***************** * 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 = 13CHDanion.inp | 1> # 13CHD anion 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 -1 1 | 19> C -1.71894346392138 1.06892974811448 -0.12987036204291 | 20> C -1.62667593128518 -0.42851482821887 -0.02188626422753 newGTO "def2-TZVPP" end | 21> C -0.39378012354830 1.65118577684009 0.28347699007716 | 22> C 0.76255690974479 0.98570529904836 -0.03920299561262 | 23> C 0.76316360079695 -0.35290128526936 -0.50867962167087 | 24> C -0.45192139934828 -1.05875370092047 -0.33904548243588 | 25> H -2.54151390131642 1.46324568431367 0.49578091915379 | 26> H -2.00303721277764 1.38935136376910 -1.17583237572049 | 27> H -2.52147492787629 -1.00509884364496 0.20333805489837 | 28> H -0.35720566789885 2.65085386301651 0.72982347705428 | 29> H 1.72668034200542 1.48006065612744 0.14907934334880 | 30> H 1.69991245150086 -0.87954966745224 -0.70895836318171 | 31> H -0.44220638637616 -2.15770774203454 -0.38122754421385 | 32> * | 33> | 34> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.718943 1.068930 -0.129870 C -1.626676 -0.428515 -0.021886 C -0.393780 1.651186 0.283477 C 0.762557 0.985705 -0.039203 C 0.763164 -0.352901 -0.508680 C -0.451921 -1.058754 -0.339045 H -2.541514 1.463246 0.495781 H -2.003037 1.389351 -1.175832 H -2.521475 -1.005099 0.203338 H -0.357206 2.650854 0.729823 H 1.726680 1.480061 0.149079 H 1.699912 -0.879550 -0.708958 H -0.442206 -2.157708 -0.381228 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.248332386505354 2.019984480337794 -0.245419417174302 1 C 6.0000 0 12.011 -3.073972018770295 -0.809775669657974 -0.041359045484669 2 C 6.0000 0 12.011 -0.744136590487962 3.120288914453782 0.535693876514145 3 C 6.0000 0 12.011 1.441023720946959 1.862713063956349 -0.074082925337168 4 C 6.0000 0 12.011 1.442170200883442 -0.666886781467908 -0.961265174864618 5 C 6.0000 0 12.011 -0.854007678826707 -2.000754538015257 -0.640703108747021 6 H 1.0000 0 1.008 -4.802765239041795 2.765133609995028 0.936890159624416 7 H 1.0000 0 1.008 -3.785191768202689 2.625493581313600 -2.222001169509722 8 H 1.0000 0 1.008 -4.764897067235029 -1.899361552009911 0.384253236362164 9 H 1.0000 0 1.008 -0.675020885813252 5.009387822148405 1.379166497738750 10 H 1.0000 0 1.008 3.262952967215727 2.796909301672658 0.281719131154047 11 H 1.0000 0 1.008 3.212368984979317 -1.662107992666244 -1.339737146766512 12 H 1.0000 0 1.008 -0.835648964921908 -4.077476709486884 -0.720415653271532 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.504166 0.000 0.000 C 1 2 0 1.505303 108.141 0.000 C 3 1 2 1.372626 119.310 36.060 C 4 3 1 1.418547 122.389 347.094 C 2 1 3 1.370343 119.593 323.820 H 1 2 3 1.106140 111.094 237.720 H 1 2 3 1.130228 111.352 122.774 H 2 1 3 1.088044 119.470 150.340 H 3 1 2 1.095399 119.622 208.883 H 4 3 1 1.099714 118.709 172.097 H 5 4 3 1.093146 121.039 183.269 H 6 2 1 1.099806 118.425 187.892 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.842461 0.000 0.000 C 1 2 0 2.844610 108.141 0.000 C 3 1 2 2.593887 119.310 36.060 C 4 3 1 2.680666 122.389 347.094 C 2 1 3 2.589572 119.593 323.820 H 1 2 3 2.090303 111.094 237.720 H 1 2 3 2.135822 111.352 122.774 H 2 1 3 2.056106 119.470 150.340 H 3 1 2 2.070004 119.622 208.883 H 4 3 1 2.078159 118.709 172.097 H 5 4 3 2.065747 121.039 183.269 H 6 2 1 2.078333 118.425 187.892 --------------------- 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 => 2 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 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H 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 ... 115 # of primitive gaussian functions ... 215 # of contracted shell ... 62 # of contracted basis functions ... 136 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 ( 0.001 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 .... 13CHDanion Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 44 Basis Dimension Dim .... 136 Nuclear Repulsion ENuc .... 210.0991924492 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 ... 7.534e-04 Time for diagonalization ... 0.103 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.114 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14480 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 14480 Total number of batches ... 233 Average number of points per batch ... 62 Average number of grid points per atom ... 1114 Average number of shells per batch ... 51.00 (82.26%) Average number of basis functions per batch ... 115.60 (85.00%) Average number of large shells per batch ... 46.00 (90.20%) Average number of large basis fcns per batch ... 103.00 (89.10%) Maximum spatial batch extension ... 2.12, 2.04, 2.21 au Average spatial batch extension ... 