***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = CHD.inp | 1> #CHD Reference Calculation | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %SCF | 5> SOSCFStart 0.000333 | 6> end | 7> | 8> * xyz 0 1 | 9> H 0.00330 0.05470 -1.69323 | 10> H -0.07494 -0.81573 -0.17992 | 11> C 0.01825 0.18664 -0.60144 | 12> C 1.32942 0.79691 -0.21469 | 13> C -1.15489 1.03049 -0.21186 | 14> C 1.45756 2.18476 -0.21342 | 15> C -1.02662 2.41825 -0.22571 | 16> C 0.28564 3.02504 -0.61406 | 17> H 0.37318 3.98072 -0.14087 | 18> H 0.29858 3.10606 -1.68091 | 19> H -1.82583 3.01965 0.02844 | 20> H -2.04695 0.59059 0.06336 | 21> H 2.12784 0.19790 0.04752 | 22> H 2.34885 2.62720 0.06019 | 23> * | 24> | 25> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done The first mode is .... 34 The number of degrees of freedom .... 36 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 2,H 1) 1.0914 0.358280 2. B(C 2,H 0) 1.0998 0.347322 3. B(C 3,C 2) 1.4971 0.421638 4. B(C 4,C 2) 1.4967 0.422187 5. B(C 5,C 3) 1.3938 0.616240 6. B(C 6,C 4) 1.3937 0.616261 7. B(C 7,C 5) 1.4967 0.422256 8. B(C 7,C 6) 1.4970 0.421709 9. B(H 8,C 7) 1.0700 0.387556 10. B(H 9,C 7) 1.0700 0.387553 11. B(H 10,C 6) 1.0320 0.445624 12. B(H 11,C 4) 1.0320 0.445610 13. B(H 12,C 3) 1.0320 0.445600 14. B(H 13,C 5) 1.0320 0.445622 15. A(H 0,C 2,C 3) 108.4972 0.328884 16. A(H 0,C 2,C 4) 108.3832 0.328955 17. A(C 3,C 2,C 4) 112.9181 0.378887 18. A(H 1,C 2,C 4) 110.5096 0.330648 19. A(H 0,C 2,H 1) 105.7870 0.288966 20. A(H 1,C 2,C 3) 110.4511 0.330577 21. A(C 2,C 3,H 12) 120.4390 0.342802 22. A(C 2,C 3,C 5) 119.1225 0.404794 23. A(C 5,C 3,H 12) 120.4384 0.365565 24. A(C 6,C 4,H 11) 120.4397 0.365569 25. A(C 2,C 4,H 11) 120.4388 0.342878 26. A(C 2,C 4,C 6) 119.1215 0.404889 27. A(C 7,C 5,H 13) 120.4334 0.342889 28. A(C 3,C 5,H 13) 120.4345 0.365568 29. A(C 3,C 5,C 7) 119.1322 0.404898 30. A(C 4,C 6,C 7) 119.1336 0.404808 31. A(C 7,C 6,H 10) 120.4333 0.342814 32. A(C 4,C 6,H 10) 120.4332 0.365571 33. A(C 6,C 7,H 9) 107.4544 0.334919 34. A(C 5,C 7,H 9) 107.4543 0.334991 35. A(C 6,C 7,H 8) 108.6038 0.334919 36. A(C 5,C 7,H 8) 108.6031 0.334992 37. A(C 5,C 7,C 6) 112.9157 0.378909 38. A(H 8,C 7,H 9) 111.8583 0.297666 39. D(C 5,C 3,C 2,H 1) -156.7417 0.013143 40. D(H 12,C 3,C 2,H 1) 23.2577 0.013143 41. D(C 5,C 3,C 2,C 4) -32.4336 0.013143 42. D(H 12,C 3,C 2,H 0) -92.2693 0.013143 43. D(H 12,C 3,C 2,C 4) 147.5658 0.013143 44. D(C 5,C 3,C 2,H 0) 87.7314 0.013143 45. D(H 11,C 4,C 2,C 3) -146.8218 0.013176 46. D(C 6,C 4,C 2,H 0) -87.0514 0.013176 47. D(H 11,C 4,C 2,H 0) 92.9479 0.013176 48. D(H 11,C 4,C 2,H 1) -22.5457 0.013176 49. D(C 6,C 4,C 2,H 1) 157.4550 0.013176 50. D(C 6,C 4,C 2,C 3) 33.1789 0.013176 51. D(C 7,C 5,C 3,H 12) 179.2949 0.026259 52. D(C 7,C 5,C 3,C 2) -0.7058 0.026259 53. D(H 13,C 5,C 3,C 2) 179.2944 0.026259 54. D(H 13,C 5,C 3,H 12) -0.7050 0.026259 55. D(H 10,C 6,C 4,H 11) -0.7214 0.026260 56. D(H 10,C 6,C 4,C 2) 179.2779 0.026260 57. D(C 7,C 6,C 4,H 11) 179.2780 0.026260 58. D(C 7,C 6,C 4,C 2) -0.7227 0.026260 59. D(H 8,C 7,C 6,H 10) 27.0710 0.013147 60. D(H 8,C 7,C 6,C 4) -152.9284 0.013147 61. D(C 5,C 7,C 6,H 10) 147.5843 0.013147 62. D(C 5,C 7,C 6,C 4) -32.4151 0.013147 63. D(H 9,C 7,C 5,H 13) 94.8475 0.013180 64. D(H 9,C 7,C 5,C 3) -85.1523 0.013180 65. D(H 8,C 7,C 5,H 13) -26.3261 0.013180 66. D(H 8,C 7,C 5,C 3) 153.6741 0.013180 67. D(C 6,C 7,C 5,H 13) -146.8398 0.013180 68. D(H 9,C 7,C 6,C 4) 85.8975 0.013147 69. D(C 6,C 7,C 5,C 3) 33.1604 0.013180 70. D(H 9,C 7,C 6,H 10) -94.1031 0.013147 ----------------------------------------------------------------- Number of atoms .... 14 Number of degrees of freedom .... 70 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H 0.003300 0.054700 -1.693230 H -0.074940 -0.815730 -0.179920 C 0.018250 0.186640 -0.601440 C 1.329420 0.796910 -0.214690 C -1.154890 1.030490 -0.211860 C 1.457560 2.184760 -0.213420 C -1.026620 2.418250 -0.225710 C 0.285640 3.025040 -0.614060 H 0.373180 3.980720 -0.140870 H 0.298580 3.106060 -1.680910 H -1.825830 3.019650 0.028440 H -2.046950 0.590590 0.063360 H 2.127840 0.197900 0.047520 H 2.348850 2.627200 0.060190 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 0.006236 0.103368 -3.199741 1 H 1.0000 0 1.008 -0.141616 -1.541506 -0.340000 2 C 6.0000 0 12.011 0.034488 0.352698 -1.136557 3 C 6.0000 0 12.011 2.512240 1.505942 -0.405705 4 C 6.0000 0 12.011 -2.182426 1.947344 -0.400357 5 C 6.0000 0 12.011 2.754389 4.128598 -0.403305 6 C 6.0000 0 12.011 -1.940031 4.569830 -0.426530 7 C 6.0000 0 12.011 0.539781 5.716497 -1.160405 8 H 1.0000 0 1.008 0.705208 7.522471 -0.266206 9 H 1.0000 0 1.008 0.564234 5.869603 -3.176460 10 H 1.0000 0 1.008 -3.450319 5.706312 0.053744 11 H 1.0000 0 1.008 -3.868175 1.116053 0.119733 12 H 1.0000 0 1.008 4.021035 0.373977 0.089800 13 H 1.0000 0 1.008 4.438683 4.964688 0.113743 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.747534560059 0.00000000 0.00000000 C 2 1 0 1.091379449779 37.27376862 0.00000000 C 3 2 1 1.497054375866 110.45109583 242.78664714 C 3 2 1 1.496700657613 110.50960848 117.10825113 C 4 3 2 1.393753599098 119.12252995 203.25830351 C 5 3 2 1.393744177746 119.12146104 157.45498708 C 6 4 3 1.496656064164 119.13216488 359.29420960 H 8 6 4 1.069998266400 108.60311244 153.67411727 H 8 6 4 1.070000283411 107.45426144 274.84770618 H 7 5 3 1.031993607829 120.43317093 179.27792583 H 5 3 2 1.032002471896 120.43883147 337.45431349 H 4 3 2 1.032008508008 120.43904062 23.25765522 H 6 4 3 1.031994888456 120.43445024 179.29437759 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.302361728074 0.00000000 0.00000000 C 2 1 0 2.062408268272 37.27376862 0.00000000 C 3 2 1 2.829022777975 110.45109583 242.78664714 C 3 2 1 2.828354347349 110.50960848 117.10825113 C 4 3 2 2.633812600463 119.12252995 203.25830351 C 5 3 2 2.633794796687 119.12146104 157.45498708 C 6 4 3 2.828270077943 119.13216488 359.29420960 H 8 6 4 2.022003687267 108.60311244 153.67411727 H 8 6 4 2.022007498865 107.45426144 274.84770618 H 7 5 3 1.950185290754 120.43317093 179.27792583 H 5 3 2 1.950202041414 120.43883147 337.45431349 H 4 3 2 1.950213448011 120.43904062 23.25765522 H 6 4 3 1.950187710789 120.43445024 179.29437759 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10H basis set group => 1 Atom 11H basis set group => 1 Atom 12H basis set group => 1 Atom 13H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10H basis set group => 1 Atom 11H basis set group => 1 Atom 12H basis set group => 1 Atom 13H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 168 # of primitive gaussian functions ... 340 # of contracted shells ... 98 # of contracted basis functions ... 234 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 208 # of primitive gaussian functions ... 548 # of contracted shells ... 130 # of contracted aux-basis functions ... 382 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 4703 of 4851 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.005 sec) Shell pair data done in ( 0.007 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.703 sec ( 0.012 min) One electron matrix time ... 0.032 sec ( 0.001 min) = 4.5% Schwartz matrix evaluation time ... 0.186 sec ( 0.003 min) = 26.5% Two index repulsion integral time ... 0.005 sec ( 0.000 min) = 0.7% Cholesky decomposition of V ... 0.450 sec ( 0.007 min) = 63.9% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 382 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... CHD Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 44 Basis Dimension Dim .... 234 Nuclear Repulsion ENuc .... 219.1563167662 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.526e-05 Time for diagonalization ... 0.494 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.500 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15153 ( 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 ... 15153 Total number of batches ... 241 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 66.47 (67.83%) Average number of basis functions per batch ... 165.66 (70.79%) Average number of large shells per batch ... 53.03 (79.78%) Average number of large basis fcns per batch ... 129.66 (78.27%) Maximum spatial batch extension ... 19.27, 18.49, 16.53 au Average spatial batch extension ... 0.77, 0.70, 0.69 au Time for grid setup = 0.057 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 = 43.991412457 EX = -28.937405901 EC = -1.430106578 EX+EC = -30.367512479 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 ( 0.3 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5640 ( 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 ... 5640 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 403 Average number of shells per batch ... 70.85 (72.29%) Average number of basis functions per batch ... 179.62 (76.76%) Average number of large shells per batch ... 57.00 (80.46%) Average number of large basis fcns per batch ... 141.15 (78.59%) Maximum spatial batch extension ... 16.21, 14.46, 12.89 au Average spatial batch extension ... 0.72, 0.79, 0.69 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7203 ( 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 ... 7203 Total number of batches ... 119 Average number of points per batch ... 60 Average number of grid points per atom ... 514 Average number of shells per batch ... 68.88 (70.28%) Average number of basis functions per batch ... 173.62 (74.20%) Average number of large shells per batch ... 56.38 (81.85%) Average number of large basis fcns per batch ... 139.00 (80.06%) Maximum spatial batch extension ... 18.42, 15.80, 14.18 au Average spatial batch extension ... 0.78, 0.84, 0.73 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13189 ( 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 ... 13189 Total number of batches ... 215 Average number of points per batch ... 61 Average number of grid points per atom ... 942 Average number of shells per batch ... 67.04 (68.40%) Average number of basis functions per batch ... 166.75 (71.26%) Average number of large shells per batch ... 53.25 (79.44%) Average number of large basis fcns per batch ... 129.54 (77.68%) Maximum spatial batch extension ... 24.23, 14.98, 16.02 au Average spatial batch extension ... 0.75, 0.61, 0.68 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.229 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 431 GEPOL Volume ... 779.5687 GEPOL Surface-area ... 453.6077 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.8697887625 0.000000000000 0.00419541 0.00017622 0.0892551 0.074884883 1 -232.8957422311 -0.025953468649 0.00678646 0.00016050 0.0803877 0.063957086 2 -232.9105744865 -0.014832255326 0.00859070 0.00023635 0.0636304 0.051116121 3 -232.9281515288 -0.017577042364 0.01236556 0.00034382 0.0376108 0.030804131 4 -232.9390854488 -0.010933919934 0.00196529 0.00004207 0.0014506 0.001307651 5 -232.9391202754 -0.000034826625 0.00377090 0.00007779 0.0009715 0.000795063 *** 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 6 -232.93914126 -0.0000209846 0.000288 0.000288 0.000543 0.000012 *** Restarting incremental Fock matrix formation *** 7 -232.93914572 -0.0000044571 0.000060 0.000123 0.000167 0.000004 8 -232.93914565 0.0000000692 0.000076 0.000105 0.000048 0.000001 9 -232.93914588 -0.0000002311 0.000030 0.000103 0.000031 0.000001 10 -232.93914585 0.0000000252 0.000051 0.000069 0.000022 0.000000 11 -232.93914589 -0.0000000379 0.000003 0.000007 0.000005 0.000000 12 -232.93914590 -0.0000000055 0.000004 0.000008 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59057 ( 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 0.3 sec Total number of grid points ... 59057 Total number of batches ... 928 Average number of points per batch ... 63 Average number of grid points per atom ... 4218 Average number of shells per batch ... 60.84 (62.08%) Average number of basis functions per batch ... 150.26 (64.21%) Average number of large shells per batch ... 47.38 (77.89%) Average number of large basis fcns per batch ... 113.61 (75.61%) Maximum spatial batch extension ... 13.71, 15.36, 14.69 au Average spatial batch extension ... 0.40, 0.41, 0.42 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... -0.000730491 Integrated number of electrons ... 43.999965542 Previous integrated no of electrons ... 43.993498135 Old exchange energy = -3.944201620 Eh New exchange energy = -3.944202685 Eh Exchange energy change after final integration = -0.000001065 Eh Total energy after final integration = -232.939877446 Eh Final COS-X integration done in = 1.702 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.93987745 Eh -6338.61631 eV Components: Nuclear Repulsion : 219.15631677 Eh 5963.54656 eV Electronic Energy : -452.09619421 Eh -12302.16287 eV One Electron Energy: -747.19041866 Eh -20332.08496 eV Two Electron Energy: 295.09422445 Eh 8029.92208 eV CPCM Dielectric : -0.00475438 Eh -0.12937 eV Virial components: Potential Energy : -464.85352776 Eh -12649.30757 eV Kinetic Energy : 231.91365032 Eh 6310.69125 eV Virial Ratio : 2.00442504 DFT components: N(Alpha) : 21.999982771021 electrons N(Beta) : 21.999982771021 electrons N(Total) : 43.999965542041 electrons E(X) : -29.417291776554 Eh E(C) : -1.698703396921 Eh E(XC) : -31.115995173475 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.02808064 Charge-correction : -0.00006657 Eh -0.00181 eV Free-energy (cav+disp) : 0.00347433 Eh 0.09454 eV Corrected G(solv) : -232.93646969 Eh -6338.52358 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.3027e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.5432e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.1952e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.4006e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 -10.032207 -272.9902 1 1.0000 -10.029205 -272.9086 2 1.0000 -10.029146 -272.9069 3 1.0000 -10.028634 -272.8930 4 1.0000 -10.028580 -272.8915 5 1.0000 -10.026751 -272.8418 6 1.0000 -0.805258 -21.9122 7 1.0000 -0.717639 -19.5279 8 1.0000 -0.705558 -19.1992 9 1.0000 -0.597355 -16.2549 10 1.0000 -0.561638 -15.2830 11 1.0000 -0.487286 -13.2597 12 1.0000 -0.472113 -12.8468 13 1.0000 -0.423949 -11.5363 14 1.0000 -0.402916 -10.9639 15 1.0000 -0.397142 -10.8068 16 1.0000 -0.384762 -10.4699 17 1.0000 -0.361752 -9.8438 18 1.0000 -0.315378 -8.5819 19 1.0000 -0.311279 -8.4703 20 1.0000 -0.233150 -6.3443 21 1.0000 -0.220156 -5.9907 22 0.0000 -0.010983 -0.2989 23 0.0000 -0.009374 -0.2551 24 0.0000 0.037145 1.0108 25 0.0000 0.067629 1.8403 26 0.0000 0.068210 1.8561 27 0.0000 0.084856 2.3090 28 0.0000 0.105645 2.8748 29 0.0000 0.106675 2.9028 30 0.0000 0.114335 3.1112 31 0.0000 0.140720 3.8292 32 0.0000 0.144225 3.9246 33 0.0000 0.188192 5.1210 34 0.0000 0.190018 5.1707 35 0.0000 0.207377 5.6430 36 0.0000 0.211256 5.7486 37 0.0000 0.213426 5.8076 38 0.0000 0.228848 6.2273 39 0.0000 0.249313 6.7841 40 0.0000 0.256201 6.9716 41 0.0000 0.265383 7.2214 42 0.0000 0.270296 7.3551 43 0.0000 0.304187 8.2774 44 0.0000 0.307261 8.3610 45 0.0000 0.334169 9.0932 46 0.0000 0.350211 9.5297 47 0.0000 0.352730 9.5983 48 0.0000 0.358542 9.7564 49 0.0000 0.366975 9.9859 50 0.0000 0.390091 10.6149 51 0.0000 0.398082 10.8324 52 0.0000 0.401388 10.9223 53 0.0000 0.412909 11.2358 54 0.0000 0.423343 11.5198 55 0.0000 0.441373 12.0104 56 0.0000 0.446181 12.1412 57 0.0000 0.451751 12.2928 58 0.0000 0.452644 12.3171 59 0.0000 0.470125 12.7927 60 0.0000 0.476813 12.9747 61 0.0000 0.485831 13.2201 62 0.0000 0.500104 13.6085 63 0.0000 0.504909 13.7393 64 0.0000 0.568297 15.4642 65 0.0000 0.586506 15.9596 66 0.0000 0.592214 16.1150 67 0.0000 0.614059 16.7094 68 0.0000 0.676902 18.4194 69 0.0000 0.682479 18.5712 70 0.0000 0.700014 19.0483 71 0.0000 0.765387 20.8272 72 0.0000 0.788129 21.4461 73 0.0000 0.802677 21.8419 74 0.0000 0.864850 23.5338 75 0.0000 0.872226 23.7345 76 0.0000 0.883872 24.0514 77 0.0000 0.884738 24.0749 78 0.0000 0.919908 25.0320 79 0.0000 0.962378 26.1876 80 0.0000 0.963512 26.2185 81 0.0000 0.981512 26.7083 82 0.0000 1.016233 27.6531 83 0.0000 1.023170 27.8419 84 0.0000 1.052347 28.6358 85 0.0000 1.061490 28.8846 86 0.0000 1.091451 29.6999 87 0.0000 1.104070 30.0433 88 0.0000 1.114968 30.3398 89 0.0000 1.135307 30.8933 90 0.0000 1.167698 31.7747 91 0.0000 1.177737 32.0479 92 0.0000 1.195938 32.5431 93 0.0000 1.261989 34.3405 94 0.0000 1.292352 35.1667 95 0.0000 1.301882 35.4260 96 0.0000 1.325083 36.0573 97 0.0000 1.356376 36.9089 98 0.0000 1.358664 36.9711 99 0.0000 1.406402 38.2701 100 0.0000 1.434792 39.0427 101 0.0000 1.444600 39.3096 102 0.0000 1.456992 39.6468 103 0.0000 1.498175 40.7674 104 0.0000 1.516180 41.2573 105 0.0000 1.561622 42.4939 106 0.0000 1.589219 43.2448 107 0.0000 1.599048 43.5123 108 0.0000 1.611876 43.8614 109 0.0000 1.613838 43.9148 110 0.0000 1.627599 44.2892 111 0.0000 1.657647 45.1069 112 0.0000 1.675328 45.5880 113 0.0000 1.715804 46.6894 114 0.0000 1.801089 49.0101 115 0.0000 1.804014 49.0897 116 0.0000 1.830275 49.8043 117 0.0000 1.836560 49.9754 118 0.0000 1.852311 50.4039 119 0.0000 1.870503 50.8990 120 0.0000 1.943575 52.8874 121 0.0000 1.976571 53.7852 122 0.0000 1.988161 54.1006 123 0.0000 2.043817 55.6151 124 0.0000 2.060212 56.0612 125 0.0000 2.072384 56.3924 126 0.0000 2.102167 57.2029 127 0.0000 2.108275 57.3691 128 0.0000 2.160283 58.7843 129 0.0000 2.177719 59.2587 130 0.0000 2.217821 60.3500 131 0.0000 2.221869 60.4601 132 0.0000 2.261973 61.5514 133 0.0000 2.294238 62.4294 134 0.0000 2.314130 62.9707 135 0.0000 2.425326 65.9965 136 0.0000 2.476603 67.3918 137 0.0000 2.485723 67.6400 138 0.0000 2.488279 67.7095 139 0.0000 2.503099 68.1128 140 0.0000 2.505199 68.1699 141 0.0000 2.516387 68.4744 142 0.0000 2.562787 69.7370 143 0.0000 2.571713 69.9799 144 0.0000 2.600885 70.7737 145 0.0000 2.610720 71.0413 146 0.0000 2.631227 71.5993 147 0.0000 2.634388 71.6853 148 0.0000 2.642581 71.9083 149 0.0000 2.693659 73.2982 150 0.0000 2.720727 74.0347 151 0.0000 2.737456 74.4900 152 0.0000 2.774170 75.4890 153 0.0000 2.805440 76.3399 154 0.0000 2.819786 76.7303 155 0.0000 2.840959 77.3064 156 0.0000 2.843230 77.3682 157 0.0000 2.854677 77.6797 158 0.0000 2.862342 77.8883 159 0.0000 2.917424 79.3871 160 0.0000 2.931901 79.7811 161 0.0000 2.962987 80.6270 162 0.0000 2.985539 81.2406 163 0.0000 3.017944 82.1224 164 0.0000 3.035632 82.6038 165 0.0000 3.053928 83.1016 166 0.0000 3.068355 83.4942 167 0.0000 3.069275 83.5192 168 0.0000 3.083887 83.9168 169 0.0000 3.098531 84.3153 170 0.0000 3.117103 84.8207 171 0.0000 3.164266 86.1040 172 0.0000 3.172564 86.3299 173 0.0000 3.192919 86.8837 174 0.0000 3.197760 87.0155 175 0.0000 3.255752 88.5935 176 0.0000 3.256988 88.6272 177 0.0000 3.283426 89.3466 178 0.0000 3.288534 89.4855 179 0.0000 3.297388 89.7265 180 0.0000 3.340876 90.9099 181 0.0000 3.359020 91.4036 182 0.0000 3.365596 91.5825 183 0.0000 3.367993 91.6478 184 0.0000 3.384965 92.1096 185 0.0000 3.396741 92.4300 186 0.0000 3.444139 93.7198 187 0.0000 3.464489 94.2736 188 0.0000 3.520294 95.7921 189 0.0000 3.522980 95.8652 190 0.0000 3.611715 98.2798 191 0.0000 3.647757 99.2605 192 0.0000 3.686215 100.3070 193 0.0000 3.689024 100.3834 194 0.0000 3.700892 100.7064 195 0.0000 3.735062 101.6362 196 0.0000 3.790967 103.1574 197 0.0000 3.831075 104.2489 198 0.0000 3.838366 104.4472 199 0.0000 3.879201 105.5584 200 0.0000 3.904696 106.2522 201 0.0000 3.952331 107.5484 202 0.0000 3.957299 107.6836 203 0.0000 4.021616 109.4337 204 0.0000 4.039422 109.9183 205 0.0000 4.063311 110.5683 206 0.0000 4.077971 110.9672 207 0.0000 4.094478 111.4164 208 0.0000 4.194240 114.1311 209 0.0000 4.269349 116.1749 210 0.0000 4.311070 117.3102 211 0.0000 4.337112 118.0188 212 0.0000 4.384069 119.2966 213 0.0000 4.385220 119.3279 214 0.0000 4.440691 120.8374 215 0.0000 4.518294 122.9490 216 0.0000 4.575713 124.5115 217 0.0000 4.675037 127.2142 218 0.0000 4.689347 127.6036 219 0.0000 4.711127 128.1963 220 0.0000 4.748841 129.2225 221 0.0000 4.775590 129.9504 222 0.0000 4.793355 130.4338 223 0.0000 4.928821 134.1200 224 0.0000 5.039592 137.1343 225 0.0000 5.053823 137.5215 226 0.0000 5.180787 140.9764 227 0.0000 5.215085 141.9097 228 0.0000 22.098205 601.3227 229 0.0000 22.176914 603.4645 230 0.0000 22.403207 609.6223 231 0.0000 22.615707 615.4047 232 0.0000 22.697912 617.6416 233 0.0000 22.757673 619.2678 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.032207 -272.9902 1 1.0000 -10.029205 -272.9086 2 1.0000 -10.029146 -272.9069 3 1.0000 -10.028634 -272.8930 4 1.0000 -10.028580 -272.8915 5 1.0000 -10.026751 -272.8418 6 1.0000 -0.805258 -21.9122 7 1.0000 -0.717639 -19.5279 8 1.0000 -0.705558 -19.1992 9 1.0000 -0.597355 -16.2549 10 1.0000 -0.561638 -15.2830 11 1.0000 -0.487286 -13.2597 12 1.0000 -0.472113 -12.8468 13 1.0000 -0.423949 -11.5363 14 1.0000 -0.402916 -10.9639 15 1.0000 -0.397142 -10.8068 16 1.0000 -0.384762 -10.4699 17 1.0000 -0.361752 -9.8438 18 1.0000 -0.315378 -8.5819 19 1.0000 -0.311279 -8.4703 20 1.0000 -0.233150 -6.3443 21 1.0000 -0.220156 -5.9907 22 0.0000 -0.010983 -0.2989 23 0.0000 -0.009374 -0.2551 24 0.0000 0.037145 1.0108 25 0.0000 0.067629 1.8403 26 0.0000 0.068210 1.8561 27 0.0000 0.084856 2.3090 28 0.0000 0.105645 2.8748 29 0.0000 0.106675 2.9028 30 0.0000 0.114335 3.1112 31 0.0000 0.140720 3.8292 32 0.0000 0.144225 3.9246 33 0.0000 0.188192 5.1210 34 0.0000 0.190018 5.1707 35 0.0000 0.207377 5.6430 36 0.0000 0.211256 5.7486 37 0.0000 0.213426 5.8076 38 0.0000 0.228848 6.2273 39 0.0000 0.249313 6.7841 40 0.0000 0.256201 6.9716 41 0.0000 0.265383 7.2214 42 0.0000 0.270296 7.3551 43 0.0000 0.304187 8.2774 44 0.0000 0.307261 8.3610 45 0.0000 0.334169 9.0932 46 0.0000 0.350211 9.5297 47 0.0000 0.352730 9.5983 48 0.0000 0.358542 9.7564 49 0.0000 0.366975 9.9859 50 0.0000 0.390091 10.6149 51 0.0000 0.398082 10.8324 52 0.0000 0.401388 10.9223 53 0.0000 0.412909 11.2358 54 0.0000 0.423343 11.5198 55 0.0000 0.441373 12.0104 56 0.0000 0.446181 12.1412 57 0.0000 0.451751 12.2928 58 0.0000 0.452644 12.3171 59 0.0000 0.470125 12.7927 60 0.0000 0.476813 12.9747 61 0.0000 0.485831 13.2201 62 0.0000 0.500104 13.6085 63 0.0000 0.504909 13.7393 64 0.0000 0.568297 15.4642 65 0.0000 0.586506 15.9596 66 0.0000 0.592214 16.1150 67 0.0000 0.614059 16.7094 68 0.0000 0.676902 18.4194 69 0.0000 0.682479 18.5712 70 0.0000 0.700014 19.0483 71 0.0000 0.765387 20.8272 72 0.0000 0.788129 21.4461 73 0.0000 0.802677 21.8419 74 0.0000 0.864850 23.5338 75 0.0000 0.872226 23.7345 76 0.0000 0.883872 24.0514 77 0.0000 0.884738 24.0749 78 0.0000 0.919908 25.0320 79 0.0000 0.962378 26.1876 80 0.0000 0.963512 26.2185 81 0.0000 0.981512 26.7083 82 0.0000 1.016233 27.6531 83 0.0000 1.023170 27.8419 84 0.0000 1.052347 28.6358 85 0.0000 1.061490 28.8846 86 0.0000 1.091451 29.6999 87 0.0000 1.104070 30.0433 88 0.0000 1.114968 30.3398 89 0.0000 1.135307 30.8933 90 0.0000 1.167698 31.7747 91 0.0000 1.177737 32.0479 92 0.0000 1.195938 32.5431 93 0.0000 1.261989 34.3405 94 0.0000 1.292352 35.1667 95 0.0000 1.301882 35.4260 96 0.0000 1.325083 36.0573 97 0.0000 1.356376 36.9089 98 0.0000 1.358664 36.9711 99 0.0000 1.406402 38.2701 100 0.0000 1.434792 39.0427 101 0.0000 1.444600 39.3096 102 0.0000 1.456992 39.6468 103 0.0000 1.498175 40.7674 104 0.0000 1.516180 41.2573 105 0.0000 1.561622 42.4939 106 0.0000 1.589219 43.2448 107 0.0000 1.599048 43.5123 108 0.0000 1.611876 43.8614 109 0.0000 1.613838 43.9148 110 0.0000 1.627599 44.2892 111 0.0000 1.657647 45.1069 112 0.0000 1.675328 45.5880 113 0.0000 1.715804 46.6894 114 0.0000 1.801089 49.0101 115 0.0000 1.804014 49.0897 116 0.0000 1.830275 49.8043 117 0.0000 1.836560 49.9754 118 0.0000 1.852311 50.4039 119 0.0000 1.870503 50.8990 120 0.0000 1.943575 52.8874 121 0.0000 1.976571 53.7852 122 0.0000 1.988161 54.1006 123 0.0000 2.043817 55.6151 124 0.0000 2.060212 56.0612 125 0.0000 2.072384 56.3924 126 0.0000 2.102167 57.2029 127 0.0000 2.108275 57.3691 128 0.0000 2.160283 58.7843 129 0.0000 2.177719 59.2587 130 0.0000 2.217821 60.3500 131 0.0000 2.221869 60.4601 132 0.0000 2.261973 61.5514 133 0.0000 2.294238 62.4294 134 0.0000 2.314130 62.9707 135 0.0000 2.425326 65.9965 136 0.0000 2.476603 67.3918 137 0.0000 2.485723 67.6400 138 0.0000 2.488279 67.7095 139 0.0000 2.503099 68.1128 140 0.0000 2.505199 68.1699 141 0.0000 2.516387 68.4744 142 0.0000 2.562787 69.7370 143 0.0000 2.571713 69.9799 144 0.0000 2.600885 70.7737 145 0.0000 2.610720 71.0413 146 0.0000 2.631227 71.5993 147 0.0000 2.634388 71.6853 148 0.0000 2.642581 71.9083 149 0.0000 2.693659 73.2982 150 0.0000 2.720727 74.0347 151 0.0000 2.737456 74.4900 152 0.0000 2.774170 75.4890 153 0.0000 2.805440 76.3399 154 0.0000 2.819786 76.7303 155 0.0000 2.840959 77.3064 156 0.0000 2.843230 77.3682 157 0.0000 2.854677 77.6797 158 0.0000 2.862342 77.8883 159 0.0000 2.917424 79.3871 160 0.0000 2.931901 79.7811 161 0.0000 2.962987 80.6270 162 0.0000 2.985539 81.2406 163 0.0000 3.017944 82.1224 164 0.0000 3.035632 82.6038 165 0.0000 3.053928 83.1016 166 0.0000 3.068355 83.4942 167 0.0000 3.069275 83.5192 168 0.0000 3.083887 83.9168 169 0.0000 3.098531 84.3153 170 0.0000 3.117103 84.8207 171 0.0000 3.164266 86.1040 172 0.0000 3.172564 86.3299 173 0.0000 3.192919 86.8837 174 0.0000 3.197760 87.0155 175 0.0000 3.255752 88.5935 176 0.0000 3.256988 88.6272 177 0.0000 3.283426 89.3466 178 0.0000 3.288534 89.4855 179 0.0000 3.297388 89.7265 180 0.0000 3.340876 90.9099 181 0.0000 3.359020 91.4036 182 0.0000 3.365596 91.5825 183 0.0000 3.367993 91.6478 184 0.0000 3.384965 92.1096 185 0.0000 3.396741 92.4300 186 0.0000 3.444139 93.7198 187 0.0000 3.464489 94.2736 188 0.0000 3.520294 95.7921 189 0.0000 3.522980 95.8652 190 0.0000 3.611715 98.2798 191 0.0000 3.647757 99.2605 192 0.0000 3.686215 100.3070 193 0.0000 3.689024 100.3834 194 0.0000 3.700892 100.7064 195 0.0000 3.735062 101.6362 196 0.0000 3.790967 103.1574 197 0.0000 3.831075 104.2489 198 0.0000 3.838366 104.4472 199 0.0000 3.879201 105.5584 200 0.0000 3.904696 106.2522 201 0.0000 3.952331 107.5484 202 0.0000 3.957299 107.6836 203 0.0000 4.021616 109.4337 204 0.0000 4.039422 109.9183 205 0.0000 4.063311 110.5683 206 0.0000 4.077971 110.9672 207 0.0000 4.094478 111.4164 208 0.0000 4.194240 114.1311 209 0.0000 4.269349 116.1749 210 0.0000 4.311070 117.3102 211 0.0000 4.337112 118.0188 212 0.0000 4.384069 119.2966 213 0.0000 4.385220 119.3279 214 0.0000 4.440691 120.8374 215 0.0000 4.518294 122.9490 216 0.0000 4.575713 124.5115 217 0.0000 4.675037 127.2142 218 0.0000 4.689347 127.6036 219 0.0000 4.711127 128.1963 220 0.0000 4.748841 129.2225 221 0.0000 4.775590 129.9504 222 0.0000 4.793355 130.4338 223 0.0000 4.928821 134.1200 224 0.0000 5.039592 137.1343 225 0.0000 5.053823 137.5215 226 0.0000 5.180787 140.9764 227 0.0000 5.215085 141.9097 228 0.0000 22.098205 601.3227 229 0.0000 22.176914 603.4645 230 0.0000 22.403207 609.6223 231 0.0000 22.615707 615.4047 232 0.0000 22.697912 617.6416 233 0.0000 22.757673 619.2678 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.106566 0.000000 1 H : 0.117418 0.000000 2 C : -0.033623 0.000000 3 C : -0.225627 0.000000 4 C : -0.233284 0.000000 5 C : -0.254182 0.000000 6 C : -0.244721 0.000000 7 C : 0.013190 0.000000 8 H : 0.112738 0.000000 9 H : 0.102655 0.000000 10 H : 0.132109 0.000000 11 H : 0.137210 0.000000 12 H : 0.132634 0.000000 13 H : 0.136918 0.000000 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.871753 s : 0.871753 pz : 0.012158 p : 0.021681 px : 0.004633 py : 0.004891 1 H s : 0.861084 s : 0.861084 pz : 0.005601 p : 0.021499 px : 0.004416 py : 0.011481 2 C s : 2.983679 s : 2.983679 pz : 0.996820 p : 2.947081 px : 0.906572 py : 1.043689 dz2 : 0.019934 d : 0.097400 dxz : 0.019246 dyz : 0.012948 dx2y2 : 0.027392 dxy : 0.017879 f0 : 0.001108 f : 0.005463 f+1 : 0.000502 f-1 : 0.000256 f+2 : 0.000470 f-2 : 0.000712 f+3 : 0.001347 f-3 : 0.001068 3 C s : 3.243994 s : 3.243994 pz : 0.995693 p : 2.887503 px : 0.955528 py : 0.936281 dz2 : 0.007227 d : 0.087430 dxz : 0.009790 dyz : 0.016350 dx2y2 : 0.019872 dxy : 0.034191 f0 : 0.001101 f : 0.006700 f+1 : 0.000817 f-1 : 0.000491 f+2 : 0.001028 f-2 : 0.000455 f+3 : 0.001847 f-3 : 0.000961 4 C s : 3.222093 s : 3.222093 pz : 0.993584 p : 2.916785 px : 0.974034 py : 0.949168 dz2 : 0.006947 d : 0.087704 dxz : 0.007424 dyz : 0.018986 dx2y2 : 0.023964 dxy : 0.030383 f0 : 0.001093 f : 0.006702 f+1 : 0.000738 f-1 : 0.000586 f+2 : 0.000864 f-2 : 0.000637 f+3 : 0.001804 f-3 : 0.000981 5 C s : 3.237143 s : 3.237143 pz : 0.993611 p : 2.922228 px : 0.982532 py : 0.946084 dz2 : 0.007299 d : 0.088081 dxz : 0.007432 dyz : 0.018826 dx2y2 : 0.024171 dxy : 0.030353 f0 : 0.001080 f : 0.006730 f+1 : 0.000749 f-1 : 0.000577 f+2 : 0.000878 f-2 : 0.000649 f+3 : 0.001820 f-3 : 0.000978 6 C s : 3.257323 s : 3.257323 pz : 0.995749 p : 2.893444 px : 0.962566 py : 0.935128 dz2 : 0.007390 d : 0.087218 dxz : 0.009828 dyz : 0.016085 dx2y2 : 0.019548 dxy : 0.034367 f0 : 0.001093 f : 0.006735 f+1 : 0.000832 f-1 : 0.000491 f+2 : 0.001038 f-2 : 0.000456 f+3 : 0.001856 f-3 : 0.000969 7 C s : 2.956272 s : 2.956272 pz : 0.981543 p : 2.929925 px : 0.901814 py : 1.046567 dz2 : 0.018987 d : 0.095127 dxz : 0.019541 dyz : 0.013085 dx2y2 : 0.025761 dxy : 0.017752 f0 : 0.001177 f : 0.005486 f+1 : 0.000484 f-1 : 0.000267 f+2 : 0.000539 f-2 : 0.000671 f+3 : 0.001333 f-3 : 0.001015 8 H s : 0.864955 s : 0.864955 pz : 0.006092 p : 0.022307 px : 0.004860 py : 0.011354 9 H s : 0.874556 s : 0.874556 pz : 0.012517 p : 0.022789 px : 0.005176 py : 0.005097 10 H s : 0.843966 s : 0.843966 pz : 0.006500 p : 0.023925 px : 0.010033 py : 0.007392 11 H s : 0.838603 s : 0.838603 pz : 0.006602 p : 0.024187 px : 0.011405 py : 0.006180 12 H s : 0.843421 s : 0.843421 pz : 0.006518 p : 0.023945 px : 0.010043 py : 0.007384 13 H s : 0.838908 s : 0.838908 pz : 0.006598 p : 0.024173 px : 0.011390 py : 0.006186 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 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 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 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 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 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 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 6 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 7 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 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 13 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 H : 0.164417 0.000000 1 H : 0.150142 0.000000 2 C : -0.252730 0.000000 3 C : -0.159215 0.000000 4 C : -0.159887 0.000000 5 C : -0.157589 0.000000 6 C : -0.156723 0.000000 7 C : -0.247215 0.000000 8 H : 0.148874 0.000000 9 H : 0.161003 0.000000 10 H : 0.127262 0.000000 11 H : 0.127187 0.000000 12 H : 0.127147 0.000000 13 H : 0.127326 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.775373 s : 0.775373 pz : 0.033937 p : 0.060210 px : 0.012917 py : 0.013356 1 H s : 0.789929 s : 0.789929 pz : 0.017067 p : 0.059929 px : 0.012413 py : 0.030449 2 C s : 2.760197 s : 2.760197 pz : 1.019242 p : 3.053939 px : 1.026378 py : 1.008320 dz2 : 0.087405 d : 0.398590 dxz : 0.068385 dyz : 0.043882 dx2y2 : 0.117815 dxy : 0.081104 f0 : 0.005909 f : 0.040004 f+1 : 0.004120 f-1 : 0.001620 f+2 : 0.006145 f-2 : 0.006633 f+3 : 0.008718 f-3 : 0.006859 3 C s : 2.789572 s : 2.789572 pz : 0.915824 p : 2.965840 px : 0.986940 py : 1.063076 dz2 : 0.029882 d : 0.365756 dxz : 0.038433 dyz : 0.057203 dx2y2 : 0.097278 dxy : 0.142960 f0 : 0.003036 f : 0.038046 f+1 : 0.003655 f-1 : 0.003613 f+2 : 0.006140 f-2 : 0.002524 f+3 : 0.012252 f-3 : 0.006825 4 C s : 2.789207 s : 2.789207 pz : 0.916328 p : 2.966623 px : 0.986031 py : 1.064264 dz2 : 0.029683 d : 0.365974 dxz : 0.029765 dyz : 0.066878 dx2y2 : 0.109329 dxy : 0.130319 f0 : 0.003076 f : 0.038083 f+1 : 0.003160 f-1 : 0.004087 f+2 : 0.004982 f-2 : 0.003733 f+3 : 0.012090 f-3 : 0.006954 5 C s : 2.788983 s : 2.788983 pz : 0.914912 p : 2.963979 px : 0.985402 py : 1.063665 dz2 : 0.030074 d : 0.366358 dxz : 0.029897 dyz : 0.066963 dx2y2 : 0.109685 dxy : 0.129738 f0 : 0.003073 f : 0.038269 f+1 : 0.003235 f-1 : 0.004071 f+2 : 0.005036 f-2 : 0.003739 f+3 : 0.012207 f-3 : 0.006909 6 C s : 2.789316 s : 2.789316 pz : 0.913948 p : 2.963117 px : 0.986496 py : 1.062673 dz2 : 0.030019 d : 0.366055 dxz : 0.038662 dyz : 0.056813 dx2y2 : 0.097269 dxy : 0.143293 f0 : 0.003011 f : 0.038235 f+1 : 0.003717 f-1 : 0.003606 f+2 : 0.006181 f-2 : 0.002520 f+3 : 0.012330 f-3 : 0.006870 7 C s : 2.752625 s : 2.752625 pz : 1.020221 p : 3.057670 px : 1.023797 py : 1.013651 dz2 : 0.086446 d : 0.396028 dxz : 0.069099 dyz : 0.044190 dx2y2 : 0.115449 dxy : 0.080844 f0 : 0.006172 f : 0.040892 f+1 : 0.004200 f-1 : 0.001573 f+2 : 0.006720 f-2 : 0.006694 f+3 : 0.008676 f-3 : 0.006858 8 H s : 0.787933 s : 0.787933 pz : 0.018898 p : 0.063192 px : 0.013829 py : 0.030465 9 H s : 0.773930 s : 0.773930 pz : 0.035496 p : 0.065067 px : 0.014806 py : 0.014765 10 H s : 0.800698 s : 0.800698 pz : 0.019231 p : 0.072039 px : 0.030619 py : 0.022190 11 H s : 0.800870 s : 0.800870 pz : 0.019435 p : 0.071943 px : 0.034048 py : 0.018460 12 H s : 0.800875 s : 0.800875 pz : 0.019288 p : 0.071978 px : 0.030540 py : 0.022151 13 H s : 0.800680 s : 0.800680 pz : 0.019439 p : 0.071994 px : 0.034056 py : 0.018499 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 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 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 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 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 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 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 6 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 7 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 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 13 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 H 0.8934 1.0000 0.1066 0.9684 0.9684 0.0000 1 H 0.8826 1.0000 0.1174 0.9689 0.9689 -0.0000 2 C 6.0336 6.0000 -0.0336 3.9596 3.9596 0.0000 3 C 6.2256 6.0000 -0.2256 4.0126 4.0126 0.0000 4 C 6.2333 6.0000 -0.2333 4.0057 4.0057 0.0000 5 C 6.2542 6.0000 -0.2542 4.0190 4.0190 0.0000 6 C 6.2447 6.0000 -0.2447 4.0197 4.0197 -0.0000 7 C 5.9868 6.0000 0.0132 3.9266 3.9266 0.0000 8 H 0.8873 1.0000 0.1127 0.9724 0.9724 0.0000 9 H 0.8973 1.0000 0.1027 0.9736 0.9736 0.0000 10 H 0.8679 1.0000 0.1321 0.9681 0.9681 -0.0000 11 H 0.8628 1.0000 0.1372 0.9642 0.9642 0.0000 12 H 0.8674 1.0000 0.1326 0.9667 0.9667 0.0000 13 H 0.8631 1.0000 0.1369 0.9659 0.9659 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 2-C ) : 0.8729 B( 1-H , 2-C ) : 0.9361 B( 2-C , 3-C ) : 1.0494 B( 2-C , 4-C ) : 1.0578 B( 3-C , 5-C ) : 1.9166 B( 3-C , 12-H ) : 0.9617 B( 4-C , 6-C ) : 1.9160 B( 4-C , 11-H ) : 0.9522 B( 5-C , 7-C ) : 1.0472 B( 5-C , 13-H ) : 0.9532 B( 6-C , 7-C ) : 1.0353 B( 6-C , 10-H ) : 0.9633 B( 7-C , 8-H ) : 0.9355 B( 7-C , 9-H ) : 0.8793 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 22 sec Total time .... 