000 15 -538.56711446 -0.0000000087 0.000004 0.000017 0.000007 0.000000 16 -538.56711446 -0.0000000023 0.000004 0.000008 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110634 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.5 sec Total number of grid points ... 110634 Total number of batches ... 1744 Average number of points per batch ... 63 Average number of grid points per atom ... 4425 Average number of shells per batch ... 66.77 (54.73%) Average number of basis functions per batch ... 141.36 (52.75%) Average number of large shells per batch ... 49.56 (74.23%) Average number of large basis fcns per batch ... 105.97 (74.96%) Maximum spatial batch extension ... 3.90, 5.38, 44.63 au Average spatial batch extension ... 0.05, 0.05, 0.09 au Final grid set up in 0.6 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000778983 Integrated number of electrons ... 94.999942941 Previous integrated no of electrons ... 95.010094193 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -538.56633548 Eh -14655.13504 eV Components: Nuclear Repulsion : 779.46412900 Eh 21210.29726 eV Electronic Energy : -1318.03046448 Eh -35865.43230 eV One Electron Energy: -2273.55203892 Eh -61866.49621 eV Two Electron Energy: 955.52157444 Eh 26001.06391 eV Virial components: Potential Energy : -1072.24964000 Eh -29177.39605 eV Kinetic Energy : 533.68330452 Eh 14522.26101 eV Virial Ratio : 2.00914968 DFT components: N(Alpha) : 47.999971012601 electrons N(Beta) : 46.999971928001 electrons N(Total) : 94.999942940603 electrons E(X) : -66.211826049877 Eh E(C) : -3.747528790213 Eh E(XC) : -69.959354840090 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.5829e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4524e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6257e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 5.2757e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7818e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (DHAradical.gbw) **** **** DENSITY FILE WAS UPDATED (DHAradical.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAradical.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 : 0.768906 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.018906 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.058915 -273.7170 1 1.0000 -10.058822 -273.7145 2 1.0000 -10.058516 -273.7061 3 1.0000 -10.055347 -273.6199 4 1.0000 -10.055297 -273.6185 5 1.0000 -10.049716 -273.4667 6 1.0000 -10.049695 -273.4661 7 1.0000 -10.049032 -273.4481 8 1.0000 -10.049003 -273.4473 9 1.0000 -10.047361 -273.4026 10 1.0000 -10.047318 -273.4014 11 1.0000 -10.047182 -273.3977 12 1.0000 -10.047168 -273.3974 13 1.0000 -10.040550 -273.2173 14 1.0000 -0.847079 -23.0502 15 1.0000 -0.818802 -22.2807 16 1.0000 -0.767285 -20.8789 17 1.0000 -0.754101 -20.5201 18 1.0000 -0.716182 -19.4883 19 1.0000 -0.708544 -19.2805 20 1.0000 -0.671667 -18.2770 21 1.0000 -0.625953 -17.0330 22 1.0000 -0.584656 -15.9093 23 1.0000 -0.582702 -15.8561 24 1.0000 -0.563920 -15.3450 25 1.0000 -0.518705 -14.1147 26 1.0000 -0.499975 -13.6050 27 1.0000 -0.483147 -13.1471 28 1.0000 -0.444850 -12.1050 29 1.0000 -0.433434 -11.7943 30 1.0000 -0.431171 -11.7328 31 1.0000 -0.430001 -11.7009 32 1.0000 -0.423930 -11.5357 33 1.0000 -0.400426 -10.8961 34 1.0000 -0.388425 -10.5696 35 1.0000 -0.386195 -10.5089 36 1.0000 -0.374852 -10.2003 37 1.0000 -0.356929 -9.7125 38 1.0000 -0.355642 -9.6775 39 1.0000 -0.354876 -9.6567 40 1.0000 -0.330586 -8.9957 41 1.0000 -0.313586 -8.5331 42 1.0000 -0.310959 -8.4616 43 1.0000 -0.298333 -8.1181 44 1.0000 -0.251662 -6.8481 45 1.0000 -0.244539 -6.6542 46 1.0000 -0.236122 -6.4252 47 1.0000 -0.154714 -4.2100 48 0.0000 -0.031920 -0.8686 49 0.0000 -0.028508 -0.7757 50 0.0000 -0.016127 -0.4388 51 0.0000 0.030890 0.8406 52 0.0000 0.053621 1.4591 53 0.0000 0.057239 1.5576 54 0.0000 0.062024 1.6878 55 0.0000 0.087614 2.3841 56 0.0000 0.093842 2.5536 57 0.0000 0.103977 2.8294 58 0.0000 0.113163 3.0793 59 0.0000 0.118281 3.2186 60 0.0000 0.131207 3.5703 61 0.0000 0.133603 3.6355 62 0.0000 0.135332 3.6826 63 0.0000 0.153830 4.1859 64 0.0000 0.167965 4.5706 65 0.0000 0.173350 4.7171 66 0.0000 0.196061 5.3351 67 0.0000 0.210338 5.7236 68 0.0000 0.244318 6.6482 69 0.0000 0.245375 6.6770 70 0.0000 0.253033 6.8854 71 0.0000 0.261146 7.1061 72 0.0000 0.276576 7.5260 73 0.0000 0.280403 7.6302 74 0.0000 0.290034 7.8922 75 0.0000 0.291544 7.9333 76 0.0000 0.311006 8.4629 77 0.0000 0.319141 8.6843 78 0.0000 0.324820 8.8388 79 0.0000 0.361596 9.8395 80 0.0000 0.367732 10.0065 81 0.0000 0.397697 10.8219 82 0.0000 0.400244 10.8912 83 0.0000 0.415628 11.3098 84 0.0000 0.417497 11.3607 85 0.0000 0.427585 11.6352 86 0.0000 0.433656 11.8004 87 0.0000 0.454288 12.3618 88 0.0000 0.458714 12.4822 89 0.0000 0.465597 12.6695 90 0.0000 0.466158 12.6848 91 0.0000 0.470156 12.7936 92 0.0000 0.476621 12.9695 93 0.0000 0.483833 13.1658 94 0.0000 0.485019 13.1980 95 0.0000 0.494626 13.4595 96 0.0000 0.529003 14.3949 97 0.0000 0.549532 14.9535 98 0.0000 0.552420 15.0321 99 0.0000 0.553237 15.0543 100 0.0000 0.569540 15.4980 101 0.0000 0.572233 15.5713 102 0.0000 0.573028 15.5929 103 0.0000 0.597402 16.2561 104 0.0000 0.606246 16.4968 105 0.0000 0.617670 16.8077 106 0.0000 0.619457 16.8563 107 0.0000 0.624362 16.9898 108 0.0000 0.625128 17.0106 109 0.0000 0.633038 17.2258 110 0.0000 0.640552 17.4303 111 0.0000 0.652436 17.7537 112 0.0000 0.661349 17.9962 113 0.0000 0.662600 18.0303 114 0.0000 0.680133 18.5074 115 0.0000 0.684242 18.6192 116 0.0000 0.697764 18.9871 117 0.0000 0.702950 19.1282 118 0.0000 0.705442 19.1961 119 0.0000 0.717740 19.5307 120 0.0000 0.722522 19.6608 121 0.0000 0.725286 19.7360 122 0.0000 0.728799 19.8316 123 0.0000 0.741634 20.1809 124 0.0000 0.743959 20.2441 125 0.0000 0.746991 20.3266 126 0.0000 0.753114 20.4933 127 0.0000 0.776513 21.1300 128 0.0000 0.802899 21.8480 129 0.0000 0.814257 22.1571 130 0.0000 0.822044 22.3689 131 0.0000 0.833457 22.6795 132 0.0000 0.844842 22.9893 133 0.0000 0.849688 23.1212 134 0.0000 0.853081 23.2135 135 0.0000 0.900750 24.5106 136 0.0000 0.937767 25.5179 137 0.0000 0.949857 25.8469 138 0.0000 0.987597 26.8739 139 0.0000 1.045888 28.4601 140 0.0000 1.056202 28.7407 141 0.0000 1.136847 30.9352 142 0.0000 1.141822 31.0706 143 0.0000 1.144037 31.1308 144 0.0000 1.157219 31.4895 145 0.0000 1.179164 32.0867 146 0.0000 1.179836 32.1050 147 0.0000 1.181112 32.1397 148 0.0000 1.217986 33.1431 149 0.0000 1.219022 33.1713 150 0.0000 1.237637 33.6778 151 0.0000 1.242690 33.8153 152 0.0000 1.255717 34.1698 153 0.0000 1.264654 34.4130 154 0.0000 1.273185 34.6451 155 0.0000 1.298391 35.3310 156 0.0000 1.303215 35.4623 157 0.0000 1.333853 36.2960 158 0.0000 1.341571 36.5060 159 0.0000 1.353556 36.8321 160 0.0000 1.487189 40.4685 161 0.0000 1.491415 40.5835 162 0.0000 1.502057 40.8730 163 0.0000 1.511974 41.1429 164 0.0000 1.513800 41.1926 165 0.0000 1.609516 43.7971 