0.07, 0.06, 0.06 au Time for grid setup = 0.259 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 ( 0.1 sec) promolecular density results # of electrons = 42.992622800 EX = -28.629820532 EC = -1.400505761 EX+EC = -30.030326293 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 -231.9884094911 0.000000000000 0.01326146 0.00067816 0.0898812 0.077417292 1 -232.0532312799 -0.064821788816 0.01344203 0.00049023 0.0817931 0.059936221 2 -232.0813493802 -0.028118100362 0.02892145 0.00083009 0.0642768 0.048918377 3 -232.1154736154 -0.034124235168 0.05480137 0.00136391 0.0379549 0.030769167 4 -232.1382779082 -0.022804292789 0.00214966 0.00012582 0.0038895 0.003190174 5 -232.1385294723 -0.000251564080 0.00446864 0.00021973 0.0027919 0.002152314 6 -232.1386958940 -0.000166421719 0.00150482 0.00005105 0.0010130 0.000982026 *** 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 7 -232.13871655 -0.0000206535 0.000223 0.000223 0.000423 0.000016 *** Restarting incremental Fock matrix formation *** 8 -232.13871862 -0.0000020744 0.000160 0.000680 0.000654 0.000018 9 -232.13871643 0.0000021935 0.000332 0.000532 0.000364 0.000011 10 -232.13871960 -0.0000031696 0.000106 0.000356 0.000210 0.000006 11 -232.13871920 0.0000003988 0.000178 0.000227 0.000128 0.000004 12 -232.13871973 -0.0000005309 0.000007 0.000042 0.000024 0.000001 13 -232.13871973 0.0000000047 0.000014 0.000036 0.000017 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56288 ( 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 ... 0.2 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 56288 Total number of batches ... 886 Average number of points per batch ... 63 Average number of grid points per atom ... 4330 Average number of shells per batch ... 54.00 (87.10%) Average number of basis functions per batch ... 122.48 (90.06%) Average number of large shells per batch ... 47.79 (88.50%) Average number of large basis fcns per batch ... 107.73 (87.95%) Maximum spatial batch extension ... 1.67, 1.43, 1.66 au Average spatial batch extension ... 0.04, 0.04, 0.04 au Final grid set up in 0.5 sec Final integration ... done ( 0.3 sec) Change in XC energy ... -0.000567794 Integrated number of electrons ... 44.000020096 Previous integrated no of electrons ... 43.997170616 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.13928753 Eh -6316.83116 eV Components: Nuclear Repulsion : 210.09919245 Eh 5717.08968 eV Electronic Energy : -442.23847998 Eh -12033.92083 eV One Electron Energy: -737.27286899 Eh -20062.21471 eV Two Electron Energy: 295.03438902 Eh 8028.29388 eV Virial components: Potential Energy : -462.21280555 Eh -12577.44986 eV Kinetic Energy : 230.07351803 Eh 6260.61871 eV Virial Ratio : 2.00897874 DFT components: N(Alpha) : 22.000010048143 electrons N(Beta) : 22.000010048143 electrons N(Total) : 44.000020096286 electrons E(X) : -29.205964205546 Eh E(C) : -1.694278696176 Eh E(XC) : -30.900242901722 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.5094e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6400e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6194e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9291e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1479e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (13CHDanion.gbw) **** **** DENSITY FILE WAS UPDATED (13CHDanion.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (13CHDanion.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 : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -9.851559 -268.0746 1 1.0000 -9.833284 -267.5772 2 1.0000 -9.833214 -267.5753 3 1.0000 -9.815636 -267.0970 4 1.0000 -9.803358 -266.7629 5 1.0000 -9.803280 -266.7608 6 1.0000 -0.585857 -15.9420 7 1.0000 -0.488686 -13.2978 8 1.0000 -0.486838 -13.2475 9 1.0000 -0.369156 -10.0452 10 1.0000 -0.341656 -9.2969 11 1.0000 -0.281130 -7.6499 12 1.0000 -0.241364 -6.5678 13 1.0000 -0.193524 -5.2660 14 1.0000 -0.192442 -5.2366 15 1.0000 -0.183318 -4.9883 16 1.0000 -0.171246 -4.6598 17 1.0000 -0.115125 -3.1327 18 1.0000 -0.100203 -2.7267 19 1.0000 -0.088930 -2.4199 20 1.0000 -0.020030 -0.5450 21 1.0000 0.073876 2.0103 22 0.0000 0.204560 5.5663 23 0.0000 0.219879 5.9832 24 0.0000 0.245774 6.6879 25 0.0000 0.258678 7.0390 26 0.0000 0.268175 7.2974 27 0.0000 0.290001 7.8913 28 0.0000 0.298122 8.1123 29 0.0000 0.304349 8.2818 30 0.0000 0.328311 8.9338 31 0.0000 0.370769 10.0891 32 0.0000 0.392603 10.6833 33 0.0000 0.432658 11.7732 34 0.0000 0.437234 11.8978 35 0.0000 0.456332 12.4174 36 0.0000 0.478606 13.0235 37 0.0000 0.504912 13.7394 38 0.0000 0.523329 14.2405 39 0.0000 0.587509 15.9869 40 0.0000 0.620785 16.8924 41 0.0000 0.642754 17.4902 42 0.0000 0.653124 17.7724 43 0.0000 0.671030 18.2597 44 0.0000 0.682256 18.5651 45 0.0000 0.695344 18.9213 46 0.0000 0.734020 19.9737 47 0.0000 0.750712 20.4279 48 0.0000 0.758744 20.6465 49 0.0000 0.762277 20.7426 50 0.0000 0.788880 21.4665 51 0.0000 0.803112 21.8538 52 0.0000 0.806175 21.9371 53 0.0000 0.826657 22.4945 54 0.0000 0.841707 22.9040 55 0.0000 0.856274 23.3004 56 0.0000 0.872653 23.7461 57 0.0000 0.878957 23.9176 58 0.0000 0.898760 24.4565 59 0.0000 0.906820 24.6758 60 0.0000 0.929726 25.2991 61 0.0000 0.953367 25.9424 62 0.0000 0.962558 26.1925 63 0.0000 1.011471 27.5235 64 0.0000 1.036321 28.1997 65 0.0000 1.072488 29.1839 66 0.0000 1.125445 30.6249 67 0.0000 1.186052 32.2741 68 0.0000 1.245861 33.9016 69 0.0000 1.286210 34.9995 70 0.0000 1.317321 35.8461 71 0.0000 1.344284 36.5798 72 0.0000 1.416091 38.5338 73 0.0000 1.465246 39.8714 74 0.0000 1.516542 41.2672 75 0.0000 1.547711 42.1153 76 0.0000 1.635660 44.5086 77 0.0000 1.689725 45.9798 78 0.0000 1.712644 46.6034 79 0.0000 1.753754 47.7221 80 0.0000 1.822619 49.5960 81 0.0000 1.839078 50.0439 82 0.0000 1.876260 51.0556 83 0.0000 1.897699 51.6390 84 0.0000 1.922009 52.3005 85 0.0000 1.925833 52.4046 86 0.0000 1.943355 52.8814 