***************** * 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 = EtPhyl.inp | 1> #Calculationg Reference Substrate Radical for EtPh Using O3LYP | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %MaxCore 1000 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 2 | 12> C 0.01825 0.18664 -0.60144 | 13> C 0.86775 0.66597 -0.16155 | 14> H 1.80883 0.08441 -0.32982 | 15> H 0.76646 0.7819 0.94469 | 16> H 1.05026 1.67796 -0.5959 | 17> H 0.11781 0.06177 -1.70914 | 18> C -1.52885 1.21112 -0.25981 | 19> C -1.46722 2.44128 0.42449 | 20> H -0.52209 2.83656 0.77028 | 21> C -2.63119 3.17523 0.66648 | 22> H -2.57345 4.12037 1.19127 | 23> C -3.86587 2.68885 0.23323 | 24> H -4.76656 3.25823 0.42439 | 25> C -3.93729 1.46847 -0.44533 | 26> H -4.89583 1.09295 -0.77804 | 27> H -2.83279 -0.21165 -1.21656 | 28> C -2.77165 0.73296 -0.69298 | 29> * | 30> | 31> ****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 Small eigenvalue found = 2.592e-02 The first mode is .... 33 The number of degrees of freedom .... 45 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.0700 2.024278 2. B(H 2,C 1) 1.1190 0.323711 3. B(H 3,C 1) 1.1169 0.326216 4. B(H 4,C 1) 1.1163 0.326954 5. B(H 5,C 0) 1.1192 0.323527 6. B(C 6,C 0) 1.8867 0.100744 7. B(C 7,C 6) 1.4090 0.582615 8. B(H 8,C 7) 1.0812 0.371872 9. B(C 9,C 7) 1.3972 0.608567 10. B(H 10,C 9) 1.0826 0.370020 11. B(C 11,C 9) 1.3960 0.611264 12. B(H 12,C 11) 1.0826 0.370052 13. B(C 13,C 11) 1.3982 0.606329 14. B(H 14,C 13) 1.0819 0.370975 15. B(C 16,C 6) 1.4003 0.601609 16. B(C 16,H 15) 1.0817 0.371194 17. B(C 16,C 13) 1.4004 0.601453 18. A(C 1,C 0,H 5) 112.7219 0.425695 19. A(C 1,C 0,C 6) 109.4705 0.387946 20. A(H 5,C 0,C 6) 108.2248 0.259729 21. A(C 0,C 1,H 2) 111.9040 0.425738 22. A(H 3,C 1,H 4) 107.8254 0.282108 23. A(C 0,C 1,H 3) 112.4381 0.426326 24. A(H 2,C 1,H 3) 106.2097 0.281673 25. A(H 2,C 1,H 4) 105.9706 0.281771 26. A(C 0,C 1,H 4) 112.0834 0.426499 27. A(C 7,C 6,C 16) 119.1552 0.426932 28. A(C 0,C 6,C 7) 121.7444 0.314512 29. A(C 0,C 6,C 16) 119.0998 0.316156 30. A(H 8,C 7,C 9) 118.7367 0.353720 31. A(C 6,C 7,C 9) 120.4180 0.427812 32. A(C 6,C 7,H 8) 120.8452 0.351122 33. A(C 7,C 9,C 11) 120.0040 0.431514 34. A(C 7,C 9,H 10) 119.8770 0.353421 35. A(H 10,C 9,C 11) 120.1190 0.353686 36. A(H 12,C 11,C 13) 120.1502 0.353206 37. A(C 9,C 11,C 13) 119.9947 0.431228 38. A(C 9,C 11,H 12) 119.8552 0.353691 39. A(H 14,C 13,C 16) 120.0520 0.352872 40. A(C 11,C 13,C 16) 120.1158 0.429977 41. A(C 11,C 13,H 14) 119.8322 0.353355 42. A(C 13,C 16,H 15) 119.8146 0.352907 43. A(C 6,C 16,H 15) 119.8726 0.352923 44. A(C 6,C 16,C 13) 120.3119 0.429374 45. D(H 2,C 1,C 0,H 5) -60.1675 0.446469 46. D(H 3,C 1,C 0,H 5) -179.6103 0.446469 47. D(H 4,C 1,C 0,H 5) 58.7246 0.446469 48. D(H 3,C 1,C 0,C 6) 59.8807 0.446469 49. D(H 2,C 1,C 0,C 6) 179.3235 0.446469 50. D(H 4,C 1,C 0,C 6) -61.7844 0.446469 51. D(C 7,C 6,C 0,C 1) 2.7364 0.002018 52. D(C 16,C 6,C 0,C 1) -176.9839 0.002018 53. D(C 16,C 6,C 0,H 5) 59.8046 0.002018 54. D(C 7,C 6,C 0,H 5) -120.4751 0.002018 55. D(C 9,C 7,C 6,C 16) -0.0655 0.023331 56. D(H 8,C 7,C 6,C 16) -179.9455 0.023331 57. D(H 8,C 7,C 6,C 0) 0.3344 0.023331 58. D(C 9,C 7,C 6,C 0) -179.7856 0.023331 59. D(H 10,C 9,C 7,C 6) -179.8725 0.025571 60. D(C 11,C 9,C 7,H 8) -179.9147 0.025571 61. D(C 11,C 9,C 7,C 6) 0.2028 0.025571 62. D(H 10,C 9,C 7,H 8) 0.0100 0.025571 63. D(C 13,C 11,C 9,H 10) 179.9436 0.025812 64. D(C 13,C 11,C 9,C 7) -0.1318 0.025812 65. D(H 12,C 11,C 9,H 10) -0.0904 0.025812 66. D(H 12,C 11,C 9,C 7) 179.8341 0.025812 67. D(C 16,C 13,C 11,H 12) 179.9587 0.025373 68. D(C 16,C 13,C 11,C 9) -0.0755 0.025373 69. D(H 14,C 13,C 11,H 12) -0.0989 0.025373 70. D(H 14,C 13,C 11,C 9) 179.8670 0.025373 71. D(H 15,C 16,C 6,C 7) -179.7995 0.024958 72. D(H 15,C 16,C 6,C 0) -0.0719 0.024958 73. D(C 13,C 16,C 6,C 7) -0.1423 0.024958 74. D(C 6,C 16,C 13,C 11) 0.2135 0.024944 75. D(C 13,C 16,C 6,C 0) 179.5854 0.024958 76. D(H 15,C 16,C 13,H 14) -0.0714 0.024944 77. D(H 15,C 16,C 13,C 11) 179.8709 0.024944 78. D(C 6,C 16,C 13,H 14) -179.7288 0.024944 ----------------------------------------------------------------- Number of atoms .... 17 Number of degrees of freedom .... 78 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.018250 0.186640 -0.601440 C 0.867750 0.665970 -0.161550 H 1.808830 0.084410 -0.329820 H 0.766460 0.781900 0.944690 H 1.050260 1.677960 -0.595900 H 0.117810 0.061770 -1.709140 C -1.528850 1.211120 -0.259810 C -1.467220 2.441280 0.424490 H -0.522090 2.836560 0.770280 C -2.631190 3.175230 0.666480 H -2.573450 4.120370 1.191270 C -3.865870 2.688850 0.233230 H -4.766560 3.258230 0.424390 C -3.937290 1.468470 -0.445330 H -4.895830 1.092950 -0.778040 H -2.832790 -0.211650 -1.216560 C -2.771650 0.732960 -0.692980 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.034488 0.352698 -1.136557 1 C 6.0000 0 12.011 1.639810 1.258501 -0.305285 2 H 1.0000 0 1.008 3.418193 0.159512 -0.623269 3 H 1.0000 0 1.008 1.448399 1.477577 1.785205 4 H 1.0000 0 1.008 1.984704 3.170885 -1.126088 5 H 1.0000 0 1.008 0.222629 0.116728 -3.229807 6 C 6.0000 0 12.011 -2.889108 2.288685 -0.490970 7 C 6.0000 0 12.011 -2.772644 4.613351 0.802170 8 H 1.0000 0 1.008 -0.986607 5.360322 1.455618 9 C 6.0000 0 12.011 -4.972229 6.000315 1.259465 10 H 1.0000 0 1.008 -4.863116 7.786371 2.251174 11 C 6.0000 0 12.011 -7.305436 5.081190 0.440741 12 H 1.0000 0 1.008 -9.007493 6.157162 0.801981 13 C 6.0000 0 12.011 -7.440400 2.775006 -0.841552 14 H 1.0000 0 1.008 -9.251778 2.065376 -1.470283 15 H 1.0000 0 1.008 -5.353197 -0.399961 -2.298965 16 C 6.0000 0 12.011 -5.237659 1.385094 -1.309542 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.070005005128 0.00000000 0.00000000 H 2 1 0 1.118998835075 111.90396764 0.00000000 H 2 1 3 1.116900338705 112.43805610 240.55717070 H 2 1 3 1.116285618782 112.08339183 118.89206196 H 1 2 3 1.119153251570 112.72186467 299.83254256 C 1 2 3 1.886740241077 109.47053823 179.32353123 C 7 1 2 1.409027456262 121.74444083 2.73637244 H 8 7 1 1.081243598548 120.84518681 0.33441482 C 8 7 1 1.397164243566 120.41803761 180.21437474 H 10 8 7 1.082602453027 119.87695289 180.12750402 C 10 8 7 1.395960518532 120.00395699 0.20278722 H 12 10 8 1.082579422537 119.85518826 179.83409092 C 12 10 8 1.398167312735 119.99465144 359.86817249 H 14 12 10 1.081901172058 119.83220587 179.86696504 H 14 12 10 2.153489999350 145.95393260 0.02493888 C 16 14 12 1.081740342273 34.34712661 359.80060461 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.022016421618 0.00000000 0.00000000 H 2 1 0 2.114601342469 111.90396764 0.00000000 H 2 1 3 2.110635759037 112.43805610 240.55717070 H 2 1 3 2.109474106733 112.08339183 118.89206196 H 1 2 3 2.114893147355 112.72186467 299.83254256 C 1 2 3 3.565422341484 109.47053823 179.32353123 C 7 1 2 2.662676007511 121.74444083 2.73637244 H 8 7 1 2.043254285310 120.84518681 0.33441482 C 8 7 1 2.640257784447 120.41803761 180.21437474 H 10 8 7 2.045822148132 119.87695289 180.12750402 C 10 8 7 2.637983073792 120.00395699 0.20278722 H 12 10 8 2.045778626813 119.85518826 179.83409092 C 12 10 8 2.642153310469 119.99465144 359.86817249 H 14 12 10 2.044496919158 119.83220587 179.86696504 H 14 12 10 4.069506330910 145.95393260 0.02493888 C 16 14 12 2.044192994909 34.34712661 359.80060461 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C 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 ... 214 # of primitive gaussian functions ... 440 # of contracted shells ... 124 # of contracted basis functions ... 302 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 264 # of primitive gaussian functions ... 704 # of contracted shells ... 165 # of contracted aux-basis functions ... 491 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) 7077 of 7750 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.002 sec) Shell pair data done in ( 0.004 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.315 sec ( 0.005 min) One electron matrix time ... 0.048 sec ( 0.001 min) = 15.4% Schwartz matrix evaluation time ... 0.229 sec ( 0.004 min) = 72.7% Two index repulsion integral time ... 0.006 sec ( 0.000 min) = 1.9% Cholesky decomposition of V ... 0.004 sec ( 0.000 min) = 1.4% 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 .... 491 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... EtPhyl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 57 Basis Dimension Dim .... 302 Nuclear Repulsion ENuc .... 328.5027218024 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.400e-06 Time for diagonalization ... 0.017 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.026 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18852 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18852 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 78.87 (63.61%) Average number of basis functions per batch ... 192.15 (63.63%) Average number of large shells per batch ... 61.15 (77.54%) Average number of large basis fcns per batch ... 145.31 (75.62%) Maximum spatial batch extension ... 20.05, 20.39, 18.65 au Average spatial batch extension ... 0.38, 0.49, 0.38 au Time for grid setup = 0.084 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 = 56.984662736 EX = -38.177747538 EC = -1.867689729 EX+EC = -40.045437266 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6998 ( 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 ... 6998 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 80.88 (65.22%) Average number of basis functions per batch ... 198.38 (65.69%) Average number of large shells per batch ... 63.56 (78.59%) Average number of large basis fcns per batch ... 151.56 (76.40%) Maximum spatial batch extension ... 16.13, 16.08, 13.49 au Average spatial batch extension ... 0.55, 0.53, 0.51 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8891 ( 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 ... 8891 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 80.35 (64.80%) Average number of basis functions per batch ... 196.45 (65.05%) Average number of large shells per batch ... 62.60 (77.91%) Average number of large basis fcns per batch ... 148.80 (75.74%) Maximum spatial batch extension ... 14.05, 16.71, 14.69 au Average spatial batch extension ... 0.44, 0.49, 0.48 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16458 ( 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 ... 16458 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 79.44 (64.07%) Average number of basis functions per batch ... 193.74 (64.15%) Average number of large shells per batch ... 61.94 (77.97%) Average number of large basis fcns per batch ... 147.59 (76.18%) Maximum spatial batch extension ... 18.98, 19.35, 18.44 au Average spatial batch extension ... 0.38, 0.42, 0.38 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 = 0.275 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 537 GEPOL Volume ... 1006.9724 GEPOL Surface-area ... 567.0176 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 -309.1868020996 0.000000000000 0.01808289 0.00029672 0.0682864 0.092915814 1 -309.2559846861 -0.069182586510 0.01034794 0.00024290 0.0606522 0.075227674 2 -309.2904025132 -0.034417827119 0.02337457 0.00037287 0.0483684 0.059861504 3 -309.3260414016 -0.035638888386 0.04686649 0.00054161 0.0281902 0.036417526 4 -309.3492313475 -0.023189945909 0.00571047 0.00009241 0.0032836 0.003091498 5 -309.3494801326 -0.000248785035 0.01419137 0.00021039 0.0019804 0.001891915 6 -309.3496160678 -0.000135935196 0.00150490 0.00002696 0.0005236 0.000619506 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 7 -309.34962405 -0.0000079829 0.000255 0.000255 0.000219 0.000005 *** Restarting incremental Fock matrix formation *** 8 -309.34963098 -0.0000069265 0.000106 0.000373 0.000236 0.000003 9 -309.34963045 0.0000005309 0.000183 0.000256 0.000067 0.000002 10 -309.34963134 -0.0000008912 0.000040 0.000152 0.000046 0.000001 11 -309.34963130 0.0000000383 0.000059 0.000094 0.000028 0.000000 12 -309.34963138 -0.0000000781 0.000008 0.000035 0.000022 0.000000 13 -309.34963138 -0.0000000043 0.000007 0.000018 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73209 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73209 Total number of batches ... 1151 Average number of points per batch ... 63 Average number of grid points per atom ... 4306 Average number of shells per batch ... 73.94 (59.63%) Average number of basis functions per batch ... 178.65 (59.16%) Average number of large shells per batch ... 56.83 (76.85%) Average number of large basis fcns per batch ... 134.06 (75.04%) Maximum spatial batch extension ... 16.26, 17.86, 16.03 au Average spatial batch extension ... 0.27, 0.28, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000345517 Integrated number of electrons ... 57.000025567 Previous integrated no of electrons ... 56.994361795 Old exchange energy = -5.194266689 Eh New exchange energy = -5.194267651 Eh Exchange energy change after final integration = -0.000000962 Eh Total energy after final integration = -309.349977854 Eh Final COS-X integration done in = 2.971 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -309.34997785 Eh -8417.84085 eV Components: Nuclear Repulsion : 328.50272180 Eh 8939.01351 eV Electronic Energy : -637.85269966 Eh -17356.85436 eV One Electron Energy: -1067.24069753 Eh -29041.09580 eV Two Electron Energy: 429.38799787 Eh 11684.24144 eV CPCM Dielectric : -0.00810904 Eh -0.22066 eV Virial components: Potential Energy : -618.41286406 Eh -16827.86954 eV Kinetic Energy : 309.06288620 Eh 8410.02869 eV Virial Ratio : 2.00092891 DFT components: N(Alpha) : 29.000009791004 electrons N(Beta) : 28.000015776284 electrons N(Total) : 57.000025567289 electrons E(X) : -38.774883843220 Eh E(C) : -2.212031977338 Eh E(XC) : -40.986915820558 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03230993 Charge-correction : -0.00002544 Eh -0.00069 eV Free-energy (cav+disp) : 0.00381665 Eh 0.10386 eV Corrected G(solv) : -309.34618664 Eh -8417.73769 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.2084e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.1235e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5953e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0560e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.754912 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.004912 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.055083 -273.6127 1 1.0000 -10.039464 -273.1877 2 1.0000 -10.038697 -273.1668 3 1.0000 -10.037585 -273.1366 4 1.0000 -10.036097 -273.0961 5 1.0000 -10.036015 -273.0938 6 1.0000 -10.030171 -272.9348 7 1.0000 -9.999570 -272.1021 8 1.0000 -0.844082 -22.9686 9 1.0000 -0.818472 -22.2717 10 1.0000 -0.717016 -19.5110 11 1.0000 -0.708494 -19.2791 12 1.0000 -0.578450 -15.7404 13 1.0000 -0.569599 -15.4996 14 1.0000 -0.532669 -14.4946 15 1.0000 -0.498098 -13.5539 16 1.0000 -0.481150 -13.0927 17 1.0000 -0.457877 -12.4595 18 1.0000 -0.425532 -11.5793 19 1.0000 -0.421643 -11.4735 20 1.0000 -0.397614 -10.8196 21 1.0000 -0.390435 -10.6243 22 1.0000 -0.353771 -9.6266 23 1.0000 -0.345740 -9.4081 24 1.0000 -0.321510 -8.7487 25 1.0000 -0.255327 -6.9478 26 1.0000 -0.246777 -6.7151 27 1.0000 -0.244654 -6.6574 28 1.0000 -0.175882 -4.7860 29 0.0000 -0.025615 -0.6970 30 0.0000 -0.020572 -0.5598 31 0.0000 0.029096 0.7917 32 0.0000 0.039297 1.0693 33 0.0000 0.056357 1.5335 34 0.0000 0.069298 1.8857 35 0.0000 0.082513 2.2453 36 0.0000 0.091995 2.5033 37 0.0000 0.101501 2.7620 38 0.0000 0.114816 3.1243 39 0.0000 0.119344 3.2475 40 0.0000 0.127297 3.4639 41 0.0000 0.141098 3.8395 42 0.0000 0.148197 4.0327 43 0.0000 0.168567 4.5870 44 0.0000 0.183710 4.9990 45 0.0000 0.201154 5.4737 46 0.0000 0.204164 5.5556 47 0.0000 0.216967 5.9040 48 0.0000 0.225591 6.1386 49 0.0000 0.231952 6.3117 50 0.0000 0.238283 6.4840 51 0.0000 0.247928 6.7465 52 0.0000 0.259998 7.0749 53 0.0000 0.263163 7.1610 54 0.0000 0.273889 7.4529 55 0.0000 0.288527 7.8512 56 0.0000 0.295742 8.0475 57 0.0000 0.325814 8.8659 58 0.0000 0.335733 9.1358 59 0.0000 0.339744 9.2449 60 0.0000 0.342732 9.3262 61 0.0000 0.352590 9.5944 62 0.0000 0.368466 10.0265 63 0.0000 0.377959 10.2848 64 0.0000 0.382190 10.3999 65 0.0000 0.392962 10.6930 66 0.0000 0.397444 10.8150 67 0.0000 0.410091 11.1592 68 0.0000 0.416864 11.3434 69 0.0000 0.420514 11.4428 70 0.0000 0.435058 11.8385 71 0.0000 0.437032 11.8922 72 0.0000 0.464149 12.6301 73 0.0000 0.470561 12.8046 74 0.0000 0.479306 13.0426 75 0.0000 0.483381 13.1535 76 0.0000 0.495825 13.4921 77 0.0000 0.500466 13.6184 78 0.0000 0.527924 14.3655 79 0.0000 0.531920 14.4743 80 0.0000 0.552806 15.0426 81 0.0000 0.568829 15.4786 82 0.0000 0.617823 16.8118 83 0.0000 0.631735 17.1904 84 0.0000 0.633253 17.2317 85 0.0000 0.664053 18.0698 86 0.0000 0.670630 18.2488 87 0.0000 0.688648 18.7391 88 0.0000 0.713727 19.4215 89 0.0000 0.720181 19.5971 90 0.0000 0.722916 19.6715 91 0.0000 0.737660 20.0727 92 0.0000 0.760281 20.6883 93 0.0000 0.773540 21.0491 94 0.0000 0.783793 21.3281 95 0.0000 0.798975 21.7412 96 0.0000 0.833116 22.6702 97 0.0000 0.852146 23.1881 98 0.0000 0.861047 23.4303 99 0.0000 0.866961 23.5912 100 0.0000 0.890835 24.2409 101 0.0000 0.907197 24.6861 102 0.0000 0.912518 24.8309 103 0.0000 0.918942 25.0057 104 0.0000 0.976726 26.5781 105 0.0000 0.990840 26.9621 106 0.0000 1.004754 27.3408 107 0.0000 1.020904 27.7802 108 0.0000 1.029432 28.0123 109 0.0000 1.043666 28.3996 110 0.0000 1.068096 29.0644 111 0.0000 1.088516 29.6200 112 0.0000 1.113504 30.3000 113 0.0000 1.142597 31.0916 114 0.0000 1.160828 31.5877 115 0.0000 1.184261 32.2254 116 0.0000 1.194575 32.5060 117 0.0000 1.200804 32.6755 118 0.0000 1.214053 33.0361 119 0.0000 1.229217 33.4487 120 0.0000 1.231306 33.5055 121 0.0000 1.244191 33.8562 122 0.0000 1.279019 34.8039 123 0.0000 1.296050 35.2673 124 0.0000 1.362057 37.0635 125 0.0000 1.367858 37.2213 126 0.0000 1.374218 37.3944 127 0.0000 1.418078 38.5879 128 0.0000 1.439081 39.1594 129 0.0000 1.443997 39.2932 130 0.0000 1.452184 39.5159 131 0.0000 1.457789 39.6685 132 0.0000 1.482221 40.3333 133 0.0000 1.486319 40.4448 134 0.0000 1.496108 40.7112 135 0.0000 1.503015 40.8991 136 0.0000 1.542996 41.9870 137 0.0000 1.559516 42.4366 138 0.0000 1.569758 42.7153 139 0.0000 1.605751 43.6947 140 0.0000 1.612798 43.8865 141 0.0000 1.636578 44.5335 142 0.0000 1.651351 44.9355 143 0.0000 1.654771 45.0286 144 0.0000 1.670203 45.4485 145 0.0000 1.674400 45.5627 146 0.0000 1.679323 45.6967 147 0.0000 1.702610 46.3304 148 0.0000 1.720336 46.8127 149 0.0000 1.772253 48.2255 150 0.0000 1.810794 49.2742 151 0.0000 1.823741 49.6265 152 0.0000 1.857391 50.5422 153 0.0000 1.875401 51.0322 154 0.0000 1.897001 51.6200 155 0.0000 1.932706 52.5916 156 0.0000 1.954522 53.1852 157 0.0000 1.989674 54.1418 158 0.0000 2.004163 54.5361 159 0.0000 2.024016 55.0763 160 0.0000 2.046306 55.6828 161 0.0000 2.057647 55.9914 162 0.0000 2.075574 56.4793 163 0.0000 2.105690 57.2987 164 0.0000 2.133163 58.0463 165 0.0000 2.138618 58.1948 166 0.0000 2.181110 59.3510 167 0.0000 2.195420 59.7404 168 0.0000 2.212936 60.2171 169 0.0000 2.251513 61.2668 170 0.0000 2.272936 61.8497 171 0.0000 2.282581 62.1122 172 0.0000 2.325252 63.2733 173 0.0000 2.344674 63.8018 174 0.0000 2.372681 64.5639 175 0.0000 2.409022 65.5528 176 0.0000 2.433368 66.2153 177 0.0000 2.443842 66.5003 178 0.0000 2.467219 67.1364 179 0.0000 2.499683 68.0198 180 0.0000 2.513280 68.3898 181 0.0000 2.525847 68.7318 182 0.0000 2.561136 69.6921 183 0.0000 2.576188 70.1016 184 0.0000 2.580536 70.2199 185 0.0000 2.598369 70.7052 186 0.0000 2.616170 71.1896 187 0.0000 2.631585 71.6091 188 0.0000 2.637423 71.7679 189 0.0000 2.645476 71.9870 190 0.0000 2.647120 72.0318 191 0.0000 2.659546 72.3699 192 0.0000 2.696153 73.3661 193 0.0000 2.705266 73.6140 194 0.0000 2.720811 74.0370 195 0.0000 2.736018 74.4508 196 0.0000 2.737695 74.4965 197 0.0000 2.754502 74.9538 198 0.0000 2.772007 75.4302 199 0.0000 2.788180 75.8702 200 0.0000 2.796989 76.1099 201 0.0000 2.806051 76.3565 202 0.0000 2.823095 76.8203 203 0.0000 2.838080 77.2281 204 0.0000 2.854473 77.6742 205 0.0000 2.878935 78.3398 206 0.0000 2.884528 78.4920 207 0.0000 2.904535 79.0364 208 0.0000 2.957438 80.4760 209 0.0000 2.963798 80.6491 210 0.0000 2.988375 81.3178 211 0.0000 2.995934 81.5235 212 0.0000 3.022629 82.2499 213 0.0000 3.044891 82.8557 214 0.0000 3.074819 83.6701 215 0.0000 3.081502 83.8519 216 0.0000 3.092628 84.1547 217 0.0000 3.100513 84.3693 218 0.0000 3.109294 84.6082 219 0.0000 3.116242 84.7972 220 0.0000 3.124925 85.0335 221 0.0000 3.137606 85.3786 222 0.0000 3.146451 85.6193 223 0.0000 3.161104 86.0180 224 0.0000 3.187599 86.7390 225 0.0000 3.201860 87.1270 226 0.0000 3.219034 87.5944 227 0.0000 3.236552 88.0710 228 0.0000 3.240115 88.1680 229 0.0000 3.281424 89.2921 230 0.0000 3.296800 89.7105 231 0.0000 3.307557 90.0032 232 0.0000 3.328471 90.5723 233 0.0000 3.334504 90.7365 234 0.0000 3.360995 91.4573 235 0.0000 3.362669 91.5029 236 0.0000 3.394560 92.3707 237 0.0000 3.424077 93.1739 238 0.0000 3.451699 93.9255 239 0.0000 3.466334 94.3237 240 0.0000 3.474766 94.5532 241 0.0000 3.506807 95.4251 242 0.0000 3.513821 95.6159 243 0.0000 3.525142 95.9240 244 0.0000 3.555070 96.7384 245 0.0000 3.617755 98.4441 246 0.0000 3.658755 99.5598 247 0.0000 3.694779 100.5400 248 0.0000 3.710865 100.9778 249 0.0000 3.757515 102.2472 250 0.0000 3.761573 102.3576 251 0.0000 3.799795 103.3977 252 0.0000 3.832877 104.2979 253 0.0000 3.889640 105.8425 254 0.0000 3.909000 106.3693 255 0.0000 3.933551 107.0374 256 0.0000 3.945681 107.3674 257 0.0000 3.991400 108.6115 258 0.0000 4.010777 109.1388 259 0.0000 4.019974 109.3890 260 0.0000 4.036221 109.8312 261 0.0000 4.069653 110.7409 262 0.0000 4.117914 112.0541 263 0.0000 4.132604 112.4539 264 0.0000 4.143616 112.7535 265 0.0000 4.150889 112.9514 266 0.0000 4.162336 113.2629 267 0.0000 4.177873 113.6857 268 0.0000 4.211117 114.5903 269 0.0000 4.230260 115.1112 270 0.0000 4.246255 115.5465 271 0.0000 4.286862 116.6515 272 0.0000 4.319071 117.5279 273 0.0000 4.348948 118.3409 274 0.0000 4.419000 120.2471 275 0.0000 4.506352 122.6241 276 0.0000 4.569682 124.3474 277 0.0000 4.595057 125.0378 278 0.0000 4.611559 125.4869 279 0.0000 4.669722 127.0696 280 0.0000 4.695557 127.7726 281 0.0000 4.770240 129.8048 282 0.0000 4.816814 131.0722 283 0.0000 4.828480 131.3896 284 0.0000 4.901793 133.3846 285 0.0000 4.931369 134.1894 286 0.0000 4.959155 134.9455 287 0.0000 5.017207 136.5251 288 0.0000 5.115606 139.2027 289 0.0000 5.143980 139.9748 290 0.0000 5.243431 142.6810 291 0.0000 5.307979 144.4375 292 0.0000 5.399719 146.9338 293 0.0000 5.555135 151.1629 294 0.0000 21.918780 596.4403 295 0.0000 22.066099 600.4491 296 0.0000 22.503673 612.3561 297 0.0000 22.528038 613.0191 298 0.0000 22.585634 614.5863 299 0.0000 22.638339 616.0205 300 0.0000 23.002967 625.9426 301 0.0000 23.359417 635.6421 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.055116 -273.6136 1 1.0000 -10.039272 -273.1825 2 1.0000 -10.038698 -273.1669 3 1.0000 -10.037650 -273.1383 4 1.0000 -10.035953 -273.0922 5 1.0000 -10.035854 -273.0895 6 1.0000 -10.020159 -272.6624 7 1.0000 -10.000228 -272.1201 8 1.0000 -0.832577 -22.6556 9 1.0000 -0.815746 -22.1976 10 1.0000 -0.716716 -19.5028 11 1.0000 -0.707923 -19.2636 12 1.0000 -0.577470 -15.7138 13 1.0000 -0.568394 -15.4668 14 1.0000 -0.519391 -14.1334 15 1.0000 -0.496011 -13.4971 16 1.0000 -0.465157 -12.6576 17 1.0000 -0.441966 -12.0265 18 1.0000 -0.424784 -11.5590 19 1.0000 -0.420512 -11.4427 20 1.0000 -0.397360 -10.8127 21 1.0000 -0.376721 -10.2511 22 1.0000 -0.353052 -9.6070 23 1.0000 -0.341240 -9.2856 24 1.0000 -0.321224 -8.7409 25 1.0000 -0.249155 -6.7799 26 1.0000 -0.245548 -6.6817 27 1.0000 -0.241987 -6.5848 28 0.0000 -0.080609 -2.1935 29 0.0000 -0.024927 -0.6783 30 0.0000 -0.016450 -0.4476 31 0.0000 0.036849 1.0027 32 0.0000 0.043385 1.1806 33 0.0000 0.057435 1.5629 34 0.0000 0.072159 1.9636 35 0.0000 0.083631 2.2757 36 0.0000 0.092480 2.5165 37 0.0000 0.103694 2.8217 38 0.0000 0.118306 3.2193 39 0.0000 0.120134 3.2690 40 0.0000 0.128647 3.5007 41 0.0000 0.143220 3.8972 42 0.0000 0.151270 4.1163 43 0.0000 0.170750 4.6463 44 0.0000 0.186958 5.0874 45 0.0000 0.202553 5.5118 46 0.0000 0.205375 5.5885 47 0.0000 0.218011 5.9324 48 0.0000 0.225808 6.1445 49 0.0000 0.234401 6.3784 50 0.0000 0.239733 6.5235 51 0.0000 0.249110 6.7786 52 0.0000 0.261646 7.1198 53 0.0000 0.268877 7.3165 54 0.0000 0.279006 7.5921 55 0.0000 0.290401 7.9022 56 0.0000 0.299670 8.1544 57 0.0000 0.326807 8.8929 58 0.0000 0.336797 9.1647 59 0.0000 0.341643 9.2966 60 0.0000 0.343679 9.3520 61 0.0000 0.355462 9.6726 62 0.0000 0.369444 10.0531 63 0.0000 0.381792 10.3891 64 0.0000 0.384573 10.4648 65 0.0000 0.395570 10.7640 66 0.0000 0.399730 10.8772 67 0.0000 0.411191 11.1891 68 0.0000 0.417863 11.3706 69 0.0000 0.422483 11.4963 70 0.0000 0.437778 11.9125 71 0.0000 0.446334 12.1454 72 0.0000 0.464488 12.6394 73 0.0000 0.472285 12.8515 74 0.0000 0.479810 13.0563 75 0.0000 0.486033 13.2256 76 0.0000 0.500568 13.6211 77 0.0000 0.504894 13.7389 78 0.0000 0.529721 14.4144 79 0.0000 0.534135 14.5345 80 0.0000 0.556774 15.1506 81 0.0000 0.571116 15.5408 82 0.0000 0.619666 16.8620 83 0.0000 0.633368 17.2348 84 0.0000 0.634675 17.2704 85 0.0000 0.665807 18.1175 86 0.0000 0.672594 18.3022 87 0.0000 0.690899 18.8003 88 0.0000 0.718281 19.5454 89 0.0000 0.723867 19.6974 90 0.0000 0.729914 19.8620 91 0.0000 0.738053 20.0834 92 0.0000 0.763383 20.7727 93 0.0000 0.776805 21.1379 94 0.0000 0.787074 21.4174 95 0.0000 0.805083 21.9074 96 0.0000 0.838877 22.8270 97 0.0000 0.855466 23.2784 98 0.0000 0.862601 23.4726 99 0.0000 0.868861 23.6429 100 0.0000 0.896105 24.3843 101 0.0000 0.912915 24.8417 102 0.0000 0.920338 25.0437 103 0.0000 0.928784 25.2735 104 0.0000 0.983746 26.7691 105 0.0000 0.994472 27.0610 106 0.0000 1.009366 27.4663 107 0.0000 1.024451 27.8767 108 0.0000 1.034017 28.1370 109 0.0000 1.047796 28.5120 110 0.0000 1.078913 29.3587 111 0.0000 1.100032 29.9334 112 0.0000 1.121737 30.5240 113 0.0000 1.151298 31.3284 114 0.0000 1.164006 31.6742 115 0.0000 1.184832 32.2409 116 0.0000 1.196725 32.5645 117 0.0000 1.203015 32.7357 118 0.0000 1.216841 33.1119 119 0.0000 1.232204 33.5300 120 0.0000 1.239894 33.7392 121 0.0000 1.250196 34.0196 122 0.0000 1.283415 34.9235 123 0.0000 1.299964 35.3738 124 0.0000 1.364282 37.1240 125 0.0000 1.369572 37.2680 126 0.0000 1.376597 37.4591 127 0.0000 1.421089 38.6698 128 0.0000 1.444967 39.3196 129 0.0000 1.447672 39.3931 130 0.0000 1.456945 39.6455 131 0.0000 1.468172 39.9510 132 0.0000 1.485291 40.4168 133 0.0000 1.498493 40.7761 134 0.0000 1.503188 40.9038 135 0.0000 1.509793 41.0836 136 0.0000 1.545868 42.0652 137 0.0000 1.567838 42.6631 138 0.0000 1.582016 43.0489 139 0.0000 1.611693 43.8564 140 0.0000 1.616495 43.9871 141 0.0000 1.640163 44.6311 142 0.0000 1.654096 45.0102 143 0.0000 1.662146 45.2293 144 0.0000 1.673206 45.5303 145 0.0000 1.676014 45.6067 146 0.0000 1.680359 45.7249 147 0.0000 1.708035 46.4780 148 0.0000 1.725262 46.9468 149 0.0000 1.781034 48.4644 150 0.0000 1.817527 49.4574 151 0.0000 1.824545 49.6484 152 0.0000 1.863551 50.7098 153 0.0000 1.878321 51.1117 154 0.0000 1.906158 51.8692 155 0.0000 1.937043 52.7096 156 0.0000 1.963348 53.4254 157 0.0000 1.995127 54.2902 158 0.0000 2.008817 54.6627 159 0.0000 2.030336 55.2482 160 0.0000 2.052701 55.8568 161 0.0000 2.068082 56.2754 162 0.0000 2.077430 56.5297 163 0.0000 2.108625 57.3786 164 0.0000 2.136408 58.1346 165 0.0000 2.150326 58.5133 166 0.0000 2.183084 59.4047 167 0.0000 2.199289 59.8457 168 0.0000 2.213877 60.2427 169 0.0000 2.257666 61.4342 170 0.0000 2.282475 62.1093 171 0.0000 2.285877 62.2019 172 0.0000 2.338638 63.6376 173 0.0000 2.357342 64.1465 174 0.0000 2.382999 64.8447 175 0.0000 2.419290 65.8322 176 0.0000 2.442624 66.4672 177 0.0000 2.452843 66.7452 178 0.0000 2.474003 67.3211 179 0.0000 2.501011 68.0560 180 0.0000 2.519473 68.5583 181 0.0000 2.530093 68.8473 182 0.0000 2.564358 69.7797 183 0.0000 2.578063 70.1527 184 0.0000 2.581774 70.2536 185 0.0000 2.600923 70.7747 186 0.0000 2.620191 71.2990 187 0.0000 2.635924 71.7271 188 0.0000 2.638698 71.8026 189 0.0000 2.648146 72.0597 190 0.0000 2.650901 72.1347 191 0.0000 2.663913 72.4887 192 0.0000 2.698169 73.4209 193 0.0000 2.707942 73.6868 194 0.0000 2.727111 74.2085 195 0.0000 2.739111 74.5350 196 0.0000 2.739831 74.5546 197 0.0000 2.758795 75.0706 198 0.0000 2.778372 75.6034 199 0.0000 2.791504 75.9607 200 0.0000 2.799321 76.1734 201 0.0000 2.811171 76.4959 202 0.0000 2.824199 76.8504 203 0.0000 2.842979 77.3614 204 0.0000 2.858990 77.7971 205 0.0000 2.887763 78.5800 206 0.0000 2.892966 78.7216 207 0.0000 2.910536 79.1997 208 0.0000 2.962710 80.6194 209 0.0000 2.972576 80.8879 210 0.0000 2.989888 81.3590 211 0.0000 2.999670 81.6252 212 0.0000 3.034836 82.5821 213 0.0000 3.053989 83.1033 214 0.0000 3.082191 83.8707 215 0.0000 3.085799 83.9689 216 0.0000 3.095901 84.2437 217 0.0000 3.103829 84.4595 218 0.0000 3.115822 84.7858 219 0.0000 3.118891 84.8694 220 0.0000 3.130340 85.1809 221 0.0000 3.146753 85.6275 222 0.0000 3.159232 85.9671 223 0.0000 3.176861 86.4468 224 0.0000 3.193028 86.8867 225 0.0000 3.210071 87.3505 226 0.0000 3.224737 87.7496 227 0.0000 3.240438 88.1768 228 0.0000 3.245660 88.3189 229 0.0000 3.285198 89.3948 230 0.0000 3.301472 89.8376 231 0.0000 3.318140 90.2912 232 0.0000 3.334735 90.7428 233 0.0000 3.337399 90.8152 234 0.0000 3.363317 91.5205 235 0.0000 3.364994 91.5661 236 0.0000 3.407085 92.7115 237 0.0000 3.424941 93.1974 238 0.0000 3.452366 93.9437 239 0.0000 3.468008 94.3693 240 0.0000 3.475458 94.5720 241 0.0000 3.508036 95.4585 242 0.0000 3.516185 95.6803 243 0.0000 3.526853 95.9705 244 0.0000 3.567047 97.0643 245 0.0000 3.621239 98.5389 246 0.0000 3.659577 99.5821 247 0.0000 3.699496 100.6684 248 0.0000 3.722535 101.2953 249 0.0000 3.766194 102.4834 250 0.0000 3.767941 102.5309 251 0.0000 3.816918 103.8636 252 0.0000 3.839608 104.4810 253 0.0000 3.892456 105.9191 254 0.0000 3.913132 106.4817 255 0.0000 3.941214 107.2459 256 0.0000 3.964236 107.8723 257 0.0000 3.993737 108.6751 258 0.0000 4.017549 109.3231 259 0.0000 4.021928 109.4422 260 0.0000 4.039598 109.9230 261 0.0000 4.084885 111.1554 262 0.0000 4.123261 112.1996 263 0.0000 4.136356 112.5560 264 0.0000 4.146058 112.8200 265 0.0000 4.151705 112.9736 266 0.0000 4.162826 113.2762 267 0.0000 4.178499 113.7027 268 0.0000 4.213314 114.6501 269 0.0000 4.238751 115.3423 270 0.0000 4.247130 115.5703 271 0.0000 4.289534 116.7241 272 0.0000 4.323899 117.6593 273 0.0000 4.357049 118.5613 274 0.0000 4.427727 120.4846 275 0.0000 4.520658 123.0133 276 0.0000 4.570851 124.3792 277 0.0000 4.595978 125.0629 278 0.0000 4.613544 125.5409 279 0.0000 4.671383 127.1148 280 0.0000 4.699797 127.8880 281 0.0000 4.781581 130.1134 282 0.0000 4.822522 131.2275 283 0.0000 4.831570 131.4737 284 0.0000 4.911190 133.6403 285 0.0000 4.948173 134.6466 286 0.0000 4.966061 135.1334 287 0.0000 5.024722 136.7296 288 0.0000 5.116395 139.2242 289 0.0000 5.145935 140.0280 290 0.0000 5.243912 142.6941 291 0.0000 5.309073 144.4672 292 0.0000 5.400656 146.9593 293 0.0000 5.555818 151.1815 294 0.0000 21.918891 596.4434 295 0.0000 22.072724 600.6294 296 0.0000 22.503851 612.3609 297 0.0000 22.528205 613.0236 298 0.0000 22.585922 614.5942 299 0.0000 22.638367 616.0213 300 0.0000 23.003138 625.9472 301 0.0000 23.365265 635.8012 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.335028 0.737105 1 C : -0.127181 -0.041648 2 H : 0.155325 0.027446 3 H : 0.125326 0.054253 4 H : 0.136882 0.214449 5 H : 0.114298 -0.012527 6 C : 0.122059 -0.018394 7 C : -0.211544 0.025008 8 H : 0.137245 -0.000891 9 C : -0.145028 -0.002699 10 H : 0.126515 0.000807 11 C : -0.145085 0.014923 12 H : 0.134432 -0.001011 13 C : -0.137630 -0.006252 14 H : 0.131635 -0.000096 15 H : 0.117911 0.002825 16 C : -0.200130 0.006703 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.197854 s : 3.197854 pz : 0.979646 p : 2.997674 px : 0.997098 py : 1.020930 dz2 : 0.041839 d : 0.133007 dxz : 0.019271 dyz : 0.008409 dx2y2 : 0.030561 dxy : 0.032928 f0 : 0.000531 f : 0.006493 f+1 : 0.001380 f-1 : 0.000655 f+2 : 0.000683 f-2 : 0.000565 f+3 : 0.002189 f-3 : 0.000490 1 C s : 2.862181 s : 2.862181 pz : 1.015128 p : 3.128778 px : 1.080090 py : 1.033559 dz2 : 0.040696 d : 0.131965 dxz : 0.016202 dyz : 0.012489 dx2y2 : 0.028707 dxy : 0.033870 f0 : 0.000482 f : 0.004258 f+1 : 0.001218 f-1 : 0.000344 f+2 : 0.000552 f-2 : 0.000331 f+3 : 0.000809 f-3 : 0.000522 2 H s : 0.824281 s : 0.824281 pz : 0.003956 p : 0.020395 px : 0.010395 py : 0.006043 3 H s : 0.854217 s : 0.854217 pz : 0.012258 p : 0.020457 px : 0.004268 py : 0.003931 4 H s : 0.841055 s : 0.841055 pz : 0.005135 p : 0.022063 px : 0.005072 py : 0.011856 5 H s : 0.865133 s : 0.865133 pz : 0.012161 p : 0.020570 px : 0.003977 py : 0.004432 6 C s : 3.198114 s : 3.198114 pz : 0.894755 p : 2.557275 px : 0.834685 py : 0.827835 dz2 : 0.015398 d : 0.115412 dxz : 0.020040 dyz : 0.014454 dx2y2 : 0.028055 dxy : 0.037466 f0 : 0.000440 f : 0.007139 f+1 : 0.000812 f-1 : 0.001326 f+2 : 0.000883 f-2 : 0.001127 f+3 : 0.001624 f-3 : 0.000926 7 C s : 3.178863 s : 3.178863 pz : 0.984637 p : 2.928154 px : 0.994164 py : 0.949352 dz2 : 0.010985 d : 0.097451 dxz : 0.016706 dyz : 0.014392 dx2y2 : 0.028007 dxy : 0.027362 f0 : 0.000755 f : 0.007076 f+1 : 0.000385 f-1 : 0.001441 f+2 : 0.000736 f-2 : 0.001277 f+3 : 0.001661 f-3 : 0.000821 8 H s : 0.840140 s : 0.840140 pz : 0.005777 p : 0.022615 px : 0.011410 py : 0.005428 9 C s : 3.199879 s : 3.199879 pz : 0.953407 p : 2.842922 px : 0.912734 py : 0.976782 dz2 : 0.007379 d : 0.094994 dxz : 0.021975 dyz : 0.010653 dx2y2 : 0.034939 dxy : 0.020049 f0 : 0.000873 f : 0.007233 f+1 : 0.001036 f-1 : 0.000625 f+2 : 0.000890 f-2 : 0.001052 f+3 : 0.001905 f-3 : 0.000851 10 H s : 0.851637 s : 0.851637 pz : 0.006962 p : 0.021848 px : 0.003794 py : 0.011093 11 C s : 3.175375 s : 3.175375 pz : 0.968074 p : 2.869161 px : 0.965348 py : 0.935739 dz2 : 0.013318 d : 0.093461 dxz : 0.014809 dyz : 0.012558 dx2y2 : 0.019508 dxy : 0.033268 f0 : 0.000533 f : 0.007088 f+1 : 0.000807 f-1 : 0.001503 f+2 : 0.000815 f-2 : 0.001038 f+3 : 0.001394 f-3 : 0.000998 12 H s : 0.843540 s : 0.843540 pz : 0.004968 p : 0.022028 px : 0.010328 py : 0.006731 13 C s : 3.154354 s : 3.154354 pz : 0.968260 p : 2.883839 px : 0.963721 py : 0.951859 dz2 : 0.010844 d : 0.092481 dxz : 0.015300 dyz : 0.013842 dx2y2 : 0.026095 dxy : 0.026400 f0 : 0.000742 f : 0.006956 f+1 : 0.000410 f-1 : 0.001476 f+2 : 0.000683 f-2 : 0.001242 f+3 : 0.001683 f-3 : 0.000720 14 H s : 0.845954 s : 0.845954 pz : 0.005564 p : 0.022412 px : 0.011560 py : 0.005288 15 H s : 0.860150 s : 0.860150 pz : 0.006987 p : 0.021939 px : 0.003840 py : 0.011112 16 C s : 3.231841 s : 3.231841 pz : 0.962911 p : 2.860644 px : 0.924678 py : 0.973055 dz2 : 0.007711 d : 0.100561 dxz : 0.020902 dyz : 0.011451 dx2y2 : 0.040194 dxy : 0.020303 f0 : 0.000856 f : 0.007085 f+1 : 0.001015 f-1 : 0.000612 f+2 : 0.000886 f-2 : 0.001014 f+3 : 0.001819 f-3 : 0.000884 SPIN 0 C s : 0.071033 s : 0.071033 pz : 0.113498 p : 0.663836 px : 0.055714 py : 0.494624 dz2 : -0.001199 d : 0.002728 dxz : 0.002207 dyz : 0.000255 dx2y2 : 0.003635 dxy : -0.002169 f0 : -0.000004 f : -0.000491 f+1 : 0.000012 f-1 : -0.000113 f+2 : -0.000212 f-2 : -0.000034 f+3 : -0.000002 f-3 : -0.000138 1 C s : -0.028834 s : -0.028834 pz : -0.015258 p : -0.063673 px : -0.005213 py : -0.043202 dz2 : 0.014715 d : 0.049389 dxz : 0.000260 dyz : 0.000999 dx2y2 : 0.008878 dxy : 0.024537 f0 : 0.000053 f : 0.001469 f+1 : 0.000413 f-1 : 0.000071 f+2 : 0.000414 f-2 : 0.000046 f+3 : 0.000247 f-3 : 0.000226 2 H s : 0.027797 s : 0.027797 pz : 0.000043 p : -0.000352 px : -0.000212 py : -0.000182 3 H s : 0.054591 s : 0.054591 pz : -0.000337 p : -0.000338 px : 0.000094 py : -0.000096 4 H s : 0.214594 s : 0.214594 pz : 0.000306 p : -0.000145 px : 0.000395 py : -0.000846 5 H s : -0.015233 s : -0.015233 pz : 0.000185 p : 0.002706 px : 0.000059 py : 0.002463 6 C s : -0.008192 s : -0.008192 pz : -0.000744 p : -0.014322 px : -0.009732 py : -0.003845 dz2 : 0.000493 d : 0.003965 dxz : 0.000406 dyz : -0.000123 dx2y2 : 0.002553 dxy : 0.000636 f0 : 0.000013 f : 0.000155 f+1 : 0.000018 f-1 : 0.000010 f+2 : 0.000004 f-2 : 0.000018 f+3 : 0.000082 f-3 : 0.000011 7 C s : -0.001325 s : -0.001325 pz : 0.017451 p : 0.026214 px : 0.004067 py : 0.004695 dz2 : -0.000142 d : 0.000142 dxz : -0.000279 dyz : 0.000152 dx2y2 : 0.000391 dxy : 0.000020 f0 : -0.000010 f : -0.000022 f+1 : -0.000004 f-1 : -0.000012 f+2 : -0.000002 f-2 : 0.000011 f+3 : -0.000000 f-3 : -0.000005 8 H s : -0.001076 s : -0.001076 pz : 0.000142 p : 0.000185 px : 0.000044 py : -0.000001 9 C s : 0.000002 s : 0.000002 pz : -0.001707 p : -0.003580 px : -0.000237 py : -0.001636 dz2 : 0.000022 d : 0.000832 dxz : 0.000530 dyz : 0.000181 dx2y2 : 0.000056 dxy : 0.000044 f0 : 0.000002 f : 0.000047 f+1 : 0.000023 f-1 : 0.000001 f+2 : 0.000003 f-2 : 0.000015 f+3 : 0.000003 f-3 : 0.000001 10 H s : 0.000821 s : 0.000821 pz : -0.000012 p : -0.000014 px : 0.000005 py : -0.000007 11 C s : 0.000526 s : 0.000526 pz : 0.009121 p : 0.014348 px : 0.001196 py : 0.004032 dz2 : -0.000007 d : 0.000078 dxz : -0.000007 dyz : 0.000038 dx2y2 : -0.000020 dxy : 0.000073 f0 : -0.000006 f : -0.000030 f+1 : -0.000004 f-1 : -0.000014 f+2 : -0.000004 f-2 : -0.000003 f+3 : 0.000000 f-3 : 0.000001 12 H s : -0.001099 s : -0.001099 pz : 0.000065 p : 0.000087 px : 0.000003 py : 0.000019 13 C s : -0.001584 s : -0.001584 pz : -0.002057 p : -0.005247 px : -0.001623 py : -0.001567 dz2 : 0.000099 d : 0.000549 dxz : 0.000089 dyz : 0.000106 dx2y2 : 0.000326 dxy : -0.000071 f0 : 0.000005 f : 0.000030 f+1 : 0.000001 f-1 : 0.000004 f+2 : 0.000005 f-2 : 0.000001 f+3 : 0.000010 f-3 : 0.000003 14 H s : -0.000073 s : -0.000073 pz : -0.000020 p : -0.000023 px : -0.000001 py : -0.000002 15 H s : 0.002724 s : 0.002724 pz : 0.000071 p : 0.000101 px : 0.000015 py : 0.000015 16 C s : 0.004021 s : 0.004021 pz : 0.004129 p : 0.002868 px : -0.002297 py : 0.001036 dz2 : 0.000024 d : -0.000147 dxz : -0.000044 dyz : -0.000053 dx2y2 : -0.000008 dxy : -0.000066 f0 : -0.000006 f : -0.000039 f+1 : -0.000003 f-1 : -0.000005 f+2 : -0.000011 f-2 : -0.000004 f+3 : -0.000002 f-3 : -0.000006 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.226474 0.572732 1 C : -0.412412 0.184031 2 H : 0.188812 0.018614 3 H : 0.178737 0.034363 4 H : 0.196131 0.137109 5 H : 0.166906 0.008430 6 C : -0.071968 0.010770 7 C : -0.154370 0.014884 8 H : 0.150783 0.000598 9 C : -0.152155 0.000983 10 H : 0.150488 0.000358 11 C : -0.157435 0.010378 12 H : 0.149761 -0.000033 13 C : -0.152857 -0.000296 14 H : 0.149121 -0.000059 15 H : 0.149239 0.000377 16 C : -0.152307 0.006762 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.808161 s : 2.808161 pz : 0.946399 p : 2.862383 px : 1.008494 py : 0.907490 dz2 : 0.151263 d : 0.479074 dxz : 0.072159 dyz : 0.037102 dx2y2 : 0.109164 dxy : 0.109386 f0 : 0.007835 f : 0.076855 f+1 : 0.013954 f-1 : 0.004936 f+2 : 0.008071 f-2 : 0.012998 f+3 : 0.017121 f-3 : 0.011940 1 C s : 2.739832 s : 2.739832 pz : 0.985110 p : 3.097062 px : 1.113565 py : 0.998387 dz2 : 0.159268 d : 0.504185 dxz : 0.063579 dyz : 0.049766 dx2y2 : 0.120885 dxy : 0.110686 f0 : 0.007829 f : 0.071334 f+1 : 0.013404 f-1 : 0.004156 f+2 : 0.009860 f-2 : 0.012018 f+3 : 0.010602 f-3 : 0.013465 2 H s : 0.756598 s : 0.756598 pz : 0.011206 p : 0.054590 px : 0.026229 py : 0.017156 3 H s : 0.766853 s : 0.766853 pz : 0.032321 p : 0.054410 px : 0.011426 py : 0.010664 4 H s : 0.744469 s : 0.744469 pz : 0.014591 p : 0.059400 px : 0.012425 py : 0.032384 5 H s : 0.776288 s : 0.776288 pz : 0.032776 p : 0.056806 px : 0.011520 py : 0.012510 6 C s : 2.789898 s : 2.789898 pz : 0.900468 p : 2.834082 px : 0.960604 py : 0.973009 dz2 : 0.055560 d : 0.405141 dxz : 0.062756 dyz : 0.057126 dx2y2 : 0.102005 dxy : 0.127695 f0 : 0.003549 f : 0.042847 f+1 : 0.004206 f-1 : 0.004426 f+2 : 0.005972 f-2 : 0.006671 f+3 : 0.011254 f-3 : 0.006768 7 C s : 2.769850 s : 2.769850 pz : 0.935514 p : 2.960909 px : 1.010861 py : 1.014534 dz2 : 0.040289 d : 0.382179 dxz : 0.058880 dyz : 0.059301 dx2y2 : 0.113257 dxy : 0.110451 f0 : 0.004151 f : 0.041432 f+1 : 0.002924 f-1 : 0.004480 f+2 : 0.004910 f-2 : 0.007126 f+3 : 0.011326 f-3 : 0.006514 8 H s : 0.786742 s : 0.786742 pz : 0.016073 p : 0.062474 px : 0.031156 py : 0.015245 9 C s : 2.771664 s : 2.771664 pz : 0.914670 p : 2.949965 px : 1.064238 py : 0.971058 dz2 : 0.027503 d : 0.388086 dxz : 0.084131 dyz : 0.042142 dx2y2 : 0.136795 dxy : 0.097514 f0 : 0.003693 f : 0.042440 f+1 : 0.006616 f-1 : 0.001281 f+2 : 0.003693 f-2 : 0.007662 f+3 : 0.012601 f-3 : 0.006894 10 H s : 0.788456 s : 0.788456 pz : 0.018917 p : 0.061056 px : 0.011185 py : 0.030953 11 C s : 2.771596 s : 2.771596 pz : 0.934351 p : 2.959272 px : 1.016411 py : 1.008511 dz2 : 0.052051 d : 0.384339 dxz : 0.056835 dyz : 0.053122 dx2y2 : 0.092328 dxy : 0.130003 f0 : 0.003498 f : 0.042228 f+1 : 0.004192 f-1 : 0.004523 f+2 : 0.006061 f-2 : 0.006501 f+3 : 0.010338 f-3 : 0.007114 12 H s : 0.789193 s : 0.789193 pz : 0.013914 p : 0.061047 px : 0.028474 py : 0.018658 13 C s : 2.772860 s : 2.772860 pz : 0.926045 p : 2.953270 px : 1.007730 py : 1.019494 dz2 : 0.043107 d : 0.384836 dxz : 0.057360 dyz : 0.059457 dx2y2 : 0.112709 dxy : 0.112204 f0 : 0.004087 f : 0.041891 f+1 : 0.002981 f-1 : 0.004757 f+2 : 0.004901 f-2 : 0.007223 f+3 : 0.011489 f-3 : 0.006453 14 H s : 0.789711 s : 0.789711 pz : 0.015404 p : 0.061168 px : 0.031017 py : 0.014747 15 H s : 0.789771 s : 0.789771 pz : 0.018935 p : 0.060990 px : 0.011053 py : 0.031002 16 C s : 2.773125 s : 2.773125 pz : 0.916723 p : 2.952182 px : 1.062900 py : 0.972560 dz2 : 0.027596 d : 0.385749 dxz : 0.080175 dyz : 0.042717 dx2y2 : 0.138249 dxy : 0.097012 f0 : 0.003654 f : 0.041251 f+1 : 0.006389 f-1 : 0.001247 f+2 : 0.003724 f-2 : 0.007402 f+3 : 0.012039 f-3 : 0.006795 SPIN 0 C s : 0.056038 s : 0.056038 pz : 0.084247 p : 0.488161 px : 0.037656 py : 0.366258 dz2 : 0.005649 d : 0.028237 dxz : 0.001533 dyz : 0.000315 dx2y2 : 0.010322 dxy : 0.010418 f0 : 0.000158 f : 0.000296 f+1 : 0.000333 f-1 : -0.000064 f+2 : -0.000111 f-2 : -0.000135 f+3 : 0.000386 f-3 : -0.000271 1 C s : -0.000059 s : -0.000059 pz : -0.002213 p : -0.013039 px : 0.000431 py : -0.011257 dz2 : 0.047882 d : 0.179389 dxz : 0.013532 dyz : 0.005694 dx2y2 : 0.043885 dxy : 0.068396 f0 : 0.000314 f : 0.017740 f+1 : 0.004969 f-1 : 0.000790 f+2 : 0.005930 f-2 : 0.000392 f+3 : 0.003570 f-3 : 0.001775 2 H s : 0.019426 s : 0.019426 pz : 0.000038 p : -0.000812 px : -0.000347 py : -0.000502 3 H s : 0.035285 s : 0.035285 pz : -0.000535 p : -0.000922 px : 0.000113 py : -0.000500 4 H s : 0.136571 s : 0.136571 pz : -0.000322 p : 0.000538 px : 0.000826 py : 0.000033 5 H s : -0.000891 s : -0.000891 pz : 0.001914 p : 0.009320 px : 0.000264 py : 0.007142 6 C s : 0.000684 s : 0.000684 pz : -0.001836 p : -0.003588 px : 0.000508 py : -0.002260 dz2 : 0.002507 d : 0.012798 dxz : 0.002615 dyz : -0.000039 dx2y2 : 0.004841 dxy : 0.002874 f0 : 0.000025 f : 0.000876 f+1 : 0.000205 f-1 : 0.000060 f+2 : 0.000011 f-2 : 0.000036 f+3 : 0.000507 f-3 : 0.000032 7 C s : 0.000282 s : 0.000282 pz : 0.012485 p : 0.014444 px : 0.000692 py : 0.001267 dz2 : -0.000375 d : 0.000206 dxz : -0.000504 dyz : -0.000198 dx2y2 : 0.000221 dxy : 0.001063 f0 : -0.000015 f : -0.000049 f+1 : 0.000011 f-1 : -0.000051 f+2 : -0.000016 f-2 : 0.000045 f+3 : 0.000001 f-3 : -0.000022 8 H s : -0.000041 s : -0.000041 pz : 0.000383 p : 0.000639 px : 0.000219 py : 0.000037 9 C s : -0.000090 s : -0.000090 pz : -0.001061 p : -0.002068 px : -0.000099 py : -0.000908 dz2 : 0.000043 d : 0.002876 dxz : 0.002135 dyz : 0.000464 dx2y2 : 0.000085 dxy : 0.000149 f0 : 0.000016 f : 0.000265 f+1 : 0.000100 f-1 : 0.000006 f+2 : 0.000015 f-2 : 0.000107 f+3 : 0.000007 f-3 : 0.000014 10 H s : 0.000402 s : 0.000402 pz : -0.000017 p : -0.000044 px : 0.000007 py : -0.000034 11 C s : 0.000294 s : 0.000294 pz : 0.007416 p : 0.010326 px : 0.000426 py : 0.002484 dz2 : 0.000013 d : -0.000165 dxz : -0.000148 dyz : 0.000134 dx2y2 : -0.000070 dxy : -0.000093 f0 : -0.000011 f : -0.000077 f+1 : -0.000013 f-1 : -0.000022 f+2 : -0.000017 f-2 : -0.000004 f+3 : -0.000007 f-3 : -0.000005 12 H s : -0.000339 s : -0.000339 pz : 0.000199 p : 0.000306 px : 0.000039 py : 0.000068 13 C s : -0.000243 s : -0.000243 pz : -0.001609 p : -0.002533 px : -0.000640 py : -0.000285 dz2 : 0.000546 d : 0.002247 dxz : 0.000213 dyz : 0.000467 dx2y2 : 0.000890 dxy : 0.000131 f0 : 0.000027 f : 0.000233 f+1 : 0.000008 f-1 : 0.000064 f+2 : 0.000030 f-2 : 0.000010 f+3 : 0.000070 f-3 : 0.000024 14 H s : 0.000015 s : 0.000015 pz : -0.000048 p : -0.000074 px : -0.000019 py : -0.000008 15 H s : 0.000110 s : 0.000110 pz : 0.000220 p : 0.000267 px : 0.000027 py : 0.000020 16 C s : 0.000090 s : 0.000090 pz : 0.005103 p : 0.007889 px : -0.000436 py : 0.003221 dz2 : -0.000136 d : -0.001109 dxz : -0.000166 dyz : -0.000081 dx2y2 : 0.000194 dxy : -0.000919 f0 : -0.000012 f : -0.000108 f+1 : -0.000021 f-1 : -0.000004 f+2 : -0.000020 f-2 : -0.000011 f+3 : -0.000006 f-3 : -0.000034 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.3350 6.0000 -0.3350 4.1227 3.6637 0.4591 1 C 6.1272 6.0000 -0.1272 4.0379 4.0280 0.0100 2 H 0.8447 1.0000 0.1553 0.9452 0.9443 0.0009 3 H 0.8747 1.0000 0.1253 0.9589 0.9558 0.0031 4 H 0.8631 1.0000 0.1369 0.9618 0.9130 0.0488 5 H 0.8857 1.0000 0.1143 0.9579 0.9572 0.0007 6 C 5.8779 6.0000 0.1221 3.7462 3.7455 0.0008 7 C 6.2115 6.0000 -0.2115 3.9458 3.9456 0.0003 8 H 0.8628 1.0000 0.1372 0.9656 0.9656 0.0000 9 C 6.1450 6.0000 -0.1450 3.9578 3.9577 0.0000 10 H 0.8735 1.0000 0.1265 0.9648 0.9648 0.0000 11 C 6.1451 6.0000 -0.1451 3.9247 3.9245 0.0002 12 H 0.8656 1.0000 0.1344 0.9611 0.9611 0.0000 13 C 6.1376 6.0000 -0.1376 3.9343 3.9343 0.0000 14 H 0.8684 1.0000 0.1316 0.9615 0.9615 0.0000 15 H 0.8821 1.0000 0.1179 0.9679 0.9679 0.0000 16 C 6.2001 6.0000 -0.2001 3.9521 3.9519 0.0001 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.5649 B( 0-C , 4-H ) : 0.1348 B( 0-C , 5-H ) : 0.8915 B( 0-C , 6-C ) : 0.9090 B( 1-C , 2-H ) : 0.8335 B( 1-C , 3-H ) : 0.8613 B( 1-C , 4-H ) : 0.7740 B( 6-C , 7-C ) : 1.3749 B( 6-C , 16-C ) : 1.3804 B( 7-C , 8-H ) : 0.9532 B( 7-C , 9-C ) : 1.4236 B( 9-C , 10-H ) : 0.9665 B( 9-C , 11-C ) : 1.4021 B( 11-C , 12-H ) : 0.9664 B( 11-C , 13-C ) : 1.4156 B( 13-C , 14-H ) : 0.9631 B( 13-C , 16-C ) : 1.4158 B( 15-H , 16-C ) : 0.9787 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 34 sec Total time .... 34.829 sec Sum of individual times .... 34.416 sec ( 98.8%) Fock matrix formation .... 32.956 sec ( 94.6%) Split-RI-J .... 3.355 sec ( 10.2% of F) Chain of spheres X .... 22.927 sec ( 69.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.161 sec ( 6.6% of F) Basis function eval. .... 0.340 sec ( 15.7% of XC) Density eval. .... 0.521 sec ( 24.1% of XC) XC-Functional eval. .... 0.046 sec ( 2.1% of XC) XC-Potential eval. .... 1.078 sec ( 49.9% of XC) Diagonalization .... 0.216 sec ( 0.6%) Density matrix formation .... 0.020 sec ( 0.1%) Population analysis .... 0.032 sec ( 0.1%) Initial guess .... 0.259 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.152 sec ( 0.4%) Grid generation .... 0.781 sec ( 2.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.349977854218 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : 0.649726180 0.261161741 0.338139415 2 C : -0.597009992 -0.297663985 -0.338644690 3 H : -0.004052984 -0.010835938 -0.002327700 4 H : -0.013351930 -0.011259039 0.000269338 5 H : -0.013555814 -0.010245539 -0.005934550 6 H : 0.022661342 0.017522894 -0.009815451 7 C : -0.024898878 0.032861965 0.011521085 8 C : 0.003037538 0.016143827 0.008254055 9 H : -0.003631030 -0.000165093 -0.000640765 10 C : 0.001823723 0.011535074 0.006506049 11 H : -0.000403204 -0.000821883 -0.000268031 12 C : -0.008125068 0.006017656 0.002130161 13 H : 0.000894319 -0.000144202 -0.000118069 14 C : -0.011541759 -0.004622412 -0.003613946 15 H : 0.001210912 0.000984366 0.000739420 16 H : 0.000238998 0.001536072 0.000837458 17 C : -0.003662508 -0.011669199 -0.006866778 Difference to translation invariance: : -0.0006401546 0.0003363054 0.0001670011 Norm of the cartesian gradient ... 1.0811660320 RMS gradient ... 0.1513935262 MAX gradient ... 0.6497261803 ------- TIMINGS ------- Total SCF gradient time ... 6.055 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.123 sec ( 2.0%) RI-J Coulomb gradient .... 0.563 sec ( 9.3%) COSX gradient .... 2.990 sec ( 49.4%) XC gradient .... 1.681 sec ( 27.8%) CPCM gradient .... 0.311 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.302 sec ( 5.0%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.349977854 Eh Current gradient norm .... 1.081166032 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 .... 0.927431000 Lowest eigenvalues of augmented Hessian: -0.290299210 0.002025670 0.017292394 0.024090215 0.024525249 Length of the computed step .... 0.403258361 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.290299 iter: 1 x= -0.523315 g= 0.311640 f(x)= 0.072617 iter: 2 x= -0.718275 g= 0.133430 f(x)= 0.026013 iter: 3 x= -0.775651 g= 0.087713 f(x)= 0.005033 iter: 4 x= -0.778753 g= 0.079379 f(x)= 0.000246 iter: 5 x= -0.778761 g= 0.078969 f(x)= 0.000001 iter: 6 x= -0.778761 g= 0.078968 f(x)= 0.000000 iter: 7 x= -0.778761 g= 0.078968 f(x)= 0.000000 The output lambda is .... -0.778761 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0527990645 RMS(Int)= 0.0255931056 Iter 1: RMS(Cart)= 0.0177199636 RMS(Int)= 0.0091415777 Iter 2: RMS(Cart)= 0.0008016128 RMS(Int)= 0.0003608093 Iter 3: RMS(Cart)= 0.0000871064 RMS(Int)= 0.0000386407 Iter 4: RMS(Cart)= 0.0000082580 RMS(Int)= 0.0000035927 Iter 5: RMS(Cart)= 0.0000007802 RMS(Int)= 0.0000003343 Iter 6: RMS(Cart)= 0.0000000744 RMS(Int)= 0.0000000322 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0900756000 0.0001000000 NO MAX gradient 0.7888769694 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.2814362925 0.0040000000 NO ........................................................ Max(Bonds) 0.1489 Max(Angles) 1.71 Max(Dihed) 0.96 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 1,C 0) 1.0700 -0.788877 0.1489 1.2189 2. B(H 2,C 1) 1.1190 0.002620 -0.0013 1.1177 3. B(H 3,C 1) 1.1169 0.000279 -0.0001 1.1168 4. B(H 4,C 1) 1.1163 -0.009206 0.0044 1.1207 5. B(H 5,C 0) 1.1192 0.009789 -0.0047 1.1145 6. B(C 6,C 0) 1.8867 0.067884 -0.0408 1.8459 7. B(C 7,C 6) 1.4090 0.024470 -0.0096 1.3995 8. B(H 8,C 7) 1.0812 -0.003411 0.0016 1.0828 9. B(C 9,C 7) 1.3972 0.008783 -0.0033 1.3938 10. B(H 10,C 9) 1.0826 -0.000882 0.0004 1.0830 11. B(C 11,C 9) 1.3960 0.008939 -0.0034 1.3926 12. B(H 12,C 11) 1.0826 -0.000883 0.0004 1.0830 13. B(C 13,C 11) 1.3982 0.011305 -0.0043 1.3939 14. B(H 14,C 13) 1.0819 -0.001671 0.0008 1.0827 15. B(C 16,C 6) 1.4003 0.014348 -0.0055 1.3948 16. B(C 16,H 15) 1.0817 -0.001748 0.0008 1.0825 17. B(C 16,C 13) 1.4004 0.012147 -0.0047 1.3957 18. A(C 1,C 0,H 5) 112.72 -0.018859 1.17 113.89 19. A(C 1,C 0,C 6) 109.47 -0.032927 1.71 111.18 20. A(H 5,C 0,C 6) 108.22 0.020564 -1.13 107.10 21. A(C 0,C 1,H 2) 111.90 -0.008477 0.44 112.35 22. A(H 3,C 1,H 4) 107.83 0.018834 -0.96 106.87 23. A(C 0,C 1,H 3) 112.44 -0.018856 0.94 113.38 24. A(H 2,C 1,H 3) 106.21 0.011583 -0.59 105.62 25. A(H 2,C 1,H 4) 105.97 0.014936 -0.76 105.21 26. A(C 0,C 1,H 4) 112.08 -0.014043 0.72 112.80 27. A(C 7,C 6,C 16) 119.16 -0.006306 0.30 119.45 28. A(C 0,C 6,C 7) 121.74 0.010398 -0.53 121.22 29. A(C 0,C 6,C 16) 119.10 -0.004092 0.23 119.33 30. A(H 8,C 7,C 9) 118.74 -0.002880 0.15 118.88 31. A(C 6,C 7,C 9) 120.42 0.003122 -0.16 120.26 32. A(C 6,C 7,H 8) 120.85 -0.000241 0.01 120.86 33. A(C 7,C 9,C 11) 120.00 -0.000804 0.04 120.05 34. A(C 7,C 9,H 10) 119.88 0.000688 -0.04 119.84 35. A(H 10,C 9,C 11) 120.12 0.000116 -0.01 120.11 36. A(H 12,C 11,C 13) 120.15 -0.000335 0.01 120.16 37. A(C 9,C 11,C 13) 119.99 0.001393 -0.06 119.94 38. A(C 9,C 11,H 12) 119.86 -0.001059 0.05 119.90 39. A(H 14,C 13,C 16) 120.05 -0.000235 0.01 120.06 40. A(C 11,C 13,C 16) 120.12 0.001528 -0.07 120.05 41. A(C 11,C 13,H 14) 119.83 -0.001293 0.06 119.89 42. A(C 13,C 16,H 15) 119.81 -0.000367 0.02 119.84 43. A(C 6,C 16,H 15) 119.87 -0.000701 0.04 119.91 44. A(C 6,C 16,C 13) 120.31 0.001067 -0.06 120.25 45. D(H 2,C 1,C 0,H 5) -60.17 -0.007253 0.39 -59.78 46. D(H 3,C 1,C 0,H 5) -179.61 -0.003103 0.19 -179.43 47. D(H 4,C 1,C 0,H 5) 58.72 -0.003580 0.22 58.94 48. D(H 3,C 1,C 0,C 6) 59.88 0.006083 -0.34 59.54 49. D(H 2,C 1,C 0,C 6) 179.32 0.001932 -0.13 179.19 50. D(H 4,C 1,C 0,C 6) -61.78 0.005606 -0.31 -62.09 51. D(C 7,C 6,C 0,C 1) 2.74 -0.014478 0.83 3.57 52. D(C 16,C 6,C 0,C 1) -176.98 -0.014524 0.83 -176.15 53. D(C 16,C 6,C 0,H 5) 59.80 0.016150 -0.95 58.85 54. D(C 7,C 6,C 0,H 5) -120.48 0.016196 -0.96 -121.43 55. D(C 9,C 7,C 6,C 16) -0.07 0.000097 -0.01 -0.07 56. D(H 8,C 7,C 6,C 16) -179.95 0.000076 -0.01 -179.95 57. D(H 8,C 7,C 6,C 0) 0.33 0.000024 -0.00 0.33 58. D(C 9,C 7,C 6,C 0) -179.79 0.000045 -0.00 -179.79 59. D(H 10,C 9,C 7,C 6) -179.87 -0.000076 0.01 -179.87 60. D(C 11,C 9,C 7,H 8) -179.91 0.000006 -0.00 -179.92 61. D(C 11,C 9,C 7,C 6) 0.20 -0.000018 0.00 0.20 62. D(H 10,C 9,C 7,H 8) 0.01 -0.000052 0.00 0.01 63. D(C 13,C 11,C 9,H 10) 179.94 0.000079 -0.01 179.94 64. D(C 13,C 11,C 9,C 7) -0.13 0.000021 -0.00 -0.13 65. D(H 12,C 11,C 9,H 10) -0.09 0.000086 -0.01 -0.10 66. D(H 12,C 11,C 9,C 7) 179.83 0.000028 -0.00 179.83 67. D(C 16,C 13,C 11,H 12) 179.96 -0.000111 0.01 179.97 68. D(C 16,C 13,C 11,C 9) -0.08 -0.000105 0.01 -0.07 69. D(H 14,C 13,C 11,H 12) -0.10 -0.000029 0.00 -0.10 70. D(H 14,C 13,C 11,C 9) 179.87 -0.000023 0.00 179.87 71. D(H 15,C 16,C 6,C 7) -179.80 -0.000035 0.00 -179.80 72. D(H 15,C 16,C 6,C 0) -0.07 0.000057 -0.00 -0.08 73. D(C 13,C 16,C 6,C 7) -0.14 -0.000180 0.01 -0.13 74. D(C 6,C 16,C 13,C 11) 0.21 0.000190 -0.01 0.20 75. D(C 13,C 16,C 6,C 0) 179.59 -0.000088 0.01 179.59 76. D(H 15,C 16,C 13,H 14) -0.07 -0.000038 0.00 -0.07 77. D(H 15,C 16,C 13,C 11) 179.87 0.000044 -0.00 179.87 78. D(C 6,C 16,C 13,H 14) -179.73 0.000108 -0.01 -179.74 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.052156 0.189014 -0.623081 C 0.938065 0.695293 -0.124136 H 1.861548 0.092897 -0.307557 H 0.867506 0.807245 0.984762 H 1.162523 1.711539 -0.539843 H 0.013215 0.063715 -1.728537 C -1.560458 1.196375 -0.280175 C -1.478789 2.415322 0.402486 H -0.524744 2.799125 0.741568 C -2.631156 3.157754 0.654601 H -2.559828 4.101214 1.181577 C -3.871082 2.686167 0.230903 H -4.765268 3.263639 0.430443 C -3.958527 1.472033 -0.448184 H -4.923111 1.105039 -0.775394 H -2.876644 -0.213439 -1.230483 C -2.804524 0.730088 -0.704690 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.098561 0.357185 -1.177452 1 C 6.0000 0 12.011 1.772686 1.313914 -0.234584 2 H 1.0000 0 1.008 3.517816 0.175551 -0.581198 3 H 1.0000 0 1.008 1.639348 1.525473 1.860930 4 H 1.0000 0 1.008 2.196849 3.234340 -1.020155 5 H 1.0000 0 1.008 0.024973 0.120403 -3.266461 6 C 6.0000 0 12.011 -2.948838 2.260820 -0.529454 7 C 6.0000 0 12.011 -2.794506 4.564296 0.760589 8 H 1.0000 0 1.008 -0.991623 5.289580 1.401360 9 C 6.0000 0 12.011 -4.972163 5.967291 1.237016 10 H 1.0000 0 1.008 -4.837374 7.750171 2.232858 11 C 6.0000 0 12.011 -7.315284 5.076121 0.436343 12 H 1.0000 0 1.008 -9.005051 6.167384 0.813419 13 C 6.0000 0 12.011 -7.480531 2.781740 -0.846945 14 H 1.0000 0 1.008 -9.303332 2.088220 -1.465283 15 H 1.0000 0 1.008 -5.436070 -0.403341 -2.325276 16 C 6.0000 0 12.011 -5.299782 1.379666 -1.331671 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.218934681633 0.00000000 0.00000000 H 2 1 0 1.117741179218 112.34384746 0.00000000 H 2 1 3 1.116766606383 113.37543934 240.35007124 H 2 1 3 1.120691243223 112.79942005 118.71669194 H 1 2 3 1.114453654885 113.89548081 300.23531181 C 1 2 3 1.845896371831 111.16697739 179.18063717 C 7 1 2 1.399474200265 121.21594409 3.55779269 H 8 7 1 1.082812282050 120.85707393 0.33294344 C 8 7 1 1.393813862487 120.26079321 180.21143878 H 10 8 7 1.083008521571 119.84068449 180.13288558 C 10 8 7 1.392598457976 120.04759262 0.20409148 H 12 10 8 1.082985963003 119.90219985 179.83207528 C 12 10 8 1.393889371544 119.93727180 359.86659758 H 14 12 10 1.082670306180 119.89361468 179.86868411 H 7 1 2 2.150117686422 93.45450291 183.80826717 C 16 7 1 1.082544534030 34.21422936 179.93406554 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.303452723424 0.00000000 0.00000000 H 2 1 0 2.112224717329 112.34384746 0.00000000 H 2 1 3 2.110383041572 113.37543934 240.35007124 H 2 1 3 2.117799530376 112.79942005 118.71669194 H 1 2 3 2.106012196680 113.89548081 300.23531181 C 1 2 3 3.488238614360 111.16697739 179.18063717 C 7 1 2 2.644622969990 121.21594409 3.55779269 H 8 7 1 2.046218667520 120.85707393 0.33294344 C 8 7 1 2.633926481763 120.26079321 180.21143878 H 10 8 7 2.046589506472 119.84068449 180.13288558 C 10 8 7 2.631629700095 120.04759262 0.20409148 H 12 10 8 2.046546876957 119.90219985 179.83207528 C 12 10 8 2.634069173202 119.93727180 359.86659758 H 14 12 10 2.045950372009 119.89361468 179.86868411 H 7 1 2 4.063133583038 93.45450291 183.80826717 C 16 7 1 2.045712697090 34.21422936 179.93406554 ************************************************************ * 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 ... 9.101e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18849 ( 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 ... 18849 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 79.44 (64.06%) Average number of basis functions per batch ... 193.18 (63.97%) Average number of large shells per batch ... 61.51 (77.44%) Average number of large basis fcns per batch ... 146.49 (75.83%) Maximum spatial batch extension ... 20.05, 20.44, 18.54 au Average spatial batch extension ... 0.39, 0.42, 0.36 au Time for grid setup = 0.074 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6995 ( 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 ... 6995 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 80.75 (65.12%) Average number of basis functions per batch ... 197.88 (65.52%) Average number of large shells per batch ... 63.12 (78.17%) Average number of large basis fcns per batch ... 151.25 (76.44%) Maximum spatial batch extension ... 12.79, 16.77, 13.60 au Average spatial batch extension ... 0.44, 0.54, 0.46 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8887 ( 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 ... 8887 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 79.55 (64.15%) Average number of basis functions per batch ... 193.95 (64.22%) Average number of large shells per batch ... 62.05 (78.00%) Average number of large basis fcns per batch ... 148.15 (76.39%) Maximum spatial batch extension ... 13.99, 16.72, 14.80 au Average spatial batch extension ... 0.46, 0.51, 0.47 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16462 ( 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 ... 16462 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 79.71 (64.29%) Average number of basis functions per batch ... 194.51 (64.41%) Average number of large shells per batch ... 61.77 (77.49%) Average number of large basis fcns per batch ... 147.71 (75.94%) Maximum spatial batch extension ... 18.98, 19.40, 17.50 au Average spatial batch extension ... 0.39, 0.43, 0.39 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 = 0.281 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 533 GEPOL Volume ... 1012.7028 GEPOL Surface-area ... 569.9732 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 -309.4799116760 0.000000000000 0.02876150 0.00039008 0.0546550 0.042865911 1 -309.4851816958 -0.005270019808 0.02348895 0.00029542 0.0484158 0.037901022 2 -309.4918663531 -0.006684657238 0.04577052 0.00052840 0.0386625 0.031009410 3 -309.5002244436 -0.008358090580 0.04315324 0.00056919 0.0234783 0.018781913 4 -309.5052190947 -0.004994651022 0.01662590 0.00017534 0.0058803 0.001701109 5 -309.5052455696 -0.000026474957 0.00528521 0.00005863 0.0021510 0.000627582 6 -309.5052475455 -0.000001975891 0.00414662 0.00004625 0.0008898 0.000309039 7 -309.5052484742 -0.000000928687 0.00232941 0.00002403 0.0006678 0.000153608 8 -309.5052487132 -0.000000239001 0.00109326 0.00001376 0.0005216 0.000144195 *** 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 9 -309.50524889 -0.0000001763 0.000149 0.000149 0.000696 0.000009 *** Restarting incremental Fock matrix formation *** 10 -309.50524990 -0.0000010101 0.000114 0.000033 0.000522 0.000008 11 -309.50524990 0.0000000045 0.000143 0.000024 0.000380 0.000005 12 -309.50524991 -0.0000000160 0.000034 0.000014 0.000141 0.000002 13 -309.50524992 -0.0000000085 0.000027 0.000011 0.000135 0.000001 14 -309.50524992 -0.0000000022 0.000005 0.000007 0.000081 0.000001 15 -309.50524991 0.0000000083 0.000006 0.000003 0.000030 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73219 ( 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 ... 73219 Total number of batches ... 1152 Average number of points per batch ... 63 Average number of grid points per atom ... 4307 Average number of shells per batch ... 74.15 (59.80%) Average number of basis functions per batch ... 179.12 (59.31%) Average number of large shells per batch ... 56.70 (76.47%) Average number of large basis fcns per batch ... 134.22 (74.93%) Maximum spatial batch extension ... 17.09, 16.90, 15.52 au Average spatial batch extension ... 0.26, 0.29, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000399950 Integrated number of electrons ... 57.000018997 Previous integrated no of electrons ... 56.994317138 Old exchange energy = -5.184069336 Eh New exchange energy = -5.184059382 Eh Exchange energy change after final integration = 0.000009954 Eh Total energy after final integration = -309.505639913 Eh Final COS-X integration done in = 2.957 sec Total Energy : -309.50563991 Eh -8422.07663 eV Last Energy change ... -3.4098e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.754866 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.004866 Total SCF time: 0 days 0 hours 0 min 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.505639912659 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : 0.293502612 0.044494413 0.135296250 2 C : -0.245388204 -0.098835091 -0.140281518 3 H : 0.003482358 -0.008580558 -0.000972502 4 H : -0.006118395 -0.005446179 0.007650108 5 H : -0.003840443 0.002381014 -0.005071866 6 H : 0.013086373 0.013865465 -0.012463254 7 C : -0.041648512 0.039273893 0.011168846 8 C : 0.001306225 0.009318623 0.003957711 9 H : -0.001740435 0.000361694 -0.000166082 10 C : 0.001375888 0.008001269 0.004735851 11 H : -0.000328148 -0.000601050 -0.000113617 12 C : -0.005257965 0.003618415 0.001228416 13 H : 0.000658236 -0.000047677 -0.000111761 14 C : -0.008213243 -0.002997583 -0.002170605 15 H : 0.000638230 0.000818159 0.000594268 16 H : 0.000174105 0.001051719 0.000508096 17 C : -0.002303963 -0.006470651 -0.003767216 Difference to translation invariance: : -0.0006152815 0.0002058743 0.0000211244 Norm of the cartesian gradient ... 0.4479448643 RMS gradient ... 0.0627248272 MAX gradient ... 0.2935026124 ------- TIMINGS ------- Total SCF gradient time ... 6.043 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.123 sec ( 2.0%) RI-J Coulomb gradient .... 0.557 sec ( 9.2%) COSX gradient .... 2.994 sec ( 49.5%) XC gradient .... 1.619 sec ( 26.8%) CPCM gradient .... 0.309 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.299 sec ( 5.0%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.505639913 Eh Current gradient norm .... 0.447944864 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 .... 0.896199559 Lowest eigenvalues of augmented Hessian: -0.096111000 0.002043082 0.017292996 0.024092581 0.024526455 Length of the computed step .... 0.495036128 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.096111 iter: 1 x= -0.166960 g= 2.188614 f(x)= 0.155061 iter: 2 x= -0.228777 g= 0.892479 f(x)= 0.055171 iter: 3 x= -0.257200 g= 0.493215 f(x)= 0.014018 iter: 4 x= -0.261121 g= 0.390881 f(x)= 0.001533 iter: 5 x= -0.261183 g= 0.379155 f(x)= 0.000023 iter: 6 x= -0.261183 g= 0.378977 f(x)= 0.000000 iter: 7 x= -0.261183 g= 0.378977 f(x)= 0.000000 The output lambda is .... -0.261183 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0619553049 RMS(Int)= 0.0340326998 Iter 1: RMS(Cart)= 0.0015160610 RMS(Int)= 0.0007567208 Iter 2: RMS(Cart)= 0.0000847338 RMS(Int)= 0.0000431259 Iter 3: RMS(Cart)= 0.0000021211 RMS(Int)= 0.0000017169 Iter 4: RMS(Cart)= 0.0000001177 RMS(Int)= 0.0000000771 Iter 5: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000033 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1556620584 0.0000050000 NO RMS gradient 0.0362793095 0.0001000000 NO MAX gradient 0.3071804140 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.2367751721 0.0040000000 NO ........................................................ Max(Bonds) 0.1253 Max(Angles) 2.32 Max(Dihed) 1.38 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 1,C 0) 1.2189 -0.307180 0.0858 1.3048 2. B(H 2,C 1) 1.1177 0.007700 -0.0100 1.1078 3. B(H 3,C 1) 1.1168 0.007423 -0.0104 1.1064 4. B(H 4,C 1) 1.1207 0.003270 -0.0078 1.1128 5. B(H 5,C 0) 1.1145 0.011576 -0.0129 1.1015 6. B(C 6,C 0) 1.8459 0.076330 -0.1253 1.7206 7. B(C 7,C 6) 1.3995 0.015307 -0.0103 1.3892 8. B(H 8,C 7) 1.0828 -0.001428 0.0008 1.0836 9. B(C 9,C 7) 1.3938 0.005899 -0.0040 1.3898 10. B(H 10,C 9) 1.0830 -0.000606 0.0005 1.0835 11. B(C 11,C 9) 1.3926 0.005765 -0.0037 1.3888 12. B(H 12,C 11) 1.0830 -0.000625 0.0005 1.0835 13. B(C 13,C 11) 1.3939 0.007059 -0.0046 1.3893 14. B(H 14,C 13) 1.0827 -0.001056 0.0009 1.0835 15. B(C 16,C 6) 1.3948 0.009296 -0.0063 1.3885 16. B(C 16,H 15) 1.0825 -0.001169 0.0010 1.0835 17. B(C 16,C 13) 1.3957 0.008522 -0.0059 1.3898 18. A(C 1,C 0,H 5) 113.90 -0.010791 1.27 115.16 19. A(C 1,C 0,C 6) 111.17 -0.023524 2.32 113.49 20. A(H 5,C 0,C 6) 107.07 0.012007 -1.09 105.99 21. A(C 0,C 1,H 2) 112.34 -0.003566 0.22 112.56 22. A(H 3,C 1,H 4) 106.86 0.008547 -0.57 106.29 23. A(C 0,C 1,H 3) 113.38 -0.008985 0.63 114.00 24. A(H 2,C 1,H 3) 105.61 0.004103 -0.18 105.44 25. A(H 2,C 1,H 4) 105.21 0.006170 -0.37 104.84 26. A(C 0,C 1,H 4) 112.80 -0.004272 0.16 112.96 27. A(C 7,C 6,C 16) 119.45 -0.004839 0.44 119.90 28. A(C 0,C 6,C 7) 121.22 0.005278 -0.38 120.83 29. A(C 0,C 6,C 16) 119.33 -0.000439 -0.06 119.27 30. A(H 8,C 7,C 9) 118.88 -0.002381 0.24 119.12 31. A(C 6,C 7,C 9) 120.26 0.002728 -0.28 119.98 32. A(C 6,C 7,H 8) 120.86 -0.000347 0.04 120.89 33. A(C 7,C 9,C 11) 120.05 -0.000709 0.08 120.13 34. A(C 7,C 9,H 10) 119.84 0.000580 -0.06 119.78 35. A(H 10,C 9,C 11) 120.11 0.000129 -0.02 120.09 36. A(H 12,C 11,C 13) 120.16 -0.000142 -0.00 120.16 37. A(C 9,C 11,C 13) 119.94 0.000897 -0.06 119.88 38. A(C 9,C 11,H 12) 119.90 -0.000755 0.06 119.97 39. A(H 14,C 13,C 16) 120.06 0.000225 -0.04 120.02 40. A(C 11,C 13,C 16) 120.05 0.000766 -0.05 120.00 41. A(C 11,C 13,H 14) 119.89 -0.000991 0.10 119.99 42. A(C 13,C 16,H 15) 119.84 -0.000457 0.06 119.89 43. A(C 6,C 16,H 15) 119.91 -0.000701 0.08 119.99 44. A(C 6,C 16,C 13) 120.25 0.001157 -0.13 120.12 45. D(H 2,C 1,C 0,H 5) -59.76 -0.006929 0.74 -59.02 46. D(H 3,C 1,C 0,H 5) -179.41 -0.003217 0.38 -179.04 47. D(H 4,C 1,C 0,H 5) 58.95 -0.004466 0.54 59.49 48. D(H 3,C 1,C 0,C 6) 59.53 0.006476 -0.73 58.80 49. D(H 2,C 1,C 0,C 6) 179.18 0.002763 -0.36 178.82 50. D(H 4,C 1,C 0,C 6) -62.10 0.005227 -0.57 -62.67 51. D(C 7,C 6,C 0,C 1) 3.56 -0.009371 0.97 4.53 52. D(C 16,C 6,C 0,C 1) -176.16 -0.009278 0.94 -175.22 53. D(C 16,C 6,C 0,H 5) 58.86 0.011166 -1.38 57.48 54. D(C 7,C 6,C 0,H 5) -121.42 0.011073 -1.35 -122.77 55. D(C 9,C 7,C 6,C 16) -0.07 0.000212 -0.06 -0.13 56. D(H 8,C 7,C 6,C 16) -179.95 0.000077 -0.02 -179.97 57. D(H 8,C 7,C 6,C 0) 0.33 0.000157 -0.05 0.29 58. D(C 9,C 7,C 6,C 0) -179.79 0.000292 -0.09 -179.88 59. D(H 10,C 9,C 7,C 6) -179.87 -0.000158 0.04 -179.83 60. D(C 11,C 9,C 7,H 8) -179.92 0.000029 -0.01 -179.92 61. D(C 11,C 9,C 7,C 6) 0.20 -0.000106 0.03 0.24 62. D(H 10,C 9,C 7,H 8) 0.01 -0.000024 0.00 0.02 63. D(C 13,C 11,C 9,H 10) 179.94 0.000090 -0.02 179.92 64. D(C 13,C 11,C 9,C 7) -0.13 0.000038 -0.01 -0.14 65. D(H 12,C 11,C 9,H 10) -0.10 0.000099 -0.02 -0.12 66. D(H 12,C 11,C 9,C 7) 179.83 0.000046 -0.01 179.82 67. D(C 16,C 13,C 11,H 12) 179.97 -0.000083 0.01 179.98 68. D(C 16,C 13,C 11,C 9) -0.07 -0.000075 0.01 -0.06 69. D(H 14,C 13,C 11,H 12) -0.10 -0.000033 0.01 -0.09 70. D(H 14,C 13,C 11,C 9) 179.87 -0.000025 0.01 179.87 71. D(H 15,C 16,C 6,C 7) -179.80 -0.000055 0.01 -179.78 72. D(H 15,C 16,C 6,C 0) -0.08 -0.000117 0.04 -0.03 73. D(C 13,C 16,C 6,C 7) -0.13 -0.000251 0.06 -0.07 74. D(C 6,C 16,C 13,C 11) 0.20 0.000187 -0.04 0.16 75. D(C 13,C 16,C 6,C 0) 179.59 -0.000313 0.09 179.68 76. D(H 15,C 16,C 13,H 14) -0.07 -0.000060 0.01 -0.05 77. D(H 15,C 16,C 13,C 11) 179.87 -0.000011 0.01 179.88 78. D(C 6,C 16,C 13,H 14) -179.74 0.000138 -0.03 -179.77 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.151447 0.240632 -0.621912 C 0.936574 0.730964 -0.094489 H 1.826744 0.103079 -0.295737 H 0.894532 0.837994 1.005913 H 1.199253 1.735063 -0.495986 H -0.124043 0.109827 -1.715303 C -1.554682 1.181170 -0.295132 C -1.459820 2.389228 0.384192 H -0.500211 2.765986 0.717984 C -2.605154 3.133491 0.640988 H -2.526992 4.076641 1.168613 C -3.846012 2.669552 0.223957 H -4.737569 3.250492 0.428088 C -3.940717 1.460424 -0.453718 H -4.908075 1.095720 -0.778132 H -2.870941 -0.225490 -1.240975 C -2.794870 0.718246 -0.714091 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.286193 0.454729 -1.175243 1 C 6.0000 0 12.011 1.769869 1.381321 -0.178558 2 H 1.0000 0 1.008 3.452045 0.194791 -0.558861 3 H 1.0000 0 1.008 1.690420 1.583579 1.900900 4 H 1.0000 0 1.008 2.266259 3.278795 -0.937278 5 H 1.0000 0 1.008 -0.234407 0.207543 -3.241453 6 C 6.0000 0 12.011 -2.937923 2.232088 -0.557719 7 C 6.0000 0 12.011 -2.758661 4.514986 0.726017 8 H 1.0000 0 1.008 -0.945263 5.226956 1.356793 9 C 6.0000 0 12.011 -4.923028 5.921440 1.211292 10 H 1.0000 0 1.008 -4.775322 7.703736 2.208359 11 C 6.0000 0 12.011 -7.267910 5.044723 0.423217 12 H 1.0000 0 1.008 -8.952708 6.142540 0.808969 13 C 6.0000 0 12.011 -7.446875 2.759801 -0.857402 14 H 1.0000 0 1.008 -9.274917 2.070611 -1.470456 15 H 1.0000 0 1.008 -5.425293 -0.426114 -2.345104 16 C 6.0000 0 12.011 -5.281538 1.357289 -1.349437 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.304756337193 0.00000000 0.00000000 H 2 1 0 1.107764148087 112.55976321 0.00000000 H 2 1 3 1.106393997868 113.99824128 239.97966634 H 2 1 3 1.112841551258 112.95911871 118.50820740 H 1 2 3 1.101529002066 115.15860173 301.01743426 C 1 2 3 1.720600347254 113.44560832 178.78763767 C 7 1 2 1.389201691656 120.83304890 4.50272671 H 8 7 1 1.083611295683 120.89408895 0.28523042 C 8 7 1 1.389842782362 119.98379241 180.12371809 H 10 8 7 1.083526597012 119.77866827 180.17403377 C 10 8 7 1.388842048905 120.12605946 0.23494710 H 12 10 8 1.083528759715 119.96575106 179.82095658 C 12 10 8 1.389317723922 119.87378656 359.85712309 H 14 12 10 1.083528613066 119.98904020 179.87449909 H 7 1 2 2.146125026542 93.33666995 184.73872090 C 16 7 1 1.083527552405 34.08079345 179.97223245 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.465632148793 0.00000000 0.00000000 H 2 1 0 2.093370860861 112.55976321 0.00000000 H 2 1 3 2.090781652185 113.99824128 239.97966634 H 2 1 3 2.102965762326 112.95911871 118.50820740 H 1 2 3 2.081588142477 115.15860173 301.01743426 C 1 2 3 3.251463442240 113.44560832 178.78763767 C 7 1 2 2.625210742011 120.83304890 4.50272671 H 8 7 1 2.047728584465 120.89408895 0.28523042 C 8 7 1 2.626422227871 119.98379241 180.12371809 H 10 8 7 2.047568527172 119.77866827 180.17403377 C 10 8 7 2.624531115704 120.12605946 0.23494710 H 12 10 8 2.047572614089 119.96575106 179.82095658 C 12 10 8 2.625430011215 119.87378656 359.85712309 H 14 12 10 2.047572336962 119.98904020 179.87449909 H 7 1 2 4.055588549319 93.33666995 184.73872090 C 16 7 1 2.047570332604 34.08079345 179.97223245 ************************************************************ * 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 ... 8.589e-06 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.023 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18834 ( 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 ... 18834 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1108 Average number of shells per batch ... 79.92 (64.45%) Average number of basis functions per batch ... 194.59 (64.43%) Average number of large shells per batch ... 62.44 (78.12%) Average number of large basis fcns per batch ... 150.03 (77.10%) Maximum spatial batch extension ... 16.34, 20.41, 19.49 au Average spatial batch extension ... 0.38, 0.44, 0.38 au Time for grid setup = 0.074 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6989 ( 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 ... 6989 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 81.69 (65.88%) Average number of basis functions per batch ... 199.81 (66.16%) Average number of large shells per batch ... 63.81 (78.12%) Average number of large basis fcns per batch ... 153.31 (76.73%) Maximum spatial batch extension ... 16.22, 16.06, 13.66 au Average spatial batch extension ... 0.57, 0.52, 0.50 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8873 ( 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 ... 8873 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 80.75 (65.12%) Average number of basis functions per batch ... 196.75 (65.15%) Average number of large shells per batch ... 63.60 (78.76%) Average number of large basis fcns per batch ... 152.80 (77.66%) Maximum spatial batch extension ... 13.93, 16.70, 14.85 au Average spatial batch extension ... 0.46, 0.54, 0.48 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16450 ( 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 ... 16450 Total number of batches ... 266 Average number of points per batch ... 61 Average number of grid points per atom ... 968 Average number of shells per batch ... 80.29 (64.75%) Average number of basis functions per batch ... 195.49 (64.73%) Average number of large shells per batch ... 62.77 (78.19%) Average number of large basis fcns per batch ... 151.06 (77.27%) Maximum spatial batch extension ... 15.21, 19.37, 18.44 au Average spatial batch extension ... 0.39, 0.44, 0.38 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 = 0.274 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 521 GEPOL Volume ... 1003.8933 GEPOL Surface-area ... 566.3391 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 -309.5550233000 0.000000000000 0.00503878 0.00010627 0.0159413 0.018129850 1 -309.5566146891 -0.001591389022 0.00444802 0.00008114 0.0143417 0.016214676 2 -309.5588904907 -0.002275801653 0.00860254 0.00012899 0.0114599 0.013147050 3 -309.5616504758 -0.002759985051 0.02112480 0.00022448 0.0070093 0.008017064 4 -309.5632814555 -0.001630979738 0.00129854 0.00001796 0.0005006 0.000380147 *** 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 5 -309.56328605 -0.0000045960 0.000262 0.000262 0.001611 0.000029 *** Restarting incremental Fock matrix formation *** 6 -309.56328659 -0.0000005360 0.000211 0.000364 0.000891 0.000011 7 -309.56328664 -0.0000000514 0.000131 0.000268 0.000296 0.000005 8 -309.56328693 -0.0000002901 0.000068 0.000160 0.000412 0.000006 9 -309.56328695 -0.0000000215 0.000064 0.000101 0.000073 0.000001 10 -309.56328698 -0.0000000250 0.000030 0.000026 0.000179 0.000002 11 -309.56328696 0.0000000122 0.000030 0.000010 0.000048 0.000001 12 -309.56328696 -0.0000000008 0.000011 0.000004 0.000060 0.000001 13 -309.56328696 0.0000000008 0.000009 0.000002 0.000027 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73167 ( 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 0.4 sec Total number of grid points ... 73167 Total number of batches ... 1151 Average number of points per batch ... 63 Average number of grid points per atom ... 4304 Average number of shells per batch ... 75.48 (60.87%) Average number of basis functions per batch ... 182.88 (60.56%) Average number of large shells per batch ... 57.88 (76.68%) Average number of large basis fcns per batch ... 137.89 (75.40%) Maximum spatial batch extension ... 