22.120 sec Sum of individual times .... 21.334 sec ( 96.5%) Fock matrix formation .... 20.252 sec ( 91.6%) Split-RI-J .... 2.387 sec ( 11.8% of F) Chain of spheres X .... 12.784 sec ( 63.1% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 1.370 sec ( 6.8% of F) Basis function eval. .... 0.229 sec ( 16.7% of XC) Density eval. .... 0.319 sec ( 23.3% of XC) XC-Functional eval. .... 0.023 sec ( 1.7% of XC) XC-Potential eval. .... 0.732 sec ( 53.4% of XC) Diagonalization .... 0.144 sec ( 0.7%) Density matrix formation .... 0.020 sec ( 0.1%) Population analysis .... 0.043 sec ( 0.2%) Initial guess .... 0.199 sec ( 0.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.072 sec ( 0.3%) Grid generation .... 0.603 sec ( 2.7%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.939877446041 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000239569 0.002359207 0.000956265 2 H : 0.000137886 0.001321555 0.000346375 3 C : 0.000303156 0.002943066 -0.004342457 4 C : 0.028877786 -0.089046399 0.011265315 5 C : -0.044838127 -0.082185229 0.012629744 6 C : 0.045049497 0.085500573 0.011239271 7 C : -0.028527154 0.092425544 0.009459146 8 C : 0.001560326 0.014830655 -0.021828904 9 H : -0.001583622 -0.017432543 0.001843745 10 H : -0.001209288 -0.010683140 0.018702407 11 H : 0.030728822 -0.024897646 -0.009924000 12 H : 0.034981540 0.018745504 -0.009936693 13 H : -0.030774803 0.024828593 -0.010100507 14 H : -0.034895142 -0.018848114 -0.009985370 Difference to translation invariance: : 0.0000504465 -0.0001383729 0.0003243367 Norm of the cartesian gradient ... 0.2119224472 RMS gradient ... 0.0327003435 MAX gradient ... 0.0924255442 ------- TIMINGS ------- Total SCF gradient time ... 4.369 sec One electron gradient .... 0.035 sec ( 0.8%) Prescreening matrices .... 0.077 sec ( 1.8%) RI-J Coulomb gradient .... 0.399 sec ( 9.1%) COSX gradient .... 1.714 sec ( 39.2%) XC gradient .... 1.039 sec ( 23.8%) CPCM gradient .... 0.329 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.322 sec ( 7.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.939877446 Eh Current gradient norm .... 0.211922447 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.970526201 Lowest eigenvalues of augmented Hessian: -0.028619472 0.015498904 0.016429851 0.017296734 0.018382593 Length of the computed step .... 0.248314396 The final length of the internal step .... 0.248314396 Converting the step to cartesian space: Initial RMS(Int)= 0.0296792470 Transforming coordinates: Iter 0: RMS(Cart)= 0.0280253571 RMS(Int)= 1.0602516537 Iter 1: RMS(Cart)= 0.0003074313 RMS(Int)= 0.0002876868 Iter 2: RMS(Cart)= 0.0000088817 RMS(Int)= 0.0000074845 Iter 3: RMS(Cart)= 0.0000002418 RMS(Int)= 0.0000002659 Iter 4: RMS(Cart)= 0.0000000111 RMS(Int)= 0.0000000093 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0146891234 0.0001000000 NO MAX gradient 0.0607759639 0.0003000000 NO RMS step 0.0296792470 0.0020000000 NO MAX step 0.0942502981 0.0040000000 NO ........................................................ Max(Bonds) 0.0499 Max(Angles) 2.12 Max(Dihed) 1.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0914 -0.001109 0.0015 1.0929 2. B(C 2,H 0) 1.0998 -0.001214 0.0017 1.1015 3. B(C 3,C 2) 1.4971 0.002696 -0.0029 1.4941 4. B(C 4,C 2) 1.4967 0.002869 -0.0031 1.4936 5. B(C 5,C 3) 1.3938 0.060703 -0.0498 1.3439 6. B(C 6,C 4) 1.3937 0.060776 -0.0499 1.3439 7. B(C 7,C 5) 1.4967 -0.000317 0.0001 1.4968 8. B(C 7,C 6) 1.4970 -0.000478 0.0003 1.4973 9. B(H 8,C 7) 1.0700 -0.014886 0.0189 1.0889 10. B(H 9,C 7) 1.0700 -0.019447 0.0247 1.0947 11. B(H 10,C 6) 1.0320 -0.040747 0.0455 1.0775 12. B(H 11,C 4) 1.0320 -0.040885 0.0456 1.0776 13. B(H 12,C 3) 1.0320 -0.040802 0.0455 1.0775 14. B(H 13,C 5) 1.0320 -0.040871 0.0456 1.0776 15. A(H 0,C 2,C 3) 108.50 -0.001737 0.12 108.62 16. A(H 0,C 2,C 4) 108.38 -0.001849 0.15 108.53 17. A(C 3,C 2,C 4) 112.92 0.006332 -0.63 112.29 18. A(H 1,C 2,C 4) 110.51 -0.002317 0.32 110.83 19. A(H 0,C 2,H 1) 105.79 0.001733 -0.31 105.48 20. A(H 1,C 2,C 3) 110.45 -0.002449 0.35 110.80 21. A(C 2,C 3,H 12) 120.44 0.003024 -0.53 119.91 22. A(C 2,C 3,C 5) 119.12 -0.003279 0.63 119.75 23. A(C 5,C 3,H 12) 120.44 0.000254 -0.10 120.34 24. A(C 6,C 4,H 11) 120.44 0.000274 -0.10 120.34 25. A(C 2,C 4,H 11) 120.44 0.003166 -0.55 119.89 26. A(C 2,C 4,C 6) 119.12 -0.003440 0.65 119.77 27. A(C 7,C 5,H 13) 120.43 0.003816 -0.61 119.82 28. A(C 3,C 5,H 13) 120.43 0.000939 -0.16 120.27 29. A(C 3,C 5,C 7) 119.13 -0.004755 0.77 119.91 30. A(C 4,C 6,C 7) 119.13 -0.004631 0.75 119.89 31. A(C 7,C 6,H 10) 120.43 0.003690 -0.59 119.84 32. A(C 4,C 6,H 10) 120.43 0.000941 -0.16 120.27 33. A(C 6,C 7,H 9) 107.45 -0.003320 0.50 107.96 34. A(C 5,C 7,H 9) 107.45 -0.003259 0.49 107.95 35. A(C 6,C 7,H 8) 108.60 -0.004844 0.99 109.60 36. A(C 5,C 7,H 8) 108.60 -0.004824 0.98 109.59 37. A(C 5,C 7,C 6) 112.92 0.009378 -0.96 111.96 38. A(H 8,C 7,H 9) 111.86 0.007343 -2.12 109.74 39. D(C 5,C 3,C 2,H 1) -156.74 -0.000868 0.86 -155.88 40. D(H 12,C 3,C 2,H 1) 23.26 -0.000205 0.32 23.58 41. D(C 5,C 3,C 2,C 4) -32.43 -0.001103 1.08 -31.35 42. D(H 12,C 3,C 2,H 0) -92.27 0.000055 0.42 -91.85 43. D(H 12,C 3,C 2,C 4) 147.57 -0.000441 0.55 148.11 44. D(C 5,C 3,C 2,H 0) 87.73 -0.000608 0.96 88.69 45. D(H 11,C 4,C 2,C 3) -146.82 0.000587 -0.75 -147.58 46. D(C 6,C 4,C 2,H 0) -87.05 0.000741 -1.22 -88.27 47. D(H 11,C 4,C 2,H 0) 92.95 0.000036 -0.61 92.33 48. D(H 11,C 4,C 2,H 1) -22.55 0.000283 -0.51 -23.06 49. D(C 6,C 4,C 2,H 1) 157.45 0.000988 -1.11 156.34 50. D(C 6,C 4,C 2,C 3) 33.18 0.001292 -1.36 31.82 51. D(C 7,C 5,C 3,H 12) 179.29 -0.000472 0.73 180.02 52. D(C 7,C 5,C 3,C 2) -0.71 0.000191 0.19 -0.52 53. D(H 13,C 5,C 3,C 2) 179.29 0.000582 -0.33 178.97 54. D(H 13,C 5,C 3,H 12) -0.70 -0.000080 0.21 -0.49 55. D(H 10,C 6,C 4,H 11) -0.72 -0.000352 0.19 -0.54 56. D(H 10,C 6,C 4,C 2) 179.28 -0.001057 0.79 180.07 57. D(C 7,C 6,C 4,H 11) 179.28 -0.000042 -0.26 179.02 58. D(C 7,C 6,C 4,C 2) -0.72 -0.000747 0.34 -0.38 59. D(H 8,C 7,C 6,H 10) 27.07 0.002111 -0.67 26.40 60. D(H 8,C 7,C 6,C 4) -152.93 0.001801 -0.23 -153.16 61. D(C 5,C 7,C 6,H 10) 147.58 -0.001305 0.64 148.22 62. D(C 5,C 7,C 6,C 4) -32.42 -0.001615 1.08 -31.33 63. D(H 9,C 7,C 5,H 13) 94.85 0.002142 -1.22 93.63 64. D(H 9,C 7,C 5,C 3) -85.15 0.002533 -1.73 -86.89 65. D(H 8,C 7,C 5,H 13) -26.33 -0.002011 0.47 -25.85 66. D(H 8,C 7,C 5,C 3) 153.67 -0.001620 -0.04 153.63 67. D(C 6,C 7,C 5,H 13) -146.84 0.001416 -0.84 -147.68 68. D(H 9,C 7,C 6,C 4) 85.90 -0.002305 1.46 87.35 69. D(C 6,C 7,C 5,C 3) 33.16 0.001808 -1.35 31.81 70. D(H 9,C 7,C 6,H 10) -94.10 -0.001995 1.01 -93.09 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H 0.003896 0.043200 -1.690729 H -0.074406 -0.802499 -0.164569 C 0.019185 0.195582 -0.599884 C 1.324024 0.818560 -0.223471 C -1.146198 1.050623 -0.223583 C 1.448443 2.156731 -0.222673 C -1.022253 2.388738 -0.231833 C 0.284486 3.014627 -0.609494 H 0.374400 3.989020 -0.131756 H 0.299870 3.133518 -1.697637 H -1.857367 3.013280 0.039192 H -2.078539 0.592058 0.062308 H 2.157249 0.194245 0.054122 H 2.380599 2.615497 0.063407 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 0.007363 0.081636 -3.195015 1 H 1.0000 0 1.008 -0.140608 -1.516502 -0.310991 2 C 6.0000 0 12.011 0.036254 0.369597 -1.133616 3 C 6.0000 0 12.011 2.502043 1.546854 -0.422299 4 C 6.0000 0 12.011 -2.166000 1.985389 -0.422511 5 C 6.0000 0 12.011 2.737160 4.075631 -0.420791 6 C 6.0000 0 12.011 -1.931778 4.514061 -0.438101 7 C 6.0000 0 12.011 0.537602 5.696819 -1.151776 8 H 1.0000 0 1.008 0.707514 7.538156 -0.248982 9 H 1.0000 0 1.008 0.566672 5.921491 -3.208070 10 H 1.0000 0 1.008 -3.509915 5.694273 0.074062 11 H 1.0000 0 1.008 -3.927869 1.118827 0.117746 12 H 1.0000 0 1.008 4.076610 0.367070 0.102276 13 H 1.0000 0 1.008 4.498680 4.942572 0.119821 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.746568571066 0.00000000 0.00000000 C 2 1 0 1.092896717414 37.43115655 0.00000000 C 3 2 1 1.494119685966 110.80692515 242.63441241 C 3 2 1 1.493590522146 110.83251469 117.27680145 C 4 3 2 1.343943355911 119.74631468 204.11658500 C 5 3 2 1.343869010762 119.76952932 156.34202145 C 6 4 3 1.496799478529 119.90396573 359.48203520 H 8 6 4 1.088926349104 109.58951498 153.63362537 H 8 6 4 1.094727503268 107.95057628 273.11432313 H 7 5 3 1.077460778961 120.27366400 180.06506489 H 5 3 2 1.077624667009 119.88735363 336.94246742 H 4 3 2 1.077538845345 119.90940779 23.57767279 H 6 4 3 1.077600502426 120.27426298 178.96563789 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.300536273428 0.00000000 0.00000000 C 2 1 0 2.065275488574 37.43115655 0.00000000 C 3 2 1 2.823477017777 110.80692515 242.63441241 C 3 2 1 2.822477043076 110.83251469 117.27680145 C 4 3 2 2.539684882175 119.74631468 204.11658500 C 5 3 2 2.539544390204 119.76952932 156.34202145 C 6 4 3 2.828541091816 119.90396573 359.48203520 H 8 6 4 2.057772579818 109.58951498 153.63362537 H 8 6 4 2.068735172448 107.95057628 273.11432313 H 7 5 3 2.036105792278 120.27366400 180.06506489 H 5 3 2 2.036415495804 119.88735363 336.94246742 H 4 3 2 2.036253316364 119.90940779 23.57767279 H 6 4 3 2.036369831361 120.27426298 178.96563789 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.090e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.015 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15164 ( 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 ... 15164 Total number of batches ... 240 Average number of points per batch ... 63 Average number of grid points per atom ... 1083 Average number of shells per batch ... 66.39 (67.74%) Average number of basis functions per batch ... 165.81 (70.86%) Average number of large shells per batch ... 52.68 (79.35%) Average number of large basis fcns per batch ... 128.68 (77.61%) Maximum spatial batch extension ... 19.27, 18.71, 16.56 au Average spatial batch extension ... 0.73, 0.72, 0.67 au Time for grid setup = 0.058 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5646 ( 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 ... 5646 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 403 Average number of shells per batch ... 70.92 (72.37%) Average number of basis functions per batch ... 180.15 (76.99%) Average number of large shells per batch ... 57.23 (80.69%) Average number of large basis fcns per batch ... 143.08 (79.42%) Maximum spatial batch extension ... 16.21, 14.47, 12.91 au Average spatial batch extension ... 0.74, 0.78, 0.68 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7210 ( 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 ... 7210 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 515 Average number of shells per batch ... 68.69 (70.09%) Average number of basis functions per batch ... 173.56 (74.17%) Average number of large shells per batch ... 56.62 (82.44%) Average number of large basis fcns per batch ... 139.88 (80.59%) Maximum spatial batch extension ... 18.42, 15.80, 13.85 au Average spatial batch extension ... 0.81, 0.84, 0.77 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13204 ( 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 ... 13204 Total number of batches ... 215 Average number of points per batch ... 61 Average number of grid points per atom ... 943 Average number of shells per batch ... 66.79 (68.15%) Average number of basis functions per batch ... 167.21 (71.46%) Average number of large shells per batch ... 53.00 (79.36%) Average number of large basis fcns per batch ... 129.29 (77.32%) Maximum spatial batch extension ... 17.91, 17.73, 15.69 au Average spatial batch extension ... 0.72, 0.71, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.226 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 430 GEPOL Volume ... 777.7574 GEPOL Surface-area ... 454.2984 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9530631839 0.000000000000 0.00108650 0.00004036 0.0092901 0.012777034 1 -232.9537539341 -0.000690750146 0.00176631 0.00006253 0.0083523 0.011381600 2 -232.9546938223 -0.000939888177 0.00263329 0.00010715 0.0066868 0.009200587 3 -232.9558118450 -0.001118022760 0.00432272 0.00016932 0.0040235 0.005586735 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.95646478 -0.0006529398 0.000218 0.000218 0.000285 0.000008 *** Restarting incremental Fock matrix formation *** 5 -232.95646595 -0.0000011698 0.000036 0.000046 0.000098 0.000004 6 -232.95646595 0.0000000043 0.000022 0.000045 0.000055 0.000002 7 -232.95646598 -0.0000000257 0.000010 0.000022 0.000032 0.000001 8 -232.95646598 -0.0000000016 0.000008 0.000012 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59077 ( 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 0.3 sec Total number of grid points ... 59077 Total number of batches ... 929 Average number of points per batch ... 63 Average number of grid points per atom ... 4220 Average number of shells per batch ... 60.87 (62.12%) Average number of basis functions per batch ... 150.70 (64.40%) Average number of large shells per batch ... 47.62 (78.23%) Average number of large basis fcns per batch ... 114.57 (76.02%) Maximum spatial batch extension ... 13.68, 15.29, 14.70 au Average spatial batch extension ... 0.40, 0.40, 0.41 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... -0.000701171 Integrated number of electrons ... 43.999969524 Previous integrated no of electrons ... 43.993580644 Old exchange energy = -3.941942538 Eh New exchange energy = -3.941929045 Eh Exchange energy change after final integration = 0.000013493 Eh Total energy after final integration = -232.957153652 Eh Final COS-X integration done in = 1.679 sec Total Energy : -232.95715365 Eh -6339.08642 eV Last Energy change ... 3.0227e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 16 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.957153652020 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000187457 0.001971381 -0.000244374 2 H : -0.000001029 -0.000022580 0.000261368 3 C : 0.000693021 0.006999983 -0.001491929 4 C : 0.002965060 -0.024941352 0.001321865 5 C : -0.007654637 -0.023991420 0.001437858 6 C : 0.008208051 0.024527465 0.001434874 7 C : -0.003416844 0.025506455 0.001228668 8 C : 0.000174011 0.001434741 -0.008868262 9 H : -0.000378859 -0.004223941 0.004693380 10 H : -0.000738891 -0.007113746 0.002292561 11 H : 0.002774510 -0.004588949 -0.000666747 12 H : 0.003751549 0.003920964 -0.000175331 13 H : -0.002804226 0.004477915 -0.000605243 14 H : -0.003725448 -0.004027267 -0.000219763 Difference to translation invariance: : 0.0000337243 -0.0000703526 0.0003989245 Norm of the cartesian gradient ... 0.0543476664 RMS gradient ... 0.0083860270 MAX gradient ... 0.0255064547 ------- TIMINGS ------- Total SCF gradient time ... 3.898 sec One electron gradient .... 0.035 sec ( 0.9%) Prescreening matrices .... 0.076 sec ( 2.0%) RI-J Coulomb gradient .... 0.365 sec ( 9.4%) COSX gradient .... 1.697 sec ( 43.5%) XC gradient .... 1.044 sec ( 26.8%) CPCM gradient .... 0.291 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.2%) Potential .... 0.285 sec ( 7.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.957153652 Eh Current gradient norm .... 0.054347666 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.977833209 Lowest eigenvalues of augmented Hessian: -0.003335831 0.015716944 0.016429860 0.017296518 0.018382683 Length of the computed step .... 0.214131947 The final length of the internal step .... 0.214131947 Converting the step to cartesian space: Initial RMS(Int)= 0.0255936630 Transforming coordinates: Iter 0: RMS(Cart)= 0.0385498912 RMS(Int)= 0.0255992910 Iter 1: RMS(Cart)= 0.0009060387 RMS(Int)= 0.0005719237 Iter 2: RMS(Cart)= 0.0000368761 RMS(Int)= 0.0000267973 Iter 3: RMS(Cart)= 0.0000017766 RMS(Int)= 0.0000013425 Iter 4: RMS(Cart)= 0.0000000880 RMS(Int)= 0.0000000737 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0172762060 0.0000050000 NO RMS gradient 0.0035509286 0.0001000000 NO MAX gradient 0.0158559535 0.0003000000 NO RMS step 0.0255936630 0.0020000000 NO MAX step 0.0584462669 0.0040000000 NO ........................................................ Max(Bonds) 0.0188 Max(Angles) 2.28 Max(Dihed) 3.35 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0929 0.000110 -0.0002 1.0927 2. B(C 2,H 0) 1.1015 -0.000007 0.0001 1.1016 3. B(C 3,C 2) 1.4941 -0.000087 0.0005 1.4946 4. B(C 4,C 2) 1.4936 -0.000049 0.0004 1.4940 5. B(C 5,C 3) 1.3439 0.015856 -0.0188 1.3251 6. B(C 6,C 4) 1.3439 0.015827 -0.0188 1.3251 7. B(C 7,C 5) 1.4968 -0.000341 0.0001 1.4969 8. B(C 7,C 6) 1.4973 -0.000394 0.0002 1.4975 9. B(H 8,C 7) 1.0889 -0.001761 0.0035 1.0924 10. B(H 9,C 7) 1.0947 -0.003032 0.0058 1.1006 11. B(H 10,C 6) 1.0775 -0.004980 0.0087 1.0862 12. B(H 11,C 4) 1.0776 -0.004968 0.0087 1.0863 13. B(H 12,C 3) 1.0775 -0.004931 0.0086 1.0862 14. B(H 13,C 5) 1.0776 -0.005004 0.0087 1.0863 15. A(H 0,C 2,C 3) 108.62 -0.001399 0.14 108.76 16. A(H 0,C 2,C 4) 108.53 -0.001514 0.17 108.70 17. A(C 3,C 2,C 4) 112.29 0.005550 -0.56 111.73 18. A(H 1,C 2,C 4) 110.83 -0.002096 0.28 111.12 19. A(H 0,C 2,H 1) 105.48 0.001365 -0.33 105.15 20. A(H 1,C 2,C 3) 110.81 -0.002177 0.30 111.11 21. A(C 2,C 3,H 12) 119.91 0.003381 -0.91 119.00 22. A(C 2,C 3,C 5) 119.75 -0.002753 0.97 120.71 23. A(C 5,C 3,H 12) 120.34 -0.000625 -0.06 120.29 24. A(C 6,C 4,H 11) 120.34 -0.000622 -0.05 120.29 25. A(C 2,C 4,H 11) 119.89 0.003500 -0.94 118.95 26. A(C 2,C 4,C 6) 119.77 -0.002874 0.99 120.76 27. A(C 7,C 5,H 13) 119.82 0.003873 -0.95 118.87 28. A(C 3,C 5,H 13) 120.27 -0.000440 -0.04 120.24 29. A(C 3,C 5,C 7) 119.90 -0.003430 0.99 120.89 30. A(C 4,C 6,C 7) 119.88 -0.003295 0.97 120.85 31. A(C 7,C 6,H 10) 119.84 0.003747 -0.93 118.91 32. A(C 4,C 6,H 10) 120.27 -0.000450 -0.04 120.24 33. A(C 6,C 7,H 9) 107.96 -0.002288 0.47 108.43 34. A(C 5,C 7,H 9) 107.95 -0.002295 0.47 108.42 35. A(C 6,C 7,H 8) 109.60 -0.003306 0.89 110.49 36. A(C 5,C 7,H 8) 109.59 -0.003278 0.89 110.48 37. A(C 5,C 7,C 6) 111.96 0.006174 -0.54 111.41 38. A(H 8,C 7,H 9) 109.74 0.005150 -2.28 107.46 39. D(C 5,C 3,C 2,H 1) -155.88 -0.000942 2.31 -153.57 40. D(H 12,C 3,C 2,H 1) 23.58 -0.000483 1.59 25.17 41. D(C 5,C 3,C 2,C 4) -31.35 -0.001218 2.50 -28.84 42. D(H 12,C 3,C 2,H 0) -91.85 -0.000110 1.74 -90.11 43. D(H 12,C 3,C 2,C 4) 148.11 -0.000759 1.78 149.90 44. D(C 5,C 3,C 2,H 0) 88.69 -0.000568 2.46 91.15 45. D(H 11,C 4,C 2,C 3) -147.58 0.000903 -2.13 -149.71 46. D(C 6,C 4,C 2,H 0) -88.27 0.000645 -2.75 -91.02 47. D(H 11,C 4,C 2,H 0) 92.33 0.000192 -2.08 90.26 48. D(H 11,C 4,C 2,H 1) -23.06 0.000584 -1.93 -24.99 49. D(C 6,C 4,C 2,H 1) 156.34 0.001037 -2.61 153.73 50. D(C 6,C 4,C 2,C 3) 31.82 0.001356 -2.81 29.01 51. D(C 7,C 5,C 3,H 12) -179.98 -0.000548 1.00 -178.98 52. D(C 7,C 5,C 3,C 2) -0.52 -0.000066 0.28 -0.24 53. D(H 13,C 5,C 3,C 2) 178.97 0.000327 -0.36 178.60 54. D(H 13,C 5,C 3,H 12) -0.49 -0.000155 0.36 -0.13 55. D(H 10,C 6,C 4,H 11) -0.54 -0.000130 0.33 -0.21 56. D(H 10,C 6,C 4,C 2) -179.93 -0.000610 1.01 -178.93 57. D(C 7,C 6,C 4,H 11) 179.01 0.000260 -0.38 178.63 58. D(C 7,C 6,C 4,C 2) -0.38 -0.000220 0.29 -0.09 59. D(H 8,C 7,C 6,H 10) 26.40 0.001357 0.38 26.78 60. D(H 8,C 7,C 6,C 4) -153.16 0.000987 1.10 -152.06 61. D(C 5,C 7,C 6,H 10) 148.22 -0.000970 1.76 149.99 62. D(C 5,C 7,C 6,C 4) -31.33 -0.001340 2.48 -28.86 63. D(H 9,C 7,C 5,H 13) 93.63 0.001731 -2.71 90.92 64. D(H 9,C 7,C 5,C 3) -86.89 0.002100 -3.35 -90.23 65. D(H 8,C 7,C 5,H 13) -25.85 -0.001243 -0.76 -26.61 66. D(H 8,C 7,C 5,C 3) 153.63 -0.000874 -1.40 152.24 67. D(C 6,C 7,C 5,H 13) -147.68 0.001101 -2.14 -149.82 68. D(H 9,C 7,C 6,C 4) 87.35 -0.001974 3.04 90.39 69. D(C 6,C 7,C 5,C 3) 31.81 0.001469 -2.78 29.02 70. D(H 9,C 7,C 6,H 10) -93.09 -0.001605 2.33 -90.76 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H 0.000085 -0.016351 -1.671456 H -0.074688 -0.799594 -0.116612 C 0.018023 0.181865 -0.587989 C 1.320518 0.826328 -0.238574 C -1.141970 1.057420 -0.241746 C 1.443635 2.145715 -0.238822 C -1.018995 2.376770 -0.244990 C 0.285227 3.024921 -0.593487 H 0.375164 3.994286 -0.097871 H 0.305176 3.205731 -1.678908 H -1.862473 3.005595 0.024982 H -2.085774 0.595626 0.034061 H 2.162322 0.197468 0.036520 H 2.387141 2.607400 0.038292 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 0.000161 -0.030900 -3.158594 1 H 1.0000 0 1.008 -0.141140 -1.511014 -0.220365 2 C 6.0000 0 12.011 0.034058 0.343675 -1.111138 3 C 6.0000 0 12.011 2.495417 1.561534 -0.450840 4 C 6.0000 0 12.011 -2.158011 1.998234 -0.456834 5 C 6.0000 0 12.011 2.728075 4.054813 -0.451308 6 C 6.0000 0 12.011 -1.925622 4.491444 -0.462964 7 C 6.0000 0 12.011 0.539000 5.716272 -1.121528 8 H 1.0000 0 1.008 0.708958 7.548106 -0.184949 9 H 1.0000 0 1.008 0.576700 6.057954 -3.172675 10 H 1.0000 0 1.008 -3.519564 5.679752 0.047208 11 H 1.0000 0 1.008 -3.941541 1.125570 0.064366 12 H 1.0000 0 1.008 4.086196 0.373161 0.069013 13 H 1.0000 0 1.008 4.511043 4.927273 0.072362 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.742584244417 0.00000000 0.00000000 C 2 1 0 1.092727533809 37.60411592 0.00000000 C 3 2 1 1.494629380567 111.12289751 242.49242449 C 3 2 1 1.494009585695 111.13217410 117.44337183 C 4 3 2 1.325118476121 120.68007188 206.43272467 C 5 3 2 1.325072754481 120.72299469 153.73274248 C 6 4 3 1.496896892387 120.86088042 359.76392334 H 8 6 4 1.092425246353 110.48626198 152.23632405 H 8 6 4 1.100557806654 108.42982016 269.76922393 H 7 5 3 1.086167780121 120.24912660 181.08098327 H 5 3 2 1.086318615549 118.96547262 335.00462996 H 4 3 2 1.086174454931 119.00954978 25.17732324 H 6 4 3 1.086347054250 120.25151051 178.59749944 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.293006987234 0.00000000 0.00000000 C 2 1 0 2.064955777894 37.60411592 0.00000000 C 3 2 1 2.824440200984 111.12289751 242.49242449 C 3 2 1 2.823268958417 111.13217410 117.44337183 C 4 3 2 2.504111014869 120.68007188 206.43272467 C 5 3 2 2.504024613490 120.72299469 153.73274248 C 6 4 3 2.828725177329 120.86088042 359.76392334 H 8 6 4 2.064384537388 110.48626198 152.23632405 H 8 6 4 2.079752849125 108.42982016 269.76922393 H 7 5 3 2.052559639917 120.24912660 181.08098327 H 5 3 2 2.052844677569 118.96547262 335.00462996 H 4 3 2 2.052572253482 119.00954978 25.17732324 H 6 4 3 2.052898418924 120.25151051 178.59749944 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.977e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.014 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15178 ( 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 ... 15178 Total number of batches ... 240 Average number of points per batch ... 63 Average number of grid points per atom ... 1084 Average number of shells per batch ... 65.94 (67.28%) Average number of basis functions per batch ... 163.94 (70.06%) Average number of large shells per batch ... 52.19 (79.16%) Average number of large basis fcns per batch ... 127.42 (77.73%) Maximum spatial batch extension ... 19.27, 18.71, 16.98 au Average spatial batch extension ... 0.73, 0.72, 0.71 au Time for grid setup = 0.051 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5658 ( 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 ... 5658 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 404 Average number of shells per batch ... 70.38 (71.82%) Average number of basis functions per batch ... 178.69 (76.36%) Average number of large shells per batch ... 56.92 (80.87%) Average number of large basis fcns per batch ... 142.62 (79.81%) Maximum spatial batch extension ... 16.21, 14.63, 13.62 au Average spatial batch extension ... 0.74, 0.78, 0.72 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7225 ( 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 ... 7225 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 516 Average number of shells per batch ... 67.56 (68.94%) Average number of basis functions per batch ... 169.31 (72.36%) Average number of large shells per batch ... 55.50 (82.15%) Average number of large basis fcns per batch ... 136.25 (80.47%) Maximum spatial batch extension ... 18.42, 16.05, 14.57 au Average spatial batch extension ... 0.76, 0.78, 0.73 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13219 ( 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 ... 13219 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 944 Average number of shells per batch ... 66.71 (68.08%) Average number of basis functions per batch ... 166.36 (71.09%) Average number of large shells per batch ... 53.00 (79.44%) Average number of large basis fcns per batch ... 129.71 (77.97%) Maximum spatial batch extension ... 17.91, 18.21, 16.26 au Average spatial batch extension ... 0.75, 0.76, 0.71 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.217 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 425 GEPOL Volume ... 777.0141 GEPOL Surface-area ... 454.8727 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9568974551 0.000000000000 0.00057224 0.00001767 0.0040094 0.007355960 1 -232.9571664938 -0.000269038716 0.00106458 0.00003586 0.0036056 0.006616602 2 -232.9575801857 -0.000413691827 0.00162245 0.00005725 0.0028854 0.005336333 3 -232.9580692449 -0.000489059286 0.00235058 0.00008649 0.0017317 0.003210034 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.95834650 -0.0002772544 0.000097 0.000097 0.000059 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.95834664 -0.0000001424 0.000005 0.000021 0.000021 0.000001 6 -232.95834664 0.0000000032 0.000011 0.000019 0.000012 0.000000 7 -232.95834663 0.0000000053 0.000003 0.000006 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59097 ( 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 0.3 sec Total number of grid points ... 59097 Total number of batches ... 929 Average number of points per batch ... 63 Average number of grid points per atom ... 4221 Average number of shells per batch ... 60.63 (61.86%) Average number of basis functions per batch ... 149.93 (64.07%) Average number of large shells per batch ... 47.69 (78.66%) Average number of large basis fcns per batch ... 114.82 (76.58%) Maximum spatial batch extension ... 13.67, 15.29, 14.71 au Average spatial batch extension ... 0.40, 0.40, 0.41 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... -0.000885703 Integrated number of electrons ... 43.999972218 Previous integrated no of electrons ... 43.992505525 Old exchange energy = -3.943055499 Eh New exchange energy = -3.943037283 Eh Exchange energy change after final integration = 0.000018216 Eh Total energy after final integration = -232.959214119 Eh Final COS-X integration done in = 1.691 sec Total Energy : -232.95921412 Eh -6339.14249 eV Last Energy change ... 