87 0.0000 1.973852 53.7112 88 0.0000 2.005337 54.5680 89 0.0000 2.020988 54.9939 90 0.0000 2.036953 55.4283 91 0.0000 2.066446 56.2308 92 0.0000 2.085549 56.7507 93 0.0000 2.113068 57.4995 94 0.0000 2.135268 58.1036 95 0.0000 2.147290 58.4307 96 0.0000 2.161595 58.8200 97 0.0000 2.193798 59.6963 98 0.0000 2.227413 60.6110 99 0.0000 2.261115 61.5281 100 0.0000 2.276561 61.9484 101 0.0000 2.317877 63.0726 102 0.0000 2.356179 64.1149 103 0.0000 2.388556 64.9959 104 0.0000 2.429389 66.1070 105 0.0000 2.482423 67.5502 106 0.0000 2.510127 68.3040 107 0.0000 2.536713 69.0275 108 0.0000 2.580126 70.2088 109 0.0000 2.611450 71.0612 110 0.0000 2.669989 72.6541 111 0.0000 2.696564 73.3772 112 0.0000 2.719055 73.9893 113 0.0000 2.764291 75.2202 114 0.0000 2.897308 78.8398 115 0.0000 2.909013 79.1583 116 0.0000 2.921175 79.4892 117 0.0000 2.948191 80.2244 118 0.0000 2.999622 81.6239 119 0.0000 3.141660 85.4889 120 0.0000 3.179471 86.5178 121 0.0000 3.265777 88.8663 122 0.0000 3.303966 89.9055 123 0.0000 3.364371 91.5492 124 0.0000 3.397988 92.4640 125 0.0000 3.446832 93.7931 126 0.0000 3.504344 95.3580 127 0.0000 3.537236 96.2531 128 0.0000 3.585485 97.5660 129 0.0000 3.651865 99.3723 130 0.0000 3.658022 99.5398 131 0.0000 3.761601 102.3584 132 0.0000 3.976271 108.1998 133 0.0000 4.121452 112.1504 134 0.0000 4.431816 120.5958 135 0.0000 22.110050 601.6450 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -9.851559 -268.0746 1 1.0000 -9.833284 -267.5772 2 1.0000 -9.833214 -267.5753 3 1.0000 -9.815636 -267.0970 4 1.0000 -9.803358 -266.7629 5 1.0000 -9.803280 -266.7608 6 1.0000 -0.585857 -15.9420 7 1.0000 -0.488686 -13.2978 8 1.0000 -0.486838 -13.2475 9 1.0000 -0.369156 -10.0452 10 1.0000 -0.341656 -9.2969 11 1.0000 -0.281130 -7.6499 12 1.0000 -0.241364 -6.5678 13 1.0000 -0.193524 -5.2660 14 1.0000 -0.192442 -5.2366 15 1.0000 -0.183318 -4.9883 16 1.0000 -0.171246 -4.6598 17 1.0000 -0.115125 -3.1327 18 1.0000 -0.100203 -2.7267 19 1.0000 -0.088930 -2.4199 20 1.0000 -0.020030 -0.5450 21 1.0000 0.073876 2.0103 22 0.0000 0.204560 5.5663 23 0.0000 0.219879 5.9832 24 0.0000 0.245774 6.6879 25 0.0000 0.258678 7.0390 26 0.0000 0.268175 7.2974 27 0.0000 0.290001 7.8913 28 0.0000 0.298122 8.1123 29 0.0000 0.304349 8.2818 30 0.0000 0.328311 8.9338 31 0.0000 0.370769 10.0891 32 0.0000 0.392603 10.6833 33 0.0000 0.432658 11.7732 34 0.0000 0.437234 11.8978 35 0.0000 0.456332 12.4174 36 0.0000 0.478606 13.0235 37 0.0000 0.504912 13.7394 38 0.0000 0.523329 14.2405 39 0.0000 0.587509 15.9869 40 0.0000 0.620785 16.8924 41 0.0000 0.642754 17.4902 42 0.0000 0.653124 17.7724 43 0.0000 0.671030 18.2597 44 0.0000 0.682256 18.5651 45 0.0000 0.695344 18.9213 46 0.0000 0.734020 19.9737 47 0.0000 0.750712 20.4279 48 0.0000 0.758744 20.6465 49 0.0000 0.762277 20.7426 50 0.0000 0.788880 21.4665 51 0.0000 0.803112 21.8538 52 0.0000 0.806175 21.9371 53 0.0000 0.826657 22.4945 54 0.0000 0.841707 22.9040 55 0.0000 0.856274 23.3004 56 0.0000 0.872653 23.7461 57 0.0000 0.878957 23.9176 58 0.0000 0.898760 24.4565 59 0.0000 0.906820 24.6758 60 0.0000 0.929726 25.2991 61 0.0000 0.953367 25.9424 62 0.0000 0.962558 26.1925 63 0.0000 1.011471 27.5235 64 0.0000 1.036321 28.1997 65 0.0000 1.072488 29.1839 66 0.0000 1.125445 30.6249 67 0.0000 1.186052 32.2741 68 0.0000 1.245861 33.9016 69 0.0000 1.286210 34.9995 70 0.0000 1.317321 35.8461 71 0.0000 1.344284 36.5798 72 0.0000 1.416091 38.5338 73 0.0000 1.465246 39.8714 74 0.0000 1.516542 41.2672 75 0.0000 1.547711 42.1153 76 0.0000 1.635660 44.5086 77 0.0000 1.689725 45.9798 78 0.0000 1.712644 46.6034 79 0.0000 1.753754 47.7221 80 0.0000 1.822619 49.5960 81 0.0000 1.839078 50.0439 82 0.0000 1.876260 51.0556 83 0.0000 1.897699 51.6390 84 0.0000 1.922009 52.3005 85 0.0000 1.925833 52.4046 86 0.0000 1.943355 52.8814 87 0.0000 1.973852 53.7112 88 0.0000 2.005337 54.5680 89 0.0000 2.020988 54.9939 90 0.0000 2.036953 55.4283 91 0.0000 2.066446 56.2308 92 0.0000 2.085549 56.7507 93 0.0000 2.113068 57.4995 94 0.0000 2.135268 58.1036 95 0.0000 2.147290 58.4307 96 0.0000 2.161595 58.8200 97 0.0000 2.193798 59.6963 98 0.0000 2.227413 60.6110 99 0.0000 2.261115 61.5281 100 0.0000 2.276561 61.9484 101 0.0000 2.317877 63.0726 102 0.0000 2.356179 64.1149 103 0.0000 2.388556 64.9959 104 0.0000 2.429389 66.1070 105 0.0000 2.482423 67.5502 106 0.0000 2.510127 68.3040 107 0.0000 2.536713 69.0275 108 0.0000 2.580126 70.2088 109 0.0000 2.611450 71.0612 110 0.0000 2.669989 72.6541 111 0.0000 2.696564 73.3772 112 0.0000 2.719055 73.9893 113 0.0000 2.764291 75.2202 114 0.0000 2.897308 78.8398 115 0.0000 2.909013 79.1583 116 0.0000 2.921175 79.4892 117 0.0000 2.948191 80.2244 118 0.0000 2.999622 81.6239 119 0.0000 3.141660 85.4889 120 0.0000 3.179471 86.5178 121 0.0000 3.265777 88.8663 122 0.0000 3.303966 89.9055 123 0.0000 3.364371 91.5492 124 0.0000 3.397988 92.4640 125 0.0000 3.446832 93.7931 126 0.0000 3.504344 95.3580 127 0.0000 3.537236 96.2531 128 0.0000 3.585485 97.5660 129 0.0000 3.651865 99.3723 130 0.0000 3.658022 99.5398 131 0.0000 3.761601 102.3584 132 0.0000 3.976271 108.1998 133 0.0000 4.121452 112.1504 134 0.0000 4.431816 120.5958 135 0.0000 22.110050 601.6450 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.225220 0.000000 1 C : -0.407975 0.000000 2 C : -0.169503 0.000000 3 C : -0.005473 0.000000 4 C : -0.119958 0.000000 5 C : 0.043313 0.000000 6 H : -0.070544 0.000000 7 H : -0.087157 0.000000 8 H : -0.006784 0.000000 9 H : -0.103757 0.000000 10 H : -0.095194 0.000000 11 H : -0.119332 0.000000 12 H : -0.082856 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 2.891459 s : 2.891459 pz : 0.902540 p : 2.841119 px : 0.947872 py : 0.990707 dz2 : 0.008603 d : 0.042202 dxz : 0.008927 dyz : 0.007832 dx2y2 : 0.009439 dxy : 0.007401 1 C s : 3.205230 s : 3.205230 pz : 1.271180 p : 3.139731 px : 0.930433 py : 0.938117 dz2 : 0.007083 d : 0.058262 dxz : 0.006933 dyz : 0.017816 dx2y2 : 0.017398 dxy : 0.009032 f0 : 0.001059 f : 0.004751 f+1 : 0.000740 f-1 : 0.000481 f+2 : 0.000525 f-2 : 0.000407 f+3 : 0.001250 f-3 : 0.000290 2 C s : 3.134467 s : 3.134467 pz : 1.182704 p : 3.004278 px : 0.964628 py : 0.856946 dz2 : 0.002800 d : 0.030758 dxz : 0.006887 dyz : 0.002904 dx2y2 : 0.010520 dxy : 0.007647 3 C s : 3.113367 s : 3.113367 pz : 1.023065 p : 2.853396 px : 0.864320 py : 0.966011 dz2 : 0.005298 d : 0.038709 dxz : 0.004948 dyz : 0.007433 dx2y2 : 0.009813 dxy : 0.011218 4 C s : 3.103958 s : 3.103958 pz : 1.278730 p : 2.984856 px : 0.815559 py : 0.890567 dz2 : 0.003230 d : 0.031145 dxz : 0.003677 dyz : 0.005329 dx2y2 : 0.008825 dxy : 0.010083 5 C s : 3.073093 s : 3.073093 pz : 1.000835 p : 2.842421 px : 1.020478 py : 0.821109 dz2 : 0.003585 d : 0.041173 dxz : 0.011367 dyz : 0.001864 dx2y2 : 0.013983 dxy : 0.010374 6 H s : 1.047861 s : 1.047861 pz : 0.008296 p : 0.022683 px : 0.008969 py : 0.005417 7 H s : 1.065506 s : 1.065506 pz : 0.011844 p : 0.021651 px : 0.005021 py : 0.004786 8 H s : 0.974779 s : 0.974779 pz : 0.008365 p : 0.032005 px : 0.015359 py : 0.008281 9 H s : 1.079395 s : 1.079395 pz : 0.008837 p : 0.024361 px : 0.003447 py : 0.012077 10 H s : 1.071896 s : 1.071896 pz : 0.005703 p : 0.023298 px : 0.011286 py : 0.006309 11 H s : 1.094617 s : 1.094617 pz : 0.008386 p : 0.024716 px : 0.010447 py : 0.005883 12 H s : 1.059637 s : 1.059637 pz : 0.005861 p : 0.023218 px : 0.004039 py : 0.013318 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.169384 0.000000 1 C : -1.014868 0.000000 2 C : -0.163129 0.000000 3 C : -0.066672 0.000000 4 C : -0.224473 0.000000 5 C : 0.218006 0.000000 6 H : 0.010347 0.000000 7 H : -0.025851 0.000000 8 H : 0.134984 0.000000 9 H : -0.021905 0.000000 10 H : -0.010034 0.000000 11 H : -0.022010 0.000000 12 H : 0.016221 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.754203 s : 2.754203 pz : 0.988511 p : 2.969051 px : 0.987996 py : 0.992544 dz2 : 0.021851 d : 0.107362 dxz : 0.023518 dyz : 0.019913 dx2y2 : 0.019720 dxy : 0.022359 1 C s : 3.005624 s : 3.005624 pz : 1.261652 p : 3.571833 px : 1.171745 py : 1.138436 dz2 : 0.032710 d : 0.387340 dxz : 0.040294 dyz : 0.059045 dx2y2 : 0.117890 dxy : 0.137401 f0 : 0.005016 f : 0.050071 f+1 : 0.005657 f-1 : 0.005399 f+2 : 0.006372 f-2 : 0.004841 f+3 : 0.013426 f-3 : 0.009360 2 C s : 2.862481 s : 2.862481 pz : 1.169756 p : 3.219950 px : 1.030614 py : 1.019580 dz2 : 0.005709 d : 0.080698 dxz : 0.015490 dyz : 0.007278 dx2y2 : 0.030026 dxy : 0.022196 3 C s : 2.861505 s : 2.861505 pz : 1.017339 p : 3.103718 px : 1.033401 py : 1.052977 dz2 : 0.012239 d : 0.101449 dxz : 0.012173 dyz : 0.017261 dx2y2 : 0.028846 dxy : 0.030930 4 C s : 2.847365 s : 2.847365 pz : 1.251737 p : 3.294086 px : 1.000213 py : 1.042136 dz2 : 0.006759 d : 0.083022 dxz : 0.007575 dyz : 0.013133 dx2y2 : 0.025761 dxy : 0.029794 5 C s : 2.754814 s : 2.754814 pz : 0.926084 p : 2.923353 px : 1.034798 py : 0.962471 dz2 : 0.008210 d : 0.103828 dxz : 0.024913 dyz : 0.003181 dx2y2 : 0.040876 dxy : 0.026648 6 H s : 0.928494 s : 0.928494 pz : 0.020948 p : 0.061159 px : 0.025114 py : 0.015098 7 H s : 0.964818 s : 0.964818 pz : 0.034714 p : 0.061033 px : 0.013130 py : 0.013190 8 H s : 0.799316 s : 0.799316 pz : 0.022414 p : 0.065700 px : 0.024812 py : 0.018474 9 H s : 0.949875 s : 0.949875 pz : 0.025883 p : 0.072030 px : 0.012058 py : 0.034090 10 H s : 0.945344 s : 0.945344 pz : 0.015595 p : 0.064690 px : 0.030911 py : 0.018184 11 H s : 0.949658 s : 0.949658 pz : 0.025460 p : 0.072352 px : 0.029203 py : 0.017689 12 H s : 0.921608 s : 0.921608 pz : 0.014932 p : 0.062172 px : 0.012536 py : 0.034703 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * 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 5.7748 6.0000 0.2252 3.9037 3.9037 -0.0000 1 C 6.4080 6.0000 -0.4080 4.1178 4.1178 0.0000 2 C 6.1695 6.0000 -0.1695 3.8830 3.8830 -0.0000 3 C 6.0055 6.0000 -0.0055 3.9544 3.9544 0.0000 4 C 6.1200 6.0000 -0.1200 3.7103 3.7103 -0.0000 5 C 5.9567 6.0000 0.0433 3.9201 3.9201 -0.0000 6 H 1.0705 1.0000 -0.0705 0.9447 0.9447 -0.0000 7 H 1.0872 1.0000 -0.0872 0.9179 0.9179 -0.0000 8 H 1.0068 1.0000 -0.0068 0.9216 0.9216 0.0000 9 H 1.1038 1.0000 -0.1038 0.9646 0.9646 -0.0000 10 H 1.0952 1.0000 -0.0952 0.9590 0.9590 0.0000 11 H 1.1193 1.0000 -0.1193 0.9629 0.9629 -0.0000 12 H 1.0829 1.0000 -0.0829 0.9586 0.9586 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.1038 B( 0-C , 2-C ) : 1.0522 B( 0-C , 6-H ) : 0.9117 B( 0-C , 7-H ) : 0.8605 B( 1-C , 2-C ) : 0.1103 B( 1-C , 5-C ) : 1.7152 B( 1-C , 8-H ) : 0.9456 B( 2-C , 3-C ) : 1.6490 B( 2-C , 9-H ) : 0.9428 B( 3-C , 4-C ) : 1.3003 B( 3-C , 10-H ) : 0.9495 B( 4-C , 5-C ) : 1.2755 B( 4-C , 11-H ) : 0.9494 B( 5-C , 12-H ) : 0.9078 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 10 sec Total time .... 