17.28, 18.79, 15.58 au Average spatial batch extension ... 0.27, 0.28, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000420504 Integrated number of electrons ... 57.000046166 Previous integrated no of electrons ... 56.994463672 Old exchange energy = -5.186042149 Eh New exchange energy = -5.186032980 Eh Exchange energy change after final integration = 0.000009169 Eh Total energy after final integration = -309.563698298 Eh Final COS-X integration done in = 3.000 sec Total Energy : -309.56369830 Eh -8423.65648 eV Last Energy change ... 5.4609e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.755051 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.005051 Total SCF time: 0 days 0 hours 0 min 34 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.563698297702 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : 0.182671225 -0.019416316 0.066861495 2 C : -0.136220282 -0.038210098 -0.073761762 3 H : 0.002542946 -0.004936175 0.000161135 4 H : -0.001727401 -0.003070156 0.004818201 5 H : -0.000623753 0.002278103 -0.002411829 6 H : 0.005325389 0.014971107 -0.007180795 7 C : -0.051588228 0.046075651 0.010600646 8 C : 0.001823548 0.000912519 -0.001257305 9 H : -0.000375740 0.000619578 0.000124830 10 C : 0.000463578 0.003485835 0.002318144 11 H : -0.000070685 -0.000417871 0.000064086 12 C : -0.002037040 0.000605377 -0.000015195 13 H : 0.000333352 0.000051798 -0.000097646 14 C : -0.003739796 -0.000429531 -0.000142423 15 H : 0.000239790 0.000449347 0.000319729 16 H : -0.000199267 0.000536482 0.000152349 17 C : 0.002579251 -0.003180350 -0.000687528 Difference to translation invariance: : -0.0006031146 0.0003252999 -0.0001338647 Norm of the cartesian gradient ... 0.2627025129 RMS gradient ... 0.0367857097 MAX gradient ... 0.1826712248 ------- TIMINGS ------- Total SCF gradient time ... 6.122 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.565 sec ( 9.2%) COSX gradient .... 3.056 sec ( 49.9%) XC gradient .... 1.634 sec ( 26.7%) CPCM gradient .... 0.304 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.295 sec ( 4.8%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.563698298 Eh Current gradient norm .... 0.262702513 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 .... 0.859608588 Lowest eigenvalues of augmented Hessian: -0.074093783 0.002163205 0.017295297 0.024094184 0.024528387 Length of the computed step .... 0.594402048 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.074094 iter: 1 x= -0.136267 g= 4.235149 f(x)= 0.263314 iter: 2 x= -0.199564 g= 1.585974 f(x)= 0.100386 iter: 3 x= -0.239652 g= 0.759880 f(x)= 0.030462 iter: 4 x= -0.249762 g= 0.518967 f(x)= 0.005247 iter: 5 x= -0.250238 g= 0.475112 f(x)= 0.000226 iter: 6 x= -0.250239 g= 0.473174 f(x)= 0.000000 iter: 7 x= -0.250239 g= 0.473170 f(x)= 0.000000 iter: 8 x= -0.250239 g= 0.473170 f(x)= -0.000000 The output lambda is .... -0.250239 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0554630226 RMS(Int)= 0.7119602252 Iter 1: RMS(Cart)= 0.0016160310 RMS(Int)= 0.0008977230 Iter 2: RMS(Cart)= 0.0001039056 RMS(Int)= 0.0000496398 Iter 3: RMS(Cart)= 0.0000044474 RMS(Int)= 0.0000027033 Iter 4: RMS(Cart)= 0.0000002098 RMS(Int)= 0.0000001726 Iter 5: RMS(Cart)= 0.0000000146 RMS(Int)= 0.0000000086 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0580583850 0.0000050000 NO RMS gradient 0.0200472627 0.0001000000 NO MAX gradient 0.1586265594 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.2504363487 0.0040000000 NO ........................................................ Max(Bonds) 0.1325 Max(Angles) 2.92 Max(Dihed) 1.52 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 1,C 0) 1.3048 -0.158627 0.0754 1.3802 2. B(H 2,C 1) 1.1078 0.004851 -0.0072 1.1006 3. B(H 3,C 1) 1.1064 0.004570 -0.0071 1.0993 4. B(H 4,C 1) 1.1128 0.002760 -0.0060 1.1069 5. B(H 5,C 0) 1.1015 0.005469 -0.0066 1.0949 6. B(C 6,C 0) 1.7206 0.071250 -0.1325 1.5881 7. B(C 7,C 6) 1.3892 0.002963 -0.0014 1.3878 8. B(H 8,C 7) 1.0836 -0.000051 -0.0005 1.0831 9. B(C 9,C 7) 1.3898 0.002217 -0.0019 1.3879 10. B(H 10,C 9) 1.0835 -0.000346 0.0004 1.0839 11. B(C 11,C 9) 1.3888 0.002268 -0.0020 1.3868 12. B(H 12,C 11) 1.0835 -0.000302 0.0003 1.0838 13. B(C 13,C 11) 1.3893 0.002121 -0.0017 1.3876 14. B(H 14,C 13) 1.0835 -0.000490 0.0005 1.0840 15. B(C 16,C 6) 1.3885 0.000879 0.0001 1.3886 16. B(C 16,H 15) 1.0835 -0.000518 0.0005 1.0840 17. B(C 16,C 13) 1.3898 0.003981 -0.0037 1.3861 18. A(C 1,C 0,H 5) 115.16 -0.003767 0.56 115.72 19. A(C 1,C 0,C 6) 113.45 -0.020878 2.92 116.36 20. A(H 5,C 0,C 6) 105.89 0.005820 -0.59 105.30 21. A(C 0,C 1,H 2) 112.56 -0.001776 0.12 112.68 22. A(H 3,C 1,H 4) 106.29 0.003455 -0.22 106.07 23. A(C 0,C 1,H 3) 114.00 -0.003355 0.20 114.19 24. A(H 2,C 1,H 3) 105.43 0.000590 0.13 105.56 25. A(H 2,C 1,H 4) 104.84 0.002380 -0.11 104.73 26. A(C 0,C 1,H 4) 112.96 -0.000558 -0.16 112.80 27. A(C 7,C 6,C 16) 119.90 -0.000118 -0.08 119.82 28. A(C 0,C 6,C 7) 120.83 -0.000395 0.29 121.12 29. A(C 0,C 6,C 16) 119.27 0.000512 -0.21 119.06 30. A(H 8,C 7,C 9) 119.12 -0.001106 0.12 119.25 31. A(C 6,C 7,C 9) 119.98 0.000808 -0.06 119.92 32. A(C 6,C 7,H 8) 120.89 0.000299 -0.06 120.83 33. A(C 7,C 9,C 11) 120.13 -0.000761 0.10 120.23 34. A(C 7,C 9,H 10) 119.78 0.000355 -0.04 119.74 35. A(H 10,C 9,C 11) 120.10 0.000406 -0.06 120.03 36. A(H 12,C 11,C 13) 120.16 0.000042 -0.00 120.16 37. A(C 9,C 11,C 13) 119.87 0.000309 -0.05 119.83 38. A(C 9,C 11,H 12) 119.97 -0.000351 0.05 120.01 39. A(H 14,C 13,C 16) 120.02 0.000339 -0.05 119.96 40. A(C 11,C 13,C 16) 120.00 0.000060 0.01 120.00 41. A(C 11,C 13,H 14) 119.99 -0.000399 0.05 120.04 42. A(C 13,C 16,H 15) 119.89 -0.000072 0.00 119.89 43. A(C 6,C 16,H 15) 119.99 0.000369 -0.08 119.91 44. A(C 6,C 16,C 13) 120.12 -0.000298 0.08 120.20 45. D(H 2,C 1,C 0,H 5) -58.98 -0.007679 1.13 -57.85 46. D(H 3,C 1,C 0,H 5) -179.00 -0.004644 0.72 -178.28 47. D(H 4,C 1,C 0,H 5) 59.53 -0.006250 0.97 60.49 48. D(H 3,C 1,C 0,C 6) 58.77 0.007734 -1.16 57.61 49. D(H 2,C 1,C 0,C 6) 178.79 0.004699 -0.75 178.04 50. D(H 4,C 1,C 0,C 6) -62.70 0.006128 -0.92 -63.62 51. D(C 7,C 6,C 0,C 1) 4.50 -0.006123 0.72 5.22 52. D(C 16,C 6,C 0,C 1) -175.25 -0.005935 0.66 -174.59 53. D(C 16,C 6,C 0,H 5) 57.51 0.008836 -1.52 55.99 54. D(C 7,C 6,C 0,H 5) -122.74 0.008648 -1.45 -124.19 55. D(C 9,C 7,C 6,C 16) -0.13 0.000261 -0.07 -0.20 56. D(H 8,C 7,C 6,C 16) -179.97 0.000045 -0.00 -179.97 57. D(H 8,C 7,C 6,C 0) 0.29 0.000232 -0.07 0.22 58. D(C 9,C 7,C 6,C 0) -179.88 0.000448 -0.13 -180.01 59. D(H 10,C 9,C 7,C 6) -179.83 -0.000218 0.06 -179.77 60. D(C 11,C 9,C 7,H 8) -179.92 0.000031 -0.01 -179.93 61. D(C 11,C 9,C 7,C 6) 0.23 -0.000183 0.05 0.29 62. D(H 10,C 9,C 7,H 8) 0.02 -0.000004 -0.00 0.01 63. D(C 13,C 11,C 9,H 10) 179.92 0.000116 -0.03 179.89 64. D(C 13,C 11,C 9,C 7) -0.14 0.000081 -0.03 -0.17 65. D(H 12,C 11,C 9,H 10) -0.12 0.000112 -0.03 -0.15 66. D(H 12,C 11,C 9,C 7) 179.82 0.000077 -0.02 179.80 67. D(C 16,C 13,C 11,H 12) 179.98 -0.000051 0.01 179.99 68. D(C 16,C 13,C 11,C 9) -0.06 -0.000055 0.01 -0.05 69. D(H 14,C 13,C 11,H 12) -0.09 -0.000028 0.01 -0.08 70. D(H 14,C 13,C 11,C 9) 179.87 -0.000032 0.01 179.88 71. D(H 15,C 16,C 6,C 7) -179.78 -0.000042 0.01 -179.78 72. D(H 15,C 16,C 6,C 0) -0.03 -0.000229 0.07 0.04 73. D(C 13,C 16,C 6,C 7) -0.07 -0.000238 0.05 -0.02 74. D(C 6,C 16,C 13,C 11) 0.16 0.000135 -0.02 0.14 75. D(C 13,C 16,C 6,C 0) 179.68 -0.000425 0.11 179.80 76. D(H 15,C 16,C 13,H 14) -0.05 -0.000082 0.02 -0.03 77. D(H 15,C 16,C 13,C 11) 179.88 -0.000059 0.02 179.90 78. D(C 6,C 16,C 13,H 14) -179.77 0.000112 -0.02 -179.79 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.246739 0.300053 -0.612613 C 0.940020 0.753668 -0.073420 H 1.788367 0.088309 -0.294676 H 0.926263 0.860205 1.020632 H 1.243904 1.739880 -0.473690 H -0.250254 0.156705 -1.698076 C -1.538260 1.171028 -0.303816 C -1.444353 2.377253 0.375949 H -0.484822 2.753712 0.708589 C -2.589454 3.118415 0.632418 H -2.512212 4.061963 1.160248 C -3.828750 2.654937 0.216921 H -4.721084 3.234958 0.421913 C -3.922492 1.447535 -0.460549 H -4.889663 1.081158 -0.785174 H -2.854674 -0.235269 -1.249149 C -2.779227 0.708510 -0.721248 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.466268 0.567017 -1.157671 1 C 6.0000 0 12.011 1.776381 1.424226 -0.138743 2 H 1.0000 0 1.008 3.379523 0.166880 -0.556856 3 H 1.0000 0 1.008 1.750383 1.625553 1.928715 4 H 1.0000 0 1.008 2.350638 3.287897 -0.895144 5 H 1.0000 0 1.008 -0.472912 0.296129 -3.208899 6 C 6.0000 0 12.011 -2.906891 2.212923 -0.574128 7 C 6.0000 0 12.011 -2.729432 4.492358 0.710440 8 H 1.0000 0 1.008 -0.916181 5.203762 1.339040 9 C 6.0000 0 12.011 -4.893359 5.892950 1.195096 10 H 1.0000 0 1.008 -4.747392 7.675997 2.192551 11 C 6.0000 0 12.011 -7.235289 5.017104 0.409922 12 H 1.0000 0 1.008 -8.921556 6.113185 0.797299 13 C 6.0000 0 12.011 -7.412436 2.735444 -0.870312 14 H 1.0000 0 1.008 -9.240123 2.043092 -1.483765 15 H 1.0000 0 1.008 -5.394552 -0.444594 -2.360549 16 C 6.0000 0 12.011 -5.251978 1.338890 -1.362961 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.380178433621 0.00000000 0.00000000 H 2 1 0 1.100612649795 112.67787266 0.00000000 H 2 1 3 1.099313091295 114.19797405 239.56457145 H 2 1 3 1.106876884004 112.80700291 118.34100970 H 1 2 3 1.094893074617 115.66416381 302.18196606 C 1 2 3 1.588075139315 116.29999339 178.01029369 C 7 1 2 1.387759608230 121.12577766 5.21342911 H 8 7 1 1.083084172281 120.83048474 0.21874054 C 8 7 1 1.387930869642 119.92293000 179.99444457 H 10 8 7 1.083906741788 119.73862520 180.23337154 C 10 8 7 1.386831852863 120.22822233 0.28928188 H 12 10 8 1.083838125108 120.01388970 179.79853481 C 12 10 8 1.387651142893 119.82980643 359.83195717 H 14 12 10 1.083988954310 120.03757187 179.88258113 H 14 12 10 2.143350564383 146.00800616 0.03343213 C 16 14 12 1.084016056465 34.10017979 359.84135952 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.608159255488 0.00000000 0.00000000 H 2 1 0 2.079856487642 112.67787266 0.00000000 H 2 1 3 2.077400677981 114.19797405 239.56457145 H 2 1 3 2.091694174735 112.80700291 118.34100970 H 1 2 3 2.069048056953 115.66416381 302.18196606 C 1 2 3 3.001027093394 116.29999339 178.01029369 C 7 1 2 2.622485599272 121.12577766 5.21342911 H 8 7 1 2.046732465596 120.83048474 0.21874054 C 8 7 1 2.622809236438 119.92293000 179.99444457 H 10 8 7 2.048286896691 119.73862520 180.23337154 C 10 8 7 2.620732395709 120.22822233 0.28928188 H 12 10 8 2.048157229957 120.01388970 179.79853481 C 12 10 8 2.622280629491 119.82980643 359.83195717 H 14 12 10 2.048442255841 120.03757187 179.88258113 H 14 12 10 4.050345575670 146.00800616 0.03343213 C 16 14 12 2.048493471493 34.10017979 359.84135952 ************************************************************ * 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 ... 8.351e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18837 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18837 Total number of batches ... 301 Average number of points per batch ... 62 Average number of grid points per atom ... 1108 Average number of shells per batch ... 80.90 (65.24%) Average number of basis functions per batch ... 197.26 (65.32%) Average number of large shells per batch ... 63.90 (78.99%) Average number of large basis fcns per batch ... 154.31 (78.23%) Maximum spatial batch extension ... 17.34, 16.84, 19.49 au Average spatial batch extension ... 0.37, 0.39, 0.36 au Time for grid setup = 0.073 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6987 ( 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 ... 6987 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 411 Average number of shells per batch ... 82.31 (66.38%) Average number of basis functions per batch ... 202.31 (66.99%) Average number of large shells per batch ... 65.69 (79.80%) Average number of large basis fcns per batch ... 159.81 (78.99%) Maximum spatial batch extension ... 13.10, 16.03, 13.68 au Average spatial batch extension ... 0.46, 0.50, 0.48 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8869 ( 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 ... 8869 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.20 (66.29%) Average number of basis functions per batch ... 202.00 (66.89%) Average number of large shells per batch ... 65.55 (79.74%) Average number of large basis fcns per batch ... 158.55 (78.49%) Maximum spatial batch extension ... 13.88, 16.66, 14.87 au Average spatial batch extension ... 0.46, 0.52, 0.49 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16447 ( 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 ... 16447 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 967 Average number of shells per batch ... 81.60 (65.81%) Average number of basis functions per batch ... 199.20 (65.96%) Average number of large shells per batch ... 64.57 (79.13%) Average number of large basis fcns per batch ... 156.06 (78.34%) Maximum spatial batch extension ... 16.37, 16.12, 18.44 au Average spatial batch extension ... 0.39, 0.45, 0.40 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 = 0.276 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 520 GEPOL Volume ... 999.1654 GEPOL Surface-area ... 563.3254 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 -309.5897171298 0.000000000000 0.00682040 0.00012341 0.0113311 0.015669091 1 -309.5911811864 -0.001464056640 0.00301664 0.00006361 0.0100811 0.013998612 2 -309.5932533138 -0.002072127414 0.00530075 0.00010537 0.0082186 0.011401137 3 -309.5957918658 -0.002538552001 0.00931840 0.00015736 0.0051812 0.006960312 4 -309.5972906902 -0.001498824356 0.00108002 0.00001921 0.0006659 0.000412700 *** 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 5 -309.59729635 -0.0000056629 0.000177 0.000177 0.002921 0.000041 *** Restarting incremental Fock matrix formation *** 6 -309.59729741 -0.0000010521 0.000129 0.000576 0.000320 0.000007 7 -309.59729752 -0.0000001173 0.000113 0.000264 0.000322 0.000005 8 -309.59729800 -0.0000004760 0.000045 0.000249 0.000541 0.000008 9 -309.59729803 -0.0000000302 0.000039 0.000129 0.000070 0.000001 10 -309.59729807 -0.0000000397 0.000011 0.000024 0.000227 0.000003 11 -309.59729806 0.0000000105 0.000009 0.000012 0.000020 0.000000 12 -309.59729807 -0.0000000106 0.000003 0.000005 0.000045 0.000001 13 -309.59729808 -0.0000000068 0.000003 0.000002 0.000030 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73129 ( 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 0.4 sec Total number of grid points ... 73129 Total number of batches ... 1152 Average number of points per batch ... 63 Average number of grid points per atom ... 4302 Average number of shells per batch ... 76.51 (61.70%) Average number of basis functions per batch ... 185.72 (61.50%) Average number of large shells per batch ... 59.04 (77.17%) Average number of large basis fcns per batch ... 141.43 (76.15%) Maximum spatial batch extension ... 17.46, 17.92, 15.60 au Average spatial batch extension ... 0.26, 0.27, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000492547 Integrated number of electrons ... 57.000061837 Previous integrated no of electrons ... 56.994488288 Old exchange energy = -5.188246611 Eh New exchange energy = -5.188240968 Eh Exchange energy change after final integration = 0.000005642 Eh Total energy after final integration = -309.597784974 Eh Final COS-X integration done in = 2.983 sec Total Energy : -309.59778497 Eh -8424.58403 eV Last Energy change ... 6.1675e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.756327 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006327 Total SCF time: 0 days 0 hours 0 min 34 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.597784974202 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : 0.102164937 -0.042827863 0.032397460 2 C : -0.070069830 -0.008259438 -0.034742153 3 H : 0.002082967 -0.001987768 0.001013313 4 H : 0.001061968 -0.001560196 0.002388790 5 H : 0.001233975 0.001457877 -0.000645261 6 H : -0.000674073 0.017332499 -0.003840887 7 C : -0.044569949 0.040466011 0.005077429 8 C : 0.004718834 -0.003715766 -0.004607365 9 H : -0.000106074 0.000626168 0.000219302 10 C : -0.000950138 0.001254091 0.001019616 11 H : 0.000039316 -0.000296474 0.000215607 12 C : -0.000100380 -0.000813819 -0.000573317 13 H : 0.000132036 0.000108028 -0.000069309 14 C : -0.001694110 0.001240606 0.000937456 15 H : 0.000051810 0.000213869 0.000123595 16 H : -0.000517287 0.000294617 -0.000003335 17 C : 0.006586269 -0.003137987 0.000874653 Difference to translation invariance: : -0.0006097265 0.0003944550 -0.0002144066 Norm of the cartesian gradient ... 0.1536771917 RMS gradient ... 0.0215191111 MAX gradient ... 0.1021649373 ------- TIMINGS ------- Total SCF gradient time ... 6.136 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.0%) RI-J Coulomb gradient .... 0.563 sec ( 9.2%) COSX gradient .... 3.018 sec ( 49.2%) XC gradient .... 1.638 sec ( 26.7%) CPCM gradient .... 0.307 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.298 sec ( 4.9%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.597784974 Eh Current gradient norm .... 0.153677192 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 .... 0.905681862 Lowest eigenvalues of augmented Hessian: -0.034353096 0.002956912 0.017294796 0.024094972 0.024533860 Length of the computed step .... 0.468109161 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.034353 iter: 1 x= -0.065252 g= 4.178990 f(x)= 0.129126 iter: 2 x= -0.095603 g= 1.649018 f(x)= 0.050049 iter: 3 x= -0.108159 g= 0.956113 f(x)= 0.012005 iter: 4 x= -0.109507 g= 0.793162 f(x)= 0.001070 iter: 5 x= -0.109520 g= 0.778122 f(x)= 0.000010 iter: 6 x= -0.109520 g= 0.777978 f(x)= 0.000000 iter: 7 x= -0.109520 g= 0.777978 f(x)= -0.000000 The output lambda is .... -0.109520 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0516337745 RMS(Int)= 0.0340751885 Iter 1: RMS(Cart)= 0.0015976492 RMS(Int)= 0.0010361685 Iter 2: RMS(Cart)= 0.0001167071 RMS(Int)= 0.0000505540 Iter 3: RMS(Cart)= 0.0000076730 RMS(Int)= 0.0000044929 Iter 4: RMS(Cart)= 0.0000003768 RMS(Int)= 0.0000002634 Iter 5: RMS(Cart)= 0.0000000236 RMS(Int)= 0.0000000188 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0340866765 0.0000050000 NO RMS gradient 0.0104479873 0.0001000000 NO MAX gradient 0.0722753850 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.2503594815 0.0040000000 NO ........................................................ Max(Bonds) 0.1325 Max(Angles) 3.24 Max(Dihed) 2.72 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 1,C 0) 1.3802 -0.072275 0.0615 1.4417 2. B(H 2,C 1) 1.1006 0.002644 -0.0054 1.0952 3. B(H 3,C 1) 1.0993 0.002235 -0.0047 1.0946 4. B(H 4,C 1) 1.1069 0.001841 -0.0048 1.1020 5. B(H 5,C 0) 1.0949 0.001519 -0.0022 1.0927 6. B(C 6,C 0) 1.5881 0.049685 -0.1325 1.4556 7. B(C 7,C 6) 1.3878 -0.003986 0.0063 1.3940 8. B(H 8,C 7) 1.0831 0.000220 -0.0008 1.0823 9. B(C 9,C 7) 1.3879 0.001030 -0.0015 1.3864 10. B(H 10,C 9) 1.0839 -0.000160 0.0003 1.0842 11. B(C 11,C 9) 1.3868 0.000414 -0.0008 1.3860 12. B(H 12,C 11) 1.0838 -0.000103 0.0001 1.0840 13. B(C 13,C 11) 1.3877 -0.000145 0.0000 1.3877 14. B(H 14,C 13) 1.0840 -0.000185 0.0002 1.0842 15. B(C 16,C 6) 1.3886 -0.004265 0.0064 1.3950 16. B(C 16,H 15) 1.0840 -0.000209 0.0003 1.0843 17. B(C 16,C 13) 1.3861 0.002035 -0.0031 1.3830 18. A(C 1,C 0,H 5) 115.66 0.001556 -0.03 115.63 19. A(C 1,C 0,C 6) 116.30 -0.015894 3.24 119.54 20. A(H 5,C 0,C 6) 105.19 -0.001045 0.40 105.59 21. A(C 0,C 1,H 2) 112.68 0.000069 -0.13 112.55 22. A(H 3,C 1,H 4) 106.08 0.000226 0.14 106.22 23. A(C 0,C 1,H 3) 114.20 0.000160 -0.22 113.98 24. A(H 2,C 1,H 3) 105.56 -0.001740 0.51 106.08 25. A(H 2,C 1,H 4) 104.73 -0.000264 0.21 104.94 26. A(C 0,C 1,H 4) 112.81 0.001354 -0.44 112.37 27. A(C 7,C 6,C 16) 119.82 0.003835 -0.80 119.02 28. A(C 0,C 6,C 7) 121.13 -0.004045 1.01 122.14 29. A(C 0,C 6,C 16) 119.06 0.000209 -0.21 118.85 30. A(H 8,C 7,C 9) 119.25 -0.000091 -0.01 119.24 31. A(C 6,C 7,C 9) 119.92 -0.001054 0.27 120.19 32. A(C 6,C 7,H 8) 120.83 0.001146 -0.27 120.56 33. A(C 7,C 9,C 11) 120.23 -0.000826 0.14 120.37 34. A(C 7,C 9,H 10) 119.74 0.000279 -0.04 119.70 35. A(H 10,C 9,C 11) 120.03 0.000547 -0.11 119.93 36. A(H 12,C 11,C 13) 120.16 0.000045 0.01 120.17 37. A(C 9,C 11,C 13) 119.83 0.000180 -0.08 119.75 38. A(C 9,C 11,H 12) 120.01 -0.000226 0.07 120.08 39. A(H 14,C 13,C 16) 119.96 0.000345 -0.06 119.90 40. A(C 11,C 13,C 16) 120.00 -0.000332 0.05 120.06 41. A(C 11,C 13,H 14) 120.04 -0.000013 0.01 120.05 42. A(C 13,C 16,H 15) 119.89 0.000377 -0.09 119.81 43. A(C 6,C 16,H 15) 119.91 0.001425 -0.33 119.58 44. A(C 6,C 16,C 13) 120.20 -0.001803 0.42 120.61 45. D(H 2,C 1,C 0,H 5) -57.82 -0.008230 1.77 -56.05 46. D(H 3,C 1,C 0,H 5) -178.25 -0.006093 1.33 -176.92 47. D(H 4,C 1,C 0,H 5) 60.52 -0.007573 1.64 62.17 48. D(H 3,C 1,C 0,C 6) 57.57 0.008542 -1.84 55.74 49. D(H 2,C 1,C 0,C 6) 178.01 0.006404 -1.40 176.61 50. D(H 4,C 1,C 0,C 6) -63.65 0.007061 -1.53 -65.18 51. D(C 7,C 6,C 0,C 1) 5.21 -0.003335 -0.21 5.00 52. D(C 16,C 6,C 0,C 1) -174.60 -0.003151 -0.30 -174.90 53. D(C 16,C 6,C 0,H 5) 56.00 0.007688 -2.72 53.29 54. D(C 7,C 6,C 0,H 5) -124.19 0.007504 -2.63 -126.81 55. D(C 9,C 7,C 6,C 16) -0.20 0.000304 -0.16 -0.35 56. D(H 8,C 7,C 6,C 16) -179.97 -0.000002 0.02 -179.95 57. D(H 8,C 7,C 6,C 0) 0.22 0.000190 -0.08 0.14 58. D(C 9,C 7,C 6,C 0) 179.99 0.000497 -0.25 179.75 59. D(H 10,C 9,C 7,C 6) -179.77 -0.000296 0.16 -179.61 60. D(C 11,C 9,C 7,H 8) -179.93 0.000027 -0.01 -179.94 61. D(C 11,C 9,C 7,C 6) 0.29 -0.000278 0.16 0.45 62. D(H 10,C 9,C 7,H 8) 0.01 0.000009 -0.01 0.00 63. D(C 13,C 11,C 9,H 10) 179.89 0.000148 -0.08 179.81 64. D(C 13,C 11,C 9,C 7) -0.17 0.000130 -0.08 -0.24 65. D(H 12,C 11,C 9,H 10) -0.15 0.000128 -0.06 -0.21 66. D(H 12,C 11,C 9,C 7) 179.80 0.000110 -0.06 179.74 67. D(C 16,C 13,C 11,H 12) 179.99 0.000004 -0.02 179.97 68. D(C 16,C 13,C 11,C 9) -0.05 -0.000016 -0.00 -0.05 69. D(H 14,C 13,C 11,H 12) -0.08 -0.000008 -0.00 -0.09 70. D(H 14,C 13,C 11,C 9) 179.88 -0.000029 0.01 179.90 71. D(H 15,C 16,C 6,C 7) -179.78 -0.000042 0.02 -179.76 72. D(H 15,C 16,C 6,C 0) 0.04 -0.000239 0.11 0.15 73. D(C 13,C 16,C 6,C 7) -0.02 -0.000193 0.07 0.05 74. D(C 6,C 16,C 13,C 11) 0.14 0.000050 0.01 0.15 75. D(C 13,C 16,C 6,C 0) 179.80 -0.000389 0.17 179.96 76. D(H 15,C 16,C 13,H 14) -0.03 -0.000085 0.04 0.01 77. D(H 15,C 16,C 13,C 11) 179.90 -0.000098 0.06 179.96 78. D(C 6,C 16,C 13,H 14) -179.79 0.000063 -0.01 -179.80 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.331602 0.362259 -0.592523 C 0.947441 0.768025 -0.065464 H 1.744154 0.054394 -0.300760 H 0.961799 0.890830 1.022094 H 1.290393 1.726314 -0.488006 H -0.359815 0.181244 -1.669795 C -1.511293 1.164473 -0.303516 C -1.434731 2.375006 0.383554 H -0.480124 2.755879 0.722819 C -2.584074 3.109329 0.632613 H -2.514493 4.052868 1.162056 C -3.818913 2.643153 0.209717 H -4.715007 3.219038 0.410684 C -3.903171 1.436906 -0.471127 H -4.866849 1.066813 -0.802669 H -2.828851 -0.237937 -1.258552 C -2.758294 0.704427 -0.726865 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.626636 0.684570 -1.119707 1 C 6.0000 0 12.011 1.790404 1.451356 -0.123709 2 H 1.0000 0 1.008 3.295974 0.102790 -0.568353 3 H 1.0000 0 1.008 1.817536 1.683424 1.931478 4 H 1.0000 0 1.008 2.438489 3.262262 -0.922198 5 H 1.0000 0 1.008 -0.679952 0.342501 -3.155456 6 C 6.0000 0 12.011 -2.855930 2.200534 -0.573561 7 C 6.0000 0 12.011 -2.711249 4.488111 0.724812 8 H 1.0000 0 1.008 -0.907302 5.207857 1.365931 9 C 6.0000 0 12.011 -4.883192 5.875779 1.195465 10 H 1.0000 0 1.008 -4.751704 7.658811 2.195968 11 C 6.0000 0 12.011 -7.216700 4.994836 0.396308 12 H 1.0000 0 1.008 -8.910072 6.083100 0.776080 13 C 6.0000 0 12.011 -7.375924 2.715359 -0.890300 14 H 1.0000 0 1.008 -9.197012 2.015985 -1.516825 15 H 1.0000 0 1.008 -5.345753 -0.449636 -2.378319 16 C 6.0000 0 12.011 -5.212420 1.331173 -1.373576 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.441661604320 0.00000000 0.00000000 H 2 1 0 1.095164256570 112.54895749 0.00000000 H 2 1 3 1.094563811416 113.98312870 239.13361745 H 2 1 3 1.102033174615 112.37493049 118.22002112 H 1 2 3 1.092738443240 115.46424264 303.96425578 C 1 2 3 1.455590607718 119.42801257 176.58816231 C 7 1 2 1.394029267541 122.13587559 5.04364854 H 8 7 1 1.082331429786 120.56482003 0.14288376 C 8 7 1 1.386451602528 120.19427977 179.74726869 H 10 8 7 1.084167437454 119.70029021 180.39412928 C 10 8 7 1.385996976591 120.37238866 0.44680001 H 12 10 8 1.083980753750 120.08300770 179.73770834 C 12 10 8 1.387688953384 119.74669983 359.75612660 H 14 12 10 1.084234932327 120.04661826 179.89512822 H 14 12 10 2.139930637323 146.13805212 0.00000000 C 16 14 12 1.084305586341 34.10906341 359.93125773 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.724345609954 0.00000000 0.00000000 H 2 1 0 2.069560516577 112.54895749 0.00000000 H 2 1 3 2.068425839678 113.98312870 239.13361745 H 2 1 3 2.082540890519 112.37493049 118.22002112 H 1 2 3 2.064976393730 115.46424264 303.96425578 C 1 2 3 2.750667611695 119.42801257 176.58816231 C 7 1 2 2.634333538324 122.13587559 5.04364854 H 8 7 1 2.045309988431 120.56482003 0.14288376 C 8 7 1 2.620013826715 120.19427977 179.74726869 H 10 8 7 2.048779540103 119.70029021 180.39412928 C 10 8 7 2.619154708200 120.37238866 0.44680001 H 12 10 8 2.048426759028 120.08300770 179.73770834 C 12 10 8 2.622352080964 119.74669983 359.75612660 H 14 12 10 2.048907086929 120.04661826 179.89512822 H 14 12 10 4.043882850129 146.13805212 0.00000000 C 16 14 12 2.049040603666 34.10906341 359.93125773 ************************************************************ * 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 ... 8.313e-06 Time for diagonalization ... 0.013 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.022 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18841 ( 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 ... 18841 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1108 Average number of shells per batch ... 82.31 (66.38%) Average number of basis functions per batch ... 201.64 (66.77%) Average number of large shells per batch ... 65.18 (79.19%) Average number of large basis fcns per batch ... 158.15 (78.43%) Maximum spatial batch extension ... 17.52, 16.75, 19.49 au Average spatial batch extension ... 0.38, 0.42, 0.38 au Time for grid setup = 0.073 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6984 ( 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 ... 6984 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 411 Average number of shells per batch ... 84.88 (68.45%) Average number of basis functions per batch ... 209.38 (69.33%) Average number of large shells per batch ... 67.88 (79.97%) Average number of large basis fcns per batch ... 165.88 (79.22%) Maximum spatial batch extension ... 13.07, 15.97, 13.66 au Average spatial batch extension ... 0.48, 0.55, 0.53 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8870 ( 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 ... 8870 Total number of batches ... 144 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.63 (66.64%) Average number of basis functions per batch ... 202.95 (67.20%) Average number of large shells per batch ... 66.26 (80.19%) Average number of large basis fcns per batch ... 161.21 (79.43%) Maximum spatial batch extension ... 13.86, 16.61, 14.85 au Average spatial batch extension ... 0.44, 0.48, 0.48 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16431 ( 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 ... 16431 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 967 Average number of shells per batch ... 82.49 (66.52%) Average number of basis functions per batch ... 201.86 (66.84%) Average number of large shells per batch ... 65.54 (79.46%) Average number of large basis fcns per batch ... 159.26 (78.90%) Maximum spatial batch extension ... 16.55, 16.03, 18.44 au Average spatial batch extension ... 0.39, 0.41, 0.41 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 = 0.278 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 517 GEPOL Volume ... 994.7381 GEPOL Surface-area ... 560.6500 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 -309.6044453395 0.000000000000 0.00892983 0.00019375 0.0089106 0.015650265 1 -309.6060450395 -0.001599699982 0.00279799 0.00006733 0.0080162 0.013941006 2 -309.6082681957 -0.002223156241 0.00560010 0.00011223 0.0066742 0.011403089 3 -309.6110463339 -0.002778138154 0.00963861 0.00015469 0.0040783 0.006986490 4 -309.6127129316 -0.001666597715 0.00241199 0.00003268 0.0009532 0.000543093 5 -309.6127239560 -0.000011024402 0.00629575 0.00008777 0.0003412 0.000236208 *** 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 -309.61272581 -0.0000018523 0.000288 0.000288 0.001505 0.000021 *** Restarting incremental Fock matrix formation *** 7 -309.61272651 -0.0000007058 0.000127 0.000498 0.000632 0.000011 8 -309.61272617 0.0000003405 0.000183 0.000294 0.000196 0.000004 9 -309.61272699 -0.0000008136 0.000048 0.000211 0.000088 0.000002 10 -309.61272699 0.0000000020 0.000056 0.000124 0.000083 0.000001 11 -309.61272703 -0.0000000483 0.000008 0.000059 0.000065 0.000001 12 -309.61272705 -0.0000000134 0.000005 0.000036 0.000007 0.000000 13 -309.61272704 0.0000000035 0.000003 0.000012 0.000018 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73126 ( 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 0.4 sec Total number of grid points ... 73126 Total number of batches ... 1149 Average number of points per batch ... 63 Average number of grid points per atom ... 4302 Average number of shells per batch ... 77.07 (62.15%) Average number of basis functions per batch ... 187.28 (62.01%) Average number of large shells per batch ... 59.79 (77.58%) Average number of large basis fcns per batch ... 143.83 (76.80%) Maximum spatial batch extension ... 17.64, 17.32, 15.58 au Average spatial batch extension ... 0.26, 0.27, 0.25 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000569121 Integrated number of electrons ... 57.000088304 Previous integrated no of electrons ... 56.994211225 Old exchange energy = -5.191083289 Eh New exchange energy = -5.191085702 Eh Exchange energy change after final integration = -0.000002413 Eh Total energy after final integration = -309.613298579 Eh Final COS-X integration done in = 3.018 sec Total Energy : -309.61329858 Eh -8425.00617 eV Last Energy change ... -1.4606e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.759700 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009700 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.613298579097 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : 0.024047426 -0.032438509 0.024123529 2 C : -0.029068756 0.004236640 -0.013025019 3 H : 0.001545125 0.000244849 0.001402312 4 H : 0.002186133 -0.000771774 0.000533945 5 H : 0.001890187 0.000236575 0.000349274 6 H : -0.004540293 0.020452638 -0.003011319 7 C : -0.009991642 0.015576842 -0.007333051 8 C : 0.007336734 -0.005097894 -0.006803710 9 H : -0.000457393 0.000539827 0.000326228 10 C : -0.002541493 0.000570846 0.000297957 11 H : -0.000017805 -0.000219521 0.000339332 12 C : 0.001214270 -0.001484596 -0.000786588 13 H : -0.000016631 0.000109234 -0.000026430 14 C : -0.001375392 0.002553229 0.001409608 15 H : -0.000055198 0.000127755 -0.000015189 16 H : -0.000732926 0.000165972 -0.000036887 17 C : 0.009790809 -0.004523562 0.002164504 Difference to translation invariance: : -0.0007868471 0.0002785496 -0.0000915024 Norm of the cartesian gradient ... 0.0661300771 RMS gradient ... 0.0092600630 MAX gradient ... 0.0324385093 ------- TIMINGS ------- Total SCF gradient time ... 6.136 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.127 sec ( 2.1%) RI-J Coulomb gradient .... 0.566 sec ( 9.2%) COSX gradient .... 3.037 sec ( 49.5%) XC gradient .... 1.682 sec ( 27.4%) CPCM gradient .... 0.305 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.296 sec ( 4.8%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.613298579 Eh Current gradient norm .... 0.066130077 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 .... 0.838516279 Lowest eigenvalues of augmented Hessian: -0.010444980 0.006811856 0.017293674 0.024094972 0.024541572 Length of the computed step .... 0.649810338 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.010445 iter: 1 x= -0.015623 g= 64.160589 f(x)= 0.332253 iter: 2 x= -0.021415 g= 22.732568 f(x)= 0.131647 iter: 3 x= -0.025947 g= 9.802550 f(x)= 0.044428 iter: 4 x= -0.027667 g= 5.835646 f(x)= 0.010041 iter: 5 x= -0.027837 g= 4.904493 f(x)= 0.000833 iter: 6 x= -0.027839 g= 4.823918 f(x)= 0.000007 iter: 7 x= -0.027839 g= 4.823250 f(x)= 0.000000 iter: 8 x= -0.027839 g= 4.823250 f(x)= 0.000000 The output lambda is .... -0.027839 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0924413438 RMS(Int)= 1.2255080263 Iter 1: RMS(Cart)= 0.0042731127 RMS(Int)= 0.0029689485 Iter 2: RMS(Cart)= 0.0004298302 RMS(Int)= 0.0002040473 Iter 3: RMS(Cart)= 0.0000439941 RMS(Int)= 0.0000340136 Iter 4: RMS(Cart)= 0.0000048090 RMS(Int)= 0.0000030001 Iter 5: RMS(Cart)= 0.0000005708 RMS(Int)= 0.0000004358 Iter 6: RMS(Cart)= 0.0000000626 RMS(Int)= 0.0000000457 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0155136049 0.0000050000 NO RMS gradient 0.0043050997 0.0001000000 NO MAX gradient 0.0234801985 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1545018008 0.0040000000 NO ........................................................ Max(Bonds) 0.0417 Max(Angles) 2.89 Max(Dihed) 8.85 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 1,C 0) 1.4417 -0.023480 0.0417 1.4834 2. B(H 2,C 1) 1.0952 0.000709 -0.0040 1.0912 3. B(H 3,C 1) 1.0946 0.000470 -0.0035 1.0911 4. B(H 4,C 1) 1.1020 0.000658 -0.0039 1.0982 5. B(H 5,C 0) 1.0927 -0.000308 -0.0011 1.0916 6. B(C 6,C 0) 1.4556 -0.000539 -0.0155 1.4401 7. B(C 7,C 6) 1.3940 -0.006622 0.0088 1.4028 8. B(H 8,C 7) 1.0823 -0.000072 -0.0002 1.0821 9. B(C 9,C 7) 1.3865 0.001324 -0.0022 1.3843 10. B(H 10,C 9) 1.0842 -0.000032 0.0002 1.0843 11. B(C 11,C 9) 1.3860 -0.000713 -0.0001 1.3859 12. B(H 12,C 11) 1.0840 0.000022 0.0000 1.0840 13. B(C 13,C 11) 1.3877 -0.001236 0.0008 1.3885 14. B(H 14,C 13) 1.0842 -0.000029 0.0002 1.0844 15. B(C 16,C 6) 1.3949 -0.007225 0.0095 1.4045 16. B(C 16,H 15) 1.0843 -0.000073 0.0003 1.0846 17. B(C 16,C 13) 1.3830 0.001818 -0.0035 1.3795 18. A(C 1,C 0,H 5) 115.46 0.005114 -0.16 115.31 19. A(C 1,C 0,C 6) 119.43 -0.009359 2.89 122.32 20. A(H 5,C 0,C 6) 105.43 -0.007751 1.35 106.79 21. A(C 0,C 1,H 2) 112.55 0.001350 -0.31 112.23 22. A(H 3,C 1,H 4) 106.22 -0.001305 0.29 106.51 23. A(C 0,C 1,H 3) 113.98 0.001752 -0.39 113.59 24. A(H 2,C 1,H 3) 106.08 -0.002680 0.68 106.76 25. A(H 2,C 1,H 4) 104.94 -0.001749 0.40 105.34 26. A(C 0,C 1,H 4) 112.37 0.002020 -0.54 111.84 27. A(C 7,C 6,C 16) 119.02 0.005950 -1.17 117.85 28. A(C 0,C 6,C 7) 122.14 -0.004298 1.06 123.20 29. A(C 0,C 6,C 16) 118.85 -0.001651 0.11 118.95 30. A(H 8,C 7,C 9) 119.24 0.000401 -0.05 119.19 31. A(C 6,C 7,C 9) 120.19 -0.002296 0.47 120.67 32. A(C 6,C 7,H 8) 120.56 0.001896 -0.43 120.14 33. A(C 7,C 9,C 11) 120.37 -0.000857 0.17 120.54 34. A(C 7,C 9,H 10) 119.70 0.000340 -0.06 119.64 35. A(H 10,C 9,C 11) 119.93 0.000518 -0.11 119.82 36. A(H 12,C 11,C 13) 120.17 -0.000077 0.04 120.21 37. A(C 9,C 11,C 13) 119.75 0.000319 -0.14 119.61 38. A(C 9,C 11,H 12) 120.08 -0.000242 0.10 120.18 39. A(H 14,C 13,C 16) 119.90 0.000350 -0.07 119.82 40. A(C 11,C 13,C 16) 120.06 -0.000498 0.07 120.13 41. A(C 11,C 13,H 14) 120.05 0.000147 -0.00 120.05 42. A(C 13,C 16,H 15) 119.81 0.000585 -0.12 119.69 43. A(C 6,C 16,H 15) 119.58 0.002031 -0.47 119.11 44. A(C 6,C 16,C 13) 120.61 -0.002616 0.59 121.20 45. D(H 2,C 1,C 0,H 5) -56.04 -0.008464 2.20 -53.84 46. D(H 3,C 1,C 0,H 5) -176.90 -0.007257 1.81 -175.09 47. D(H 4,C 1,C 0,H 5) 62.18 -0.008381 2.12 64.31 48. D(H 3,C 1,C 0,C 6) 55.72 0.008851 -2.29 53.44 49. D(H 2,C 1,C 0,C 6) 176.59 0.007643 -1.90 174.69 50. D(H 4,C 1,C 0,C 6) -65.19 0.007727 -1.97 -67.16 51. D(C 7,C 6,C 0,C 1) 5.04 -0.000786 -5.99 -0.95 52. D(C 16,C 6,C 0,C 1) -174.86 -0.000730 -6.04 -180.90 53. D(C 16,C 6,C 0,H 5) 53.24 0.007885 -8.85 44.39 54. D(C 7,C 6,C 0,H 5) -126.86 0.007829 -8.80 -135.65 55. D(C 9,C 7,C 6,C 16) -0.35 0.000307 -0.38 -0.73 56. D(H 8,C 7,C 6,C 16) -179.95 -0.000067 0.09 -179.87 57. D(H 8,C 7,C 6,C 0) 0.14 -0.000004 0.03 0.17 58. D(C 9,C 7,C 6,C 0) 179.75 0.000370 -0.44 179.31 59. D(H 10,C 9,C 7,C 6) -179.61 -0.000373 0.45 -179.15 60. D(C 11,C 9,C 7,H 8) -179.94 0.000039 -0.05 -180.00 61. D(C 11,C 9,C 7,C 6) 0.45 -0.000336 0.41 0.85 62. D(H 10,C 9,C 7,H 8) 0.00 0.000002 -0.01 -0.00 63. D(C 13,C 11,C 9,H 10) 179.81 0.000181 -0.23 179.58 64. D(C 13,C 11,C 9,C 7) -0.24 0.000144 -0.18 -0.42 65. D(H 12,C 11,C 9,H 10) -0.21 0.000141 -0.17 -0.38 66. D(H 12,C 11,C 9,C 7) 179.74 0.000104 -0.12 179.61 67. D(C 16,C 13,C 11,H 12) 179.97 0.000091 -0.13 179.84 68. D(C 16,C 13,C 11,C 9) -0.05 0.000050 -0.07 -0.12 69. D(H 14,C 13,C 11,H 12) -0.09 0.000031 -0.04 -0.13 70. D(H 14,C 13,C 11,C 9) 179.90 -0.000009 0.01 179.91 71. D(H 15,C 16,C 6,C 7) -179.76 -0.000051 0.07 -179.68 72. D(H 15,C 16,C 6,C 0) 0.15 -0.000116 0.13 0.28 73. D(C 13,C 16,C 6,C 7) 0.05 -0.000112 0.13 0.19 74. D(C 6,C 16,C 13,C 11) 0.15 -0.000058 0.09 0.24 75. D(C 13,C 16,C 6,C 0) 179.96 -0.000177 0.19 180.15 76. D(H 15,C 16,C 13,H 14) 0.01 -0.000057 0.07 0.08 77. D(H 15,C 16,C 13,C 11) 179.96 -0.000117 0.15 180.11 78. D(C 6,C 16,C 13,H 14) -179.80 0.000002 0.01 -179.79 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.343893 0.368007 -0.542651 C 1.011747 0.775278 -0.098966 H 1.761858 0.011131 -0.308804 H 1.074797 0.993674 0.968193 H 1.359703 1.675559 -0.622807 H -0.414340 0.063144 -1.588465 C -1.510685 1.166542 -0.269322 C -1.465693 2.372752 0.445552 H -0.522073 2.747658 0.819767 C -2.618788 3.106192 0.666209 H -2.562765 4.043253 1.208955 C -3.842229 2.652251 0.199392 H -4.742508 3.228160 0.380883 C -3.907582 1.456077 -0.502573 H -4.861295 1.093413 -0.869785 H -2.819382 -0.206302 -1.285971 C -2.760301 0.726230 -0.735349 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.649864 0.695432 -1.025461 1 C 6.0000 0 12.011 1.911925 1.465062 -0.187019 2 H 1.0000 0 1.008 3.329428 0.021034 -0.583554 3 H 1.0000 0 1.008 2.031071 1.877771 1.829619 4 H 1.0000 0 1.008 2.569466 3.166348 -1.176934 5 H 1.0000 0 1.008 -0.782988 0.119326 -3.001763 6 C 6.0000 0 12.011 -2.854780 2.204446 -0.508944 7 C 6.0000 0 12.011 -2.769759 4.483851 0.841971 8 H 1.0000 0 1.008 -0.986576 5.192322 1.549135 9 C 6.0000 0 12.011 -4.948793 5.869852 1.258953 10 H 1.0000 0 1.008 -4.842924 7.640641 2.284594 11 C 6.0000 0 12.011 -7.260760 5.012028 0.376797 12 H 1.0000 0 1.008 -8.962040 6.100339 0.719765 13 C 6.0000 0 12.011 -7.384260 2.751588 -0.949725 14 H 1.0000 0 1.008 -9.186516 2.066252 -1.643655 15 H 1.0000 0 1.008 -5.327860 -0.389854 -2.430133 16 C 6.0000 0 12.011 -5.216213 1.372375 -1.389608 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.483403624396 0.00000000 0.00000000 H 2 1 0 1.091154307360 112.23756302 0.00000000 H 2 1 3 1.091100628383 113.59685580 238.75048478 H 2 1 3 1.098175122492 111.83670861 118.14804212 H 1 2 3 1.091618330078 114.97355394 306.17208716 C 1 2 3 1.440058946083 122.10285396 174.67538391 C 7 1 2 1.402857462504 123.19712360 359.15674085 H 8 7 1 1.082132281376 120.13730787 0.17288566 C 8 7 1 1.384287510610 120.66884792 179.31031320 H 10 8 7 1.084341357075 119.64447240 180.85176311 C 10 8 7 1.385924484871 120.53732461 0.85782120 H 12 10 8 1.084026153635 120.18057001 179.61365250 C 12 10 8 1.388473074405 119.60463533 359.57805392 H 14 12 10 1.084406962280 120.04714002 179.90726549 H 14 12 10 2.135742516274 146.30698805 359.79322585 C 16 14 12 1.084568959151 34.13532767 0.16528656 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.803226596175 0.00000000 0.00000000 H 2 1 0 2.061982810760 112.23756302 0.00000000 H 2 1 3 2.061881372193 113.59685580 238.75048478 H 2 1 3 2.075250228595 111.83670861 118.14804212 H 1 2 3 2.062859686615 114.97355394 306.17208716 C 1 2 3 2.721317024801 122.10285396 174.67538391 C 7 1 2 2.651016409061 123.19712360 359.15674085 H 8 7 1 2.044933652476 120.13730787 0.17288566 C 8 7 1 2.615924285661 120.66884792 179.31031320 H 10 8 7 2.049108200556 119.64447240 180.85176311 C 10 8 7 2.619017718701 120.53732461 0.85782120 H 12 10 8 2.048512552378 120.18057001 179.61365250 C 12 10 8 2.623833854949 119.60463533 359.57805392 H 14 12 10 2.049232176427 120.04714002 179.90726549 H 14 12 10 4.035968448329 146.30698805 359.79322585 C 16 14 12 2.049538306147 34.13532767 0.16528656 ************************************************************ * 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 ... 