166 0.0000 1.617641 44.0182 167 0.0000 1.626752 44.2662 168 0.0000 1.638621 44.5891 169 0.0000 1.645878 44.7866 170 0.0000 1.673686 45.5433 171 0.0000 1.680291 45.7230 172 0.0000 1.684557 45.8391 173 0.0000 1.685985 45.8780 174 0.0000 1.698983 46.2317 175 0.0000 1.699702 46.2512 176 0.0000 1.719447 46.7885 177 0.0000 1.724869 46.9361 178 0.0000 1.732782 47.1514 179 0.0000 1.734805 47.2064 180 0.0000 1.772093 48.2211 181 0.0000 1.773209 48.2515 182 0.0000 1.780571 48.4518 183 0.0000 1.787562 48.6420 184 0.0000 1.809848 49.2485 185 0.0000 1.819844 49.5205 186 0.0000 1.823036 49.6073 187 0.0000 1.829741 49.7898 188 0.0000 1.875031 51.0222 189 0.0000 1.898250 51.6540 190 0.0000 1.899157 51.6787 191 0.0000 1.901494 51.7423 192 0.0000 1.916287 52.1448 193 0.0000 1.917623 52.1812 194 0.0000 1.939594 52.7790 195 0.0000 1.949658 53.0529 196 0.0000 1.967872 53.5485 197 0.0000 1.980539 53.8932 198 0.0000 1.994371 54.2696 199 0.0000 1.994621 54.2764 200 0.0000 2.033376 55.3310 201 0.0000 2.043505 55.6066 202 0.0000 2.071138 56.3585 203 0.0000 2.087153 56.7943 204 0.0000 2.090383 56.8822 205 0.0000 2.100230 57.1502 206 0.0000 2.120281 57.6958 207 0.0000 2.128605 57.9223 208 0.0000 2.133253 58.0488 209 0.0000 2.136754 58.1440 210 0.0000 2.166390 58.9505 211 0.0000 2.195563 59.7443 212 0.0000 2.200830 59.8876 213 0.0000 2.215185 60.2783 214 0.0000 2.266049 61.6623 215 0.0000 2.275972 61.9324 216 0.0000 2.282174 62.1011 217 0.0000 2.283762 62.1443 218 0.0000 2.301795 62.6350 219 0.0000 2.304319 62.7037 220 0.0000 2.305096 62.7249 221 0.0000 2.329840 63.3982 222 0.0000 2.373688 64.5913 223 0.0000 2.414714 65.7077 224 0.0000 2.417154 65.7741 225 0.0000 2.450145 66.6718 226 0.0000 2.453369 66.7596 227 0.0000 2.470676 67.2305 228 0.0000 2.482485 67.5519 229 0.0000 2.540522 69.1311 230 0.0000 2.549823 69.3842 231 0.0000 2.594859 70.6097 232 0.0000 2.597364 70.6779 233 0.0000 2.607472 70.9529 234 0.0000 2.624530 71.4171 235 0.0000 2.625068 71.4317 236 0.0000 2.631367 71.6031 237 0.0000 2.696446 73.3740 238 0.0000 2.700110 73.4737 239 0.0000 2.754146 74.9441 240 0.0000 2.782247 75.7088 241 0.0000 2.796285 76.0908 242 0.0000 2.832588 77.0786 243 0.0000 2.861121 77.8551 244 0.0000 2.910725 79.2048 245 0.0000 2.915301 79.3294 246 0.0000 2.948945 80.2449 247 0.0000 2.953142 80.3591 248 0.0000 2.996373 81.5355 249 0.0000 3.012396 81.9715 250 0.0000 3.048318 82.9490 251 0.0000 3.051608 83.0385 252 0.0000 3.074833 83.6705 253 0.0000 3.135022 85.3083 254 0.0000 3.143589 85.5414 255 0.0000 3.239069 88.1396 256 0.0000 3.284881 89.3862 257 0.0000 3.299546 89.7852 258 0.0000 3.327641 90.5497 259 0.0000 3.423500 93.1582 260 0.0000 3.426756 93.2468 261 0.0000 3.554211 96.7150 262 0.0000 3.592352 97.7529 263 0.0000 3.671927 99.9182 264 0.0000 3.835872 104.3794 265 0.0000 3.994926 108.7075 266 0.0000 4.323183 117.6398 267 0.0000 22.128075 602.1355 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.058825 -273.7145 1 1.0000 -10.056844 -273.6606 2 1.0000 -10.056776 -273.6588 3 1.0000 -10.056562 -273.6530 4 1.0000 -10.056508 -273.6515 5 1.0000 -10.048297 -273.4281 6 1.0000 -10.048258 -273.4270 7 1.0000 -10.048108 -273.4229 8 1.0000 -10.048095 -273.4226 9 1.0000 -10.047503 -273.4065 10 1.0000 -10.047488 -273.4060 11 1.0000 -10.047116 -273.3959 12 1.0000 -10.047088 -273.3952 13 1.0000 -10.033839 -273.0346 14 1.0000 -0.842908 -22.9367 15 1.0000 -0.816302 -22.2127 16 1.0000 -0.763244 -20.7689 17 1.0000 -0.748255 -20.3611 18 1.0000 -0.713918 -19.4267 19 1.0000 -0.705722 -19.2037 20 1.0000 -0.667674 -18.1683 21 1.0000 -0.620080 -16.8732 22 1.0000 -0.582004 -15.8371 23 1.0000 -0.579057 -15.7569 24 1.0000 -0.562110 -15.2958 25 1.0000 -0.515611 -14.0305 26 1.0000 -0.498231 -13.5576 27 1.0000 -0.480357 -13.0712 28 1.0000 -0.442732 -12.0474 29 1.0000 -0.430794 -11.7225 30 1.0000 -0.430023 -11.7015 31 1.0000 -0.424244 -11.5443 32 1.0000 -0.421715 -11.4755 33 1.0000 -0.399272 -10.8648 34 1.0000 -0.385679 -10.4949 35 1.0000 -0.383983 -10.4487 36 1.0000 -0.372372 -10.1328 37 1.0000 -0.353121 -9.6089 38 1.0000 -0.349900 -9.5213 39 1.0000 -0.347909 -9.4671 40 1.0000 -0.329221 -8.9585 41 1.0000 -0.311584 -8.4786 42 1.0000 -0.309282 -8.4160 43 1.0000 -0.283295 -7.7089 44 1.0000 -0.246115 -6.6971 45 1.0000 -0.236935 -6.4473 46 1.0000 -0.230812 -6.2807 47 0.0000 -0.101804 -2.7702 48 0.0000 -0.026300 -0.7157 49 0.0000 -0.021662 -0.5895 50 0.0000 -0.010471 -0.2849 51 0.0000 0.044854 1.2205 52 0.0000 0.053970 1.4686 53 0.0000 0.057697 1.5700 54 0.0000 0.063131 1.7179 55 0.0000 0.089590 2.4379 56 0.0000 0.094051 2.5593 57 0.0000 0.107711 2.9310 58 0.0000 0.113856 3.0982 59 0.0000 0.119203 3.2437 60 0.0000 0.134250 3.6531 61 0.0000 0.136413 3.7120 62 0.0000 0.137161 3.7324 63 0.0000 0.158787 4.3208 64 0.0000 0.170926 4.6511 65 0.0000 0.176078 4.7913 66 0.0000 0.197771 5.3816 67 0.0000 0.212979 5.7954 68 0.0000 0.246873 6.7178 69 0.0000 0.257038 6.9944 70 0.0000 0.263303 7.1648 71 0.0000 0.263600 7.1729 72 0.0000 0.277732 7.5575 73 0.0000 0.282649 7.6913 74 0.0000 0.291094 7.9211 75 0.0000 0.293464 7.9856 76 0.0000 0.311880 8.4867 77 0.0000 0.320048 8.7090 78 0.0000 0.327139 8.9019 79 0.0000 0.362529 9.8649 80 0.0000 0.369185 10.0460 81 0.0000 0.400794 10.9062 82 0.0000 0.401822 10.9341 83 0.0000 0.416356 11.3296 84 0.0000 0.420679 11.4472 85 0.0000 0.431189 11.7332 86 0.0000 0.434972 11.8362 87 0.0000 0.457400 12.4465 88 0.0000 0.462632 12.5889 89 0.0000 0.469168 12.7667 90 0.0000 0.470061 12.7910 91 0.0000 0.477364 12.9897 92 0.0000 0.478169 13.0116 93 0.0000 0.486039 13.2258 94 0.0000 0.488063 13.2809 95 0.0000 0.497196 13.5294 96 0.0000 0.531590 14.4653 97 0.0000 0.551797 15.0152 98 0.0000 0.554536 15.0897 99 0.0000 0.557785 15.1781 100 0.0000 0.573789 15.6136 101 0.0000 0.575875 15.6704 102 0.0000 0.579122 15.7587 103 0.0000 0.602316 16.3898 104 0.0000 0.609690 16.5905 105 0.0000 0.619667 16.8620 106 0.0000 0.620491 16.8844 107 0.0000 0.625383 17.0175 108 0.0000 0.627135 17.0652 109 0.0000 0.634799 17.2738 110 0.0000 0.642410 17.4809 111 0.0000 0.655937 17.8489 112 0.0000 0.663092 18.0436 113 0.0000 0.663511 18.0550 114 0.0000 0.680695 18.5226 115 0.0000 0.687133 18.6978 116 0.0000 0.698824 19.0160 117 0.0000 0.704749 19.1772 118 0.0000 0.708214 19.2715 119 0.0000 0.722025 19.6473 120 0.0000 0.724028 19.7018 121 0.0000 0.730630 19.8814 122 0.0000 0.737727 20.0746 123 0.0000 0.744284 20.2530 124 0.0000 0.745687 20.2912 125 0.0000 0.747976 20.3535 126 0.0000 0.755030 20.5454 127 0.0000 0.779947 21.2234 128 0.0000 0.817007 22.2319 129 0.0000 0.818463 22.2715 130 0.0000 0.825092 22.4519 131 0.0000 0.835977 22.7481 132 0.0000 0.847129 23.0516 133 0.0000 0.851258 23.1639 134 0.0000 0.855251 23.2726 135 0.0000 0.901460 24.5300 136 0.0000 0.939854 25.5747 137 0.0000 0.953339 25.9417 138 0.0000 0.991904 26.9911 139 0.0000 1.047840 28.5132 140 0.0000 1.059067 28.8187 141 0.0000 1.137924 30.9645 142 0.0000 