10.371 sec Sum of individual times .... 10.761 sec (103.8%) Fock matrix formation .... 9.085 sec ( 87.6%) Coulomb formation .... 5.145 sec ( 56.6% of F) XC integration .... 3.278 sec ( 36.1% of F) Basis function eval. .... 0.080 sec ( 2.5% of XC) Density eval. .... 0.100 sec ( 3.1% of XC) XC-Functional eval. .... 0.032 sec ( 1.0% of XC) XC-Potential eval. .... 0.189 sec ( 5.8% of XC) Diagonalization .... 0.209 sec ( 2.0%) Density matrix formation .... 0.015 sec ( 0.1%) Population analysis .... 0.050 sec ( 0.5%) Initial guess .... 0.610 sec ( 5.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.041 sec ( 0.4%) Grid generation .... 0.752 sec ( 7.3%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.139287526041 ------------------------- -------------------- ************************************************************ * 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 ... 13 Basis set dimensions ... 136 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 : -0.002235791 0.001285338 -0.000662921 2 C : -0.000719714 0.000513324 0.000801060 3 C : -0.000204611 0.000357202 0.000786988 4 C : 0.001455123 0.001786664 0.000480304 5 C : 0.000721042 -0.000818958 -0.000958224 6 C : 0.000106861 -0.002261996 -0.000188337 7 H : 0.000910689 -0.000326813 -0.001235688 8 H : 0.000626139 -0.000488504 0.001532421 9 H : 0.000129431 0.000063047 -0.000199278 10 H : -0.000117440 -0.000423993 -0.000284343 11 H : -0.000470840 -0.000380429 -0.000149825 12 H : -0.000268606 0.000219198 0.000074626 13 H : 0.000067716 0.000475921 0.000003218 Norm of the cartesian gradient ... 0.005351404 RMS gradient ... 0.000856910 MAX gradient ... 0.002261996 ------- TIMINGS ------- Total SCF gradient time ... 1.536 sec One electron gradient .... 0.036 sec ( 2.3%) Prescreening matrices .... 0.045 sec ( 2.9%) Two electron gradient .... 0.752 sec ( 48.9%) XC gradient .... 0.412 sec ( 26.8%) ************************************************************ * 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 ... 13CHDanion.gbw Electron density file ... 13CHDanion.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.10350 -0.55949 -0.09567 Nuclear contribution : -1.13563 0.65333 0.16499 ----------------------------------------- Total Dipole Moment : -0.03212 0.09383 0.06931 ----------------------------------------- Magnitude (a.u.) : 0.12100 Magnitude (Debye) : 0.30756 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 13 Central differences ... used Number of displacements ... 78 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 ... >13CHDanion.lastscf Integral program output ... >13CHDanion.lastint Gradient program output ... >13CHDanion.lastgrad Dipole moment program output ... >13CHDanion.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: 146.70 cm**-1 7: 426.44 cm**-1 8: 461.38 cm**-1 9: 529.54 cm**-1 10: 536.38 cm**-1 11: 583.67 cm**-1 12: 643.24 cm**-1 13: 668.56 cm**-1 14: 856.59 cm**-1 15: 881.85 cm**-1 16: 898.54 cm**-1 17: 928.73 cm**-1 18: 962.80 cm**-1 19: 1008.68 cm**-1 20: 1051.83 cm**-1 21: 1094.40 cm**-1 22: 1113.08 cm**-1 23: 1158.31 cm**-1 24: 1193.59 cm**-1 25: 1297.71 cm**-1 26: 1317.35 cm**-1 27: 1409.48 cm**-1 28: 1433.85 cm**-1 29: 1477.60 cm**-1 30: 1553.04 cm**-1 31: 1636.25 cm**-1 32: 2662.26 cm**-1 33: 2980.25 cm**-1 34: 3084.61 cm**-1 35: 3088.93 cm**-1 36: 3123.45 cm**-1 37: 3138.81 cm**-1 38: 3165.50 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 6 7 8 9 10 11 0 -0.067652 0.021119 0.077540 -0.133577 -0.055767 -0.049072 1 0.017702 0.050288 -0.045911 0.080293 0.040207 -0.077904 2 0.151237 0.006217 0.007700 -0.040881 -0.036689 -0.012187 3 -0.010000 -0.043674 -0.021806 0.109409 0.029634 -0.148268 4 -0.002752 0.011406 -0.046954 0.164059 0.056506 -0.036457 5 -0.116376 -0.250631 0.067583 0.160385 0.007025 0.037397 6 0.012729 -0.003556 0.023009 -0.104480 -0.036102 0.048156 7 0.034496 -0.090147 0.017952 -0.203977 -0.052492 -0.129584 8 -0.112312 0.225954 0.092126 0.095948 -0.001699 -0.079560 9 0.010941 -0.026728 0.005694 -0.059032 -0.000189 0.162849 10 -0.006722 0.049817 0.061708 -0.101681 -0.011537 0.065374 11 -0.029831 -0.196208 -0.052676 -0.049641 -0.040129 -0.049943 12 0.064552 -0.000922 -0.042122 0.143813 0.061009 0.029711 13 -0.057014 -0.008548 0.010538 -0.070925 -0.061702 0.057975 14 0.128875 -0.012713 0.096594 -0.086554 0.166331 0.005152 15 0.014816 0.038049 -0.039960 0.064049 0.016258 -0.024325 16 0.000885 -0.037142 -0.022595 0.114733 0.009303 0.151656 17 -0.029002 0.206399 -0.040657 -0.009819 -0.035862 0.100726 18 0.086806 -0.044106 -0.025674 -0.174082 -0.038103 0.088412 19 -0.119839 -0.083353 0.042220 0.125801 0.020581 0.132959 20 0.458357 0.006335 -0.186070 -0.119166 -0.003790 0.033158 21 -0.433339 0.132143 0.277959 -0.027161 -0.085132 -0.085760 22 0.215321 0.286051 -0.140446 0.019511 0.062102 -0.110465 23 0.304776 0.049500 -0.087980 -0.103704 -0.025109 -0.012281 24 -0.044084 -0.015669 -0.181074 0.021817 0.106629 -0.225476 25 -0.045549 0.034413 -0.020510 0.044662 0.030253 -0.133624 26 -0.351907 -0.078243 -0.500444 -0.477338 0.258955 -0.514534 27 0.059277 0.025433 -0.008832 0.026867 -0.002642 -0.072066 28 0.127836 -0.053994 0.233048 0.007614 -0.143127 -0.377634 29 -0.321725 0.142201 -0.389747 -0.385169 0.205791 0.485401 30 -0.005640 -0.015121 0.029743 -0.146795 -0.033210 0.124399 31 0.058554 0.147574 0.137010 0.075133 0.099727 0.053591 32 -0.116937 -0.503425 -0.375239 -0.076252 -0.150474 0.175171 33 0.074720 0.020402 -0.064704 0.194204 -0.043749 -0.073772 34 -0.080726 0.009910 0.058876 -0.182464 0.154356 -0.094338 35 0.245838 0.036445 -0.127643 0.428854 -0.838381 -0.078325 36 -0.040232 0.084140 -0.055479 -0.135329 -0.080660 0.017257 37 0.004114 -0.050741 -0.009191 0.118246 0.011031 0.159416 38 -0.130116 0.597191 -0.366523 -0.094639 -0.149729 -0.107470 12 13 14 15 16 17 0 -0.018449 0.019963 -0.098658 -0.014150 0.009091 -0.270833 1 -0.040044 -0.005931 0.050047 -0.025532 0.012546 0.209910 2 -0.005963 0.002653 0.104376 0.010450 0.015129 -0.137153 3 -0.099106 0.010330 -0.118424 0.012235 -0.018748 -0.008027 4 -0.028539 0.002219 -0.107015 0.003195 -0.026612 -0.127427 5 -0.034085 0.042121 -0.037924 0.040811 0.016285 0.091416 6 0.015287 -0.005026 0.038242 0.010488 0.004055 0.083649 7 -0.112892 0.014391 0.146303 0.037052 -0.007257 0.019228 8 0.036029 0.023557 0.000367 -0.011669 0.041806 0.091974 9 0.098234 -0.019761 -0.049776 0.012467 -0.026168 0.184720 10 0.018120 0.066295 -0.068717 -0.028918 0.040418 0.055223 11 0.032347 -0.155117 -0.005996 0.048536 -0.114709 0.010682 12 0.029823 0.014092 0.142064 0.015873 0.019414 -0.069949 13 0.038744 -0.034397 -0.078004 -0.008268 -0.017322 0.049224 14 0.028312 0.115115 -0.040195 0.017075 0.034088 0.001663 15 -0.043792 -0.034463 0.044505 -0.040453 -0.000888 0.050408 16 0.103119 -0.009321 0.072055 0.034751 0.005742 -0.205575 17 -0.074809 -0.138917 0.024219 -0.123875 -0.037459 -0.045098 18 0.010535 -0.010264 -0.358624 -0.060669 0.022029 -0.171089 19 0.032491 0.015673 0.287255 -0.061171 0.055670 0.183317 20 -0.013652 -0.060411 -0.389379 -0.028085 0.005911 0.021065 21 0.026898 0.089807 0.427709 -0.012263 0.042585 -0.364096 22 -0.003159 -0.060023 -0.224571 -0.099302 0.031469 0.265424 23 -0.005451 -0.024930 -0.091633 -0.011318 0.014842 -0.063465 24 0.112868 0.056942 0.047993 -0.054705 -0.037253 -0.001816 25 -0.069807 0.026809 -0.311067 -0.026570 -0.041319 -0.231675 26 0.685387 0.288590 0.098740 -0.305157 -0.099527 -0.077337 27 -0.044532 -0.024001 0.297778 0.015978 0.043154 0.238601 28 0.162268 -0.216204 0.082725 -0.023899 0.130641 0.076198 29 -0.568872 0.538449 0.123025 0.124193 -0.272806 -0.007960 30 0.063806 -0.004037 -0.058545 0.029998 -0.024365 0.312635 31 0.140930 -0.017582 -0.011419 0.070403 -0.305224 -0.138237 32 -0.133497 -0.019541 -0.075389 -0.295745 0.791449 -0.119655 33 -0.026019 0.081329 0.139884 -0.010345 0.001569 -0.031970 34 -0.100206 -0.135265 -0.068753 -0.003231 0.047352 0.044156 35 0.128301 0.677805 -0.070838 -0.109157 -0.203253 0.137099 36 0.070966 -0.012644 0.004824 0.134171 0.110082 0.375581 37 0.093574 -0.009669 0.071036 -0.002547 -0.008136 -0.206138 38 0.124270 -0.082222 -0.128891 0.847740 0.297915 -0.050410 18 19 20 21 22 23 0 0.100963 0.018834 0.079096 -0.019828 0.000524 -0.008830 1 0.122286 -0.007818 -0.019863 -0.035923 -0.008194 -0.001981 2 0.024053 -0.048646 -0.193468 -0.004526 -0.007521 0.043694 3 -0.078527 0.038412 -0.125379 -0.045085 -0.027690 -0.038078 4 -0.080711 -0.034236 -0.085196 0.029676 0.003279 0.032265 5 0.041875 -0.002740 0.088506 -0.002189 0.020628 0.003325 6 -0.040840 0.049668 0.000857 0.043329 0.022689 -0.036236 7 -0.104468 -0.016912 0.132828 -0.023427 -0.018749 0.011589 8 -0.081023 0.001892 0.121875 0.003174 -0.018992 -0.012606 9 -0.093094 -0.111029 -0.064499 -0.011937 -0.012939 0.021483 10 -0.015837 -0.143680 -0.022279 -0.036153 -0.001148 -0.028491 11 0.031675 -0.035746 -0.002030 -0.012420 0.000144 -0.006175 12 0.024260 -0.146641 0.150923 0.047840 0.012356 0.025250 13 0.039731 0.078577 -0.084829 0.073670 0.019640 -0.014711 14 0.005539 0.089814 -0.050591 0.009225 0.001581 -0.003039 15 0.034717 0.071286 -0.013339 -0.029842 -0.004406 0.036767 16 -0.054259 0.169559 0.071023 -0.034515 -0.012731 -0.005754 17 -0.035865 0.012752 0.008769 0.002313 -0.001452 -0.002807 18 0.376534 0.070945 0.384222 -0.026199 -0.240717 -0.119904 19 0.570319 -0.072276 -0.269731 -0.044771 -0.438988 -0.035183 20 0.099052 0.061057 0.374548 -0.006790 -0.050337 -0.076384 21 0.166270 -0.099810 -0.513734 -0.118831 0.043002 0.099206 22 0.249807 0.042532 0.265741 -0.198833 0.103201 0.036061 23 0.044017 -0.001269 0.069251 -0.028877 0.016611 0.014892 24 -0.140602 0.195955 -0.188249 -0.121981 -0.248772 -0.281255 25 -0.011551 -0.276085 -0.006623 0.161293 0.356741 0.429477 26 -0.016973 -0.025129 0.052873 0.043300 0.044253 0.052607 27 0.012586 0.380779 -0.127995 0.204814 0.522469 -0.464487 28 -0.152738 -0.038297 0.157865 -0.020623 -0.047172 0.024429 29 0.006556 0.008048 0.089010 -0.023232 0.003065 -0.003698 30 -0.228395 0.084546 -0.029264 0.102195 -0.209230 0.225499 31 0.274937 -0.482819 -0.017767 -0.242896 0.327492 -0.375159 32 -0.079832 -0.207844 -0.122888 -0.066768 0.127370 -0.133427 33 0.144294 -0.160788 0.150359 0.422584 -0.044542 0.032279 34 0.241186 0.095731 -0.093804 0.704109 -0.078648 0.003402 35 0.039491 0.077432 -0.050498 0.102619 -0.008910 -0.023993 36 0.295135 0.475315 -0.004927 -0.277619 0.290576 0.504419 37 -0.060721 0.189170 0.063406 -0.040461 -0.009294 0.001385 38 