8.425e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18852 ( 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 ... 18852 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 81.46 (65.69%) Average number of basis functions per batch ... 198.95 (65.88%) Average number of large shells per batch ... 64.08 (78.66%) Average number of large basis fcns per batch ... 155.31 (78.06%) Maximum spatial batch extension ... 17.66, 16.75, 19.49 au Average spatial batch extension ... 0.38, 0.40, 0.39 au Time for grid setup = 0.072 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6989 ( 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 ... 6989 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 84.00 (67.74%) Average number of basis functions per batch ... 207.12 (68.58%) Average number of large shells per batch ... 67.81 (80.73%) Average number of large basis fcns per batch ... 165.19 (79.75%) Maximum spatial batch extension ... 18.44, 17.91, 13.50 au Average spatial batch extension ... 0.57, 0.60, 0.51 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8885 ( 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 ... 8885 Total number of batches ... 144 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 83.16 (67.06%) Average number of basis functions per batch ... 204.32 (67.65%) Average number of large shells per batch ... 66.00 (79.37%) Average number of large basis fcns per batch ... 160.63 (78.62%) Maximum spatial batch extension ... 13.86, 16.50, 14.69 au Average spatial batch extension ... 0.44, 0.51, 0.48 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16441 ( 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 ... 16441 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 967 Average number of shells per batch ... 82.29 (66.37%) Average number of basis functions per batch ... 201.76 (66.81%) Average number of large shells per batch ... 65.03 (79.02%) Average number of large basis fcns per batch ... 157.91 (78.27%) Maximum spatial batch extension ... 17.20, 16.03, 18.44 au Average spatial batch extension ... 0.39, 0.41, 0.38 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 = 0.274 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 517 GEPOL Volume ... 999.5844 GEPOL Surface-area ... 563.9314 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 -309.6087097912 0.000000000000 0.00341782 0.00006165 0.0062191 0.013823008 1 -309.6101032222 -0.001393430988 0.00258708 0.00007321 0.0055750 0.012471794 2 -309.6123642862 -0.002261063998 0.00398855 0.00011564 0.0044965 0.010033085 3 -309.6150259589 -0.002661672688 0.00662448 0.00017949 0.0027215 0.006032226 4 -309.6165501375 -0.001524178680 0.00036689 0.00000926 0.0004390 0.000282885 *** 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 5 -309.61655335 -0.0000032137 0.000173 0.000173 0.000690 0.000012 *** Restarting incremental Fock matrix formation *** 6 -309.61655399 -0.0000006394 0.000155 0.000684 0.000289 0.000007 7 -309.61655370 0.0000002911 0.000231 0.000384 0.000173 0.000003 8 -309.61655433 -0.0000006341 0.000026 0.000174 0.000102 0.000002 9 -309.61655434 -0.0000000087 0.000036 0.000122 0.000024 0.000001 10 -309.61655437 -0.0000000249 0.000009 0.000054 0.000035 0.000001 11 -309.61655437 -0.0000000031 0.000005 0.000009 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73199 ( 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 0.4 sec Total number of grid points ... 73199 Total number of batches ... 1151 Average number of points per batch ... 63 Average number of grid points per atom ... 4306 Average number of shells per batch ... 76.89 (62.01%) Average number of basis functions per batch ... 186.46 (61.74%) Average number of large shells per batch ... 59.53 (77.42%) Average number of large basis fcns per batch ... 143.10 (76.75%) Maximum spatial batch extension ... 16.62, 17.32, 16.04 au Average spatial batch extension ... 0.26, 0.27, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000542339 Integrated number of electrons ... 57.000016865 Previous integrated no of electrons ... 56.993560941 Old exchange energy = -5.188774043 Eh New exchange energy = -5.188773894 Eh Exchange energy change after final integration = 0.000000150 Eh Total energy after final integration = -309.617096577 Eh Final COS-X integration done in = 2.993 sec Total Energy : -309.61709658 Eh -8425.10952 eV Last Energy change ... -1.7401e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.762337 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.012337 Total SCF time: 0 days 0 hours 0 min 31 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.617096576964 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : 0.001059731 -0.030900432 0.019460844 2 C : -0.002159854 0.005995811 -0.004252328 3 H : 0.001127418 0.002141282 0.001517684 4 H : 0.001802809 -0.000730829 -0.001071846 5 H : 0.002000644 -0.001034080 0.001071524 6 H : -0.004601638 0.018405688 -0.004968416 7 C : -0.003756114 0.007901922 -0.009770092 8 C : 0.004270810 -0.000893187 -0.003660874 9 H : -0.001003470 0.000283714 0.000171660 10 C : -0.002014830 0.000207480 -0.000453902 11 H : -0.000120513 -0.000011641 0.000258633 12 C : 0.001191183 -0.000518295 -0.000064133 13 H : -0.000339384 0.000141946 -0.000055786 14 C : -0.001306824 0.001454830 0.000547840 15 H : -0.000382176 0.000072775 -0.000049418 16 H : -0.000711814 0.000038081 -0.000052227 17 C : 0.003971738 -0.003104954 0.001899825 Difference to translation invariance: : -0.0009722846 -0.0005498894 0.0005289856 Norm of the cartesian gradient ... 0.0451986456 RMS gradient ... 0.0063290763 MAX gradient ... 0.0309004317 ------- TIMINGS ------- Total SCF gradient time ... 6.154 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.132 sec ( 2.1%) RI-J Coulomb gradient .... 0.564 sec ( 9.2%) COSX gradient .... 3.052 sec ( 49.6%) XC gradient .... 1.719 sec ( 27.9%) CPCM gradient .... 0.305 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.297 sec ( 4.8%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.617096577 Eh Current gradient norm .... 0.045198646 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 .... 0.814298530 Lowest eigenvalues of augmented Hessian: -0.007763973 0.006797216 0.017301404 0.024101842 0.024571873 Length of the computed step .... 0.712817567 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.007764 iter: 1 x= -0.012016 g= 98.327202 f(x)= 0.418109 iter: 2 x= -0.017005 g= 33.875205 f(x)= 0.168991 iter: 3 x= -0.021317 g= 13.865066 f(x)= 0.059793 iter: 4 x= -0.023303 g= 7.651763 f(x)= 0.015192 iter: 5 x= -0.023581 g= 6.045822 f(x)= 0.001680 iter: 6 x= -0.023585 g= 5.859040 f(x)= 0.000026 iter: 7 x= -0.023585 g= 5.856107 f(x)= 0.000000 iter: 8 x= -0.023585 g= 5.856106 f(x)= 0.000000 The output lambda is .... -0.023585 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0854617353 RMS(Int)= 0.7121001652 Iter 1: RMS(Cart)= 0.0041562322 RMS(Int)= 0.0030536183 Iter 2: RMS(Cart)= 0.0004545060 RMS(Int)= 0.0002756895 Iter 3: RMS(Cart)= 0.0000503923 RMS(Int)= 0.0000418219 Iter 4: RMS(Cart)= 0.0000061764 RMS(Int)= 0.0000050748 Iter 5: RMS(Cart)= 0.0000007892 RMS(Int)= 0.0000006677 Iter 6: RMS(Cart)= 0.0000000988 RMS(Int)= 0.0000000930 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0037979979 0.0000050000 NO RMS gradient 0.0027035184 0.0001000000 NO MAX gradient 0.0106030035 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1612996190 0.0040000000 NO ........................................................ Max(Bonds) 0.0214 Max(Angles) 2.50 Max(Dihed) 9.24 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 1,C 0) 1.4834 0.003712 0.0214 1.5048 2. B(H 2,C 1) 1.0912 -0.001008 0.0005 1.0916 3. B(H 3,C 1) 1.0911 -0.001173 0.0010 1.0921 4. B(H 4,C 1) 1.0982 -0.000573 -0.0002 1.0979 5. B(H 5,C 0) 1.0916 -0.000049 -0.0009 1.0907 6. B(C 6,C 0) 1.4401 0.000713 -0.0176 1.4225 7. B(C 7,C 6) 1.4029 -0.001768 0.0051 1.4080 8. B(H 8,C 7) 1.0821 -0.000669 0.0013 1.0834 9. B(C 9,C 7) 1.3843 0.001376 -0.0027 1.3816 10. B(H 10,C 9) 1.0843 0.000123 -0.0002 1.0842 11. B(C 11,C 9) 1.3859 -0.000799 0.0007 1.3867 12. B(H 12,C 11) 1.0840 0.000309 -0.0006 1.0834 13. B(C 13,C 11) 1.3885 -0.000728 0.0009 1.3894 14. B(H 14,C 13) 1.0844 0.000280 -0.0005 1.0839 15. B(C 16,C 6) 1.4045 -0.001788 0.0055 1.4100 16. B(C 16,H 15) 1.0846 0.000022 0.0001 1.0847 17. B(C 16,C 13) 1.3795 0.001611 -0.0036 1.3759 18. A(C 1,C 0,H 5) 114.97 0.003250 -0.11 114.87 19. A(C 1,C 0,C 6) 122.10 0.000059 1.03 123.13 20. A(H 5,C 0,C 6) 106.52 -0.010603 2.50 109.02 21. A(C 0,C 1,H 2) 112.24 0.002648 -0.69 111.55 22. A(H 3,C 1,H 4) 106.51 -0.001630 0.43 106.94 23. A(C 0,C 1,H 3) 113.60 0.001382 -0.43 113.17 24. A(H 2,C 1,H 3) 106.77 -0.002696 0.83 107.60 25. A(H 2,C 1,H 4) 105.34 -0.002701 0.73 106.07 26. A(C 0,C 1,H 4) 111.84 0.002327 -0.69 111.14 27. A(C 7,C 6,C 16) 117.85 0.001700 -0.72 117.13 28. A(C 0,C 6,C 7) 123.20 -0.000320 0.38 123.58 29. A(C 0,C 6,C 16) 118.95 -0.001379 0.34 119.29 30. A(H 8,C 7,C 9) 119.19 -0.000251 0.06 119.25 31. A(C 6,C 7,C 9) 120.67 -0.001045 0.36 121.03 32. A(C 6,C 7,H 8) 120.14 0.001297 -0.43 119.71 33. A(C 7,C 9,C 11) 120.54 0.000129 0.03 120.57 34. A(C 7,C 9,H 10) 119.64 -0.000009 -0.02 119.62 35. A(H 10,C 9,C 11) 119.82 -0.000120 -0.01 119.81 36. A(H 12,C 11,C 13) 120.21 -0.000217 0.06 120.28 37. A(C 9,C 11,C 13) 119.60 0.000248 -0.11 119.50 38. A(C 9,C 11,H 12) 120.18 -0.000031 0.04 120.22 39. A(H 14,C 13,C 16) 119.82 0.000326 -0.10 119.73 40. A(C 11,C 13,C 16) 120.13 -0.000275 0.07 120.20 41. A(C 11,C 13,H 14) 120.05 -0.000051 0.02 120.07 42. A(C 13,C 16,H 15) 119.69 -0.000289 0.03 119.72 43. A(C 6,C 16,H 15) 119.11 0.001044 -0.39 118.72 44. A(C 6,C 16,C 13) 121.20 -0.000756 0.35 121.56 45. D(H 2,C 1,C 0,H 5) -53.83 -0.006923 2.43 -51.40 46. D(H 3,C 1,C 0,H 5) -175.08 -0.006401 2.16 -172.92 47. D(H 4,C 1,C 0,H 5) 64.32 -0.007000 2.42 66.74 48. D(H 3,C 1,C 0,C 6) 53.43 0.007142 -2.52 50.91 49. D(H 2,C 1,C 0,C 6) 174.68 0.006620 -2.24 172.43 50. D(H 4,C 1,C 0,C 6) -67.18 0.006543 -2.25 -69.43 51. D(C 7,C 6,C 0,C 1) -0.84 -0.000216 -6.19 -7.04 52. D(C 16,C 6,C 0,C 1) 179.20 -0.000306 -5.98 173.21 53. D(C 16,C 6,C 0,H 5) 44.29 0.007039 -9.03 35.26 54. D(C 7,C 6,C 0,H 5) -135.75 0.007128 -9.24 -145.00 55. D(C 9,C 7,C 6,C 16) -0.73 0.000101 -0.15 -0.88 56. D(H 8,C 7,C 6,C 16) -179.87 0.000016 -0.05 -179.91 57. D(H 8,C 7,C 6,C 0) 0.17 -0.000072 0.16 0.34 58. D(C 9,C 7,C 6,C 0) 179.31 0.000013 0.06 179.37 59. D(H 10,C 9,C 7,C 6) -179.15 -0.000149 0.21 -178.94 60. D(C 11,C 9,C 7,H 8) -180.00 0.000052 -0.07 -180.07 61. D(C 11,C 9,C 7,C 6) 0.86 -0.000045 0.03 0.89 62. D(H 10,C 9,C 7,H 8) -0.00 -0.000052 0.10 0.10 63. D(C 13,C 11,C 9,H 10) 179.58 0.000079 -0.11 179.48 64. D(C 13,C 11,C 9,C 7) -0.42 -0.000026 0.07 -0.35 65. D(H 12,C 11,C 9,H 10) -0.38 0.000073 -0.11 -0.49 66. D(H 12,C 11,C 9,C 7) 179.61 -0.000032 0.07 179.68 67. D(C 16,C 13,C 11,H 12) 179.84 0.000031 -0.04 179.80 68. D(C 16,C 13,C 11,C 9) -0.12 0.000025 -0.04 -0.16 69. D(H 14,C 13,C 11,H 12) -0.13 -0.000014 0.03 -0.10 70. D(H 14,C 13,C 11,C 9) 179.91 -0.000020 0.03 179.94 71. D(H 15,C 16,C 6,C 7) -179.69 -0.000007 0.03 -179.66 72. D(H 15,C 16,C 6,C 0) 0.28 0.000077 -0.18 0.10 73. D(C 13,C 16,C 6,C 7) 0.19 -0.000094 0.18 0.37 74. D(C 6,C 16,C 13,C 11) 0.24 0.000042 -0.09 0.15 75. D(C 13,C 16,C 6,C 0) -179.85 -0.000011 -0.03 -179.88 76. D(H 15,C 16,C 13,H 14) 0.08 -0.000000 -0.01 0.07 77. D(H 15,C 16,C 13,C 11) -179.89 -0.000045 0.06 -179.83 78. D(C 6,C 16,C 13,H 14) -179.79 0.000086 -0.16 -179.95 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.355398 0.366505 -0.501653 C 1.036788 0.801884 -0.131780 H 1.762366 0.001751 -0.289813 H 1.123712 1.126183 0.907477 H 1.368616 1.640861 -0.757439 H -0.443778 -0.074810 -1.495160 C -1.508135 1.159972 -0.246431 C -1.481437 2.355829 0.496242 H -0.543200 2.715253 0.901657 C -2.632001 3.092609 0.701557 H -2.582157 4.019093 1.262449 C -3.847207 2.658877 0.193686 H -4.746921 3.238454 0.362381 C -3.901746 1.476216 -0.533488 H -4.846891 1.127947 -0.933930 H -2.808565 -0.177164 -1.321302 C -2.757475 0.743560 -0.750192 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.671606 0.692594 -0.947987 1 C 6.0000 0 12.011 1.959246 1.515340 -0.249028 2 H 1.0000 0 1.008 3.330389 0.003308 -0.547667 3 H 1.0000 0 1.008 2.123507 2.128177 1.714884 4 H 1.0000 0 1.008 2.586309 3.100778 -1.431353 5 H 1.0000 0 1.008 -0.838620 -0.141371 -2.825442 6 C 6.0000 0 12.011 -2.849963 2.192030 -0.465687 7 C 6.0000 0 12.011 -2.799511 4.451872 0.937761 8 H 1.0000 0 1.008 -1.026499 5.131084 1.703885 9 C 6.0000 0 12.011 -4.973761 5.844185 1.325751 10 H 1.0000 0 1.008 -4.879569 7.594986 2.385682 11 C 6.0000 0 12.011 -7.270169 5.024550 0.366013 12 H 1.0000 0 1.008 -8.970381 6.119791 0.684800 13 C 6.0000 0 12.011 -7.373231 2.789644 -1.008147 14 H 1.0000 0 1.008 -9.159297 2.131512 -1.764873 15 H 1.0000 0 1.008 -5.307418 -0.334791 -2.496899 16 C 6.0000 0 12.011 -5.210872 1.405124 -1.417658 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504840115295 0.00000000 0.00000000 H 2 1 0 1.091627350841 111.54746896 0.00000000 H 2 1 3 1.092145203352 113.16794902 238.48368090 H 2 1 3 1.097926700428 111.13852143 118.14099919 H 1 2 3 1.090699771181 114.57690908 308.56773276 C 1 2 3 1.422508644552 122.97083006 172.46072450 C 7 1 2 1.407959460418 123.57569160 353.08931253 H 8 7 1 1.083437225819 119.70729895 0.33678992 C 8 7 1 1.381591775613 121.03378221 179.37482038 H 10 8 7 1.084184527927 119.62421673 181.05850163 C 10 8 7 1.386645146362 120.56954648 0.88685821 H 12 10 8 1.083444325151 120.22506145 179.68487574 C 12 10 8 1.389404138242 119.49440706 359.64802888 H 14 12 10 1.083948395148 120.07032737 179.93927234 H 14 12 10 2.132923003143 146.41013609 359.70544776 C 16 14 12 1.084669786208 34.07119785 0.26274432 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843735693246 0.00000000 0.00000000 H 2 1 0 2.062876733388 111.54746896 0.00000000 H 2 1 3 2.063855332810 113.16794902 238.48368090 H 2 1 3 2.074780778929 111.13852143 118.14099919 H 1 2 3 2.061123861863 114.57690908 308.56773276 C 1 2 3 2.688151761338 122.97083006 172.46072450 C 7 1 2 2.660657787854 123.57569160 353.08931253 H 8 7 1 2.047399640093 119.70729895 0.33678992 C 8 7 1 2.610830084786 121.03378221 179.37482038 H 10 8 7 2.048811836417 119.62421673 181.05850163 C 10 8 7 2.620379571555 120.56954648 0.88685821 H 12 10 8 2.047413055887 120.22506145 179.68487574 C 12 10 8 2.625593310614 119.49440706 359.64802888 H 14 12 10 2.048365610133 120.07032737 179.93927234 H 14 12 10 4.030640340682 146.41013609 359.70544776 C 16 14 12 2.049728841672 34.07119785 0.26274432 ************************************************************ * 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 ... 8.451e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18858 ( 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 ... 18858 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 81.46 (65.69%) Average number of basis functions per batch ... 199.26 (65.98%) Average number of large shells per batch ... 64.00 (78.56%) Average number of large basis fcns per batch ... 155.08 (77.83%) Maximum spatial batch extension ... 22.85, 18.65, 22.44 au Average spatial batch extension ... 0.41, 0.40, 0.38 au Time for grid setup = 0.073 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6992 ( 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 ... 6992 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 84.44 (68.09%) Average number of basis functions per batch ... 208.69 (69.10%) Average number of large shells per batch ... 67.88 (80.38%) Average number of large basis fcns per batch ... 165.38 (79.25%) Maximum spatial batch extension ... 17.91, 17.91, 21.37 au Average spatial batch extension ... 0.53, 0.54, 0.56 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8888 ( 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 ... 8888 Total number of batches ... 144 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.53 (66.55%) Average number of basis functions per batch ... 202.42 (67.03%) Average number of large shells per batch ... 65.84 (79.78%) Average number of large basis fcns per batch ... 160.37 (79.23%) Maximum spatial batch extension ... 13.86, 15.41, 23.32 au Average spatial batch extension ... 0.44, 0.48, 0.53 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16449 ( 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 ... 16449 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 81.68 (65.87%) Average number of basis functions per batch ... 200.32 (66.33%) Average number of large shells per batch ... 64.26 (78.68%) Average number of large basis fcns per batch ... 156.03 (77.89%) Maximum spatial batch extension ... 21.99, 17.58, 21.07 au Average spatial batch extension ... 0.43, 0.42, 0.41 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 = 0.280 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 526 GEPOL Volume ... 1001.1833 GEPOL Surface-area ... 564.1217 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 -309.6148991831 0.000000000000 0.00232435 0.00004414 0.0069410 0.012421777 1 -309.6161328984 -0.001233715285 0.00226866 0.00006883 0.0063205 0.011217416 2 -309.6181611922 -0.002028293834 0.00353119 0.00011071 0.0050038 0.009020044 3 -309.6205378490 -0.002376656798 0.00496687 0.00016756 0.0030105 0.005417540 *** 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 -309.62189504 -0.0013571874 0.000211 0.000211 0.000209 0.000007 *** Restarting incremental Fock matrix formation *** 5 -309.62189813 -0.0000030895 0.000112 0.000424 0.000479 0.000008 6 -309.62189808 0.0000000439 0.000156 0.000245 0.000068 0.000002 7 -309.62189862 -0.0000005382 0.000044 0.000201 0.000147 0.000003 8 -309.62189864 -0.0000000219 0.000043 0.000140 0.000030 0.000001 9 -309.62189868 -0.0000000348 0.000011 0.000043 0.000056 0.000001 10 -309.62189868 -0.0000000048 0.000004 0.000013 0.000011 0.000000 11 -309.62189868 0.0000000049 0.000003 0.000007 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73224 ( 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 0.4 sec Total number of grid points ... 73224 Total number of batches ... 1152 Average number of points per batch ... 63 Average number of grid points per atom ... 4307 Average number of shells per batch ... 76.76 (61.90%) Average number of basis functions per batch ... 186.48 (61.75%) Average number of large shells per batch ... 59.26 (77.20%) Average number of large basis fcns per batch ... 142.62 (76.48%) Maximum spatial batch extension ... 16.11, 18.35, 16.39 au Average spatial batch extension ... 0.26, 0.27, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000449489 Integrated number of electrons ... 56.999896801 Previous integrated no of electrons ... 56.994617876 Old exchange energy = -5.188349482 Eh New exchange energy = -5.188341449 Eh Exchange energy change after final integration = 0.000008032 Eh Total energy after final integration = -309.622340129 Eh Final COS-X integration done in = 2.988 sec Total Energy : -309.62234013 Eh -8425.25221 eV Last Energy change ... 4.4192e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.764393 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.014393 Total SCF time: 0 days 0 hours 0 min 30 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.622340129269 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : -0.012773077 -0.026195306 0.019183070 2 C : 0.008983621 0.007829831 -0.002314002 3 H : 0.001168475 0.001135009 0.000743410 4 H : 0.000880772 -0.000141579 0.000193602 5 H : 0.001630035 -0.000479872 0.000602923 6 H : -0.003312199 0.015102759 -0.006716507 7 C : 0.002106450 0.002590600 -0.010106067 8 C : 0.000400075 -0.000241947 -0.002670902 9 H : -0.000032033 0.000201905 0.000359077 10 C : -0.001716169 0.000035633 -0.000606737 11 H : -0.000140453 -0.000034946 0.000027223 12 C : 0.001512169 -0.001083546 -0.000300250 13 H : 0.000167512 -0.000090598 -0.000055690 14 C : 0.000410003 0.000707732 0.000272146 15 H : 0.000116216 0.000118558 0.000049875 16 H : -0.000239699 0.000217312 0.000068750 17 C : -0.000103581 -0.000126389 0.002435254 Difference to translation invariance: : -0.0009418829 -0.0004548436 0.0011651754 Norm of the cartesian gradient ... 0.0423171127 RMS gradient ... 0.0059255810 MAX gradient ... 0.0261953056 ------- TIMINGS ------- Total SCF gradient time ... 6.099 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.564 sec ( 9.2%) COSX gradient .... 3.038 sec ( 49.8%) XC gradient .... 1.687 sec ( 27.7%) CPCM gradient .... 0.308 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.622340129 Eh Current gradient norm .... 0.042317113 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 .... 0.888421136 Lowest eigenvalues of augmented Hessian: -0.006426025 0.004961519 0.017293030 0.024102489 0.024586852 Length of the computed step .... 0.516679835 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.006426 iter: 1 x= -0.010889 g= 39.654348 f(x)= 0.176958 iter: 2 x= -0.015620 g= 14.608257 f(x)= 0.069112 iter: 3 x= -0.018475 g= 7.207848 f(x)= 0.020584 iter: 4 x= -0.019074 g= 5.197742 f(x)= 0.003110 iter: 5 x= -0.019093 g= 4.886404 f(x)= 0.000095 iter: 6 x= -0.019093 g= 4.876812 f(x)= 0.000000 iter: 7 x= -0.019093 g= 4.876803 f(x)= 0.000000 iter: 8 x= -0.019093 g= 4.876803 f(x)= 0.000000 The output lambda is .... -0.019093 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0688380409 RMS(Int)= 0.7118341354 Iter 1: RMS(Cart)= 0.0035878080 RMS(Int)= 0.0028858122 Iter 2: RMS(Cart)= 0.0004368364 RMS(Int)= 0.0003725083 Iter 3: RMS(Cart)= 0.0000655954 RMS(Int)= 0.0000507004 Iter 4: RMS(Cart)= 0.0000081574 RMS(Int)= 0.0000079916 Iter 5: RMS(Cart)= 0.0000013117 RMS(Int)= 0.0000010055 Iter 6: RMS(Cart)= 0.0000001641 RMS(Int)= 0.0000001656 Iter 7: RMS(Cart)= 0.0000000266 RMS(Int)= 0.0000000203 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0052435523 0.0000050000 NO RMS gradient 0.0027454810 0.0001000000 NO MAX gradient 0.0141393295 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1564159166 0.0040000000 NO ........................................................ Max(Bonds) 0.0163 Max(Angles) 4.10 Max(Dihed) 8.96 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 1,C 0) 1.5048 0.014139 0.0163 1.5212 2. B(H 2,C 1) 1.0916 -0.000157 -0.0001 1.0916 3. B(H 3,C 1) 1.0921 0.000064 -0.0001 1.0920 4. B(H 4,C 1) 1.0979 -0.000010 -0.0006 1.0973 5. B(H 5,C 0) 1.0907 0.000352 -0.0023 1.0884 6. B(C 6,C 0) 1.4225 -0.003114 -0.0055 1.4170 7. B(C 7,C 6) 1.4080 -0.001064 0.0073 1.4153 8. B(H 8,C 7) 1.0834 0.000211 0.0005 1.0839 9. B(C 9,C 7) 1.3816 0.000280 -0.0032 1.3784 10. B(H 10,C 9) 1.0842 -0.000030 0.0000 1.0842 11. B(C 11,C 9) 1.3866 -0.001685 0.0033 1.3900 12. B(H 12,C 11) 1.0834 -0.000242 0.0003 1.0837 13. B(C 13,C 11) 1.3894 -0.001732 0.0037 1.3932 14. B(H 14,C 13) 1.0839 -0.000195 0.0003 1.0842 15. B(C 16,C 6) 1.4100 -0.000994 0.0078 1.4178 16. B(C 16,H 15) 1.0847 -0.000201 0.0007 1.0854 17. B(C 16,C 13) 1.3759 -0.001124 -0.0017 1.3742 18. A(C 1,C 0,H 5) 114.58 0.002088 -0.01 114.57 19. A(C 1,C 0,C 6) 122.97 0.000268 1.17 124.14 20. A(H 5,C 0,C 6) 108.87 -0.008276 4.10 112.98 21. A(C 0,C 1,H 2) 111.55 0.001903 -1.11 110.44 22. A(H 3,C 1,H 4) 106.94 -0.001067 0.63 107.57 23. A(C 0,C 1,H 3) 113.17 0.000576 -0.54 112.63 24. A(H 2,C 1,H 3) 107.61 -0.001530 1.18 108.79 25. A(H 2,C 1,H 4) 106.06 -0.001979 1.17 107.23 26. A(C 0,C 1,H 4) 111.14 0.001738 -1.08 110.06 27. A(C 7,C 6,C 16) 117.14 -0.000217 -0.72 116.42 28. A(C 0,C 6,C 7) 123.58 0.000575 0.28 123.85 29. A(C 0,C 6,C 16) 119.29 -0.000357 0.44 119.73 30. A(H 8,C 7,C 9) 119.25 -0.000161 0.10 119.36 31. A(C 6,C 7,C 9) 121.03 -0.000253 0.41 121.45 32. A(C 6,C 7,H 8) 119.71 0.000413 -0.52 119.19 33. A(C 7,C 9,C 11) 120.57 -0.000134 0.09 120.66 34. A(C 7,C 9,H 10) 119.62 0.000151 -0.07 119.55 35. A(H 10,C 9,C 11) 119.81 -0.000016 -0.02 119.78 36. A(H 12,C 11,C 13) 120.28 -0.000171 0.10 120.38 37. A(C 9,C 11,C 13) 119.49 0.000378 -0.20 119.29 38. A(C 9,C 11,H 12) 120.23 -0.000207 0.11 120.33 39. A(H 14,C 13,C 16) 119.73 0.000079 -0.12 119.61 40. A(C 11,C 13,C 16) 120.20 -0.000095 0.11 120.31 41. A(C 11,C 13,H 14) 120.07 0.000016 0.01 120.08 42. A(C 13,C 16,H 15) 119.72 -0.000375 0.10 119.82 43. A(C 6,C 16,H 15) 118.72 0.000055 -0.41 118.31 44. A(C 6,C 16,C 13) 121.56 0.000320 0.30 121.86 45. D(H 2,C 1,C 0,H 5) -51.43 -0.005862 4.04 -47.39 46. D(H 3,C 1,C 0,H 5) -172.95 -0.005695 3.72 -169.23 47. D(H 4,C 1,C 0,H 5) 66.71 -0.005974 4.07 70.78 48. D(H 3,C 1,C 0,C 6) 50.94 0.005806 -4.12 46.82 49. D(H 2,C 1,C 0,C 6) 172.46 0.005639 -3.80 168.66 50. D(H 4,C 1,C 0,C 6) -69.40 0.005527 -3.78 -73.17 51. D(C 7,C 6,C 0,C 1) -6.91 -0.000938 -2.98 -9.89 52. D(C 16,C 6,C 0,C 1) 173.34 -0.001052 -2.68 170.66 53. D(C 16,C 6,C 0,H 5) 35.13 0.006248 -8.67 26.46 54. D(C 7,C 6,C 0,H 5) -145.13 0.006362 -8.96 -154.09 55. D(C 9,C 7,C 6,C 16) -0.88 -0.000021 0.01 -0.86 56. D(H 8,C 7,C 6,C 16) -179.91 0.000030 -0.08 -180.00 57. D(H 8,C 7,C 6,C 0) 0.34 -0.000081 0.20 0.54 58. D(C 9,C 7,C 6,C 0) 179.37 -0.000132 0.30 179.67 59. D(H 10,C 9,C 7,C 6) -178.94 0.000016 0.00 -178.94 60. D(C 11,C 9,C 7,H 8) 179.93 0.000041 -0.10 179.83 61. D(C 11,C 9,C 7,C 6) 0.89 0.000087 -0.18 0.70 62. D(H 10,C 9,C 7,H 8) 0.10 -0.000029 0.09 0.19 63. D(C 13,C 11,C 9,H 10) 179.48 -0.000013 0.02 179.50 64. D(C 13,C 11,C 9,C 7) -0.35 -0.000084 0.20 -0.15 65. D(H 12,C 11,C 9,H 10) -0.49 -0.000008 0.01 -0.48 66. D(H 12,C 11,C 9,C 7) 179.68 -0.000079 0.19 179.87 67. D(C 16,C 13,C 11,H 12) 179.80 0.000014 -0.02 179.78 68. D(C 16,C 13,C 11,C 9) -0.16 0.000019 -0.04 -0.20 69. D(H 14,C 13,C 11,H 12) -0.10 -0.000017 0.05 -0.05 70. D(H 14,C 13,C 11,C 9) 179.94 -0.000011 0.03 179.97 71. D(H 15,C 16,C 6,C 7) -179.66 -0.000012 0.04 -179.62 72. D(H 15,C 16,C 6,C 0) 0.10 0.000096 -0.23 -0.12 73. D(C 13,C 16,C 6,C 7) 0.36 -0.000041 0.15 0.51 74. D(C 6,C 16,C 13,C 11) 0.15 0.000046 -0.14 0.00 75. D(C 13,C 16,C 6,C 0) -179.88 0.000068 -0.12 -180.00 76. D(H 15,C 16,C 13,H 14) 0.07 0.000047 -0.11 -0.04 77. D(H 15,C 16,C 13,C 11) -179.83 0.000017 -0.04 -179.87 78. D(C 6,C 16,C 13,H 14) -179.95 0.000076 -0.21 -180.17 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.353033 0.378918 -0.494896 C 1.063171 0.818558 -0.155696 H 1.755760 -0.019589 -0.252208 H 1.145467 1.228273 0.853172 H 1.393810 1.595488 -0.856555 H -0.431968 -0.198518 -1.414066 C -1.504857 1.165307 -0.244100 C -1.496045 2.353738 0.524378 H -0.561029 2.703011 0.947044 C -2.646180 3.084716 0.731653 H -2.600991 3.999914 1.311205 C -3.859191 2.663783 0.199315 H -4.760503 3.241550 0.367343 C -3.903569 1.491831 -0.552637 H -4.843038 1.151462 -0.973447 H -2.802257 -0.148080 -1.357550 C -2.758975 0.762658 -0.768694 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.667136 0.716052 -0.935217 1 C 6.0000 0 12.011 2.009102 1.546850 -0.294223 2 H 1.0000 0 1.008 3.317905 -0.037018 -0.476603 3 H 1.0000 0 1.008 2.164618 2.321100 1.612261 4 H 1.0000 0 1.008 2.633920 3.015036 -1.618654 5 H 1.0000 0 1.008 -0.816301 -0.375144 -2.672198 6 C 6.0000 0 12.011 -2.843768 2.202111 -0.461282 7 C 6.0000 0 12.011 -2.827116 4.447920 0.990931 8 H 1.0000 0 1.008 -1.060191 5.107950 1.789654 9 C 6.0000 0 12.011 -5.000555 5.829268 1.382623 10 H 1.0000 0 1.008 -4.915161 7.558742 2.477817 11 C 6.0000 0 12.011 -7.292814 5.033821 0.376650 12 H 1.0000 0 1.008 -8.996047 6.125643 0.694177 13 C 6.0000 0 12.011 -7.376676 2.819152 -1.044333 14 H 1.0000 0 1.008 -9.152016 2.175948 -1.839549 15 H 1.0000 0 1.008 -5.295498 -0.279831 -2.565397 16 C 6.0000 0 12.011 -5.213707 1.441215 -1.452621 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.521175064600 0.00000000 0.00000000 H 2 1 0 1.091551362522 110.43111170 0.00000000 H 2 1 3 1.091995313659 112.61953649 238.16864216 H 2 1 3 1.097335976243 110.04301014 118.17273755 H 1 2 3 1.088364857953 114.15324511 312.61005078 C 1 2 3 1.417040710235 123.84122688 168.64980269 C 7 1 2 1.415275350689 123.85147177 350.22730473 H 8 7 1 1.083924913755 119.18862451 0.53796164 C 8 7 1 1.378441475214 121.44965416 179.67164961 H 10 8 7 1.084209524476 119.55316356 181.05601432 C 10 8 7 1.389951128594 120.66213629 0.70111839 H 12 10 8 1.083702971729 120.33024028 179.87316862 C 12 10 8 1.393152106989 119.29285599 359.85149675 H 14 12 10 1.084220637979 120.07776811 179.97074004 H 14 12 10 2.133092096520 146.50706551 359.69311026 C 16 14 12 1.085388629828 33.98120434 0.20691294 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.874604273845 0.00000000 0.00000000 H 2 1 0 2.062733136275 110.43111170 0.00000000 H 2 1 3 2.063572082340 112.61953649 238.16864216 H 2 1 3 2.073664471999 110.04301014 118.17273755 H 1 2 3 2.056711515314 114.15324511 312.61005078 C 1 2 3 2.677818862962 123.84122688 168.64980269 C 7 1 2 2.674482816892 123.85147177 350.22730473 H 8 7 1 2.048321236732 119.18862451 0.53796164 C 8 7 1 2.604876879793 121.44965416 179.67164961 H 10 8 7 2.048859073049 119.55316356 181.05601432 C 10 8 7 2.626626972578 120.66213629 0.70111839 H 12 10 8 2.047901827084 120.33024028 179.87316862 C 12 10 8 2.632675945105 119.29285599 359.85149675 H 14 12 10 2.048880074525 120.07776811 179.97074004 H 14 12 10 4.030959880855 146.50706551 359.69311026 C 16 14 12 2.051087259247 33.98120434 0.20691294 ************************************************************ * 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 ... 8.584e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18863 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18863 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 81.80 (65.97%) Average number of basis functions per batch ... 200.15 (66.27%) Average number of large shells per batch ... 64.42 (78.76%) Average number of large basis fcns per batch ... 156.28 (78.08%) Maximum spatial batch extension ... 20.05, 16.66, 22.07 au Average spatial batch extension ... 0.38, 0.41, 0.41 au Time for grid setup = 0.075 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6995 ( 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 ... 6995 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.75 (67.54%) Average number of basis functions per batch ... 206.62 (68.42%) Average number of large shells per batch ... 66.25 (79.10%) Average number of large basis fcns per batch ... 160.62 (77.74%) Maximum spatial batch extension ... 13.16, 15.59, 14.00 au Average spatial batch extension ... 0.46, 0.48, 0.49 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8891 ( 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 ... 8891 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.25 (66.33%) Average number of basis functions per batch ... 201.95 (66.87%) Average number of large shells per batch ... 65.35 (79.45%) Average number of large basis fcns per batch ... 158.15 (78.31%) Maximum spatial batch extension ... 14.14, 13.10, 15.86 au Average spatial batch extension ... 0.46, 0.49, 0.52 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16454 ( 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 ... 16454 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 81.65 (65.84%) Average number of basis functions per batch ... 199.53 (66.07%) Average number of large shells per batch ... 64.47 (78.96%) Average number of large basis fcns per batch ... 156.88 (78.63%) Maximum spatial batch extension ... 18.98, 15.94, 24.87 au Average spatial batch extension ... 0.38, 0.41, 0.43 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 = 0.278 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 529 GEPOL Volume ... 1002.9414 GEPOL Surface-area ... 565.1798 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 -309.6211756541 0.000000000000 0.00117340 0.00002682 0.0060218 0.009903749 1 -309.6219566250 -0.000780970912 0.00274925 0.00005236 0.0054378 0.008950116 2 -309.6232616985 -0.001305073533 0.00450229 0.00008515 0.0043338 0.007177461 3 -309.6247713428 -0.001509644331 0.00708869 0.00012959 0.0026058 0.004310274 *** 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 -309.62563214 -0.0008608007 0.000187 0.000187 0.000175 0.000004 *** Restarting incremental Fock matrix formation *** 5 -309.62563330 -0.0000011563 0.000081 0.000399 0.000126 0.000003 6 -309.62563323 0.0000000660 0.000126 0.000212 0.000077 0.000001 7 -309.62563354 -0.0000003057 0.000034 0.000149 0.000042 0.000001 8 -309.62563355 -0.0000000064 0.000034 0.000090 0.000015 0.000000 9 -309.62563356 -0.0000000159 0.000005 0.000028 0.000010 0.000000 10 -309.62563356 0.0000000011 0.000003 0.000009 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73251 ( 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 0.4 sec Total number of grid points ... 73251 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4309 Average number of shells per batch ... 76.69 (61.85%) Average number of basis functions per batch ... 186.36 (61.71%) Average number of large shells per batch ... 59.40 (77.45%) Average number of large basis fcns per batch ... 143.01 (76.74%) Maximum spatial batch extension ... 16.03, 17.52, 15.22 au Average spatial batch extension ... 0.27, 0.27, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000253107 Integrated number of electrons ... 56.999870706 Previous integrated no of electrons ... 56.997765258 Old exchange energy = -5.186542721 Eh New exchange energy = -5.186535483 Eh Exchange energy change after final integration = 0.000007239 Eh Total energy after final integration = -309.625879430 Eh Final COS-X integration done in = 2.980 sec Total Energy : -309.62587943 Eh -8425.34852 eV Last Energy change ... -2.8876e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.765957 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015957 Total SCF time: 0 days 0 hours 0 min 28 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.625879429755 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : -0.019011804 -0.023538303 0.013897710 2 C : 0.019279922 0.009052759 -0.000164642 3 H : 0.000219193 -0.000430943 0.000152306 4 H : -0.000341524 0.000332595 0.000705612 5 H : 0.000166334 -0.000092341 -0.000018525 6 H : -0.000074351 0.010356225 -0.006342378 7 C : 0.005146657 0.001120339 -0.007376243 8 C : -0.003578221 0.003141356 -0.000126116 9 H : 0.000464592 -0.000169970 0.000219825 10 C : 0.001186104 0.000157890 0.000284240 11 H : -0.000052756 0.000038173 -0.000072099 12 C : -0.000198096 0.000586444 0.000373798 13 H : -0.000083247 0.000105700 -0.000045337 14 C : 0.000647967 -0.001695493 -0.001121792 15 H : 0.000030292 -0.000021460 -0.000108635 16 H : 0.000156732 -0.000171060 -0.000109727 17 C : -0.004978026 0.001282758 0.001616800 Difference to translation invariance: : -0.0010202321 0.0000546700 0.0017647963 Norm of the cartesian gradient ... 0.0430315377 RMS gradient ... 0.0060256205 MAX gradient ... 0.0235383025 ------- TIMINGS ------- Total SCF gradient time ... 6.102 sec One electron gradient .... 0.064 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.562 sec ( 9.2%) COSX gradient .... 3.013 sec ( 49.4%) XC gradient .... 1.693 sec ( 27.7%) CPCM gradient .... 0.307 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.297 sec ( 4.9%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.625879430 Eh Current gradient norm .... 0.043031538 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 .... 0.904568836 Lowest eigenvalues of augmented Hessian: -0.004550381 0.004670607 0.017302717 0.024087681 0.024567893 Length of the computed step .... 