1.145300 31.1652 143 0.0000 1.146077 31.1864 144 0.0000 1.159484 31.5512 145 0.0000 1.181326 32.1455 146 0.0000 1.182922 32.1889 147 0.0000 1.183888 32.2152 148 0.0000 1.221797 33.2468 149 0.0000 1.222504 33.2660 150 0.0000 1.239658 33.7328 151 0.0000 1.244861 33.8744 152 0.0000 1.257267 34.2120 153 0.0000 1.267022 34.4774 154 0.0000 1.275791 34.7160 155 0.0000 1.300527 35.3891 156 0.0000 1.304958 35.5097 157 0.0000 1.339210 36.4418 158 0.0000 1.344814 36.5943 159 0.0000 1.382222 37.6122 160 0.0000 1.488447 40.5027 161 0.0000 1.495380 40.6914 162 0.0000 1.504581 40.9417 163 0.0000 1.516729 41.2723 164 0.0000 1.517789 41.3011 165 0.0000 1.616357 43.9833 166 0.0000 1.623653 44.1818 167 0.0000 1.634245 44.4701 168 0.0000 1.639500 44.6131 169 0.0000 1.650547 44.9137 170 0.0000 1.674735 45.5719 171 0.0000 1.683041 45.7979 172 0.0000 1.687018 45.9061 173 0.0000 1.687196 45.9109 174 0.0000 1.700221 46.2654 175 0.0000 1.700696 46.2783 176 0.0000 1.722339 46.8672 177 0.0000 1.733080 47.1595 178 0.0000 1.734932 47.2099 179 0.0000 1.737220 47.2721 180 0.0000 1.773384 48.2562 181 0.0000 1.775701 48.3193 182 0.0000 1.786536 48.6141 183 0.0000 1.789286 48.6890 184 0.0000 1.811092 49.2823 185 0.0000 1.824302 49.6418 186 0.0000 1.826111 49.6910 187 0.0000 1.839284 50.0495 188 0.0000 1.880008 51.1576 189 0.0000 1.899863 51.6979 190 0.0000 1.901802 51.7507 191 0.0000 1.904684 51.8291 192 0.0000 1.918329 52.2004 193 0.0000 1.919819 52.2409 194 0.0000 1.940896 52.8145 195 0.0000 1.951956 53.1154 196 0.0000 1.970395 53.6172 197 0.0000 1.985854 54.0378 198 0.0000 1.994235 54.2659 199 0.0000 1.999164 54.4000 200 0.0000 2.035636 55.3925 201 0.0000 2.045079 55.6494 202 0.0000 2.073882 56.4332 203 0.0000 2.090003 56.8719 204 0.0000 2.092743 56.9464 205 0.0000 2.106584 57.3231 206 0.0000 2.122966 57.7688 207 0.0000 2.133250 58.0487 208 0.0000 2.136357 58.1332 209 0.0000 2.138897 58.2023 210 0.0000 2.174856 59.1808 211 0.0000 2.198338 59.8198 212 0.0000 2.205241 60.0077 213 0.0000 2.218139 60.3586 214 0.0000 2.269775 61.7637 215 0.0000 2.279886 62.0388 216 0.0000 2.285542 62.1928 217 0.0000 2.286882 62.2292 218 0.0000 2.305162 62.7266 219 0.0000 2.307231 62.7830 220 0.0000 2.308984 62.8306 221 0.0000 2.333620 63.5010 222 0.0000 2.376128 64.6577 223 0.0000 2.420229 65.8578 224 0.0000 2.422481 65.9191 225 0.0000 2.453183 66.7545 226 0.0000 2.462929 67.0197 227 0.0000 2.474861 67.3444 228 0.0000 2.486162 67.6519 229 0.0000 2.545415 69.2643 230 0.0000 2.553004 69.4708 231 0.0000 2.597839 70.6908 232 0.0000 2.601653 70.7946 233 0.0000 2.609712 71.0139 234 0.0000 2.625711 71.4492 235 0.0000 2.628736 71.5316 236 0.0000 2.634513 71.6888 237 0.0000 2.697292 73.3970 238 0.0000 2.700780 73.4920 239 0.0000 2.755704 74.9865 240 0.0000 2.784417 75.7678 241 0.0000 2.797861 76.1337 242 0.0000 2.833972 77.1163 243 0.0000 2.863782 77.9275 244 0.0000 2.912769 79.2605 245 0.0000 2.921996 79.5116 246 0.0000 2.950622 80.2905 247 0.0000 2.955093 80.4122 248 0.0000 2.998414 81.5910 249 0.0000 3.044080 82.8336 250 0.0000 3.049421 82.9790 251 0.0000 3.052936 83.0746 252 0.0000 3.107973 84.5722 253 0.0000 3.144653 85.5704 254 0.0000 3.161552 86.0302 255 0.0000 3.255445 88.5852 256 0.0000 3.304901 89.9309 257 0.0000 3.318810 90.3094 258 0.0000 3.341637 90.9306 259 0.0000 3.432302 93.3977 260 0.0000 3.433509 93.4305 261 0.0000 3.571906 97.1965 262 0.0000 3.606839 98.1471 263 0.0000 3.676412 100.0403 264 0.0000 3.843956 104.5994 265 0.0000 3.999147 108.8223 266 0.0000 4.332006 117.8799 267 0.0000 22.136262 602.3583 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.010553 -0.079897 1 C : 0.025267 0.182451 2 C : -0.039636 0.157050 3 C : 0.122342 -0.118362 4 C : -0.084537 0.186595 5 C : -0.056694 -0.083846 6 C : -0.178052 0.544936 7 C : 0.124706 -0.118340 8 C : -0.086366 0.186674 9 C : 0.176050 -0.036514 10 C : -0.041184 0.157002 11 C : 0.008226 -0.079941 12 C : 0.027701 0.182328 13 C : -0.054604 -0.083800 14 H : -0.004477 0.002936 15 H : -0.006491 -0.009440 16 H : -0.016745 -0.007851 17 H : -0.020018 0.002997 18 H : 0.046843 -0.022868 19 H : -0.016043 -0.007841 20 H : -0.005927 0.002945 21 H : -0.005226 -0.009426 22 H : -0.020278 0.002990 23 H : 0.050154 0.024826 24 H : 0.044435 0.024397 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.162800 s : 3.162800 pz : 0.988142 p : 2.792259 px : 0.888298 py : 0.915819 dz2 : 0.002468 d : 0.034388 dxz : 0.004020 dyz : 0.005479 dx2y2 : 0.010357 dxy : 0.012064 1 C s : 3.158293 s : 3.158293 pz : 0.989975 p : 2.782581 px : 0.860719 py : 0.931887 dz2 : 0.002481 d : 0.033858 dxz : 0.003402 dyz : 0.005751 dx2y2 : 0.010735 dxy : 0.011490 2 C s : 3.261253 s : 3.261253 pz : 0.997865 p : 2.745145 px : 0.970532 py : 0.776748 dz2 : 0.002406 d : 0.033239 dxz : 0.006754 dyz : 0.002235 dx2y2 : 0.011982 dxy : 0.009862 3 C s : 3.009107 s : 3.009107 pz : 0.950582 p : 2.823142 px : 0.956123 py : 0.916438 dz2 : 0.003118 d : 0.045408 dxz : 0.007488 dyz : 0.006216 dx2y2 : 0.014195 dxy : 0.014391 4 C s : 3.071268 s : 3.071268 pz : 0.993847 p : 2.971799 px : 0.926571 py : 1.051380 dz2 : 0.002994 d : 0.041469 dxz : 0.006525 dyz : 0.006308 dx2y2 : 0.012696 dxy : 0.012947 5 C s : 3.260992 s : 3.260992 pz : 0.997035 p : 2.762058 px : 0.961297 py : 0.803725 dz2 : 0.002414 d : 0.033644 dxz : 0.007014 dyz : 0.002359 dx2y2 : 0.012250 dxy : 0.009606 6 C s : 3.254373 s : 3.254373 pz : 1.016802 p : 2.860069 px : 0.891376 py : 0.951891 dz2 : 0.006757 d : 0.058548 dxz : 0.020706 dyz : 0.006817 dx2y2 : 0.009326 dxy : 0.014943 f0 : 0.001635 f : 0.005062 f+1 : 0.000453 f-1 : 0.000222 f+2 : 0.000340 f-2 : 0.000646 f+3 : 0.001381 f-3 : 0.000385 7 C s : 3.008827 s : 3.008827 pz : 0.950372 p : 2.821047 px : 0.933993 py : 0.936682 dz2 : 0.003114 d : 0.045420 dxz : 0.007407 dyz : 0.006305 dx2y2 : 0.013840 dxy : 0.014754 8 C s : 3.072014 s : 3.072014 pz : 0.994085 p : 2.972885 px : 0.933135 py : 1.045665 dz2 : 0.002996 d : 0.041467 dxz : 0.006513 dyz : 0.006318 dx2y2 : 0.012766 dxy : 0.012874 9 C s : 2.809534 s : 2.809534 pz : 1.012298 p : 2.980638 px : 0.908368 py : 1.059972 dz2 : 0.004887 d : 0.033778 dxz : 0.005091 dyz : 0.008736 dx2y2 : 0.007007 dxy : 0.008059 10 C s : 3.261662 s : 3.261662 pz : 0.997894 p : 2.746262 px : 0.979043 py : 0.769325 dz2 : 0.002408 d : 0.033260 dxz : 0.006701 dyz : 0.002289 dx2y2 : 0.012248 dxy : 0.009614 11 C s : 3.161947 s : 3.161947 pz : 0.988782 p : 2.795440 px : 0.880205 py : 0.926454 dz2 : 0.002483 d : 0.034387 dxz : 0.003634 dyz : 0.005855 dx2y2 : 0.010721 dxy : 0.011694 12 C s : 3.158535 s : 3.158535 pz : 0.989420 p : 2.779915 px : 0.868960 py : 0.921535 dz2 : 0.002461 d : 0.033849 dxz : 0.003739 dyz : 0.005418 dx2y2 : 0.010357 dxy : 0.011873 13 C s : 3.261235 s : 3.261235 pz : 0.997250 p : 2.759723 px : 0.950639 py : 0.811833 dz2 : 0.002410 d : 0.033646 dxz : 0.007030 dyz : 0.002340 dx2y2 : 0.012175 dxy : 0.009691 14 H s : 0.980771 s : 0.980771 pz : 0.004985 