1.3912e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 14 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.959214119019 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000136295 0.001685769 -0.000472443 2 H : -0.000013287 -0.000386480 -0.000503140 3 C : 0.000465941 0.003923468 0.000148405 4 C : 0.000242342 0.000416723 -0.000609974 5 C : -0.000306597 0.000356287 -0.000829510 6 C : 0.000579415 -0.000738965 -0.000524656 7 C : -0.000573247 -0.000797441 -0.000340743 8 C : -0.000001598 0.000648137 -0.003042937 9 H : -0.000091010 -0.000808435 0.002410423 10 H : -0.000403104 -0.004229451 -0.000946419 11 H : -0.001037755 -0.000934681 0.001145439 12 H : -0.000785978 0.001075395 0.001339952 13 H : 0.001011917 0.000889849 0.001216382 14 H : 0.000799462 -0.001129269 0.001299105 Difference to translation invariance: : 0.0000227975 -0.0000290945 0.0002898838 Norm of the cartesian gradient ... 0.0084674633 RMS gradient ... 0.0013065580 MAX gradient ... 0.0042294510 ------- TIMINGS ------- Total SCF gradient time ... 3.899 sec One electron gradient .... 0.035 sec ( 0.9%) Prescreening matrices .... 0.079 sec ( 2.0%) RI-J Coulomb gradient .... 0.364 sec ( 9.3%) COSX gradient .... 1.714 sec ( 44.0%) XC gradient .... 1.073 sec ( 27.5%) CPCM gradient .... 0.288 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.2%) Potential .... 0.282 sec ( 7.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.959214119 Eh Current gradient norm .... 0.008467463 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.958661314 Lowest eigenvalues of augmented Hessian: -0.001469068 0.012572726 0.016429863 0.017294889 0.018381849 Length of the computed step .... 0.296819757 The final length of the internal step .... 0.296819757 Converting the step to cartesian space: Initial RMS(Int)= 0.0354767465 Transforming coordinates: Iter 0: RMS(Cart)= 0.0561015333 RMS(Int)= 0.0355022483 Iter 1: RMS(Cart)= 0.0015186585 RMS(Int)= 0.0009362718 Iter 2: RMS(Cart)= 0.0000751813 RMS(Int)= 0.0000561741 Iter 3: RMS(Cart)= 0.0000044815 RMS(Int)= 0.0000033128 Iter 4: RMS(Cart)= 0.0000002678 RMS(Int)= 0.0000002264 Iter 5: RMS(Cart)= 0.0000000171 RMS(Int)= 0.0000000141 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0020604670 0.0000050000 NO RMS gradient 0.0012980539 0.0001000000 NO MAX gradient 0.0040163363 0.0003000000 NO RMS step 0.0354767465 0.0020000000 NO MAX step 0.0736084007 0.0040000000 NO ........................................................ Max(Bonds) 0.0032 Max(Angles) 2.11 Max(Dihed) 4.22 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0927 0.000121 -0.0002 1.0925 2. B(C 2,H 0) 1.1016 0.000178 -0.0003 1.1013 3. B(C 3,C 2) 1.4946 -0.000219 0.0007 1.4954 4. B(C 4,C 2) 1.4940 -0.000220 0.0007 1.4947 5. B(C 5,C 3) 1.3251 -0.003993 -0.0026 1.3225 6. B(C 6,C 4) 1.3251 -0.004016 -0.0026 1.3225 7. B(C 7,C 5) 1.4969 0.000253 -0.0007 1.4962 8. B(C 7,C 6) 1.4975 0.000244 -0.0007 1.4968 9. B(H 8,C 7) 1.0924 0.000360 0.0010 1.0934 10. B(H 9,C 7) 1.1006 0.000253 0.0021 1.1026 11. B(H 10,C 6) 1.0862 0.000548 0.0032 1.0894 12. B(H 11,C 4) 1.0863 0.000561 0.0032 1.0895 13. B(H 12,C 3) 1.0862 0.000570 0.0031 1.0893 14. B(H 13,C 5) 1.0863 0.000539 0.0032 1.0896 15. A(H 0,C 2,C 3) 108.77 -0.000787 0.19 108.96 16. A(H 0,C 2,C 4) 108.71 -0.000861 0.23 108.93 17. A(C 3,C 2,C 4) 111.70 0.002892 -0.29 111.41 18. A(H 1,C 2,C 4) 111.13 -0.001049 0.10 111.23 19. A(H 0,C 2,H 1) 105.15 0.000714 -0.33 104.82 20. A(H 1,C 2,C 3) 111.12 -0.001065 0.10 111.23 21. A(C 2,C 3,H 12) 119.01 0.002183 -0.97 118.04 22. A(C 2,C 3,C 5) 120.68 -0.001436 1.01 121.69 23. A(C 5,C 3,H 12) 120.30 -0.000743 -0.05 120.25 24. A(C 6,C 4,H 11) 120.30 -0.000752 -0.04 120.26 25. A(C 2,C 4,H 11) 118.97 0.002285 -1.00 117.96 26. A(C 2,C 4,C 6) 120.72 -0.001531 1.04 121.76 27. A(C 7,C 5,H 13) 118.88 0.002386 -0.99 117.89 28. A(C 3,C 5,H 13) 120.25 -0.000755 -0.00 120.25 29. A(C 3,C 5,C 7) 120.86 -0.001628 0.99 121.85 30. A(C 4,C 6,C 7) 120.82 -0.001522 0.96 121.78 31. A(C 7,C 6,H 10) 118.92 0.002270 -0.96 117.96 32. A(C 4,C 6,H 10) 120.25 -0.000745 -0.01 120.24 33. A(C 6,C 7,H 9) 108.45 -0.001183 0.47 108.91 34. A(C 5,C 7,H 9) 108.43 -0.001197 0.47 108.90 35. A(C 6,C 7,H 8) 110.50 -0.001485 0.62 111.12 36. A(C 5,C 7,H 8) 110.49 -0.001490 0.62 111.11 37. A(C 5,C 7,C 6) 111.38 0.002679 -0.14 111.24 38. A(H 8,C 7,H 9) 107.47 0.002687 -2.11 105.36 39. D(C 5,C 3,C 2,H 1) -153.57 -0.000859 3.40 -150.17 40. D(H 12,C 3,C 2,H 1) 25.18 -0.000706 3.20 28.38 41. D(C 5,C 3,C 2,C 4) -28.84 -0.000876 3.39 -25.45 42. D(H 12,C 3,C 2,H 0) -90.11 -0.000511 3.42 -86.68 43. D(H 12,C 3,C 2,C 4) 149.91 -0.000724 3.19 153.10 44. D(C 5,C 3,C 2,H 0) 91.15 -0.000664 3.63 94.78 45. D(H 11,C 4,C 2,C 3) -149.72 0.000769 -3.43 -153.15 46. D(C 6,C 4,C 2,H 0) -91.01 0.000622 -3.64 -94.66 47. D(H 11,C 4,C 2,H 0) 90.26 0.000515 -3.65 86.61 48. D(H 11,C 4,C 2,H 1) -25.00 0.000743 -3.44 -28.43 49. D(C 6,C 4,C 2,H 1) 153.73 0.000850 -3.43 150.30 50. D(C 6,C 4,C 2,C 3) 29.01 0.000876 -3.43 25.58 51. D(C 7,C 5,C 3,H 12) -178.96 -0.000244 0.28 -178.69 52. D(C 7,C 5,C 3,C 2) -0.24 -0.000053 0.07 -0.17 53. D(H 13,C 5,C 3,C 2) 178.60 0.000108 0.02 178.62 54. D(H 13,C 5,C 3,H 12) -0.13 -0.000083 0.23 0.10 55. D(H 10,C 6,C 4,H 11) -0.21 -0.000014 0.26 0.05 56. D(H 10,C 6,C 4,C 2) -178.92 -0.000161 0.26 -178.66 57. D(C 7,C 6,C 4,H 11) 178.62 0.000187 -0.01 178.61 58. D(C 7,C 6,C 4,C 2) -0.09 0.000040 -0.01 -0.10 59. D(H 8,C 7,C 6,H 10) 26.78 0.000374 2.01 28.79 60. D(H 8,C 7,C 6,C 4) -152.06 0.000209 2.27 -149.79 61. D(C 5,C 7,C 6,H 10) 149.99 -0.000713 3.13 153.12 62. D(C 5,C 7,C 6,C 4) -28.85 -0.000878 3.39 -25.46 63. D(H 9,C 7,C 5,H 13) 90.92 0.001356 -4.18 86.74 64. D(H 9,C 7,C 5,C 3) -90.23 0.001479 -4.22 -94.45 65. D(H 8,C 7,C 5,H 13) -26.61 -0.000335 -2.27 -28.89 66. D(H 8,C 7,C 5,C 3) 152.24 -0.000211 -2.31 149.93 67. D(C 6,C 7,C 5,H 13) -149.83 0.000750 -3.39 -153.22 68. D(H 9,C 7,C 6,C 4) 90.39 -0.001492 4.18 94.57 69. D(C 6,C 7,C 5,C 3) 29.02 0.000873 -3.43 25.60 70. D(H 9,C 7,C 6,H 10) -90.76 -0.001327 3.92 -86.85 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.007247 -0.099259 -1.637854 H -0.074532 -0.795142 -0.046424 C 0.016008 0.160576 -0.567894 C 1.318476 0.826357 -0.257275 C -1.139861 1.057145 -0.260823 C 1.441135 2.143124 -0.256458 C -1.017077 2.373887 -0.262268 C 0.286727 3.041995 -0.569395 H 0.375171 3.995435 -0.041469 H 0.313603 3.298166 -1.641525 H -1.869208 3.005342 -0.013548 H -2.094249 0.594363 -0.011848 H 2.169590 0.195082 -0.004852 H 2.394854 2.606109 -0.004967 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.013696 -0.187573 -3.095095 1 H 1.0000 0 1.008 -0.140844 -1.502601 -0.087728 2 C 6.0000 0 12.011 0.030251 0.303445 -1.073165 3 C 6.0000 0 12.011 2.491558 1.561587 -0.486180 4 C 6.0000 0 12.011 -2.154026 1.997715 -0.492884 5 C 6.0000 0 12.011 2.723351 4.049917 -0.484634 6 C 6.0000 0 12.011 -1.921996 4.485995 -0.495614 7 C 6.0000 0 12.011 0.541836 5.748537 -1.076001 8 H 1.0000 0 1.008 0.708970 7.550278 -0.078364 9 H 1.0000 0 1.008 0.592623 6.232631 -3.102033 10 H 1.0000 0 1.008 -3.532292 5.679273 -0.025603 11 H 1.0000 0 1.008 -3.957556 1.123184 -0.022390 12 H 1.0000 0 1.008 4.099932 0.368651 -0.009169 13 H 1.0000 0 1.008 4.525618 4.924833 -0.009386 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.738226160523 0.00000000 0.00000000 C 2 1 0 1.092486521272 37.77295984 0.00000000 C 3 2 1 1.495382651820 111.25509084 242.36686253 C 3 2 1 1.494711905555 111.25911829 117.60206254 C 4 3 2 1.322468321428 121.61563340 209.84590937 C 5 3 2 1.322454369761 121.68260720 150.29023229 C 6 4 3 1.496180714829 121.76889751 359.83105103 H 8 6 4 1.093424183491 111.12896814 149.92150120 H 8 6 4 1.102637365473 108.91354938 265.55553161 H 7 5 3 1.089369459524 120.28305738 181.35879217 H 5 3 2 1.089500302783 118.00618651 331.56128168 H 4 3 2 1.089321408928 118.07649294 28.38489661 H 6 4 3 1.089578893733 120.29271149 178.61256224 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.284771402206 0.00000000 0.00000000 C 2 1 0 2.064500330204 37.77295984 0.00000000 C 3 2 1 2.825863677357 111.25509084 242.36686253 C 3 2 1 2.824596150611 111.25911829 117.60206254 C 4 3 2 2.499102948285 121.61563340 209.84590937 C 5 3 2 2.499076583457 121.68260720 150.29023229 C 6 4 3 2.827371797882 121.76889751 359.83105103 H 8 6 4 2.066272255004 111.12896814 149.92150120 H 8 6 4 2.083682645772 108.91354938 265.55553161 H 7 5 3 2.058609937158 120.28305738 181.35879217 H 5 3 2 2.058857195084 118.00618651 331.56128168 H 4 3 2 2.058519134691 118.07649294 28.38489661 H 6 4 3 2.059005710456 120.29271149 178.61256224 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.915e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.015 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15174 ( 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 ... 15174 Total number of batches ... 242 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 65.12 (66.45%) Average number of basis functions per batch ... 161.94 (69.20%) Average number of large shells per batch ... 51.50 (79.08%) Average number of large basis fcns per batch ... 124.75 (77.04%) Maximum spatial batch extension ... 19.27, 16.28, 16.88 au Average spatial batch extension ... 0.72, 0.74, 0.70 au Time for grid setup = 0.053 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5659 ( 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 ... 5659 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 404 Average number of shells per batch ... 69.15 (70.57%) Average number of basis functions per batch ... 174.54 (74.59%) Average number of large shells per batch ... 55.62 (80.42%) Average number of large basis fcns per batch ... 138.54 (79.37%) Maximum spatial batch extension ... 16.21, 14.78, 14.85 au Average spatial batch extension ... 0.84, 0.87, 0.84 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7234 ( 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 ... 7234 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 517 Average number of shells per batch ... 67.94 (69.32%) Average number of basis functions per batch ... 170.69 (72.94%) Average number of large shells per batch ... 56.00 (82.43%) Average number of large basis fcns per batch ... 138.25 (81.00%) Maximum spatial batch extension ... 18.42, 16.10, 15.69 au Average spatial batch extension ... 0.78, 0.81, 0.80 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13224 ( 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 ... 13224 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 65.71 (67.06%) Average number of basis functions per batch ... 162.71 (69.54%) Average number of large shells per batch ... 52.46 (79.84%) Average number of large basis fcns per batch ... 128.25 (78.82%) Maximum spatial batch extension ... 17.91, 18.77, 16.59 au Average spatial batch extension ... 0.76, 0.80, 0.80 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.217 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 431 GEPOL Volume ... 775.8895 GEPOL Surface-area ... 454.6455 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9570719558 0.000000000000 0.00072288 0.00001970 0.0052249 0.008012167 1 -232.9574564401 -0.000384484267 0.00087258 0.00003143 0.0047166 0.007239288 2 -232.9580873835 -0.000630943373 0.00138952 0.00004947 0.0037704 0.005793546 3 -232.9588078708 -0.000720487362 0.00207817 0.00007523 0.0022622 0.003476555 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.95921388 -0.0004060093 0.000021 0.000021 0.000041 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.95921386 0.0000000232 0.000013 0.000051 0.000033 0.000001 6 -232.95921385 0.0000000056 0.000025 0.000034 0.000013 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59083 ( 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 0.3 sec Total number of grid points ... 59083 Total number of batches ... 930 Average number of points per batch ... 63 Average number of grid points per atom ... 4220 Average number of shells per batch ... 60.33 (61.56%) Average number of basis functions per batch ... 148.84 (63.61%) Average number of large shells per batch ... 47.23 (78.28%) Average number of large basis fcns per batch ... 113.72 (76.40%) Maximum spatial batch extension ... 12.91, 14.93, 15.20 au Average spatial batch extension ... 0.39, 0.40, 0.40 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... -0.001062805 Integrated number of electrons ... 43.999928127 Previous integrated no of electrons ... 43.991560865 Old exchange energy = -3.942759401 Eh New exchange energy = -3.942739161 Eh Exchange energy change after final integration = 0.000020240 Eh Total energy after final integration = -232.960256424 Eh Final COS-X integration done in = 1.688 sec Total Energy : -232.96025642 Eh -6339.17085 eV Last Energy change ... -7.2120e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 13 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.960256423531 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000133321 0.001374790 -0.000450989 2 H : -0.000024314 -0.000444302 -0.001179239 3 C : 0.000015025 -0.000493863 0.000790654 4 C : -0.000794522 0.006873017 -0.001110435 5 C : 0.001987950 0.006448010 -0.001138938 6 C : -0.001971322 -0.007065833 -0.000922854 7 C : 0.000669774 -0.007484537 -0.000919025 8 C : 0.000111511 0.001684892 0.000458853 9 H : 0.000050732 0.000745769 -0.000196345 10 H : -0.000169668 -0.001701407 -0.001560357 11 H : -0.001857836 0.001007018 0.001635001 12 H : -0.002038995 -0.000629641 0.001570290 13 H : 0.001852963 -0.000977761 0.001664125 14 H : 0.002043221 0.000656494 0.001546219 Difference to translation invariance: : 0.0000078414 -0.0000073538 0.0001869606 Norm of the cartesian gradient ... 0.0158052008 RMS gradient ... 0.0024387954 MAX gradient ... 0.0074845369 ------- TIMINGS ------- Total SCF gradient time ... 3.918 sec One electron gradient .... 0.035 sec ( 0.9%) Prescreening matrices .... 0.077 sec ( 2.0%) RI-J Coulomb gradient .... 0.365 sec ( 9.3%) COSX gradient .... 1.716 sec ( 43.8%) XC gradient .... 1.085 sec ( 27.7%) CPCM gradient .... 0.291 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.2%) Potential .... 0.285 sec ( 7.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.960256424 Eh Current gradient norm .... 0.015805201 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.877250754 Lowest eigenvalues of augmented Hessian: -0.001889587 0.005607687 0.016429970 0.017297956 0.018386351 Length of the computed step .... 0.547200909 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001890 iter: 1 x= -0.003912 g= 103.559598 f(x)= 0.209429 iter: 2 x= -0.005681 g= 42.074691 f(x)= 0.074433 iter: 3 x= -0.006531 g= 22.786423 f(x)= 0.019371 iter: 4 x= -0.006662 g= 17.652171 f(x)= 0.002306 iter: 5 x= -0.006664 g= 17.004618 f(x)= 0.000043 iter: 6 x= -0.006664 g= 16.992498 f(x)= 0.000000 iter: 7 x= -0.006664 g= 16.992494 f(x)= 0.000000 The output lambda is .... -0.006664 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0358568583 Transforming coordinates: Iter 0: RMS(Cart)= 0.0560443342 RMS(Int)= 0.0359237180 Iter 1: RMS(Cart)= 0.0014323046 RMS(Int)= 0.0008859733 Iter 2: RMS(Cart)= 0.0000664479 RMS(Int)= 0.0000510845 Iter 3: RMS(Cart)= 0.0000037279 RMS(Int)= 0.0000027725 Iter 4: RMS(Cart)= 0.0000002095 RMS(Int)= 0.0000001786 Iter 5: RMS(Cart)= 0.0000000126 RMS(Int)= 0.0000000104 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010423045 0.0000050000 NO RMS gradient 0.0012784589 0.0001000000 NO MAX gradient 0.0061059005 0.0003000000 NO RMS step 0.0358568583 0.0020000000 NO MAX step 0.0724810337 0.0040000000 NO ........................................................ Max(Bonds) 0.0029 Max(Angles) 1.50 Max(Dihed) 4.15 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0925 -0.000178 0.0003 1.0928 2. B(C 2,H 0) 1.1013 0.000123 -0.0003 1.1010 3. B(C 3,C 2) 1.4954 0.000392 -0.0003 1.4950 4. B(C 4,C 2) 1.4947 0.000344 -0.0003 1.4944 5. B(C 5,C 3) 1.3225 -0.006100 0.0029 1.3253 6. B(C 6,C 4) 1.3225 -0.006106 0.0029 1.3254 7. B(C 7,C 5) 1.4962 0.000883 -0.0020 1.4942 8. B(C 7,C 6) 1.4969 0.000923 -0.0020 1.4949 9. B(H 8,C 7) 1.0934 0.000553 0.0002 1.0936 10. B(H 9,C 7) 1.1026 0.001132 -0.0001 1.1025 11. B(H 10,C 6) 1.0894 0.002409 -0.0008 1.0885 12. B(H 11,C 4) 1.0895 0.002409 -0.0008 1.0887 13. B(H 12,C 3) 1.0893 0.002397 -0.0008 1.0885 14. B(H 13,C 5) 1.0896 0.002420 -0.0008 1.0887 15. A(H 0,C 2,C 3) 108.98 -0.000161 0.21 109.19 16. A(H 0,C 2,C 4) 108.95 -0.000156 0.23 109.18 17. A(C 3,C 2,C 4) 111.33 0.000184 0.01 111.34 18. A(H 1,C 2,C 4) 111.26 -0.000017 -0.08 111.18 19. A(H 0,C 2,H 1) 104.81 0.000106 -0.28 104.53 20. A(H 1,C 2,C 3) 111.26 0.000028 -0.09 111.16 21. A(C 2,C 3,H 12) 118.08 0.000491 -0.71 117.37 22. A(C 2,C 3,C 5) 121.62 -0.000120 0.74 122.36 23. A(C 5,C 3,H 12) 120.29 -0.000370 -0.03 120.26 24. A(C 6,C 4,H 11) 120.30 -0.000366 -0.03 120.27 25. A(C 2,C 4,H 11) 118.01 0.000592 -0.74 117.26 26. A(C 2,C 4,C 6) 121.68 -0.000225 0.77 122.46 27. A(C 7,C 5,H 13) 117.93 0.000498 -0.71 117.22 28. A(C 3,C 5,H 13) 120.29 -0.000414 0.01 120.30 29. A(C 3,C 5,C 7) 121.77 -0.000084 0.70 122.47 30. A(C 4,C 6,C 7) 121.70 0.000026 0.67 122.37 31. A(C 7,C 6,H 10) 118.00 0.000393 -0.67 117.33 32. A(C 4,C 6,H 10) 120.28 -0.000418 0.00 120.29 33. A(C 6,C 7,H 9) 108.93 -0.000176 0.39 109.32 34. A(C 5,C 7,H 9) 108.91 -0.000149 0.38 109.29 35. A(C 6,C 7,H 8) 111.14 0.000071 0.24 111.38 36. A(C 5,C 7,H 8) 111.13 0.000030 0.25 111.38 37. A(C 5,C 7,C 6) 111.16 -0.000254 0.19 111.35 38. A(H 8,C 7,H 9) 105.36 0.000508 -1.50 103.86 39. D(C 5,C 3,C 2,H 1) -150.15 -0.000729 3.48 -146.68 40. D(H 12,C 3,C 2,H 1) 28.38 -0.000706 3.48 31.87 41. D(C 5,C 3,C 2,C 4) -25.43 -0.000593 3.30 -22.13 42. D(H 12,C 3,C 2,H 0) -86.69 -0.000755 3.74 -82.95 43. D(H 12,C 3,C 2,C 4) 153.11 -0.000570 3.31 156.42 44. D(C 5,C 3,C 2,H 0) 94.77 -0.000777 3.74 98.51 45. D(H 11,C 4,C 2,C 3) -153.16 0.000535 -3.36 -156.52 46. D(C 6,C 4,C 2,H 0) -94.65 0.000734 -3.67 -98.32 47. D(H 11,C 4,C 2,H 0) 86.62 0.000723 -3.78 82.84 48. D(H 11,C 4,C 2,H 1) -28.44 0.000696 -3.54 -31.98 49. D(C 6,C 4,C 2,H 1) 150.29 0.000707 -3.43 146.86 50. D(C 6,C 4,C 2,C 3) 25.57 0.000547 -3.25 22.32 51. D(C 7,C 5,C 3,H 12) -178.68 -0.000066 0.01 -178.66 52. D(C 7,C 5,C 3,C 2) -0.17 -0.000030 0.01 -0.16 53. D(H 13,C 5,C 3,C 2) 178.61 0.000035 0.04 178.65 54. D(H 13,C 5,C 3,H 12) 0.11 -0.000001 0.04 0.15 55. D(H 10,C 6,C 4,H 11) 0.06 0.000045 0.06 0.12 56. D(H 10,C 6,C 4,C 2) -178.64 0.000022 -0.04 -178.68 57. D(C 7,C 6,C 4,H 11) 178.61 0.000114 -0.00 178.61 58. D(C 7,C 6,C 4,C 2) -0.09 0.000091 -0.10 -0.20 59. D(H 8,C 7,C 6,H 10) 28.80 -0.000402 2.65 31.45 60. D(H 8,C 7,C 6,C 4) -149.78 -0.000459 2.70 -147.08 61. D(C 5,C 7,C 6,H 10) 153.14 -0.000498 3.28 156.42 62. D(C 5,C 7,C 6,C 4) -25.44 -0.000555 3.33 -22.11 63. D(H 9,C 7,C 5,H 13) 86.75 0.000926 -4.14 82.61 64. D(H 9,C 7,C 5,C 3) -94.44 0.000978 -4.10 -98.55 65. D(H 8,C 7,C 5,H 13) -28.89 0.000382 -2.69 -31.58 66. D(H 8,C 7,C 5,C 3) 149.92 0.000434 -2.65 147.27 67. D(C 6,C 7,C 5,H 13) -153.23 0.000454 -3.31 -156.54 68. D(H 9,C 7,C 6,C 4) 94.57 -0.001010 4.15 98.73 69. D(C 6,C 7,C 5,C 3) 25.58 0.000507 -3.28 22.31 70. D(H 9,C 7,C 6,H 10) -86.85 -0.000954 4.10 -82.75 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.014681 -0.176932 -1.600027 H -0.073506 -0.783721 0.024222 C 0.014374 0.143647 -0.547161 C 1.317653 0.824078 -0.275838 C -1.139121 1.055119 -0.278861 C 1.440234 2.143743 -0.273838 C -1.016266 2.374766 -0.280001 C 0.287906 3.055224 -0.545874 H 0.374197 3.987358 0.019510 H 0.321547 3.380918 -1.598646 H -1.874493 3.006831 -0.059014 H -2.099963 0.593023 -0.058821 H 2.175444 0.192594 -0.051795 H 2.400065 2.606532 -0.050455 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.027744 -0.334352 -3.023614 1 H 1.0000 0 1.008 -0.138907 -1.481019 0.045772 2 C 6.0000 0 12.011 0.027164 0.271454 -1.033984 3 C 6.0000 0 12.011 2.490004 1.557282 -0.521259 4 C 6.0000 0 12.011 -2.152627 1.993886 -0.526971 5 C 6.0000 0 12.011 2.721647 4.051088 -0.517479 6 C 6.0000 0 12.011 -1.920464 4.487657 -0.529125 7 C 6.0000 0 12.011 0.544064 5.773537 -1.031552 8 H 1.0000 0 1.008 0.707130 7.535014 0.036869 9 H 1.0000 0 1.008 0.607635 6.389009 -3.021004 10 H 1.0000 0 1.008 -3.542279 5.682087 -0.111520 11 H 1.0000 0 1.008 -3.968354 1.120651 -0.111156 12 H 1.0000 0 1.008 4.110993 0.363949 -0.097878 13 H 1.0000 0 1.008 4.535466 4.925632 -0.095347 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.734888746845 0.00000000 0.00000000 C 2 1 0 1.092800617613 37.90297690 0.00000000 C 3 2 1 1.495038036928 111.18872045 242.28832995 C 3 2 1 1.494428728812 111.20095969 117.70563738 C 4 3 2 1.325347242655 122.28118784 213.33454034 C 5 3 2 1.325353556348 122.38351888 146.84947919 C 6 4 3 1.494208742074 122.39763530 359.83150488 H 8 6 4 1.093607753444 111.40543475 147.26050116 H 8 6 4 1.102514139988 109.30019477 261.45296673 H 7 5 3 1.088529133984 120.32475767 181.32621516 H 5 3 2 1.088653645840 117.29965162 328.01860524 H 4 3 2 1.088472760633 117.40633649 31.87189182 H 6 4 3 1.088738077233 120.33763519 178.63917012 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.278464604359 0.00000000 0.00000000 C 2 1 0 2.065093886269 37.90297690 0.00000000 C 3 2 1 2.825212449588 111.18872045 242.28832995 C 3 2 1 2.824061024119 111.20095969 117.70563738 C 4 3 2 2.504543320966 122.28118784 213.33454034 C 5 3 2 2.504555252117 122.38351888 146.84947919 C 6 4 3 2.823645309431 122.39763530 359.83150488 H 8 6 4 2.066619151942 111.40543475 147.26050116 H 8 6 4 2.083449783354 109.30019477 261.45296673 H 7 5 3 2.057021952024 120.32475767 181.32621516 H 5 3 2 2.057257245333 117.29965162 328.01860524 H 4 3 2 2.056915421829 117.40633649 31.87189182 H 6 4 3 2.057416797542 120.33763519 178.63917012 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.703e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.014 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15175 ( 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 ... 15175 Total number of batches ... 242 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 65.22 (66.55%) Average number of basis functions per batch ... 161.59 (69.06%) Average number of large shells per batch ... 51.59 (79.11%) Average number of large basis fcns per batch ... 126.03 (77.99%) Maximum spatial batch extension ... 22.44, 20.00, 16.81 au Average spatial batch extension ... 0.75, 0.76, 0.75 au Time for grid setup = 0.053 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5660 ( 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 ... 5660 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 404 Average number of shells per batch ... 68.23 (69.62%) Average number of basis functions per batch ... 171.15 (73.14%) Average number of large shells per batch ... 54.62 (80.05%) Average number of large basis fcns per batch ... 134.46 (78.56%) Maximum spatial batch extension ... 16.21, 14.94, 13.35 au Average spatial batch extension ... 0.82, 0.79, 0.76 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7230 ( 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 ... 7230 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 516 Average number of shells per batch ... 68.31 (69.71%) Average number of basis functions per batch ... 171.81 (73.42%) Average number of large shells per batch ... 56.06 (82.07%) Average number of large basis fcns per batch ... 138.31 (80.50%) Maximum spatial batch extension ... 18.42, 16.16, 14.49 au Average spatial batch extension ... 0.76, 0.75, 0.70 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13224 ( 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 ... 13224 Total number of batches ... 213 Average number of points per batch ... 62 Average number of grid points per atom ... 945 Average number of shells per batch ... 65.54 (66.87%) Average number of basis functions per batch ... 162.11 (69.28%) Average number of large shells per batch ... 52.14 (79.56%) Average number of large basis fcns per batch ... 127.21 (78.48%) Maximum spatial batch extension ... 17.91, 15.62, 16.39 au Average spatial batch extension ... 0.75, 0.69, 0.74 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.220 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 419 GEPOL Volume ... 775.7122 GEPOL Surface-area ... 455.4295 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9579107800 0.000000000000 0.00061995 0.00001879 0.0053716 0.007792984 1 -232.9582883676 -0.000377587644 0.00082778 0.00003051 0.0048456 0.007041990 2 -232.9589087821 -0.000620414481 0.00131999 0.00004853 0.0038804 0.005637334 3 -232.9596176213 -0.000708839179 0.00196992 0.00007312 0.0023245 0.003382492 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.96001730 -0.0003996743 0.000061 0.000061 0.000038 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.96001728 0.0000000149 0.000006 0.000025 0.000039 0.000001 6 -232.96001728 -0.0000000023 0.000013 0.000022 0.000013 0.000000 7 -232.96001728 0.0000000018 0.000004 0.000009 0.000003 0.000000 8 -232.96001728 0.0000000032 0.000003 0.000005 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59071 ( 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 0.3 sec Total number of grid points ... 59071 Total number of batches ... 930 Average number of points per batch ... 63 Average number of grid points per atom ... 4219 Average number of shells per batch ... 60.13 (61.35%) Average number of basis functions per batch ... 148.31 (63.38%) Average number of large shells per batch ... 47.00 (78.17%) Average number of large basis fcns per batch ... 113.12 (76.27%) Maximum spatial batch extension ... 13.66, 15.26, 14.52 au Average spatial batch extension ... 0.39, 0.41, 0.41 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... -0.001053492 Integrated number of electrons ... 43.999948774 Previous integrated no of electrons ... 43.991996562 Old exchange energy = -3.942578321 Eh New exchange energy = -3.942560302 Eh Exchange energy change after final integration = 0.000018019 Eh Total energy after final integration = -232.961052755 Eh Final COS-X integration done in = 1.683 sec Total Energy : -232.96105275 Eh -6339.19252 eV Last Energy change ... -3.7040e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.961052754739 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000132917 0.001087410 -0.000336680 2 H : -0.000022386 -0.000442222 -0.001423695 3 C : -0.000330696 -0.003191652 0.000955095 4 C : -0.000693074 0.004780659 -0.000935487 5 C : 0.001563754 0.004458569 -0.000814662 6 C : -0.001718739 -0.004837831 -0.000801200 7 C : 0.000770444 -0.005174047 -0.000919232 8 C : 0.000209341 0.002013163 0.002061264 9 H : 0.000099477 0.001268418 -0.002017777 10 H : -0.000027764 -0.000128018 -0.000795447 11 H : -0.000849806 0.001349647 0.001377578 12 H : -0.001110790 -0.001122368 0.001250156 13 H : 0.000860042 -0.001261518 0.001385771 14 H : 0.001108843 0.001200631 0.001234502 Difference to translation invariance: : -0.0000084356 0.0000008436 0.0002201855 Norm of the cartesian gradient ... 0.0121976460 RMS gradient ... 0.0018821376 MAX gradient ... 0.0051740469 ------- TIMINGS ------- Total SCF gradient time ... 3.927 sec One electron gradient .... 0.035 sec ( 0.9%) Prescreening matrices .... 0.076 sec ( 1.9%) RI-J Coulomb gradient .... 0.373 sec ( 9.5%) COSX gradient .... 1.705 sec ( 43.4%) XC gradient .... 1.043 sec ( 26.5%) CPCM gradient .... 0.294 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.289 sec ( 7.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.961052755 Eh Current gradient norm .... 0.012197646 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.843810654 Lowest eigenvalues of augmented Hessian: -0.001794153 0.004070297 0.016429940 0.017297997 0.018390126 Length of the computed step .... 0.635973265 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001794 iter: 1 x= -0.003419 g= 193.490186 f(x)= 0.314462 iter: 2 x= -0.005079 g= 72.194090 f(x)= 0.119781 iter: 3 x= -0.006168 g= 33.951867 f(x)= 0.036988 iter: 4 x= -0.006468 g= 22.559302 f(x)= 0.006768 iter: 5 x= -0.006485 g= 20.342602 f(x)= 0.000340 iter: 6 x= -0.006485 g= 20.227764 f(x)= 0.000001 iter: 7 x= -0.006485 g= 20.227439 f(x)= 0.000000 iter: 8 x= -0.006485 g= 20.227439 f(x)= 0.000000 The output lambda is .... -0.006485 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0358568583 Transforming coordinates: Iter 0: RMS(Cart)= 0.0544680619 RMS(Int)= 0.0359309747 Iter 1: RMS(Cart)= 0.0013334472 RMS(Int)= 0.0008251182 Iter 2: RMS(Cart)= 0.0000565746 RMS(Int)= 0.0000443405 Iter 3: RMS(Cart)= 0.0000029109 RMS(Int)= 0.0000021544 Iter 4: RMS(Cart)= 0.0000001473 RMS(Int)= 0.0000001253 Iter 5: RMS(Cart)= 0.0000000080 RMS(Int)= 0.0000000066 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007963312 0.0000050000 NO RMS gradient 0.0008282464 0.0001000000 NO MAX gradient 0.0021692250 0.0003000000 NO RMS step 0.0358568583 0.0020000000 NO MAX step 0.0717096274 0.0040000000 NO ........................................................ Max(Bonds) 0.0024 Max(Angles) 0.81 Max(Dihed) 4.11 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0928 -0.000375 0.0009 1.0937 2. B(C 2,H 0) 1.1010 0.000016 -0.0002 1.1007 3. B(C 3,C 2) 1.4950 0.000600 -0.0012 1.4939 4. B(C 4,C 2) 1.4944 0.000532 -0.0010 1.4934 5. B(C 5,C 3) 1.3253 -0.002169 0.0024 1.3277 6. B(C 6,C 4) 1.3254 -0.002158 0.0024 1.3277 7. B(C 7,C 5) 1.4942 0.000726 -0.0022 1.4920 8. B(C 7,C 6) 1.4949 0.000801 -0.0024 1.4925 9. B(H 8,C 7) 1.0936 0.000037 0.0005 1.0941 10. B(H 9,C 7) 1.1025 0.000737 -0.0007 1.1018 11. B(H 10,C 6) 1.0885 0.001730 -0.0022 1.0864 12. B(H 11,C 4) 1.0887 0.001705 -0.0021 1.0865 13. B(H 12,C 3) 1.0885 0.001693 -0.0021 1.0864 14. B(H 13,C 5) 1.0887 0.001738 -0.0022 1.0866 15. A(H 0,C 2,C 3) 109.21 0.000296 0.18 109.40 16. A(H 0,C 2,C 4) 109.20 0.000347 0.18 109.39 17. A(C 3,C 2,C 4) 111.27 -0.001560 0.35 111.61 18. A(H 1,C 2,C 4) 111.20 0.000618 -0.24 110.96 19. A(H 0,C 2,H 1) 104.52 -0.000260 -0.24 104.28 20. A(H 1,C 2,C 3) 111.19 0.000653 -0.25 110.94 21. A(C 2,C 3,H 12) 117.41 -0.000781 -0.38 117.02 22. A(C 2,C 3,C 5) 122.28 0.000698 0.46 122.74 23. A(C 5,C 3,H 12) 120.30 0.000082 -0.07 120.22 24. A(C 6,C 4,H 11) 120.31 0.000116 -0.08 120.23 25. A(C 2,C 4,H 11) 117.30 -0.000737 -0.41 116.88 26. A(C 2,C 4,C 6) 122.38 0.000620 0.50 122.88 27. A(C 7,C 5,H 13) 117.25 -0.000905 -0.37 116.88 28. A(C 3,C 5,H 13) 120.34 0.000095 -0.06 120.28 29. A(C 3,C 5,C 7) 122.40 0.000810 0.43 122.83 30. A(C 4,C 6,C 7) 122.29 0.000882 0.39 122.69 31. A(C 7,C 6,H 10) 117.36 -0.000956 -0.33 117.03 32. A(C 4,C 6,H 10) 120.32 0.000074 -0.06 120.27 33. A(C 6,C 7,H 9) 109.33 0.000487 0.26 109.58 34. A(C 5,C 7,H 9) 109.30 0.000519 0.24 109.54 35. A(C 6,C 7,H 8) 111.40 0.000917 -0.11 111.29 36. A(C 5,C 7,H 8) 111.41 0.000892 -0.10 111.31 37. A(C 5,C 7,C 6) 111.27 -0.001834 0.48 111.75 38. A(H 8,C 7,H 9) 103.86 -0.000887 -0.81 103.04 39. D(C 5,C 3,C 2,H 1) -146.67 -0.000558 3.39 -143.27 40. D(H 12,C 3,C 2,H 1) 31.87 -0.000601 3.62 35.49 41. D(C 5,C 3,C 2,C 4) -22.12 -0.000422 3.15 -18.97 42. D(H 12,C 3,C 2,H 0) -82.96 -0.000828 3.94 -79.02 43. D(H 12,C 3,C 2,C 4) 156.42 -0.000465 3.37 159.79 44. D(C 5,C 3,C 2,H 0) 98.50 -0.000785 3.71 102.22 45. D(H 11,C 4,C 2,C 3) -156.52 0.000413 -3.33 -159.85 46. D(C 6,C 4,C 2,H 0) -98.32 0.000780 -3.67 -101.99 47. D(H 11,C 4,C 2,H 0) 82.85 0.000806 -3.89 78.96 48. D(H 11,C 4,C 2,H 1) -31.98 0.000569 -3.58 -35.56 49. D(C 6,C 4,C 2,H 1) 146.85 0.000543 -3.35 143.50 50. D(C 6,C 4,C 2,C 3) 22.31 0.000387 -3.10 19.21 51. D(C 7,C 5,C 3,H 12) -178.66 0.000056 -0.23 -178.89 52. D(C 7,C 5,C 3,C 2) -0.17 -0.000000 -0.01 -0.18 53. D(H 13,C 5,C 3,C 2) 178.64 -0.000012 0.15 178.79 54. D(H 13,C 5,C 3,H 12) 0.14 0.000044 -0.07 0.08 55. D(H 10,C 6,C 4,H 11) 0.12 0.000037 -0.03 0.10 56. D(H 10,C 6,C 4,C 2) -178.67 0.000073 -0.25 -178.92 57. D(C 7,C 6,C 4,H 11) 178.60 0.000002 0.15 178.76 58. D(C 7,C 6,C 4,C 2) -0.19 0.000038 -0.07 -0.26 59. D(H 8,C 7,C 6,H 10) 31.45 -0.000874 3.20 34.66 60. D(H 8,C 7,C 6,C 4) -147.07 -0.000854 3.02 -144.05 61. D(C 5,C 7,C 6,H 10) 156.43 -0.000396 3.35 159.77 62. D(C 5,C 7,C 6,C 4) -22.10 -0.000375 3.16 -18.94 63. D(H 9,C 7,C 5,H 13) 82.61 0.000565 -4.05 78.56 64. D(H 9,C 7,C 5,C 3) -98.55 0.000564 -3.88 -102.43 65. D(H 8,C 7,C 5,H 13) -31.58 0.000836 -3.14 -34.73 66. D(H 8,C 7,C 5,C 3) 147.26 0.000835 -2.98 144.28 67. D(C 6,C 7,C 5,H 13) -156.55 0.000343 -3.28 -159.83 68. D(H 9,C 7,C 6,C 4) 98.72 -0.000579 3.92 102.65 69. D(C 6,C 7,C 5,C 3) 22.29 0.000342 -3.11 19.18 70. D(H 9,C 7,C 6,H 10) -82.75 -0.000600 4.11 -78.64 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.021280 -0.244636 -1.559051 H -0.071587 -0.763329 0.093270 C 0.013490 0.134089 -0.526091 C 1.318737 0.822406 -0.293331 C -1.140123 1.054122 -0.295893 C 1.441268 2.144464 -0.290677 C -1.017293 2.376162 -0.297158 C 0.288488 3.062532 -0.523627 H 0.372196 3.968551 0.083933 H 0.328167 3.450002 -1.554272 H -1.881126 3.007134 -0.107796 H -2.106143 0.594088 -0.106894 H 2.182497 0.192154 -0.101299 H 2.406100 2.605441 -0.097714 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.040214 -0.462295 -2.946179 1 H 1.0000 0 1.008 -0.135280 -1.442483 0.176255 2 C 6.0000 0 12.011 0.025493 0.253392 -0.994169 3 C 6.0000 0 12.011 2.492051 1.554121 -0.554316 4 C 6.0000 0 12.011 -2.154520 1.992002 -0.559156 5 C 6.0000 0 12.011 2.723601 4.052449 -0.549301 6 C 6.0000 0 12.011 -1.922406 4.490296 -0.561546 7 C 6.0000 0 12.011 0.545162 5.787347 -0.989512 8 H 1.0000 0 1.008 0.703348 7.499474 0.158611 9 H 1.0000 0 1.008 0.620147 6.519559 -2.937149 10 H 1.0000 0 1.008 -3.554813 5.682660 -0.203705 11 H 1.0000 0 1.008 -3.980033 1.122663 -0.202001 12 H 1.0000 0 1.008 4.124321 0.363119 -0.191427 13 H 1.0000 0 1.008 4.546870 4.923570 -0.184652 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.732552453682 0.00000000 0.00000000 C 2 1 0 1.093712317361 38.00314997 0.00000000 C 3 2 1 1.493862212183 110.96508451 242.30437423 C 3 2 1 1.493410673312 110.98449310 117.69554161 C 4 3 2 1.327726785126 122.66601723 216.73980257 C 5 3 2 1.327734738495 122.80698420 143.48518613 C 6 4 3 1.491984404307 122.75784560 359.81676116 H 8 6 4 1.094078095536 111.33040997 144.27196403 H 8 6 4 1.101788062272 109.54961492 257.57107983 H 7 5 3 1.086365719534 120.30426332 181.07701729 H 5 3 2 1.086529200995 116.92128649 324.43719321 H 4 3 2 1.086358210994 117.06094186 35.49239386 H 6 4 3 1.086570812454 120.31408785 178.78837431 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.274049650112 0.00000000 0.00000000 C 2 1 0 2.066816749109 38.00314997 0.00000000 C 3 2 1 2.822990462839 110.96508451 242.30437423 C 3 2 1 2.822137178035 110.98449310 117.69554161 C 4 3 2 2.509040004559 122.66601723 216.73980257 C 5 3 2 2.509055034249 122.80698420 143.48518613 C 6 4 3 2.819441920221 122.75784560 359.81676116 H 8 6 4 2.067507969684 111.33040997 144.27196403 H 8 6 4 2.082077695318 109.54961492 257.57107983 H 7 5 3 2.052933691200 120.30426332 181.07701729 H 5 3 2 2.053242626389 116.92128649 324.43719321 H 4 3 2 2.052919502115 117.06094186 35.49239386 H 6 4 3 2.053321260651 120.31408785 178.78837431 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.341e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.015 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15185 ( 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 ... 15185 Total number of batches ... 242 Average number of points per batch ... 62 Average number of grid points per atom ... 1085 Average number of shells per batch ... 65.38 (66.71%) Average number of basis functions per batch ... 161.75 (69.12%) Average number of large shells per batch ... 51.47 (78.73%) Average number of large basis fcns per batch ... 125.59 (77.65%) Maximum spatial batch extension ... 21.95, 18.07, 18.25 au Average spatial batch extension ... 0.75, 0.74, 0.70 au Time for grid setup = 0.052 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5660 ( 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 ... 5660 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 404 Average number of shells per batch ... 68.77 (70.17%) Average number of basis functions per batch ... 172.92 (73.90%) Average number of large shells per batch ... 54.46 (79.19%) Average number of large basis fcns per batch ... 134.00 (77.49%) Maximum spatial batch extension ... 16.21, 14.89, 15.43 au Average spatial batch extension ... 0.87, 0.93, 0.89 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7226 ( 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 ... 7226 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 516 Average number of shells per batch ... 68.00 (69.39%) Average number of basis functions per batch ... 170.50 (72.86%) Average number of large shells per batch ... 55.25 (81.25%) Average number of large basis fcns per batch ... 136.75 (80.21%) Maximum spatial batch extension ... 15.61, 16.21, 16.48 au Average spatial batch extension ... 0.76, 0.86, 0.83 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13228 ( 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 ... 13228 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 66.14 (67.49%) Average number of basis functions per batch ... 163.50 (69.87%) Average number of large shells per batch ... 52.82 (79.86%) Average number of large basis fcns per batch ... 129.25 (79.05%) Maximum spatial batch extension ... 17.91, 17.29, 15.65 au Average spatial batch extension ... 0.67, 0.76, 0.62 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.217 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 423 GEPOL Volume ... 775.3589 GEPOL Surface-area ... 455.1288 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9588656757 0.000000000000 0.00047803 0.00001768 0.0055752 0.007588887 1 -232.9592315486 -0.000365872901 0.00093137 0.00003388 0.0050680 0.006858075 2 -232.9598336133 -0.000602064748 0.00143243 0.00005366 0.0040685 0.005490014 3 -232.9605215267 -0.000687913350 0.00224391 0.00008119 0.0024532 0.003294150 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.96090936 -0.0003878342 0.000058 0.000058 0.000055 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.96090930 0.0000000607 0.000006 0.000026 0.000041 0.000001 6 -232.96090930 -0.0000000021 0.000013 0.000023 0.000015 0.000000 7 -232.96090930 0.0000000027 0.000004 0.000009 0.000002 0.000000 8 -232.96090930 0.0000000045 0.000003 0.000004 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59072 ( 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 0.3 sec Total number of grid points ... 59072 Total number of batches ... 933 Average number of points per batch ... 63 Average number of grid points per atom ... 4219 Average number of shells per batch ... 59.96 (61.18%) Average number of basis functions per batch ... 147.42 (63.00%) Average number of large shells per batch ... 46.78 (78.02%) Average number of large basis fcns per batch ... 112.73 (76.47%) Maximum spatial batch extension ... 25.28, 17.91, 20.86 au Average spatial batch extension ... 0.40, 0.42, 0.43 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... -0.000826187 Integrated number of electrons ... 44.000003834 Previous integrated no of electrons ... 43.994034783 Old exchange energy = -3.942828994 Eh New exchange energy = -3.942816695 Eh Exchange energy change after final integration = 0.000012299 Eh Total energy after final integration = -232.961723186 Eh Final COS-X integration done in = 1.685 sec Total Energy : -232.96172319 Eh -6339.21077 eV Last Energy change ... -2.3422e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8052e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.961723185630 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000113609 0.000824211 -0.000244341 2 H : -0.000007725 -0.000401230 -0.001277351 3 C : -0.000466535 -0.003558151 0.000813939 4 C : 0.000048323 0.001748427 -0.000540127 5 C : 0.000325537 0.001713268 -0.000370311 6 C : -0.000533785 -0.001692354 -0.000501050 7 C : 0.000147999 -0.001752823 -0.000661766 8 C : 0.000208578 0.001060570 0.002317119 9 H : 0.000099123 0.001328086 -0.002692304 10 H : 0.000041001 0.000563115 0.000065791 11 H : 0.000489757 0.000812924 0.000939146 12 H : 0.000326225 -0.000845531 0.000837843 13 H : -0.000469745 -0.000735586 0.000923323 14 H : -0.000338533 0.000925645 0.000833948 Difference to translation invariance: : -0.0000161713 -0.0000094311 0.0004438583 Norm of the cartesian gradient ... 0.0072122617 RMS gradient ... 0.0011128761 MAX gradient ... 0.0035581510 ------- TIMINGS ------- Total SCF gradient time ... 3.933 sec One electron gradient .... 0.036 sec ( 0.9%) Prescreening matrices .... 0.076 sec ( 1.9%) RI-J Coulomb gradient .... 0.366 sec ( 9.3%) COSX gradient .... 1.707 sec ( 43.4%) XC gradient .... 1.061 sec ( 27.0%) CPCM gradient .... 0.287 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.281 sec ( 7.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.961723186 Eh Current gradient norm .... 0.007212262 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.829860376 Lowest eigenvalues of augmented Hessian: -0.001665123 0.003354389 0.016429911 0.017296295 0.018388308 Length of the computed step .... 0.672367452 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001665 iter: 1 x= -0.003052 g= 261.144214 f(x)= 0.362078 iter: 2 x= -0.004532 g= 94.991361 f(x)= 0.140594 iter: 3 x= -0.005597 g= 42.697856 f(x)= 0.045496 iter: 4 x= -0.005947 g= 26.766914 f(x)= 0.009365 iter: 5 x= -0.005974 g= 23.299674 f(x)= 0.000625 iter: 6 x= -0.005974 g= 23.059081 f(x)= 0.000003 iter: 7 x= -0.005974 g= 23.057831 f(x)= 0.000000 iter: 8 x= -0.005974 g= 23.057831 f(x)= 0.000000 The output lambda is .... -0.005974 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0358568583 Transforming coordinates: Iter 0: RMS(Cart)= 0.0535829465 RMS(Int)= 0.0359167214 Iter 1: RMS(Cart)= 0.0012936707 RMS(Int)= 0.0007979876 Iter 2: RMS(Cart)= 0.0000524611 RMS(Int)= 0.0000412686 Iter 3: RMS(Cart)= 0.0000025962 RMS(Int)= 0.0000018771 Iter 4: RMS(Cart)= 0.0000001210 RMS(Int)= 0.0000001016 Iter 5: RMS(Cart)= 0.0000000062 RMS(Int)= 0.0000000050 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006704309 0.0000050000 NO RMS gradient 0.0007076784 0.0001000000 NO MAX gradient 0.0019330846 0.0003000000 NO RMS step 0.0358568583 0.0020000000 NO MAX step 0.0694794655 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.61 Max(Dihed) 3.98 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0937 -0.000411 0.0014 1.0951 2. B(C 2,H 0) 1.1007 -0.000031 -0.0002 1.1006 3. B(C 3,C 2) 1.4939 0.000462 -0.0016 1.4923 4. B(C 4,C 2) 1.4934 0.000397 -0.0013 1.4921 5. B(C 5,C 3) 1.3277 0.000622 0.0011 1.3289 6. B(C 6,C 4) 1.3277 0.000634 0.0011 1.3289 7. B(C 7,C 5) 1.4920 0.000202 -0.0017 1.4903 8. B(C 7,C 6) 1.4925 0.000285 -0.0020 1.4905 9. B(H 8,C 7) 1.0941 -0.000406 0.0011 1.0952 10. B(H 9,C 7) 1.1018 0.000170 -0.0007 1.1011 11. B(H 10,C 6) 1.0864 0.000240 -0.0016 1.0848 12. B(H 11,C 4) 1.0865 0.000207 -0.0015 1.0850 13. B(H 12,C 3) 1.0864 0.000212 -0.0015 1.0849 14. B(H 13,C 5) 1.0866 0.000236 -0.0015 1.0850 15. A(H 0,C 2,C 3) 109.41 0.000445 0.14 109.55 16. A(H 0,C 2,C 4) 109.40 0.000504 0.12 109.53 17. A(C 3,C 2,C 4) 111.53 -0.001933 0.57 112.10 18. A(H 1,C 2,C 4) 110.98 0.000742 -0.33 110.65 19. A(H 0,C 2,H 1) 104.28 -0.000348 -0.21 104.07 20. A(H 1,C 2,C 3) 110.97 0.000720 -0.32 110.64 21. A(C 2,C 3,H 12) 117.06 -0.001237 -0.11 116.95 22. A(C 2,C 3,C 5) 122.67 0.000841 0.25 122.92 23. A(C 5,C 3,H 12) 120.26 0.000395 -0.13 120.13 24. A(C 6,C 4,H 11) 120.26 0.000437 -0.14 120.12 25. A(C 2,C 4,H 11) 116.92 -0.001261 -0.13 116.79 26. A(C 2,C 4,C 6) 122.81 0.000824 0.28 123.09 27. A(C 7,C 5,H 13) 116.92 -0.001405 -0.09 116.83 28. A(C 3,C 5,H 13) 120.31 0.000456 -0.15 120.16 29. A(C 3,C 5,C 7) 122.76 0.000948 0.24 123.00 30. A(C 4,C 6,C 7) 122.62 0.000957 0.21 122.83 31. A(C 7,C 6,H 10) 117.07 -0.001378 -0.07 117.00 32. A(C 4,C 6,H 10) 120.30 0.000420 -0.14 120.16 33. A(C 6,C 7,H 9) 109.58 0.000680 0.12 109.71 34. A(C 5,C 7,H 9) 109.55 0.000700 0.11 109.66 35. A(C 6,C 7,H 8) 111.32 0.001017 -0.35 110.97 36. A(C 5,C 7,H 8) 111.33 0.001046 -0.36 110.97 37. A(C 5,C 7,C 6) 111.67 -0.001928 0.61 112.29 38. A(H 8,C 7,H 9) 103.03 -0.001425 -0.19 102.84 39. D(C 5,C 3,C 2,H 1) -143.26 -0.000429 3.31 -139.95 40. D(H 12,C 3,C 2,H 1) 35.49 -0.000478 3.63 39.12 41. D(C 5,C 3,C 2,C 4) -18.96 -0.000348 3.06 -15.91 42. D(H 12,C 3,C 2,H 0) -79.03 -0.000721 3.98 -75.05 43. D(H 12,C 3,C 2,C 4) 159.79 -0.000397 3.37 163.16 44. D(C 5,C 3,C 2,H 0) 102.22 -0.000672 3.67 105.88 45. D(H 11,C 4,C 2,C 3) -159.85 0.000364 -3.31 -163.16 46. D(C 6,C 4,C 2,H 0) -101.98 0.000704 -3.68 -105.67 47. D(H 11,C 4,C 2,H 0) 78.97 0.000723 -3.93 75.04 48. D(H 11,C 4,C 2,H 1) -35.56 0.000432 -3.56 -39.12 49. D(C 6,C 4,C 2,H 1) 143.49 0.000414 -3.32 140.17 50. D(C 6,C 4,C 2,C 3) 19.20 0.000346 -3.07 16.13 51. D(C 7,C 5,C 3,H 12) -178.90 0.000083 -0.32 -179.22 52. D(C 7,C 5,C 3,C 2) -0.18 0.000013 0.00 -0.18 53. D(H 13,C 5,C 3,C 2) 178.79 -0.000022 0.23 179.02 54. D(H 13,C 5,C 3,H 12) 0.07 0.000048 -0.09 -0.01 55. D(H 10,C 6,C 4,H 11) 0.09 0.000009 -0.06 0.04 56. D(H 10,C 6,C 4,C 2) -178.92 0.000043 -0.31 -179.23 57. D(C 7,C 6,C 4,H 11) 178.76 -0.000063 0.27 179.03 58. D(C 7,C 6,C 4,C 2) -0.26 -0.000029 0.02 -0.24 59. D(H 8,C 7,C 6,H 10) 34.66 -0.001049 3.63 38.28 60. D(H 8,C 7,C 6,C 4) -144.04 -0.001001 3.30 -140.74 61. D(C 5,C 7,C 6,H 10) 159.78 -0.000359 3.36 163.14 62. D(C 5,C 7,C 6,C 4) -18.93 -0.000310 3.04 -15.89 63. D(H 9,C 7,C 5,H 13) 78.57 0.000265 -3.90 74.67 64. D(H 9,C 7,C 5,C 3) -102.43 0.000248 -3.67 -106.10 65. D(H 8,C 7,C 5,H 13) -34.73 0.001002 -3.54 -38.27 66. D(H 8,C 7,C 5,C 3) 144.27 0.000985 -3.31 140.96 67. D(C 6,C 7,C 5,H 13) -159.84 0.000328 -3.28 -163.12 68. D(H 9,C 7,C 6,C 4) 102.65 -0.000237 3.66 106.30 69. D(C 6,C 7,C 5,C 3) 19.16 0.000311 -3.05 16.12 70. D(H 9,C 7,C 6,H 10) -78.65 -0.000285 3.98 -74.67 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.026966 -0.304270 -1.515397 H -0.069136 -0.735653 0.160440 C 0.013237 0.130201 -0.504995 C 1.321223 0.821652 -0.310199 C -1.142414 1.054188 -0.312791 C 1.443758 2.144865 -0.307640 C -1.019701 2.377389 -0.313957 C 0.288632 3.066046 -0.502766 H 0.369519 3.940863 0.151137 H 0.333513 3.508597 -1.510028 H -1.889728 3.006155 -0.157393 H -2.113857 0.597065 -0.155740 H 2.191197 0.193363 -0.151046 H 2.414114 2.602719 -0.146223 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.050959 -0.574987 -2.863686 1 H 1.0000 0 1.008 -0.130648 -1.390183 0.303187 2 C 6.0000 0 12.011 0.025015 0.246044 -0.954303 3 C 6.0000 0 12.011 2.496749 1.552698 -0.586191 4 C 6.0000 0 12.011 -2.158849 1.992126 -0.591090 5 C 6.0000 0 12.011 2.728308 4.053207 -0.581355 6 C 6.0000 0 12.011 -1.926956 4.492615 -0.593293 7 C 6.0000 0 12.011 0.545435 5.793988 -0.950090 8 H 1.0000 0 1.008 0.698289 7.447151 0.285607 9 H 1.0000 0 1.008 0.630247 6.630287 -2.853540 10 H 1.0000 0 1.008 -3.571069 5.680809 -0.297430 11 H 1.0000 0 1.008 -3.994611 1.128290 -0.294306 12 H 1.0000 0 1.008 4.140762 0.365403 -0.285435 13 H 1.0000 0 1.008 4.562014 4.918427 -0.276322 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.730982157254 0.00000000 0.00000000 C 2 1 0 1.095121880559 38.08008979 0.00000000 C 3 2 1 1.492272389332 110.66847188 242.39653211 C 3 2 1 1.492053524775 110.67646403 117.58315728 C 4 3 2 1.328876587153 122.85082930 220.06192219 C 5 3 2 1.328880089418 123.02397442 140.15950153 C 6 4 3 1.490291122109 122.94017287 359.81911495 H 8 6 4 1.095187329706 110.99723624 140.95268733 H 8 6 4 1.101110003716 109.67051865 253.89934325 H 7 5 3 1.084806612034 120.19519561 180.77096234 H 5 3 2 1.085047475903 116.82032772 320.87209201 H 4 3 2 1.084865049254 116.98066009 39.12372278 H 6 4 3 1.085023443054 120.19400378 179.02112270 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.271082219913 0.00000000 0.00000000 C 2 1 0 2.069480437521 38.08008979 0.00000000 C 3 2 1 2.819986133050 110.66847188 242.39653211 C 3 2 1 2.819572538977 110.67646403 117.58315728 C 4 3 2 2.511212815499 122.85082930 220.06192219 C 5 3 2 2.511219433822 123.02397442 140.15950153 C 6 4 3 2.816242080600 122.94017287 359.81911495 H 8 6 4 2.069604118486 110.99723624 140.95268733 H 8 6 4 2.080796350344 109.67051865 253.89934325 H 7 5 3 2.049987405011 120.19519561 180.77096234 H 5 3 2 2.050442571759 116.82032772 320.87209201 H 4 3 2 2.050097835354 116.98066009 39.12372278 H 6 4 3 2.050397156256 120.19400378 179.02112270 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.906e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.015 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15173 ( 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 ... 15173 Total number of batches ... 244 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 65.69 (67.03%) Average number of basis functions per batch ... 162.88 (69.60%) Average number of large shells per batch ... 51.84 (78.92%) Average number of large basis fcns per batch ... 126.84 (77.88%) Maximum spatial batch extension ... 21.96, 18.75, 17.85 au Average spatial batch extension ... 0.69, 0.75, 0.64 au Time for grid setup = 0.053 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5662 ( 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 ... 5662 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 404 Average number of shells per batch ... 69.08 (70.49%) Average number of basis functions per batch ... 172.92 (73.90%) Average number of large shells per batch ... 55.46 (80.29%) Average number of large basis fcns per batch ... 136.54 (78.96%) Maximum spatial batch extension ... 13.43, 15.19, 13.62 au Average spatial batch extension ... 0.74, 0.79, 0.74 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7224 ( 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 ... 7224 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 516 Average number of shells per batch ... 68.19 (69.58%) Average number of basis functions per batch ... 170.81 (73.00%) Average number of large shells per batch ... 54.44 (79.84%) Average number of large basis fcns per batch ... 134.19 (78.56%) Maximum spatial batch extension ... 13.24, 16.27, 16.32 au Average spatial batch extension ... 0.72, 0.85, 0.83 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13211 ( 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 ... 13211 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 944 Average number of shells per batch ... 64.96 (66.29%) Average number of basis functions per batch ... 160.54 (68.61%) Average number of large shells per batch ... 52.07 (80.15%) Average number of large basis fcns per batch ... 126.21 (78.62%) Maximum spatial batch extension ... 21.07, 17.94, 16.18 au Average spatial batch extension ... 0.76, 0.78, 0.67 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.233 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 415 GEPOL Volume ... 775.0221 GEPOL Surface-area ... 454.9355 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9598949690 0.000000000000 0.00044412 0.00001827 0.0057562 0.007483352 1 -232.9602541645 -0.000359195518 0.00113393 0.00003763 0.0052333 0.006763300 2 -232.9608462469 -0.000592082351 0.00176028 0.00005956 0.0042005 0.005413330 3 -232.9615224772 -0.000676230364 0.00278796 0.00009074 0.0025312 0.003247878 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.96190356 -0.0003810824 0.000048 0.000048 0.000055 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.96190344 0.0000001219 0.000009 0.000038 0.000048 0.000001 6 -232.96190344 -0.0000000005 0.000019 0.000029 0.000013 0.000000 7 -232.96190344 -0.0000000013 0.000003 0.000006 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59085 ( 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 0.3 sec Total number of grid points ... 59085 Total number of batches ... 931 Average number of points per batch ... 63 Average number of grid points per atom ... 4220 Average number of shells per batch ... 60.02 (61.24%) Average number of basis functions per batch ... 147.59 (63.07%) Average number of large shells per batch ... 46.45 (77.39%) Average number of large basis fcns per batch ... 111.62 (75.63%) Maximum spatial batch extension ... 15.89, 15.98, 13.51 au Average spatial batch extension ... 0.38, 0.41, 0.40 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... -0.000434971 Integrated number of electrons ... 44.000025152 Previous integrated no of electrons ... 43.997208610 Old exchange energy = -3.943127439 Eh New exchange energy = -3.943123575 Eh Exchange energy change after final integration = 0.000003865 Eh Total energy after final integration = -232.962334542 Eh Final COS-X integration done in = 1.699 sec Total Energy : -232.96233454 Eh -6339.22740 eV Last Energy change ... 3.4957e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3307e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 14 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.962334542123 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000072405 0.000630483 -0.000180838 2 H : -0.000006984 -0.000386879 -0.000885143 3 C : -0.000405772 -0.002233805 0.000482592 4 C : 0.000674143 -0.000527770 -0.000215305 5 C : -0.000673378 -0.000298926 -0.000081545 6 C : 0.000537083 0.000631414 -0.000235024 7 C : -0.000484075 0.000845668 -0.000366526 8 C : 0.000127049 -0.000492532 0.001689854 9 H : 0.000085267 0.001185512 -0.002318335 10 H : 0.000062585 0.000570241 0.000478575 11 H : 0.001229196 0.000141475 0.000627194 12 H : 0.001185994 -0.000350125 0.000571529 13 H : -0.001210637 -0.000122558 0.000590359 14 H : -0.001203828 0.000382848 0.000580058 Difference to translation invariance: : -0.0000109516 -0.0000249548 0.0007374457 Norm of the cartesian gradient ... 0.0052832279 RMS gradient ... 0.0008152198 MAX gradient ... 0.0023183351 ------- TIMINGS ------- Total SCF gradient time ... 4.015 sec One electron gradient .... 0.035 sec ( 0.9%) Prescreening matrices .... 0.076 sec ( 1.9%) RI-J Coulomb gradient .... 0.360 sec ( 9.0%) COSX gradient .... 1.723 sec ( 42.9%) XC gradient .... 1.050 sec ( 26.2%) CPCM gradient .... 0.285 sec ( 7.1%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.279 sec ( 7.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.962334542 Eh Current gradient norm .... 0.005283228 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.829858769 Lowest eigenvalues of augmented Hessian: -0.001441962 0.002935271 0.016429880 0.017293764 0.018383367 Length of the computed step .... 0.672371635 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001442 iter: 1 x= -0.002651 g= 299.464790 f(x)= 0.362084 iter: 2 x= -0.003942 g= 108.930471 f(x)= 0.140597 iter: 3 x= -0.004871 g= 48.963715 f(x)= 0.045497 iter: 4 x= -0.005176 g= 30.695391 f(x)= 0.009365 iter: 5 x= -0.005199 g= 26.719577 f(x)= 0.000625 iter: 6 x= -0.005200 g= 26.443715 f(x)= 0.000003 iter: 7 x= -0.005200 g= 26.442283 f(x)= 0.000000 iter: 8 x= -0.005200 g= 26.442283 f(x)= 0.000000 The output lambda is .... -0.005200 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0358568583 Transforming coordinates: Iter 0: RMS(Cart)= 0.0533072168 RMS(Int)= 0.0358874132 Iter 1: RMS(Cart)= 0.0012903388 RMS(Int)= 0.0007943667 Iter 2: RMS(Cart)= 0.0000527964 RMS(Int)= 0.0000410792 Iter 3: RMS(Cart)= 0.0000026434 RMS(Int)= 0.0000018769 Iter 4: RMS(Cart)= 0.0000001221 RMS(Int)= 0.0000001013 Iter 5: RMS(Cart)= 0.0000000065 RMS(Int)= 0.0000000050 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006113565 0.0000050000 NO RMS gradient 0.0006290321 0.0001000000 NO MAX gradient 0.0016508830 0.0003000000 NO RMS step 0.0358568583 0.0020000000 NO MAX step 0.0681205870 0.0040000000 NO ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.58 Max(Dihed) 3.90 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0951 -0.000263 0.0015 1.0966 2. B(C 2,H 0) 1.1006 -0.000040 -0.0001 1.1005 3. B(C 3,C 2) 1.4923 0.000190 -0.0016 1.4907 4. B(C 4,C 2) 1.4921 0.000136 -0.0013 1.4908 5. B(C 5,C 3) 1.3289 0.001646 -0.0002 1.3286 6. B(C 6,C 4) 1.3289 0.001651 -0.0002 1.3286 7. B(C 7,C 5) 1.4903 -0.000249 -0.0008 1.4895 8. B(C 7,C 6) 1.4905 -0.000185 -0.0011 1.4894 9. B(H 8,C 7) 1.0952 -0.000463 0.0015 1.0967 10. B(H 9,C 7) 1.1011 -0.000155 -0.0004 1.1008 11. B(H 10,C 6) 1.0848 -0.000821 0.0000 1.0849 12. B(H 11,C 4) 1.0850 -0.000840 0.0001 1.0852 13. B(H 12,C 3) 1.0849 -0.000822 0.0001 1.0849 14. B(H 13,C 5) 1.0850 -0.000835 0.0001 1.0851 15. A(H 0,C 2,C 3) 109.56 0.000316 0.11 109.67 16. A(H 0,C 2,C 4) 109.54 0.000353 0.09 109.63 17. A(C 3,C 2,C 4) 112.03 -0.001248 0.58 112.61 18. A(H 1,C 2,C 4) 110.68 0.000490 -0.34 110.34 19. A(H 0,C 2,H 1) 104.06 -0.000233 -0.19 103.87 20. A(H 1,C 2,C 3) 110.67 0.000413 -0.29 110.37 21. A(C 2,C 3,H 12) 116.98 -0.000995 0.03 117.01 22. A(C 2,C 3,C 5) 122.85 0.000486 0.17 123.03 23. A(C 5,C 3,H 12) 120.16 0.000508 -0.20 119.97 24. A(C 6,C 4,H 11) 120.15 0.000543 -0.21 119.94 25. A(C 2,C 4,H 11) 116.82 -0.001081 0.03 116.85 26. A(C 2,C 4,C 6) 123.02 0.000538 0.19 123.21 27. A(C 7,C 5,H 13) 116.86 -0.001130 0.05 116.91 28. A(C 3,C 5,H 13) 120.19 0.000579 -0.24 119.95 29. A(C 3,C 5,C 7) 122.94 0.000551 0.19 123.13 30. A(C 4,C 6,C 7) 122.77 0.000495 0.18 122.95 31. A(C 7,C 6,H 10) 117.03 -0.001032 0.05 117.08 32. A(C 4,C 6,H 10) 120.20 0.000537 -0.22 119.97 33. A(C 6,C 7,H 9) 109.72 0.000487 0.04 109.76 34. A(C 5,C 7,H 9) 109.67 0.000488 0.03 109.71 35. A(C 6,C 7,H 8) 110.99 0.000618 -0.42 110.57 36. A(C 5,C 7,H 8) 111.00 0.000703 -0.46 110.53 37. A(C 5,C 7,C 6) 112.22 -0.001032 0.53 112.76 38. A(H 8,C 7,H 9) 102.83 -0.001250 0.24 103.08 39. D(C 5,C 3,C 2,H 1) -139.94 -0.000366 3.29 -136.65 40. D(H 12,C 3,C 2,H 1) 39.12 -0.000388 3.57 42.69 41. D(C 5,C 3,C 2,C 4) -15.90 -0.000330 3.06 -12.84 42. D(H 12,C 3,C 2,H 0) -75.06 -0.000518 3.90 -71.15 43. D(H 12,C 3,C 2,C 4) 163.16 -0.000352 3.34 166.50 44. D(C 5,C 3,C 2,H 0) 105.88 -0.000496 3.62 109.50 45. D(H 11,C 4,C 2,C 3) -163.16 0.000347 -3.31 -166.47 46. D(C 6,C 4,C 2,H 0) -105.67 0.000542 -3.70 -109.37 47. D(H 11,C 4,C 2,H 0) 75.05 0.000534 -3.88 71.16 48. D(H 11,C 4,C 2,H 1) -39.13 0.000339 -3.52 -42.65 49. D(C 6,C 4,C 2,H 1) 140.16 0.000347 -3.34 136.82 50. D(C 6,C 4,C 2,C 3) 16.12 0.000355 -3.13 13.00 51. D(C 7,C 5,C 3,H 12) -179.21 0.000045 -0.26 -179.48 52. D(C 7,C 5,C 3,C 2) -0.18 0.000009 0.03 -0.15 53. D(H 13,C 5,C 3,C 2) 179.02 -0.000010 0.24 179.26 54. D(H 13,C 5,C 3,H 12) -0.01 0.000026 -0.05 -0.06 55. D(H 10,C 6,C 4,H 11) 0.04 -0.000012 -0.05 -0.02 56. D(H 10,C 6,C 4,C 2) -179.23 -0.000009 -0.24 -179.47 57. D(C 7,C 6,C 4,H 11) 179.03 -0.000064 0.29 179.32 58. D(C 7,C 6,C 4,C 2) -0.24 -0.000061 0.11 -0.13 59. D(H 8,C 7,C 6,H 10) 38.29 -0.000971 3.87 42.16 60. D(H 8,C 7,C 6,C 4) -140.73 -0.000935 3.53 -137.20 61. D(C 5,C 7,C 6,H 10) 163.13 -0.000348 3.35 166.48 62. D(C 5,C 7,C 6,C 4) -15.88 -0.000312 3.01 -12.87 63. D(H 9,C 7,C 5,H 13) 74.67 0.000079 -3.74 70.94 64. D(H 9,C 7,C 5,C 3) -106.10 0.000073 -3.53 -109.63 65. D(H 8,C 7,C 5,H 13) -38.27 0.000920 -3.79 -42.06 66. D(H 8,C 7,C 5,C 3) 140.95 0.000914 -3.58 137.37 67. D(C 6,C 7,C 5,H 13) -163.12 0.000344 -3.29 -166.41 68. D(H 9,C 7,C 6,C 4) 106.30 -0.000047 3.46 109.76 69. D(C 6,C 7,C 5,C 3) 16.11 0.000338 -3.08 13.03 70. D(H 9,C 7,C 6,H 10) -74.68 -0.000083 3.79 -70.89 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.031980 -0.359399 -1.469186 H -0.066489 -0.703194 0.225714 C 0.013326 0.128971 -0.484051 C 1.323857 0.821840 -0.327106 C -1.144802 1.054966 -0.330231 C 1.446417 2.144815 -0.325272 C -1.022269 2.377947 -0.330900 C 0.288602 3.068564 -0.482859 H 0.366575 3.907176 0.219592 H 0.338007 3.561792 -1.465687 H -1.899402 3.004092 -0.206484 H -2.122533 0.601174 -0.204889 H 2.200667 0.195669 -0.199771 H 2.423416 2.598766 -0.195469 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.060434 -0.679165 -2.776358 1 H 1.0000 0 1.008 -0.125647 -1.328844 0.426538 2 C 6.0000 0 12.011 0.025182 0.243719 -0.914724 3 C 6.0000 0 12.011 2.501726 1.553053 -0.618141 4 C 6.0000 0 12.011 -2.163362 1.993596 -0.624047 5 C 6.0000 0 12.011 2.733332 4.053114 -0.614675 6 C 6.0000 0 12.011 -1.931808 4.493668 -0.625311 7 C 6.0000 0 12.011 0.545379 5.798746 -0.912471 8 H 1.0000 0 1.008 0.692726 7.383493 0.414968 9 H 1.0000 0 1.008 0.638740 6.730812 -2.769747 10 H 1.0000 0 1.008 -3.589350 5.676911 -0.390199 11 H 1.0000 0 1.008 -4.011005 1.136054 -0.387184 12 H 1.0000 0 1.008 4.158658 0.369761 -0.377513 13 H 1.0000 0 1.008 4.579592 4.910956 -0.369383 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.729760281952 0.00000000 0.00000000 C 2 1 0 1.096646995811 38.14583782 0.00000000 C 3 2 1 1.490701609691 110.39818181 242.49682352 C 3 2 1 1.490767204681 110.36662769 117.44091944 C 4 3 2 1.328641252446 122.95999307 223.35967707 C 5 3 2 1.328643295240 123.14830636 136.81569563 C 7 5 3 1.489438145628 122.88260225 359.86127184 H 8 7 5 1.096716562128 110.59621975 222.81567779 H 8 7 5 1.100756882414 109.77697745 109.75141433 H 7 5 3 1.084850606298 120.00583922 180.52912262 H 5 3 2 1.085170436711 116.87966376 317.34744617 H 4 3 2 1.084942908443 117.03842859 42.70033399 H 6 4 3 1.085101954410 119.98573870 179.26431951 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.268773210224 0.00000000 0.00000000 C 2 1 0 2.072362487670 38.14583782 0.00000000 C 3 2 1 2.817017789712 110.39818181 242.49682352 C 3 2 1 2.817141746279 110.36662769 117.44091944 C 4 3 2 2.510768097352 122.95999307 223.35967707 C 5 3 2 2.510771957674 123.14830636 136.81569563 C 7 5 3 2.814630188653 122.88260225 359.86127184 H 8 7 5 2.072493948958 110.59621975 222.81567779 H 8 7 5 2.080129047791 109.77697745 109.75141433 H 7 5 3 2.050070542121 120.00583922 180.52912262 H 5 3 2 2.050674934011 116.87966376 317.34744617 H 4 3 2 2.050244967898 117.03842859 42.70033399 H 6 4 3 2.050545521218 119.98573870 179.26431951 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.478e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.015 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15140 ( 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 ... 15140 Total number of batches ... 243 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 64.62 (65.94%) Average number of basis functions per batch ... 