0.471304760 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.004550 iter: 1 x= -0.007960 g= 38.750547 f(x)= 0.132128 iter: 2 x= -0.011015 g= 15.676552 f(x)= 0.047897 iter: 3 x= -0.012353 g= 8.873540 f(x)= 0.011868 iter: 4 x= -0.012513 g= 7.229202 f(x)= 0.001157 iter: 5 x= -0.012515 g= 7.063988 f(x)= 0.000013 iter: 6 x= -0.012515 g= 7.062079 f(x)= 0.000000 iter: 7 x= -0.012515 g= 7.062079 f(x)= 0.000000 The output lambda is .... -0.012515 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0666414226 RMS(Int)= 1.0064364621 Iter 1: RMS(Cart)= 0.0035030748 RMS(Int)= 0.0027783399 Iter 2: RMS(Cart)= 0.0004359014 RMS(Int)= 0.0003837803 Iter 3: RMS(Cart)= 0.0000656701 RMS(Int)= 0.0000499950 Iter 4: RMS(Cart)= 0.0000082472 RMS(Int)= 0.0000081893 Iter 5: RMS(Cart)= 0.0000013115 RMS(Int)= 0.0000009985 Iter 6: RMS(Cart)= 0.0000001658 RMS(Int)= 0.0000001690 Iter 7: RMS(Cart)= 0.0000000266 RMS(Int)= 0.0000000202 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0035393005 0.0000050000 NO RMS gradient 0.0028599521 0.0001000000 NO MAX gradient 0.0208203470 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1661639551 0.0040000000 NO ........................................................ Max(Bonds) 0.0129 Max(Angles) 3.37 Max(Dihed) 9.52 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 1,C 0) 1.5212 0.020820 -0.0034 1.5178 2. B(H 2,C 1) 1.0916 0.000482 -0.0005 1.0910 3. B(H 3,C 1) 1.0920 0.000546 -0.0005 1.0915 4. B(H 4,C 1) 1.0973 0.000221 0.0000 1.0974 5. B(H 5,C 0) 1.0884 -0.000009 -0.0009 1.0875 6. B(C 6,C 0) 1.4170 0.001540 -0.0129 1.4041 7. B(C 7,C 6) 1.4153 0.002393 0.0021 1.4174 8. B(H 8,C 7) 1.0839 0.000456 -0.0003 1.0837 9. B(C 9,C 7) 1.3784 -0.000822 -0.0013 1.3772 10. B(H 10,C 9) 1.0842 -0.000052 0.0001 1.0843 11. B(C 11,C 9) 1.3900 0.000365 0.0017 1.3917 12. B(H 12,C 11) 1.0837 0.000049 -0.0001 1.0836 13. B(C 13,C 11) 1.3932 0.000901 0.0012 1.3943 14. B(H 14,C 13) 1.0842 -0.000002 0.0000 1.0842 15. B(C 16,C 6) 1.4178 0.003141 0.0016 1.4194 16. B(C 16,H 15) 1.0854 0.000241 -0.0002 1.0852 17. B(C 16,C 13) 1.3742 -0.001418 0.0003 1.3745 18. A(C 1,C 0,H 5) 114.15 -0.000583 0.58 114.73 19. A(C 1,C 0,C 6) 123.84 0.000397 0.58 124.42 20. A(H 5,C 0,C 6) 112.64 -0.003671 3.37 116.01 21. A(C 0,C 1,H 2) 110.43 0.000032 -0.76 109.67 22. A(H 3,C 1,H 4) 107.56 0.000103 0.37 107.93 23. A(C 0,C 1,H 3) 112.62 -0.000263 -0.32 112.30 24. A(H 2,C 1,H 3) 108.78 0.000230 0.73 109.52 25. A(H 2,C 1,H 4) 107.22 -0.000128 0.78 108.00 26. A(C 0,C 1,H 4) 110.04 0.000035 -0.71 109.33 27. A(C 7,C 6,C 16) 116.42 -0.002406 -0.09 116.32 28. A(C 0,C 6,C 7) 123.85 0.001583 -0.15 123.70 29. A(C 0,C 6,C 16) 119.73 0.000824 0.24 119.97 30. A(H 8,C 7,C 9) 119.36 -0.000209 0.10 119.45 31. A(C 6,C 7,C 9) 121.45 0.001148 0.07 121.52 32. A(C 6,C 7,H 8) 119.19 -0.000940 -0.17 119.02 33. A(C 7,C 9,C 11) 120.66 0.000035 0.07 120.73 34. A(C 7,C 9,H 10) 119.55 -0.000030 -0.04 119.51 35. A(H 10,C 9,C 11) 119.78 -0.000005 -0.02 119.76 36. A(H 12,C 11,C 13) 120.38 -0.000020 0.06 120.44 37. A(C 9,C 11,C 13) 119.29 0.000072 -0.13 119.16 38. A(C 9,C 11,H 12) 120.33 -0.000052 0.07 120.40 39. A(H 14,C 13,C 16) 119.61 -0.000089 -0.06 119.55 40. A(C 11,C 13,C 16) 120.31 -0.000059 0.10 120.41 41. A(C 11,C 13,H 14) 120.08 0.000148 -0.04 120.04 42. A(C 13,C 16,H 15) 119.82 -0.000408 0.14 119.97 43. A(C 6,C 16,H 15) 118.31 -0.000801 -0.14 118.18 44. A(C 6,C 16,C 13) 121.86 0.001209 -0.01 121.85 45. D(H 2,C 1,C 0,H 5) -47.39 -0.004032 3.82 -43.57 46. D(H 3,C 1,C 0,H 5) -169.22 -0.004167 3.66 -165.57 47. D(H 4,C 1,C 0,H 5) 70.78 -0.004148 3.89 74.67 48. D(H 3,C 1,C 0,C 6) 46.82 0.003787 -3.84 42.98 49. D(H 2,C 1,C 0,C 6) 168.65 0.003923 -3.67 164.98 50. D(H 4,C 1,C 0,C 6) -73.18 0.003807 -3.61 -76.79 51. D(C 7,C 6,C 0,C 1) -9.77 -0.001732 -2.81 -12.58 52. D(C 16,C 6,C 0,C 1) 170.78 -0.001787 -2.67 168.10 53. D(C 16,C 6,C 0,H 5) 26.34 0.005123 -9.39 16.95 54. D(C 7,C 6,C 0,H 5) -154.21 0.005178 -9.52 -163.73 55. D(C 9,C 7,C 6,C 16) -0.86 -0.000092 0.16 -0.70 56. D(H 8,C 7,C 6,C 16) -179.99 0.000021 -0.02 -180.01 57. D(H 8,C 7,C 6,C 0) 0.54 -0.000047 0.10 0.64 58. D(C 9,C 7,C 6,C 0) 179.67 -0.000161 0.28 179.95 59. D(H 10,C 9,C 7,C 6) -178.94 0.000129 -0.19 -179.14 60. D(C 11,C 9,C 7,H 8) 179.83 -0.000003 -0.01 179.83 61. D(C 11,C 9,C 7,C 6) 0.70 0.000116 -0.18 0.52 62. D(H 10,C 9,C 7,H 8) 0.19 0.000009 -0.02 0.17 63. D(C 13,C 11,C 9,H 10) 179.50 -0.000061 0.11 179.60 64. D(C 13,C 11,C 9,C 7) -0.15 -0.000049 0.09 -0.05 65. D(H 12,C 11,C 9,H 10) -0.48 -0.000038 0.05 -0.43 66. D(H 12,C 11,C 9,C 7) 179.87 -0.000025 0.04 179.91 67. D(C 16,C 13,C 11,H 12) 179.78 -0.000034 0.07 179.84 68. D(C 16,C 13,C 11,C 9) -0.20 -0.000010 0.01 -0.19 69. D(H 14,C 13,C 11,H 12) -0.05 -0.000020 0.04 -0.01 70. D(H 14,C 13,C 11,C 9) 179.97 0.000004 -0.01 179.96 71. D(H 15,C 16,C 6,C 7) -179.61 -0.000015 0.03 -179.59 72. D(H 15,C 16,C 6,C 0) -0.12 0.000056 -0.09 -0.21 73. D(C 13,C 16,C 6,C 7) 0.51 0.000029 -0.06 0.46 74. D(C 6,C 16,C 13,C 11) 0.01 0.000009 -0.03 -0.03 75. D(C 13,C 16,C 6,C 0) -180.00 0.000100 -0.17 -180.17 76. D(H 15,C 16,C 13,H 14) -0.04 0.000040 -0.09 -0.13 77. D(H 15,C 16,C 13,C 11) -179.87 0.000053 -0.11 -179.98 78. D(C 6,C 16,C 13,H 14) 179.83 -0.000005 -0.01 179.83 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.355034 0.391185 -0.489883 C 1.060695 0.842079 -0.179986 H 1.733683 -0.016206 -0.207190 H 1.135529 1.333367 0.791841 H 1.390396 1.555814 -0.945567 H -0.431255 -0.310362 -1.317300 C -1.499350 1.167024 -0.244441 C -1.497539 2.342835 0.546983 H -0.565724 2.679771 0.985759 C -2.647502 3.070760 0.757584 H -2.606047 3.973176 1.357261 C -3.857819 2.664335 0.203781 H -4.759637 3.240356 0.374118 C -3.895216 1.506474 -0.572207 H -4.830650 1.176425 -1.009958 H -2.787631 -0.121960 -1.395960 C -2.750330 0.777947 -0.790576 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.670916 0.739233 -0.925745 1 C 6.0000 0 12.011 2.004422 1.591299 -0.340123 2 H 1.0000 0 1.008 3.276187 -0.030625 -0.391531 3 H 1.0000 0 1.008 2.145839 2.519698 1.496363 4 H 1.0000 0 1.008 2.627467 2.940062 -1.786863 5 H 1.0000 0 1.008 -0.814953 -0.586499 -2.489337 6 C 6.0000 0 12.011 -2.833360 2.205356 -0.461927 7 C 6.0000 0 12.011 -2.829939 4.427316 1.033647 8 H 1.0000 0 1.008 -1.069064 5.064034 1.862815 9 C 6.0000 0 12.011 -5.003053 5.802896 1.431626 10 H 1.0000 0 1.008 -4.924715 7.508214 2.564852 11 C 6.0000 0 12.011 -7.290222 5.034864 0.385090 12 H 1.0000 0 1.008 -8.994410 6.123385 0.706980 13 C 6.0000 0 12.011 -7.360892 2.846823 -1.081314 14 H 1.0000 0 1.008 -9.128605 2.223121 -1.908544 15 H 1.0000 0 1.008 -5.267858 -0.230471 -2.637982 16 C 6.0000 0 12.011 -5.197370 1.470106 -1.493972 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.517770749258 0.00000000 0.00000000 H 2 1 0 1.091011885575 109.66860113 0.00000000 H 2 1 3 1.091518072213 112.29983178 237.99777766 H 2 1 3 1.097376349191 109.33062633 118.23352463 H 1 2 3 1.087473327102 114.35436206 316.47778624 C 1 2 3 1.404146239475 124.07856016 164.93475574 C 7 1 2 1.417351504620 123.70632046 347.46107175 H 8 7 1 1.083665060084 119.02059161 0.64047324 C 8 7 1 1.377186314840 121.52069185 179.95060024 H 10 8 7 1.084289959405 119.50845040 180.86190267 C 10 8 7 1.391670842413 120.72918375 0.51957738 H 12 10 8 1.083554167067 120.39865862 179.91164501 C 12 10 8 1.394345295739 119.16327603 359.94449517 H 14 12 10 1.084248132694 120.04006307 179.95860924 H 14 12 10 2.134739510381 146.54145843 359.79638790 C 16 14 12 1.085224983347 33.90243494 0.02908091 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.868171050173 0.00000000 0.00000000 H 2 1 0 2.061713672589 109.66860113 0.00000000 H 2 1 3 2.062670226708 112.29983178 237.99777766 H 2 1 3 2.073740765814 109.33062633 118.23352463 H 1 2 3 2.055026766167 114.35436206 316.47778624 C 1 2 3 2.653451844583 124.07856016 164.93475574 C 7 1 2 2.678406179233 123.70632046 347.46107175 H 8 7 1 2.047830184458 119.02059161 0.64047324 C 8 7 1 2.602504970432 121.52069185 179.95060024 H 10 8 7 2.049011073035 119.50845040 180.86190267 C 10 8 7 2.629876760724 120.72918375 0.51957738 H 12 10 8 2.047620627026 120.39865862 179.91164501 C 12 10 8 2.634930745067 119.16327603 359.94449517 H 14 12 10 2.048932032008 120.04006307 179.95860924 H 14 12 10 4.034073041882 146.54145843 359.79638790 C 16 14 12 2.050778012215 33.90243494 0.02908091 ************************************************************ * 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 ... 8.617e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18855 ( 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 ... 18855 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 82.15 (66.25%) Average number of basis functions per batch ... 201.18 (66.62%) Average number of large shells per batch ... 65.28 (79.46%) Average number of large basis fcns per batch ... 158.62 (78.84%) Maximum spatial batch extension ... 18.78, 16.66, 26.19 au Average spatial batch extension ... 0.37, 0.38, 0.40 au Time for grid setup = 0.077 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6985 ( 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 ... 6985 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.69 (67.49%) Average number of basis functions per batch ... 205.31 (67.98%) Average number of large shells per batch ... 66.31 (79.24%) Average number of large basis fcns per batch ... 161.31 (78.57%) Maximum spatial batch extension ... 13.16, 11.93, 13.82 au Average spatial batch extension ... 0.46, 0.48, 0.52 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8873 ( 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 ... 8873 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 522 Average number of shells per batch ... 83.40 (67.26%) Average number of basis functions per batch ... 205.30 (67.98%) Average number of large shells per batch ... 66.10 (79.26%) Average number of large basis fcns per batch ... 160.10 (77.98%) Maximum spatial batch extension ... 16.15, 13.12, 17.97 au Average spatial batch extension ... 0.50, 0.49, 0.53 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16443 ( 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 ... 16443 Total number of batches ... 266 Average number of points per batch ... 61 Average number of grid points per atom ... 967 Average number of shells per batch ... 82.51 (66.54%) Average number of basis functions per batch ... 202.29 (66.98%) Average number of large shells per batch ... 65.57 (79.47%) Average number of large basis fcns per batch ... 159.46 (78.83%) Maximum spatial batch extension ... 18.98, 15.94, 24.82 au Average spatial batch extension ... 0.40, 0.42, 0.44 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 = 0.272 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 528 GEPOL Volume ... 1002.1652 GEPOL Surface-area ... 564.3514 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 -309.6243334383 0.000000000000 0.00126316 0.00002954 0.0057228 0.009480273 1 -309.6250700152 -0.000736576993 0.00292079 0.00005137 0.0051804 0.008569206 2 -309.6263050657 -0.001235050503 0.00470973 0.00008236 0.0041645 0.006867576 3 -309.6277304296 -0.001425363821 0.00716080 0.00012499 0.0024994 0.004122816 *** 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 -309.62853990 -0.0008094709 0.000185 0.000185 0.000214 0.000003 *** Restarting incremental Fock matrix formation *** 5 -309.62854017 -0.0000002739 0.000100 0.000437 0.000199 0.000003 6 -309.62854006 0.0000001115 0.000146 0.000249 0.000043 0.000001 7 -309.62854034 -0.0000002806 0.000020 0.000097 0.000059 0.000001 8 -309.62854034 0.0000000005 0.000026 0.000064 0.000015 0.000000 9 -309.62854036 -0.0000000143 0.000004 0.000024 0.000015 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73250 ( 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 0.4 sec Total number of grid points ... 73250 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4309 Average number of shells per batch ... 76.84 (61.97%) Average number of basis functions per batch ... 186.66 (61.81%) Average number of large shells per batch ... 59.66 (77.65%) Average number of large basis fcns per batch ... 143.55 (76.91%) Maximum spatial batch extension ... 15.14, 17.50, 15.17 au Average spatial batch extension ... 0.26, 0.27, 0.27 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000084648 Integrated number of electrons ... 56.999867281 Previous integrated no of electrons ... 57.000744143 Old exchange energy = -5.187096171 Eh New exchange energy = -5.187092568 Eh Exchange energy change after final integration = 0.000003604 Eh Total energy after final integration = -309.628621404 Eh Final COS-X integration done in = 2.960 sec Total Energy : -309.62862140 Eh -8425.42313 eV Last Energy change ... -2.4254e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.766822 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.016822 Total SCF time: 0 days 0 hours 0 min 26 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.628621403815 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : -0.022472570 -0.016745613 0.011665875 2 C : 0.020266609 0.009468738 0.000200001 3 H : -0.001288860 -0.001510216 -0.000182879 4 H : -0.001380679 0.000509169 0.000763085 5 H : -0.001145833 0.000110227 -0.000624039 6 H : 0.001758464 0.006150016 -0.005300226 7 C : 0.008803629 -0.000520267 -0.005747215 8 C : -0.003736254 0.002175489 0.000808595 9 H : 0.000636381 -0.000497915 -0.000017321 10 C : 0.001706595 0.000117157 0.000490636 11 H : 0.000001734 0.000070762 -0.000116920 12 C : -0.001059428 0.001082188 0.000546280 13 H : -0.000072926 0.000093955 -0.000065123 14 C : 0.000267172 -0.001524116 -0.001096355 15 H : 0.000069014 -0.000051762 -0.000077397 16 H : 0.000398399 -0.000154839 -0.000012533 17 C : -0.003746678 0.001315029 0.000486886 Difference to translation invariance: : -0.0009952321 0.0000880019 0.0017213494 Norm of the cartesian gradient ... 0.0406915089 RMS gradient ... 0.0056979509 MAX gradient ... 0.0224725697 ------- TIMINGS ------- Total SCF gradient time ... 6.094 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.127 sec ( 2.1%) RI-J Coulomb gradient .... 0.567 sec ( 9.3%) COSX gradient .... 3.010 sec ( 49.4%) XC gradient .... 1.692 sec ( 27.8%) CPCM gradient .... 0.309 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.628621404 Eh Current gradient norm .... 0.040691509 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 .... 0.931064680 Lowest eigenvalues of augmented Hessian: -0.003809478 0.005148759 0.017281582 0.019340646 0.024126303 Length of the computed step .... 0.391867691 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003809 iter: 1 x= -0.007624 g= 16.664186 f(x)= 0.063560 iter: 2 x= -0.009421 g= 9.148424 f(x)= 0.016443 iter: 3 x= -0.009672 g= 7.233711 f(x)= 0.001816 iter: 4 x= -0.009676 g= 7.012375 f(x)= 0.000028 iter: 5 x= -0.009676 g= 7.008934 f(x)= 0.000000 iter: 6 x= -0.009676 g= 7.008933 f(x)= 0.000000 The output lambda is .... -0.009676 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0431737124 RMS(Int)= 1.2317802225 Iter 1: RMS(Cart)= 0.0031262167 RMS(Int)= 0.0016793545 Iter 2: RMS(Cart)= 0.0002278081 RMS(Int)= 0.0002021626 Iter 3: RMS(Cart)= 0.0000310035 RMS(Int)= 0.0000185364 Iter 4: RMS(Cart)= 0.0000031164 RMS(Int)= 0.0000025486 Iter 5: RMS(Cart)= 0.0000003857 RMS(Int)= 0.0000002333 Iter 6: RMS(Cart)= 0.0000000389 RMS(Int)= 0.0000000314 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0027419741 0.0000050000 NO RMS gradient 0.0024563355 0.0001000000 NO MAX gradient 0.0180520995 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1138176233 0.0040000000 NO ........................................................ Max(Bonds) 0.0140 Max(Angles) 3.44 Max(Dihed) 6.52 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 1,C 0) 1.5178 0.018052 -0.0140 1.5038 2. B(H 2,C 1) 1.0910 0.000409 -0.0003 1.0907 3. B(H 3,C 1) 1.0915 0.000635 -0.0006 1.0909 4. B(H 4,C 1) 1.0974 0.000375 0.0000 1.0974 5. B(H 5,C 0) 1.0875 0.000044 -0.0010 1.0865 6. B(C 6,C 0) 1.4041 -0.003098 0.0030 1.4071 7. B(C 7,C 6) 1.4174 0.001666 0.0022 1.4195 8. B(H 8,C 7) 1.0837 0.000406 -0.0003 1.0834 9. B(C 9,C 7) 1.3772 -0.000792 -0.0013 1.3759 10. B(H 10,C 9) 1.0843 -0.000052 0.0001 1.0844 11. B(C 11,C 9) 1.3917 0.000973 0.0011 1.3928 12. B(H 12,C 11) 1.0836 0.000032 -0.0005 1.0831 13. B(C 13,C 11) 1.3943 0.001474 -0.0001 1.3943 14. B(H 14,C 13) 1.0842 -0.000034 -0.0001 1.0841 15. B(C 16,C 6) 1.4194 0.002411 0.0009 1.4202 16. B(C 16,H 15) 1.0852 0.000169 -0.0004 1.0848 17. B(C 16,C 13) 1.3745 -0.000544 -0.0004 1.3740 18. A(C 1,C 0,H 5) 114.35 -0.001202 1.01 115.36 19. A(C 1,C 0,C 6) 124.08 -0.002344 1.06 125.14 20. A(H 5,C 0,C 6) 115.62 0.000891 3.44 119.05 21. A(C 0,C 1,H 2) 109.67 -0.002088 -0.51 109.16 22. A(H 3,C 1,H 4) 107.93 0.001197 0.18 108.11 23. A(C 0,C 1,H 3) 112.30 -0.000983 -0.20 112.10 24. A(H 2,C 1,H 3) 109.51 0.001835 0.53 110.04 25. A(H 2,C 1,H 4) 108.00 0.001631 0.57 108.57 26. A(C 0,C 1,H 4) 109.33 -0.001439 -0.58 108.75 27. A(C 7,C 6,C 16) 116.32 -0.001929 0.01 116.33 28. A(C 0,C 6,C 7) 123.71 0.000798 -0.19 123.52 29. A(C 0,C 6,C 16) 119.97 0.001131 0.18 120.15 30. A(H 8,C 7,C 9) 119.46 0.000136 0.05 119.51 31. A(C 6,C 7,C 9) 121.52 0.001340 -0.05 121.47 32. A(C 6,C 7,H 8) 119.02 -0.001478 -0.00 119.02 33. A(C 7,C 9,C 11) 120.73 -0.000008 0.08 120.81 34. A(C 7,C 9,H 10) 119.51 -0.000048 -0.04 119.47 35. A(H 10,C 9,C 11) 119.76 0.000056 -0.04 119.73 36. A(H 12,C 11,C 13) 120.44 0.000167 0.05 120.48 37. A(C 9,C 11,C 13) 119.16 -0.000343 -0.08 119.08 38. A(C 9,C 11,H 12) 120.40 0.000176 0.03 120.43 39. A(H 14,C 13,C 16) 119.55 -0.000152 -0.06 119.49 40. A(C 11,C 13,C 16) 120.41 0.000000 0.12 120.53 41. A(C 11,C 13,H 14) 120.04 0.000152 -0.06 119.98 42. A(C 13,C 16,H 15) 119.97 -0.000019 0.15 120.11 43. A(C 6,C 16,H 15) 118.18 -0.000919 -0.07 118.11 44. A(C 6,C 16,C 13) 121.85 0.000938 -0.07 121.78 45. D(H 2,C 1,C 0,H 5) -43.52 -0.002860 5.35 -38.17 46. D(H 3,C 1,C 0,H 5) -165.52 -0.003059 5.17 -160.35 47. D(H 4,C 1,C 0,H 5) 74.71 -0.002965 5.44 80.16 48. D(H 3,C 1,C 0,C 6) 42.93 0.002569 -5.34 37.60 49. D(H 2,C 1,C 0,C 6) 164.93 0.002768 -5.16 159.77 50. D(H 4,C 1,C 0,C 6) -76.83 0.002663 -5.07 -81.90 51. D(C 7,C 6,C 0,C 1) -12.54 -0.002681 3.65 -8.89 52. D(C 16,C 6,C 0,C 1) 168.14 -0.002723 3.82 171.95 53. D(C 16,C 6,C 0,H 5) 16.92 0.003514 -6.36 10.56 54. D(C 7,C 6,C 0,H 5) -163.76 0.003556 -6.52 -170.28 55. D(C 9,C 7,C 6,C 16) -0.70 -0.000128 0.28 -0.42 56. D(H 8,C 7,C 6,C 16) 179.99 0.000040 -0.11 179.88 57. D(H 8,C 7,C 6,C 0) 0.64 -0.000019 0.05 0.69 58. D(C 9,C 7,C 6,C 0) 179.95 -0.000187 0.44 180.39 59. D(H 10,C 9,C 7,C 6) -179.14 0.000193 -0.42 -179.55 60. D(C 11,C 9,C 7,H 8) 179.83 -0.000037 0.07 179.89 61. D(C 11,C 9,C 7,C 6) 0.52 0.000142 -0.32 0.20 62. D(H 10,C 9,C 7,H 8) 0.17 0.000013 -0.03 0.14 63. D(C 13,C 11,C 9,H 10) 179.60 -0.000098 0.22 179.82 64. D(C 13,C 11,C 9,C 7) -0.06 -0.000047 0.13 0.07 65. D(H 12,C 11,C 9,H 10) -0.43 -0.000059 0.10 -0.33 66. D(H 12,C 11,C 9,C 7) 179.91 -0.000008 0.00 179.92 67. D(C 16,C 13,C 11,H 12) 179.84 -0.000074 0.22 180.06 68. D(C 16,C 13,C 11,C 9) -0.19 -0.000034 0.09 -0.09 69. D(H 14,C 13,C 11,H 12) -0.01 -0.000044 0.14 0.13 70. D(H 14,C 13,C 11,C 9) 179.96 -0.000005 0.02 179.98 71. D(H 15,C 16,C 6,C 7) -179.59 0.000012 -0.03 -179.62 72. D(H 15,C 16,C 6,C 0) -0.21 0.000067 -0.18 -0.40 73. D(C 13,C 16,C 6,C 7) 0.46 0.000040 -0.06 0.40 74. D(C 6,C 16,C 13,C 11) -0.03 0.000030 -0.12 -0.15 75. D(C 13,C 16,C 6,C 0) 179.83 0.000095 -0.22 179.62 76. D(H 15,C 16,C 13,H 14) -0.13 0.000029 -0.08 -0.21 77. D(H 15,C 16,C 13,C 11) -179.98 0.000058 -0.16 -180.14 78. D(C 6,C 16,C 13,H 14) 179.83 0.000001 -0.05 179.78 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.341863 0.425952 -0.540660 C 1.056792 0.841208 -0.176426 H 1.697927 -0.040898 -0.154236 H 1.095073 1.355418 0.784949 H 1.432864 1.527607 -0.945649 H -0.401968 -0.359162 -1.289252 C -1.494578 1.188674 -0.276960 C -1.493013 2.359682 0.525358 H -0.558917 2.701281 0.954811 C -2.647566 3.069573 0.762317 H -2.607770 3.963850 1.374319 C -3.862778 2.656084 0.221890 H -4.768204 3.218767 0.413465 C -3.897874 1.506385 -0.566110 H -4.836014 1.171166 -0.993775 H -2.785507 -0.103684 -1.421031 C -2.750034 0.791118 -0.808750 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.646028 0.804932 -1.021700 1 C 6.0000 0 12.011 1.997048 1.589652 -0.333396 2 H 1.0000 0 1.008 3.208617 -0.077286 -0.291464 3 H 1.0000 0 1.008 2.069389 2.561369 1.483339 4 H 1.0000 0 1.008 2.707720 2.886760 -1.787018 5 H 1.0000 0 1.008 -0.759609 -0.678718 -2.436334 6 C 6.0000 0 12.011 -2.824342 2.246268 -0.523379 7 C 6.0000 0 12.011 -2.821386 4.459152 0.992782 8 H 1.0000 0 1.008 -1.056199 5.104681 1.804332 9 C 6.0000 0 12.011 -5.003174 5.800652 1.440571 10 H 1.0000 0 1.008 -4.927972 7.490591 2.597086 11 C 6.0000 0 12.011 -7.299593 5.019271 0.419311 12 H 1.0000 0 1.008 -9.010599 6.082589 0.781336 13 C 6.0000 0 12.011 -7.365914 2.846655 -1.069792 14 H 1.0000 0 1.008 -9.138742 2.213183 -1.877963 15 H 1.0000 0 1.008 -5.263846 -0.195935 -2.685360 16 C 6.0000 0 12.011 -5.196812 1.494996 -1.528316 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503775581606 0.00000000 0.00000000 H 2 1 0 1.090713987966 109.16693498 0.00000000 H 2 1 3 1.090926103667 112.10144593 237.81340661 H 2 1 3 1.097396950661 108.76454402 118.32038351 H 1 2 3 1.086465043900 114.70157181 321.87757695 C 1 2 3 1.407136368875 124.53126269 159.73367051 C 7 1 2 1.419498416615 123.51605503 351.18564282 H 8 7 1 1.083354285035 119.02068675 0.69128238 C 8 7 1 1.375895256482 121.46961787 180.39028645 H 10 8 7 1.084371259852 119.46588573 180.44595192 C 10 8 7 1.392758482126 120.80740125 0.19720087 H 12 10 8 1.083101418306 120.43246311 179.91592614 C 12 10 8 1.394268061186 119.08274317 0.07073466 H 14 12 10 1.084147887966 119.97940987 179.97965536 H 14 12 10 2.135549687336 146.59826376 0.00000000 C 16 14 12 1.084812314518 33.81913819 359.78665608 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.841724016114 0.00000000 0.00000000 H 2 1 0 2.061150727694 109.16693498 0.00000000 H 2 1 3 2.061551568277 112.10144593 237.81340661 H 2 1 3 2.073779696949 108.76454402 118.32038351 H 1 2 3 2.053121387049 114.70157181 321.87757695 C 1 2 3 2.659102370253 124.53126269 159.73367051 C 7 1 2 2.682463254937 123.51605503 351.18564282 H 8 7 1 2.047242904727 119.02068675 0.69128238 C 8 7 1 2.600065223712 121.46961787 180.39028645 H 10 8 7 2.049164708615 119.46588573 180.44595192 C 10 8 7 2.631932101914 120.80740125 0.19720087 H 12 10 8 2.046765055860 120.43246311 179.91592614 C 12 10 8 2.634784792916 119.08274317 0.07073466 H 14 12 10 2.048742596924 119.97940987 179.97965536 H 14 12 10 4.035604054447 146.59826376 0.00000000 C 16 14 12 2.049998181143 33.81913819 359.78665608 ************************************************************ * 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 ... 8.636e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18850 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18850 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1109 Average number of shells per batch ... 81.46 (65.69%) Average number of basis functions per batch ... 199.10 (65.93%) Average number of large shells per batch ... 64.41 (79.07%) Average number of large basis fcns per batch ... 156.36 (78.53%) Maximum spatial batch extension ... 18.84, 15.98, 23.12 au Average spatial batch extension ... 0.38, 0.40, 0.40 au Time for grid setup = 0.073 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6988 ( 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 ... 6988 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 84.00 (67.74%) Average number of basis functions per batch ... 207.62 (68.75%) Average number of large shells per batch ... 67.50 (80.36%) Average number of large basis fcns per batch ... 165.00 (79.47%) Maximum spatial batch extension ... 15.16, 11.78, 14.23 au Average spatial batch extension ... 0.50, 0.46, 0.51 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8875 ( 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 ... 8875 Total number of batches ... 144 Average number of points per batch ... 61 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.84 (66.81%) Average number of basis functions per batch ... 203.16 (67.27%) Average number of large shells per batch ... 65.53 (79.10%) Average number of large basis fcns per batch ... 159.00 (78.26%) Maximum spatial batch extension ... 16.13, 13.17, 18.07 au Average spatial batch extension ... 0.47, 0.47, 0.52 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16456 ( 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 ... 16456 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 968 Average number of shells per batch ... 82.11 (66.22%) Average number of basis functions per batch ... 200.74 (66.47%) Average number of large shells per batch ... 65.31 (79.54%) Average number of large basis fcns per batch ... 159.14 (79.28%) Maximum spatial batch extension ... 18.27, 15.94, 24.92 au Average spatial batch extension ... 0.41, 0.41, 0.45 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 = 0.273 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 523 GEPOL Volume ... 1001.9261 GEPOL Surface-area ... 564.3474 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 -309.6280136408 0.000000000000 0.00094970 0.00002215 0.0046031 0.008072310 1 -309.6285009856 -0.000487344799 0.00245988 0.00004052 0.0041589 0.007293080 2 -309.6293090826 -0.000808096966 0.00414750 0.00006514 0.0033275 0.005845510 3 -309.6302390268 -0.000929944232 0.00635459 0.00010047 0.0019940 0.003511421 *** 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 -309.63076686 -0.0005278350 0.000125 0.000125 0.000255 0.000004 *** Restarting incremental Fock matrix formation *** 5 -309.63076717 -0.0000003100 0.000035 0.000150 0.000095 0.000002 6 -309.63076716 0.0000000151 0.000049 0.000093 0.000021 0.000001 7 -309.63076722 -0.0000000589 0.000011 0.000037 0.000017 0.000000 8 -309.63076721 0.0000000022 0.000011 0.000022 0.000005 0.000000 9 -309.63076722 -0.0000000036 0.000003 0.000015 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73288 ( 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 0.4 sec Total number of grid points ... 73288 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4311 Average number of shells per batch ... 76.87 (61.99%) Average number of basis functions per batch ... 186.45 (61.74%) Average number of large shells per batch ... 59.71 (77.67%) Average number of large basis fcns per batch ... 143.71 (77.08%) Maximum spatial batch extension ... 15.73, 17.57, 15.27 au Average spatial batch extension ... 0.27, 0.27, 0.28 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000099930 Integrated number of electrons ... 56.999986518 Previous integrated no of electrons ... 57.000863098 Old exchange energy = -5.187480073 Eh New exchange energy = -5.187485062 Eh Exchange energy change after final integration = -0.000004989 Eh Total energy after final integration = -309.630872138 Eh Final COS-X integration done in = 3.011 sec Total Energy : -309.63087214 Eh -8425.48437 eV Last Energy change ... -1.8825e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.766914 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.016914 Total SCF time: 0 days 0 hours 0 min 26 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.630872137527 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : -0.014069456 -0.012616754 0.003976848 2 C : 0.017403929 0.006734958 0.002237067 3 H : -0.002550360 -0.002276178 -0.000302078 4 H : -0.002352066 0.000468555 0.000475998 5 H : -0.003022840 0.000131397 -0.001152018 6 H : 0.004242507 0.002473441 -0.003092500 7 C : 0.005141403 0.002081407 -0.002499494 8 C : -0.004209040 0.003363096 0.001939442 9 H : 0.000602625 -0.000674660 -0.000066441 10 C : 0.002781339 -0.000293102 0.000484645 11 H : 0.000002632 0.000021137 -0.000052480 12 C : -0.002009917 0.001096765 0.000346652 13 H : 0.000102841 -0.000057308 -0.000074963 14 C : 0.000778317 -0.001399311 -0.000908599 15 H : 0.000194895 0.000023706 -0.000072187 16 H : 0.000615722 0.000024910 0.000142779 17 C : -0.004678807 0.001048851 0.000207202 Difference to translation invariance: : -0.0010262780 0.0001509106 0.0015898724 Norm of the cartesian gradient ... 0.0299843210 RMS gradient ... 0.0041986448 MAX gradient ... 0.0174039287 ------- TIMINGS ------- Total SCF gradient time ... 6.125 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.125 sec ( 2.0%) RI-J Coulomb gradient .... 0.562 sec ( 9.2%) COSX gradient .... 3.033 sec ( 49.5%) XC gradient .... 1.692 sec ( 27.6%) CPCM gradient .... 0.308 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.630872138 Eh Current gradient norm .... 0.029984321 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 .... 0.959300298 Lowest eigenvalues of augmented Hessian: -0.002191971 0.005360448 0.016778722 0.017661153 0.024149651 Length of the computed step .... 0.294368637 The final length of the internal step .... 0.294368637 Converting the step to cartesian space: Initial RMS(Int)= 0.0333306847 Transforming coordinates: Iter 0: RMS(Cart)= 0.0491815440 RMS(Int)= 1.2314938815 Iter 1: RMS(Cart)= 0.0030544606 RMS(Int)= 0.0019897964 Iter 2: RMS(Cart)= 0.0003040779 RMS(Int)= 0.0002833646 Iter 3: RMS(Cart)= 0.0000445734 RMS(Int)= 0.0000300725 Iter 4: RMS(Cart)= 0.0000047485 RMS(Int)= 0.0000047392 Iter 5: RMS(Cart)= 0.0000007185 RMS(Int)= 0.0000004859 Iter 6: RMS(Cart)= 0.0000000761 RMS(Int)= 0.0000000768 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0022507337 0.0000050000 NO RMS gradient 0.0019232436 0.0001000000 NO MAX gradient 0.0106140412 0.0003000000 NO RMS step 0.0333306847 0.0020000000 NO MAX step 0.1700799472 0.0040000000 NO ........................................................ Max(Bonds) 0.0267 Max(Angles) 1.34 Max(Dihed) 9.74 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 1,C 0) 1.5038 0.010614 -0.0267 1.4771 2. B(H 2,C 1) 1.0907 0.000343 -0.0002 1.0905 3. B(H 3,C 1) 1.0909 0.000394 -0.0006 1.0903 4. B(H 4,C 1) 1.0974 0.000047 0.0010 1.0984 5. B(H 5,C 0) 1.0865 0.000195 -0.0007 1.0858 6. B(C 6,C 0) 1.4071 0.002507 -0.0043 1.4028 7. B(C 7,C 6) 1.4195 0.002606 -0.0032 1.4163 8. B(H 8,C 7) 1.0834 0.000304 -0.0009 1.0824 9. B(C 9,C 7) 1.3759 -0.001562 0.0018 1.3777 10. B(H 10,C 9) 1.0844 -0.000058 0.0002 1.0845 11. B(C 11,C 9) 1.3928 0.001517 -0.0010 1.3918 12. B(H 12,C 11) 1.0831 -0.000200 0.0002 1.0833 13. B(C 13,C 11) 1.3943 0.001396 -0.0017 1.3925 14. B(H 14,C 13) 1.0841 -0.000171 0.0004 1.0845 15. B(C 16,C 6) 1.4202 0.002666 -0.0042 1.4160 16. B(C 16,H 15) 1.0848 -0.000075 -0.0001 1.0847 17. B(C 16,C 13) 1.3741 -0.000778 0.0017 1.3758 18. A(C 1,C 0,H 5) 114.70 -0.002528 1.34 116.04 19. A(C 1,C 0,C 6) 124.53 -0.003743 0.86 125.39 20. A(H 5,C 0,C 6) 118.39 0.005259 0.32 118.71 21. A(C 0,C 1,H 2) 109.17 -0.003490 0.58 109.74 22. A(H 3,C 1,H 4) 108.11 0.002482 -0.61 107.50 23. A(C 0,C 1,H 3) 112.10 -0.001664 0.39 112.49 24. A(H 2,C 1,H 3) 110.04 0.003079 -0.56 109.48 25. A(H 2,C 1,H 4) 108.58 0.003533 -0.63 107.95 26. A(C 0,C 1,H 4) 108.76 -0.003775 0.63 109.40 27. A(C 7,C 6,C 16) 116.33 -0.001971 0.59 116.92 28. A(C 0,C 6,C 7) 123.52 0.000269 -0.29 123.22 29. A(C 0,C 6,C 16) 120.15 0.001701 -0.30 119.85 30. A(H 8,C 7,C 9) 119.51 0.000292 -0.06 119.44 31. A(C 6,C 7,C 9) 121.47 0.001314 -0.39 121.08 32. A(C 6,C 7,H 8) 119.02 -0.001606 0.46 119.48 33. A(C 7,C 9,C 11) 120.81 0.000066 0.04 120.84 34. A(C 7,C 9,H 10) 119.47 -0.000107 -0.01 119.46 35. A(H 10,C 9,C 11) 119.73 0.000041 -0.03 119.70 36. A(H 12,C 11,C 13) 120.48 0.000215 -0.03 120.46 37. A(C 9,C 11,C 13) 119.08 -0.000459 0.07 119.16 38. A(C 9,C 11,H 12) 120.43 0.000244 -0.05 120.39 39. A(H 14,C 13,C 16) 119.49 -0.000310 0.05 119.54 40. A(C 11,C 13,C 16) 120.53 0.000316 0.00 120.53 41. A(C 11,C 13,H 14) 119.98 -0.000006 -0.05 119.93 42. A(C 13,C 16,H 15) 120.11 0.000302 0.03 120.14 43. A(C 6,C 16,H 15) 118.11 -0.001035 0.28 118.39 44. A(C 6,C 16,C 13) 121.78 0.000733 -0.31 121.47 45. D(H 2,C 1,C 0,H 5) -38.12 -0.001410 3.92 -34.20 46. D(H 3,C 1,C 0,H 5) -160.31 -0.001769 3.96 -156.35 47. D(H 4,C 1,C 0,H 5) 80.20 -0.001340 3.98 84.17 48. D(H 3,C 1,C 0,C 6) 37.55 0.000964 -3.79 33.76 49. D(H 2,C 1,C 0,C 6) 159.73 0.001322 -3.82 155.91 50. D(H 4,C 1,C 0,C 6) -81.95 0.001393 -3.77 -85.72 51. D(C 7,C 6,C 0,C 1) -8.81 -0.002107 0.09 -8.72 52. D(C 16,C 6,C 0,C 1) 172.03 -0.001949 -0.58 171.44 53. D(C 16,C 6,C 0,H 5) 10.49 0.002219 -9.74 0.74 54. D(C 7,C 6,C 0,H 5) -170.35 0.002062 -9.07 -179.42 55. D(C 9,C 7,C 6,C 16) -0.42 -0.000153 0.73 0.31 56. D(H 8,C 7,C 6,C 16) 179.88 -0.000081 0.38 180.26 57. D(H 8,C 7,C 6,C 0) 0.69 0.000043 -0.30 0.39 58. D(C 9,C 7,C 6,C 0) -179.61 -0.000029 0.06 -179.55 59. D(H 10,C 9,C 7,C 6) -179.55 0.000127 -0.57 -180.12 60. D(C 11,C 9,C 7,H 8) 179.89 0.000018 -0.08 179.81 61. D(C 11,C 9,C 7,C 6) 0.20 0.000096 -0.44 -0.25 62. D(H 10,C 9,C 7,H 8) 0.14 0.000050 -0.21 -0.06 63. D(C 13,C 11,C 9,H 10) 179.82 -0.000028 0.12 179.94 64. D(C 13,C 11,C 9,C 7) 0.07 0.000004 -0.01 0.06 65. D(H 12,C 11,C 9,H 10) -0.33 -0.000034 0.12 -0.21 66. D(H 12,C 11,C 9,C 7) 179.92 -0.000002 -0.00 179.92 67. D(C 16,C 13,C 11,H 12) -179.94 -0.000021 0.14 -179.80 68. D(C 16,C 13,C 11,C 9) -0.09 -0.000027 0.14 0.05 69. D(H 14,C 13,C 11,H 12) 0.13 -0.000013 0.10 0.23 70. D(H 14,C 13,C 11,C 9) 179.98 -0.000019 0.10 180.08 71. D(H 15,C 16,C 6,C 7) -179.62 0.000075 -0.39 -180.00 72. D(H 15,C 16,C 6,C 0) -0.40 -0.000056 0.27 -0.13 73. D(C 13,C 16,C 6,C 7) 0.40 0.000127 -0.59 -0.19 74. D(C 6,C 16,C 13,C 11) -0.15 -0.000048 0.16 0.01 75. D(C 13,C 16,C 6,C 0) 179.62 -0.000003 0.06 179.68 76. D(H 15,C 16,C 13,H 14) -0.21 -0.000002 -0.00 -0.21 77. D(H 15,C 16,C 13,C 11) 179.86 0.000006 -0.04 179.82 78. D(C 6,C 16,C 13,H 14) 179.78 -0.000056 0.20 179.98 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.337765 0.448184 -0.550493 C 1.039832 0.848712 -0.198943 H 1.671409 -0.036414 -0.115848 H 1.085035 1.416306 0.730902 H 1.449976 1.484644 -0.995037 H -0.428403 -0.419439 -1.197014 C -1.490916 1.199627 -0.279279 C -1.488162 2.358975 0.534213 H -0.558861 2.700479 0.971682 C -2.649340 3.058795 0.778920 H -2.617401 3.942046 1.407485 C -3.859644 2.647976 0.228025 H -4.768523 3.203124 0.426471 C -3.887561 1.513097 -0.578455 H -4.823610 1.182617 -1.015267 H -2.764497 -0.080259 -1.454931 C -2.734998 0.804551 -0.828170 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.638283 0.846945 -1.040281 1 C 6.0000 0 12.011 1.964997 1.603834 -0.375947 2 H 1.0000 0 1.008 3.158505 -0.068812 -0.218921 3 H 1.0000 0 1.008 2.050418 2.676431 1.381205 4 H 1.0000 0 1.008 2.740057 2.805570 -1.880348 5 H 1.0000 0 1.008 -0.809565 -0.792625 -2.262028 6 C 6.0000 0 12.011 -2.817423 2.266966 -0.527761 7 C 6.0000 0 12.011 -2.812219 4.457817 1.009516 8 H 1.0000 0 1.008 -1.056095 5.103165 1.836213 9 C 6.0000 0 12.011 -5.006527 5.780284 1.471946 10 H 1.0000 0 1.008 -4.946170 7.449387 2.659760 11 C 6.0000 0 12.011 -7.293670 5.003950 0.430904 12 H 1.0000 0 1.008 -9.011203 6.053028 0.805913 13 C 6.0000 0 12.011 -7.346425 2.859339 -1.093121 14 H 1.0000 0 1.008 -9.115302 2.234821 -1.918577 15 H 1.0000 0 1.008 -5.224142 -0.151668 -2.749421 16 C 6.0000 0 12.011 -5.168397 1.520381 -1.565015 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.477085684574 0.00000000 0.00000000 H 2 1 0 1.090524201294 109.76650521 0.00000000 H 2 1 3 1.090329058552 112.50696711 237.82297603 H 2 1 3 1.098359245656 109.43616967 118.35149675 H 1 2 3 1.085805671614 115.86427814 326.04074151 C 1 2 3 1.402847716326 125.12617214 155.70192194 C 7 1 2 1.416285891729 123.22487247 350.99534469 H 8 7 1 1.082406458098 119.47743764 0.39242310 C 8 7 1 1.377665855482 121.07805798 180.44864976 H 10 8 7 1.084548688198 119.45992320 179.87847415 C 10 8 7 1.391794477355 120.84406275 359.75081421 H 12 10 8 1.083342700334 120.38410933 179.91670881 C 12 10 8 1.392530172294 119.15850148 0.06414953 H 14 12 10 1.084532412910 119.92753168 180.08605650 H 14 12 10 2.137350253497 146.56491956 0.19734259 C 16 14 12 1.084706533576 33.82324764 359.71655853 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.791287420180 0.00000000 0.00000000 H 2 1 0 2.060792082860 109.76650521 0.00000000 H 2 1 3 2.060423316519 112.50696711 237.82297603 H 2 1 3 2.075598170950 109.43616967 118.35149675 H 1 2 3 2.051875354009 115.86427814 326.04074151 C 1 2 3 2.650997991453 125.12617214 155.70192194 C 7 1 2 2.676392462703 123.22487247 350.99534469 H 8 7 1 2.045451771393 119.47743764 0.39242310 C 8 7 1 2.603411170916 121.07805798 180.44864976 H 10 8 7 2.049499999597 119.45992320 179.87847415 C 10 8 7 2.630110396906 120.84406275 359.75081421 H 12 10 8 2.047221012814 120.38410933 179.91670881 C 12 10 8 2.631500658859 119.15850148 0.06414953 H 14 12 10 2.049469243760 119.92753168 180.08605650 H 14 12 10 4.039006631376 146.56491956 0.19734259 C 16 14 12 2.049798284134 33.82324764 359.71655853 ************************************************************ * 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 ... 8.597e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.023 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18863 ( 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 ... 18863 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.13 (66.23%) Average number of basis functions per batch ... 201.05 (66.57%) Average number of large shells per batch ... 64.97 (79.11%) Average number of large basis fcns per batch ... 157.44 (78.31%) Maximum spatial batch extension ... 18.86, 15.98, 23.10 au Average spatial batch extension ... 0.38, 0.39, 0.42 au Time for grid setup = 0.073 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6999 ( 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 ... 6999 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 84.19 (67.89%) Average number of basis functions per batch ... 208.44 (69.02%) Average number of large shells per batch ... 67.81 (80.55%) Average number of large basis fcns per batch ... 166.06 (79.67%) Maximum spatial batch extension ... 15.12, 11.75, 16.12 au Average spatial batch extension ... 0.51, 0.46, 0.52 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8885 ( 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 ... 8885 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.55 (66.57%) Average number of basis functions per batch ... 