0.071473 -0.118738 -0.091292 0.032442 -0.065187 -0.096816 24 25 26 27 28 29 0 0.003334 0.114857 -0.044169 0.056859 -0.077223 -0.042995 1 0.002242 0.198660 -0.072500 -0.019026 0.049434 -0.063905 2 -0.005418 0.029231 -0.012208 0.008335 -0.023603 -0.011473 3 -0.013585 -0.009772 -0.019819 -0.056163 0.010315 -0.042124 4 -0.020169 -0.051326 0.110013 0.121923 -0.013187 0.115458 5 0.048687 0.001612 -0.002850 0.004473 -0.007530 0.016315 6 0.004538 -0.022399 0.108440 -0.137393 0.014290 0.109341 7 -0.012034 -0.034045 0.033853 -0.012750 -0.001767 0.024060 8 -0.050214 -0.014369 0.025323 -0.016185 -0.005099 0.003268 9 0.010285 0.036440 0.012561 0.016262 -0.007233 -0.079789 10 0.007385 -0.059840 -0.034199 0.104549 0.003853 -0.160219 11 0.004797 -0.025878 -0.014951 0.040375 0.002310 -0.058183 12 -0.008412 0.013195 -0.057834 0.062915 -0.002445 0.192704 13 -0.008992 0.027795 -0.091426 -0.043897 -0.008776 0.319251 14 -0.001321 0.005485 -0.013085 -0.030079 0.002024 0.046220 15 -0.004067 -0.070009 -0.033662 -0.086268 -0.003601 -0.108813 16 0.017673 0.008112 -0.006734 -0.063507 0.010842 -0.161696 17 -0.001313 0.016741 0.008601 0.015795 0.002477 0.012285 18 -0.203738 -0.318591 0.037074 0.089491 0.290516 0.047668 19 -0.359070 -0.521631 0.071169 -0.099977 -0.265634 0.017533 20 -0.047514 -0.081004 0.004855 0.081573 0.598703 0.052281 21 0.390075 -0.266726 -0.001134 0.072487 0.568778 0.156122 22 0.680769 -0.447583 0.017377 -0.069061 -0.302658 0.164256 23 0.101512 -0.066370 0.003392 -0.022710 -0.233963 0.006943 24 0.100799 0.123670 0.203612 0.285081 -0.032479 0.179782 25 -0.228784 -0.285848 -0.246088 -0.438475 0.053075 -0.289708 26 -0.031633 -0.042273 -0.035937 -0.066926 0.001281 -0.047470 27 -0.161447 -0.358218 -0.296841 0.483054 -0.048858 -0.295074 28 -0.028154 -0.032988 0.058445 -0.038053 0.005723 0.018963 29 -0.000368 -0.003482 0.010685 -0.010166 -0.009324 0.009827 30 0.066654 -0.070744 -0.261378 0.267303 -0.003944 -0.165271 31 -0.096857 0.110237 0.438124 -0.299774 0.000664 -0.051886 32 -0.025614 0.067476 0.161437 -0.123296 -0.003033 0.013598 33 0.107326 0.056009 0.223522 0.092212 0.010411 -0.325649 34 0.185695 0.101978 0.381186 -0.031042 0.016235 -0.555191 35 0.029722 0.014835 0.059443 -0.035869 -0.000040 -0.085588 36 -0.205446 0.092116 0.506025 0.423700 0.000768 0.064915 37 0.011970 0.011107 0.006564 -0.063765 0.011216 -0.173211 38 0.030858 -0.041960 -0.094599 -0.093250 -0.003061 -0.050060 30 31 32 33 34 35 0 -0.030589 0.068554 -0.012213 -0.060882 -0.001982 0.000114 1 -0.028699 -0.043098 0.018171 0.029493 0.000826 -0.000247 2 -0.005074 0.012557 -0.074919 0.045653 0.001802 -0.000405 3 0.242021 -0.201510 -0.000298 0.004496 -0.020873 -0.008691 4 -0.167662 0.128824 0.005705 0.002390 -0.014666 -0.006459 5 -0.043964 0.036257 0.000689 -0.001397 0.005459 0.001983 6 -0.202773 -0.308464 -0.005609 0.000521 0.000679 -0.002766 7 0.091969 0.147723 -0.002220 -0.003507 0.005476 -0.017358 8 0.027498 0.046315 -0.000273 -0.001728 0.002716 -0.007702 9 0.170676 0.276177 0.001654 -0.000079 -0.023409 0.067041 10 -0.156539 -0.275676 -0.001794 -0.001105 -0.012901 0.033301 11 -0.071163 -0.114483 -0.000673 -0.000036 -0.005048 0.012197 12 0.057462 -0.120205 -0.001547 -0.000257 0.010099 -0.006715 13 0.050296 0.075075 0.001189 0.000170 -0.006320 0.002095 14 0.003508 0.034716 0.001083 0.000120 -0.002300 0.001150 15 -0.321003 0.286924 0.001403 0.000734 -0.000366 -0.001184 16 0.076773 -0.057387 -0.000580 0.000342 0.072333 0.027772 17 0.076726 -0.062292 -0.000232 0.000206 0.003039 0.001688 18 0.171242 0.175950 -0.021765 0.727037 0.017405 0.000847 19 0.347269 -0.072623 0.017656 -0.348770 -0.007631 0.001588 20 0.021759 0.167310 -0.025306 -0.578482 -0.014046 0.000884 21 0.184050 0.162463 0.216253 -0.015116 -0.002477 -0.000308 22 0.350001 -0.023693 -0.267383 0.003152 0.000985 -0.002779 23 0.052394 -0.051589 0.934796 0.039775 -0.006284 0.002842 24 -0.004458 -0.037347 0.002115 -0.054923 0.273274 0.114786 25 0.273261 -0.184988 0.004631 -0.031932 0.177363 0.073820 26 -0.009518 -0.009914 -0.009179 0.010974 -0.070222 -0.030590 27 0.184437 0.205048 -0.001689 -0.000886 -0.003953 0.009177 28 0.088814 0.163542 0.000532 0.046514 -0.075982 0.230992 29 0.060141 0.059553 -0.007642 0.016221 -0.033446 0.105073 30 -0.004710 -0.094983 0.006315 0.002534 0.283401 -0.781300 31 0.172092 0.367238 0.003157 0.002255 0.146912 -0.400588 32 0.110472 0.199184 -0.002078 0.000986 0.055308 -0.151665 33 0.179048 -0.102871 -0.004214 0.002923 -0.148597 0.083261 34 0.251871 0.114462 0.002910 -0.001672 0.084138 -0.044162 35 0.028077 0.090050 -0.001451 -0.000001 0.035969 -0.019485 36 0.293762 -0.325848 0.000908 -0.000649 0.008143 0.003985 37 0.111756 -0.071537 -0.005426 -0.000611 -0.858996 -0.324827 38 -0.114758 0.104619 -0.003513 0.000338 -0.034824 -0.013238 36 37 38 0 -0.003707 0.005128 -0.001502 1 0.003259 -0.001394 0.000706 2 0.002204 -0.001322 0.000425 3 -0.066899 0.005464 -0.007918 4 -0.039370 0.004121 -0.003305 5 0.017135 -0.001484 0.002207 6 0.000729 0.000620 -0.001468 7 -0.007476 -0.074996 0.012548 8 -0.003300 -0.033839 0.005856 9 -0.004793 -0.021479 0.016041 10 -0.002860 -0.006847 0.009963 11 -0.001014 -0.002441 0.003792 12 -0.007437 0.015769 0.070952 13 0.007248 -0.006607 -0.039662 14 0.002435 -0.003340 -0.017107 15 0.002746 -0.001116 -0.001904 16 -0.031810 -0.000783 -0.017106 17 -0.001832 0.000164 -0.000216 18 0.039387 -0.040425 0.013790 19 -0.022939 0.017217 -0.006651 20 -0.029545 0.026537 -0.009034 21 -0.003114 0.000270 -0.000761 22 -0.000955 -0.002532 0.000792 23 0.000051 -0.002576 -0.000383 24 0.757707 -0.065236 0.078724 25 0.483417 -0.044445 0.047859 26 -0.192418 0.015766 -0.019879 27 0.000671 0.029300 -0.002517 28 0.084817 0.860069 -0.138213 29 0.038550 0.385153 -0.061693 30 0.050314 0.201029 -0.163913 31 0.025603 0.099146 -0.086450 32 0.009114 0.038168 -0.033461 33 0.108055 -0.177785 -0.810881 34 -0.064333 0.096715 0.455118 35 -0.025725 0.040003 0.179161 36 -0.007384 0.000585 0.001399 37 0.340509 0.004610 0.166708 38 0.013761 0.000535 0.005384 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 146.70 1.482061 ( 0.855115 -0.522685 -0.691114) 7: 426.44 2.005437 ( -0.677362 -0.955299 0.796256) 8: 461.38 71.831408 ( 1.217586 0.431261 -8.376330) 9: 529.54 13.586510 ( 0.475668 -0.327686 -3.640449) 10: 536.38 18.598032 ( 1.313293 0.298440 -4.096856) 11: 583.67 0.544336 ( 0.004485 0.479595 -0.560628) 12: 643.24 3.011960 ( 0.332176 0.202863 1.691291) 13: 668.56 13.854202 ( -0.325084 -0.694033 3.642368) 14: 856.59 3.028142 ( -1.010950 1.415827 0.039429) 15: 881.85 1.015749 ( -0.537688 -0.832536 -0.183096) 16: 898.54 1.475594 ( 1.126365 0.434153 0.135670) 17: 928.73 9.174352 ( 1.104684 0.297486 -2.804555) 18: 962.80 17.483854 ( 2.159002 3.538219 0.550972) 19: 1008.68 31.089736 ( 4.478120 -2.536051 -2.145838) 20: 1051.83 4.081498 ( 0.533430 -0.193835 -1.938911) 21: 1094.40 7.632209 ( -1.308237 -2.412391 -0.317954) 22: 1113.08 1.318378 ( 0.103308 1.127593 0.190368) 23: 1158.31 7.543789 ( 2.673771 -0.587734 -0.222052) 24: 1193.59 4.447509 ( 1.092051 1.803560 0.045899) 25: 1297.71 24.032721 ( -2.485288 -4.195097 -0.507179) 26: 1317.35 8.481608 ( 1.733888 2.323829 0.273967) 27: 1409.48 2.114460 ( -0.346503 -0.194146 1.398822) 28: 1433.85 23.207402 ( -3.739726 2.784724 -1.211264) 29: 1477.60 42.695041 ( -3.360986 -5.571582 -0.596898) 30: 1553.04 162.741796 ( -8.128111 -9.787068 -0.942811) 31: 1636.25 76.384505 ( 6.617617 -5.442260 -1.724369) 32: 2662.26 509.768443 (-12.904760 11.056857 -14.865447) 33: 2980.25 112.292825 ( -8.614970 4.871502 3.787294) 34: 3084.61 39.995549 ( -3.842113 4.986976 0.603146) 35: 3088.93 61.411244 ( 6.021813 4.938935 0.869448) 36: 3123.45 103.291136 ( -7.224993 -7.087977 0.922601) 37: 3138.81 90.690145 ( -0.054892 -8.710414 -3.849132) 38: 3165.50 56.029246 ( 6.686498 -3.069702 -1.377288) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 33 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 79.12 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (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 ... -232.13928753 Eh Zero point energy ... 0.10596529 Eh 66.49 kcal/mol Thermal vibrational correction ... 0.00248859 Eh 1.56 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 -232.02800110 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00532114 Eh 3.34 kcal/mol Non-thermal (ZPE) correction 0.10596529 Eh 66.49 kcal/mol ----------------------------------------------------------------------- Total correction 0.11128642 Eh 69.83 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -232.02800110 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -232.02705689 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00375306 Eh 2.36 kcal/mol Rotational entropy ... 0.01123166 Eh 7.05 kcal/mol Translational entropy ... 0.01853958 Eh 11.63 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03352430 Eh 21.04 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 = 98152.3765440 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= 98152.3765 T*S(rot)= 7.70 kcal/mol T*S(tot)= 21.69 kcal/mol sn= 2 qrot/sn= 49076.1883 T*S(rot)= 7.29 kcal/mol T*S(tot)= 21.28 kcal/mol sn= 3 qrot/sn= 32717.4588 T*S(rot)= 7.05 kcal/mol T*S(tot)= 21.04 kcal/mol sn= 4 qrot/sn= 24538.0941 T*S(rot)= 6.88 kcal/mol T*S(tot)= 20.87 kcal/mol sn= 5 qrot/sn= 19630.4753 T*S(rot)= 6.75 kcal/mol T*S(tot)= 20.73 kcal/mol sn= 6 qrot/sn= 16358.7294 T*S(rot)= 6.64 kcal/mol T*S(tot)= 20.63 kcal/mol sn= 7 qrot/sn= 14021.7681 T*S(rot)= 6.55 kcal/mol T*S(tot)= 20.53 kcal/mol sn= 8 qrot/sn= 12269.0471 T*S(rot)= 6.47 kcal/mol T*S(tot)= 20.46 kcal/mol sn= 9 qrot/sn= 10905.8196 T*S(rot)= 6.40 kcal/mol T*S(tot)= 20.39 kcal/mol sn=10 qrot/sn= 9815.2377 T*S(rot)= 6.33 kcal/mol T*S(tot)= 20.32 kcal/mol sn=11 qrot/sn= 8922.9433 T*S(rot)= 6.28 kcal/mol T*S(tot)= 20.27 kcal/mol sn=12 qrot/sn= 8179.3647 T*S(rot)= 6.23 kcal/mol T*S(tot)= 20.22 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -232.02705689 Eh Total entropy correction ... -0.03352430 Eh -21.04 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -232.06058119 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.07870633 Eh 49.39 kcal/mol Total Time for Numerical Frequencies : 230.146 sec Time for Reference State(s) : 8.385 sec Time for Displacements : 219.710 sec Timings for individual modules: Sum of individual times ... 46.484 sec (= 0.775 min) GTO integral calculation ... 11.030 sec (= 0.184 min) 23.7 % SCF iterations ... 23.366 sec (= 0.389 min) 50.3 % SCF Gradient evaluation ... 12.088 sec (= 0.201 min) 26.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 37 seconds 424 msec