p : 0.023706 px : 0.011646 py : 0.007074 15 H s : 0.982674 s : 0.982674 pz : 0.005149 p : 0.023817 px : 0.012920 py : 0.005748 16 H s : 0.993089 s : 0.993089 pz : 0.005191 p : 0.023656 px : 0.003506 py : 0.014958 17 H s : 0.996388 s : 0.996388 pz : 0.005141 p : 0.023630 px : 0.003682 py : 0.014807 18 H s : 0.921306 s : 0.921306 pz : 0.005792 p : 0.031851 px : 0.002548 py : 0.023512 19 H s : 0.992365 s : 0.992365 pz : 0.005192 p : 0.023678 px : 0.003510 py : 0.014976 20 H s : 0.982212 s : 0.982212 pz : 0.004972 p : 0.023714 px : 0.012607 py : 0.006135 21 H s : 0.981424 s : 0.981424 pz : 0.005162 p : 0.023802 px : 0.011988 py : 0.006652 22 H s : 0.996642 s : 0.996642 pz : 0.005138 p : 0.023636 px : 0.003595 py : 0.014903 23 H s : 0.925826 s : 0.925826 pz : 0.010356 p : 0.024020 px : 0.004392 py : 0.009272 24 H s : 0.931525 s : 0.931525 pz : 0.012231 p : 0.024039 px : 0.004377 py : 0.007432 SPIN 0 C s : -0.014992 s : -0.014992 pz : -0.049908 p : -0.067112 px : -0.007213 py : -0.009991 dz2 : 0.000135 d : 0.002207 dxz : 0.000710 dyz : 0.001285 dx2y2 : 0.000046 dxy : 0.000030 1 C s : 0.024275 s : 0.024275 pz : 0.141155 p : 0.158975 px : 0.007768 py : 0.010052 dz2 : -0.000321 d : -0.000799 dxz : -0.000148 dyz : -0.000304 dx2y2 : -0.000015 dxy : -0.000012 2 C s : 0.021804 s : 0.021804 pz : 0.120346 p : 0.136181 px : 0.007783 py : 0.008052 dz2 : -0.000266 d : -0.000935 dxz : -0.000508 dyz : -0.000055 dx2y2 : -0.000074 dxy : -0.000031 3 C s : -0.021852 s : -0.021852 pz : -0.064835 p : -0.102247 px : -0.019806 py : -0.017606 dz2 : 0.000162 d : 0.005737 dxz : 0.003909 dyz : 0.001355 dx2y2 : 0.000139 dxy : 0.000172 4 C s : 0.025215 s : 0.025215 pz : 0.140053 p : 0.162166 px : 0.011249 py : 0.010864 dz2 : -0.000322 d : -0.000786 dxz : -0.000072 dyz : -0.000302 dx2y2 : -0.000015 dxy : -0.000075 5 C s : -0.016576 s : -0.016576 pz : -0.051608 p : -0.069552 px : -0.010805 py : -0.007139 dz2 : 0.000083 d : 0.002281 dxz : 0.002059 dyz : 0.000069 dx2y2 : 0.000024 dxy : 0.000046 6 C s : 0.040596 s : 0.040596 pz : 0.459840 p : 0.506353 px : 0.018088 py : 0.028425 dz2 : -0.001234 d : -0.000897 dxz : -0.000171 dyz : -0.000724 dx2y2 : 0.000864 dxy : 0.000367 f0 : -0.000454 f : -0.001117 f+1 : -0.000292 f-1 : -0.000314 f+2 : -0.000040 f-2 : -0.000018 f+3 : 0.000008 f-3 : -0.000007 7 C s : -0.021853 s : -0.021853 pz : -0.064833 p : -0.102225 px : -0.019392 py : -0.018000 dz2 : 0.000179 d : 0.005739 dxz : 0.003530 dyz : 0.001719 dx2y2 : 0.000141 dxy : 0.000170 8 C s : 0.025221 s : 0.025221 pz : 0.140116 p : 0.162239 px : 0.011023 py : 0.011099 dz2 : -0.000324 d : -0.000785 dxz : -0.000029 dyz : -0.000343 dx2y2 : -0.000015 dxy : -0.000074 9 C s : -0.012949 s : -0.012949 pz : -0.007321 p : -0.026056 px : -0.009055 py : -0.009680 dz2 : 0.000105 d : 0.002492 dxz : 0.000212 dyz : 0.002119 dx2y2 : 0.000059 dxy : -0.000003 10 C s : 0.021815 s : 0.021815 pz : 0.120306 p : 0.136123 px : 0.007698 py : 0.008119 dz2 : -0.000266 d : -0.000935 dxz : -0.000511 dyz : -0.000052 dx2y2 : -0.000063 dxy : -0.000042 11 C s : -0.014999 s : -0.014999 pz : -0.049930 p : -0.067148 px : -0.006882 py : -0.010336 dz2 : 0.000141 d : 0.002206 dxz : 0.000551 dyz : 0.001437 dx2y2 : 0.000048 dxy : 0.000027 12 C s : 0.024264 s : 0.024264 pz : 0.141096 p : 0.158862 px : 0.007814 py : 0.009953 dz2 : -0.000319 d : -0.000799 dxz : -0.000167 dyz : -0.000285 dx2y2 : -0.000020 dxy : -0.000007 13 C s : -0.016564 s : -0.016564 pz : -0.051590 p : -0.069516 px : -0.010798 py : -0.007128 dz2 : 0.000084 d : 0.002280 dxz : 0.002038 dyz : 0.000088 dx2y2 : 0.000021 dxy : 0.000049 14 H s : 0.003244 s : 0.003244 pz : -0.000274 p : -0.000307 px : -0.000016 py : -0.000018 15 H s : -0.010444 s : -0.010444 pz : 0.000954 p : 0.001003 px : 0.000045 py : 0.000004 16 H s : -0.008540 s : -0.008540 pz : 0.000636 p : 0.000688 px : -0.000016 py : 0.000069 17 H s : 0.003317 s : 0.003317 pz : -0.000286 p : -0.000319 px : -0.000011 py : -0.000023 18 H s : -0.026393 s : -0.026393 pz : 0.002995 p : 0.003525 px : -0.000022 py : 0.000552 19 H s : -0.008530 s : -0.008530 pz : 0.000636 p : 0.000689 px : -0.000015 py : 0.000068 20 H s : 0.003252 s : 0.003252 pz : -0.000274 p : -0.000307 px : -0.000017 py : -0.000017 21 H s : -0.010429 s : -0.010429 pz : 0.000954 p : 0.001003 px : 0.000038 py : 0.000010 22 H s : 0.003309 s : 0.003309 pz : -0.000286 p : -0.000319 px : -0.000011 py : -0.000022 23 H s : 0.024987 s : 0.024987 pz : -0.000072 p : -0.000161 px : 0.000016 py : -0.000105 24 H s : 0.024556 s : 0.024556 pz : -0.000106 p : -0.000160 px : 0.000016 py : -0.000069 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.032562 -0.044523 1 C : -0.031266 0.139070 2 C : 0.006551 0.119009 3 C : 0.224731 -0.049068 4 C : 0.010774 0.136160 5 C : -0.031405 -0.045549 6 C : -0.814180 0.452901 7 C : 0.224822 -0.049058 8 C : 0.010720 0.136183 9 C : -0.022418 -0.003744 10 C : 0.006571 0.118940 11 C : -0.032629 -0.044535 12 C : -0.031199 0.138991 13 C : -0.031348 -0.045528 14 H : 0.032355 0.000084 15 H : 0.030844 -0.000510 16 H : 0.037288 -0.000979 17 H : 0.030040 0.000006 18 H : 0.172670 0.000847 19 H : 0.037369 -0.000977 20 H : 0.032033 0.000086 21 H : 0.031136 -0.000507 22 H : 0.029945 0.000004 23 H : 0.055194 0.021539 24 H : 0.053965 0.021158 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.860381 s : 2.860381 pz : 0.972321 p : 3.080648 px : 1.051247 py : 1.057080 dz2 : 0.006241 d : 0.091533 dxz : 0.008079 dyz : 0.011643 dx2y2 : 0.030937 dxy : 0.034632 1 C s : 2.862959 s : 2.862959 pz : 0.973331 p : 3.078609 px : 1.044945 py : 1.060333 dz2 : 0.006180 d : 0.089698 dxz : 0.006558 dyz : 0.012211 dx2y2 : 0.031518 dxy : 0.033230 2 C s : 2.854471 s : 2.854471 pz : 0.975826 p : 3.051520 px : 1.043197 py : 1.032497 dz2 : 0.005903 d : 0.087458 dxz : 0.013852 dyz : 0.003928 dx2y2 : 0.034279 dxy : 0.029496 3 C s : 2.741516 s : 2.741516 pz : 0.896956 p : 2.915177 px : 1.008114 py : 1.010108 dz2 : 0.007294 d : 0.118577 dxz : 0.016445 dyz : 0.013406 dx2y2 : 0.042093 dxy : 0.039338 4 C s : 2.842784 s : 2.842784 pz : 0.960373 p : 3.041948 px : 1.040148 py : 1.041427 dz2 : 0.007161 d : 0.104495 dxz : 0.012557 dyz : 0.011827 dx2y2 : 0.035973 dxy : 0.036977 5 C s : 2.859570 s : 2.859570 pz : 0.983983 p : 3.080686 px : 1.060492 py : 1.036210 dz2 : 0.006041 d : 0.091150 dxz : 0.015319 dyz : 0.004234 dx2y2 : 0.036250 dxy : 0.029306 6 C s : 2.996005 s : 2.996005 pz : 1.035606 p : 3.360909 px : 1.172067 py : 1.153236 dz2 : 0.033059 d : 0.404015 dxz : 0.080297 dyz : 0.021962 dx2y2 : 0.155503 dxy : 0.113194 f0 : 0.005383 f : 0.053252 f+1 : 0.006398 f-1 : 0.005117 f+2 : 0.002733 f-2 : 0.006556 f+3 : 0.016551 f-3 : 0.010513 7 C s : 2.741531 s : 2.741531 pz : 0.896876 p : 2.915062 px : 1.008189 py : 1.009997 dz2 : 0.007310 d : 0.118585 dxz : 0.016119 dyz : 0.013704 dx2y2 : 0.043459 dxy : 0.037994 8 C s : 2.842812 s : 2.842812 pz : 0.960391 p : 3.041984 px : 1.037861 py : 1.043732 