202.35 (67.00%) Average number of large shells per batch ... 65.40 (79.22%) Average number of large basis fcns per batch ... 158.30 (78.23%) Maximum spatial batch extension ... 16.10, 12.94, 17.99 au Average spatial batch extension ... 0.49, 0.46, 0.54 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16470 ( 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 ... 16470 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.51 (66.54%) Average number of basis functions per batch ... 201.89 (66.85%) Average number of large shells per batch ... 65.71 (79.64%) Average number of large basis fcns per batch ... 160.34 (79.42%) Maximum spatial batch extension ... 17.79, 16.59, 24.90 au Average spatial batch extension ... 0.41, 0.39, 0.43 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 = 0.274 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 521 GEPOL Volume ... 998.3247 GEPOL Surface-area ... 562.1478 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 -309.6292266460 0.000000000000 0.00430488 0.00005584 0.0044179 0.007918968 1 -309.6297133685 -0.000486722546 0.00299373 0.00005103 0.0040319 0.007151099 2 -309.6305202128 -0.000806844280 0.00509735 0.00008504 0.0032120 0.005740065 3 -309.6314521928 -0.000931979980 0.00816395 0.00013890 0.0019287 0.003451416 *** 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 -309.63198396 -0.0005317699 0.000103 0.000103 0.000137 0.000003 *** Restarting incremental Fock matrix formation *** 5 -309.63198425 -0.0000002850 0.000042 0.000150 0.000388 0.000004 6 -309.63198420 0.0000000444 0.000072 0.000096 0.000035 0.000001 7 -309.63198429 -0.0000000896 0.000009 0.000033 0.000091 0.000001 8 -309.63198428 0.0000000081 0.000012 0.000019 0.000010 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73269 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73269 Total number of batches ... 1153 Average number of points per batch ... 63 Average number of grid points per atom ... 4310 Average number of shells per batch ... 77.73 (62.69%) Average number of basis functions per batch ... 188.73 (62.49%) Average number of large shells per batch ... 60.51 (77.84%) Average number of large basis fcns per batch ... 145.52 (77.10%) Maximum spatial batch extension ... 15.73, 17.32, 15.24 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000131106 Integrated number of electrons ... 56.999989343 Previous integrated no of electrons ... 57.000304535 Old exchange energy = -5.189525104 Eh New exchange energy = -5.189534924 Eh Exchange energy change after final integration = -0.000009820 Eh Total energy after final integration = -309.632125217 Eh Final COS-X integration done in = 3.014 sec Total Energy : -309.63212522 Eh -8425.51847 eV Last Energy change ... -6.7553e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.766628 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.016628 Total SCF time: 0 days 0 hours 0 min 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.632125217480 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : -0.003162788 -0.003436601 0.003052976 2 C : 0.004320715 0.002830877 -0.000149952 3 H : -0.002659627 -0.001656773 -0.000174017 4 H : -0.002113536 -0.000021929 -0.000166612 5 H : -0.002842775 0.000048647 -0.000931532 6 H : 0.003187353 0.000115051 -0.000495557 7 C : 0.001807442 0.001811998 -0.000363322 8 C : -0.000076033 -0.000048956 0.001224483 9 H : 0.000133157 -0.000459680 -0.000176787 10 C : 0.000586371 -0.000386558 0.000041009 11 H : -0.000022012 0.000001804 0.000049963 12 C : -0.001037585 0.000070788 -0.000160568 13 H : -0.000012255 0.000008490 -0.000067619 14 C : 0.000287318 0.000670826 0.000486245 15 H : -0.000051253 -0.000003933 -0.000048040 16 H : 0.000374024 0.000038483 0.000053548 17 C : 0.000452686 0.000336996 -0.001056581 Difference to translation invariance: : -0.0008287984 -0.0000804696 0.0011176363 Norm of the cartesian gradient ... 0.0101963609 RMS gradient ... 0.0014277761 MAX gradient ... 0.0043207145 ------- TIMINGS ------- Total SCF gradient time ... 6.150 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.126 sec ( 2.0%) RI-J Coulomb gradient .... 0.564 sec ( 9.2%) COSX gradient .... 3.050 sec ( 49.6%) XC gradient .... 1.724 sec ( 28.0%) CPCM gradient .... 0.303 sec ( 4.9%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.294 sec ( 4.8%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.632125217 Eh Current gradient norm .... 0.010196361 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 .... 0.947806464 Lowest eigenvalues of augmented Hessian: -0.001167003 0.006806220 0.015624905 0.017439432 0.024139476 Length of the computed step .... 0.336404343 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001167 iter: 1 x= -0.001916 g= 30.926570 f(x)= 0.023168 iter: 2 x= -0.002054 g= 22.989640 f(x)= 0.003169 iter: 3 x= -0.002058 g= 21.835898 f(x)= 0.000080 iter: 4 x= -0.002058 g= 21.806141 f(x)= 0.000000 iter: 5 x= -0.002058 g= 21.806121 f(x)= 0.000000 The output lambda is .... -0.002058 (5 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0875508171 RMS(Int)= 1.2211042468 Iter 1: RMS(Cart)= 0.0052758801 RMS(Int)= 0.0025616268 Iter 2: RMS(Cart)= 0.0006084291 RMS(Int)= 0.0002719872 Iter 3: RMS(Cart)= 0.0000762600 RMS(Int)= 0.0000358121 Iter 4: RMS(Cart)= 0.0000088041 RMS(Int)= 0.0000041263 Iter 5: RMS(Cart)= 0.0000011122 RMS(Int)= 0.0000005135 Iter 6: RMS(Cart)= 0.0000001284 RMS(Int)= 0.0000000623 Iter 7: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000075 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012530800 0.0000050000 NO RMS gradient 0.0012392165 0.0001000000 NO MAX gradient 0.0052871901 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.1713238094 0.0040000000 NO ........................................................ Max(Bonds) 0.0038 Max(Angles) 1.52 Max(Dihed) 9.82 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 1,C 0) 1.4771 -0.002958 -0.0038 1.4733 2. B(H 2,C 1) 1.0905 -0.000223 0.0005 1.0910 3. B(H 3,C 1) 1.0903 -0.000335 0.0009 1.0912 4. B(H 4,C 1) 1.0984 -0.000208 0.0008 1.0992 5. B(H 5,C 0) 1.0858 -0.000030 -0.0005 1.0853 6. B(C 6,C 0) 1.4028 -0.001475 -0.0036 1.3992 7. B(C 7,C 6) 1.4163 -0.000260 0.0018 1.4181 8. B(H 8,C 7) 1.0824 -0.000081 0.0002 1.0826 9. B(C 9,C 7) 1.3777 -0.000258 -0.0003 1.3774 10. B(H 10,C 9) 1.0845 0.000001 0.0000 1.0846 11. B(C 11,C 9) 1.3918 0.000579 -0.0002 1.3916 12. B(H 12,C 11) 1.0833 -0.000048 -0.0001 1.0833 13. B(C 13,C 11) 1.3925 -0.000070 0.0001 1.3927 14. B(H 14,C 13) 1.0845 0.000043 -0.0001 1.0844 15. B(C 16,C 6) 1.4160 -0.000739 0.0019 1.4179 16. B(C 16,H 15) 1.0847 -0.000044 0.0000 1.0847 17. B(C 16,C 13) 1.3758 0.000406 -0.0009 1.3749 18. A(C 1,C 0,H 5) 115.86 -0.001434 0.86 116.73 19. A(C 1,C 0,C 6) 125.13 -0.004108 1.52 126.65 20. A(H 5,C 0,C 6) 118.33 0.005287 0.91 119.23 21. A(C 0,C 1,H 2) 109.77 -0.003114 0.32 110.08 22. A(H 3,C 1,H 4) 107.53 0.002264 -0.38 107.15 23. A(C 0,C 1,H 3) 112.51 -0.001495 0.18 112.69 24. A(H 2,C 1,H 3) 109.48 0.002690 -0.17 109.32 25. A(H 2,C 1,H 4) 107.99 0.003298 -0.36 107.63 26. A(C 0,C 1,H 4) 109.44 -0.003333 0.40 109.84 27. A(C 7,C 6,C 16) 116.92 0.000466 -0.17 116.75 28. A(C 0,C 6,C 7) 123.22 -0.001120 0.25 123.48 29. A(C 0,C 6,C 16) 119.85 0.000655 -0.08 119.77 30. A(H 8,C 7,C 9) 119.44 0.000587 -0.09 119.36 31. A(C 6,C 7,C 9) 121.08 -0.000063 0.03 121.11 32. A(C 6,C 7,H 8) 119.48 -0.000524 0.06 119.53 33. A(C 7,C 9,C 11) 120.84 0.000040 0.04 120.88 34. A(C 7,C 9,H 10) 119.46 -0.000054 -0.01 119.45 35. A(H 10,C 9,C 11) 119.70 0.000013 -0.03 119.67 36. A(H 12,C 11,C 13) 120.46 0.000155 0.01 120.47 37. A(C 9,C 11,C 13) 119.16 -0.000385 0.00 119.16 38. A(C 9,C 11,H 12) 120.38 0.000230 -0.02 120.37 39. A(H 14,C 13,C 16) 119.54 -0.000189 -0.00 119.54 40. A(C 11,C 13,C 16) 120.53 0.000297 0.01 120.54 41. A(C 11,C 13,H 14) 119.93 -0.000108 -0.01 119.92 42. A(C 13,C 16,H 15) 120.15 0.000594 -0.05 120.10 43. A(C 6,C 16,H 15) 118.39 -0.000238 -0.04 118.35 44. A(C 6,C 16,C 13) 121.47 -0.000356 0.09 121.55 45. D(H 2,C 1,C 0,H 5) -33.96 -0.000706 3.98 -29.98 46. D(H 3,C 1,C 0,H 5) -156.14 -0.000898 3.86 -152.27 47. D(H 4,C 1,C 0,H 5) 84.39 -0.000538 3.97 88.36 48. D(H 3,C 1,C 0,C 6) 33.52 0.000357 -3.90 29.63 49. D(H 2,C 1,C 0,C 6) 155.70 0.000549 -3.78 151.92 50. D(H 4,C 1,C 0,C 6) -85.95 0.000717 -3.79 -89.74 51. D(C 7,C 6,C 0,C 1) -9.00 -0.001984 9.70 0.70 52. D(C 16,C 6,C 0,C 1) 171.14 -0.002077 9.82 180.96 53. D(C 16,C 6,C 0,H 5) 1.02 -0.000176 2.21 3.23 54. D(C 7,C 6,C 0,H 5) -179.13 -0.000083 2.09 -177.03 55. D(C 9,C 7,C 6,C 16) 0.30 0.000031 0.14 0.44 56. D(H 8,C 7,C 6,C 16) -179.75 0.000067 -0.03 -179.78 57. D(H 8,C 7,C 6,C 0) 0.39 -0.000024 0.10 0.49 58. D(C 9,C 7,C 6,C 0) -179.55 -0.000060 0.27 -179.29 59. D(H 10,C 9,C 7,C 6) 179.88 0.000034 -0.20 179.68 60. D(C 11,C 9,C 7,H 8) 179.81 -0.000040 0.00 179.81 61. D(C 11,C 9,C 7,C 6) -0.25 -0.000004 -0.16 -0.41 62. D(H 10,C 9,C 7,H 8) -0.07 -0.000002 -0.03 -0.10 63. D(C 13,C 11,C 9,H 10) 179.94 -0.000042 0.10 180.03 64. D(C 13,C 11,C 9,C 7) 0.06 -0.000004 0.06 0.13 65. D(H 12,C 11,C 9,H 10) -0.21 -0.000018 0.04 -0.17 66. D(H 12,C 11,C 9,C 7) 179.92 0.000020 0.01 179.92 67. D(C 16,C 13,C 11,H 12) -179.80 -0.000038 0.11 -179.69 68. D(C 16,C 13,C 11,C 9) 0.05 -0.000014 0.05 0.10 69. D(H 14,C 13,C 11,H 12) 0.23 -0.000032 0.12 0.35 70. D(H 14,C 13,C 11,C 9) -179.91 -0.000008 0.06 -179.85 71. D(H 15,C 16,C 6,C 7) -180.00 -0.000033 -0.03 -180.03 72. D(H 15,C 16,C 6,C 0) -0.14 0.000052 -0.16 -0.29 73. D(C 13,C 16,C 6,C 7) -0.19 -0.000049 -0.03 -0.22 74. D(C 6,C 16,C 13,C 11) 0.01 0.000041 -0.06 -0.05 75. D(C 13,C 16,C 6,C 0) 179.67 0.000036 -0.15 179.52 76. D(H 15,C 16,C 13,H 14) -0.21 0.000017 -0.07 -0.28 77. D(H 15,C 16,C 13,C 11) 179.82 0.000023 -0.06 179.76 78. D(C 6,C 16,C 13,H 14) 179.98 0.000035 -0.07 179.91 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.326520 0.505133 -0.629483 C 1.035918 0.816690 -0.163223 H 1.629121 -0.096987 -0.102518 H 1.044659 1.317662 0.806153 H 1.530749 1.487915 -0.879288 H -0.416026 -0.351648 -1.289584 C -1.481495 1.234543 -0.326537 C -1.480072 2.404368 0.475083 H -0.545687 2.774215 0.877707 C -2.649114 3.076992 0.754705 H -2.617490 3.966053 1.375071 C -3.867352 2.631848 0.250502 H -4.781902 3.166523 0.476713 C -3.895793 1.488659 -0.544372 H -4.838041 1.132148 -0.945705 H -2.767654 -0.086480 -1.443812 C -2.736731 0.805382 -0.827152 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.617034 0.954564 -1.189550 1 C 6.0000 0 12.011 1.957601 1.543321 -0.308447 2 H 1.0000 0 1.008 3.078592 -0.183279 -0.193731 3 H 1.0000 0 1.008 1.974119 2.490021 1.523408 4 H 1.0000 0 1.008 2.892696 2.811753 -1.661613 5 H 1.0000 0 1.008 -0.786175 -0.664518 -2.436960 6 C 6.0000 0 12.011 -2.799620 2.332949 -0.617065 7 C 6.0000 0 12.011 -2.796931 4.543597 0.897776 8 H 1.0000 0 1.008 -1.031199 5.242507 1.658626 9 C 6.0000 0 12.011 -5.006099 5.814673 1.426186 10 H 1.0000 0 1.008 -4.946339 7.494754 2.598508 11 C 6.0000 0 12.011 -7.308235 4.973472 0.473381 12 H 1.0000 0 1.008 -9.036485 5.983862 0.900857 13 C 6.0000 0 12.011 -7.361982 2.813158 -1.028714 14 H 1.0000 0 1.008 -9.142573 2.139450 -1.787124 15 H 1.0000 0 1.008 -5.230108 -0.163423 -2.728410 16 C 6.0000 0 12.011 -5.171672 1.521952 -1.563091 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.473331057303 0.00000000 0.00000000 H 2 1 0 1.091045937886 110.07799444 0.00000000 H 2 1 3 1.091209877933 112.68241381 237.69967169 H 2 1 3 1.099158499424 109.83268497 118.33549460 H 1 2 3 1.085273138272 115.82946375 329.98375116 C 1 2 3 1.399207469398 125.77222004 151.96570883 C 7 1 2 1.418127486806 123.47585324 0.81308119 H 8 7 1 1.082574796559 119.53237129 0.49156555 C 8 7 1 1.377414570691 121.11266329 180.71340995 H 10 8 7 1.084566010391 119.45033707 179.68194026 C 10 8 7 1.391573759963 120.88004852 359.58920323 H 12 10 8 1.083259399099 120.36751191 179.92131529 C 12 10 8 1.392664743464 119.16074106 0.12555275 H 14 12 10 1.084435241920 119.92296776 180.14484619 H 14 12 10 2.136060241364 146.60065442 0.29843473 C 16 14 12 1.084732384869 33.83843839 359.61907797 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.784192202903 0.00000000 0.00000000 H 2 1 0 2.061778022131 110.07799444 0.00000000 H 2 1 3 2.062087823923 112.68241381 237.69967169 H 2 1 3 2.077108541683 109.83268497 118.33549460 H 1 2 3 2.050869011835 115.82946375 329.98375116 C 1 2 3 2.644118921700 125.77222004 151.96570883 C 7 1 2 2.679872573050 123.47585324 0.81308119 H 8 7 1 2.045769884982 119.53237129 0.49156555 C 8 7 1 2.602936311478 121.11266329 180.71340995 H 10 8 7 2.049532733799 119.45033707 179.68194026 C 10 8 7 2.629693301482 120.88004852 359.58920323 H 12 10 8 2.047063596293 120.36751191 179.92131529 C 12 10 8 2.631754961515 119.16074106 0.12555275 H 14 12 10 2.049285617201 119.92296776 180.14484619 H 14 12 10 4.036568861736 146.60065442 0.29843473 C 16 14 12 2.049847135998 33.83843839 359.61907797 ************************************************************ * 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 ... 8.637e-06 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.023 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18866 ( 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 ... 18866 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.42 (66.47%) Average number of basis functions per batch ... 201.98 (66.88%) Average number of large shells per batch ... 65.38 (79.31%) Average number of large basis fcns per batch ... 158.43 (78.44%) Maximum spatial batch extension ... 18.93, 15.98, 22.44 au Average spatial batch extension ... 0.42, 0.39, 0.43 au Time for grid setup = 0.072 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6994 ( 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 ... 6994 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.25 (67.14%) Average number of basis functions per batch ... 205.25 (67.96%) Average number of large shells per batch ... 66.50 (79.88%) Average number of large basis fcns per batch ... 162.88 (79.35%) Maximum spatial batch extension ... 15.10, 11.52, 16.48 au Average spatial batch extension ... 0.50, 0.42, 0.51 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8882 ( 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 ... 8882 Total number of batches ... 143 Average number of points per batch ... 62 Average number of grid points per atom ... 522 Average number of shells per batch ... 82.42 (66.47%) Average number of basis functions per batch ... 202.53 (67.06%) Average number of large shells per batch ... 65.79 (79.82%) Average number of large basis fcns per batch ... 159.47 (78.74%) Maximum spatial batch extension ... 18.50, 12.72, 18.36 au Average spatial batch extension ... 0.61, 0.47, 0.55 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16465 ( 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 ... 16465 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.62 (66.63%) Average number of basis functions per batch ... 202.26 (66.98%) Average number of large shells per batch ... 65.38 (79.14%) Average number of large basis fcns per batch ... 159.03 (78.62%) Maximum spatial batch extension ... 18.98, 15.94, 21.95 au Average spatial batch extension ... 0.40, 0.39, 0.40 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 = 0.274 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 526 GEPOL Volume ... 998.0012 GEPOL Surface-area ... 562.2884 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 -309.6244581449 0.000000000000 0.00224014 0.00004541 0.0087093 0.013633681 1 -309.6258289824 -0.001370837493 0.00249294 0.00006727 0.0078268 0.012317690 2 -309.6280944484 -0.002265466003 0.00432039 0.00010537 0.0062690 0.009864924 3 -309.6306925888 -0.002598140432 0.00646609 0.00016182 0.0037708 0.005923139 *** 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 -309.63216369 -0.0014710998 0.000089 0.000089 0.000780 0.000013 *** Restarting incremental Fock matrix formation *** 5 -309.63216392 -0.0000002287 0.000076 0.000333 0.000318 0.000006 6 -309.63216380 0.0000001186 0.000138 0.000216 0.000076 0.000002 7 -309.63216399 -0.0000001891 0.000009 0.000038 0.000072 0.000001 8 -309.63216398 0.0000000079 0.000012 0.000025 0.000026 0.000001 ***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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73265 ( 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 0.4 sec Total number of grid points ... 73265 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4310 Average number of shells per batch ... 77.59 (62.57%) Average number of basis functions per batch ... 188.19 (62.32%) Average number of large shells per batch ... 60.44 (77.90%) Average number of large basis fcns per batch ... 145.67 (77.41%) Maximum spatial batch extension ... 15.73, 17.32, 15.46 au Average spatial batch extension ... 0.25, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000353745 Integrated number of electrons ... 56.999994868 Previous integrated no of electrons ... 56.998530099 Old exchange energy = -5.189630788 Eh New exchange energy = -5.189645639 Eh Exchange energy change after final integration = -0.000014851 Eh Total energy after final integration = -309.632532586 Eh Final COS-X integration done in = 2.975 sec Total Energy : -309.63253259 Eh -8425.52956 eV Last Energy change ... -9.5804e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.766786 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.016786 Total SCF time: 0 days 0 hours 0 min 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.632532586073 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : -0.002426744 0.001447626 -0.000780604 2 C : 0.001021822 -0.001015921 0.001874139 3 H : -0.001786999 -0.001359974 0.000035197 4 H : -0.001346420 0.000240512 0.000014286 5 H : -0.002722838 0.000460345 -0.001206934 6 H : 0.003280475 -0.000129891 0.000348319 7 C : 0.004110446 -0.000369804 0.000218550 8 C : -0.000579849 0.001480658 0.000433511 9 H : -0.000188826 -0.000280213 0.000055415 10 C : 0.000727324 -0.000425475 -0.000002835 11 H : -0.000086580 -0.000070718 0.000191265 12 C : -0.000989716 0.000091354 -0.000215610 13 H : 0.000015720 -0.000012378 -0.000015325 14 C : 0.000540251 0.000372399 0.000420987 15 H : 0.000016405 0.000109033 -0.000159145 16 H : 0.000339162 0.000054243 0.000010597 17 C : -0.000889175 -0.000393882 0.000329818 Difference to translation invariance: : -0.0009655446 0.0001979154 0.0015516316 Norm of the cartesian gradient ... 0.0080377815 RMS gradient ... 0.0011255145 MAX gradient ... 0.0041104460 ------- TIMINGS ------- Total SCF gradient time ... 6.115 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.562 sec ( 9.2%) COSX gradient .... 3.038 sec ( 49.7%) XC gradient .... 1.693 sec ( 27.7%) CPCM gradient .... 0.308 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.299 sec ( 4.9%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.632532586 Eh Current gradient norm .... 0.008037782 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 .... 0.997594863 Lowest eigenvalues of augmented Hessian: -0.000429104 0.012174182 0.015427648 0.018013293 0.024134610 Length of the computed step .... 0.069481530 The final length of the internal step .... 0.069481530 Converting the step to cartesian space: Initial RMS(Int)= 0.0078672340 Transforming coordinates: Iter 0: RMS(Cart)= 0.0208047580 RMS(Int)= 1.2301157305 Iter 1: RMS(Cart)= 0.0002253593 RMS(Int)= 0.0001560098 Iter 2: RMS(Cart)= 0.0000040130 RMS(Int)= 0.0000022492 Iter 3: RMS(Cart)= 0.0000000987 RMS(Int)= 0.0000000797 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004073686 0.0000050000 NO RMS gradient 0.0011072096 0.0001000000 NO MAX gradient 0.0045946297 0.0003000000 NO RMS step 0.0078672340 0.0020000000 NO MAX step 0.0314790072 0.0040000000 NO ........................................................ Max(Bonds) 0.0096 Max(Angles) 1.80 Max(Dihed) 1.53 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 1,C 0) 1.4733 -0.004595 -0.0015 1.4718 2. B(H 2,C 1) 1.0910 0.000172 -0.0001 1.0909 3. B(H 3,C 1) 1.0912 -0.000057 0.0002 1.0914 4. B(H 4,C 1) 1.0992 0.000020 0.0001 1.0992 5. B(H 5,C 0) 1.0853 -0.000301 0.0005 1.0858 6. B(C 6,C 0) 1.3992 -0.002686 0.0096 1.4088 7. B(C 7,C 6) 1.4181 0.000767 -0.0020 1.4161 8. B(H 8,C 7) 1.0826 -0.000217 0.0002 1.0827 9. B(C 9,C 7) 1.3774 -0.000503 0.0011 1.3785 10. B(H 10,C 9) 1.0846 0.000003 0.0000 1.0846 11. B(C 11,C 9) 1.3916 0.000402 -0.0010 1.3906 12. B(H 12,C 11) 1.0833 -0.000092 0.0002 1.0834 13. B(C 13,C 11) 1.3927 -0.000165 -0.0004 1.3923 14. B(H 14,C 13) 1.0844 -0.000014 -0.0000 1.0844 15. B(C 16,C 6) 1.4179 0.000104 -0.0014 1.4165 16. B(C 16,H 15) 1.0847 -0.000014 -0.0000 1.0847 17. B(C 16,C 13) 1.3749 -0.000021 0.0003 1.3752 18. A(C 1,C 0,H 5) 115.83 -0.002262 0.43 116.26 19. A(C 1,C 0,C 6) 125.77 -0.002232 0.34 126.11 20. A(H 5,C 0,C 6) 118.37 0.004497 -1.80 116.57 21. A(C 0,C 1,H 2) 110.08 -0.001890 0.71 110.79 22. A(H 3,C 1,H 4) 107.14 0.001900 -0.59 106.56 23. A(C 0,C 1,H 3) 112.68 -0.000600 0.35 113.03 24. A(H 2,C 1,H 3) 109.31 0.001760 -0.67 108.64 25. A(H 2,C 1,H 4) 107.63 0.002936 -0.90 106.73 26. A(C 0,C 1,H 4) 109.83 -0.003823 0.95 110.78 27. A(C 7,C 6,C 16) 116.75 -0.000264 0.19 116.94 28. A(C 0,C 6,C 7) 123.48 0.000201 -0.02 123.46 29. A(C 0,C 6,C 16) 119.77 0.000062 -0.17 119.60 30. A(H 8,C 7,C 9) 119.35 0.000148 -0.08 119.28 31. A(C 6,C 7,C 9) 121.11 0.000098 -0.11 121.01 32. A(C 6,C 7,H 8) 119.53 -0.000246 0.18 119.72 33. A(C 7,C 9,C 11) 120.88 0.000157 -0.04 120.84 34. A(C 7,C 9,H 10) 119.45 -0.000102 0.03 119.48 35. A(H 10,C 9,C 11) 119.67 -0.000055 0.01 119.68 36. A(H 12,C 11,C 13) 120.47 0.000167 -0.05 120.42 37. A(C 9,C 11,C 13) 119.16 -0.000314 0.10 119.26 38. A(C 9,C 11,H 12) 120.37 0.000147 -0.05 120.31 39. A(H 14,C 13,C 16) 119.54 -0.000224 0.06 119.60 40. A(C 11,C 13,C 16) 120.54 0.000383 -0.09 120.45 41. A(C 11,C 13,H 14) 119.92 -0.000159 0.03 119.95 42. A(C 13,C 16,H 15) 120.10 0.000392 -0.11 119.99 43. A(C 6,C 16,H 15) 118.35 -0.000332 0.16 118.51 44. A(C 6,C 16,C 13) 121.55 -0.000060 -0.05 121.50 45. D(H 2,C 1,C 0,H 5) -30.02 0.000120 -0.40 -30.42 46. D(H 3,C 1,C 0,H 5) -152.32 -0.000358 -0.29 -152.61 47. D(H 4,C 1,C 0,H 5) 88.32 0.000240 -0.46 87.86 48. D(H 3,C 1,C 0,C 6) 29.67 -0.000532 0.51 30.17 49. D(H 2,C 1,C 0,C 6) 151.97 -0.000054 0.40 152.37 50. D(H 4,C 1,C 0,C 6) -89.70 0.000067 0.35 -89.35 51. D(C 7,C 6,C 0,C 1) 0.81 0.000182 -0.92 -0.10 52. D(C 16,C 6,C 0,C 1) -178.91 0.000382 -1.31 -180.22 53. D(C 16,C 6,C 0,H 5) 3.11 0.000329 -1.53 1.58 54. D(C 7,C 6,C 0,H 5) -177.16 0.000130 -1.14 -178.30 55. D(C 9,C 7,C 6,C 16) 0.45 0.000039 -0.02 0.42 56. D(H 8,C 7,C 6,C 16) -179.77 -0.000122 0.20 -179.57 57. D(H 8,C 7,C 6,C 0) 0.49 0.000072 -0.19 0.30 58. D(C 9,C 7,C 6,C 0) -179.29 0.000233 -0.42 -179.70 59. D(H 10,C 9,C 7,C 6) 179.68 -0.000131 0.16 179.84 60. D(C 11,C 9,C 7,H 8) 179.81 0.000061 -0.08 179.73 61. D(C 11,C 9,C 7,C 6) -0.41 -0.000101 0.14 -0.27 62. D(H 10,C 9,C 7,H 8) -0.10 0.000031 -0.06 -0.16 63. D(C 13,C 11,C 9,H 10) -179.97 0.000097 -0.13 -180.10 64. D(C 13,C 11,C 9,C 7) 0.13 0.000068 -0.11 0.01 65. D(H 12,C 11,C 9,H 10) -0.17 0.000048 -0.06 -0.23 66. D(H 12,C 11,C 9,C 7) 179.92 0.000018 -0.04 179.88 67. D(C 16,C 13,C 11,H 12) -179.69 0.000076 -0.10 -179.79 68. D(C 16,C 13,C 11,C 9) 0.10 0.000026 -0.02 0.08 69. D(H 14,C 13,C 11,H 12) 0.35 0.000065 -0.08 0.26 70. D(H 14,C 13,C 11,C 9) -179.86 0.000016 -0.01 -179.86 71. D(H 15,C 16,C 6,C 7) 179.97 0.000006 -0.03 179.94 72. D(H 15,C 16,C 6,C 0) -0.28 -0.000179 0.35 0.07 73. D(C 13,C 16,C 6,C 7) -0.22 0.000054 -0.11 -0.33 74. D(C 6,C 16,C 13,C 11) -0.05 -0.000087 0.14 0.09 75. D(C 13,C 16,C 6,C 0) 179.53 -0.000131 0.27 179.79 76. D(H 15,C 16,C 13,H 14) -0.28 -0.000029 0.04 -0.24 77. D(H 15,C 16,C 13,C 11) 179.76 -0.000040 0.05 179.81 78. D(C 6,C 16,C 13,H 14) 179.91 -0.000076 0.12 180.03 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.323233 0.501931 -0.616557 C 1.046160 0.813295 -0.176007 H 1.647823 -0.094378 -0.111062 H 1.078949 1.323285 0.788388 H 1.547221 1.474380 -0.897267 H -0.440480 -0.357633 -1.269556 C -1.487215 1.235159 -0.312989 C -1.487936 2.401923 0.489583 H -0.556547 2.772295 0.899056 C -2.658895 3.077290 0.759684 H -2.631160 3.966863 1.379504 C -3.872506 2.633612 0.245868 H -4.787969 3.169926 0.465146 C -3.897756 1.491849 -0.550553 H -4.837713 1.137259 -0.958831 H -2.765436 -0.082233 -1.444460 C -2.736737 0.808198 -0.825688 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.610821 0.948512 -1.165123 1 C 6.0000 0 12.011 1.976955 1.536905 -0.332604 2 H 1.0000 0 1.008 3.113935 -0.178349 -0.209876 3 H 1.0000 0 1.008 2.038918 2.500646 1.489838 4 H 1.0000 0 1.008 2.923823 2.786175 -1.695589 5 H 1.0000 0 1.008 -0.832387 -0.675828 -2.399113 6 C 6.0000 0 12.011 -2.810429 2.334113 -0.591463 7 C 6.0000 0 12.011 -2.811792 4.538977 0.925177 8 H 1.0000 0 1.008 -1.051722 5.238878 1.698970 9 C 6.0000 0 12.011 -5.024583 5.815236 1.435594 10 H 1.0000 0 1.008 -4.972171 7.496284 2.606884 11 C 6.0000 0 12.011 -7.317975 4.976805 0.464624 12 H 1.0000 0 1.008 -9.047950 5.990292 0.878998 13 C 6.0000 0 12.011 -7.365691 2.819185 -1.040394 14 H 1.0000 0 1.008 -9.141952 2.149107 -1.811927 15 H 1.0000 0 1.008 -5.225916 -0.155399 -2.729634 16 C 6.0000 0 12.011 -5.171683 1.527272 -1.560324 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.471824594447 0.00000000 0.00000000 H 2 1 0 1.090911492416 110.79000085 0.00000000 H 2 1 3 1.091431156923 113.03444268 237.79739495 H 2 1 3 1.099232565346 110.78925040 118.27546746 H 1 2 3 1.085820057032 116.61177252 329.78567126 C 1 2 3 1.408769817777 126.45081375 152.17250704 C 7 1 2 1.416142271663 123.46053471 359.60621988 H 8 7 1 1.082741323669 119.71729213 0.30124008 C 8 7 1 1.378484713838 121.00657975 180.29836667 H 10 8 7 1.084566570713 119.47901440 179.84056615 C 10 8 7 1.390578398629 120.83932908 359.72707552 H 12 10 8 1.083415006805 120.31275142 179.88313119 C 12 10 8 1.392317516324 119.26358646 0.00000000 H 14 12 10 1.084409366966 119.94882904 180.13500048 H 14 12 10 2.135170777784 146.55449013 0.23621729 C 16 14 12 1.084698330669 33.90359739 359.69882002 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.781345400674 0.00000000 0.00000000 H 2 1 0 2.061523957013 110.79000085 0.00000000 H 2 1 3 2.062505980614 113.03444268 237.79739495 H 2 1 3 2.077248505992 110.78925040 118.27546746 H 1 2 3 2.051902538509 116.61177252 329.78567126 C 1 2 3 2.662189141333 126.45081375 152.17250704 C 7 1 2 2.676121060111 123.46053471 359.60621988 H 8 7 1 2.046084575614 119.71729213 0.30124008 C 8 7 1 2.604958588951 121.00657975 180.29836667 H 10 8 7 2.049533792654 119.47901440 179.84056615 C 10 8 7 2.627812341156 120.83932908 359.72707552 H 12 10 8 2.047357652242 120.31275142 179.88313119 C 12 10 8 2.631098797314 119.26358646 0.00000000 H 14 12 10 2.049236720626 119.94882904 180.13500048 H 14 12 10 4.034888019163 146.55449013 0.23621729 C 16 14 12 2.049782782886 33.90359739 359.69882002 ************************************************************ * 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 ... 8.619e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18865 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18865 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 81.85 (66.01%) Average number of basis functions per batch ... 200.55 (66.41%) Average number of large shells per batch ... 64.30 (78.56%) Average number of large basis fcns per batch ... 155.50 (77.54%) Maximum spatial batch extension ... 18.92, 15.98, 22.44 au Average spatial batch extension ... 0.41, 0.38, 0.43 au Time for grid setup = 0.075 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6997 ( 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 ... 6997 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.06 (66.99%) Average number of basis functions per batch ... 204.81 (67.82%) Average number of large shells per batch ... 66.44 (79.98%) Average number of large basis fcns per batch ... 162.44 (79.31%) Maximum spatial batch extension ... 15.13, 11.53, 16.42 au Average spatial batch extension ... 0.51, 0.44, 0.55 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8888 ( 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 ... 8888 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.00 (66.13%) Average number of basis functions per batch ... 201.10 (66.59%) Average number of large shells per batch ... 65.45 (79.82%) Average number of large basis fcns per batch ... 158.35 (78.74%) Maximum spatial batch extension ... 16.10, 12.73, 18.30 au Average spatial batch extension ... 0.50, 0.47, 0.56 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16471 ( 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 ... 16471 Total number of batches ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.41 (66.46%) Average number of basis functions per batch ... 201.35 (66.67%) Average number of large shells per batch ... 65.41 (79.37%) Average number of large basis fcns per batch ... 159.24 (79.08%) Maximum spatial batch extension ... 18.98, 15.94, 21.90 au Average spatial batch extension ... 0.40, 0.39, 0.41 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 = 0.290 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 529 GEPOL Volume ... 999.3686 GEPOL Surface-area ... 563.0929 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 -309.6319956883 0.000000000000 0.00061909 0.00001145 0.0014070 0.003084713 1 -309.6320568375 -0.000061149242 0.00095303 0.00002031 0.0012659 0.002780604 2 -309.6321542307 -0.000097393224 0.00153137 0.00003239 0.0010123 0.002239123 3 -309.6322691630 -0.000114932249 0.00230762 0.00004873 0.0006073 0.001346550 *** 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 -309.63233494 -0.0000657800 0.000096 0.000096 0.000046 0.000001 *** Restarting incremental Fock matrix formation *** 5 -309.63233509 -0.0000001512 0.000045 0.000196 0.000032 0.000001 6 -309.63233508 0.0000000168 0.000069 0.000119 0.000020 0.000000 7 -309.63233512 -0.0000000453 0.000009 0.000047 0.000009 0.000000 8 -309.63233512 0.0000000022 0.000007 0.000031 0.000005 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73281 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73281 Total number of batches ... 1155 Average number of points per batch ... 63 Average number of grid points per atom ... 4311 Average number of shells per batch ... 77.31 (62.35%) Average number of basis functions per batch ... 187.68 (62.15%) Average number of large shells per batch ... 60.34 (78.05%) Average number of large basis fcns per batch ... 145.37 (77.46%) Maximum spatial batch extension ... 15.73, 17.32, 15.41 au Average spatial batch extension ... 0.26, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000391168 Integrated number of electrons ... 56.999947881 Previous integrated no of electrons ... 56.998166623 Old exchange energy = -5.189215777 Eh New exchange energy = -5.189229109 Eh Exchange energy change after final integration = -0.000013332 Eh Total energy after final integration = -309.632739621 Eh Final COS-X integration done in = 2.995 sec Total Energy : -309.63273962 Eh -8425.53519 eV Last Energy change ... 1.8775e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.766502 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.016502 Total SCF time: 0 days 0 hours 0 min 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.632739620791 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : 0.004283269 -0.000489564 -0.000268462 2 C : -0.001004131 -0.001642810 0.000256601 3 H : -0.000621242 -0.000170112 0.000260083 4 H : -0.000258708 -0.000011323 -0.000144050 5 H : -0.001184979 0.000090263 -0.000240247 6 H : 0.001216997 -0.000112770 0.000163514 7 C : -0.002676585 0.001844402 0.001097856 8 C : 0.000118683 0.000387772 0.000303608 9 H : -0.000313831 0.000053705 0.000114928 10 C : -0.000157013 -0.000252724 -0.000145617 11 H : -0.000093213 -0.000011327 0.000136612 12 C : -0.000135153 -0.000148505 -0.000163380 13 H : -0.000015034 0.000027173 -0.000017318 14 C : 0.000245168 0.000340255 0.000302186 15 H : -0.000033101 0.000089293 -0.000092510 16 H : 0.000081809 0.000080441 0.000014089 17 C : -0.000395312 0.000028418 -0.000081543 Difference to translation invariance: : -0.0009423764 0.0001025869 0.0014963506 Norm of the cartesian gradient ... 0.0062291107 RMS gradient ... 0.0008722500 MAX gradient ... 0.0042832691 ------- TIMINGS ------- Total SCF gradient time ... 6.159 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.126 sec ( 2.0%) RI-J Coulomb gradient .... 0.565 sec ( 9.2%) COSX gradient .... 3.067 sec ( 49.8%) XC gradient .... 1.690 sec ( 27.4%) CPCM gradient .... 0.310 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.010 sec ( 0.2%) Potential .... 0.300 sec ( 4.9%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.632739621 Eh Current gradient norm .... 0.006229111 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 .... 0.999766153 Lowest eigenvalues of augmented Hessian: -0.000100290 0.012192592 0.015534318 0.018094635 0.024112333 Length of the computed step .... 0.021630016 The final length of the internal step .... 0.021630016 Converting the step to cartesian space: Initial RMS(Int)= 0.0024491170 Transforming coordinates: Iter 0: RMS(Cart)= 0.0047265630 RMS(Int)= 0.7112241521 Iter 1: RMS(Cart)= 0.0000122901 RMS(Int)= 0.0000087177 Iter 2: RMS(Cart)= 0.0000000662 RMS(Int)= 0.0000000386 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002070347 0.0000050000 NO RMS gradient 0.0006483262 0.0001000000 NO MAX gradient 0.0036583645 0.0003000000 NO RMS step 0.0024491170 0.0020000000 NO MAX step 0.0107481585 0.0040000000 NO ........................................................ Max(Bonds) 0.0057 Max(Angles) 0.44 Max(Dihed) 0.16 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 1,C 0) 1.4718 -0.003151 0.0032 1.4750 2. B(H 2,C 1) 1.0909 -0.000190 0.0003 1.0912 3. B(H 3,C 1) 1.0914 -0.000296 0.0005 1.0919 4. B(H 4,C 1) 1.0992 -0.000149 0.0001 1.0993 5. B(H 5,C 0) 1.0858 -0.000073 0.0004 1.0862 6. B(C 6,C 0) 1.4088 0.003658 -0.0057 1.4031 7. B(C 7,C 6) 1.4161 0.000339 -0.0002 1.4159 8. B(H 8,C 7) 1.0827 -0.000186 0.0003 1.0831 9. B(C 9,C 7) 1.3785 -0.000060 0.0002 1.3787 10. B(H 10,C 9) 1.0846 0.000025 -0.0000 1.0845 11. B(C 11,C 9) 1.3906 -0.000145 0.0000 1.3906 12. B(H 12,C 11) 1.0834 -0.000042 0.0001 1.0835 13. B(C 13,C 11) 1.3923 -0.000425 0.0005 1.3928 14. B(H 14,C 13) 1.0844 0.000012 -0.0000 1.0844 15. B(C 16,C 6) 1.4165 0.000106 0.0002 1.4167 16. B(C 16,H 15) 1.0847 -0.000035 0.0001 1.0848 17. B(C 16,C 13) 1.3752 -0.000143 0.0001 1.3752 18. A(C 1,C 0,H 5) 116.61 -0.001555 0.37 116.98 19. A(C 1,C 0,C 6) 126.45 0.000535 0.18 126.63 20. A(H 5,C 0,C 6) 116.90 0.001019 -0.40 116.50 21. A(C 0,C 1,H 2) 110.79 -0.000279 0.19 110.98 22. A(H 3,C 1,H 4) 106.56 0.000564 -0.20 106.36 23. A(C 0,C 1,H 3) 113.03 0.000193 0.03 113.07 24. A(H 2,C 1,H 3) 108.64 0.000331 -0.17 108.47 25. A(H 2,C 1,H 4) 106.74 0.001012 -0.35 106.39 26. A(C 0,C 1,H 4) 110.79 -0.001715 0.44 111.23 27. A(C 7,C 6,C 16) 116.94 -0.000157 -0.01 116.93 28. A(C 0,C 6,C 7) 123.46 0.000434 -0.03 123.43 29. A(C 0,C 6,C 16) 119.60 -0.000277 0.03 119.64 30. A(H 8,C 7,C 9) 119.28 -0.000083 -0.00 119.27 31. A(C 6,C 7,C 9) 121.01 -0.000154 0.03 121.03 32. A(C 6,C 7,H 8) 119.72 0.000237 -0.02 119.69 33. A(C 7,C 9,C 11) 120.84 0.000175 -0.03 120.81 34. A(C 7,C 9,H 10) 119.48 -0.000087 0.02 119.50 35. A(H 10,C 9,C 11) 119.68 -0.000088 0.01 119.69 36. A(H 12,C 11,C 13) 120.42 0.000035 -0.02 120.41 37. A(C 9,C 11,C 13) 119.26 -0.000036 0.03 119.29 38. A(C 9,C 11,H 12) 120.31 0.000001 -0.01 120.30 39. A(H 14,C 13,C 16) 119.60 -0.000058 0.02 119.62 40. A(C 11,C 13,C 16) 120.45 0.000130 -0.03 120.42 41. A(C 11,C 13,H 14) 119.95 -0.000073 0.02 119.96 42. A(C 13,C 16,H 15) 119.99 0.000080 -0.05 119.95 43. A(C 6,C 16,H 15) 118.51 -0.000122 0.03 118.54 44. A(C 6,C 16,C 13) 121.50 0.000041 0.01 121.51 45. D(H 2,C 1,C 0,H 5) -30.21 0.000087 -0.11 -30.32 46. D(H 3,C 1,C 0,H 5) -152.42 -0.000275 -0.05 -152.47 47. D(H 4,C 1,C 0,H 5) 88.06 0.000079 -0.13 87.93 48. D(H 3,C 1,C 0,C 6) 29.97 -0.000299 0.16 30.13 49. D(H 2,C 1,C 0,C 6) 152.17 0.000063 0.11 152.28 50. D(H 4,C 1,C 0,C 6) -89.55 0.000055 0.08 -89.47 51. D(C 7,C 6,C 0,C 1) -0.39 -0.000023 -0.15 -0.55 52. D(C 16,C 6,C 0,C 1) 179.48 -0.000032 -0.14 179.34 53. D(C 16,C 6,C 0,H 5) 1.87 -0.000002 0.01 1.88 54. D(C 7,C 6,C 0,H 5) -178.00 0.000007 -0.01 -178.01 55. D(C 9,C 7,C 6,C 16) 0.42 0.000055 -0.16 0.27 56. D(H 8,C 7,C 6,C 16) -179.58 0.000027 -0.05 -179.63 57. D(H 8,C 7,C 6,C 0) 0.30 0.000018 -0.04 0.26 58. D(C 9,C 7,C 6,C 0) -179.70 0.000045 -0.14 -179.84 59. D(H 10,C 9,C 7,C 6) 179.84 -0.000051 0.16 180.00 60. D(C 11,C 9,C 7,H 8) 179.72 -0.000010 0.01 179.73 61. D(C 11,C 9,C 7,C 6) -0.27 -0.000037 0.11 -0.16 62. D(H 10,C 9,C 7,H 8) -0.16 -0.000024 0.05 -0.11 63. D(C 13,C 11,C 9,H 10) 179.90 0.000012 -0.04 179.85 64. D(C 13,C 11,C 9,C 7) 0.01 -0.000002 -0.00 0.01 65. D(H 12,C 11,C 9,H 10) -0.23 0.000013 -0.04 -0.27 66. D(H 12,C 11,C 9,C 7) 179.88 -0.000001 0.01 179.89 67. D(C 16,C 13,C 11,H 12) -179.79 0.000019 -0.07 -179.86 68. D(C 16,C 13,C 11,C 9) 0.08 0.000020 -0.06 0.02 69. D(H 14,C 13,C 11,H 12) 0.26 0.000024 -0.08 0.18 70. D(H 14,C 13,C 11,C 9) -179.86 0.000025 -0.07 -179.94 71. D(H 15,C 16,C 6,C 7) 179.94 -0.000037 0.11 180.05 72. D(H 15,C 16,C 6,C 0) 0.06 -0.000029 0.09 0.15 73. D(C 13,C 16,C 6,C 7) -0.33 -0.000038 0.09 -0.24 74. D(C 6,C 16,C 13,C 11) 0.08 0.000001 0.02 0.10 75. D(C 13,C 16,C 6,C 0) 179.79 -0.000029 0.07 179.86 76. D(H 15,C 16,C 13,H 14) -0.24 -0.000005 0.01 -0.24 77. D(H 15,C 16,C 13,C 11) 179.81 -0.000001 0.00 179.81 78. D(C 6,C 16,C 13,H 14) -179.97 -0.000004 0.03 -179.94 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.327344 0.503630 -0.614854 C 1.046285 0.815103 -0.176967 H 1.650862 -0.091000 -0.112715 H 1.082516 1.324284 0.788310 H 1.552842 1.475836 -0.894882 H -0.452373 -0.354083 -1.269430 C -1.487018 1.233250 -0.312444 C -1.487809 2.399156 0.491034 H -0.556069 2.768568 0.901391 C -2.658185 3.076513 0.759565 H -2.629957 3.966907 1.378114 C -3.871641 2.633657 0.244617 H -4.786803 3.171347 0.462365 C -3.897756 1.490919 -0.551281 H -4.837836 1.136477 -0.959366 H -2.766379 -0.084207 -1.443706 C -2.736767 0.806667 -0.825491 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.618591 0.951723 -1.161906 1 C 6.0000 0 12.011 1.977192 1.540321 -0.334420 2 H 1.0000 0 1.008 3.119676 -0.171965 -0.213001 3 H 1.0000 0 1.008 2.045658 2.502534 1.489690 4 H 1.0000 0 1.008 2.934446 2.788925 -1.691082 5 H 1.0000 0 1.008 -0.854861 -0.669121 -2.398876 6 C 6.0000 0 12.011 -2.810056 2.330504 -0.590433 7 C 6.0000 0 12.011 -2.811551 4.533747 0.927919 8 H 1.0000 0 1.008 -1.050817 5.231834 1.703382 9 C 6.0000 0 12.011 -5.023241 5.813766 1.435370 10 H 1.0000 0 1.008 -4.969898 7.496368 2.604258 11 C 6.0000 0 12.011 -7.316342 4.976890 0.462260 12 H 1.0000 0 1.008 -9.045747 5.992977 0.873744 13 C 6.0000 0 12.011 -7.365691 2.817428 -1.041770 14 H 1.0000 0 1.008 -9.142185 2.147631 -1.812939 15 H 1.0000 0 1.008 -5.227698 -0.159129 -2.728210 16 C 6.0000 0 12.011 -5.171740 1.524379 -1.559951 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.474997452125 0.00000000 0.00000000 H 2 1 0 1.091175287548 110.98422517 0.00000000 H 2 1 3 1.091942356564 113.06683998 237.85247393 H 2 1 3 1.099349314604 111.23293752 118.25017898 H 1 2 3 1.086174186677 116.92728171 329.68726223 C 1 2 3 1.403082137260 126.57829539 152.26762615 C 7 1 2 1.415949674829 123.43207818 359.43698904 H 8 7 1 1.083050048655 119.69429812 0.26546142 C 8 7 1 1.378659307080 121.03448461 180.15791972 H 10 8 7 1.084528369664 119.49594603 179.99739562 C 10 8 7 1.390600335652 120.80972519 359.84114731 H 12 10 8 1.083533895900 120.30256539 179.89012319 C 12 10 8 1.392833988233 119.29084704 0.00000000 H 14 12 10 1.084395285494 119.96437469 180.06377154 H 14 12 10 2.134820752483 146.54095156 0.16998055 C 16 14 12 1.084768918517 33.93033363 359.70084269 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.787341232749 0.00000000 0.00000000 H 2 1 0 2.062022457569 110.98422517 0.00000000 H 2 1 3 2.063472007934 113.06683998 237.85247393 H 2 1 3 2.077469130115 111.23293752 118.25017898 H 1 2 3 2.052571746555 116.92728171 329.68726223 C 1 2 3 2.651440982818 126.57829539 152.26762615 C 7 1 2 2.675757104841 123.43207818 359.43698904 H 8 7 1 2.046667981287 119.69429812 0.26546142 C 8 7 1 2.605288522363 121.03448461 180.15791972 H 10 8 7 2.049461603133 119.49594603 179.99739562 C 10 8 7 2.627853796120 120.80972519 359.84114731 H 12 10 8 2.047582320071 120.30256539 179.89012319 C 12 10 8 2.632074787779 119.29084704 0.00000000 H 14 12 10 2.049210110500 119.96437469 180.06377154 H 14 12 10 4.034226567205 146.54095156 0.16998055 C 16 14 12 2.049916174587 33.93033363 359.70084269 ************************************************************ * 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 ... 