159.62 (68.22%) Average number of large shells per batch ... 50.88 (78.72%) Average number of large basis fcns per batch ... 123.25 (77.21%) Maximum spatial batch extension ... 21.96, 19.15, 15.10 au Average spatial batch extension ... 0.75, 0.76, 0.65 au Time for grid setup = 0.053 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5649 ( 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 ... 5649 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 404 Average number of shells per batch ... 69.69 (71.11%) Average number of basis functions per batch ... 174.46 (74.56%) Average number of large shells per batch ... 56.62 (81.24%) Average number of large basis fcns per batch ... 140.00 (80.25%) Maximum spatial batch extension ... 11.91, 15.08, 13.62 au Average spatial batch extension ... 0.76, 0.80, 0.73 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7210 ( 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 ... 7210 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 515 Average number of shells per batch ... 68.12 (69.52%) Average number of basis functions per batch ... 171.00 (73.08%) Average number of large shells per batch ... 55.31 (81.19%) Average number of large basis fcns per batch ... 136.19 (79.64%) Maximum spatial batch extension ... 13.23, 16.34, 16.16 au Average spatial batch extension ... 0.72, 0.83, 0.85 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13183 ( 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 ... 13183 Total number of batches ... 216 Average number of points per batch ... 61 Average number of grid points per atom ... 942 Average number of shells per batch ... 65.25 (66.58%) Average number of basis functions per batch ... 160.82 (68.73%) Average number of large shells per batch ... 51.50 (78.93%) Average number of large basis fcns per batch ... 125.00 (77.73%) Maximum spatial batch extension ... 20.92, 17.94, 15.34 au Average spatial batch extension ... 0.81, 0.74, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.217 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 413 GEPOL Volume ... 774.8114 GEPOL Surface-area ... 454.7766 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9608513074 0.000000000000 0.00054407 0.00002070 0.0057798 0.007472773 1 -232.9612088149 -0.000357507505 0.00126120 0.00004049 0.0052553 0.006753967 2 -232.9617986374 -0.000589822475 0.00195469 0.00006408 0.0042175 0.005405278 3 -232.9624720133 -0.000673375896 0.00313099 0.00009777 0.0025403 0.003243026 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.96285136 -0.0003793511 0.000030 0.000030 0.000058 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.96285122 0.0000001419 0.000010 0.000040 0.000051 0.000001 6 -232.96285122 0.0000000060 0.000020 0.000028 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59106 ( 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 0.3 sec Total number of grid points ... 59106 Total number of batches ... 930 Average number of points per batch ... 63 Average number of grid points per atom ... 4222 Average number of shells per batch ... 59.78 (61.00%) Average number of basis functions per batch ... 146.90 (62.78%) Average number of large shells per batch ... 46.32 (77.49%) Average number of large basis fcns per batch ... 110.95 (75.53%) Maximum spatial batch extension ... 15.90, 15.88, 13.56 au Average spatial batch extension ... 0.39, 0.43, 0.40 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000002710 Integrated number of electrons ... 44.000016647 Previous integrated no of electrons ... 44.000674802 Old exchange energy = -3.943253984 Eh New exchange energy = -3.943258712 Eh Exchange energy change after final integration = -0.000004728 Eh Total energy after final integration = -232.962853242 Eh Final COS-X integration done in = 1.673 sec Total Energy : -232.96285324 Eh -6339.24152 eV Last Energy change ... -7.2398e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 13 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.962853242170 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000013274 0.000455709 -0.000160519 2 H : -0.000038471 -0.000399691 -0.000475678 3 C : -0.000227520 -0.000387538 0.000152704 4 C : 0.000666792 -0.001019510 -0.000074867 5 C : -0.000747711 -0.000693184 -0.000002965 6 C : 0.000736845 0.001085121 -0.000067079 7 C : -0.000572111 0.001409902 -0.000138804 8 C : 0.000023486 -0.001631942 0.000746955 9 H : 0.000091287 0.000951363 -0.001347027 10 H : 0.000066337 0.000280783 0.000334390 11 H : 0.000975880 -0.000132551 0.000506903 12 H : 0.000975835 -0.000051213 0.000486670 13 H : -0.000976387 0.000090476 0.000466765 14 H : -0.000989282 0.000019544 0.000502917 Difference to translation invariance: : -0.0000017476 -0.0000227346 0.0009303666 Norm of the cartesian gradient ... 0.0042906377 RMS gradient ... 0.0006620598 MAX gradient ... 0.0016319423 ------- TIMINGS ------- Total SCF gradient time ... 3.891 sec One electron gradient .... 0.036 sec ( 0.9%) Prescreening matrices .... 0.077 sec ( 2.0%) RI-J Coulomb gradient .... 0.362 sec ( 9.3%) COSX gradient .... 1.690 sec ( 43.4%) XC gradient .... 1.077 sec ( 27.7%) CPCM gradient .... 0.284 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.279 sec ( 7.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.962853242 Eh Current gradient norm .... 0.004290638 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.842127960 Lowest eigenvalues of augmented Hessian: -0.001096867 0.002569482 0.016429881 0.017290520 0.018380051 Length of the computed step .... 0.640375076 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001097 iter: 1 x= -0.002112 g= 315.180938 f(x)= 0.320080 iter: 2 x= -0.003155 g= 117.239413 f(x)= 0.122207 iter: 3 x= -0.003847 g= 54.840233 f(x)= 0.037955 iter: 4 x= -0.004042 g= 36.195452 f(x)= 0.007046 iter: 5 x= -0.004053 g= 32.516392 f(x)= 0.000367 iter: 6 x= -0.004053 g= 32.318887 f(x)= 0.000001 iter: 7 x= -0.004053 g= 32.318286 f(x)= 0.000000 iter: 8 x= -0.004053 g= 32.318286 f(x)= 0.000000 The output lambda is .... -0.004053 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0358568583 Transforming coordinates: Iter 0: RMS(Cart)= 0.0533758476 RMS(Int)= 0.0358622846 Iter 1: RMS(Cart)= 0.0013001116 RMS(Int)= 0.0007942998 Iter 2: RMS(Cart)= 0.0000539883 RMS(Int)= 0.0000411098 Iter 3: RMS(Cart)= 0.0000027132 RMS(Int)= 0.0000018926 Iter 4: RMS(Cart)= 0.0000001256 RMS(Int)= 0.0000001020 Iter 5: RMS(Cart)= 0.0000000067 RMS(Int)= 0.0000000051 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005187000 0.0000050000 NO RMS gradient 0.0003975026 0.0001000000 NO MAX gradient 0.0010091442 0.0003000000 NO RMS step 0.0358568583 0.0020000000 NO MAX step 0.0674927352 0.0040000000 NO ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.38 Max(Dihed) 3.87 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0966 -0.000045 0.0012 1.0978 2. B(C 2,H 0) 1.1005 -0.000002 -0.0002 1.1003 3. B(C 3,C 2) 1.4907 -0.000048 -0.0012 1.4895 4. B(C 4,C 2) 1.4908 -0.000079 -0.0009 1.4899 5. B(C 5,C 3) 1.3286 0.001009 -0.0007 1.3280 6. B(C 6,C 4) 1.3286 0.001007 -0.0007 1.3280 7. B(C 7,C 5) 1.4895 -0.000378 -0.0001 1.4894 8. B(C 7,C 6) 1.4894 -0.000351 -0.0004 1.4890 9. B(H 8,C 7) 1.0967 -0.000172 0.0013 1.0980 10. B(H 9,C 7) 1.1008 -0.000108 -0.0002 1.1005 11. B(H 10,C 6) 1.0849 -0.000815 0.0010 1.0859 12. B(H 11,C 4) 1.0852 -0.000809 0.0010 1.0862 13. B(H 12,C 3) 1.0849 -0.000796 0.0010 1.0859 14. B(H 13,C 5) 1.0851 -0.000828 0.0010 1.0862 15. A(H 0,C 2,C 3) 109.68 0.000088 0.11 109.78 16. A(H 0,C 2,C 4) 109.64 0.000094 0.09 109.73 17. A(C 3,C 2,C 4) 112.54 -0.000249 0.38 112.93 18. A(H 1,C 2,C 4) 110.37 0.000126 -0.26 110.11 19. A(H 0,C 2,H 1) 103.86 -0.000080 -0.17 103.70 20. A(H 1,C 2,C 3) 110.40 0.000039 -0.20 110.20 21. A(C 2,C 3,H 12) 117.04 -0.000423 -0.01 117.03 22. A(C 2,C 3,C 5) 122.96 0.000012 0.23 123.19 23. A(C 5,C 3,H 12) 120.00 0.000411 -0.22 119.78 24. A(C 6,C 4,H 11) 119.97 0.000437 -0.24 119.73 25. A(C 2,C 4,H 11) 116.88 -0.000548 0.02 116.90 26. A(C 2,C 4,C 6) 123.15 0.000111 0.22 123.37 27. A(C 7,C 5,H 13) 116.94 -0.000492 0.01 116.95 28. A(C 3,C 5,H 13) 119.99 0.000450 -0.26 119.72 29. A(C 3,C 5,C 7) 123.07 0.000043 0.25 123.33 30. A(C 4,C 6,C 7) 122.88 -0.000054 0.26 123.14 31. A(C 7,C 6,H 10) 117.11 -0.000357 -0.02 117.09 32. A(C 4,C 6,H 10) 120.01 0.000412 -0.24 119.77 33. A(C 6,C 7,H 9) 109.78 0.000170 0.04 109.82 34. A(C 5,C 7,H 9) 109.72 0.000158 0.04 109.76 35. A(C 6,C 7,H 8) 110.60 0.000126 -0.32 110.27 36. A(C 5,C 7,H 8) 110.56 0.000220 -0.38 110.18 37. A(C 5,C 7,C 6) 112.69 -0.000011 0.30 112.99 38. A(H 8,C 7,H 9) 103.07 -0.000717 0.31 103.37 39. D(C 5,C 3,C 2,H 1) -136.64 -0.000340 3.33 -133.31 40. D(H 12,C 3,C 2,H 1) 42.70 -0.000335 3.53 46.23 41. D(C 5,C 3,C 2,C 4) -12.83 -0.000327 3.13 -9.71 42. D(H 12,C 3,C 2,H 0) -71.16 -0.000310 3.78 -67.38 43. D(H 12,C 3,C 2,C 4) 166.51 -0.000323 3.32 169.83 44. D(C 5,C 3,C 2,H 0) 109.50 -0.000315 3.58 113.08 45. D(H 11,C 4,C 2,C 3) -166.48 0.000334 -3.33 -169.81 46. D(C 6,C 4,C 2,H 0) -109.37 0.000351 -3.70 -113.06 47. D(H 11,C 4,C 2,H 0) 71.17 0.000325 -3.80 67.37 48. D(H 11,C 4,C 2,H 1) -42.65 0.000299 -3.50 -46.15 49. D(C 6,C 4,C 2,H 1) 136.82 0.000325 -3.40 133.41 50. D(C 6,C 4,C 2,C 3) 12.99 0.000360 -3.23 9.76 51. D(C 7,C 5,C 3,H 12) -179.47 -0.000007 -0.14 -179.61 52. D(C 7,C 5,C 3,C 2) -0.15 -0.000008 0.07 -0.08 53. D(H 13,C 5,C 3,C 2) 179.26 0.000003 0.20 179.47 54. D(H 13,C 5,C 3,H 12) -0.06 0.000004 0.00 -0.06 55. D(H 10,C 6,C 4,H 11) -0.02 -0.000016 -0.03 -0.05 56. D(H 10,C 6,C 4,C 2) -179.47 -0.000037 -0.13 -179.60 57. D(C 7,C 6,C 4,H 11) 179.31 -0.000025 0.23 179.55 58. D(C 7,C 6,C 4,C 2) -0.14 -0.000047 0.13 -0.01 59. D(H 8,C 7,C 6,H 10) 42.17 -0.000715 3.87 46.03 60. D(H 8,C 7,C 6,C 4) -137.18 -0.000710 3.62 -133.57 61. D(C 5,C 7,C 6,H 10) 166.48 -0.000338 3.36 169.84 62. D(C 5,C 7,C 6,C 4) -12.87 -0.000333 3.11 -9.76 63. D(H 9,C 7,C 5,H 13) 70.95 0.000024 -3.64 67.30 64. D(H 9,C 7,C 5,C 3) -109.62 0.000040 -3.51 -113.14 65. D(H 8,C 7,C 5,H 13) -42.07 0.000675 -3.82 -45.88 66. D(H 8,C 7,C 5,C 3) 137.36 0.000691 -3.69 133.67 67. D(C 6,C 7,C 5,H 13) -166.40 0.000350 -3.34 -169.74 68. D(H 9,C 7,C 6,C 4) 109.75 -0.000014 3.40 113.16 69. D(C 6,C 7,C 5,C 3) 13.02 0.000366 -3.21 9.81 70. D(H 9,C 7,C 6,H 10) -70.90 -0.000019 3.65 -67.24 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.036690 -0.413610 -1.420138 H -0.063845 -0.668787 0.289193 C 0.013369 0.127036 -0.463120 C 1.325255 0.822386 -0.344429 C -1.146053 1.055610 -0.348409 C 1.447847 2.144683 -0.343689 C -1.023604 2.377931 -0.348332 C 0.288657 3.072238 -0.462840 H 0.363633 3.871246 0.286596 H 0.342270 3.614556 -1.418990 H -1.907423 3.001819 -0.255043 H -2.129921 0.605042 -0.254355 H 2.208517 0.198099 -0.247672 H 2.431379 2.594930 -0.245370 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.069334 -0.781610 -2.683672 1 H 1.0000 0 1.008 -0.120649 -1.263824 0.546495 2 C 6.0000 0 12.011 0.025263 0.240064 -0.875169 3 C 6.0000 0 12.011 2.504368 1.554085 -0.650876 4 C 6.0000 0 12.011 -2.165726 1.994814 -0.658398 5 C 6.0000 0 12.011 2.736035 4.052863 -0.649478 6 C 6.0000 0 12.011 -1.934332 4.493638 -0.658252 7 C 6.0000 0 12.011 0.545482 5.805689 -0.874642 8 H 1.0000 0 1.008 0.687167 7.315594 0.541587 9 H 1.0000 0 1.008 0.646796 6.830521 -2.681503 10 H 1.0000 0 1.008 -3.604507 5.672616 -0.481962 11 H 1.0000 0 1.008 -4.024967 1.143364 -0.480661 12 H 1.0000 0 1.008 4.173493 0.374354 -0.468033 13 H 1.0000 0 1.008 4.594640 4.903707 -0.463682 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.728486509259 0.00000000 0.00000000 C 2 1 0 1.097848128349 38.20639871 0.00000000 C 3 2 1 1.489511463129 110.22713326 242.52788017 C 3 2 1 1.489854256894 110.13948955 117.36417660 C 4 3 2 1.327967365560 123.10594634 226.69868359 C 5 3 2 1.327977696694 123.28868638 133.40452766 C 7 5 3 1.489027841567 123.06240135 0.00000000 H 8 7 5 1.098038638689 110.30320334 226.44445773 H 8 7 5 1.100548077068 109.84725370 113.14840117 H 7 5 3 1.085852392067 119.80619389 180.39761947 H 5 3 2 1.086210670971 116.93762328 313.83726685 H 4 3 2 1.085932162756 117.07127862 46.23561629 H 6 4 3 1.086150436220 119.76268849 179.47065044 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.266366128677 0.00000000 0.00000000 C 2 1 0 2.074632299218 38.20639871 0.00000000 C 3 2 1 2.814768738650 110.22713326 242.52788017 C 3 2 1 2.815416524987 110.13948955 117.36417660 C 4 3 2 2.509494635693 123.10594634 226.69868359 C 5 3 2 2.509514158708 123.28868638 133.40452766 C 7 5 3 2.813854826346 123.06240135 0.00000000 H 8 7 5 2.074992311586 110.30320334 226.44445773 H 8 7 5 2.079734462872 109.84725370 113.14840117 H 7 5 3 2.051963642871 119.80619389 180.39761947 H 5 3 2 2.052640691877 116.93762328 313.83726685 H 4 3 2 2.052114387625 117.07127862 46.23561629 H 6 4 3 2.052526864695 119.76268849 179.47065044 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.128e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.015 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15127 ( 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 ... 15127 Total number of batches ... 242 Average number of points per batch ... 62 Average number of grid points per atom ... 1080 Average number of shells per batch ... 64.59 (65.91%) Average number of basis functions per batch ... 159.59 (68.20%) Average number of large shells per batch ... 50.91 (78.81%) Average number of large basis fcns per batch ... 123.41 (77.33%) Maximum spatial batch extension ... 21.96, 19.80, 19.57 au Average spatial batch extension ... 0.75, 0.74, 0.70 au Time for grid setup = 0.053 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5637 ( 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 ... 5637 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 403 Average number of shells per batch ... 69.62 (71.04%) Average number of basis functions per batch ... 174.85 (74.72%) Average number of large shells per batch ... 55.85 (80.22%) Average number of large basis fcns per batch ... 138.00 (78.93%) Maximum spatial batch extension ... 11.22, 15.08, 14.84 au Average spatial batch extension ... 0.82, 0.88, 0.84 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7199 ( 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 ... 7199 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 514 Average number of shells per batch ... 68.62 (70.03%) Average number of basis functions per batch ... 172.88 (73.88%) Average number of large shells per batch ... 54.38 (79.23%) Average number of large basis fcns per batch ... 132.38 (76.57%) Maximum spatial batch extension ... 15.58, 16.40, 16.01 au Average spatial batch extension ... 0.87, 0.87, 0.87 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13176 ( 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 ... 13176 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 941 Average number of shells per batch ... 64.71 (66.03%) Average number of basis functions per batch ... 159.43 (68.13%) Average number of large shells per batch ... 51.39 (79.42%) Average number of large basis fcns per batch ... 125.18 (78.52%) Maximum spatial batch extension ... 20.25, 16.01, 17.00 au Average spatial batch extension ... 0.79, 0.62, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.226 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 410 GEPOL Volume ... 775.0520 GEPOL Surface-area ... 455.0488 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9615610494 0.000000000000 0.00075526 0.00002437 0.0058407 0.007542835 1 -232.9619224413 -0.000361391980 0.00113783 0.00004087 0.0052708 0.006816839 2 -232.9625184717 -0.000596030412 0.00177168 0.00006495 0.0042148 0.005455462 3 -232.9631988724 -0.000680400684 0.00285054 0.00009864 0.0025302 0.003273359 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.96358215 -0.0003832822 0.000038 0.000038 0.000068 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.96358204 0.0000001126 0.000010 0.000039 0.000068 0.000001 6 -232.96358204 0.0000000028 0.000020 0.000031 0.000013 0.000000 7 -232.96358204 -0.0000000051 0.000003 0.000008 0.000004 0.000000 8 -232.96358205 -0.0000000013 0.000003 0.000004 0.000002 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59097 ( 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 0.3 sec Total number of grid points ... 59097 Total number of batches ... 932 Average number of points per batch ... 63 Average number of grid points per atom ... 4221 Average number of shells per batch ... 59.39 (60.60%) Average number of basis functions per batch ... 145.42 (62.15%) Average number of large shells per batch ... 46.13 (77.67%) Average number of large basis fcns per batch ... 110.50 (75.98%) Maximum spatial batch extension ... 15.90, 15.79, 14.35 au Average spatial batch extension ... 0.39, 0.42, 0.40 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000358928 Integrated number of electrons ... 44.000012765 Previous integrated no of electrons ... 44.003570488 Old exchange energy = -3.943204580 Eh New exchange energy = -3.943216003 Eh Exchange energy change after final integration = -0.000011424 Eh Total energy after final integration = -232.963234545 Eh Final COS-X integration done in = 1.677 sec Total Energy : -232.96323454 Eh -6339.25189 eV Last Energy change ... -3.0782e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3307e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.963234544972 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000054235 0.000227142 -0.000111479 2 H : -0.000096482 -0.000404014 -0.000253744 3 C : -0.000077169 0.000659074 -0.000062044 4 C : 0.000167262 -0.000359376 -0.000020942 5 C : -0.000160628 -0.000097219 -0.000012214 6 C : 0.000207459 0.000328919 0.000016561 7 C : -0.000156817 0.000614817 0.000013988 8 C : -0.000022771 -0.001648630 0.000049743 9 H : 0.000133215 0.000700462 -0.000516826 10 H : 0.000082857 0.000104494 0.000037266 11 H : 0.000285262 -0.000002626 0.000453713 12 H : 0.000246218 -0.000023049 0.000445310 13 H : -0.000302953 -0.000066261 0.000428648 14 H : -0.000246665 -0.000042058 0.000459642 Difference to translation invariance: : 0.0000045534 -0.0000083228 0.0009276216 Norm of the cartesian gradient ... 0.0024721370 RMS gradient ... 0.0003814590 MAX gradient ... 0.0016486298 ------- TIMINGS ------- Total SCF gradient time ... 3.917 sec One electron gradient .... 0.036 sec ( 0.9%) Prescreening matrices .... 0.077 sec ( 2.0%) RI-J Coulomb gradient .... 0.362 sec ( 9.2%) COSX gradient .... 1.705 sec ( 43.5%) XC gradient .... 1.052 sec ( 26.8%) CPCM gradient .... 0.281 sec ( 7.2%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.276 sec ( 7.0%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.963234545 Eh Current gradient norm .... 0.002472137 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.866267908 Lowest eigenvalues of augmented Hessian: -0.000734110 0.002177454 0.016429990 0.017287384 0.018381724 Length of the computed step .... 0.576703500 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000734 iter: 1 x= -0.001531 g= 304.361801 f(x)= 0.242587 iter: 2 x= -0.002271 g= 119.733953 f(x)= 0.088591 iter: 3 x= -0.002672 g= 61.582796 f(x)= 0.024666 iter: 4 x= -0.002748 g= 45.321008 f(x)= 0.003478 iter: 5 x= -0.002751 g= 42.881356 f(x)= 0.000095 iter: 6 x= -0.002751 g= 42.813726 f(x)= 0.000000 iter: 7 x= -0.002751 g= 42.813673 f(x)= 0.000000 The output lambda is .... -0.002751 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0358568583 Transforming coordinates: Iter 0: RMS(Cart)= 0.0534450136 RMS(Int)= 0.0358530057 Iter 1: RMS(Cart)= 0.0013010271 RMS(Int)= 0.0007847514 Iter 2: RMS(Cart)= 0.0000537064 RMS(Int)= 0.0000403467 Iter 3: RMS(Cart)= 0.0000026609 RMS(Int)= 0.0000018151 Iter 4: RMS(Cart)= 0.0000001208 RMS(Int)= 0.0000000965 Iter 5: RMS(Cart)= 0.0000000063 RMS(Int)= 0.0000000047 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003813028 0.0000050000 NO RMS gradient 0.0002054186 0.0001000000 NO MAX gradient 0.0004426077 0.0003000000 NO RMS step 0.0358568583 0.0020000000 NO MAX step 0.0660015374 0.0040000000 NO ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.28 Max(Dihed) 3.78 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0978 0.000081 0.0009 1.0987 2. B(C 2,H 0) 1.1003 0.000044 -0.0003 1.1000 3. B(C 3,C 2) 1.4895 -0.000166 -0.0008 1.4887 4. B(C 4,C 2) 1.4899 -0.000175 -0.0006 1.4893 5. B(C 5,C 3) 1.3280 0.000040 -0.0002 1.3278 6. B(C 6,C 4) 1.3280 0.000045 -0.0002 1.3278 7. B(C 7,C 5) 1.4894 -0.000269 -0.0000 1.4894 8. B(C 7,C 6) 1.4890 -0.000266 -0.0002 1.4888 9. B(H 8,C 7) 1.0980 0.000121 0.0008 1.0989 10. B(H 9,C 7) 1.1005 0.000082 -0.0004 1.1001 11. B(H 10,C 6) 1.0859 -0.000201 0.0007 1.0865 12. B(H 11,C 4) 1.0862 -0.000179 0.0007 1.0869 13. B(H 12,C 3) 1.0859 -0.000178 0.0006 1.0866 14. B(H 13,C 5) 1.0862 -0.000204 0.0007 1.0869 15. A(H 0,C 2,C 3) 109.80 0.000005 0.10 109.90 16. A(H 0,C 2,C 4) 109.74 -0.000005 0.09 109.83 17. A(C 3,C 2,C 4) 112.85 0.000196 0.21 113.06 18. A(H 1,C 2,C 4) 110.14 -0.000058 -0.18 109.96 19. A(H 0,C 2,H 1) 103.69 -0.000059 -0.11 103.57 20. A(H 1,C 2,C 3) 110.23 -0.000100 -0.13 110.10 21. A(C 2,C 3,H 12) 117.07 -0.000037 -0.05 117.02 22. A(C 2,C 3,C 5) 123.11 -0.000174 0.24 123.35 23. A(C 5,C 3,H 12) 119.82 0.000211 -0.18 119.64 24. A(C 6,C 4,H 11) 119.77 0.000232 -0.21 119.57 25. A(C 2,C 4,H 11) 116.94 -0.000171 -0.01 116.93 26. A(C 2,C 4,C 6) 123.29 -0.000061 0.22 123.51 27. A(C 7,C 5,H 13) 116.99 -0.000077 -0.04 116.95 28. A(C 3,C 5,H 13) 119.76 0.000206 -0.22 119.54 29. A(C 3,C 5,C 7) 123.25 -0.000129 0.26 123.50 30. A(C 4,C 6,C 7) 123.06 -0.000243 0.28 123.34 31. A(C 7,C 6,H 10) 117.13 0.000065 -0.08 117.05 32. A(C 4,C 6,H 10) 119.81 0.000178 -0.19 119.61 33. A(C 6,C 7,H 9) 109.85 0.000033 0.05 109.90 34. A(C 5,C 7,H 9) 109.78 0.000025 0.04 109.83 35. A(C 6,C 7,H 8) 110.30 -0.000076 -0.21 110.09 36. A(C 5,C 7,H 8) 110.21 -0.000040 -0.26 109.95 37. A(C 5,C 7,C 6) 112.91 0.000313 0.14 113.06 38. A(H 8,C 7,H 9) 103.36 -0.000310 0.23 103.59 39. D(C 5,C 3,C 2,H 1) -133.30 -0.000296 3.39 -129.91 40. D(H 12,C 3,C 2,H 1) 46.24 -0.000284 3.54 49.77 41. D(C 5,C 3,C 2,C 4) -9.70 -0.000306 3.21 -6.49 42. D(H 12,C 3,C 2,H 0) -67.39 -0.000160 3.69 -63.70 43. D(H 12,C 3,C 2,C 4) 169.84 -0.000294 3.36 173.20 44. D(C 5,C 3,C 2,H 0) 113.08 -0.000172 3.54 116.62 45. D(H 11,C 4,C 2,C 3) -169.82 0.000304 -3.38 -173.19 46. D(C 6,C 4,C 2,H 0) -113.05 0.000182 -3.63 -116.68 47. D(H 11,C 4,C 2,H 0) 67.38 0.000165 -3.71 63.67 48. D(H 11,C 4,C 2,H 1) -46.16 0.000271 -3.52 -49.69 49. D(C 6,C 4,C 2,H 1) 133.40 0.000288 -3.44 129.97 50. D(C 6,C 4,C 2,C 3) 9.75 0.000321 -3.29 6.46 51. D(C 7,C 5,C 3,H 12) -179.60 -0.000022 -0.08 -179.68 52. D(C 7,C 5,C 3,C 2) -0.07 -0.000011 0.07 0.00 53. D(H 13,C 5,C 3,C 2) 179.47 0.000008 0.17 179.64 54. D(H 13,C 5,C 3,H 12) -0.05 -0.000003 0.02 -0.04 55. D(H 10,C 6,C 4,H 11) -0.05 -0.000006 -0.01 -0.05 56. D(H 10,C 6,C 4,C 2) -179.60 -0.000022 -0.10 -179.70 57. D(C 7,C 6,C 4,H 11) 179.54 0.000008 0.16 179.70 58. D(C 7,C 6,C 4,C 2) -0.02 -0.000008 0.07 0.06 59. D(H 8,C 7,C 6,H 10) 46.04 -0.000428 3.78 49.82 60. D(H 8,C 7,C 6,C 4) -133.56 -0.000443 3.62 -129.94 61. D(C 5,C 7,C 6,H 10) 169.84 -0.000310 3.39 173.23 62. D(C 5,C 7,C 6,C 4) -9.76 -0.000324 3.23 -6.53 63. D(H 9,C 7,C 5,H 13) 67.32 0.000039 -3.61 63.71 64. D(H 9,C 7,C 5,C 3) -113.13 0.000058 -3.51 -116.64 65. D(H 8,C 7,C 5,H 13) -45.89 0.000419 -3.77 -49.66 66. D(H 8,C 7,C 5,C 3) 133.66 0.000438 -3.67 129.99 67. D(C 6,C 7,C 5,H 13) -169.74 0.000320 -3.40 -173.14 68. D(H 9,C 7,C 6,C 4) 113.15 -0.000047 3.43 116.58 69. D(C 6,C 7,C 5,C 3) 9.81 0.000340 -3.31 6.51 70. D(H 9,C 7,C 6,H 10) -67.25 -0.000033 3.59 -63.66 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.041271 -0.466145 -1.368345 H -0.060930 -0.632623 0.350987 C 0.013309 0.124386 -0.441868 C 1.325622 0.822765 -0.362068 C -1.146397 1.055748 -0.366700 C 1.448267 2.144851 -0.362243 C -1.023869 2.377851 -0.366204 C 0.288767 3.076213 -0.442056 H 0.360342 3.833596 0.350891 H 0.346552 3.666215 -1.368794 H -1.912436 3.000051 -0.304177 H -2.134818 0.608079 -0.304133 H 2.213639 0.200118 -0.296111 H 2.436612 2.592076 -0.295779 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.077992 -0.880887 -2.585798 1 H 1.0000 0 1.008 -0.115142 -1.195484 0.663270 2 C 6.0000 0 12.011 0.025151 0.235056 -0.835010 3 C 6.0000 0 12.011 2.505063 1.554800 -0.684209 4 C 6.0000 0 12.011 -2.166376 1.995075 -0.692962 5 C 6.0000 0 12.011 2.736828 4.053180 -0.684540 6 C 6.0000 0 12.011 -1.934831 4.493487 -0.692025 7 C 6.0000 0 12.011 0.545691 5.813199 -0.835366 8 H 1.0000 0 1.008 0.680948 7.244446 0.663087 9 H 1.0000 0 1.008 0.654888 6.928142 -2.586646 10 H 1.0000 0 1.008 -3.613979 5.669274 -0.574811 11 H 1.0000 0 1.008 -4.034221 1.149103 -0.574729 12 H 1.0000 0 1.008 4.183171 0.378167 -0.559569 13 H 1.0000 0 1.008 4.604530 4.898314 -0.558940 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.727485331927 0.00000000 0.00000000 C 2 1 0 1.098724098352 38.24454282 0.00000000 C 3 2 1 1.488712609520 110.12670022 242.50228757 C 3 2 1 1.489296122417 109.98878806 117.35425917 C 4 3 2 1.327762118609 123.26605924 230.09539085 C 5 3 2 1.327768256028 123.42616526 129.95801060 C 7 5 3 1.488783337788 123.25899187 0.05429791 H 8 7 5 1.098870868707 110.11905664 230.07299055 H 8 7 5 1.100129120805 109.92562283 116.57078726 H 7 5 3 1.086522604485 119.65404977 180.30136629 H 5 3 2 1.086875618336 116.96719192 310.30481883 H 4 3 2 1.086560671233 117.05611782 49.78184486 H 6 4 3 1.086855610774 119.58510252 179.64393545 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.264474177708 0.00000000 0.00000000 C 2 1 0 2.076287642625 38.24454282 0.00000000 C 3 2 1 2.813259124107 110.12670022 242.50228757 C 3 2 1 2.814361803680 109.98878806 117.35425917 C 4 3 2 2.509106775166 123.26605924 230.09539085 C 5 3 2 2.509118373207 123.42616526 129.95801060 C 7 5 3 2.813392781164 123.25899187 0.05429791 H 8 7 5 2.076564998401 110.11905664 230.07299055 H 8 7 5 2.078942750273 109.92562283 116.57078726 H 7 5 3 2.053230160792 119.65404977 180.30136629 H 5 3 2 2.053897260291 116.96719192 310.30481883 H 4 3 2 2.053302096519 117.05611782 49.78184486 H 6 4 3 2.053859451479 119.58510252 179.64393545 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.879e-05 Time for diagonalization ... 0.008 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.013 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15130 ( 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 ... 15130 Total number of batches ... 242 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 64.31 (65.62%) Average number of basis functions per batch ... 158.62 (67.79%) Average number of large shells per batch ... 50.38 (78.33%) Average number of large basis fcns per batch ... 121.44 (76.56%) Maximum spatial batch extension ... 21.51, 20.24, 15.79 au Average spatial batch extension ... 0.74, 0.73, 0.70 au Time for grid setup = 0.052 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5637 ( 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 ... 5637 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 403 Average number of shells per batch ... 68.92 (70.33%) Average number of basis functions per batch ... 174.62 (74.62%) Average number of large shells per batch ... 55.15 (80.02%) Average number of large basis fcns per batch ... 135.62 (77.67%) Maximum spatial batch extension ... 13.24, 15.57, 15.09 au Average spatial batch extension ... 0.87, 0.91, 0.92 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7188 ( 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 ... 7188 Total number of batches ... 118 Average number of points per batch ... 60 Average number of grid points per atom ... 513 Average number of shells per batch ... 67.88 (69.26%) Average number of basis functions per batch ... 168.25 (71.90%) Average number of large shells per batch ... 53.88 (79.37%) Average number of large basis fcns per batch ... 130.75 (77.71%) Maximum spatial batch extension ... 12.79, 15.18, 14.91 au Average spatial batch extension ... 0.75, 0.81, 0.79 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13184 ( 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 ... 13184 Total number of batches ... 216 Average number of points per batch ... 61 Average number of grid points per atom ... 942 Average number of shells per batch ... 65.39 (66.73%) Average number of basis functions per batch ... 161.61 (69.06%) Average number of large shells per batch ... 51.11 (78.15%) Average number of large basis fcns per batch ... 124.32 (76.93%) Maximum spatial batch extension ... 18.55, 19.22, 18.40 au Average spatial batch extension ... 0.82, 0.77, 0.73 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.218 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 411 GEPOL Volume ... 774.2262 GEPOL Surface-area ... 454.4234 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9620073191 0.000000000000 0.00102791 0.00002896 0.0060383 0.007613112 1 -232.9623725681 -0.000365249023 0.00096557 0.00004050 0.0054877 0.006880014 2 -232.9629751206 -0.000602552483 0.00158192 0.00006450 0.0043750 0.005505965 3 -232.9636629844 -0.000687863837 0.00232526 0.00009723 0.0026334 0.003303655 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.96405044 -0.0003874580 0.000038 0.000038 0.000068 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.96405036 0.0000000843 0.000011 0.000044 0.000084 0.000002 6 -232.96405035 0.0000000064 0.000023 0.000034 0.000010 0.000000 7 -232.96405036 -0.0000000103 0.000003 0.000008 0.000004 0.000000 8 -232.96405036 -0.0000000015 0.000003 0.000004 0.000003 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59096 ( 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 0.3 sec Total number of grid points ... 59096 Total number of batches ... 933 Average number of points per batch ... 63 Average number of grid points per atom ... 4221 Average number of shells per batch ... 59.97 (61.20%) Average number of basis functions per batch ... 146.84 (62.75%) Average number of large shells per batch ... 46.63 (77.74%) Average number of large basis fcns per batch ... 111.68 (76.05%) Maximum spatial batch extension ... 14.19, 16.02, 13.99 au Average spatial batch extension ... 0.39, 0.41, 0.39 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000575825 Integrated number of electrons ... 44.000006945 Previous integrated no of electrons ... 