dz2 : 0.007164 d : 0.104483 dxz : 0.012397 dyz : 0.011983 dx2y2 : 0.036060 dxy : 0.036879 9 C s : 2.822040 s : 2.822040 pz : 1.065271 p : 3.110712 px : 1.010277 py : 1.035164 dz2 : 0.013810 d : 0.089666 dxz : 0.009624 dyz : 0.023896 dx2y2 : 0.018350 dxy : 0.023986 10 C s : 2.854437 s : 2.854437 pz : 0.975877 p : 3.051511 px : 1.041649 py : 1.033985 dz2 : 0.005908 d : 0.087480 dxz : 0.013741 dyz : 0.004035 dx2y2 : 0.034651 dxy : 0.029146 11 C s : 2.860358 s : 2.860358 pz : 0.972471 p : 3.080760 px : 1.048611 py : 1.059678 dz2 : 0.006267 d : 0.091511 dxz : 0.007142 dyz : 0.012553 dx2y2 : 0.031816 dxy : 0.033734 12 C s : 2.862978 s : 2.862978 pz : 0.973154 p : 3.078526 px : 1.047177 py : 1.058194 dz2 : 0.006150 d : 0.089695 dxz : 0.007361 dyz : 0.011410 dx2y2 : 0.030642 dxy : 0.034132 13 C s : 2.859561 s : 2.859561 pz : 0.983973 p : 3.080627 px : 1.060816 py : 1.035838 dz2 : 0.006040 d : 0.091160 dxz : 0.015330 dyz : 0.004211 dx2y2 : 0.036205 dxy : 0.029373 14 H s : 0.899679 s : 0.899679 pz : 0.014380 p : 0.067967 px : 0.032662 py : 0.020925 15 H s : 0.900553 s : 0.900553 pz : 0.014972 p : 0.068604 px : 0.036114 py : 0.017518 16 H s : 0.893938 s : 0.893938 pz : 0.015391 p : 0.068775 px : 0.011164 py : 0.042220 17 H s : 0.901920 s : 0.901920 pz : 0.014855 p : 0.068041 px : 0.011340 py : 0.041845 18 H s : 0.763417 s : 0.763417 pz : 0.016334 p : 0.063913 px : 0.011797 py : 0.035781 19 H s : 0.893862 s : 0.893862 pz : 0.015385 p : 0.068769 px : 0.011017 py : 0.042366 20 H s : 0.900050 s : 0.900050 pz : 0.014340 p : 0.067917 px : 0.035111 py : 0.018466 21 H s : 0.900218 s : 0.900218 pz : 0.015008 p : 0.068647 px : 0.033768 py : 0.019871 22 H s : 0.901993 s : 0.901993 pz : 0.014859 p : 0.068063 px : 0.011181 py : 0.042023 23 H s : 0.877037 s : 0.877037 pz : 0.028017 p : 0.067769 px : 0.012703 py : 0.027049 24 H s : 0.878280 s : 0.878280 pz : 0.033729 p : 0.067755 px : 0.012689 py : 0.021337 SPIN 0 C s : -0.002625 s : -0.002625 pz : -0.041163 p : -0.047371 px : -0.002402 py : -0.003806 dz2 : 0.000260 d : 0.005473 dxz : 0.001652 dyz : 0.003009 dx2y2 : 0.000319 dxy : 0.000234 1 C s : 0.004641 s : 0.004641 pz : 0.127865 p : 0.136416 px : 0.003334 py : 0.005216 dz2 : -0.000377 d : -0.001987 dxz : -0.000334 dyz : -0.000785 dx2y2 : -0.000250 dxy : -0.000241 2 C s : 0.004015 s : 0.004015 pz : 0.109600 p : 0.117365 px : 0.003270 py : 0.004495 dz2 : -0.000301 d : -0.002371 dxz : -0.001233 dyz : -0.000170 dx2y2 : -0.000395 dxy : -0.000272 3 C s : -0.003964 s : -0.003964 pz : -0.046313 p : -0.058752 px : -0.006888 py : -0.005551 dz2 : 0.000330 d : 0.013648 dxz : 0.008874 dyz : 0.003123 dx2y2 : 0.000614 dxy : 0.000707 4 C s : 0.004710 s : 0.004710 pz : 0.124708 p : 0.133688 px : 0.003553 py : 0.005427 dz2 : -0.000389 d : -0.002238 dxz : -0.000364 dyz : -0.000758 dx2y2 : -0.000320 dxy : -0.000407 5 C s : -0.002795 s : -0.002795 pz : -0.041997 p : -0.048562 px : -0.004017 py : -0.002547 dz2 : 0.000144 d : 0.005808 dxz : 0.004876 dyz : 0.000209 dx2y2 : 0.000228 dxy : 0.000351 6 C s : 0.013327 s : 0.013327 pz : 0.429169 p : 0.453077 px : 0.009025 py : 0.014883 dz2 : -0.001669 d : -0.010816 dxz : -0.004983 dyz : -0.000820 dx2y2 : -0.001863 dxy : -0.001482 f0 : -0.000624 f : -0.002687 f+1 : -0.000422 f-1 : -0.000455 f+2 : -0.000226 f-2 : -0.000479 f+3 : -0.000139 f-3 : -0.000342 7 C s : -0.003964 s : -0.003964 pz : -0.046314 p : -0.058740 px : -0.006586 py : -0.005840 dz2 : 0.000368 d : 0.013646 dxz : 0.008035 dyz : 0.003926 dx2y2 : 0.000589 dxy : 0.000729 8 C s : 0.004710 s : 0.004710 pz : 0.124750 p : 0.133710 px : 0.003552 py : 0.005409 dz2 : -0.000392 d : -0.002237 dxz : -0.000277 dyz : -0.000842 dx2y2 : -0.000310 dxy : -0.000417 9 C s : -0.002053 s : -0.002053 pz : -0.000246 p : -0.008552 px : -0.004238 py : -0.004069 dz2 : 0.000344 d : 0.006860 dxz : 0.000568 dyz : 0.005473 dx2y2 : 0.000252 dxy : 0.000223 10 C s : 0.004014 s : 0.004014 pz : 0.109552 p : 0.117298 px : 0.003302 py : 0.004444 dz2 : -0.000301 d : -0.002371 dxz : -0.001240 dyz : -0.000164 dx2y2 : -0.000371 dxy : -0.000295 11 C s : -0.002625 s : -0.002625 pz : -0.041184 p : -0.047380 px : -0.002259 py : -0.003936 dz2 : 0.000273 d : 0.005470 dxz : 0.001291 dyz : 0.003354 dx2y2 : 0.000315 dxy : 0.000237 12 C s : 0.004640 s : 0.004640 pz : 0.127823 p : 0.136337 px : 0.003363 py : 0.005151 dz2 : -0.000373 d : -0.001986 dxz : -0.000390 dyz : -0.000732 dx2y2 : -0.000252 dxy : -0.000238 13 C s : -0.002793 s : -0.002793 pz : -0.041985 p : -0.048540 px : -0.004000 py : -0.002555 dz2 : 0.000146 d : 0.005805 dxz : 0.004838 dyz : 0.000244 dx2y2 : 0.000222 dxy : 0.000356 14 H s : 0.001415 s : 0.001415 pz : -0.001014 p : -0.001331 px : -0.000175 py : -0.000143 15 H s : -0.004614 s : -0.004614 pz : 0.003410 p : 0.004104 px : 0.000479 py : 0.000214 16 H s : -0.004024 s : -0.004024 pz : 0.002468 p : 0.003045 px : 0.000065 py : 0.000512 17 H s : 0.001399 s : 0.001399 pz : -0.001062 p : -0.001393 px : -0.000116 py : -0.000215 18 H s : -0.010380 s : -0.010380 pz : 0.009328 p : 0.011227 px : 0.000132 py : 0.001767 19 H s : -0.004020 s : -0.004020 pz : 0.002468 p : 0.003044 px : 0.000064 py : 0.000512 20 H s : 0.001417 s : 0.001417 pz : -0.001014 p : -0.001331 px : -0.000182 py : -0.000136 21 H s : -0.004609 s : -0.004609 pz : 0.003410 p : 0.004102 px : 0.000439 py : 0.000253 22 H s : 0.001396 s : 0.001396 pz : -0.001061 p : -0.001392 px : -0.000115 py : -0.000215 23 H s : 0.022069 s : 0.022069 pz : -0.000194 p : -0.000531 px : -0.000058 py : -0.000279 24 H s : 0.021684 s : 0.021684 pz : -0.000235 p : -0.000527 px : -0.000058 py : -0.000233 ***************************** * 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 C 5.9894 6.0000 0.0106 3.8024 3.7996 0.0028 1 C 5.9747 6.0000 0.0253 3.7884 3.7675 0.0210 2 C 6.0396 6.0000 -0.0396 3.8144 3.7991 0.0153 3 C 5.8777 6.0000 0.1223 3.8547 3.8496 0.0051 4 C 6.0845 6.0000 -0.0845 3.9522 3.9314 0.0208 5 C 6.0567 6.0000 -0.0567 3.8744 3.8714 0.0031 6 C 6.1781 6.0000 -0.1781 4.0989 3.8743 0.2246 7 C 5.8753 6.0000 0.1247 3.8515 3.8464 0.0051 8 C 6.0864 6.0000 -0.0864 3.9519 3.9310 0.0208 9 C 5.8240 6.0000 0.1760 3.7832 3.7827 0.0004 10 C 6.0412 6.0000 -0.0412 3.8163 3.8010 0.0153 11 C 5.9918 6.0000 0.0082 3.8061 3.8033 0.0028 12 C 5.9723 6.0000 0.0277 3.7850 3.7641 0.0209 13 C 6.0546 6.0000 -0.0546 3.8713 3.8682 0.0031 14 H 1.0045 1.0000 -0.0045 0.9797 0.9797 0.0000 15 H 1.0065 1.0000 -0.0065 0.9798 0.9796 0.0001 16 H 1.0167 1.0000 -0.0167 0.9826 0.9825 0.0001 17 H 1.0200 1.0000 -0.0200 0.9878 0.9878 0.0000 18 H 0.9532 1.0000 0.0468 0.9614 0.9606 0.0007 19 H 1.0160 1.0000 -0.0160 0.9830 0.9829 0.0001 20 H 1.0059 1.0000 -0.0059 0.9799 0.9799 0.0000 21 H 1.0052 1.0000 -0.0052 0.9795 0.9794 0.0001 22 H 1.0203 1.0000 -0.0203 0.9875 0.9875 0.0000 23 H 0.9498 1.0000 0.0502 0.9856 0.9849 0.0007 24 H 0.9556 1.0000 0.0444 0.9866 0.9860 0.0006 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3258 B( 0-C , 2-C ) : 1.4049 B( 0-C , 14-H ) : 0.9815 B( 1-C , 5-C ) : 1.3471 B( 1-C , 15-H ) : 0.9838 B( 2-C , 3-C ) : 1.2370 B( 2-C , 16-H ) : 0.9914 B( 3-C , 4-C ) : 1.2655 B( 3-C , 6-C ) : 1.2551 B( 4-C , 5-C ) : 1.4137 B( 4-C , 9-C ) : 1.0325 B( 5-C , 17-H ) : 0.9849 B( 6-C , 7-C ) : 1.2550 B( 6-C , 18-H ) : 0.9795 B( 7-C , 8-C ) : 1.2650 B( 7-C , 10-C ) : 1.2360 B( 8-C , 9-C ) : 1.0323 B( 8-C , 13-C ) : 1.4144 B( 9-C , 23-H ) : 0.8854 B( 9-C , 24-H ) : 0.8839 B( 10-C , 11-C ) : 1.4071 B( 10-C , 19-H ) : 0.9915 B( 11-C , 12-C ) : 1.3265 B( 11-C , 20-H ) : 0.9812 B( 12-C , 13-C ) : 1.3440 B( 12-C , 21-H ) : 0.9837 B( 13-C , 22-H ) : 0.9852 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 27 sec Total time .... 