8.625e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.023 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18864 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18864 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 81.90 (66.05%) Average number of basis functions per batch ... 200.40 (66.36%) Average number of large shells per batch ... 64.55 (78.82%) Average number of large basis fcns per batch ... 156.35 (78.02%) Maximum spatial batch extension ... 18.91, 15.98, 22.44 au Average spatial batch extension ... 0.40, 0.38, 0.42 au Time for grid setup = 0.075 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6996 ( 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 ... 6996 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 412 Average number of shells per batch ... 83.25 (67.14%) Average number of basis functions per batch ... 205.00 (67.88%) Average number of large shells per batch ... 66.75 (80.18%) Average number of large basis fcns per batch ... 163.38 (79.70%) Maximum spatial batch extension ... 15.13, 11.54, 16.43 au Average spatial batch extension ... 0.49, 0.43, 0.51 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8888 ( 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 ... 8888 Total number of batches ... 145 Average number of points per batch ... 61 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.05 (66.17%) Average number of basis functions per batch ... 201.45 (66.71%) Average number of large shells per batch ... 65.50 (79.83%) Average number of large basis fcns per batch ... 158.50 (78.68%) Maximum spatial batch extension ... 16.10, 12.73, 18.30 au Average spatial batch extension ... 0.50, 0.48, 0.56 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16470 ( 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 ... 16470 Total number of batches ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.06 (66.18%) Average number of basis functions per batch ... 200.47 (66.38%) Average number of large shells per batch ... 65.06 (79.28%) Average number of large basis fcns per batch ... 158.35 (78.99%) Maximum spatial batch extension ... 18.98, 15.94, 21.90 au Average spatial batch extension ... 0.39, 0.39, 0.41 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 = 0.277 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 527 GEPOL Volume ... 999.3064 GEPOL Surface-area ... 563.0091 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 -309.6323620459 0.000000000000 0.00008749 0.00000262 0.0005630 0.000959664 1 -309.6323671470 -0.000005101190 0.00015846 0.00000479 0.0004957 0.000856783 2 -309.6323742039 -0.000007056807 0.00025762 0.00000778 0.0004615 0.000696782 *** 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 -309.63238313 -0.0000089232 0.000279 0.000279 0.000372 0.000012 *** Restarting incremental Fock matrix formation *** 4 -309.63238854 -0.0000054160 0.000047 0.000215 0.000038 0.000001 5 -309.63238851 0.0000000299 0.000071 0.000122 0.000023 0.000000 6 -309.63238858 -0.0000000668 0.000009 0.000053 0.000011 0.000000 7 -309.63238858 0.0000000029 0.000012 0.000026 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73279 ( 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 0.4 sec Total number of grid points ... 73279 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4311 Average number of shells per batch ... 77.47 (62.48%) Average number of basis functions per batch ... 187.97 (62.24%) Average number of large shells per batch ... 60.30 (77.84%) Average number of large basis fcns per batch ... 145.14 (77.21%) Maximum spatial batch extension ... 15.73, 17.32, 15.41 au Average spatial batch extension ... 0.26, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000390141 Integrated number of electrons ... 56.999941449 Previous integrated no of electrons ... 56.998189558 Old exchange energy = -5.189259892 Eh New exchange energy = -5.189273356 Eh Exchange energy change after final integration = -0.000013465 Eh Total energy after final integration = -309.632792190 Eh Final COS-X integration done in = 3.013 sec Total Energy : -309.63279219 Eh -8425.53662 eV Last Energy change ... -7.3431e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.766665 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.016665 Total SCF time: 0 days 0 hours 0 min 23 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.632792189904 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : -0.000039985 0.001211411 0.000794170 2 C : -0.000422129 -0.001224837 0.000238948 3 H : -0.000061639 0.000077636 0.000249443 4 H : 0.000084750 0.000194425 0.000076443 5 H : -0.000350222 0.000048395 0.000090683 6 H : 0.000152682 -0.000006131 -0.000047934 7 C : -0.000149655 -0.000149475 -0.000053137 8 C : 0.000338722 -0.000500895 -0.000050463 9 H : -0.000118101 0.000116777 0.000201161 10 C : -0.000420698 -0.000022020 -0.000023659 11 H : -0.000077798 0.000013905 0.000077503 12 C : 0.000114602 -0.000035225 -0.000021992 13 H : -0.000068102 0.000074427 -0.000011172 14 C : -0.000134360 0.000182184 0.000099351 15 H : -0.000045161 0.000062775 -0.000078160 16 H : -0.000021283 0.000047681 0.000007983 17 C : 0.000277731 -0.000002865 -0.000041826 Difference to translation invariance: : -0.0009406462 0.0000881691 0.0015073411 Norm of the cartesian gradient ... 0.0022296180 RMS gradient ... 0.0003122090 MAX gradient ... 0.0012248368 ------- TIMINGS ------- Total SCF gradient time ... 6.153 sec One electron gradient .... 0.066 sec ( 1.1%) Prescreening matrices .... 0.127 sec ( 2.1%) RI-J Coulomb gradient .... 0.564 sec ( 9.2%) COSX gradient .... 3.068 sec ( 49.9%) XC gradient .... 1.709 sec ( 27.8%) CPCM gradient .... 0.307 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.298 sec ( 4.8%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.632792190 Eh Current gradient norm .... 0.002229618 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 .... 0.999935754 Lowest eigenvalues of augmented Hessian: -0.000009088 0.012340283 0.015518109 0.018103794 0.024023083 Length of the computed step .... 0.011335977 The final length of the internal step .... 0.011335977 Converting the step to cartesian space: Initial RMS(Int)= 0.0012835467 Transforming coordinates: Iter 0: RMS(Cart)= 0.0037571393 RMS(Int)= 0.0012808148 Iter 1: RMS(Cart)= 0.0000105702 RMS(Int)= 0.0000062567 Iter 2: RMS(Cart)= 0.0000000513 RMS(Int)= 0.0000000185 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000525691 0.0000050000 NO RMS gradient 0.0001995892 0.0001000000 NO MAX gradient 0.0008454610 0.0003000000 NO RMS step 0.0012835467 0.0020000000 YES MAX step 0.0064025127 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.13 Max(Dihed) 0.37 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 1,C 0) 1.4750 -0.000661 0.0008 1.4758 2. B(H 2,C 1) 1.0912 -0.000089 0.0001 1.0913 3. B(H 3,C 1) 1.0919 0.000005 0.0000 1.0920 4. B(H 4,C 1) 1.0993 -0.000011 -0.0000 1.0993 5. B(H 5,C 0) 1.0862 0.000083 -0.0001 1.0860 6. B(C 6,C 0) 1.4031 -0.000547 0.0004 1.4035 7. B(C 7,C 6) 1.4159 -0.000311 0.0003 1.4163 8. B(H 8,C 7) 1.0831 0.000036 -0.0000 1.0830 9. B(C 9,C 7) 1.3787 0.000202 -0.0002 1.3785 10. B(H 10,C 9) 1.0845 0.000012 -0.0000 1.0845 11. B(C 11,C 9) 1.3906 -0.000168 0.0001 1.3907 12. B(H 12,C 11) 1.0835 0.000028 -0.0000 1.0835 13. B(C 13,C 11) 1.3928 -0.000140 0.0002 1.3930 14. B(H 14,C 13) 1.0844 0.000025 -0.0000 1.0844 15. B(C 16,C 6) 1.4167 -0.000169 0.0002 1.4169 16. B(C 16,H 15) 1.0848 -0.000002 0.0000 1.0848 17. B(C 16,C 13) 1.3752 0.000091 -0.0001 1.3751 18. A(C 1,C 0,H 5) 116.93 -0.000609 0.11 117.03 19. A(C 1,C 0,C 6) 126.58 0.000845 -0.10 126.48 20. A(H 5,C 0,C 6) 116.45 -0.000238 0.03 116.48 21. A(C 0,C 1,H 2) 110.98 0.000242 -0.02 110.96 22. A(H 3,C 1,H 4) 106.36 -0.000042 -0.01 106.35 23. A(C 0,C 1,H 3) 113.07 0.000351 -0.05 113.01 24. A(H 2,C 1,H 3) 108.47 -0.000069 0.01 108.48 25. A(H 2,C 1,H 4) 106.39 0.000169 -0.06 106.34 26. A(C 0,C 1,H 4) 111.23 -0.000663 0.13 111.36 27. A(C 7,C 6,C 16) 116.93 0.000143 -0.03 116.90 28. A(C 0,C 6,C 7) 123.43 0.000055 -0.01 123.42 29. A(C 0,C 6,C 16) 119.64 -0.000198 0.04 119.67 30. A(H 8,C 7,C 9) 119.27 -0.000074 0.02 119.29 31. A(C 6,C 7,C 9) 121.03 -0.000151 0.03 121.06 32. A(C 6,C 7,H 8) 119.69 0.000225 -0.04 119.65 33. A(C 7,C 9,C 11) 120.81 0.000072 -0.01 120.80 34. A(C 7,C 9,H 10) 119.50 -0.000043 0.01 119.50 35. A(H 10,C 9,C 11) 119.69 -0.000030 0.00 119.70 36. A(H 12,C 11,C 13) 120.41 0.000022 -0.00 120.40 37. A(C 9,C 11,C 13) 119.29 0.000005 -0.00 119.29 38. A(C 9,C 11,H 12) 120.30 -0.000027 0.00 120.31 39. A(H 14,C 13,C 16) 119.62 0.000029 -0.00 119.61 40. A(C 11,C 13,C 16) 120.42 -0.000058 0.01 120.43 41. A(C 11,C 13,H 14) 119.96 0.000029 -0.00 119.96 42. A(C 13,C 16,H 15) 119.95 0.000004 -0.00 119.94 43. A(C 6,C 16,H 15) 118.54 0.000007 -0.00 118.54 44. A(C 6,C 16,C 13) 121.51 -0.000011 0.01 121.52 45. D(H 2,C 1,C 0,H 5) -30.31 0.000046 0.08 -30.23 46. D(H 3,C 1,C 0,H 5) -152.46 -0.000297 0.13 -152.33 47. D(H 4,C 1,C 0,H 5) 87.94 -0.000013 0.08 88.02 48. D(H 3,C 1,C 0,C 6) 30.12 -0.000231 -0.05 30.07 49. D(H 2,C 1,C 0,C 6) 152.27 0.000112 -0.09 152.17 50. D(H 4,C 1,C 0,C 6) -89.48 0.000053 -0.09 -89.58 51. D(C 7,C 6,C 0,C 1) -0.56 -0.000078 0.37 -0.20 52. D(C 16,C 6,C 0,C 1) 179.32 -0.000080 0.34 179.66 53. D(C 16,C 6,C 0,H 5) 1.89 -0.000006 0.13 2.02 54. D(C 7,C 6,C 0,H 5) -177.99 -0.000003 0.16 -177.84 55. D(C 9,C 7,C 6,C 16) 0.27 0.000003 -0.01 0.25 56. D(H 8,C 7,C 6,C 16) -179.63 0.000023 -0.04 -179.66 57. D(H 8,C 7,C 6,C 0) 0.27 0.000021 -0.07 0.20 58. D(C 9,C 7,C 6,C 0) -179.84 0.000001 -0.04 -179.89 59. D(H 10,C 9,C 7,C 6) 180.00 0.000010 -0.00 180.00 60. D(C 11,C 9,C 7,H 8) 179.73 -0.000012 0.02 179.75 61. D(C 11,C 9,C 7,C 6) -0.16 0.000008 -0.01 -0.16 62. D(H 10,C 9,C 7,H 8) -0.11 -0.000010 0.02 -0.09 63. D(C 13,C 11,C 9,H 10) 179.85 -0.000010 0.01 179.86 64. D(C 13,C 11,C 9,C 7) 0.01 -0.000009 0.01 0.02 65. D(H 12,C 11,C 9,H 10) -0.27 -0.000006 0.00 -0.26 66. D(H 12,C 11,C 9,C 7) 179.89 -0.000004 0.01 179.90 67. D(C 16,C 13,C 11,H 12) -179.86 -0.000007 0.00 -179.86 68. D(C 16,C 13,C 11,C 9) 0.02 -0.000002 -0.00 0.02 69. D(H 14,C 13,C 11,H 12) 0.18 0.000002 -0.02 0.17 70. D(H 14,C 13,C 11,C 9) -179.94 0.000007 -0.02 -179.96 71. D(H 15,C 16,C 6,C 7) -179.95 -0.000006 0.01 -179.94 72. D(H 15,C 16,C 6,C 0) 0.16 -0.000004 0.04 0.20 73. D(C 13,C 16,C 6,C 7) -0.24 -0.000014 0.03 -0.21 74. D(C 6,C 16,C 13,C 11) 0.10 0.000014 -0.02 0.08 75. D(C 13,C 16,C 6,C 0) 179.86 -0.000012 0.06 179.92 76. D(H 15,C 16,C 13,H 14) -0.24 -0.000004 0.01 -0.22 77. D(H 15,C 16,C 13,C 11) 179.81 0.000005 -0.01 179.80 78. D(C 6,C 16,C 13,H 14) -179.94 0.000004 0.00 -179.94 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.326878 0.504091 -0.618494 C 1.046044 0.815466 -0.175499 H 1.650762 -0.090746 -0.112034 H 1.078125 1.321389 0.791648 H 1.556322 1.478434 -0.888685 H -0.451410 -0.352432 -1.274496 C -1.487102 1.232959 -0.314401 C -1.487402 2.399582 0.488611 H -0.554983 2.768751 0.897611 C -2.657228 3.076970 0.758512 H -2.628239 3.967655 1.376570 C -3.871412 2.633639 0.245294 H -4.786374 3.171283 0.463829 C -3.898411 1.490236 -0.549934 H -4.838997 1.135298 -0.956311 H -2.768377 -0.085437 -1.442756 C -2.737870 0.805881 -0.825206 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.617710 0.952594 -1.168784 1 C 6.0000 0 12.011 1.976737 1.541008 -0.331645 2 H 1.0000 0 1.008 3.119489 -0.171485 -0.211713 3 H 1.0000 0 1.008 2.037361 2.497063 1.495999 4 H 1.0000 0 1.008 2.941023 2.793835 -1.679372 5 H 1.0000 0 1.008 -0.853042 -0.666000 -2.408449 6 C 6.0000 0 12.011 -2.810216 2.329955 -0.594132 7 C 6.0000 0 12.011 -2.810782 4.534553 0.923340 8 H 1.0000 0 1.008 -1.048766 5.232181 1.696238 9 C 6.0000 0 12.011 -5.021433 5.814630 1.433381 10 H 1.0000 0 1.008 -4.966652 7.497781 2.601341 11 C 6.0000 0 12.011 -7.315909 4.976857 0.463539 12 H 1.0000 0 1.008 -9.044937 5.992857 0.876510 13 C 6.0000 0 12.011 -7.366928 2.816138 -1.039225 14 H 1.0000 0 1.008 -9.144379 2.145402 -1.807165 15 H 1.0000 0 1.008 -5.231475 -0.161452 -2.726414 16 C 6.0000 0 12.011 -5.173825 1.522895 -1.559413 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.475843134971 0.00000000 0.00000000 H 2 1 0 1.091298822842 110.96157993 0.00000000 H 2 1 3 1.091952591997 113.01293208 237.89474913 H 2 1 3 1.099338598776 111.36477222 118.25036044 H 1 2 3 1.086038615999 117.02458311 329.77732120 C 1 2 3 1.403510351404 126.47046654 152.16710496 C 7 1 2 1.416275690040 123.42173127 359.79477321 H 8 7 1 1.083037706600 119.65094985 0.19630312 C 8 7 1 1.378475649592 121.06271594 180.11407619 H 10 8 7 1.084507206962 119.50375443 179.99628845 C 10 8 7 1.390747435173 120.79709055 359.83525429 H 12 10 8 1.083500808826 120.30712879 179.89961451 C 12 10 8 1.393014369010 119.29038464 0.02452124 H 14 12 10 1.084354951563 119.96200974 180.04216490 H 14 12 10 2.134678023145 146.55045236 0.17339185 C 16 14 12 1.084779625732 33.93142525 359.69176170 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.788939341723 0.00000000 0.00000000 H 2 1 0 2.062255905441 110.96157993 0.00000000 H 2 1 3 2.063491350099 113.01293208 237.89474913 H 2 1 3 2.077448880135 111.36477222 118.25036044 H 1 2 3 2.052315555102 117.02458311 329.77732120 C 1 2 3 2.652250190277 126.47046654 152.16710496 C 7 1 2 2.676373184306 123.42173127 359.79477321 H 8 7 1 2.046644658185 119.65094985 0.19630312 C 8 7 1 2.604941460008 121.06271594 180.11407619 H 10 8 7 2.049421611423 119.50375443 179.99628845 C 10 8 7 2.628131773930 120.79709055 359.83525429 H 12 10 8 2.047519794564 120.30712879 179.89961451 C 12 10 8 2.632415658047 119.29038464 0.02452124 H 14 12 10 2.049133890415 119.96200974 180.04216490 H 14 12 10 4.033956847845 146.55045236 0.17339185 C 16 14 12 2.049936408292 33.93142525 359.69176170 ************************************************************ * 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 ... 8.627e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18864 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18864 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.03 (66.15%) Average number of basis functions per batch ... 200.93 (66.53%) Average number of large shells per batch ... 64.73 (78.91%) Average number of large basis fcns per batch ... 156.83 (78.05%) Maximum spatial batch extension ... 18.91, 15.98, 22.44 au Average spatial batch extension ... 0.41, 0.39, 0.43 au Time for grid setup = 0.075 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6992 ( 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 ... 6992 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.25 (67.14%) Average number of basis functions per batch ... 205.00 (67.88%) Average number of large shells per batch ... 66.56 (79.95%) Average number of large basis fcns per batch ... 162.69 (79.36%) Maximum spatial batch extension ... 15.12, 11.54, 16.44 au Average spatial batch extension ... 0.48, 0.42, 0.51 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8888 ( 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 ... 8888 Total number of batches ... 143 Average number of points per batch ... 62 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.32 (66.38%) Average number of basis functions per batch ... 202.21 (66.96%) Average number of large shells per batch ... 65.74 (79.86%) Average number of large basis fcns per batch ... 159.32 (78.79%) Maximum spatial batch extension ... 16.10, 12.73, 18.32 au Average spatial batch extension ... 0.48, 0.46, 0.55 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16471 ( 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 ... 16471 Total number of batches ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.50 (66.53%) Average number of basis functions per batch ... 201.68 (66.78%) Average number of large shells per batch ... 65.41 (79.29%) Average number of large basis fcns per batch ... 159.29 (78.98%) Maximum spatial batch extension ... 18.98, 15.94, 21.91 au Average spatial batch extension ... 0.40, 0.39, 0.41 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 = 0.293 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 528 GEPOL Volume ... 999.2867 GEPOL Surface-area ... 563.0596 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 -309.63238529 -309.6323852897 0.000294 0.000294 0.000071 0.000002 *** Restarting incremental Fock matrix formation *** 1 -309.63238757 -0.0000022833 0.000265 0.000553 0.000639 0.000016 2 -309.63239791 -0.0000103355 0.000026 0.000107 0.000096 0.000002 3 -309.63239795 -0.0000000378 0.000044 0.000066 0.000031 0.000001 4 -309.63239800 -0.0000000515 0.000014 0.000040 0.000013 0.000000 5 -309.63239800 -0.0000000002 0.000012 0.000023 0.000006 0.000000 6 -309.63239800 -0.0000000040 0.000003 0.000010 0.000005 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73278 ( 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 0.4 sec Total number of grid points ... 73278 Total number of batches ... 1155 Average number of points per batch ... 63 Average number of grid points per atom ... 4310 Average number of shells per batch ... 77.57 (62.56%) Average number of basis functions per batch ... 188.36 (62.37%) Average number of large shells per batch ... 60.45 (77.93%) Average number of large basis fcns per batch ... 145.58 (77.28%) Maximum spatial batch extension ... 15.73, 17.32, 15.42 au Average spatial batch extension ... 0.26, 0.25, 0.25 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000388553 Integrated number of electrons ... 56.999946104 Previous integrated no of electrons ... 56.998218897 Old exchange energy = -5.189156926 Eh New exchange energy = -5.189170506 Eh Exchange energy change after final integration = -0.000013580 Eh Total energy after final integration = -309.632800136 Eh Final COS-X integration done in = 3.018 sec Total Energy : -309.63280014 Eh -8425.53684 eV Last Energy change ... -1.0826e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.766686 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.016686 Total SCF time: 0 days 0 hours 0 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.632800135831 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : -0.000148550 0.000700445 0.000400546 2 C : -0.000182153 -0.000947003 0.000432292 3 H : -0.000001138 0.000047953 0.000216130 4 H : 0.000060954 0.000241378 0.000086582 5 H : -0.000177903 0.000032519 0.000157015 6 H : 0.000076195 0.000060744 -0.000032149 7 C : -0.000080282 -0.000208118 0.000003696 8 C : 0.000106307 -0.000168631 0.000032068 9 H : -0.000103778 0.000057053 0.000196141 10 C : -0.000197859 0.000019410 0.000050493 11 H : -0.000077790 0.000006527 0.000074547 12 C : 0.000013795 0.000055500 0.000027814 13 H : -0.000053037 0.000062474 -0.000017356 14 C : -0.000086084 0.000011043 -0.000051157 15 H : -0.000020671 0.000062120 -0.000066870 16 H : -0.000020844 0.000045361 0.000011660 17 C : -0.000050616 0.000020841 0.000007025 Difference to translation invariance: : -0.0009434549 0.0000996156 0.0015284783 Norm of the cartesian gradient ... 0.0014861956 RMS gradient ... 0.0002081090 MAX gradient ... 0.0009470029 ------- TIMINGS ------- Total SCF gradient time ... 6.131 sec One electron gradient .... 0.065 sec ( 1.1%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.561 sec ( 9.2%) COSX gradient .... 3.048 sec ( 49.7%) XC gradient .... 1.691 sec ( 27.6%) CPCM gradient .... 0.316 sec ( 5.1%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.306 sec ( 5.0%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.632800136 Eh Current gradient norm .... 0.001486196 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 .... 0.999957279 Lowest eigenvalues of augmented Hessian: -0.000006128 0.012064798 0.015995120 0.018098045 0.023786167 Length of the computed step .... 0.009243804 The final length of the internal step .... 0.009243804 Converting the step to cartesian space: Initial RMS(Int)= 0.0010466547 Transforming coordinates: Iter 0: RMS(Cart)= 0.0029976119 RMS(Int)= 0.0010456759 Iter 1: RMS(Cart)= 0.0000078128 RMS(Int)= 0.0000046531 Iter 2: RMS(Cart)= 0.0000000282 RMS(Int)= 0.0000000133 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000079459 0.0000050000 NO RMS gradient 0.0001149381 0.0001000000 NO MAX gradient 0.0005455776 0.0003000000 NO RMS step 0.0010466547 0.0020000000 YES MAX step 0.0035498509 0.0040000000 YES ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.17 Max(Dihed) 0.20 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 1,C 0) 1.4758 -0.000118 0.0004 1.4762 2. B(H 2,C 1) 1.0913 -0.000033 0.0001 1.0914 3. B(H 3,C 1) 1.0920 0.000030 -0.0001 1.0919 4. B(H 4,C 1) 1.0993 0.000016 -0.0001 1.0993 5. B(H 5,C 0) 1.0860 0.000032 -0.0001 1.0859 6. B(C 6,C 0) 1.4035 -0.000207 0.0004 1.4039 7. B(C 7,C 6) 1.4163 -0.000064 0.0002 1.4165 8. B(H 8,C 7) 1.0830 0.000026 -0.0001 1.0830 9. B(C 9,C 7) 1.3785 0.000076 -0.0002 1.3783 10. B(H 10,C 9) 1.0845 0.000004 -0.0000 1.0845 11. B(C 11,C 9) 1.3907 -0.000047 0.0001 1.3909 12. B(H 12,C 11) 1.0835 0.000007 -0.0000 1.0835 13. B(C 13,C 11) 1.3930 0.000035 0.0000 1.3930 14. B(H 14,C 13) 1.0844 0.000000 -0.0000 1.0843 15. B(C 16,C 6) 1.4169 0.000049 0.0000 1.4170 16. B(C 16,H 15) 1.0848 -0.000001 0.0000 1.0848 17. B(C 16,C 13) 1.3751 0.000002 -0.0000 1.3751 18. A(C 1,C 0,H 5) 117.02 -0.000368 0.14 117.16 19. A(C 1,C 0,C 6) 126.47 0.000546 -0.17 126.30 20. A(H 5,C 0,C 6) 116.47 -0.000179 0.04 116.51 21. A(C 0,C 1,H 2) 110.96 0.000232 -0.05 110.91 22. A(H 3,C 1,H 4) 106.35 -0.000124 0.02 106.37 23. A(C 0,C 1,H 3) 113.01 0.000277 -0.09 112.93 24. A(H 2,C 1,H 3) 108.48 -0.000040 0.01 108.49 25. A(H 2,C 1,H 4) 106.34 0.000039 -0.05 106.29 26. A(C 0,C 1,H 4) 111.36 -0.000407 0.16 111.53 27. A(C 7,C 6,C 16) 116.90 0.000039 -0.02 116.88 28. A(C 0,C 6,C 7) 123.42 -0.000006 -0.00 123.42 29. A(C 0,C 6,C 16) 119.67 -0.000033 0.02 119.70 30. A(H 8,C 7,C 9) 119.29 -0.000064 0.02 119.31 31. A(C 6,C 7,C 9) 121.06 -0.000056 0.02 121.09 32. A(C 6,C 7,H 8) 119.65 0.000120 -0.05 119.60 33. A(C 7,C 9,C 11) 120.80 0.000032 -0.01 120.78 34. A(C 7,C 9,H 10) 119.50 -0.000024 0.01 119.51 35. A(H 10,C 9,C 11) 119.70 -0.000008 0.00 119.70 36. A(H 12,C 11,C 13) 120.40 0.000011 -0.01 120.40 37. A(C 9,C 11,C 13) 119.29 0.000020 -0.00 119.29 38. A(C 9,C 11,H 12) 120.31 -0.000031 0.01 120.32 39. A(H 14,C 13,C 16) 119.61 0.000014 -0.00 119.61 40. A(C 11,C 13,C 16) 120.43 -0.000043 0.01 120.44 41. A(C 11,C 13,H 14) 119.96 0.000029 -0.01 119.95 42. A(C 13,C 16,H 15) 119.94 -0.000005 -0.00 119.94 43. A(C 6,C 16,H 15) 118.54 -0.000003 0.00 118.54 44. A(C 6,C 16,C 13) 121.52 0.000008 0.00 121.52 45. D(H 2,C 1,C 0,H 5) -30.22 0.000045 0.10 -30.12 46. D(H 3,C 1,C 0,H 5) -152.33 -0.000275 0.19 -152.14 47. D(H 4,C 1,C 0,H 5) 88.03 -0.000017 0.11 88.13 48. D(H 3,C 1,C 0,C 6) 30.06 -0.000239 -0.04 30.03 49. D(H 2,C 1,C 0,C 6) 152.17 0.000081 -0.13 152.04 50. D(H 4,C 1,C 0,C 6) -89.58 0.000019 -0.12 -89.70 51. D(C 7,C 6,C 0,C 1) -0.21 -0.000014 0.20 -0.00 52. D(C 16,C 6,C 0,C 1) 179.65 -0.000016 0.19 179.84 53. D(C 16,C 6,C 0,H 5) 2.03 0.000023 -0.05 1.98 54. D(C 7,C 6,C 0,H 5) -177.83 0.000026 -0.03 -177.86 55. D(C 9,C 7,C 6,C 16) 0.25 0.000003 -0.03 0.23 56. D(H 8,C 7,C 6,C 16) -179.66 0.000008 -0.04 -179.71 57. D(H 8,C 7,C 6,C 0) 0.20 0.000005 -0.05 0.14 58. D(C 9,C 7,C 6,C 0) -179.89 0.000001 -0.04 -179.92 59. D(H 10,C 9,C 7,C 6) 180.00 0.000003 -0.00 180.00 60. D(C 11,C 9,C 7,H 8) 179.75 -0.000003 0.02 179.77 61. D(C 11,C 9,C 7,C 6) -0.16 0.000002 0.00 -0.16 62. D(H 10,C 9,C 7,H 8) -0.09 -0.000001 0.01 -0.07 63. D(C 13,C 11,C 9,H 10) 179.86 -0.000006 0.02 179.88 64. D(C 13,C 11,C 9,C 7) 0.02 -0.000004 0.02 0.04 65. D(H 12,C 11,C 9,H 10) -0.26 -0.000004 0.01 -0.25 66. D(H 12,C 11,C 9,C 7) 179.90 -0.000003 0.01 179.91 67. D(C 16,C 13,C 11,H 12) -179.86 0.000000 -0.01 -179.87 68. D(C 16,C 13,C 11,C 9) 0.02 0.000002 -0.01 0.00 69. D(H 14,C 13,C 11,H 12) 0.17 0.000000 -0.01 0.16 70. D(H 14,C 13,C 11,C 9) -179.96 0.000002 -0.02 -179.98 71. D(H 15,C 16,C 6,C 7) -179.94 -0.000003 0.02 -179.92 72. D(H 15,C 16,C 6,C 0) 0.20 -0.000001 0.03 0.23 73. D(C 13,C 16,C 6,C 7) -0.21 -0.000006 0.03 -0.18 74. D(C 6,C 16,C 13,C 11) 0.08 0.000003 -0.01 0.07 75. D(C 13,C 16,C 6,C 0) 179.92 -0.000003 0.04 179.96 76. D(H 15,C 16,C 13,H 14) -0.22 0.000001 0.00 -0.22 77. D(H 15,C 16,C 13,C 11) 179.80 0.000000 -0.00 179.80 78. D(C 6,C 16,C 13,H 14) -179.94 0.000003 -0.01 -179.95 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.326560 0.503720 -0.621730 C 1.045100 0.816935 -0.174871 H 1.650193 -0.089110 -0.110403 H 1.072330 1.321082 0.793270 H 1.558841 1.480926 -0.884525 H -0.450917 -0.353219 -1.277001 C -1.487042 1.232339 -0.316113 C -1.486744 2.399176 0.486958 H -0.553646 2.767527 0.895001 C -2.655929 3.076882 0.757993 H -2.626200 3.967554 1.376006 C -3.870741 2.633678 0.245824 H -4.785480 3.171447 0.464879 C -3.898569 1.489985 -0.549007 H -4.839631 1.135058 -0.954262 H -2.769924 -0.086240 -1.442497 C -2.738512 0.805278 -0.825262 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.617110 0.951893 -1.174899 1 C 6.0000 0 12.011 1.974953 1.543784 -0.330458 2 H 1.0000 0 1.008 3.118413 -0.168394 -0.208632 3 H 1.0000 0 1.008 2.026409 2.496483 1.499063 4 H 1.0000 0 1.008 2.945783 2.798544 -1.671509 5 H 1.0000 0 1.008 -0.852109 -0.667487 -2.413183 6 C 6.0000 0 12.011 -2.810102 2.328784 -0.597367 7 C 6.0000 0 12.011 -2.809539 4.533785 0.920217 8 H 1.0000 0 1.008 -1.046240 5.229869 1.691306 9 C 6.0000 0 12.011 -5.018978 5.814465 1.432398 10 H 1.0000 0 1.008 -4.962798 7.497591 2.600274 11 C 6.0000 0 12.011 -7.314640 4.976930 0.464541 12 H 1.0000 0 1.008 -9.043247 5.993166 0.878495 13 C 6.0000 0 12.011 -7.367227 2.815663 -1.037473 14 H 1.0000 0 1.008 -9.145577 2.144949 -1.803294 15 H 1.0000 0 1.008 -5.234397 -0.162969 -2.725925 16 C 6.0000 0 12.011 -5.175037 1.521755 -1.559519 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.476224991230 0.00000000 0.00000000 H 2 1 0 1.091426624025 110.90872309 0.00000000 H 2 1 3 1.091879980177 112.92565641 237.98472652 H 2 1 3 1.099282205504 111.52964906 118.25968389 H 1 2 3 1.085904850025 117.16178355 329.87768607 C 1 2 3 1.403925074487 126.30177682 152.03935723 C 7 1 2 1.416485122398 123.41926869 0.00000000 H 8 7 1 1.082983432441 119.60213606 0.14445064 C 8 7 1 1.378310052816 121.08723438 180.07622326 H 10 8 7 1.084490692986 119.51327548 179.99590794 C 10 8 7 1.390868717879 120.78438323 359.83704980 H 12 10 8 1.083479867808 120.31718065 179.91110490 C 12 10 8 1.393041812386 119.28594404 0.04305994 H 14 12 10 1.084344366713 119.95427172 180.02432984 H 14 12 10 2.134630752832 146.56344674 0.16123746 C 16 14 12 1.084790385155 33.93217361 359.68981286 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.789660945474 0.00000000 0.00000000 H 2 1 0 2.062497414678 110.90872309 0.00000000 H 2 1 3 2.063354133647 112.92565641 237.98472652 H 2 1 3 2.077342312296 111.52964906 118.25968389 H 1 2 3 2.052062774045 117.16178355 329.87768607 C 1 2 3 2.653033903326 126.30177682 152.03935723 C 7 1 2 2.676768954107 123.41926869 0.00000000 H 8 7 1 2.046542094888 119.60213606 0.14445064 C 8 7 1 2.604628527453 121.08723438 180.07622326 H 10 8 7 2.049390404531 119.51327548 179.99590794 C 10 8 7 2.628360965030 120.78438323 359.83704980 H 12 10 8 2.047480221775 120.31718065 179.91110490 C 12 10 8 2.632467518510 119.28594404 0.04305994 H 14 12 10 2.049113887947 119.95427172 180.02432984 H 14 12 10 4.033867519898 146.56344674 0.16123746 C 16 14 12 2.049956740654 33.93217361 359.68981286 ************************************************************ * 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 ... 8.626e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.025 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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18864 ( 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 ... 18864 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.00 (66.13%) Average number of basis functions per batch ... 200.75 (66.47%) Average number of large shells per batch ... 64.58 (78.75%) Average number of large basis fcns per batch ... 156.43 (77.92%) Maximum spatial batch extension ... 18.91, 15.98, 22.44 au Average spatial batch extension ... 0.40, 0.38, 0.42 au Time for grid setup = 0.073 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6992 ( 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 ... 6992 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.06 (66.99%) Average number of basis functions per batch ... 204.81 (67.82%) Average number of large shells per batch ... 66.38 (79.91%) Average number of large basis fcns per batch ... 162.25 (79.22%) Maximum spatial batch extension ... 15.12, 11.54, 16.46 au Average spatial batch extension ... 0.49, 0.42, 0.51 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8886 ( 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 ... 8886 Total number of batches ... 143 Average number of points per batch ... 62 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.37 (66.43%) Average number of basis functions per batch ... 202.47 (67.04%) Average number of large shells per batch ... 65.84 (79.94%) Average number of large basis fcns per batch ... 159.63 (78.84%) Maximum spatial batch extension ... 16.10, 12.74, 18.33 au Average spatial batch extension ... 0.48, 0.46, 0.55 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16469 ( 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 ... 16469 Total number of batches ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.32 (66.39%) Average number of basis functions per batch ... 201.26 (66.64%) Average number of large shells per batch ... 65.38 (79.42%) Average number of large basis fcns per batch ... 159.21 (79.10%) Maximum spatial batch extension ... 18.98, 15.94, 21.92 au Average spatial batch extension ... 0.40, 0.39, 0.41 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 = 0.273 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 528 GEPOL Volume ... 999.3122 GEPOL Surface-area ... 563.0576 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 -309.63240362 -309.6324036177 0.000209 0.000209 0.000061 0.000001 *** Restarting incremental Fock matrix formation *** 1 -309.63240503 -0.0000014153 0.000188 0.000267 0.000549 0.000012 2 -309.63241139 -0.0000063603 0.000019 0.000073 0.000042 0.000001 3 -309.63241141 -0.0000000175 0.000031 0.000052 0.000023 0.000000 4 -309.63241144 -0.0000000310 0.000012 0.000035 0.000008 0.000000 5 -309.63241144 0.0000000060 0.000010 0.000020 0.000004 0.000000 6 -309.63241144 -0.0000000067 0.000003 0.000009 0.000002 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) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73272 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73272 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4310 Average number of shells per batch ... 77.14 (62.21%) Average number of basis functions per batch ... 187.10 (61.95%) Average number of large shells per batch ... 60.21 (78.05%) Average number of large basis fcns per batch ... 145.03 (77.52%) Maximum spatial batch extension ... 15.73, 17.32, 15.42 au Average spatial batch extension ... 0.26, 0.26, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000381709 Integrated number of electrons ... 56.999955318 Previous integrated no of electrons ... 56.998283788 Old exchange energy = -5.189115838 Eh New exchange energy = -5.189129673 Eh Exchange energy change after final integration = -0.000013835 Eh Total energy after final integration = -309.632806993 Eh Final COS-X integration done in = 3.014 sec Total Energy : -309.63280699 Eh -8425.53702 eV Last Energy change ... -6.0566e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8858e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.766686 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.016686 Total SCF time: 0 days 0 hours 0 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.632806992809 ------------------------- -------------------- ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 C : -0.000076892 0.000118595 0.000028477 2 C : -0.000145937 -0.000494487 0.000542584 3 H : -0.000006254 -0.000005196 0.000166512 4 H : -0.000032598 0.000244149 0.000066699 5 H : -0.000001901 -0.000011741 0.000234356 6 H : -0.000006689 0.000078999 0.000017052 7 C : -0.000029389 -0.000152878 0.000103941 8 C : -0.000097678 0.000075025 0.000140822 9 H : -0.000090243 -0.000029289 0.000166120 10 C : -0.000016560 0.000040356 0.000094267 11 H : -0.000083651 -0.000000956 0.000072001 12 C : -0.000073699 0.000085817 0.000030568 13 H : -0.000050002 0.000050399 -0.000028777 14 C : -0.000021737 -0.000044639 -0.000086540 15 H : -0.000012793 0.000065644 -0.000061648 16 H : -0.000016125 0.000040905 0.000015398 17 C : -0.000177777 0.000041114 0.000035535 Difference to translation invariance: : -0.0009399263 0.0001018197 0.0015373667 Norm of the cartesian gradient ... 0.0009693899 RMS gradient ... 0.0001357417 MAX gradient ... 0.0005425844 ------- TIMINGS ------- Total SCF gradient time ... 6.135 sec One electron gradient .... 0.064 sec ( 1.0%) Prescreening matrices .... 0.126 sec ( 2.1%) RI-J Coulomb gradient .... 0.561 sec ( 9.1%) COSX gradient .... 3.045 sec ( 49.6%) XC gradient .... 1.712 sec ( 27.9%) CPCM gradient .... 0.306 sec ( 5.0%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.297 sec ( 4.8%) ------------------------------------------------------------------------------ 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 .... 17 Number of internal coordinates .... 78 Current Energy .... -309.632806993 Eh Current gradient norm .... 0.000969390 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 .... 0.999997704 Lowest eigenvalues of augmented Hessian: -0.000000806 0.012242986 0.015962339 0.018156157 0.023965820 Length of the computed step .... 0.002143101 The final length of the internal step .... 