44.005451804 Old exchange energy = -3.943147151 Eh New exchange energy = -3.943162640 Eh Exchange energy change after final integration = -0.000015489 Eh Total energy after final integration = -232.963490029 Eh Final COS-X integration done in = 1.671 sec Total Energy : -232.96349003 Eh -6339.25885 eV Last Energy change ... -9.5889e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0547e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.963490029391 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000108578 0.000002861 -0.000006398 2 H : -0.000163538 -0.000384387 -0.000135595 3 C : 0.000015497 0.000883596 -0.000236697 4 C : -0.000247343 0.000009767 0.000031580 5 C : 0.000259440 0.000195249 0.000004081 6 C : -0.000225681 -0.000136525 0.000064148 7 C : 0.000232721 0.000068303 0.000098233 8 C : -0.000027221 -0.000960911 -0.000348175 9 H : 0.000180814 0.000417044 -0.000042399 10 H : 0.000100934 0.000019971 -0.000076661 11 H : -0.000113274 0.000125650 0.000344133 12 H : -0.000200414 0.000005975 0.000343769 13 H : 0.000089393 -0.000183657 0.000334518 14 H : 0.000212539 -0.000062279 0.000346978 Difference to translation invariance: : 0.0000052879 0.0000006570 0.0007215161 Norm of the cartesian gradient ... 0.0018028588 RMS gradient ... 0.0002781871 MAX gradient ... 0.0009609113 ------- TIMINGS ------- Total SCF gradient time ... 3.925 sec One electron gradient .... 0.036 sec ( 0.9%) Prescreening matrices .... 0.076 sec ( 1.9%) RI-J Coulomb gradient .... 0.361 sec ( 9.2%) COSX gradient .... 1.702 sec ( 43.4%) XC gradient .... 1.045 sec ( 26.6%) CPCM gradient .... 0.283 sec ( 7.2%) A-Matrix (El+Nuc) .... 0.005 sec ( 0.1%) Potential .... 0.277 sec ( 7.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.963490029 Eh Current gradient norm .... 0.001802859 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.910765270 Lowest eigenvalues of augmented Hessian: -0.000381074 0.001834120 0.016429975 0.017285614 0.018384897 Length of the computed step .... 0.453381886 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000381 iter: 1 x= -0.000898 g= 223.705875 f(x)= 0.115555 iter: 2 x= -0.001229 g= 106.394285 f(x)= 0.035252 iter: 3 x= -0.001316 g= 71.671942 f(x)= 0.006256 iter: 4 x= -0.001321 g= 65.114085 f(x)= 0.000292 iter: 5 x= -0.001321 g= 64.798840 f(x)= 0.000001 iter: 6 x= -0.001321 g= 64.798075 f(x)= 0.000000 iter: 7 x= -0.001321 g= 64.798075 f(x)= 0.000000 The output lambda is .... -0.001321 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0358568583 Transforming coordinates: Iter 0: RMS(Cart)= 0.0533498896 RMS(Int)= 0.0358499663 Iter 1: RMS(Cart)= 0.0012835599 RMS(Int)= 0.0007641955 Iter 2: RMS(Cart)= 0.0000519640 RMS(Int)= 0.0000389649 Iter 3: RMS(Cart)= 0.0000025051 RMS(Int)= 0.0000016717 Iter 4: RMS(Cart)= 0.0000001102 RMS(Int)= 0.0000000877 Iter 5: RMS(Cart)= 0.0000000055 RMS(Int)= 0.0000000040 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002554844 0.0000050000 NO RMS gradient 0.0001492172 0.0001000000 NO MAX gradient 0.0002701352 0.0003000000 YES RMS step 0.0358568583 0.0020000000 NO MAX step 0.0649286127 0.0040000000 NO ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.22 Max(Dihed) 3.72 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0987 0.000141 0.0006 1.0993 2. B(C 2,H 0) 1.1000 0.000053 -0.0004 1.0997 3. B(C 3,C 2) 1.4887 -0.000205 -0.0005 1.4883 4. B(C 4,C 2) 1.4893 -0.000189 -0.0003 1.4890 5. B(C 5,C 3) 1.3278 -0.000248 0.0001 1.3278 6. B(C 6,C 4) 1.3278 -0.000245 0.0001 1.3278 7. B(C 7,C 5) 1.4894 -0.000145 -0.0001 1.4893 8. B(C 7,C 6) 1.4888 -0.000166 -0.0002 1.4886 9. B(H 8,C 7) 1.0989 0.000231 0.0004 1.0993 10. B(H 9,C 7) 1.1001 0.000124 -0.0005 1.0996 11. B(H 10,C 6) 1.0865 0.000180 0.0001 1.0866 12. B(H 11,C 4) 1.0869 0.000199 0.0001 1.0870 13. B(H 12,C 3) 1.0866 0.000193 0.0001 1.0866 14. B(H 13,C 5) 1.0869 0.000187 0.0001 1.0870 15. A(H 0,C 2,C 3) 109.92 0.000048 0.07 109.99 16. A(H 0,C 2,C 4) 109.85 0.000042 0.06 109.91 17. A(C 3,C 2,C 4) 112.98 0.000141 0.11 113.09 18. A(H 1,C 2,C 4) 109.99 -0.000080 -0.12 109.87 19. A(H 0,C 2,H 1) 103.56 -0.000121 -0.04 103.52 20. A(H 1,C 2,C 3) 110.13 -0.000052 -0.09 110.03 21. A(C 2,C 3,H 12) 117.06 0.000090 -0.07 116.99 22. A(C 2,C 3,C 5) 123.27 -0.000116 0.19 123.46 23. A(C 5,C 3,H 12) 119.68 0.000026 -0.12 119.55 24. A(C 6,C 4,H 11) 119.61 0.000038 -0.15 119.46 25. A(C 2,C 4,H 11) 116.97 -0.000017 -0.01 116.96 26. A(C 2,C 4,C 6) 123.43 -0.000021 0.16 123.59 27. A(C 7,C 5,H 13) 116.99 0.000057 -0.04 116.95 28. A(C 3,C 5,H 13) 119.59 -0.000004 -0.14 119.44 29. A(C 3,C 5,C 7) 123.42 -0.000053 0.19 123.61 30. A(C 4,C 6,C 7) 123.26 -0.000149 0.22 123.48 31. A(C 7,C 6,H 10) 117.09 0.000170 -0.10 116.99 32. A(C 4,C 6,H 10) 119.65 -0.000021 -0.12 119.54 33. A(C 6,C 7,H 9) 109.93 0.000045 0.04 109.97 34. A(C 5,C 7,H 9) 109.85 0.000051 0.03 109.88 35. A(C 6,C 7,H 8) 110.12 -0.000059 -0.14 109.98 36. A(C 5,C 7,H 8) 109.98 -0.000103 -0.15 109.82 37. A(C 5,C 7,C 6) 112.98 0.000144 0.09 113.06 38. A(H 8,C 7,H 9) 103.58 -0.000100 0.14 103.72 39. D(C 5,C 3,C 2,H 1) -129.90 -0.000209 3.42 -126.49 40. D(H 12,C 3,C 2,H 1) 49.78 -0.000204 3.58 53.36 41. D(C 5,C 3,C 2,C 4) -6.48 -0.000252 3.27 -3.21 42. D(H 12,C 3,C 2,H 0) -63.70 -0.000057 3.64 -60.06 43. D(H 12,C 3,C 2,C 4) 173.21 -0.000247 3.44 176.64 44. D(C 5,C 3,C 2,H 0) 116.61 -0.000062 3.48 120.09 45. D(H 11,C 4,C 2,C 3) -173.19 0.000250 -3.46 -176.65 46. D(C 6,C 4,C 2,H 0) -116.67 0.000052 -3.51 -120.18 47. D(H 11,C 4,C 2,H 0) 63.68 0.000057 -3.67 60.01 48. D(H 11,C 4,C 2,H 1) -49.70 0.000222 -3.59 -53.28 49. D(C 6,C 4,C 2,H 1) 129.96 0.000218 -3.42 126.53 50. D(C 6,C 4,C 2,C 3) 6.46 0.000245 -3.29 3.16 51. D(C 7,C 5,C 3,H 12) -179.67 -0.000005 -0.12 -179.80 52. D(C 7,C 5,C 3,C 2) 0.00 0.000000 0.04 0.05 53. D(H 13,C 5,C 3,C 2) 179.64 0.000005 0.19 179.83 54. D(H 13,C 5,C 3,H 12) -0.03 -0.000001 0.02 -0.01 55. D(H 10,C 6,C 4,H 11) -0.05 0.000002 0.01 -0.04 56. D(H 10,C 6,C 4,C 2) -179.70 0.000007 -0.15 -179.85 57. D(C 7,C 6,C 4,H 11) 179.70 0.000016 0.16 179.86 58. D(C 7,C 6,C 4,C 2) 0.05 0.000020 -0.01 0.05 59. D(H 8,C 7,C 6,H 10) 49.83 -0.000183 3.70 53.53 60. D(H 8,C 7,C 6,C 4) -129.93 -0.000196 3.56 -126.36 61. D(C 5,C 7,C 6,H 10) 173.23 -0.000258 3.46 176.69 62. D(C 5,C 7,C 6,C 4) -6.53 -0.000270 3.32 -3.21 63. D(H 9,C 7,C 5,H 13) 63.72 0.000061 -3.62 60.09 64. D(H 9,C 7,C 5,C 3) -116.63 0.000065 -3.48 -120.12 65. D(H 8,C 7,C 5,H 13) -49.66 0.000209 -3.72 -53.38 66. D(H 8,C 7,C 5,C 3) 129.98 0.000213 -3.58 126.41 67. D(C 6,C 7,C 5,H 13) -173.14 0.000260 -3.48 -176.63 68. D(H 9,C 7,C 6,C 4) 116.57 -0.000068 3.45 120.03 69. D(C 6,C 7,C 5,C 3) 6.50 0.000264 -3.34 3.16 70. D(H 9,C 7,C 6,H 10) -63.67 -0.000056 3.59 -60.08 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.045734 -0.514973 -1.314248 H -0.057412 -0.593943 0.410964 C 0.013230 0.122287 -0.419994 C 1.325604 0.822980 -0.379636 C -1.146447 1.055592 -0.384408 C 1.448329 2.145136 -0.380247 C -1.023720 2.377746 -0.384080 C 0.288832 3.078960 -0.420301 H 0.356402 3.793770 0.412125 H 0.350835 3.714683 -1.315340 H -1.914747 2.999027 -0.354490 H -2.137484 0.610106 -0.354416 H 2.216308 0.201463 -0.345843 H 2.439394 2.590346 -0.346686 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.086425 -0.973158 -2.483569 1 H 1.0000 0 1.008 -0.108493 -1.122390 0.776610 2 C 6.0000 0 12.011 0.025001 0.231089 -0.793674 3 C 6.0000 0 12.011 2.505028 1.555207 -0.717409 4 C 6.0000 0 12.011 -2.166471 1.994779 -0.726427 5 C 6.0000 0 12.011 2.736945 4.053719 -0.718562 6 C 6.0000 0 12.011 -1.934551 4.493289 -0.725806 7 C 6.0000 0 12.011 0.545814 5.818391 -0.794254 8 H 1.0000 0 1.008 0.673501 7.169186 0.778804 9 H 1.0000 0 1.008 0.662983 7.019734 -2.485633 10 H 1.0000 0 1.008 -3.618347 5.667340 -0.669888 11 H 1.0000 0 1.008 -4.039260 1.152933 -0.669750 12 H 1.0000 0 1.008 4.188216 0.380711 -0.653548 13 H 1.0000 0 1.008 4.609787 4.895044 -0.655142 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.727058415130 0.00000000 0.00000000 C 2 1 0 1.099303144694 38.25030544 0.00000000 C 3 2 1 1.488262333360 110.05473409 242.45986867 C 3 2 1 1.489018264990 109.89282536 117.37593052 C 4 3 2 1.327839263534 123.38670932 233.52017506 C 5 3 2 1.327838020827 123.51340227 126.52541908 C 7 5 3 1.488558998668 123.40434498 0.04650680 H 8 7 5 1.099296547921 110.00375653 233.64588693 H 8 7 5 1.099583284441 109.99116628 120.01811470 H 7 5 3 1.086643284829 119.57190185 180.15298594 H 5 3 2 1.086974056073 116.99132695 306.71246495 H 4 3 2 1.086637011151 117.02443755 53.36783524 H 6 4 3 1.086990512991 119.47749365 179.83112616 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.263667421879 0.00000000 0.00000000 C 2 1 0 2.077381881629 38.25030544 0.00000000 C 3 2 1 2.812408225481 110.05473409 242.45986867 C 3 2 1 2.813836729237 109.89282536 117.37593052 C 4 3 2 2.509252557947 123.38670932 233.52017506 C 5 3 2 2.509250209572 123.51340227 126.52541908 C 7 5 3 2.812968841666 123.40434498 0.04650680 H 8 7 5 2.077369415536 110.00375653 233.64588693 H 8 7 5 2.077911269031 109.99116628 120.01811470 H 7 5 3 2.053458213591 119.57190185 180.15298594 H 5 3 2 2.054083280656 116.99132695 306.71246495 H 4 3 2 2.053446358057 117.02443755 53.36783524 H 6 4 3 2.054114379724 119.47749365 179.83112616 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.731e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.014 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15127 ( 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 ... 15127 Total number of batches ... 242 Average number of points per batch ... 62 Average number of grid points per atom ... 1080 Average number of shells per batch ... 64.34 (65.66%) Average number of basis functions per batch ... 157.97 (67.51%) Average number of large shells per batch ... 50.31 (78.19%) Average number of large basis fcns per batch ... 121.50 (76.91%) Maximum spatial batch extension ... 21.50, 20.44, 19.45 au Average spatial batch extension ... 0.80, 0.74, 0.74 au Time for grid setup = 0.052 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5642 ( 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 ... 5642 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 403 Average number of shells per batch ... 68.69 (70.09%) Average number of basis functions per batch ... 173.77 (74.26%) Average number of large shells per batch ... 55.23 (80.40%) Average number of large basis fcns per batch ... 135.54 (78.00%) Maximum spatial batch extension ... 13.24, 15.57, 14.72 au Average spatial batch extension ... 0.83, 0.89, 0.91 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7203 ( 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 ... 7203 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 514 Average number of shells per batch ... 67.50 (68.88%) Average number of basis functions per batch ... 166.75 (71.26%) Average number of large shells per batch ... 53.81 (79.72%) Average number of large basis fcns per batch ... 130.94 (78.52%) Maximum spatial batch extension ... 15.04, 16.35, 14.94 au Average spatial batch extension ... 0.72, 0.81, 0.73 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13172 ( 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 ... 13172 Total number of batches ... 216 Average number of points per batch ... 60 Average number of grid points per atom ... 941 Average number of shells per batch ... 65.11 (66.44%) Average number of basis functions per batch ... 160.82 (68.73%) Average number of large shells per batch ... 51.04 (78.39%) Average number of large basis fcns per batch ... 123.61 (76.86%) Maximum spatial batch extension ... 17.33, 19.29, 17.58 au Average spatial batch extension ... 0.75, 0.76, 0.75 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.234 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 418 GEPOL Volume ... 774.6342 GEPOL Surface-area ... 454.9688 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9622431196 0.000000000000 0.00124319 0.00003241 0.0060700 0.007654383 1 -232.9626102000 -0.000367080312 0.00132043 0.00004133 0.0054782 0.006916920 2 -232.9632160031 -0.000605803136 0.00215717 0.00006587 0.0043807 0.005535246 3 -232.9639075853 -0.000691582199 0.00318068 0.00009910 0.0026260 0.003321122 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.96429699 -0.0003894046 0.000016 0.000016 0.000105 0.000002 *** Restarting incremental Fock matrix formation *** 5 -232.96429694 0.0000000494 0.000014 0.000057 0.000061 0.000001 6 -232.96429693 0.0000000077 0.000029 0.000040 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59097 ( 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 0.3 sec Total number of grid points ... 59097 Total number of batches ... 933 Average number of points per batch ... 63 Average number of grid points per atom ... 4221 Average number of shells per batch ... 60.02 (61.24%) Average number of basis functions per batch ... 147.29 (62.94%) Average number of large shells per batch ... 46.86 (78.07%) Average number of large basis fcns per batch ... 112.42 (76.32%) Maximum spatial batch extension ... 13.42, 15.78, 22.46 au Average spatial batch extension ... 0.40, 0.42, 0.40 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000677543 Integrated number of electrons ... 43.999984378 Previous integrated no of electrons ... 44.006407816 Old exchange energy = -3.943159683 Eh New exchange energy = -3.943177040 Eh Exchange energy change after final integration = -0.000017358 Eh Total energy after final integration = -232.963636758 Eh Final COS-X integration done in = 1.681 sec Total Energy : -232.96363676 Eh -6339.26284 eV Last Energy change ... -1.1010e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 13 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.963636758425 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000143060 -0.000135160 0.000106633 2 H : -0.000200055 -0.000301185 -0.000053822 3 C : 0.000066993 0.000725623 -0.000366308 4 C : -0.000395944 -0.000001151 0.000090361 5 C : 0.000334059 0.000132982 0.000070228 6 C : -0.000348076 -0.000182802 0.000096393 7 C : 0.000400732 -0.000051910 0.000122638 8 C : -0.000025703 -0.000251845 -0.000484079 9 H : 0.000200846 0.000138379 0.000144476 10 H : 0.000115685 -0.000032100 -0.000033709 11 H : -0.000154816 0.000137844 0.000171433 12 H : -0.000283567 0.000108306 0.000176245 13 H : 0.000139642 -0.000157101 0.000168508 14 H : 0.000296593 -0.000131851 0.000169090 Difference to translation invariance: : 0.0000033304 -0.0000019709 0.0003780849 Norm of the cartesian gradient ... 0.0015121773 RMS gradient ... 0.0002333340 MAX gradient ... 0.0007256225 ------- TIMINGS ------- Total SCF gradient time ... 3.918 sec One electron gradient .... 0.035 sec ( 0.9%) Prescreening matrices .... 0.076 sec ( 1.9%) RI-J Coulomb gradient .... 0.364 sec ( 9.3%) COSX gradient .... 1.710 sec ( 43.6%) XC gradient .... 1.064 sec ( 27.1%) CPCM gradient .... 0.286 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.280 sec ( 7.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.963636758 Eh Current gradient norm .... 0.001512177 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.969063957 Lowest eigenvalues of augmented Hessian: -0.000104769 0.001570294 0.016429936 0.017285466 0.018383576 Length of the computed step .... 0.254688804 The final length of the internal step .... 0.254688804 Converting the step to cartesian space: Initial RMS(Int)= 0.0304411345 Transforming coordinates: Iter 0: RMS(Cart)= 0.0452539446 RMS(Int)= 0.0304356694 Iter 1: RMS(Cart)= 0.0009173719 RMS(Int)= 0.0005401462 Iter 2: RMS(Cart)= 0.0000310505 RMS(Int)= 0.0000232746 Iter 3: RMS(Cart)= 0.0000012467 RMS(Int)= 0.0000008164 Iter 4: RMS(Cart)= 0.0000000454 RMS(Int)= 0.0000000362 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001467290 0.0000050000 NO RMS gradient 0.0001116070 0.0001000000 NO MAX gradient 0.0002226868 0.0003000000 YES RMS step 0.0304411345 0.0020000000 NO MAX step 0.0542798894 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.11 Max(Dihed) 3.11 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0993 0.000147 0.0003 1.0996 2. B(C 2,H 0) 1.0997 0.000022 -0.0003 1.0994 3. B(C 3,C 2) 1.4883 -0.000215 -0.0001 1.4882 4. B(C 4,C 2) 1.4890 -0.000170 -0.0000 1.4890 5. B(C 5,C 3) 1.3278 -0.000164 0.0001 1.3279 6. B(C 6,C 4) 1.3278 -0.000163 0.0001 1.3279 7. B(C 7,C 5) 1.4893 -0.000099 -0.0000 1.4893 8. B(C 7,C 6) 1.4886 -0.000143 -0.0001 1.4885 9. B(H 8,C 7) 1.0993 0.000192 0.0002 1.0995 10. B(H 9,C 7) 1.0996 0.000037 -0.0004 1.0992 11. B(H 10,C 6) 1.0866 0.000208 -0.0001 1.0865 12. B(H 11,C 4) 1.0870 0.000220 -0.0002 1.0868 13. B(H 12,C 3) 1.0866 0.000206 -0.0002 1.0865 14. B(H 13,C 5) 1.0870 0.000223 -0.0001 1.0868 15. A(H 0,C 2,C 3) 110.01 0.000103 0.02 110.03 16. A(H 0,C 2,C 4) 109.93 0.000102 0.02 109.95 17. A(C 3,C 2,C 4) 113.02 -0.000035 0.07 113.09 18. A(H 1,C 2,C 4) 109.89 -0.000044 -0.07 109.83 19. A(H 0,C 2,H 1) 103.51 -0.000163 0.03 103.54 20. A(H 1,C 2,C 3) 110.05 0.000028 -0.07 109.98 21. A(C 2,C 3,H 12) 117.02 0.000100 -0.06 116.97 22. A(C 2,C 3,C 5) 123.39 -0.000001 0.11 123.49 23. A(C 5,C 3,H 12) 119.59 -0.000099 -0.05 119.54 24. A(C 6,C 4,H 11) 119.50 -0.000097 -0.07 119.43 25. A(C 2,C 4,H 11) 116.99 0.000053 -0.01 116.98 26. A(C 2,C 4,C 6) 123.51 0.000044 0.08 123.59 27. A(C 7,C 5,H 13) 116.99 0.000075 -0.03 116.96 28. A(C 3,C 5,H 13) 119.48 -0.000129 -0.05 119.42 29. A(C 3,C 5,C 7) 123.53 0.000054 0.08 123.61 30. A(C 4,C 6,C 7) 123.40 0.000008 0.11 123.52 31. A(C 7,C 6,H 10) 117.02 0.000121 -0.07 116.95 32. A(C 4,C 6,H 10) 119.57 -0.000129 -0.04 119.54 33. A(C 6,C 7,H 9) 109.99 0.000082 0.02 110.01 34. A(C 5,C 7,H 9) 109.91 0.000093 0.01 109.92 35. A(C 6,C 7,H 8) 110.00 0.000008 -0.08 109.93 36. A(C 5,C 7,H 8) 109.85 -0.000083 -0.06 109.79 37. A(C 5,C 7,C 6) 112.98 -0.000087 0.07 113.05 38. A(H 8,C 7,H 9) 103.71 -0.000006 0.04 103.74 39. D(C 5,C 3,C 2,H 1) -126.48 -0.000108 2.93 -123.55 40. D(H 12,C 3,C 2,H 1) 53.37 -0.000102 3.06 56.43 41. D(C 5,C 3,C 2,C 4) -3.21 -0.000170 2.84 -0.37 42. D(H 12,C 3,C 2,H 0) -60.07 0.000021 3.06 -57.01 43. D(H 12,C 3,C 2,C 4) 176.64 -0.000163 2.97 179.61 44. D(C 5,C 3,C 2,H 0) 120.09 0.000015 2.92 123.01 45. D(H 11,C 4,C 2,C 3) -176.65 0.000161 -2.99 -179.64 46. D(C 6,C 4,C 2,H 0) -120.17 -0.000031 -2.91 -123.08 47. D(H 11,C 4,C 2,H 0) 60.01 -0.000024 -3.08 56.93 48. D(H 11,C 4,C 2,H 1) -53.29 0.000139 -3.08 -56.37 49. D(C 6,C 4,C 2,H 1) 126.53 0.000132 -2.91 123.61 50. D(C 6,C 4,C 2,C 3) 3.16 0.000154 -2.82 0.34 51. D(C 7,C 5,C 3,H 12) -179.80 0.000004 -0.13 -179.93 52. D(C 7,C 5,C 3,C 2) 0.05 0.000011 0.00 0.05 53. D(H 13,C 5,C 3,C 2) 179.83 0.000010 0.16 179.99 54. D(H 13,C 5,C 3,H 12) -0.01 0.000003 0.02 0.01 55. D(H 10,C 6,C 4,H 11) -0.04 0.000007 0.02 -0.01 56. D(H 10,C 6,C 4,C 2) -179.85 0.000014 -0.15 -180.00 57. D(C 7,C 6,C 4,H 11) 179.86 0.000016 0.13 179.98 58. D(C 7,C 6,C 4,C 2) 0.05 0.000023 -0.05 -0.00 59. D(H 8,C 7,C 6,H 10) 53.54 -0.000006 3.07 56.61 60. D(H 8,C 7,C 6,C 4) -126.35 -0.000015 2.97 -123.39 61. D(C 5,C 7,C 6,H 10) 176.69 -0.000169 2.98 179.67 62. D(C 5,C 7,C 6,C 4) -3.20 -0.000178 2.88 -0.33 63. D(H 9,C 7,C 5,H 13) 60.10 0.000050 -3.09 57.01 64. D(H 9,C 7,C 5,C 3) -120.11 0.000048 -2.94 -123.05 65. D(H 8,C 7,C 5,H 13) -53.39 0.000051 -3.11 -56.50 66. D(H 8,C 7,C 5,C 3) 126.40 0.000049 -2.96 123.44 67. D(C 6,C 7,C 5,H 13) -176.63 0.000164 -3.01 -179.64 68. D(H 9,C 7,C 6,C 4) 120.02 -0.000058 2.95 122.97 69. D(C 6,C 7,C 5,C 3) 3.16 0.000162 -2.86 0.30 70. D(H 9,C 7,C 6,H 10) -60.09 -0.000049 3.06 -57.03 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.049410 -0.553118 -1.266724 H -0.053873 -0.558571 0.460541 C 0.013170 0.121464 -0.400910 C 1.325598 0.823065 -0.394591 C -1.146546 1.055382 -0.399142 C 1.448443 2.145301 -0.395179 C -1.023622 2.377604 -0.399261 C 0.288830 3.079777 -0.401155 H 0.352499 3.758039 0.461815 H 0.354440 3.752937 -1.267647 H -1.914994 2.998865 -0.397867 H -2.138265 0.610789 -0.397443 H 2.216916 0.201796 -0.388925 H 2.440204 2.589849 -0.390113 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.093372 -1.045241 -2.393761 1 H 1.0000 0 1.008 -0.101806 -1.055546 0.870297 2 C 6.0000 0 12.011 0.024887 0.229534 -0.757609 3 C 6.0000 0 12.011 2.505018 1.555367 -0.745668 4 C 6.0000 0 12.011 -2.166658 1.994384 -0.754269 5 C 6.0000 0 12.011 2.737161 4.054032 -0.746781 6 C 6.0000 0 12.011 -1.934365 4.493020 -0.754494 7 C 6.0000 0 12.011 0.545809 5.819936 -0.758073 8 H 1.0000 0 1.008 0.666126 7.101665 0.872703 9 H 1.0000 0 1.008 0.669795 7.092023 -2.395505 10 H 1.0000 0 1.008 -3.618814 5.667034 -0.751861 11 H 1.0000 0 1.008 -4.040735 1.154224 -0.751058 12 H 1.0000 0 1.008 4.189363 0.381338 -0.734961 13 H 1.0000 0 1.008 4.611318 4.894105 -0.737207 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.727279479698 0.00000000 0.00000000 C 1 2 0 1.099368760440 38.23628556 0.00000000 C 3 1 2 1.488204327764 110.04902434 117.53741866 C 3 1 2 1.489008477388 109.96587279 242.67938393 C 4 3 1 1.327931376135 123.43559654 123.00320134 C 5 3 1 1.327923288286 123.53304558 236.92696965 C 7 5 3 1.488482837862 123.45854748 0.00000000 H 8 7 5 1.099458607421 109.94267634 236.61923828 H 8 7 5 1.099207197002 110.03090674 122.96747788 H 7 5 3 1.086513407055 119.56400922 180.00239068 H 5 3 1 1.086817524955 117.00860608 56.94161163 H 4 3 1 1.086486923230 116.99522319 302.98290014 H 6 4 3 1.086848016547 119.45128575 179.98722237 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.264085173371 0.00000000 0.00000000 C 1 2 0 2.077505877419 38.23628556 0.00000000 C 3 1 2 2.812298610790 110.04902434 117.53741866 C 3 1 2 2.813818233350 109.96587279 242.67938393 C 4 3 1 2.509426625537 123.43559654 123.00320134 C 5 3 1 2.509411341717 123.53304558 236.92696965 C 7 5 3 2.812824918600 123.45854748 0.00000000 H 8 7 5 2.077675663608 109.94267634 236.61923828 H 8 7 5 2.077200566768 110.03090674 122.96747788 H 7 5 3 2.053212780167 119.56400922 180.00239068 H 5 3 1 2.053787479712 117.00860608 56.94161163 H 4 3 1 2.053162732990 116.99522319 302.98290014 H 6 4 3 2.053845100470 119.45128575 179.98722237 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.687e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.015 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15136 ( 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 ... 15136 Total number of batches ... 244 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 64.31 (65.62%) Average number of basis functions per batch ... 157.56 (67.33%) Average number of large shells per batch ... 50.41 (78.38%) Average number of large basis fcns per batch ... 122.28 (77.61%) Maximum spatial batch extension ... 21.49, 20.48, 15.79 au Average spatial batch extension ... 0.77, 0.71, 0.70 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5652 ( 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 ... 5652 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 404 Average number of shells per batch ... 68.15 (69.54%) Average number of basis functions per batch ... 172.46 (73.70%) Average number of large shells per batch ... 55.08 (80.81%) Average number of large basis fcns per batch ... 135.08 (78.32%) Maximum spatial batch extension ... 16.83, 15.58, 14.71 au Average spatial batch extension ... 0.87, 0.89, 0.92 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7211 ( 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 ... 7211 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 515 Average number of shells per batch ... 67.38 (68.75%) Average number of basis functions per batch ... 167.38 (71.53%) Average number of large shells per batch ... 53.69 (79.68%) Average number of large basis fcns per batch ... 130.44 (77.93%) Maximum spatial batch extension ... 18.70, 16.35, 14.91 au Average spatial batch extension ... 0.75, 0.80, 0.72 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13178 ( 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 ... 13178 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 941 Average number of shells per batch ... 65.18 (66.51%) Average number of basis functions per batch ... 161.18 (68.88%) Average number of large shells per batch ... 51.11 (78.41%) Average number of large basis fcns per batch ... 124.54 (77.27%) Maximum spatial batch extension ... 17.33, 20.31, 19.00 au Average spatial batch extension ... 0.74, 0.77, 0.81 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.217 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 417 GEPOL Volume ... 774.0941 GEPOL Surface-area ... 454.5507 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9628752848 0.000000000000 0.00106132 0.00002733 0.0052083 0.006538574 1 -232.9631417915 -0.000266506620 0.00128692 0.00003519 0.0047007 0.005908531 2 -232.9635819731 -0.000440181667 0.00207328 0.00005613 0.0037592 0.004727753 3 -232.9640843916 -0.000502418502 0.00308398 0.00008449 0.0022537 0.002836364 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -232.96436703 -0.0002826348 0.000013 0.000013 0.000058 0.000001 *** Restarting incremental Fock matrix formation *** 5 -232.96436703 -0.0000000025 0.000003 0.000013 0.000025 0.000001 6 -232.96436703 -0.0000000039 0.000007 0.000010 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59104 ( 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 0.3 sec Total number of grid points ... 59104 Total number of batches ... 934 Average number of points per batch ... 63 Average number of grid points per atom ... 4222 Average number of shells per batch ... 59.75 (60.97%) Average number of basis functions per batch ... 146.19 (62.48%) Average number of large shells per batch ... 46.81 (78.34%) Average number of large basis fcns per batch ... 112.36 (76.85%) Maximum spatial batch extension ... 13.03, 15.79, 13.85 au Average spatial batch extension ... 0.38, 0.42, 0.39 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000704175 Integrated number of electrons ... 43.999971852 Previous integrated no of electrons ... 44.006673390 Old exchange energy = -3.943190441 Eh New exchange energy = -3.943208275 Eh Exchange energy change after final integration = -0.000017834 Eh Total energy after final integration = -232.963680691 Eh Final COS-X integration done in = 1.675 sec Total Energy : -232.96368069 Eh -6339.26403 eV Last Energy change ... 6.3096e-12 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 13 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.963680691338 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000155115 -0.000181646 0.000141986 2 H : -0.000197058 -0.000167219 -0.000008560 3 C : 0.000079287 0.000510983 -0.000327070 4 C : -0.000347052 -0.000095256 0.000094071 5 C : 0.000213906 -0.000008926 0.000109427 6 C : -0.000247187 -0.000074798 0.000082206 7 C : 0.000363602 -0.000006300 0.000079619 8 C : -0.000023254 0.000054361 -0.000356288 9 H : 0.000181012 -0.000035950 0.000139117 10 H : 0.000126688 -0.000015570 0.000027844 11 H : -0.000047631 0.000114038 0.000013929 12 H : -0.000201480 0.000198663 0.000019457 13 H : 0.000044196 -0.000104647 0.000013800 14 H : 0.000209150 -0.000191331 0.000005240 Difference to translation invariance: : -0.0000009383 -0.0000035998 0.0000347787 Norm of the cartesian gradient ... 0.0011475898 RMS gradient ... 0.0001770769 MAX gradient ... 0.0005109835 ------- TIMINGS ------- Total SCF gradient time ... 3.880 sec One electron gradient .... 0.035 sec ( 0.9%) Prescreening matrices .... 0.076 sec ( 2.0%) RI-J Coulomb gradient .... 0.363 sec ( 9.3%) COSX gradient .... 1.698 sec ( 43.8%) XC gradient .... 1.049 sec ( 27.0%) CPCM gradient .... 0.286 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.280 sec ( 7.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.963680691 Eh Current gradient norm .... 0.001147590 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999678055 Lowest eigenvalues of augmented Hessian: -0.000002656 0.001460124 0.016429900 0.017286639 0.018381028 Length of the computed step .... 0.025381101 The final length of the internal step .... 0.025381101 Converting the step to cartesian space: Initial RMS(Int)= 0.0030336218 Transforming coordinates: Iter 0: RMS(Cart)= 0.0045353141 RMS(Int)= 0.7509543237 Iter 1: RMS(Cart)= 0.0000091586 RMS(Int)= 0.0000051665 Iter 2: RMS(Cart)= 0.0000000298 RMS(Int)= 0.0000000223 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000439329 0.0000050000 NO RMS gradient 0.0000785543 0.0001000000 YES MAX gradient 0.0001910422 0.0003000000 YES RMS step 0.0030336218 0.0020000000 NO MAX step 0.0057400679 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.06 Max(Dihed) 0.33 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0996 0.000106 -0.0001 1.0994 2. B(C 2,H 0) 1.0994 0.000011 -0.0000 1.0993 3. B(C 3,C 2) 1.4882 -0.000191 0.0003 1.4885 4. B(C 4,C 2) 1.4890 -0.000139 0.0002 1.4892 5. B(C 5,C 3) 1.3279 -0.000047 0.0000 1.3279 6. B(C 6,C 4) 1.3279 -0.000054 0.0000 1.3279 7. B(C 7,C 5) 1.4893 -0.000084 0.0001 1.4894 8. B(C 7,C 6) 1.4885 -0.000140 0.0001 1.4886 9. B(H 8,C 7) 1.0995 0.000096 -0.0001 1.0994 10. B(H 9,C 7) 1.0992 -0.000022 0.0000 1.0992 11. B(H 10,C 6) 1.0865 0.000102 -0.0001 1.0864 12. B(H 11,C 4) 1.0868 0.000104 -0.0001 1.0867 13. B(H 12,C 3) 1.0865 0.000094 -0.0001 1.0864 14. B(H 13,C 5) 1.0868 0.000115 -0.0001 1.0867 15. A(H 0,C 2,C 3) 110.05 0.000100 -0.03 110.02 16. A(H 0,C 2,C 4) 109.97 0.000100 -0.03 109.93 17. A(C 3,C 2,C 4) 113.03 -0.000103 0.02 113.04 18. A(H 1,C 2,C 4) 109.85 -0.000016 0.01 109.85 19. A(H 0,C 2,H 1) 103.54 -0.000147 0.06 103.59 20. A(H 1,C 2,C 3) 110.00 0.000064 -0.01 109.98 21. A(C 2,C 3,H 12) 117.00 0.000064 -0.02 116.97 22. A(C 2,C 3,C 5) 123.44 0.000057 0.01 123.44 23. A(C 5,C 3,H 12) 119.57 -0.000122 0.01 119.58 24. A(C 6,C 4,H 11) 119.46 -0.000139 0.02 119.47 25. A(C 2,C 4,H 11) 117.01 0.000093 -0.02 116.99 26. A(C 2,C 4,C 6) 123.53 0.000046 0.01 123.54 27. A(C 7,C 5,H 13) 116.99 0.000076 -0.02 116.98 28. A(C 3,C 5,H 13) 119.45 -0.000148 0.02 119.47 29. A(C 3,C 5,C 7) 123.56 0.000071 -0.00 123.55 30. A(C 4,C 6,C 7) 123.46 0.000087 -0.00 123.45 31. A(C 7,C 6,H 10) 116.98 0.000043 -0.02 116.96 32. A(C 4,C 6,H 10) 119.56 -0.000130 0.02 119.58 33. A(C 6,C 7,H 9) 110.03 0.000077 -0.02 110.01 34. A(C 5,C 7,H 9) 109.93 0.000085 -0.02 109.91 35. A(C 6,C 7,H 8) 109.94 0.000040 0.00 109.95 36. A(C 5,C 7,H 8) 109.81 -0.000040 0.03 109.83 37. A(C 5,C 7,C 6) 112.99 -0.000159 0.03 113.02 38. A(H 8,C 7,H 9) 103.74 0.000013 -0.02 103.71 39. D(C 5,C 3,C 2,H 1) -123.55 -0.000025 0.31 -123.24 40. D(H 12,C 3,C 2,H 1) 56.43 -0.000018 0.32 56.75 41. D(C 5,C 3,C 2,C 4) -0.37 -0.000071 0.32 -0.05 42. D(H 12,C 3,C 2,H 0) -57.02 0.000067 0.27 -56.74 43. D(H 12,C 3,C 2,C 4) 179.61 -0.000064 0.33 179.94 44. D(C 5,C 3,C 2,H 0) 123.00 0.000060 0.27 123.27 45. D(H 11,C 4,C 2,C 3) -179.64 0.000058 -0.33 -179.97 46. D(C 6,C 4,C 2,H 0) -123.07 -0.000072 -0.25 -123.32 47. D(H 11,C 4,C 2,H 0) 56.94 -0.000074 -0.27 56.67 48. D(H 11,C 4,C 2,H 1) -56.38 0.000056 -0.33 -56.71 49. D(C 6,C 4,C 2,H 1) 123.61 0.000058 -0.31 123.30 50. D(C 6,C 4,C 2,C 3) 0.34 0.000060 -0.30 0.04 51. D(C 7,C 5,C 3,H 12) -179.93 0.000007 -0.02 -179.95 52. D(C 7,C 5,C 3,C 2) 0.05 0.000014 -0.02 0.03 53. D(H 13,C 5,C 3,C 2) 179.99 0.000013 0.01 180.00 54. D(H 13,C 5,C 3,H 12) 0.01 0.000005 0.00 0.01 55. D(H 10,C 6,C 4,H 11) -0.01 0.000007 0.01 -0.01 56. D(H 10,C 6,C 4,C 2) -180.00 0.000005 -0.02 -180.02 57. D(C 7,C 6,C 4,H 11) 179.98 0.000011 0.01 179.99 58. D(C 7,C 6,C 4,C 2) -0.00 0.000010 -0.02 -0.02 59. D(H 8,C 7,C 6,H 10) 56.62 0.000072 0.26 56.87 60. D(H 8,C 7,C 6,C 4) -123.38 0.000067 0.26 -123.12 61. D(C 5,C 7,C 6,H 10) 179.67 -0.000063 0.32 179.99 62. D(C 5,C 7,C 6,C 4) -0.32 -0.000067 0.31 -0.01 63. D(H 9,C 7,C 5,H 13) 57.02 0.000007 -0.30 56.71 64. D(H 9,C 7,C 5,C 3) -123.04 0.000006 -0.28 -123.32 65. D(H 8,C 7,C 5,H 13) -56.51 -0.000033 -0.28 -56.78 66. D(H 8,C 7,C 5,C 3) 123.43 -0.000035 -0.25 123.18 67. D(C 6,C 7,C 5,H 13) -179.64 0.000057 -0.32 -179.96 68. D(H 9,C 7,C 6,C 4) 122.97 -0.000013 0.29 123.26 69. D(C 6,C 7,C 5,C 3) 0.30 0.000056 -0.30 0.00 70. D(H 9,C 7,C 6,H 10) -57.04 -0.000009 0.30 -56.74 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.049818 -0.556179 -1.262112 H -0.053308 -0.554770 0.465692 C 0.013096 0.121371 -0.398698 C 1.325828 0.822984 -0.396144 C -1.146818 1.055349 -0.400550 C 1.448718 2.145231 -0.396526 C -1.023875 2.377590 -0.400776 C 0.288866 3.079551 -0.398886 H 0.351940 3.754673 0.466457 H 0.354892 3.756191 -1.262653 H -1.914905 2.999158 -0.402415 H -2.138284 0.610458 -0.401905 H 2.216857 0.201448 -0.393626 H 2.440203 2.590123 -0.394458 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.094143 -1.051026 -2.385046 1 H 1.0000 0 1.008 -0.100738 -1.048364 0.880030 2 C 6.0000 0 12.011 0.024747 0.229359 -0.753431 3 C 6.0000 0 12.011 2.505452 1.555214 -0.748604 4 C 6.0000 0 12.011 -2.167173 1.994321 -0.756931 5 C 6.0000 0 12.011 2.737681 4.053900 -0.749325 6 C 6.0000 0 12.011 -1.934844 4.492994 -0.757357 7 C 6.0000 0 12.011 0.545877 5.819509 -0.753785 8 H 1.0000 0 1.008 0.665070 7.095304 0.881476 9 H 1.0000 0 1.008 0.670648 7.098172 -2.386068 10 H 1.0000 0 1.008 -3.618645 5.667588 -0.760453 11 H 1.0000 0 1.008 -4.040772 1.153599 -0.759490 12 H 1.0000 0 1.008 4.189252 0.380682 -0.743845 13 H 1.0000 0 1.008 4.611316 4.894623 -0.745417 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.727807772790 0.00000000 0.00000000 C 1 2 0 1.099325358318 38.20635229 0.00000000 C 3 1 2 1.488466680584 110.01944356 117.53935246 C 3 1 2 1.489200825787 109.93731532 242.65170193 C 4 3 1 1.327946092689 123.43278322 123.26954177 C 5 3 1 1.327944236827 123.52930752 236.67708579 C 7 5 3 1.488637509144 123.44682365 0.00000000 H 8 7 5 1.099357268241 109.94835836 236.87576293 H 8 7 5 1.099224416854 110.01315967 123.26010388 H 7 5 3 1.086408399520 119.58684145 179.98519409 H 5 3 1 1.086708225853 116.99182340 56.66876558 H 4 3 1 1.086390656886 116.97946267 303.25514497 H 6 4 3 1.086726852130 119.47611185 179.99412495 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.265083502634 0.00000000 0.00000000 C 1 2 0 2.077423859296 38.20635229 0.00000000 C 3 1 2 2.812794385770 110.01944356 117.53935246 C 3 1 2 2.814181719146 109.93731532 242.65170193 C 4 3 1 2.509454435793 123.43278322 123.26954177 C 5 3 1 2.509450928721 123.52930752 236.67708579 C 7 5 3 2.813117204965 123.44682365 0.00000000 H 8 7 5 2.077484160310 109.94835836 236.87576293 H 8 7 5 2.077233107573 110.01315967 123.26010388 H 7 5 3 2.053014344685 119.58684145 179.98519409 H 5 3 1 2.053580934341 116.99182340 56.66876558 H 4 3 1 2.052980815965 116.97946267 303.25514497 H 6 4 3 2.053616132904 119.47611185 179.99412495 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.689e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.014 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15137 ( 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 ... 