27.629 sec Sum of individual times .... 27.820 sec (100.7%) Fock matrix formation .... 24.866 sec ( 90.0%) Coulomb formation .... 17.308 sec ( 69.6% of F) XC integration .... 6.648 sec ( 26.7% of F) Basis function eval. .... 0.207 sec ( 3.1% of XC) Density eval. .... 0.247 sec ( 3.7% of XC) XC-Functional eval. .... 0.042 sec ( 0.6% of XC) XC-Potential eval. .... 0.436 sec ( 6.6% of XC) Diagonalization .... 0.824 sec ( 3.0%) Density matrix formation .... 0.200 sec ( 0.7%) Population analysis .... 0.152 sec ( 0.5%) Initial guess .... 0.560 sec ( 2.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.317 sec ( 1.1%) Grid generation .... 0.900 sec ( 3.3%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -538.566335481205 ------------------------- -------------------- ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 25 Basis set dimensions ... 268 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000769050 0.000524566 0.000056224 2 C : -0.000613073 -0.000415244 -0.000057383 3 C : 0.000316391 0.001294433 0.000131613 4 C : 0.000015320 -0.000534004 -0.000110215 5 C : 0.001121603 -0.000357962 0.000020759 6 C : -0.000048217 -0.001292693 -0.000109356 7 C : 0.000052281 0.001200934 0.000108306 8 C : -0.000065672 -0.000527841 -0.000106484 9 C : -0.001154739 -0.000253885 0.000029050 10 C : 0.000009554 -0.000099074 -0.000041804 11 C : -0.000193468 0.001326056 0.000137484 12 C : 0.000806196 0.000471292 0.000041217 13 C : 0.000575117 -0.000456328 -0.000051791 14 C : -0.000060130 -0.001280500 -0.000106597 15 H : -0.000155165 0.000111061 -0.000008624 16 H : -0.000165032 -0.000089175 0.000005754 17 H : -0.000043052 0.000206304 -0.000007945 18 H : 0.000042786 -0.000038091 0.000035788 19 H : 0.000006447 0.000236686 0.000009734 20 H : 0.000050839 0.000209437 -0.000001342 21 H : 0.000157225 0.000110689 -0.000009077 22 H : 0.000163862 -0.000090206 0.000009600 23 H : -0.000040698 -0.000027538 0.000036862 24 H : -0.000011596 -0.000102678 -0.000393752 25 H : 0.000002271 -0.000126240 0.000381978 Norm of the cartesian gradient ... 0.003905997 RMS gradient ... 0.000451026 MAX gradient ... 0.001326056 ------- TIMINGS ------- Total SCF gradient time ... 5.298 sec One electron gradient .... 0.039 sec ( 0.7%) Prescreening matrices .... 0.058 sec ( 1.1%) Two electron gradient .... 3.577 sec ( 67.5%) XC gradient .... 1.311 sec ( 24.7%) ************************************************************ * Shut down parallel processing * ************************************************************ *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... DHAradical.gbw Electron density file ... DHAradical.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.05675 1.24372 0.14255 Nuclear contribution : -0.06618 -1.45432 -0.16032 ----------------------------------------- Total Dipole Moment : -0.00942 -0.21060 -0.01777 ----------------------------------------- Magnitude (a.u.) : 0.21156 Magnitude (Debye) : 0.53774 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 25 Central differences ... used Number of displacements ... 150 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off <<>> Will try to read the Hessian file and continue where the previous run stopped. The .hess file must have the same name as before! .... checking local Hessian files ... !!! No Restart Hessian found - Restarting from scratch !!! The output will be reduced. Please look at the following files: SCF program output ... >DHAradical.lastscf Integral program output ... >DHAradical.lastint Gradient program output ... >DHAradical.lastgrad Dipole moment program output ... >DHAradical.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 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: 22.63 cm**-1 7: 111.31 cm**-1 8: 177.44 cm**-1 9: 235.48 cm**-1 10: 241.55 cm**-1 11: 302.29 cm**-1 12: 377.72 cm**-1 13: 384.99 cm**-1 14: 427.61 cm**-1 15: 455.51 cm**-1 16: 525.10 cm**-1 17: 531.56 cm**-1 18: 539.46 cm**-1 19: 606.39 cm**-1 20: 617.74 cm**-1 21: 667.68 cm**-1 22: 700.87 cm**-1 23: 732.95 cm**-1 24: 741.81 cm**-1 25: 750.09 cm**-1 26: 768.75 cm**-1 27: 812.81 cm**-1 28: 816.79 cm**-1 29: 857.93 cm**-1 30: 874.04 cm**-1 31: 887.75 cm**-1 32: 903.77 cm**-1 33: 929.33 cm**-1 34: 957.88 cm**-1 35: 970.61 cm**-1 36: 996.94 cm**-1 37: 997.75 cm**-1 38: 1059.17 cm**-1 39: 1060.61 cm**-1 40: 1111.22 cm**-1 41: 1137.13 cm**-1 42: 1156.13 cm**-1 43: 1158.18 cm**-1 44: 1188.40 cm**-1 45: 1190.23 cm**-1 46: 1199.59 cm**-1 47: 1214.04 cm**-1 48: 1254.17 cm**-1 49: 1272.01 cm**-1 50: 1285.86 cm**-1 51: 1348.79 cm**-1 52: 1388.19 cm**-1 53: 1393.03 cm**-1 54: 1406.38 cm**-1 55: 1429.86 cm**-1 56: 1473.67 cm**-1 57: 1481.81 cm**-1 58: 1518.39 cm**-1 59: 1524.71 cm**-1 60: 1609.91 cm**-1 61: 1619.42 cm**-1 62: 1641.30 cm**-1 63: 1657.97 cm**-1 64: 3002.29 cm**-1 65: 3034.39 cm**-1 66: 3161.24 cm**-1 67: 3173.81 cm**-1 68: 3173.97 cm**-1 69: 3180.14 cm**-1 70: 3181.33 cm**-1 71: 3193.45 cm**-1 72: 3193.67 cm**-1 73: 3206.94 cm**-1 74: 3207.30 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 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.000372 -0.000135 0.000384 0.062829 0.001222 -0.000544 1 0.013540 0.013751 0.016622 0.165295 -0.013815 -0.002454 2 -0.119963 -0.119538 -0.133418 0.017217 0.146323 0.021622 3 0.000721 -0.000120 -0.000122 -0.041674 -0.001165 0.000226 4 0.018206 -0.015247 0.004480 0.171963 -0.012051 0.016279 5 -0.160093 0.128806 -0.028453 0.017246 0.131947 -0.138939 6 0.000059 -0.000110 0.000422 0.122329 0.002759 -0.000794 7 -0.000144 0.023860 0.004087 0.016016 0.016111 -0.014609 8 -0.000209 -0.206075 -0.032177 0.004251 -0.135975 0.127814 9 0.000165 -0.000157 0.000019 0.016547 0.000566 -0.000490 10 -0.009800 0.008625 -0.010023 -0.128877 0.020591 -0.000888 11 0.084654 -0.073096 0.083755 -0.012008 -0.197511 0.009859 12 0.000317 0.000065 -0.000183 -0.036799 -0.000415 -0.000033 13 -0.007418 -0.005868 -0.009766 -0.126242 0.022150 -0.014275 14 0.062369 0.051904 0.080975 -0.010955 -0.209009 0.126610 15 0.000710 -0.000159 -0.000720 -0.118757 -0.002053 0.000029 16 0.007388 -0.023170 -0.010148 0.027595 0.018098 -0.003392 17 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-0.085915 