15137 Total number of batches ... 243 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 64.03 (65.34%) Average number of basis functions per batch ... 157.16 (67.16%) Average number of large shells per batch ... 50.25 (78.48%) Average number of large basis fcns per batch ... 121.56 (77.35%) Maximum spatial batch extension ... 21.49, 19.36, 14.05 au Average spatial batch extension ... 0.77, 0.73, 0.69 au Time for grid setup = 0.052 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5649 ( 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 ... 5649 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 404 Average number of shells per batch ... 67.77 (69.15%) Average number of basis functions per batch ... 171.31 (73.21%) Average number of large shells per batch ... 54.15 (79.91%) Average number of large basis fcns per batch ... 132.77 (77.50%) Maximum spatial batch extension ... 16.83, 14.13, 14.41 au Average spatial batch extension ... 0.87, 0.87, 0.92 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7212 ( 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 ... 7212 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 515 Average number of shells per batch ... 67.25 (68.62%) Average number of basis functions per batch ... 166.38 (71.10%) Average number of large shells per batch ... 53.56 (79.65%) Average number of large basis fcns per batch ... 130.06 (78.17%) Maximum spatial batch extension ... 15.04, 15.52, 14.91 au Average spatial batch extension ... 0.72, 0.76, 0.72 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13177 ( 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 ... 13177 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 941 Average number of shells per batch ... 64.68 (66.00%) Average number of basis functions per batch ... 158.96 (67.93%) Average number of large shells per batch ... 50.89 (78.69%) Average number of large basis fcns per batch ... 123.61 (77.76%) Maximum spatial batch extension ... 20.23, 20.31, 18.98 au Average spatial batch extension ... 0.81, 0.76, 0.80 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.218 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 417 GEPOL Volume ... 774.0346 GEPOL Surface-area ... 454.4402 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- 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 -232.9643529655 0.000000000000 0.00006072 0.00000173 0.0005524 0.000675493 1 -232.9643557962 -0.000002830768 0.00010842 0.00000320 0.0005023 0.000610376 2 -232.9643604747 -0.000004678413 0.00017369 0.00000511 0.0004031 0.000488358 *** 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 3 -232.96436581 -0.0000053393 0.000242 0.000242 0.000260 0.000008 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59106 ( 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 0.3 sec Total number of grid points ... 59106 Total number of batches ... 933 Average number of points per batch ... 63 Average number of grid points per atom ... 4222 Average number of shells per batch ... 59.58 (60.79%) Average number of basis functions per batch ... 145.69 (62.26%) Average number of large shells per batch ... 46.46 (77.98%) Average number of large basis fcns per batch ... 111.24 (76.35%) Maximum spatial batch extension ... 14.15, 15.31, 13.85 au Average spatial batch extension ... 0.39, 0.42, 0.38 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000704422 Integrated number of electrons ... 43.999971977 Previous integrated no of electrons ... 44.006676102 Old exchange energy = -3.943182530 Eh New exchange energy = -3.943200443 Eh Exchange energy change after final integration = -0.000017914 Eh Total energy after final integration = -232.963682306 Eh Final COS-X integration done in = 1.670 sec Total Energy : -232.96368231 Eh -6339.26408 eV Last Energy change ... -3.0005e-06 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 Total SCF time: 0 days 0 hours 0 min 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.963682306037 ------------------------- -------------------- ************************************************************ * Program running with 8 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 ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000147340 -0.000121092 0.000096027 2 H : -0.000170641 -0.000082692 -0.000030718 3 C : 0.000004960 0.000285026 -0.000178081 4 C : -0.000179487 -0.000114193 0.000054950 5 C : 0.000058881 -0.000011883 0.000077416 6 C : -0.000080315 -0.000045773 0.000045946 7 C : 0.000187519 0.000050889 0.000033407 8 C : 0.000031113 0.000064969 -0.000182650 9 H : 0.000161957 -0.000044526 0.000053332 10 H : 0.000129156 0.000000079 0.000029447 11 H : 0.000019885 0.000097404 0.000003127 12 H : -0.000124571 0.000202427 0.000005558 13 H : -0.000019311 -0.000088025 -0.000002078 14 H : 0.000127302 -0.000194861 -0.000006792 Difference to translation invariance: : -0.0000008903 -0.0000022522 -0.0000011105 Norm of the cartesian gradient ... 0.0007202743 RMS gradient ... 0.0001111407 MAX gradient ... 0.0002850259 ------- TIMINGS ------- Total SCF gradient time ... 3.905 sec One electron gradient .... 0.036 sec ( 0.9%) Prescreening matrices .... 0.076 sec ( 1.9%) RI-J Coulomb gradient .... 0.366 sec ( 9.4%) COSX gradient .... 1.692 sec ( 43.3%) XC gradient .... 1.040 sec ( 26.6%) CPCM gradient .... 0.284 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.006 sec ( 0.1%) Potential .... 0.278 sec ( 7.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 70 Current Energy .... -232.963682306 Eh Current gradient norm .... 0.000720274 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999980904 Lowest eigenvalues of augmented Hessian: -0.000001176 0.001711963 0.016429664 0.017220187 0.018370995 Length of the computed step .... 0.006180021 The final length of the internal step .... 0.006180021 Converting the step to cartesian space: Initial RMS(Int)= 0.0007386538 Transforming coordinates: Iter 0: RMS(Cart)= 0.0010593668 RMS(Int)= 1.6788924460 Iter 1: RMS(Cart)= 0.0000006651 RMS(Int)= 0.0000004163 Iter 2: RMS(Cart)= 0.0000000006 RMS(Int)= 0.0000000005 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000016147 0.0000050000 YES RMS gradient 0.0000441207 0.0001000000 YES MAX gradient 0.0001012308 0.0003000000 YES RMS step 0.0007386538 0.0020000000 YES MAX step 0.0017242744 0.0040000000 YES ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.07 Max(Dihed) 0.10 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.0994 0.000036 -0.0001 1.0993 2. B(C 2,H 0) 1.0993 0.000008 -0.0000 1.0993 3. B(C 3,C 2) 1.4885 -0.000071 0.0002 1.4887 4. B(C 4,C 2) 1.4892 -0.000051 0.0002 1.4894 5. B(C 5,C 3) 1.3279 -0.000008 -0.0000 1.3279 6. B(C 6,C 4) 1.3279 -0.000009 -0.0000 1.3279 7. B(C 7,C 5) 1.4894 -0.000020 0.0000 1.4894 8. B(C 7,C 6) 1.4886 -0.000041 0.0001 1.4887 9. B(H 8,C 7) 1.0994 0.000024 -0.0001 1.0993 10. B(H 9,C 7) 1.0992 -0.000016 0.0001 1.0993 11. B(H 10,C 6) 1.0864 0.000037 -0.0001 1.0863 12. B(H 11,C 4) 1.0867 0.000033 -0.0001 1.0866 13. B(H 12,C 3) 1.0864 0.000032 -0.0001 1.0863 14. B(H 13,C 5) 1.0867 0.000039 -0.0001 1.0866 15. A(H 0,C 2,C 3) 110.02 0.000062 -0.04 109.98 16. A(H 0,C 2,C 4) 109.94 0.000062 -0.04 109.90 17. A(C 3,C 2,C 4) 113.04 -0.000061 0.01 113.05 18. A(H 1,C 2,C 4) 109.85 -0.000009 0.02 109.87 19. A(H 0,C 2,H 1) 103.59 -0.000097 0.07 103.66 20. A(H 1,C 2,C 3) 109.99 0.000042 -0.01 109.98 21. A(C 2,C 3,H 12) 116.98 0.000052 -0.02 116.96 22. A(C 2,C 3,C 5) 123.43 0.000037 -0.00 123.43 23. A(C 5,C 3,H 12) 119.59 -0.000088 0.03 119.61 24. A(C 6,C 4,H 11) 119.48 -0.000098 0.03 119.51 25. A(C 2,C 4,H 11) 116.99 0.000075 -0.03 116.96 26. A(C 2,C 4,C 6) 123.53 0.000023 -0.00 123.53 27. A(C 7,C 5,H 13) 116.98 0.000060 -0.02 116.96 28. A(C 3,C 5,H 13) 119.48 -0.000101 0.03 119.51 29. A(C 3,C 5,C 7) 123.54 0.000041 -0.01 123.53 30. A(C 4,C 6,C 7) 123.45 0.000056 -0.02 123.43 31. A(C 7,C 6,H 10) 116.97 0.000034 -0.01 116.95 32. A(C 4,C 6,H 10) 119.59 -0.000089 0.03 119.62 33. A(C 6,C 7,H 9) 110.01 0.000048 -0.03 109.99 34. A(C 5,C 7,H 9) 109.92 0.000052 -0.03 109.89 35. A(C 6,C 7,H 8) 109.95 0.000028 0.01 109.96 36. A(C 5,C 7,H 8) 109.84 -0.000023 0.04 109.87 37. A(C 5,C 7,C 6) 113.01 -0.000096 0.03 113.04 38. A(H 8,C 7,H 9) 103.71 -0.000001 -0.03 103.69 39. D(C 5,C 3,C 2,H 1) -123.24 -0.000013 0.08 -123.16 40. D(H 12,C 3,C 2,H 1) 56.75 -0.000010 0.08 56.83 41. D(C 5,C 3,C 2,C 4) -0.05 -0.000037 0.10 0.05 42. D(H 12,C 3,C 2,H 0) -56.74 0.000049 0.02 -56.72 43. D(H 12,C 3,C 2,C 4) 179.94 -0.000034 0.10 180.04 44. D(C 5,C 3,C 2,H 0) 123.27 0.000046 0.02 123.29 45. D(H 11,C 4,C 2,C 3) -179.97 0.000030 -0.10 -180.07 46. D(C 6,C 4,C 2,H 0) -123.32 -0.000051 -0.01 -123.33 47. D(H 11,C 4,C 2,H 0) 56.67 -0.000053 -0.02 56.65 48. D(H 11,C 4,C 2,H 1) -56.71 0.000034 -0.09 -56.80 49. D(C 6,C 4,C 2,H 1) 123.30 0.000036 -0.08 123.22 50. D(C 6,C 4,C 2,C 3) 0.04 0.000032 -0.09 -0.05 51. D(C 7,C 5,C 3,H 12) -179.95 0.000005 -0.02 -179.97 52. D(C 7,C 5,C 3,C 2) 0.03 0.000008 -0.02 0.01 53. D(H 13,C 5,C 3,C 2) 179.99 0.000006 0.00 180.00 54. D(H 13,C 5,C 3,H 12) 0.01 0.000003 0.00 0.01 55. D(H 10,C 6,C 4,H 11) -0.01 0.000005 -0.00 -0.01 56. D(H 10,C 6,C 4,C 2) 179.99 0.000004 -0.01 179.97 57. D(C 7,C 6,C 4,H 11) 179.99 0.000004 0.01 180.00 58. D(C 7,C 6,C 4,C 2) -0.01 0.000003 -0.00 -0.02 59. D(H 8,C 7,C 6,H 10) 56.88 0.000043 0.01 56.89 60. D(H 8,C 7,C 6,C 4) -123.12 0.000044 0.00 -123.12 61. D(C 5,C 7,C 6,H 10) 179.99 -0.000033 0.09 180.08 62. D(C 5,C 7,C 6,C 4) -0.01 -0.000032 0.08 0.07 63. D(H 9,C 7,C 5,H 13) 56.71 -0.000004 -0.05 56.66 64. D(H 9,C 7,C 5,C 3) -123.32 -0.000006 -0.03 -123.36 65. D(H 8,C 7,C 5,H 13) -56.79 -0.000019 -0.03 -56.81 66. D(H 8,C 7,C 5,C 3) 123.18 -0.000021 -0.01 123.17 67. D(C 6,C 7,C 5,H 13) -179.96 0.000029 -0.09 -180.05 68. D(H 9,C 7,C 6,C 4) 123.26 0.000003 0.04 123.30 69. D(C 6,C 7,C 5,C 3) -0.00 0.000027 -0.07 -0.07 70. D(H 9,C 7,C 6,H 10) -56.74 0.000002 0.05 -56.69 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 13 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.049918 -0.556069 -1.261462 H -0.053005 -0.553859 0.467076 C 0.013019 0.121305 -0.397947 C 1.326036 0.822884 -0.396466 C -1.147059 1.055345 -0.400780 C 1.448967 2.145120 -0.396626 C -1.024118 2.377580 -0.400976 C 0.288903 3.079239 -0.398060 H 0.351680 3.754359 0.467206 H 0.355037 3.756275 -1.261577 H -1.914762 2.999557 -0.403531 H -2.138224 0.609965 -0.403072 H 2.216707 0.200953 -0.394970 H 2.440127 2.590527 -0.395415 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.094332 -1.050818 -2.383818 1 H 1.0000 0 1.008 -0.100164 -1.046641 0.882645 2 C 6.0000 0 12.011 0.024602 0.229234 -0.752010 3 C 6.0000 0 12.011 2.505845 1.555025 -0.749213 4 C 6.0000 0 12.011 -2.167627 1.994313 -0.757364 5 C 6.0000 0 12.011 2.738150 4.053688 -0.749514 6 C 6.0000 0 12.011 -1.935302 4.492975 -0.757734 7 C 6.0000 0 12.011 0.545948 5.818918 -0.752225 8 H 1.0000 0 1.008 0.664580 7.094709 0.882891 9 H 1.0000 0 1.008 0.670922 7.098331 -2.384036 10 H 1.0000 0 1.008 -3.618377 5.668341 -0.762563 11 H 1.0000 0 1.008 -4.040658 1.152667 -0.761696 12 H 1.0000 0 1.008 4.188970 0.379746 -0.746384 13 H 1.0000 0 1.008 4.611172 4.895386 -0.747227 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.728541974722 0.00000000 0.00000000 C 1 2 0 1.099298075105 38.16826992 0.00000000 C 3 1 2 1.488700858287 109.97847204 117.54670996 C 3 1 2 1.489368175528 109.89801357 242.61364451 C 4 3 1 1.327937834585 123.42830801 123.29115761 C 5 3 1 1.327938429663 123.52725897 236.66618955 C 7 5 3 1.488743688717 123.43134707 0.00000000 H 8 7 5 1.099278679799 109.95986627 236.87901348 H 8 7 5 1.099278309084 109.98638575 123.30286762 H 7 5 3 1.086328416380 119.61617418 179.97492281 H 5 3 1 1.086635521080 116.96401689 56.64809692 H 4 3 1 1.086322034275 116.95779711 303.27739990 H 6 4 3 1.086640495262 119.50976936 179.99558508 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.266470943212 0.00000000 0.00000000 C 1 2 0 2.077372301496 38.16826992 0.00000000 C 3 1 2 2.813236917496 109.97847204 117.54670996 C 3 1 2 2.814497964325 109.89801357 242.61364451 C 4 3 1 2.509438830238 123.42830801 123.29115761 C 5 3 1 2.509439954773 123.52725897 236.66618955 C 7 5 3 2.813317855278 123.43134707 0.00000000 H 8 7 5 2.077335649678 109.95986627 236.87901348 H 8 7 5 2.077334949128 109.98638575 123.30286762 H 7 5 3 2.052863198455 119.61617418 179.97492281 H 5 3 1 2.053443542232 116.96401689 56.64809692 H 4 3 1 2.052851138024 116.95779711 303.27739990 H 6 4 3 2.053452942073 119.50976936 179.99558508 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10H basis set group => 1 Atom 11H basis set group => 1 Atom 12H basis set group => 1 Atom 13H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10H basis set group => 1 Atom 11H basis set group => 1 Atom 12H basis set group => 1 Atom 13H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 168 # of primitive gaussian functions ... 340 # of contracted shells ... 98 # of contracted basis functions ... 234 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 208 # of primitive gaussian functions ... 548 # of contracted shells ... 130 # of contracted aux-basis functions ... 382 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.001 sec) 4699 of 4851 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.017 sec) Shell pair data done in ( 0.019 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.233 sec ( 0.004 min) One electron matrix time ... 0.030 sec ( 0.001 min) = 13.1% Schwartz matrix evaluation time ... 0.158 sec ( 0.003 min) = 67.9% Two index repulsion integral time ... 0.003 sec ( 0.000 min) = 1.4% Cholesky decomposition of V ... 0.002 sec ( 0.000 min) = 1.0% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 382 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... CHD Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 44 Basis Dimension Dim .... 234 Nuclear Repulsion ENuc .... 219.3976712295 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.690e-05 Time for diagonalization ... 0.008 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.013 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: CHD.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 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) ... 16288 ( 0.0 sec) # of grid points (after weights+screening) ... 15137 ( 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 ... 15137 Total number of batches ... 244 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 63.69 (64.99%) Average number of basis functions per batch ... 156.62 (66.93%) Average number of large shells per batch ... 49.94 (78.41%) Average number of large basis fcns per batch ... 121.06 (77.29%) Maximum spatial batch extension ... 22.20, 21.61, 20.05 au Average spatial batch extension ... 0.82, 0.80, 0.73 au Time for grid setup = 0.053 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6040 ( 0.0 sec) # of grid points (after weights+screening) ... 5649 ( 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 ... 5649 Total number of batches ... 96 Average number of points per batch ... 58 Average number of grid points per atom ... 404 Average number of shells per batch ... 67.69 (69.07%) Average number of basis functions per batch ... 171.23 (73.18%) Average number of large shells per batch ... 54.15 (80.00%) Average number of large basis fcns per batch ... 132.77 (77.54%) Maximum spatial batch extension ... 16.83, 14.13, 14.41 au Average spatial batch extension ... 0.87, 0.87, 0.91 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7724 ( 0.0 sec) # of grid points (after weights+screening) ... 7213 ( 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 ... 7213 Total number of batches ... 118 Average number of points per batch ... 61 Average number of grid points per atom ... 515 Average number of shells per batch ... 67.25 (68.62%) Average number of basis functions per batch ... 166.38 (71.10%) Average number of large shells per batch ... 53.56 (79.65%) Average number of large basis fcns per batch ... 129.81 (78.02%) Maximum spatial batch extension ... 18.71, 15.52, 14.91 au Average spatial batch extension ... 0.78, 0.78, 0.76 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14152 ( 0.0 sec) # of grid points (after weights+screening) ... 13178 ( 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 ... 13178 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 941 Average number of shells per batch ... 64.50 (65.82%) Average number of basis functions per batch ... 158.43 (67.70%) Average number of large shells per batch ... 51.04 (79.13%) Average number of large basis fcns per batch ... 123.96 (78.25%) Maximum spatial batch extension ... 20.23, 18.63, 14.94 au Average spatial batch extension ... 0.78, 0.73, 0.70 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.221 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 417 GEPOL Volume ... 774.0502 GEPOL Surface-area ... 454.4238 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -232.96436822 -232.9643682196 0.000155 0.000155 0.000012 0.000000 *** Restarting incremental Fock matrix formation *** 1 -232.96436842 -0.0000002032 0.000141 0.000493 0.000107 0.000004 2 -232.96436935 -0.0000009277 0.000014 0.000055 0.000013 0.000000 3 -232.96436936 -0.0000000062 0.000016 0.000032 0.000012 0.000000 4 -232.96436936 -0.0000000016 0.000008 0.000014 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 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) ... 64424 ( 0.0 sec) # of grid points (after weights+screening) ... 59105 ( 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 0.3 sec Total number of grid points ... 59105 Total number of batches ... 934 Average number of points per batch ... 63 Average number of grid points per atom ... 4222 Average number of shells per batch ... 59.61 (60.83%) Average number of basis functions per batch ... 145.64 (62.24%) Average number of large shells per batch ... 46.58 (78.15%) Average number of large basis fcns per batch ... 111.77 (76.74%) Maximum spatial batch extension ... 14.15, 15.30, 13.85 au Average spatial batch extension ... 0.39, 0.42, 0.38 au Final grid set up in 0.3 sec Final integration ... done ( 0.3 sec) Change in XC energy ... 0.000704378 Integrated number of electrons ... 43.999972101 Previous integrated no of electrons ... 44.006676788 Old exchange energy = -3.943179018 Eh New exchange energy = -3.943196809 Eh Exchange energy change after final integration = -0.000017791 Eh Total energy after final integration = -232.963682770 Eh Final COS-X integration done in = 1.678 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.96368277 Eh -6339.26409 eV Components: Nuclear Repulsion : 219.39767123 Eh 5970.11415 eV Electronic Energy : -452.36135400 Eh -12309.37824 eV One Electron Energy: -747.76086893 Eh -20347.60770 eV Two Electron Energy: 295.39951493 Eh 8038.22946 eV CPCM Dielectric : -0.00424979 Eh -0.11564 eV Virial components: Potential Energy : -464.83760164 Eh -12648.87420 eV Kinetic Energy : 231.87391887 Eh 6309.61011 eV Virial Ratio : 2.00469981 DFT components: N(Alpha) : 21.999986050362 electrons N(Beta) : 21.999986050362 electrons N(Total) : 43.999972100723 electrons E(X) : -29.405797883119 Eh E(C) : -1.698670380638 Eh E(XC) : -31.104468263757 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.02948990 Charge-correction : -0.00005236 Eh -0.00142 eV Free-energy (cav+disp) : 0.00347680 Eh 0.09461 eV Corrected G(solv) : -232.96025833 Eh -6339.17091 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3215e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.3707e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5865e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6995e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (CHD.gbw) **** **** DENSITY FILE WAS UPDATED (CHD.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHD.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 -10.031903 -272.9820 1 1.0000 -10.031887 -272.9815 2 1.0000 -10.027132 -272.8521 3 1.0000 -10.027116 -272.8517 4 1.0000 -10.026305 -272.8296 5 1.0000 -10.026303 -272.8296 6 1.0000 -0.810254 -22.0481 7 1.0000 -0.718109 -19.5407 8 1.0000 -0.715465 -19.4688 9 1.0000 -0.605250 -16.4697 10 1.0000 -0.553982 -15.0746 11 1.0000 -0.484375 -13.1805 12 1.0000 -0.445616 -12.1258 13 1.0000 -0.418462 -11.3869 14 1.0000 -0.415063 -11.2945 15 1.0000 -0.388914 -10.5829 16 1.0000 -0.388014 -10.5584 17 1.0000 -0.364462 -9.9175 18 1.0000 -0.326335 -8.8800 19 1.0000 -0.293047 -7.9742 20 1.0000 -0.253226 -6.8906 21 1.0000 -0.219696 -5.9782 22 0.0000 -0.007588 -0.2065 23 0.0000 0.020467 0.5569 24 0.0000 0.031395 0.8543 25 0.0000 0.058494 1.5917 26 0.0000 0.074592 2.0298 27 0.0000 0.081681 2.2226 28 0.0000 0.093301 2.5389 29 0.0000 0.101249 2.7551 30 0.0000 0.111368 3.0305 31 0.0000 0.128149 3.4871 32 0.0000 0.130824 3.5599 33 0.0000 0.191089 5.1998 34 0.0000 0.197788 5.3821 35 0.0000 0.213568 5.8115 36 0.0000 0.222831 6.0635 37 0.0000 0.223668 6.0863 38 0.0000 0.230412 6.2698 39 0.0000 0.230531 6.2731 40 0.0000 0.232547 6.3279 41 0.0000 0.282751 7.6941 42 0.0000 0.293347 7.9824 43 0.0000 0.297146 8.0858 44 0.0000 0.312852 8.5131 45 0.0000 0.319790 8.7019 46 0.0000 0.338657 9.2153 47 0.0000 0.356439 9.6992 48 0.0000 0.387450 10.5430 49 0.0000 0.390403 10.6234 50 0.0000 0.403921 10.9913 51 0.0000 0.404952 11.0193 52 0.0000 0.408601 11.1186 53 0.0000 0.419940 11.4271 54 0.0000 0.421595 11.4722 55 0.0000 0.430293 11.7089 56 0.0000 0.437652 11.9091 57 0.0000 0.446173 12.1410 58 0.0000 0.450639 12.2625 59 0.0000 0.451509 12.2862 60 0.0000 0.455263 12.3883 61 0.0000 0.489441 13.3184 62 0.0000 0.512383 13.9427 63 0.0000 0.586273 15.9533 64 0.0000 0.586345 15.9552 65 0.0000 0.611545 16.6410 66 0.0000 0.626819 17.0566 67 0.0000 0.630612 17.1598 68 0.0000 0.654727 17.8160 69 0.0000 0.655015 17.8239 70 0.0000 0.719983 19.5917 71 0.0000 0.732353 19.9283 72 0.0000 0.737227 20.0610 73 0.0000 0.746961 20.3258 74 0.0000 0.771871 21.0037 75 0.0000 0.841233 22.8911 76 0.0000 0.915991 24.9254 77 0.0000 0.919756 25.0278 78 0.0000 0.939606 25.5680 79 0.0000 0.957421 26.0527 80 0.0000 0.984419 26.7874 81 0.0000 0.994528 27.0625 82 0.0000 1.001762 27.2593 83 0.0000 1.014868 27.6160 84 0.0000 1.036295 28.1990 85 0.0000 1.067908 29.0593 86 0.0000 1.097664 29.8690 87 0.0000 1.155528 31.4435 88 0.0000 1.165956 31.7273 89 0.0000 1.172301 31.8999 90 0.0000 1.198884 32.6233 91 0.0000 1.204342 32.7718 92 0.0000 1.223805 33.3014 93 0.0000 1.226887 33.3853 94 0.0000 1.249512 34.0009 95 0.0000 1.285840 34.9895 96 0.0000 1.348203 36.6865 97 0.0000 1.440484 39.1976 98 0.0000 1.445200 39.3259 99 0.0000 1.446776 39.3688 100 0.0000 1.457161 39.6514 101 0.0000 1.466440 39.9039 102 0.0000 1.477014 40.1916 103 0.0000 1.486080 40.4383 104 0.0000 1.517899 41.3041 105 0.0000 1.519146 41.3381 106 0.0000 1.590867 43.2897 107 0.0000 1.615118 43.9496 108 0.0000 1.615660 43.9643 109 0.0000 1.639387 44.6100 110 0.0000 1.648937 44.8699 111 0.0000 1.652129 44.9567 112 0.0000 1.685998 45.8783 113 0.0000 1.725101 46.9424 114 0.0000 1.739445 47.3327 115 0.0000 1.751621 47.6640 116 0.0000 1.818895 49.4947 117 0.0000 1.910629 51.9908 118 0.0000 1.911200 52.0064 119 0.0000 1.915103 52.1126 120 0.0000 1.918308 52.1998 121 0.0000 1.942465 52.8572 122 0.0000 1.992311 54.2135 123 0.0000 2.005159 54.5632 124 0.0000 2.069771 56.3213 125 0.0000 2.090775 56.8929 126 0.0000 2.096807 57.0570 127 0.0000 2.100354 57.1535 128 0.0000 2.202283 59.9272 129 0.0000 2.202854 59.9427 130 0.0000 2.227685 60.6184 131 0.0000 2.266951 61.6869 132 0.0000 2.294444 62.4350 133 0.0000 2.348982 63.9191 134 0.0000 2.358348 64.1739 135 0.0000 2.362251 64.2801 136 0.0000 2.437698 66.3331 137 0.0000 2.474891 67.3452 138 0.0000 2.478013 67.4302 139 0.0000 2.480335 67.4933 140 0.0000 2.499680 68.0198 141 0.0000 2.539827 69.1122 142 0.0000 2.571065 69.9622 143 0.0000 2.583262 70.2941 144 0.0000 2.601173 70.7815 145 0.0000 2.622886 71.3724 146 0.0000 2.630979 71.5926 147 0.0000 2.654624 72.2360 148 0.0000 2.667316 72.5813 149 0.0000 2.684524 73.0496 150 0.0000 2.730781 74.3083 151 0.0000 2.731286 74.3221 152 0.0000 2.748067 74.7787 153 0.0000 2.772931 75.4553 154 0.0000 2.777104 75.5688 155 0.0000 2.795683 76.0744 156 0.0000 2.864514 77.9474 157 0.0000 2.865395 77.9714 158 0.0000 2.888244 78.5931 159 0.0000 2.894260 78.7568 160 0.0000 2.914606 79.3105 161 0.0000 2.921118 79.4877 162 0.0000 2.957845 80.4870 163 0.0000 2.962222 80.6062 164 0.0000 2.972807 80.8942 165 0.0000 3.046517 82.8999 166 0.0000 3.093208 84.1705 167 0.0000 3.100134 84.3589 168 0.0000 3.105831 84.5140 169 0.0000 3.123153 84.9853 170 0.0000 3.147893 85.6585 171 0.0000 3.164653 86.1146 172 0.0000 3.175930 86.4215 173 0.0000 3.181840 86.5823 174 0.0000 3.187695 86.7416 175 0.0000 3.192669 86.8769 176 0.0000 3.199722 87.0689 177 0.0000 3.210084 87.3508 178 0.0000 3.262663 88.7816 179 0.0000 3.275699 89.1363 180 0.0000 3.314323 90.1873 181 0.0000 3.326958 90.5311 182 0.0000 3.348621 91.1206 183 0.0000 3.375462 91.8510 184 0.0000 3.377496 91.9063 185 0.0000 3.430920 93.3601 186 0.0000 3.438200 93.5582 187 0.0000 3.491252 95.0018 188 0.0000 3.501643 95.2846 189 0.0000 3.533030 96.1386 190 0.0000 3.643503 99.1448 191 0.0000 3.685699 100.2930 192 0.0000 3.689189 100.3879 193 0.0000 3.717364 101.1546 194 0.0000 3.745475 101.9196 195 0.0000 3.761167 102.3465 196 0.0000 3.762492 102.3826 197 0.0000 3.795869 103.2909 198 0.0000 3.856838 104.9499 199 0.0000 3.872791 105.3840 200 0.0000 3.943017 107.2950 201 0.0000 3.952037 107.5404 202 0.0000 3.972203 108.0891 203 0.0000 3.981643 108.3460 204 0.0000 4.012033 109.1730 205 0.0000 4.084182 111.1363 206 0.0000 4.099158 111.5438 207 0.0000 4.115257 111.9818 208 0.0000 4.261366 115.9577 209 0.0000 4.344437 118.2181 210 0.0000 4.352241 118.4305 211 0.0000 4.379433 119.1704 212 0.0000 4.411599 120.0457 213 0.0000 4.470122 121.6382 214 0.0000 4.496388 122.3529 215 0.0000 4.503251 122.5397 216 0.0000 4.596244 125.0702 217 0.0000 4.650734 126.5529 218 0.0000 4.695977 127.7840 219 0.0000 4.710851 128.1888 220 0.0000 4.799316 130.5960 221 0.0000 4.804461 130.7360 222 0.0000 4.829347 131.4132 223 0.0000 4.894125 133.1759 224 0.0000 5.100853 138.8013 225 0.0000 5.205442 141.6473 226 0.0000 5.378831 146.3654 227 0.0000 5.398274 146.8945 228 0.0000 22.016864 599.1093 229 0.0000 22.168567 603.2374 230 0.0000 22.426224 610.2486 231 0.0000 22.609812 615.2443 232 0.0000 22.845394 621.6548 233 0.0000 22.912843 623.4901 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.031903 -272.9820 1 1.0000 -10.031887 -272.9815 2 1.0000 -10.027132 -272.8521 3 1.0000 -10.027116 -272.8517 4 1.0000 -10.026305 -272.8296 5 1.0000 -10.026303 -272.8296 6 1.0000 -0.810254 -22.0481 7 1.0000 -0.718109 -19.5407 8 1.0000 -0.715465 -19.4688 9 1.0000 -0.605250 -16.4697 10 1.0000 -0.553982 -15.0746 11 1.0000 -0.484375 -13.1805 12 1.0000 -0.445616 -12.1258 13 1.0000 -0.418462 -11.3869 14 1.0000 -0.415063 -11.2945 15 1.0000 -0.388914 -10.5829 16 1.0000 -0.388014 -10.5584 17 1.0000 -0.364462 -9.9175 18 1.0000 -0.326335 -8.8800 19 1.0000 -0.293047 -7.9742 20 1.0000 -0.253226 -6.8906 21 1.0000 -0.219696 -5.9782 22 0.0000 -0.007588 -0.2065 23 0.0000 0.020467 0.5569 24 0.0000 0.031395 0.8543 25 0.0000 0.058494 1.5917 26 0.0000 0.074592 2.0298 27 0.0000 0.081681 2.2226 28 0.0000 0.093301 2.5389 29 0.0000 0.101249 2.7551 30 0.0000 0.111368 3.0305 31 0.0000 0.128149 3.4871 32 0.0000 0.130824 3.5599 33 0.0000 0.191089 5.1998 34 0.0000 0.197788 5.3821 35 0.0000 0.213568 5.8115 36 0.0000 0.222831 6.0635 37 0.0000 0.223668 6.0863 38 0.0000 0.230412 6.2698 39 0.0000 0.230531 6.2731 40 0.0000 0.232547 6.3279 41 0.0000 0.282751 7.6941 42 0.0000 0.293347 7.9824 43 0.0000 0.297146 8.0858 44 0.0000 0.312852 8.5131 45 0.0000 0.319790 8.7019 46 0.0000 0.338657 9.2153 47 0.0000 0.356439 9.6992 48 0.0000 0.387450 10.5430 49 0.0000 0.390403 10.6234 50 0.0000 0.403921 10.9913 51 0.0000 0.404952 11.0193 52 0.0000 0.408601 11.1186 53 0.0000 0.419940 11.4271 54 0.0000 0.421595 11.4722 55 0.0000 0.430293 11.7089 56 0.0000 0.437652 11.9091 57 0.0000 0.446173 12.1410 58 0.0000 0.450639 12.2625 59 0.0000 0.451509 12.2862 60 0.0000 0.455263 12.3883 61 0.0000 0.489441 13.3184 62 0.0000 0.512383 13.9427 63 0.0000 0.586273 15.9533 64 0.0000 0.586345 15.9552 65 0.0000 0.611545 16.6410 66 0.0000 0.626819 17.0566 67 0.0000 0.630612 17.1598 68 0.0000 0.654727 17.8160 69 0.0000 0.655015 17.8239 70 0.0000 0.719983 19.5917 71 0.0000 0.732353 19.9283 72 0.0000 0.737227 20.0610 73 0.0000 0.746961 20.3258 74 0.0000 0.771871 21.0037 75 0.0000 0.841233 22.8911 76 0.0000 0.915991 24.9254 77 0.0000 0.919756 25.0278 78 0.0000 0.939606 25.5680 79 0.0000 0.957421 26.0527 80 0.0000 0.984419 26.7874 81 0.0000 0.994528 27.0625 82 0.0000 1.001762 27.2593 83 0.0000 1.014868 27.6160 84 0.0000 1.036295 28.1990 85 0.0000 1.067908 29.0593 86 0.0000 1.097664 29.8690 87 0.0000 1.155528 31.4435 88 0.0000 1.165956 31.7273 89 0.0000 1.172301 31.8999 90 0.0000 1.198884 32.6233 91 0.0000 1.204342 32.7718 92 0.0000 1.223805 33.3014 93 0.0000 1.226887 33.3853 94 0.0000 1.249512 34.0009 95 0.0000 1.285840 34.9895 96 0.0000 1.348203 36.6865 97 0.0000 1.440484 39.1976 98 0.0000 1.445200 39.3259 99 0.0000 1.446776 39.3688 100 0.0000 1.457161 39.6514 101 0.0000 1.466440 39.9039 102 0.0000 1.477014 40.1916 103 0.0000 1.486080 40.4383 104 0.0000 1.517899 41.3041 105 0.0000 1.519146 41.3381 106 0.0000 1.590867 43.2897 107 0.0000 1.615118 43.9496 108 0.0000 1.615660 43.9643 109 0.0000 1.639387 44.6100 110 0.0000 1.648937 44.8699 111 0.0000 1.652129 44.9567 112 0.0000 1.685998 45.8783 113 0.0000 1.725101 46.9424 114 0.0000 1.739445 47.3327 115 0.0000 1.751621 47.6640 116 0.0000 1.818895 49.4947 117 0.0000 1.910629 51.9908 118 0.0000 1.911200 52.0064 119 0.0000 1.915103 52.1126 120 0.0000 1.918308 52.1998 121 0.0000 1.942465 52.8572 122 0.0000 1.992311 54.2135 123 0.0000 2.005159 54.5632 124 0.0000 2.069771 56.3213 125 0.0000 2.090775 56.8929 126 0.0000 2.096807 57.0570 127 0.0000 2.100354 57.1535 128 0.0000 2.202283 59.9272 129 0.0000 2.202854 59.9427 130 0.0000 2.227685 60.6184 131 0.0000 2.266951 61.6869 132 0.0000 2.294444 62.4350 133 0.0000 2.348982 63.9191 134 0.0000 2.358348 64.1739 135 0.0000 2.362251 64.2801 136 0.0000 2.437698 66.3331 137 0.0000 2.474891 67.3452 138 0.0000 2.478013 67.4302 139 0.0000 2.480335 67.4933 140 0.0000 2.499680 68.0198 141 0.0000 2.539827 69.1122 142 0.0000 2.571065 69.9622 143 0.0000 2.583262 70.2941 144 0.0000 2.601173 70.7815 145 0.0000 2.622886 71.3724 146 0.0000 2.630979 71.5926 147 0.0000 2.654624 72.2360 148 0.0000 2.667316 72.5813 149 0.0000 2.684524 73.0496 150 0.0000 2.730781 74.3083 151 0.0000 2.731286 74.3221 152 0.0000 2.748067 74.7787 153 0.0000 2.772931 75.4553 154 0.0000 2.777104 75.5688 155 0.0000 2.795683 76.0744 156 0.0000 2.864514 77.9474 157 0.0000 2.865395 77.9714 158 0.0000 2.888244 78.5931 159 0.0000 2.894260 78.7568 160 0.0000 2.914606 79.3105 161 0.0000 2.921118 79.4877 162 0.0000 2.957845 80.4870 163 0.0000 2.962222 80.6062 164 0.0000 2.972807 80.8942 165 0.0000 3.046517 82.8999 166 0.0000 3.093208 84.1705 167 0.0000 3.100134 84.3589 168 0.0000 3.105831 84.5140 169 0.0000 3.123153 84.9853 170 0.0000 3.147893 85.6585 171 0.0000 3.164653 86.1146 172 0.0000 3.175930 86.4215 173 0.0000 3.181840 86.5823 174 0.0000 3.187695 86.7416 175 0.0000 3.192669 86.8769 176 0.0000 3.199722 87.0689 177 0.0000 3.210084 87.3508 178 0.0000 3.262663 88.7816 179 0.0000 3.275699 89.1363 180 0.0000 3.314323 90.1873 181 0.0000 3.326958 90.5311 182 0.0000 3.348621 91.1206 183 0.0000 3.375462 91.8510 184 0.0000 3.377496 91.9063 185 0.0000 3.430920 93.3601 186 0.0000 3.438200 93.5582 187 0.0000 3.491252 95.0018 188 0.0000 3.501643 95.2846 189 0.0000 3.533030 96.1386 190 0.0000 3.643503 99.1448 191 0.0000 3.685699 100.2930 192 0.0000 3.689189 100.3879 193 0.0000 3.717364 101.1546 194 0.0000 3.745475 101.9196 195 0.0000 3.761167 102.3465 196 0.0000 3.762492 102.3826 197 0.0000 3.795869 103.2909 198 0.0000 3.856838 104.9499 199 0.0000 3.872791 105.3840 200 0.0000 3.943017 107.2950 201 0.0000 3.952037 107.5404 202 0.0000 3.972203 108.0891 203 0.0000 3.981643 108.3460 204 0.0000 4.012033 109.1730 205 0.0000 4.084182 111.1363 206 0.0000 4.099158 111.5438 207 0.0000 4.115257 111.9818 208 0.0000 4.261366 115.9577 209 0.0000 4.344437 118.2181 210 0.0000 4.352241 118.4305 211 0.0000 4.379433 119.1704 212 0.0000 4.411599 120.0457 213 0.0000 4.470122 121.6382 214 0.0000 4.496388 122.3529 215 0.0000 4.503251 122.5397 216 0.0000 4.596244 125.0702 217 0.0000 4.650734 126.5529 218 0.0000 4.695977 127.7840 219 0.0000 4.710851 128.1888 220 0.0000 4.799316 130.5960 221 0.0000 4.804461 130.7360 222 0.0000 4.829347 131.4132 223 0.0000 4.894125 133.1759 224 0.0000 5.100853 138.8013 225 0.0000 5.205442 141.6473 226 0.0000 5.378831 146.3654 227 0.0000 5.398274 146.8945 228 0.0000 22.016864 599.1093 229 0.0000 22.168567 603.2374 230 0.0000 22.426224 610.2486 231 0.0000 22.609812 615.2443 232 0.0000 22.845394 621.6548 233 0.0000 22.912843 623.4901 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.114348 0.000000 1 H : 0.114197 0.000000 2 C : 0.058953 0.000000 3 C : -0.256386 0.000000 4 C : -0.276123 0.000000 5 C : -0.276404 0.000000 6 C : -0.256603 0.000000 7 C : 0.059347 0.000000 8 H : 0.114189 0.000000 9 H : 0.114307 0.000000 10 H : 0.119308 0.000000 11 H : 0.125805 0.000000 12 H : 0.119306 0.000000 13 H : 0.125757 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.864209 s : 0.864209 pz : 0.009072 p : 0.021443 px : 0.004355 py : 0.008017 1 H s : 0.864354 s : 0.864354 pz : 0.009090 p : 0.021449 px : 0.004359 py : 0.008000 2 C s : 2.880240 s : 2.880240 pz : 1.015747 p : 2.950728 px : 0.897377 py : 1.037603 dz2 : 0.007816 d : 0.104635 dxz : 0.018824 dyz : 0.030021 dx2y2 : 0.032238 dxy : 0.015735 f0 : 0.000635 f : 0.005445 f+1 : 0.000157 f-1 : 0.000984 f+2 : 0.000159 f-2 : 0.000925 f+3 : 0.001579 f-3 : 0.001006 3 C s : 3.270635 s : 3.270635 pz : 0.986147 p : 2.875254 px : 0.963563 py : 0.925544 dz2 : 0.004305 d : 0.103635 dxz : 0.009403 dyz : 0.021066 dx2y2 : 0.021525 dxy : 0.047335 f0 : 0.001352 f : 0.006862 f+1 : 0.000722 f-1 : 0.000459 f+2 : 0.000807 f-2 : 0.000460 f+3 : 0.002119 f-3 : 0.000944 4 C s : 3.248622 s : 3.248622 pz : 0.990091 p : 2.915800 px : 0.979778 py : 0.945931 dz2 : 0.003925 d : 0.104737 dxz : 0.006081 dyz : 0.024742 dx2y2 : 0.029461 dxy : 0.040528 f0 : 0.001375 f : 0.006964 f+1 : 0.000723 f-1 : 0.000489 f+2 : 0.000609 f-2 : 0.000689 f+3 : 0.002066 f-3 : 0.001011 5 C s : 3.248945 s : 3.248945 pz : 0.990088 p : 2.915748 px : 0.979767 py : 0.945892 dz2 : 0.003928 d : 0.104747 dxz : 0.006080 dyz : 0.024743 dx2y2 : 0.029457 dxy : 0.040539 f0 : 0.001375 f : 0.006964 f+1 : 0.000723 f-1 : 0.000489 f+2 : 0.000609 f-2 : 0.000689 f+3 : 0.002067 f-3 : 0.001011 6 C s : 3.270773 s : 3.270773 pz : 0.986143 p : 2.875356 px : 0.963618 py : 0.925596 dz2 : 0.004306 d : 0.103611 dxz : 0.009402 dyz : 0.021066 dx2y2 : 0.021513 dxy : 0.047323 f0 : 0.001352 f : 0.006863 f+1 : 0.000722 f-1 : 0.000459 f+2 : 0.000807 f-2 : 0.000460 f+3 : 0.002119 f-3 : 0.000944 7 C s : 2.880018 s : 2.880018 pz : 1.015695 p : 2.950580 px : 0.897308 py : 1.037578 dz2 : 0.007821 d : 0.104611 dxz : 0.018820 dyz : 0.030009 dx2y2 : 0.032230 dxy : 0.015732 f0 : 0.000635 f : 0.005445 f+1 : 0.000157 f-1 : 0.000985 f+2 : 0.000159 f-2 : 0.000925 f+3 : 0.001579 f-3 : 0.001006 8 H s : 0.864364 s : 0.864364 pz : 0.009090 p : 0.021447 px : 0.004357 py : 0.008000 9 H s : 0.864249 s : 0.864249 pz : 0.009073 p : 0.021445 px : 0.004358 py : 0.008014 10 H s : 0.858925 s : 0.858925 pz : 0.005077 p : 0.021767 px : 0.010052 py : 0.006637 11 H s : 0.852204 s : 0.852204 pz : 0.005099 p : 0.021991 px : 0.011727 py : 0.005166 12 H s : 0.858928 s : 0.858928 pz : 0.005077 p : 0.021767 px : 0.010052 py : 0.006637 13 H s : 0.852251 s : 0.852251 pz : 0.005099 p : 0.021992 px : 0.011727 py : 0.005166 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 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 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 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 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 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 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 6 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 7 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 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 13 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 H : 0.157185 0.000000 1 H : 0.157217 0.000000 2 C : -0.249703 0.000000 3 C : -0.178672 0.000000 4 C : -0.180018 0.000000 5 C : -0.180014 0.000000 6 C : -0.178663 0.000000 7 C : -0.249670 0.000000 8 H : 0.157212 0.000000 9 H : 0.157177 0.000000 10 H : 0.146979 0.000000 11 H : 0.146996 0.000000 12 H : 0.146983 0.000000 13 H : 0.146992 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.783517 s : 0.783517 pz : 0.026982 p : 0.059298 px : 0.012254 py : 0.020061 1 H s : 0.783483 s : 0.783483 pz : 0.027024 p : 0.059300 px : 0.012265 py : 0.020010 2 C s : 2.756563 s : 2.756563 pz : 1.018460 p : 3.049351 px : 1.029799 py : 1.001092 dz2 : 0.038360 d : 0.404066 dxz : 0.057905 dyz : 0.109632 dx2y2 : 0.110219 dxy : 0.087951 f0 : 0.003872 f : 0.039723 f+1 : 0.003612 f-1 : 0.004532 f+2 : 0.004580 f-2 : 0.005382 f+3 : 0.010765 f-3 : 0.006982 3 C s : 2.777949 s : 2.777949 pz : 0.899983 p : 2.963071 px : 0.982845 py : 1.080244 dz2 : 0.024892 d : 0.395805 dxz : 0.034861 dyz : 0.062662 dx2y2 : 0.102293 dxy : 0.171097 f0 : 0.003149 f : 0.041846 f+1 : 0.003127 f-1 : 0.004305 f+2 : 0.005771 f-2 : 0.002717 f+3 : 0.014610 f-3 : 0.008168 4 C s : 2.777926 s : 2.777926 pz : 0.901419 p : 2.964633 px : 0.978459 py : 1.084755 dz2 : 0.024898 d : 0.395684 dxz : 0.022340 dyz : 0.075047 dx2y2 : 0.119839 dxy : 0.153559 f0 : 0.003136 f : 0.041776 f+1 : 0.002963 f-1 : 0.004456 f+2 : 0.004165 f-2 : 0.004296 f+3 : 0.014116 f-3 : 0.008645 5 C s : 2.777936 s : 2.777936 pz : 0.901419 p : 2.964627 px : 0.978455 py : 1.084754 dz2 : 0.024898 d : 0.395677 dxz : 0.022337 dyz : 0.075043 dx2y2 : 0.119838 dxy : 0.153562 f0 : 0.003136 f : 0.041774 f+1 : 0.002962 f-1 : 0.004456 f+2 : 0.004165 f-2 : 0.004295 f+3 : 0.014115 f-3 : 0.008645 6 C s : 2.777960 s : 2.777960 pz : 0.899984 p : 2.963065 px : 0.982839 py : 1.080242 dz2 : 0.024892 d : 0.395794 dxz : 0.034856 dyz : 0.062659 dx2y2 : 0.102287 dxy : 0.171100 f0 : 0.003149 f : 0.041844 f+1 : 0.003126 f-1 : 0.004305 f+2 : 0.005771 f-2 : 0.002716 f+3 : 0.014609 f-3 : 0.008168 7 C s : 2.756579 s : 2.756579 pz : 1.018447 p : 3.049350 px : 1.029782 py : 1.001121 dz2 : 0.038377 d : 0.404020 dxz : 0.057894 dyz : 0.109612 dx2y2 : 0.110192 dxy : 0.087945 f0 : 0.003873 f : 0.039721 f+1 : 0.003611 f-1 : 0.004533 f+2 : 0.004577 f-2 : 0.005381 f+3 : 0.010763 f-3 : 0.006982 8 H s : 0.783485 s : 0.783485 pz : 0.027031 p : 0.059303 px : 0.012261 py : 0.020011 9 H s : 0.783525 s : 0.783525 pz : 0.026983 p : 0.059299 px : 0.012262 py : 0.020054 10 H s : 0.792338 s : 0.792338 pz : 0.014013 p : 0.060683 px : 0.028360 py : 0.018310 11 H s : 0.792373 s : 0.792373 pz : 0.014033 p : 0.060631 px : 0.031924 py : 0.014674 12 H s : 0.792333 s : 0.792333 pz : 0.014014 p : 0.060684 px : 0.028361 py : 0.018309 13 H s : 0.792377 s : 0.792377 pz : 0.014033 p : 0.060631 px : 0.031924 py : 0.014674 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 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 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 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 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 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 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 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 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 6 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 7 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 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 13 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 H 0.8857 1.0000 0.1143 0.9655 0.9655 -0.0000 1 H 0.8858 1.0000 0.1142 0.9656 0.9656 -0.0000 2 C 5.9410 6.0000 0.0590 3.8309 3.8309 0.0000 3 C 6.2564 6.0000 -0.2564 4.0397 4.0397 -0.0000 4 C 6.2761 6.0000 -0.2761 4.0110 4.0110 0.0000 5 C 6.2764 6.0000 -0.2764 4.0110 4.0110 -0.0000 6 C 6.2566 6.0000 -0.2566 4.0399 4.0399 0.0000 7 C 5.9407 6.0000 0.0593 3.8306 3.8306 0.0000 8 H 0.8858 1.0000 0.1142 0.9656 0.9656 0.0000 9 H 0.8857 1.0000 0.1143 0.9655 0.9655 -0.0000 10 H 0.8807 1.0000 0.1193 0.9694 0.9694 -0.0000 11 H 0.8742 1.0000 0.1258 0.9674 0.9674 -0.0000 12 H 0.8807 1.0000 0.1193 0.9694 0.9694 -0.0000 13 H 0.8742 1.0000 0.1258 0.9675 0.9675 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 2-C ) : 0.8914 B( 1-H , 2-C ) : 0.8910 B( 2-C , 3-C ) : 1.0290 B( 2-C , 4-C ) : 1.0209 B( 3-C , 5-C ) : 1.8952 B( 3-C , 12-H ) : 0.9804 B( 4-C , 6-C ) : 1.8952 B( 4-C , 11-H ) : 0.9705 B( 5-C , 7-C ) : 1.0208 B( 5-C , 13-H ) : 0.9706 B( 6-C , 7-C ) : 1.0290 B( 6-C , 10-H ) : 0.9804 B( 7-C , 8-H ) : 0.8910 B( 7-C , 9-H ) : 0.8913 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 11 sec Total time .... 11.124 sec Sum of individual times .... 10.840 sec ( 97.4%) Fock matrix formation .... 10.116 sec ( 90.9%) Split-RI-J .... 1.108 sec ( 11.0% of F) Chain of spheres X .... 6.693 sec ( 66.2% of F) XC integration .... 0.728 sec ( 7.2% of F) Basis function eval. .... 0.124 sec ( 17.1% of XC) Density eval. .... 0.179 sec ( 24.6% of XC) XC-Functional eval. .... 0.013 sec ( 1.8% of XC) XC-Potential eval. .... 0.386 sec ( 53.1% of XC) Diagonalization .... 0.012 sec ( 0.1%) Density matrix formation .... 0.013 sec ( 0.1%) Population analysis .... 0.035 sec ( 0.3%) Initial guess .... 0.025 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.016 sec ( 0.1%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.052 sec ( 0.5%) Grid generation .... 0.587 sec ( 5.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.963682770317 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... CHD.gbw Electron density file ... CHD.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.285269, 3.024020 -0.752961) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.00000 0.00016 -0.00126 Nuclear contribution : -0.00002 -0.00022 0.00174 ----------------------------------------- Total Dipole Moment : -0.00002 -0.00006 0.00048 ----------------------------------------- Magnitude (a.u.) : 0.00049 Magnitude (Debye) : 0.00124 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.174858 0.165444 0.087674 Rotational constants in MHz : 5242.099168 4959.894968 2628.397931 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000057 0.000013 0.000483 x,y,z [Debye]: -0.000144 0.000032 0.001227 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 14 Basis set dimensions ... 234 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.0 sec) Building xc-kernel on the final grid ... done ( 0.0 sec) done ( 0.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 9.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.1 sec) Transforming the overlap derivative matrices ... done ( 0.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 1.2 sec) Making the Q(x) pseudodensities ... done ( 0.1 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) Calculating energy weighted overlap derivatives ... done ( 0.0 sec) Two electron integral derivatives (RI) ... done ( 17.8 sec) Exchange-correlation integral derivatives ... done ( 26.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 8.1 sec) XC Response fock operator R(S(x)) ... done ( 8.4 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 0.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002144382987 CP-SCF ITERATION 2: 0.000207750051 CP-SCF ITERATION 3: 0.000013067301 CP-SCF ITERATION 4: 0.000002002333 CP-SCF ITERATION 5: 0.000000049012 CP-SCF ITERATION 6: 0.000000008724 ... done ( 56.4 sec) Forming perturbed density Hessian contributions ... done ( 0.0 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 0.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 84.2 sec) Exchange-correlation Hessian ... done ( 10.1 sec) Dipol derivatives ... done ( 0.6 sec) Total SCF Hessian time: 0 days 0 hours 3 min 46 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 248.5 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 110.97 cm**-1 7: 384.23 cm**-1 8: 413.98 cm**-1 9: 538.40 cm**-1 10: 577.57 cm**-1 11: 616.21 cm**-1 12: 714.47 cm**-1 13: 873.45 cm**-1 14: 901.23 cm**-1 15: 949.51 cm**-1 16: 955.10 cm**-1 17: 966.43 cm**-1 18: 966.75 cm**-1 19: 991.71 cm**-1 20: 1009.46 cm**-1 21: 1033.61 cm**-1 22: 1145.01 cm**-1 23: 1193.86 cm**-1 24: 1197.56 cm**-1 25: 1197.88 cm**-1 26: 1343.38 cm**-1 27: 1369.81 cm**-1 28: 1395.55 cm**-1 29: 1417.38 cm**-1 30: 1420.14 cm**-1 31: 1423.88 cm**-1 32: 1697.95 cm**-1 33: 1747.09 cm**-1 34: 2983.47 cm**-1 35: 2985.50 cm**-1 36: 2993.87 cm**-1 37: 2996.09 cm**-1 38: 3137.14 cm**-1 39: 3137.56 cm**-1 40: 3157.80 cm**-1 41: 3160.46 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 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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 6 7 8 9 10 11 0 0.023448 -0.237584 0.031054 0.026230 0.090130 -0.023051 1 0.240823 0.021939 0.321449 0.281002 -0.007988 -0.242741 2 -0.338348 0.000014 -0.298545 0.022679 -0.000263 0.155131 3 -0.022576 0.238229 -0.030417 0.026935 0.089381 0.022694 4 -0.241740 -0.021601 -0.322223 0.283363 -0.008457 0.242754 5 -0.337886 0.001001 -0.297932 -0.021253 -0.000080 0.154678 6 0.000241 0.000040 0.000117 0.029353 -0.169649 0.000010 7 -0.000159 -0.000050 0.000022 0.312294 0.016534 -0.000300 8 -0.144302 -0.000315 -0.035410 -0.000309 -0.000363 -0.042468 9 -0.000091 0.000208 -0.000066 0.241815 -0.210612 -0.000141 10 -0.000009 -0.000004 0.000004 -0.005696 0.255835 -0.000043 11 0.079991 -0.215428 0.126181 0.000240 -0.000101 -0.025645 12 -0.000157 -0.000396 -0.000198 -0.238444 -0.254424 0.000300 13 0.000021 0.000068 0.000160 0.039813 -0.212409 -0.000036 14 0.079900 0.215383 0.126192 -0.000504 -0.000307 -0.026051 15 -0.000125 -0.000198 0.000153 0.238455 0.254417 -0.000196 16 0.000016 0.000067 -0.000051 -0.039818 0.212410 0.000026 17 0.079904 0.215454 -0.126119 0.000394 0.000171 -0.026077 18 -0.000131 0.000382 0.000132 -0.241830 0.210605 0.000314 19 -0.000000 -0.000045 0.000089 0.005695 -0.255838 -0.000019 20 0.079994 -0.215354 -0.126253 -0.000307 0.000221 -0.025663 21 0.000266 -0.000054 -0.000125 -0.029350 0.169672 0.000047 22 0.000122 -0.000060 -0.000108 -0.312285 -0.016533 0.000277 23 -0.144309 -0.000334 0.035432 -0.000390 0.000321 -0.042442 24 0.023517 -0.238096 -0.031206 -0.026406 -0.089378 -0.023027 25 0.241634 0.022161 -0.322173 -0.283056 0.007774 -0.242671 26 -0.337753 -0.000151 0.297705 -0.021563 0.000351 0.154553 27 -0.022488 0.237713 0.030390 -0.026755 -0.090241 0.022670 28 -0.240978 -0.021766 0.321441 -0.281302 0.008691 0.242880 29 -0.338399 0.000812 0.298596 0.022343 0.000177 0.155211 30 -0.000613 0.000761 0.000286 -0.081613 0.335172 -0.000955 31 0.000039 -0.000269 -0.000051 0.234528 -0.072438 -0.000071 32 0.245671 -0.381371 -0.199322 0.001603 0.001418 0.406917 33 -0.000636 -0.000788 -0.000323 -0.123231 -0.342575 -0.000983 34 0.000176 -0.000018 0.000004 -0.214875 -0.009000 0.000558 35 0.244779 0.384070 0.200872 0.001160 -0.000336 0.405409 36 -0.000315 0.000426 -0.000158 0.081597 -0.335165 -0.000572 37 0.000110 -0.000184 0.000103 -0.234538 0.072446 0.000381 38 0.245650 -0.381491 0.199142 0.002571 -0.000832 0.406978 39 -0.000363 -0.000431 0.000212 0.123239 0.342582 -0.000753 40 0.000050 0.000029 0.000063 0.214849 0.008979 0.000039 41 0.244790 0.384187 -0.200793 0.002898 0.000261 0.405409 12 13 14 15 16 17 0 -0.166517 0.024920 0.009374 0.032029 0.436035 0.037357 1 0.016002 0.285723 0.138899 0.340060 -0.040519 0.379015 2 -0.000499 0.008103 0.017747 -0.136484 0.001247 -0.137499 3 0.167016 0.025166 0.008868 -0.033116 0.435863 -0.028502 4 -0.016012 0.284428 0.138967 -0.342826 -0.037398 -0.316017 5 0.000194 -0.009089 -0.017988 -0.135254 0.001129 -0.150728 6 -0.000061 0.027148 0.013747 -0.000448 0.147198 0.004105 7 -0.000146 0.298212 0.166271 -0.001377 -0.011250 0.041139 8 -0.000118 -0.000007 -0.000189 0.144027 -0.000336 0.144324 9 0.000035 -0.210714 -0.112450 -0.001219 -0.102850 0.039384 10 -0.000009 0.077066 -0.055432 0.000814 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0.015658 -0.027837 -0.025807 1 -0.208737 0.349298 0.020520 0.165753 -0.296268 -0.274375 2 0.130985 -0.308938 0.000061 -0.076257 -0.407377 -0.377020 3 -0.018225 0.033499 -0.220579 0.015014 -0.030048 -0.028227 4 -0.209096 0.350265 0.020427 0.165682 -0.308892 -0.290136 5 -0.130475 0.308013 -0.000558 0.075934 0.424918 0.398330 6 -0.002580 -0.007471 -0.028883 0.007907 0.004832 0.004553 7 -0.024804 -0.067245 0.002655 0.082547 0.050390 0.047507 8 -0.000010 0.000072 -0.000083 -0.000012 -0.001450 -0.001760 9 0.072283 0.029104 0.087317 -0.077057 0.002144 0.000956 10 0.055657 0.014599 0.359226 -0.345891 -0.000009 -0.001121 11 0.000133 -0.000039 0.000013 0.000016 0.000010 -0.000009 12 -0.060497 -0.025314 0.019274 0.011652 -0.002186 -0.001200 13 0.068193 0.019453 -0.369092 -0.354087 0.000362 -0.000940 14 -0.000252 0.000014 0.000191 0.000176 -0.000029 -0.000022 15 -0.060528 -0.025303 0.019261 -0.011647 0.002098 -0.001355 16 0.068151 0.019467 -0.369046 0.354117 -0.000427 -0.000913 17 -0.000145 0.000010 0.000127 -0.000093 0.000017 -0.000017 18 0.072201 0.029111 0.087312 0.077039 -0.002074 0.001108 19 0.055580 0.014608 0.359255 0.345848 -0.000071 -0.001120 20 0.000235 -0.000034 0.000067 0.000061 -0.000021 -0.000002 21 -0.002474 -0.007506 -0.028855 -0.007899 -0.004496 0.004882 22 -0.024440 -0.067307 0.002647 -0.082538 -0.046907 0.050962 23 -0.000012 -0.000029 -0.000085 -0.000033 0.000421 -0.001017 24 -0.020654 0.037282 -0.220346 -0.015622 0.026237 -0.027974 25 -0.211247 0.350542 0.020461 -0.165685 0.279106 -0.297272 26 0.132422 -0.308380 0.000078 0.075920 0.385261 -0.410151 27 -0.018574 0.033615 -0.220891 -0.015027 0.027666 -0.030012 28 -0.211024 0.349834 0.020422 -0.165726 0.284664 -0.308769 29 -0.132788 0.309107 -0.000582 -0.076247 -0.390324 0.422441 30 -0.216976 -0.079107 -0.249145 -0.278886 0.018911 -0.012905 31 -0.363512 -0.144987 -0.045261 -0.099599 -0.015766 0.013186 32 -0.000388 -0.000145 -0.000463 -0.000462 0.000018 -0.000020 33 0.146285 0.052270 -0.235655 -0.255028 0.023449 0.014105 34 -0.397971 -0.159215 0.089889 0.149394 0.013110 0.009931 35 0.000636 0.000273 -0.000637 -0.000774 0.000081 0.000063 36 -0.217076 -0.079095 -0.249088 0.278885 -0.019755 -0.011511 37 -0.363759 -0.144979 -0.045274 0.099629 0.016645 0.012022 38 -0.000161 -0.000018 -0.000231 0.000086 0.000004 0.000015 39 0.146261 0.052307 -0.235654 0.255069 -0.022423 0.015763 40 -0.397970 -0.159257 0.089866 -0.149390 -0.012388 0.010847 41 0.000396 0.000158 -0.000430 0.000429 -0.000054 0.000031 36 37 38 39 40 41 0 -0.032272 0.028005 -0.001357 0.000745 0.002761 -0.001757 1 -0.342350 0.297183 0.001435 0.011044 0.000571 -0.017025 2 -0.423180 0.366434 0.001406 0.013601 0.000993 -0.018468 3 0.031366 -0.027704 -0.001357 0.000781 0.002755 -0.001778 4 0.323321 -0.285403 0.001477 0.010964 0.000504 -0.016935 5 -0.399247 0.352175 -0.001498 -0.013571 -0.000900 0.018456 6 0.000055 -0.000011 -0.000005 -0.000128 -0.001410 0.000379 7 0.001602 -0.000984 -0.000292 -0.002602 -0.000049 0.003922 8 0.067902 -0.059381 0.000004 -0.000001 -0.000002 -0.000001 9 0.000053 -0.000045 -0.031960 0.030593 0.037273 -0.037311 10 -0.000028 -0.000003 0.022103 -0.020171 -0.030968 0.030362 11 0.000625 -0.000246 -0.000048 0.000043 0.000057 -0.000059 12 -0.000034 0.000032 -0.039472 -0.042654 0.035465 0.036484 13 -0.000028 0.000018 -0.018179 -0.018921 0.020543 0.020303 14 0.000632 -0.000236 -0.000089 -0.000094 0.000081 0.000085 15 -0.000000 -0.000015 0.041707 -0.040668 0.035324 -0.036393 16 -0.000020 -0.000001 0.019186 -0.018018 0.020477 -0.020266 17 0.000595 0.000318 0.000048 -0.000044 0.000042 -0.000045 18 0.000020 0.000035 0.030457 0.032289 0.037200 0.037204 19 -0.000019 0.000021 -0.021132 -0.021361 -0.030923 -0.030291 20 0.000585 0.000327 0.000082 0.000084 0.000102 0.000104 21 -0.000016 -0.000051 0.000009 -0.000129 -0.001408 -0.000378 22 0.000698 0.000422 0.000425 -0.002595 -0.000052 -0.003916 23 0.059381 0.067949 -0.000004 0.000006 -0.000001 0.000000 24 -0.027828 -0.031654 0.001326 0.000812 0.002750 0.001746 25 -0.295052 -0.335736 -0.001988 0.010914 0.000576 0.016908 26 -0.366251 -0.415784 -0.002100 0.013531 0.001002 0.018444 27 0.027793 0.032057 0.001321 0.000864 0.002760 0.001783 28 0.286743 0.330545 -0.002052 0.011033 0.000524 0.017015 29 -0.353052 -0.406598 0.002199 -0.013598 -0.000918 -0.018451 30 -0.000128 -0.000200 -0.367987 -0.381779 -0.442558 -0.437389 31 0.000168 0.000203 0.256389 0.263856 0.309610 0.304739 32 -0.000831 -0.002399 -0.001051 -0.001089 -0.001272 -0.001240 33 0.000511 -0.000404 0.474065 0.505198 -0.412008 -0.418303 34 0.000330 -0.000201 0.212799 0.225142 -0.186408 -0.187775 35 -0.001153 0.002297 0.001114 0.001190 -0.000973 -0.000979 36 -0.000479 0.000384 0.385736 -0.361313 -0.443435 0.438637 37 0.000464 -0.000365 -0.268621 0.249580 0.310196 -0.305580 38 -0.001142 0.002268 0.000645 -0.000605 -0.000747 0.000722 39 0.000098 0.000176 -0.500518 0.481308 -0.410341 0.417217 40 0.000108 0.000067 -0.224599 0.214426 -0.185665 0.187298 41 -0.000837 -0.002429 -0.000630 0.000611 -0.000519 0.000519 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 110.97 2.826192 ( 0.027108 -0.005079 -1.680902) 7: 384.23 0.000519 ( -0.012242 0.015862 -0.010831) 8: 413.98 0.000018 ( -0.000486 -0.003480 -0.002384) 9: 538.40 0.000406 ( -0.000056 -0.000311 0.020155) 10: 577.57 0.000003 ( -0.000148 -0.000026 0.001673) 11: 616.21 135.979891 ( 0.051904 -0.035909 11.660871) 12: 714.47 0.000080 ( 0.008934 -0.000730 -0.000098) 13: 873.45 0.000074 ( 0.000800 0.006112 0.005985) 14: 901.23 42.631674 ( -0.624590 -6.499348 0.006308) 15: 949.51 0.000095 ( -0.001013 0.005187 0.008207) 16: 955.10 1.075664 ( 1.021311 -0.172448 0.053375) 17: 966.43 38.973034 ( 0.046313 0.216722 6.238904) 18: 966.75 4.203851 ( -0.041019 -0.748432 1.908407) 19: 991.71 0.010998 ( 0.029527 -0.097927 -0.023168) 20: 1009.46 0.000099 ( 0.000694 0.009266 -0.003544) 21: 1033.61 0.000005 ( -0.000333 0.000312 0.002094) 22: 1145.01 0.151124 ( 0.387516 -0.027549 0.014022) 23: 1193.86 0.002740 ( 0.016695 0.049609 -0.000558) 24: 1197.56 0.000007 ( -0.000537 -0.000613 0.002560) 25: 1197.88 0.000007 ( -0.001847 -0.001994 0.000171) 26: 1343.38 0.000016 ( 0.003805 -0.000739 -0.001034) 27: 1369.81 2.698083 ( -1.632867 0.171269 -0.049948) 28: 1395.55 0.000017 ( -0.003870 -0.000875 -0.001226) 29: 1417.38 0.000224 ( 0.001005 0.009514 -0.011513) 30: 1420.14 6.801261 ( -0.264839 -2.594375 -0.018492) 31: 1423.88 22.370512 ( 0.439928 4.709217 0.015852) 32: 1697.95 14.369227 ( 3.774820 -0.346198 -0.010303) 33: 1747.09 0.000002 ( -0.000497 -0.000723 0.001114) 34: 2983.47 0.159674 ( 0.035638 0.394244 -0.054550) 35: 2985.50 123.697197 ( 0.995789 11.076214 -0.151953) 36: 2993.87 38.735070 ( 0.032505 0.236131 6.219184) 37: 2996.09 0.175954 ( -0.003238 -0.051477 0.416285) 38: 3137.14 0.015545 ( 0.048522 0.114850 -0.000235) 39: 3137.56 22.178434 ( -1.326506 -4.518714 0.006201) 40: 3157.80 82.868591 ( 9.027173 -1.173785 -0.030991) 41: 3160.46 0.000048 ( -0.002195 0.005952 0.002873) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 36 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 80.13 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 cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 110.97 E(vib) ... 0.45 freq. 384.23 E(vib) ... 0.20 freq. 413.98 E(vib) ... 0.19 freq. 538.40 E(vib) ... 0.12 freq. 577.57 E(vib) ... 0.11 freq. 616.21 E(vib) ... 0.09 freq. 714.47 E(vib) ... 0.07 freq. 873.45 E(vib) ... 0.04 freq. 901.23 E(vib) ... 0.03 freq. 949.51 E(vib) ... 0.03 freq. 955.10 E(vib) ... 0.03 freq. 966.43 E(vib) ... 0.03 freq. 966.75 E(vib) ... 0.03 freq. 991.71 E(vib) ... 0.02 freq. 1009.46 E(vib) ... 0.02 freq. 1033.61 E(vib) ... 0.02 freq. 1145.01 E(vib) ... 0.01 freq. 1193.86 E(vib) ... 0.01 freq. 1197.56 E(vib) ... 0.01 freq. 1197.88 E(vib) ... 0.01 freq. 1343.38 E(vib) ... 0.01 freq. 1369.81 E(vib) ... 0.01 freq. 1395.55 E(vib) ... 0.00 freq. 1417.38 E(vib) ... 0.00 freq. 1420.14 E(vib) ... 0.00 freq. 1423.88 E(vib) ... 0.00 freq. 1697.95 E(vib) ... 0.00 freq. 1747.09 E(vib) ... 0.00 freq. 2983.47 E(vib) ... 0.00 freq. 2985.50 E(vib) ... 0.00 freq. 2993.87 E(vib) ... 0.00 freq. 2996.09 E(vib) ... 0.00 freq. 3137.14 E(vib) ... 0.00 freq. 3137.56 E(vib) ... 0.00 freq. 3157.80 E(vib) ... 0.00 freq. 3160.46 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -232.96368277 Eh Zero point energy ... 0.12098085 Eh 75.92 kcal/mol Thermal vibrational correction ... 0.00247648 Eh 1.55 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 -232.83739290 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00530903 Eh 3.33 kcal/mol Non-thermal (ZPE) correction 0.12098085 Eh 75.92 kcal/mol ----------------------------------------------------------------------- Total correction 0.12628987 Eh 79.25 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -232.83739290 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -232.83644869 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.174858 0.165444 0.087674 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00383287 Eh 2.41 kcal/mol Rotational entropy ... 0.01233251 Eh 7.74 kcal/mol Translational entropy ... 0.01855751 Eh 11.64 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03472289 Eh 21.79 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -232.83644869 Eh Total entropy correction ... -0.03472289 Eh -21.79 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -232.87117158 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.09251119 Eh 58.05 kcal/mol Timings for individual modules: Sum of individual times ... 538.254 sec (= 8.971 min) GTO integral calculation ... 18.826 sec (= 0.314 min) 3.5 % SCF iterations ... 216.930 sec (= 3.615 min) 40.3 % SCF Gradient evaluation ... 63.760 sec (= 1.063 min) 11.8 % Geometry relaxation ... 5.876 sec (= 0.098 min) 1.1 % Analytical frequency calculation... 232.862 sec (= 3.881 min) 43.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 9 minutes 4 seconds 606 msec