0.002007 -0.008593 0.577064 0.431116 72 -0.112931 -0.005556 -0.057610 -0.001974 -0.017048 0.022603 73 0.003911 -0.137861 0.004222 -0.004189 -0.303903 0.419010 74 0.001240 0.058417 -0.000803 0.007017 -0.535603 0.664501 66 67 68 69 70 71 0 0.000845 0.012058 -0.009738 -0.005758 0.029230 0.008051 1 -0.000989 -0.008152 0.006549 0.004404 -0.022043 -0.004375 2 -0.000109 -0.000949 0.000769 0.000515 -0.002541 -0.000510 3 -0.000902 -0.020487 0.016742 0.001355 -0.004866 -0.010010 4 -0.000435 -0.012169 0.009950 0.000260 -0.000384 -0.004256 5 -0.000047 -0.001448 0.001181 0.000028 -0.000074 -0.000514 6 0.000774 0.000907 -0.000638 -0.000967 0.003920 -0.000957 7 0.006032 0.015137 -0.011898 -0.014903 0.067935 -0.008483 8 0.000714 0.001797 -0.001404 -0.001754 0.008073 -0.001012 9 0.002611 0.000360 -0.000396 -0.000376 0.001949 -0.000374 10 -0.000146 -0.000564 0.000486 0.000034 -0.000550 0.000319 11 -0.000020 -0.000063 0.000064 0.000007 -0.000044 0.000035 12 0.000226 -0.002370 0.002189 -0.000280 0.001231 0.000361 13 0.000872 -0.000382 0.000485 -0.000048 -0.000030 0.000271 14 0.000108 -0.000030 0.000045 -0.000013 -0.000016 0.000037 15 -0.000037 0.004689 -0.003899 0.000524 -0.002437 0.000021 16 0.000577 0.057464 -0.046768 0.006508 -0.030586 -0.005201 17 0.000072 0.006776 -0.005524 0.000755 -0.003612 -0.000608 18 -0.003918 0.000263 -0.000174 -0.000189 0.000552 -0.000149 19 -0.084267 0.000243 -0.004457 0.004175 0.006429 -0.001783 20 -0.010105 0.000027 -0.000526 0.000508 0.000773 -0.000216 21 -0.002632 0.000382 0.000613 -0.001964 -0.000477 0.001847 22 0.000079 0.000440 0.000558 -0.000305 -0.000144 0.000801 23 0.000015 0.000045 0.000069 -0.000008 -0.000006 0.000083 24 -0.000143 -0.001802 -0.002518 -0.001370 -0.000261 -0.001246 25 0.000878 0.000453 0.000791 0.000133 -0.000029 0.000920 26 0.000104 0.000046 0.000081 0.000006 -0.000015 0.000111 27 0.000013 0.000056 -0.000038 -0.000088 0.000036 0.000066 28 0.000240 0.000066 -0.000721 -0.000215 -0.000301 -0.000035 29 0.000020 0.000008 -0.000197 -0.000058 -0.000073 -0.000022 30 -0.000194 -0.000455 -0.000639 0.002221 0.000566 0.001253 31 0.006170 -0.014744 -0.018033 0.067226 0.013902 -0.042377 32 0.000735 -0.001740 -0.002117 0.007930 0.001656 -0.004995 33 -0.001005 0.011317 0.013932 -0.029992 -0.006984 -0.048233 34 -0.000956 0.006402 0.007851 -0.018777 -0.004294 -0.021941 35 -0.000102 0.000713 0.000881 -0.002075 -0.000467 -0.002426 36 0.000845 -0.014783 -0.018335 0.003167 0.000525 0.042635 37 -0.000497 0.010732 0.013304 0.000318 0.000181 -0.022340 38 -0.000056 0.001288 0.001592 0.000007 0.000009 -0.002747 39 0.000093 -0.000623 -0.000668 -0.000441 -0.000105 -0.002149 40 0.000542 -0.046242 -0.056873 -0.034245 -0.007114 -0.023253 41 0.000067 -0.005424 -0.006682 -0.004018 -0.000846 -0.002705 42 -0.016665 -0.147585 0.118645 0.072803 -0.363116 -0.087020 43 0.010775 0.098635 -0.079312 -0.048785 0.243761 0.056805 44 0.001220 0.011501 -0.009247 -0.005659 0.028401 0.006579 45 0.012158 0.261059 -0.212598 -0.013588 0.047719 0.111421 46 0.006244 0.131717 -0.107285 -0.006474 0.022150 0.054742 47 0.000751 0.015773 -0.012835 -0.000776 0.002568 0.006610 48 -0.007886 -0.012548 0.009589 0.012285 -0.054594 0.006820 49 -0.069028 -0.178285 0.140067 0.172582 -0.784761 0.093945 50 -0.008335 -0.021168 0.016640 0.020593 -0.093369 0.011148 51 -0.001101 -0.047871 0.039020 -0.005285 0.025008 0.003678 52 -0.009028 -0.663021 0.539222 -0.073693 0.346500 0.055680 53 -0.001058 -0.078437 0.063769 -0.008764 0.041048 0.006572 54 0.045748 -0.000604 0.002073 0.000857 -0.005293 -0.000165 55 0.982538 -0.002671 0.049169 -0.048248 -0.074489 0.019730 56 0.117801 -0.000323 0.005895 -0.005773 -0.008929 0.002350 57 0.001235 0.003635 0.004735 -0.016908 -0.003748 0.008308 58 -0.070659 0.173277 0.211806 -0.777377 -0.160403 0.467431 59 -0.008535 0.020470 0.025034 -0.092032 -0.018931 0.055295 60 0.018500 -0.138655 -0.170195 0.370689 0.084983 0.528243 61 0.009749 -0.075816 -0.093088 0.203361 0.046693 0.282651 62 0.001055 -0.008469 -0.010401 0.022666 0.005227 0.031343 63 -0.011312 0.191384 0.236360 -0.024957 -0.003797 -0.472807 64 0.007168 -0.119389 -0.147473 0.013534 0.001906 0.287183 65 0.000861 -0.014417 -0.017793 0.001525 0.000190 0.034870 66 0.000210 0.011398 0.013927 0.008137 0.001715 0.006470 67 -0.008754 0.533116 0.655092 0.388684 0.080751 0.252264 68 -0.001015 0.062693 0.077008 0.045785 0.009481 0.029630 69 -0.000049 0.002323 0.000374 0.001431 -0.000779 0.000424 70 -0.001288 -0.000561 0.004558 0.001494 0.002204 -0.000471 71 0.001244 0.000553 -0.005126 -0.001543 -0.002137 0.000173 72 -0.000047 0.002443 0.000600 0.001547 -0.000737 0.000492 73 -0.000986 -0.000472 0.004227 0.001365 0.001980 -0.000283 74 -0.001474 -0.000617 0.007295 0.002162 0.002888 -0.000005 72 73 74 0 0.043415 -0.040109 -0.026813 1 -0.024277 0.027902 0.018674 2 -0.002826 0.003248 0.002164 3 -0.046835 -0.046419 -0.032000 4 -0.019663 -0.024524 -0.016837 5 -0.002389 -0.002951 -0.002012 6 -0.004967 0.003779 0.002457 7 -0.041776 0.017344 0.010661 8 -0.004951 0.002073 0.001263 9 -0.001731 0.000745 0.000347 10 0.000922 -0.000428 -0.000207 11 0.000102 -0.000045 -0.000023 12 0.001413 0.001006 0.000657 13 0.000789 0.000366 0.000163 14 0.000090 0.000039 0.000019 15 -0.000079 0.001128 0.000722 16 -0.025324 -0.015471 -0.010434 17 -0.002968 -0.001828 -0.001216 18 0.000057 0.000113 0.000301 19 -0.001206 0.001430 -0.000253 20 -0.000143 0.000184 -0.000033 21 -0.000334 -0.000543 0.000570 22 -0.000031 -0.000257 0.000263 23 -0.000001 -0.000023 0.000025 24 0.000176 -0.000680 0.000976 25 -0.000059 0.000356 -0.000400 26 -0.000004 0.000039 -0.000048 27 -0.000112 -0.000017 -0.000014 28 -0.000031 -0.000354 0.000065 29 -0.000015 -0.000059 0.000014 30 -0.000292 -0.001413 0.002076 31 0.008497 0.011428 -0.015192 32 0.000997 0.001364 -0.001797 33 0.010302 0.027221 -0.039598 34 0.004791 0.015702 -0.022878 35 0.000531 0.001755 -0.002543 36 -0.007945 0.031215 -0.046840 37 0.004107 -0.020118 0.030082 38 0.000507 -0.002450 0.003642 39 0.000382 -0.001837 0.002639 40 0.004465 -0.010617 0.015571 41 0.000520 -0.001251 0.001812 42 -0.470683 0.443153 0.296700 43 0.308358 -0.295560 -0.197890 44 0.035800 -0.034488 -0.023112 45 0.522823 0.516380 0.356595 46 0.256713 0.257983 0.178100 47 0.030892 0.031122 0.021463 48 0.034248 -0.015370 -0.009450 49 0.463518 -0.184261 -0.112942 50 0.055143 -0.021977 -0.013522 51 0.018336 0.009099 0.006309 52 0.273620 0.159330 0.107815 53 0.032319 0.018841 0.012804 54 0.002043 -0.000882 -0.000827 55 0.013281 -0.015202 0.002520 56 0.001589 -0.001772 0.000290 57 -0.001549 -0.000986 0.001259 58 -0.093925 -0.119926 0.158803 59 -0.011136 -0.014210 0.018885 60 -0.112874 -0.299746 0.436772 61 -0.060580 -0.163493 0.238233 62 -0.006732 -0.018241 0.026601 63 0.088394 -0.348100 0.523121 64 -0.053663 0.214719 -0.322597 65 -0.006486 0.026186 -0.039289 66 -0.001209 0.004169 -0.005757 67 -0.048963 0.110238 -0.162091 68 -0.005762 0.012942 -0.019112 69 -0.000731 -0.000091 -0.000879 70 -0.000191 0.001801 -0.000282 71 0.000024 -0.001793 0.000316 72 -0.000732 -0.000058 -0.000927 73 -0.000092 0.001498 -0.000243 74 0.000060 0.002241 -0.000424 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 111.31 0.117180 ( -0.341188 0.020257 0.018989) 8: 177.44 6.623538 ( -0.008764 0.177617 -2.567472) 9: 235.48 0.669665 ( -0.029027 0.807432 0.129905) 10: 241.55 0.008547 ( 0.092392 -0.001946 0.002712) 11: 302.29 3.242967 ( 0.009766 0.212530 -1.788212) 12: 377.72 0.028040 ( 0.034517 0.163322 0.013227) 13: 384.99 0.002288 ( -0.035713 0.031807 -0.000902) 14: 427.61 9.219640 ( -0.010103 0.094114 3.034910) 15: 455.51 0.001846 ( -0.031848 0.002332 0.028741) 16: 525.10 0.010411 ( -0.081367 0.044351 0.042707) 17: 531.56 1.989959 ( -1.410650 0.002567 0.004316) 18: 539.46 3.684591 ( 0.018903 0.318590 1.892811) 19: 606.39 0.690991 ( 0.004807 -0.825955 -0.093626) 20: 617.74 5.281731 ( -2.296089 0.097851 0.011553) 21: 667.68 0.397254 ( -0.022317 -0.623580 -0.088907) 22: 700.87 25.710631 ( 0.011964 0.296413 -5.061880) 23: 732.95 27.141287 ( 0.009583 0.259134 -5.203273) 24: 741.81 0.044003 ( 0.195210 -0.032568 0.069537) 25: 750.09 0.556021 ( -0.012659 0.736381 0.116640) 26: 768.75 0.004627 ( 0.066455 0.009246 0.011210) 27: 812.81 40.038232 ( -0.163279 -0.552002 6.301338) 28: 816.79 4.593281 ( -2.096870 0.131750 -0.423154) 29: 857.93 11.014457 ( 0.007310 0.023131 -3.318715) 30: 874.04 0.013780 ( -0.038610 0.001747 -0.110843) 31: 887.75 0.135864 ( 0.020358 0.367868 0.011096) 32: 903.77 1.699373 ( 1.296649 -0.132315 -0.023833) 33: 929.33 0.222091 ( 0.013480 0.439981 0.168302) 34: 957.88 0.001134 ( 0.001724 0.005292 -0.033214) 35: 970.61 3.233158 ( -0.013805 0.211008 1.785621) 36: 996.94 0.065244 ( -0.186269 -0.174749 -0.003282) 37: 997.75 0.168771 ( -0.013121 0.410608 -0.000031) 38: 1059.17 2.291211 ( 1.461612 -0.391594 -0.039444) 39: 1060.61 3.961764 ( -1.982521 -0.177117 -0.001641) 40: 1111.22 0.260578 ( 0.508823 0.040586 0.005466) 41: 1137.13 9.397543 ( -0.215645 -3.039989 -0.330915) 42: 1156.13 0.005319 ( -0.065209 -0.026998 0.018383) 43: 1158.18 0.040255 ( -0.103066 0.172097 -0.003884) 44: 1188.40 0.129997 ( 0.318536 -0.166717 0.027148) 45: 1190.23 0.032748 ( -0.134709 0.074315 0.095282) 46: 1199.59 0.373963 ( -0.603280 0.096295 0.027261) 47: 1214.04 0.097502 ( -0.000030 0.299859 0.087100) 48: 1254.17 1.582378 ( -1.256205 0.060763 0.025181) 49: 1272.01 0.641740 ( 0.031789 -0.781914 -0.171288) 50: 1285.86 3.188601 ( -0.297650 -1.750957 -0.184814) 51: 1348.79 2.277274 ( -1.503566 0.127823 0.014998) 52: 1388.19 9.833195 ( -0.119300 -3.122235 -0.265728) 53: 1393.03 4.142365 ( 2.035268 -0.003620 0.006005) 54: 1406.38 1.231154 ( -0.050900 -1.100238 -0.134309) 55: 1429.86 2.008130 ( 1.416514 -0.039303 0.008502) 56: 1473.67 10.340427 ( -0.295421 -3.179348 -0.380654) 57: 1481.81 28.499223 ( -5.332623 0.242873 0.058037) 58: 1518.39 2.806867 ( -0.031215 -1.663706 -0.194871) 59: 1524.71 1.929071 ( 1.352959 -0.311381 -0.040204) 60: 1609.91 0.380737 ( -0.616580 0.020287 0.012454) 61: 1619.42 0.620731 ( 0.034473 0.780884 0.098810) 62: 1641.30 0.575586 ( 0.757418 -0.043217 -0.006017) 63: 1657.97 0.195946 ( -0.046034 -0.437206 -0.051750) 64: 3002.29 8.072707 ( 0.133764 2.837875 0.035748) 65: 3034.39 3.101283 ( -0.016708 -0.241893 -1.744274) 66: 3161.24 5.469671 ( -0.105302 -2.329353 -0.180818) 67: 3173.81 1.445376 ( 1.178533 0.235296 0.032724) 68: 3173.97 10.295888 ( 0.108657 -3.182143 -0.397552) 69: 3180.14 0.591393 ( -0.725836 -0.252470 -0.028533) 70: 3181.33 0.237603 ( 0.404271 -0.266720 -0.055032) 71: 3193.45 11.648281 ( -0.519152 -3.348679 -0.406341) 72: 3193.67 5.245218 ( 0.168059 -2.267677 -0.273157) 73: 3206.94 0.836225 ( -0.913905 0.031498 0.003171) 74: 3207.30 21.109135 ( -4.582590 0.328405 0.033936) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 68 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 179.24 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 case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ 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 excietd 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 ... -538.56633548 Eh Zero point energy ... 0.20364684 Eh 127.79 kcal/mol Thermal vibrational correction ... 0.00636813 Eh 4.00 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 -538.35348796 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00920067 Eh 5.77 kcal/mol Non-thermal (ZPE) correction 0.20364684 Eh 127.79 kcal/mol ----------------------------------------------------------------------- Total correction 0.21284752 Eh 133.56 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -538.35348796 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -538.35254375 Eh ------- 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 ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.00994593 Eh 6.24 kcal/mol Rotational entropy ... 0.01379296 Eh 8.66 kcal/mol Translational entropy ... 0.01969773 Eh 12.36 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04409108 Eh 27.67 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet correctly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 1479185.6805336 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 1479185.6805 T*S(rot)= 9.31 kcal/mol T*S(tot)= 28.32 kcal/mol sn= 2 qrot/sn= 739592.8403 T*S(rot)= 8.90 kcal/mol T*S(tot)= 27.91 kcal/mol sn= 3 qrot/sn= 493061.8935 T*S(rot)= 8.66 kcal/mol T*S(tot)= 27.67 kcal/mol sn= 4 qrot/sn= 369796.4201 T*S(rot)= 8.48 kcal/mol T*S(tot)= 27.50 kcal/mol sn= 5 qrot/sn= 295837.1361 T*S(rot)= 8.35 kcal/mol T*S(tot)= 27.36 kcal/mol sn= 6 qrot/sn= 246530.9468 T*S(rot)= 8.24 kcal/mol T*S(tot)= 27.26 kcal/mol sn= 7 qrot/sn= 211312.2401 T*S(rot)= 8.15 kcal/mol T*S(tot)= 27.17 kcal/mol sn= 8 qrot/sn= 184898.2101 T*S(rot)= 8.07 kcal/mol T*S(tot)= 27.09 kcal/mol sn= 9 qrot/sn= 164353.9645 T*S(rot)= 8.00 kcal/mol T*S(tot)= 27.02 kcal/mol sn=10 qrot/sn= 147918.5681 T*S(rot)= 7.94 kcal/mol T*S(tot)= 26.95 kcal/mol sn=11 qrot/sn= 134471.4255 T*S(rot)= 7.89 kcal/mol T*S(tot)= 26.90 kcal/mol sn=12 qrot/sn= 123265.4734 T*S(rot)= 7.83 kcal/mol T*S(tot)= 26.85 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -538.35254375 Eh Total entropy correction ... -0.04409108 Eh -27.67 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -538.39663483 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.16970065 Eh 106.49 kcal/mol Total Time for Numerical Frequencies : 1721.020 sec Time for Reference State(s) : 15.810 sec Time for Displacements : 1698.555 sec Timings for individual modules: Sum of individual times ... 80.665 sec (= 1.344 min) GTO integral calculation ... 13.712 sec (= 0.229 min) 17.0 % SCF iterations ... 46.065 sec (= 0.768 min) 57.1 % SCF Gradient evaluation ... 20.889 sec (= 0.348 min) 25.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 29 minutes 56 seconds 278 msec