0.002143101 Converting the step to cartesian space: Initial RMS(Int)= 0.0002426584 Transforming coordinates: Iter 0: RMS(Cart)= 0.0004663515 RMS(Int)= 0.0002425920 Iter 1: RMS(Cart)= 0.0000002371 RMS(Int)= 0.0000001699 Iter 2: RMS(Cart)= 0.0000000002 RMS(Int)= 0.0000000001 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000068570 0.0000050000 NO RMS gradient 0.0000544236 0.0001000000 YES MAX gradient 0.0002235042 0.0003000000 YES RMS step 0.0002426584 0.0020000000 YES MAX step 0.0010301162 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 0.06 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4762 0.000096 -0.0000 1.4762 2. B(H 2,C 1) 1.0914 0.000006 0.0000 1.0915 3. B(H 3,C 1) 1.0919 0.000009 -0.0000 1.0919 4. B(H 4,C 1) 1.0993 0.000022 -0.0000 1.0992 5. B(H 5,C 0) 1.0859 -0.000002 -0.0000 1.0859 6. B(C 6,C 0) 1.4039 0.000030 0.0001 1.4040 7. B(C 7,C 6) 1.4165 0.000090 -0.0000 1.4164 8. B(H 8,C 7) 1.0830 -0.000004 -0.0000 1.0830 9. B(C 9,C 7) 1.3783 -0.000032 -0.0000 1.3783 10. B(H 10,C 9) 1.0845 -0.000004 0.0000 1.0845 11. B(C 11,C 9) 1.3909 0.000034 -0.0000 1.3909 12. B(H 12,C 11) 1.0835 -0.000004 0.0000 1.0835 13. B(C 13,C 11) 1.3930 0.000099 -0.0001 1.3930 14. B(H 14,C 13) 1.0843 -0.000010 0.0000 1.0844 15. B(C 16,C 6) 1.4170 0.000095 -0.0001 1.4169 16. B(C 16,H 15) 1.0848 0.000000 0.0000 1.0848 17. B(C 16,C 13) 1.3751 -0.000038 0.0000 1.3751 18. A(C 1,C 0,H 5) 117.16 -0.000022 0.03 117.19 19. A(C 1,C 0,C 6) 126.30 0.000026 -0.04 126.26 20. A(H 5,C 0,C 6) 116.50 -0.000004 0.00 116.51 21. A(C 0,C 1,H 2) 110.91 0.000130 -0.03 110.88 22. A(H 3,C 1,H 4) 106.37 -0.000163 0.03 106.40 23. A(C 0,C 1,H 3) 112.93 0.000117 -0.04 112.89 24. A(H 2,C 1,H 3) 108.49 0.000053 -0.01 108.48 25. A(H 2,C 1,H 4) 106.29 -0.000064 0.00 106.29 26. A(C 0,C 1,H 4) 111.53 -0.000091 0.04 111.57 27. A(C 7,C 6,C 16) 116.88 -0.000021 -0.00 116.88 28. A(C 0,C 6,C 7) 123.42 -0.000066 0.01 123.43 29. A(C 0,C 6,C 16) 119.70 0.000087 -0.01 119.69 30. A(H 8,C 7,C 9) 119.31 -0.000017 0.01 119.32 31. A(C 6,C 7,C 9) 121.09 0.000025 0.00 121.09 32. A(C 6,C 7,H 8) 119.60 -0.000008 -0.01 119.59 33. A(C 7,C 9,C 11) 120.78 -0.000015 -0.00 120.78 34. A(C 7,C 9,H 10) 119.51 0.000004 0.00 119.51 35. A(H 10,C 9,C 11) 119.70 0.000011 -0.00 119.70 36. A(H 12,C 11,C 13) 120.40 0.000002 -0.00 120.39 37. A(C 9,C 11,C 13) 119.29 0.000014 -0.00 119.28 38. A(C 9,C 11,H 12) 120.32 -0.000016 0.00 120.32 39. A(H 14,C 13,C 16) 119.61 -0.000005 0.00 119.61 40. A(C 11,C 13,C 16) 120.44 -0.000001 0.00 120.44 41. A(C 11,C 13,H 14) 119.95 0.000006 -0.00 119.95 42. A(C 13,C 16,H 15) 119.94 0.000005 -0.00 119.94 43. A(C 6,C 16,H 15) 118.54 -0.000003 0.00 118.54 44. A(C 6,C 16,C 13) 121.52 -0.000001 0.00 121.52 45. D(H 2,C 1,C 0,H 5) -30.12 0.000028 0.00 -30.12 46. D(H 3,C 1,C 0,H 5) -152.14 -0.000220 0.06 -152.08 47. D(H 4,C 1,C 0,H 5) 88.14 -0.000027 0.01 88.15 48. D(H 3,C 1,C 0,C 6) 30.02 -0.000224 0.04 30.06 49. D(H 2,C 1,C 0,C 6) 152.04 0.000024 -0.02 152.02 50. D(H 4,C 1,C 0,C 6) -89.70 -0.000030 -0.01 -89.71 51. D(C 7,C 6,C 0,C 1) -0.01 0.000008 0.01 0.00 52. D(C 16,C 6,C 0,C 1) 179.84 0.000011 -0.00 179.84 53. D(C 16,C 6,C 0,H 5) 1.99 0.000008 -0.02 1.96 54. D(C 7,C 6,C 0,H 5) -177.86 0.000005 -0.01 -177.87 55. D(C 9,C 7,C 6,C 16) 0.23 -0.000005 0.01 0.24 56. D(H 8,C 7,C 6,C 16) -179.70 -0.000008 0.01 -179.69 57. D(H 8,C 7,C 6,C 0) 0.14 -0.000005 0.00 0.14 58. D(C 9,C 7,C 6,C 0) -179.92 -0.000001 -0.00 -179.93 59. D(H 10,C 9,C 7,C 6) 180.00 0.000001 -0.00 179.99 60. D(C 11,C 9,C 7,H 8) 179.77 0.000005 -0.01 179.76 61. D(C 11,C 9,C 7,C 6) -0.16 0.000001 -0.00 -0.17 62. D(H 10,C 9,C 7,H 8) -0.07 0.000005 -0.01 -0.08 63. D(C 13,C 11,C 9,H 10) 179.88 0.000002 0.00 179.88 64. D(C 13,C 11,C 9,C 7) 0.04 0.000001 -0.00 0.04 65. D(H 12,C 11,C 9,H 10) -0.25 -0.000001 0.00 -0.24 66. D(H 12,C 11,C 9,C 7) 179.91 -0.000001 0.00 179.92 67. D(C 16,C 13,C 11,H 12) -179.87 0.000002 -0.00 -179.87 68. D(C 16,C 13,C 11,C 9) 0.00 -0.000001 0.00 0.00 69. D(H 14,C 13,C 11,H 12) 0.16 -0.000000 -0.00 0.16 70. D(H 14,C 13,C 11,C 9) -179.98 -0.000003 0.00 -179.97 71. D(H 15,C 16,C 6,C 7) -179.92 0.000003 -0.00 -179.92 72. D(H 15,C 16,C 6,C 0) 0.23 0.000000 0.01 0.24 73. D(C 13,C 16,C 6,C 7) -0.18 0.000005 -0.01 -0.19 74. D(C 6,C 16,C 13,C 11) 0.07 -0.000003 0.00 0.07 75. D(C 13,C 16,C 6,C 0) 179.96 0.000002 0.00 179.97 76. D(H 15,C 16,C 13,H 14) -0.22 0.000001 -0.00 -0.22 77. D(H 15,C 16,C 13,C 11) 179.80 -0.000000 0.00 179.80 78. D(C 6,C 16,C 13,H 14) -179.95 -0.000001 0.00 -179.95 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 16 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.326555 0.503528 -0.622077 C 1.044900 0.817305 -0.175010 H 1.649853 -0.088845 -0.110291 H 1.071146 1.320829 0.793457 H 1.559162 1.481347 -0.884173 H -0.451099 -0.353548 -1.277092 C -1.486937 1.232305 -0.316141 C -1.486598 2.399161 0.486822 H -0.553391 2.767505 0.894609 C -2.655768 3.076844 0.757963 H -2.626021 3.967520 1.375975 C -3.870616 2.633617 0.245906 H -4.785380 3.171351 0.464946 C -3.898429 1.489986 -0.548873 H -4.839522 1.135063 -0.954089 H -2.769822 -0.086232 -1.442456 C -2.738354 0.805283 -0.825218 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.617099 0.951531 -1.175555 1 C 6.0000 0 12.011 1.974576 1.544482 -0.330721 2 H 1.0000 0 1.008 3.117771 -0.167893 -0.208419 3 H 1.0000 0 1.008 2.024173 2.496005 1.499417 4 H 1.0000 0 1.008 2.946388 2.799341 -1.670844 5 H 1.0000 0 1.008 -0.852454 -0.668109 -2.413354 6 C 6.0000 0 12.011 -2.809903 2.328720 -0.597419 7 C 6.0000 0 12.011 -2.809263 4.533757 0.919960 8 H 1.0000 0 1.008 -1.045758 5.229827 1.690567 9 C 6.0000 0 12.011 -5.018675 5.814393 1.432343 10 H 1.0000 0 1.008 -4.962460 7.497526 2.600216 11 C 6.0000 0 12.011 -7.314404 4.976814 0.464696 12 H 1.0000 0 1.008 -9.043057 5.992984 0.878620 13 C 6.0000 0 12.011 -7.366963 2.815666 -1.037220 14 H 1.0000 0 1.008 -9.145371 2.144957 -1.802967 15 H 1.0000 0 1.008 -5.234204 -0.162955 -2.725847 16 C 6.0000 0 12.011 -5.174740 1.521765 -1.559435 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.476215790063 0.00000000 0.00000000 H 2 1 0 1.091450508218 110.88054350 0.00000000 H 2 1 3 1.091858484591 112.89079305 238.04210522 H 2 1 3 1.099239742131 111.57123836 118.26972576 H 1 2 3 1.085880633814 117.19390269 329.87963846 C 1 2 3 1.403994385423 126.26431000 152.02108183 C 7 1 2 1.416439333933 123.43152531 0.00000000 H 8 7 1 1.082978468770 119.59422531 0.14484498 C 8 7 1 1.378307795213 121.08821344 180.07301031 H 10 8 7 1.084493800753 119.51438869 179.99120026 C 10 8 7 1.390865557094 120.78430385 359.83242913 H 12 10 8 1.083480039936 120.32152672 179.91515085 C 12 10 8 1.392960404050 119.28338710 0.04288178 H 14 12 10 1.084355652525 119.95190279 180.02737979 H 14 12 10 2.134645335829 146.56579850 0.16231859 C 16 14 12 1.084791886725 33.93332066 359.68992940 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.789643557790 0.00000000 0.00000000 H 2 1 0 2.062542549262 110.88054350 0.00000000 H 2 1 3 2.063313512876 112.89079305 238.04210522 H 2 1 3 2.077262068150 111.57123836 118.26972576 H 1 2 3 2.052017012037 117.19390269 329.87963846 C 1 2 3 2.653164882012 126.26431000 152.02108183 C 7 1 2 2.676682426447 123.43152531 0.00000000 H 8 7 1 2.046532714908 119.59422531 0.14484498 C 8 7 1 2.604624261202 121.08821344 180.07301031 H 10 8 7 2.049396277358 119.51438869 179.99120026 C 10 8 7 2.628354992012 120.78430385 359.83242913 H 12 10 8 2.047480547049 120.32152672 179.91515085 C 12 10 8 2.632313679051 119.28338710 0.04288178 H 14 12 10 2.049135215042 119.95190279 180.02737979 H 14 12 10 4.033895077769 146.56579850 0.16231859 C 16 14 12 2.049959578210 33.93332066 359.68992940 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12H basis set group => 2 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16C 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 ... 214 # of primitive gaussian functions ... 440 # of contracted shells ... 124 # of contracted basis functions ... 302 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 264 # of primitive gaussian functions ... 704 # of contracted shells ... 165 # of contracted aux-basis functions ... 491 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) 7090 of 7750 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.002 sec) Shell pair data done in ( 0.005 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.272 sec ( 0.005 min) One electron matrix time ... 0.041 sec ( 0.001 min) = 15.1% Schwartz matrix evaluation time ... 0.194 sec ( 0.003 min) = 71.5% Two index repulsion integral time ... 0.005 sec ( 0.000 min) = 1.9% Cholesky decomposition of V ... 0.004 sec ( 0.000 min) = 1.5% 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 .... 491 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... EtPhyl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 57 Basis Dimension Dim .... 302 Nuclear Repulsion ENuc .... 329.9280294182 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.624e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.024 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: EtPhyl.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) ... 20394 ( 0.0 sec) # of grid points (after weights+screening) ... 18863 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18863 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 1110 Average number of shells per batch ... 82.00 (66.13%) Average number of basis functions per batch ... 200.75 (66.47%) Average number of large shells per batch ... 64.65 (78.84%) Average number of large basis fcns per batch ... 156.70 (78.06%) Maximum spatial batch extension ... 18.91, 15.98, 22.44 au Average spatial batch extension ... 0.40, 0.38, 0.42 au Time for grid setup = 0.072 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) ... 7520 ( 0.0 sec) # of grid points (after weights+screening) ... 6992 ( 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 ... 6992 Total number of batches ... 118 Average number of points per batch ... 59 Average number of grid points per atom ... 411 Average number of shells per batch ... 83.12 (67.04%) Average number of basis functions per batch ... 205.12 (67.92%) Average number of large shells per batch ... 66.38 (79.85%) Average number of large basis fcns per batch ... 162.25 (79.10%) Maximum spatial batch extension ... 15.12, 11.54, 16.46 au Average spatial batch extension ... 0.49, 0.42, 0.51 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) ... 9572 ( 0.0 sec) # of grid points (after weights+screening) ... 8885 ( 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 ... 8885 Total number of batches ... 143 Average number of points per batch ... 62 Average number of grid points per atom ... 523 Average number of shells per batch ... 82.37 (66.43%) Average number of basis functions per batch ... 202.47 (67.04%) Average number of large shells per batch ... 65.84 (79.94%) Average number of large basis fcns per batch ... 159.63 (78.84%) Maximum spatial batch extension ... 16.10, 12.74, 18.34 au Average spatial batch extension ... 0.48, 0.46, 0.55 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) ... 17756 ( 0.0 sec) # of grid points (after weights+screening) ... 16470 ( 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 ... 16470 Total number of batches ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 969 Average number of shells per batch ... 82.35 (66.41%) Average number of basis functions per batch ... 201.29 (66.65%) Average number of large shells per batch ... 65.38 (79.39%) Average number of large basis fcns per batch ... 159.21 (79.09%) Maximum spatial batch extension ... 18.98, 15.94, 21.92 au Average spatial batch extension ... 0.40, 0.39, 0.41 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 = 0.270 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 528 GEPOL Volume ... 999.3098 GEPOL Surface-area ... 563.0443 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 -309.63241265 -309.6324126484 0.000038 0.000038 0.000012 0.000000 *** Restarting incremental Fock matrix formation *** 1 -309.63241269 -0.0000000373 0.000034 0.000102 0.000107 0.000003 2 -309.63241286 -0.0000001714 0.000005 0.000034 0.000008 0.000000 3 -309.63241286 -0.0000000046 0.000006 0.000018 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80242 ( 0.0 sec) # of grid points (after weights+screening) ... 73270 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 73270 Total number of batches ... 1154 Average number of points per batch ... 63 Average number of grid points per atom ... 4310 Average number of shells per batch ... 77.06 (62.15%) Average number of basis functions per batch ... 186.99 (61.92%) Average number of large shells per batch ... 60.03 (77.90%) Average number of large basis fcns per batch ... 144.61 (77.33%) Maximum spatial batch extension ... 15.73, 17.32, 15.42 au Average spatial batch extension ... 0.26, 0.25, 0.26 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... -0.000381053 Integrated number of electrons ... 56.999956706 Previous integrated no of electrons ... 56.998288922 Old exchange energy = -5.189129586 Eh New exchange energy = -5.189143438 Eh Exchange energy change after final integration = -0.000013852 Eh Total energy after final integration = -309.632807771 Eh Final COS-X integration done in = 2.989 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -309.63280777 Eh -8425.53705 eV Components: Nuclear Repulsion : 329.92802942 Eh 8977.79810 eV Electronic Energy : -639.56083719 Eh -17403.33515 eV One Electron Energy: -1070.71044620 Eh -29135.51246 eV Two Electron Energy: 431.14960901 Eh 11732.17731 eV CPCM Dielectric : -0.00625175 Eh -0.17012 eV Virial components: Potential Energy : -617.85005975 Eh -16812.55486 eV Kinetic Energy : 308.21725198 Eh 8387.01781 eV Virial Ratio : 2.00459272 DFT components: N(Alpha) : 28.999980540252 electrons N(Beta) : 27.999976165326 electrons N(Total) : 56.999956705578 electrons E(X) : -38.710602421877 Eh E(C) : -2.212018509093 Eh E(XC) : -40.922620930970 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03079942 Charge-correction : 0.00001438 Eh 0.00039 eV Free-energy (cav+disp) : 0.00380466 Eh 0.10353 eV Corrected G(solv) : -309.62898873 Eh -8425.43312 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.7451e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.0886e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.6882e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.1227e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (EtPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (EtPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (EtPhyl.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 : 0.766679 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.016679 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.044516 -273.3252 1 1.0000 -10.043792 -273.3055 2 1.0000 -10.035816 -273.0884 3 1.0000 -10.035308 -273.0746 4 1.0000 -10.034861 -273.0624 5 1.0000 -10.034306 -273.0473 6 1.0000 -10.033599 -273.0281 7 1.0000 -10.024024 -272.7676 8 1.0000 -0.834809 -22.7163 9 1.0000 -0.766508 -20.8577 10 1.0000 -0.722684 -19.6652 11 1.0000 -0.700407 -19.0591 12 1.0000 -0.617827 -16.8119 13 1.0000 -0.580395 -15.7933 14 1.0000 -0.543307 -14.7841 15 1.0000 -0.490785 -13.3549 16 1.0000 -0.450908 -12.2698 17 1.0000 -0.431608 -11.7446 18 1.0000 -0.411534 -11.1984 19 1.0000 -0.400944 -10.9102 20 1.0000 -0.398043 -10.8313 21 1.0000 -0.374702 -10.1962 22 1.0000 -0.361749 -9.8437 23 1.0000 -0.347735 -9.4624 24 1.0000 -0.329710 -8.9719 25 1.0000 -0.312539 -8.5046 26 1.0000 -0.276438 -7.5223 27 1.0000 -0.254336 -6.9208 28 1.0000 -0.164981 -4.4894 29 0.0000 -0.025336 -0.6894 30 0.0000 -0.000059 -0.0016 31 0.0000 0.042725 1.1626 32 0.0000 0.055115 1.4998 33 0.0000 0.063062 1.7160 34 0.0000 0.089180 2.4267 35 0.0000 0.091941 2.5018 36 0.0000 0.106686 2.9031 37 0.0000 0.116331 3.1655 38 0.0000 0.123435 3.3588 39 0.0000 0.132489 3.6052 40 0.0000 0.137002 3.7280 41 0.0000 0.142445 3.8761 42 0.0000 0.160373 4.3640 43 0.0000 0.185371 5.0442 44 0.0000 0.194838 5.3018 45 0.0000 0.199642 5.4325 46 0.0000 0.213668 5.8142 47 0.0000 0.214081 5.8254 48 0.0000 0.226959 6.1759 49 0.0000 0.234334 6.3765 50 0.0000 0.239903 6.5281 51 0.0000 0.251071 6.8320 52 0.0000 0.253187 6.8896 53 0.0000 0.268247 7.2994 54 0.0000 0.273134 7.4324 55 0.0000 0.292377 7.9560 56 0.0000 0.306615 8.3434 57 0.0000 0.319377 8.6907 58 0.0000 0.329680 8.9710 59 0.0000 0.341435 9.2909 60 0.0000 0.346999 9.4423 61 0.0000 0.355716 9.6795 62 0.0000 0.368468 10.0265 63 0.0000 0.374356 10.1867 64 0.0000 0.388600 10.5743 65 0.0000 0.403645 10.9837 66 0.0000 0.410114 11.1598 67 0.0000 0.413390 11.2489 68 0.0000 0.420312 11.4373 69 0.0000 0.429109 11.6766 70 0.0000 0.437137 11.8951 71 0.0000 0.454378 12.3643 72 0.0000 0.465084 12.6556 73 0.0000 0.468837 12.7577 74 0.0000 0.480440 13.0734 75 0.0000 0.487895 13.2763 76 0.0000 0.492303 13.3962 77 0.0000 0.507829 13.8187 78 0.0000 0.516030 14.0419 79 0.0000 0.539352 14.6765 80 0.0000 0.569481 15.4964 81 0.0000 0.572895 15.5893 82 0.0000 0.586681 15.9644 83 0.0000 0.619111 16.8469 84 0.0000 0.640493 17.4287 85 0.0000 0.652627 17.7589 86 0.0000 0.666868 18.1464 87 0.0000 0.676142 18.3987 88 0.0000 0.686425 18.6786 89 0.0000 0.700456 19.0604 90 0.0000 0.722233 19.6530 91 0.0000 0.731306 19.8999 92 0.0000 0.747904 20.3515 93 0.0000 0.770689 20.9715 94 0.0000 0.793909 21.6034 95 0.0000 0.814217 22.1560 96 0.0000 0.817172 22.2364 97 0.0000 0.834611 22.7109 98 0.0000 0.854969 23.2649 99 0.0000 0.869123 23.6500 100 0.0000 0.881796 23.9949 101 0.0000 0.905635 24.6436 102 0.0000 0.934876 25.4393 103 0.0000 0.947221 25.7752 104 0.0000 0.978123 26.6161 105 0.0000 0.984249 26.7828 106 0.0000 0.996608 27.1191 107 0.0000 1.002838 27.2886 108 0.0000 1.034639 28.1540 109 0.0000 1.064258 28.9599 110 0.0000 1.067569 29.0500 111 0.0000 1.071950 29.1693 112 0.0000 1.131399 30.7869 113 0.0000 1.155492 31.4425 114 0.0000 1.179980 32.1089 115 0.0000 1.193945 32.4889 116 0.0000 1.200063 32.6554 117 0.0000 1.214371 33.0447 118 0.0000 1.220767 33.2188 119 0.0000 1.238773 33.7087 120 0.0000 1.250807 34.0362 121 0.0000 1.282884 34.9090 122 0.0000 1.291629 35.1470 123 0.0000 1.310434 35.6587 124 0.0000 1.365002 37.1436 125 0.0000 1.381182 37.5839 126 0.0000 1.386185 37.7200 127 0.0000 1.427948 38.8564 128 0.0000 1.450077 39.4586 129 0.0000 1.454374 39.5755 130 0.0000 1.465618 39.8815 131 0.0000 1.480496 40.2863 132 0.0000 1.489149 40.5218 133 0.0000 1.506269 40.9877 134 0.0000 1.529965 41.6325 135 0.0000 1.545494 42.0550 136 0.0000 1.557586 42.3841 137 0.0000 1.577229 42.9186 138 0.0000 1.591392 43.3040 139 0.0000 1.595708 43.4214 140 0.0000 1.612685 43.8834 141 0.0000 1.628377 44.3104 142 0.0000 1.655736 45.0549 143 0.0000 1.660197 45.1763 144 0.0000 1.664915 45.3046 145 0.0000 1.676071 45.6082 146 0.0000 1.716421 46.7062 147 0.0000 1.724267 46.9197 148 0.0000 1.759490 47.8782 149 0.0000 1.777773 48.3757 150 0.0000 1.827999 49.7424 151 0.0000 1.853417 50.4340 152 0.0000 1.886156 51.3249 153 0.0000 1.899362 51.6843 154 0.0000 1.933054 52.6011 155 0.0000 1.949539 53.0497 156 0.0000 1.967552 53.5398 157 0.0000 2.008400 54.6513 158 0.0000 2.036942 55.4280 159 0.0000 2.047469 55.7145 160 0.0000 2.062137 56.1136 161 0.0000 2.075708 56.4829 162 0.0000 2.108204 57.3672 163 0.0000 2.112910 57.4952 164 0.0000 2.146031 58.3965 165 0.0000 2.164435 58.8973 166 0.0000 2.186670 59.5023 167 0.0000 2.204822 59.9963 168 0.0000 2.222591 60.4798 169 0.0000 2.244235 61.0687 170 0.0000 2.297208 62.5102 171 0.0000 2.317205 63.0544 172 0.0000 2.344343 63.7928 173 0.0000 2.356379 64.1203 174 0.0000 2.378516 64.7227 175 0.0000 2.415786 65.7369 176 0.0000 2.452393 66.7330 177 0.0000 2.473534 67.3083 178 0.0000 2.477356 67.4123 179 0.0000 2.519277 68.5530 180 0.0000 2.521378 68.6102 181 0.0000 2.548479 69.3476 182 0.0000 2.556228 69.5585 183 0.0000 2.577225 70.1298 184 0.0000 2.592253 70.5388 185 0.0000 2.618434 71.2512 186 0.0000 2.627676 71.5027 187 0.0000 2.640936 71.8635 188 0.0000 2.651571 72.1529 189 0.0000 2.671082 72.6838 190 0.0000 2.672042 72.7100 191 0.0000 2.688562 73.1595 192 0.0000 2.693759 73.3009 193 0.0000 2.720253 74.0218 194 0.0000 2.742140 74.6174 195 0.0000 2.748071 74.7788 196 0.0000 2.754373 74.9503 197 0.0000 2.768479 75.3341 198 0.0000 2.786497 75.8244 199 0.0000 2.798096 76.1401 200 0.0000 2.814279 76.5804 201 0.0000 2.823597 76.8340 202 0.0000 2.847064 77.4726 203 0.0000 2.871458 78.1364 204 0.0000 2.878845 78.3374 205 0.0000 2.887603 78.5757 206 0.0000 2.906879 79.1002 207 0.0000 2.923456 79.5513 208 0.0000 2.963839 80.6502 209 0.0000 2.980680 81.1084 210 0.0000 3.001032 81.6622 211 0.0000 3.021177 82.2104 212 0.0000 3.037759 82.6616 213 0.0000 3.075428 83.6866 214 0.0000 3.079418 83.7952 215 0.0000 3.089618 84.0728 216 0.0000 3.105520 84.5055 217 0.0000 3.114296 84.7443 218 0.0000 3.123650 84.9988 219 0.0000 3.128268 85.1245 220 0.0000 3.135208 85.3133 221 0.0000 3.173758 86.3623 222 0.0000 3.177667 86.4687 223 0.0000 3.182523 86.6009 224 0.0000 3.195647 86.9580 225 0.0000 3.231338 87.9292 226 0.0000 3.251925 88.4894 227 0.0000 3.259402 88.6928 228 0.0000 3.270733 89.0012 229 0.0000 3.291617 89.5695 230 0.0000 3.300251 89.8044 231 0.0000 3.325764 90.4986 232 0.0000 3.332104 90.6712 233 0.0000 3.344653 91.0126 234 0.0000 3.363020 91.5124 235 0.0000 3.369479 91.6882 236 0.0000 3.408919 92.7614 237 0.0000 3.415584 92.9428 238 0.0000 3.448482 93.8380 239 0.0000 3.459527 94.1385 240 0.0000 3.478019 94.6417 241 0.0000 3.494305 95.0849 242 0.0000 3.518917 95.7546 243 0.0000 3.532687 96.1293 244 0.0000 3.554509 96.7231 245 0.0000 3.575731 97.3006 246 0.0000 3.599945 97.9595 247 0.0000 3.639726 99.0420 248 0.0000 3.662622 99.6650 249 0.0000 3.711346 100.9909 250 0.0000 3.735353 101.6441 251 0.0000 3.743078 101.8543 252 0.0000 3.772266 102.6486 253 0.0000 3.849421 104.7481 254 0.0000 3.899501 106.1108 255 0.0000 3.902503 106.1925 256 0.0000 3.918226 106.6203 257 0.0000 3.949691 107.4766 258 0.0000 3.963685 107.8574 259 0.0000 3.977259 108.2267 260 0.0000 4.018446 109.3475 261 0.0000 4.038987 109.9064 262 0.0000 4.070543 110.7651 263 0.0000 4.138370 112.6108 264 0.0000 4.155731 113.0832 265 0.0000 4.165942 113.3610 266 0.0000 4.178840 113.7120 267 0.0000 4.204324 114.4055 268 0.0000 4.212314 114.6229 269 0.0000 4.224569 114.9564 270 0.0000 4.266769 116.1047 271 0.0000 4.282809 116.5412 272 0.0000 4.332933 117.9051 273 0.0000 4.357381 118.5704 274 0.0000 4.391972 119.5116 275 0.0000 4.446497 120.9953 276 0.0000 4.505174 122.5920 277 0.0000 4.606766 125.3565 278 0.0000 4.650708 126.5522 279 0.0000 4.658339 126.7599 280 0.0000 4.678177 127.2997 281 0.0000 4.702271 127.9553 282 0.0000 4.723741 128.5395 283 0.0000 4.843406 131.7958 284 0.0000 4.855782 132.1326 285 0.0000 4.888847 133.0323 286 0.0000 5.016326 136.5012 287 0.0000 5.044816 137.2764 288 0.0000 5.221872 142.0944 289 0.0000 5.242559 142.6573 290 0.0000 5.341421 145.3475 291 0.0000 5.412664 147.2861 292 0.0000 5.432130 147.8158 293 0.0000 5.684857 154.6928 294 0.0000 21.910390 596.2120 295 0.0000 22.336542 607.8082 296 0.0000 22.559969 613.8880 297 0.0000 22.572875 614.2391 298 0.0000 22.646298 616.2371 299 0.0000 22.700824 617.7208 300 0.0000 22.795513 620.2974 301 0.0000 23.213607 631.6744 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.046104 -273.3684 1 1.0000 -10.035588 -273.0822 2 1.0000 -10.035417 -273.0776 3 1.0000 -10.034782 -273.0603 4 1.0000 -10.033306 -273.0201 5 1.0000 -10.032698 -273.0036 6 1.0000 -10.031851 -272.9805 7 1.0000 -10.024497 -272.7804 8 1.0000 -0.830512 -22.5994 9 1.0000 -0.756123 -20.5751 10 1.0000 -0.719469 -19.5778 11 1.0000 -0.695151 -18.9160 12 1.0000 -0.608718 -16.5641 13 1.0000 -0.578089 -15.7306 14 1.0000 -0.537284 -14.6202 15 1.0000 -0.486014 -13.2251 16 1.0000 -0.447002 -12.1636 17 1.0000 -0.428333 -11.6555 18 1.0000 -0.409629 -11.1466 19 1.0000 -0.396895 -10.8001 20 1.0000 -0.388409 -10.5691 21 1.0000 -0.369665 -10.0591 22 1.0000 -0.354443 -9.6449 23 1.0000 -0.344513 -9.3747 24 1.0000 -0.326287 -8.8787 25 1.0000 -0.310819 -8.4578 26 1.0000 -0.260496 -7.0885 27 1.0000 -0.246657 -6.7119 28 0.0000 -0.096042 -2.6134 29 0.0000 -0.019122 -0.5203 30 0.0000 0.017437 0.4745 31 0.0000 0.043666 1.1882 32 0.0000 0.055698 1.5156 33 0.0000 0.064654 1.7593 34 0.0000 0.090324 2.4579 35 0.0000 0.092822 2.5258 36 0.0000 0.108478 2.9518 37 0.0000 0.117047 3.1850 38 0.0000 0.127542 3.4706 39 0.0000 0.134606 3.6628 40 0.0000 0.139157 3.7866 41 0.0000 0.144921 3.9435 42 0.0000 0.162923 4.4334 43 0.0000 0.188654 5.1335 44 0.0000 0.198810 5.4099 45 0.0000 0.200969 5.4686 46 0.0000 0.215153 5.8546 47 0.0000 0.215843 5.8734 48 0.0000 0.228404 6.2152 49 0.0000 0.240816 6.5529 50 0.0000 0.241868 6.5816 51 0.0000 0.255094 6.9414 52 0.0000 0.259283 7.0555 53 0.0000 0.270033 7.3480 54 0.0000 0.275650 7.5008 55 0.0000 0.298117 8.1122 56 0.0000 0.314831 8.5670 57 0.0000 0.321369 8.7449 58 0.0000 0.331774 9.0280 59 0.0000 0.342957 9.3323 60 0.0000 0.350702 9.5431 61 0.0000 0.358508 9.7555 62 0.0000 0.371164 10.0999 63 0.0000 0.379143 10.3170 64 0.0000 0.391679 10.6581 65 0.0000 0.405236 11.0270 66 0.0000 0.412622 11.2280 67 0.0000 0.416632 11.3371 68 0.0000 0.422844 11.5062 69 0.0000 0.432259 11.7624 70 0.0000 0.441620 12.0171 71 0.0000 0.456900 12.4329 72 0.0000 0.467297 12.7158 73 0.0000 0.472519 12.8579 74 0.0000 0.482306 13.1242 75 0.0000 0.489402 13.3173 76 0.0000 0.495890 13.4938 77 0.0000 0.510402 13.8887 78 0.0000 0.519427 14.1343 79 0.0000 0.544998 14.8301 80 0.0000 0.572835 15.5876 81 0.0000 0.575534 15.6611 82 0.0000 0.588850 16.0234 83 0.0000 0.622689 16.9442 84 0.0000 0.642240 17.4762 85 0.0000 0.654987 17.8231 86 0.0000 0.668618 18.1940 87 0.0000 0.681106 18.5338 88 0.0000 0.689891 18.7729 89 0.0000 0.710734 19.3401 90 0.0000 0.726060 19.7571 91 0.0000 0.737507 20.0686 92 0.0000 0.748659 20.3720 93 0.0000 0.773727 21.0542 94 0.0000 0.799684 21.7605 95 0.0000 0.819022 22.2867 96 0.0000 0.820955 22.3393 97 0.0000 0.840025 22.8582 98 0.0000 0.856120 23.2962 99 0.0000 0.871697 23.7201 100 0.0000 0.884529 24.0692 101 0.0000 0.909318 24.7438 102 0.0000 0.938766 25.5451 103 0.0000 0.954122 25.9630 104 0.0000 0.983380 26.7591 105 0.0000 0.987525 26.8719 106 0.0000 1.001943 27.2643 107 0.0000 1.006769 27.3956 108 0.0000 1.039800 28.2944 109 0.0000 1.067768 29.0554 110 0.0000 1.072821 29.1930 111 0.0000 1.078813 29.3560 112 0.0000 1.140573 31.0366 113 0.0000 1.164745 31.6943 114 0.0000 1.182678 32.1823 115 0.0000 1.196117 32.5480 116 0.0000 1.203786 32.7567 117 0.0000 1.216355 33.0987 118 0.0000 1.223736 33.2995 119 0.0000 1.246499 33.9190 120 0.0000 1.253026 34.0966 121 0.0000 1.292219 35.1631 122 0.0000 1.296610 35.2825 123 0.0000 1.316592 35.8263 124 0.0000 1.369105 37.2552 125 0.0000 1.387382 37.7526 126 0.0000 1.395853 37.9831 127 0.0000 1.431919 38.9645 128 0.0000 1.456439 39.6317 129 0.0000 1.463588 39.8263 130 0.0000 1.476132 40.1676 131 0.0000 1.485776 40.4300 132 0.0000 1.492307 40.6077 133 0.0000 1.510011 41.0895 134 0.0000 1.533057 41.7166 135 0.0000 1.548038 42.1242 136 0.0000 1.561398 42.4878 137 0.0000 1.579964 42.9930 138 0.0000 1.598767 43.5047 139 0.0000 1.604131 43.6506 140 0.0000 1.622788 44.1583 141 0.0000 1.631846 44.4048 142 0.0000 1.660585 45.1868 143 0.0000 1.665463 45.3196 144 0.0000 1.671526 45.4845 145 0.0000 1.677751 45.6539 146 0.0000 1.720925 46.8288 147 0.0000 1.726679 46.9853 148 0.0000 1.764049 48.0022 149 0.0000 1.779423 48.4206 150 0.0000 1.832647 49.8689 151 0.0000 1.859230 50.5922 152 0.0000 1.891629 51.4738 153 0.0000 1.906358 51.8747 154 0.0000 1.940427 52.8017 155 0.0000 1.955627 53.2153 156 0.0000 1.974475 53.7282 157 0.0000 2.015184 54.8359 158 0.0000 2.041812 55.5605 159 0.0000 2.049664 55.7742 160 0.0000 2.068540 56.2878 161 0.0000 2.079226 56.5786 162 0.0000 2.111904 57.4678 163 0.0000 2.119314 57.6695 164 0.0000 2.148505 58.4638 165 0.0000 2.169681 59.0400 166 0.0000 2.191718 59.6397 167 0.0000 2.213831 60.2414 168 0.0000 2.225539 60.5600 169 0.0000 2.246768 61.1377 170 0.0000 2.301619 62.6302 171 0.0000 2.323408 63.2232 172 0.0000 2.348767 63.9132 173 0.0000 2.360902 64.2434 174 0.0000 2.387253 64.9604 175 0.0000 2.424615 65.9771 176 0.0000 2.457565 66.8737 177 0.0000 2.477067 67.4044 178 0.0000 2.482148 67.5427 179 0.0000 2.521904 68.6245 180 0.0000 2.523487 68.6676 181 0.0000 2.554053 69.4993 182 0.0000 2.562382 69.7260 183 0.0000 2.580428 70.2170 184 0.0000 2.595319 70.6222 185 0.0000 2.621222 71.3271 186 0.0000 2.633134 71.6512 187 0.0000 2.643282 71.9274 188 0.0000 2.655693 72.2651 189 0.0000 2.674474 72.7761 190 0.0000 2.676545 72.8325 191 0.0000 2.693471 73.2931 192 0.0000 2.701037 73.4989 193 0.0000 2.726667 74.1964 194 0.0000 2.748340 74.7861 195 0.0000 2.753286 74.9207 196 0.0000 2.761958 75.1567 197 0.0000 2.772985 75.4568 198 0.0000 2.793763 76.0222 199 0.0000 2.803344 76.2829 200 0.0000 2.817719 76.6740 201 0.0000 2.826251 76.9062 202 0.0000 2.853851 77.6572 203 0.0000 2.876923 78.2851 204 0.0000 2.891728 78.6879 205 0.0000 2.897897 78.8558 206 0.0000 2.914995 79.3211 207 0.0000 2.935341 79.8747 208 0.0000 2.970126 80.8212 209 0.0000 2.990659 81.3800 210 0.0000 3.005951 81.7961 211 0.0000 3.027026 82.3696 212 0.0000 3.043983 82.8310 213 0.0000 3.077714 83.7488 214 0.0000 3.085397 83.9579 215 0.0000 3.094442 84.2040 216 0.0000 3.110507 84.6412 217 0.0000 3.122046 84.9552 218 0.0000 3.131760 85.2195 219 0.0000 3.136182 85.3398 220 0.0000 3.139512 85.4305 221 0.0000 3.178920 86.5028 222 0.0000 3.181265 86.5666 223 0.0000 3.190994 86.8314 224 0.0000 3.208417 87.3055 225 0.0000 3.239856 88.1610 226 0.0000 3.256062 88.6020 227 0.0000 3.265628 88.8623 228 0.0000 3.275350 89.1268 229 0.0000 3.304098 89.9091 230 0.0000 3.307932 90.0134 231 0.0000 3.329217 90.5926 232 0.0000 3.336305 90.7855 233 0.0000 3.349188 91.1360 234 0.0000 3.369479 91.6882 235 0.0000 3.373121 91.7873 236 0.0000 3.412944 92.8709 237 0.0000 3.422691 93.1362 238 0.0000 3.451799 93.9282 239 0.0000 3.463041 94.2341 240 0.0000 3.480985 94.7224 241 0.0000 3.497825 95.1807 242 0.0000 3.523693 95.8845 243 0.0000 3.539270 96.3084 244 0.0000 3.562849 96.9500 245 0.0000 3.582724 97.4909 246 0.0000 3.605690 98.1158 247 0.0000 3.645474 99.1984 248 0.0000 3.665283 99.7374 249 0.0000 3.717935 101.1702 250 0.0000 3.742279 101.8326 251 0.0000 3.749146 102.0194 252 0.0000 3.779022 102.8324 253 0.0000 3.855777 104.9210 254 0.0000 3.903084 106.2083 255 0.0000 3.909219 106.3753 256 0.0000 3.921569 106.7113 257 0.0000 3.957596 107.6917 258 0.0000 3.975113 108.1683 259 0.0000 3.983304 108.3912 260 0.0000 4.023250 109.4782 261 0.0000 4.044073 110.0448 262 0.0000 4.073907 110.8566 263 0.0000 4.140398 112.6660 264 0.0000 4.160406 113.2104 265 0.0000 4.171641 113.5161 266 0.0000 4.183511 113.8391 267 0.0000 4.209520 114.5469 268 0.0000 4.216251 114.7300 269 0.0000 4.229990 115.1039 270 0.0000 4.272250 116.2538 271 0.0000 4.285832 116.6234 272 0.0000 4.336351 117.9981 273 0.0000 4.362043 118.6972 274 0.0000 4.401768 119.7782 275 0.0000 4.454290 121.2074 276 0.0000 4.511610 122.7672 277 0.0000 4.612719 125.5185 278 0.0000 4.656904 126.7208 279 0.0000 4.664037 126.9149 280 0.0000 4.682581 127.4195 281 0.0000 4.706180 128.0617 282 0.0000 4.726140 128.6048 283 0.0000 4.846018 131.8668 284 0.0000 4.861013 132.2749 285 0.0000 4.893302 133.1535 286 0.0000 5.019936 136.5994 287 0.0000 5.048644 137.3806 288 0.0000 5.223727 142.1448 289 0.0000 5.245549 142.7387 290 0.0000 5.345473 145.4577 291 0.0000 5.415311 147.3581 292 0.0000 5.434873 147.8904 293 0.0000 5.687427 154.7628 294 0.0000 21.912259 596.2629 295 0.0000 22.336483 607.8066 296 0.0000 22.563487 613.9837 297 0.0000 22.572534 614.2299 298 0.0000 22.654268 616.4540 299 0.0000 22.703259 617.7871 300 0.0000 22.795364 620.2934 301 0.0000 23.213955 631.6838 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.205018 0.696956 1 C : -0.363528 -0.036578 2 H : 0.145180 0.009680 3 H : 0.139059 0.012484 4 H : 0.151078 0.045127 5 H : 0.151367 -0.034499 6 C : 0.233173 -0.121561 7 C : -0.252520 0.200094 8 H : 0.129702 -0.011009 9 C : -0.129174 -0.082177 10 H : 0.133613 0.003810 11 C : -0.156059 0.232310 12 H : 0.131738 -0.014100 13 C : -0.112072 -0.082722 14 H : 0.128297 0.003622 15 H : 0.123923 -0.009100 16 C : -0.248760 0.187665 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.242694 s : 3.242694 pz : 0.963269 p : 2.862112 px : 0.912163 py : 0.986680 dz2 : 0.007284 d : 0.093366 dxz : 0.020842 dyz : 0.013315 dx2y2 : 0.026307 dxy : 0.025618 f0 : 0.000688 f : 0.006845 f+1 : 0.001023 f-1 : 0.000514 f+2 : 0.001041 f-2 : 0.000992 f+3 : 0.001497 f-3 : 0.001090 1 C s : 3.200655 s : 3.200655 pz : 1.066198 p : 3.097951 px : 0.967350 py : 1.064403 dz2 : 0.008371 d : 0.061344 dxz : 0.015282 dyz : 0.009226 dx2y2 : 0.007461 dxy : 0.021004 f0 : 0.000281 f : 0.003578 f+1 : 0.000471 f-1 : 0.000588 f+2 : 0.000441 f-2 : 0.000402 f+3 : 0.000897 f-3 : 0.000496 2 H s : 0.833492 s : 0.833492 pz : 0.004703 p : 0.021329 px : 0.007214 py : 0.009411 3 H s : 0.839626 s : 0.839626 pz : 0.010549 p : 0.021315 px : 0.004507 py : 0.006258 4 H s : 0.827657 s : 0.827657 pz : 0.007508 p : 0.021264 px : 0.006410 py : 0.007346 5 H s : 0.826458 s : 0.826458 pz : 0.008218 p : 0.022174 px : 0.004107 py : 0.009849 6 C s : 3.147738 s : 3.147738 pz : 0.897630 p : 2.462579 px : 0.790182 py : 0.774766 dz2 : 0.018787 d : 0.146534 dxz : 0.032467 dyz : 0.018511 dx2y2 : 0.038217 dxy : 0.038551 f0 : 0.000788 f : 0.009976 f+1 : 0.001141 f-1 : 0.001481 f+2 : 0.001141 f-2 : 0.001782 f+3 : 0.002466 f-3 : 0.001177 7 C s : 3.254655 s : 3.254655 pz : 0.969116 p : 2.899026 px : 0.979062 py : 0.950848 dz2 : 0.012887 d : 0.091871 dxz : 0.018473 dyz : 0.011607 dx2y2 : 0.025432 dxy : 0.023473 f0 : 0.000751 f : 0.006968 f+1 : 0.000371 f-1 : 0.001328 f+2 : 0.000847 f-2 : 0.001363 f+3 : 0.001600 f-3 : 0.000707 8 H s : 0.847522 s : 0.847522 pz : 0.006093 p : 0.022776 px : 0.011198 py : 0.005485 9 C s : 3.177689 s : 3.177689 pz : 0.956924 p : 2.844170 px : 0.918977 py : 0.968270 dz2 : 0.008974 d : 0.099980 dxz : 0.022650 dyz : 0.012800 dx2y2 : 0.033980 dxy : 0.021575 f0 : 0.000707 f : 0.007335 f+1 : 0.001194 f-1 : 0.000684 f+2 : 0.001051 f-2 : 0.001067 f+3 : 0.001861 f-3 : 0.000770 10 H s : 0.844736 s : 0.844736 pz : 0.007687 p : 0.021651 px : 0.003786 py : 0.010178 11 C s : 3.175713 s : 3.175713 pz : 0.960910 p : 2.879532 px : 0.963382 py : 0.955240 dz2 : 0.016081 d : 0.093731 dxz : 0.016985 dyz : 0.011926 dx2y2 : 0.018479 dxy : 0.030259 f0 : 0.000498 f : 0.007083 f+1 : 0.000895 f-1 : 0.001440 f+2 : 0.000844 f-2 : 0.001261 f+3 : 0.001192 f-3 : 0.000953 12 H s : 0.846137 s : 0.846137 pz : 0.005008 p : 0.022125 px : 0.010528 py : 0.006589 13 C s : 3.129710 s : 3.129710 pz : 0.951060 p : 2.878499 px : 0.965420 py : 0.962019 dz2 : 0.013458 d : 0.096746 dxz : 0.019263 dyz : 0.012848 dx2y2 : 0.026704 dxy : 0.024473 f0 : 0.000769 f : 0.007117 f+1 : 0.000403 f-1 : 0.001458 f+2 : 0.000803 f-2 : 0.001419 f+3 : 0.001643 f-3 : 0.000622 14 H s : 0.849512 s : 0.849512 pz : 0.005858 p : 0.022192 px : 0.011132 py : 0.005201 15 H s : 0.854185 s : 0.854185 pz : 0.007832 p : 0.021892 px : 0.003856 py : 0.010204 16 C s : 3.274534 s : 3.274534 pz : 0.971784 p : 2.872015 px : 0.922892 py : 0.977340 dz2 : 0.007836 d : 0.095055 dxz : 0.022902 dyz : 0.012860 dx2y2 : 0.030280 dxy : 0.021177 f0 : 0.000712 f : 0.007156 f+1 : 0.001087 f-1 : 0.000635 f+2 : 0.001066 f-2 : 0.001040 f+3 : 0.001743 f-3 : 0.000873 SPIN 0 C s : 0.039263 s : 0.039263 pz : 0.381633 p : 0.653761 px : 0.043805 py : 0.228322 dz2 : 0.000831 d : 0.005046 dxz : 0.001521 dyz : -0.001270 dx2y2 : 0.002264 dxy : 0.001699 f0 : -0.000265 f : -0.001114 f+1 : -0.000101 f-1 : -0.000202 f+2 : -0.000258 f-2 : -0.000178 f+3 : -0.000070 f-3 : -0.000039 1 C s : -0.009979 s : -0.009979 pz : -0.013487 p : -0.044450 px : -0.021811 py : -0.009152 dz2 : 0.001611 d : 0.017044 dxz : 0.007771 dyz : 0.000891 dx2y2 : -0.000060 dxy : 0.006830 f0 : 0.000046 f : 0.000807 f+1 : 0.000286 f-1 : 0.000019 f+2 : 0.000239 f-2 : 0.000047 f+3 : 0.000038 f-3 : 0.000131 2 H s : 0.009803 s : 0.009803 pz : 0.000005 p : -0.000124 px : -0.000081 py : -0.000048 3 H s : 0.012618 s : 0.012618 pz : -0.000082 p : -0.000135 px : -0.000056 py : 0.000004 4 H s : 0.045141 s : 0.045141 pz : 0.000111 p : -0.000014 px : -0.000066 py : -0.000059 5 H s : -0.038307 s : -0.038307 pz : 0.002459 p : 0.003808 px : 0.000078 py : 0.001271 6 C s : -0.009278 s : -0.009278 pz : -0.063066 p : -0.136363 px : -0.028444 py : -0.044854 dz2 : 0.001843 d : 0.022880 dxz : 0.010612 dyz : 0.002221 dx2y2 : 0.004556 dxy : 0.003648 f0 : 0.000182 f : 0.001200 f+1 : 0.000282 f-1 : 0.000106 f+2 : 0.000085 f-2 : 0.000153 f+3 : 0.000357 f-3 : 0.000035 7 C s : 0.007030 s : 0.007030 pz : 0.112563 p : 0.195216 px : 0.017540 py : 0.065113 dz2 : -0.000861 d : -0.001667 dxz : -0.000212 dyz : -0.000445 dx2y2 : -0.000272 dxy : 0.000124 f0 : -0.000096 f : -0.000485 f+1 : -0.000011 f-1 : -0.000165 f+2 : -0.000069 f-2 : -0.000087 f+3 : -0.000034 f-3 : -0.000023 8 H s : -0.012160 s : -0.012160 pz : 0.000734 p : 0.001151 px : 0.000050 py : 0.000367 9 C s : -0.006150 s : -0.006150 pz : -0.044646 p : -0.085515 px : -0.014967 py : -0.025902 dz2 : 0.000101 d : 0.008935 dxz : 0.005354 dyz : 0.000303 dx2y2 : 0.000417 dxy : 0.002759 f0 : 0.000038 f : 0.000552 f+1 : 0.000222 f-1 : 0.000027 f+2 : 0.000045 f-2 : 0.000059 f+3 : 0.000120 f-3 : 0.000040 10 H s : 0.004223 s : 0.004223 pz : -0.000257 p : -0.000412 px : -0.000043 py : -0.000113 11 C s : 0.007706 s : 0.007706 pz : 0.133031 p : 0.224958 px : 0.017863 py : 0.074064 dz2 : -0.000564 d : 0.000173 dxz : 0.000323 dyz : -0.000247 dx2y2 : 0.000142 dxy : 0.000519 f0 : -0.000085 f : -0.000527 f+1 : -0.000071 f-1 : -0.000180 f+2 : -0.000073 f-2 : -0.000070 f+3 : -0.000005 f-3 : -0.000044 12 H s : -0.015449 s : -0.015449 pz : 0.000873 p : 0.001349 px : 0.000044 py : 0.000431 13 C s : -0.007431 s : -0.007431 pz : -0.044086 p : -0.084020 px : -0.010907 py : -0.029027 dz2 : 0.002855 d : 0.008203 dxz : 0.001966 dyz : 0.001331 dx2y2 : 0.001839 dxy : 0.000212 f0 : 0.000120 f : 0.000526 f+1 : 0.000018 f-1 : 0.000123 f+2 : 0.000067 f-2 : 0.000052 f+3 : 0.000087 f-3 : 0.000059 14 H s : 0.004030 s : 0.004030 pz : -0.000249 p : -0.000409 px : -0.000023 py : -0.000137 15 H s : -0.010083 s : -0.010083 pz : 0.000658 p : 0.000982 px : 0.000039 py : 0.000286 16 C s : 0.012944 s : 0.012944 pz : 0.104652 p : 0.177140 px : 0.012995 py : 0.059493 dz2 : -0.000171 d : -0.001931 dxz : -0.000880 dyz : -0.000441 dx2y2 : 0.000189 dxy : -0.000628 f0 : -0.000085 f : -0.000489 f+1 : -0.000086 f-1 : -0.000067 f+2 : -0.000103 f-2 : -0.000071 f+3 : -0.000042 f-3 : -0.000035 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.127081 0.500376 1 C : -0.313362 0.048115 2 H : 0.136181 0.006872 3 H : 0.133968 0.008161 4 H : 0.142866 0.031039 5 H : 0.146891 -0.000077 6 C : -0.188650 0.025030 7 C : -0.110740 0.130469 8 H : 0.153275 -0.000151 9 C : -0.158392 -0.013643 10 H : 0.153108 -0.000035 11 C : -0.155675 0.156044 12 H : 0.149698 -0.000118 13 C : -0.159583 -0.012940 14 H : 0.152233 -0.000032 15 H : 0.154698 -0.000650 16 C : -0.109435 0.121540 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.792563 s : 2.792563 pz : 0.916503 p : 2.915982 px : 1.035876 py : 0.963603 dz2 : 0.035385 d : 0.379887 dxz : 0.084197 dyz : 0.046535 dx2y2 : 0.116828 dxy : 0.096943 f0 : 0.003398 f : 0.038650 f+1 : 0.006513 f-1 : 0.001679 f+2 : 0.004655 f-2 : 0.006125 f+3 : 0.008898 f-3 : 0.007382 1 C s : 2.821323 s : 2.821323 pz : 1.072393 p : 3.198970 px : 1.054769 py : 1.071808 dz2 : 0.043438 d : 0.266726 dxz : 0.058956 dyz : 0.040620 dx2y2 : 0.038808 dxy : 0.084905 f0 : 0.002185 f : 0.026342 f+1 : 0.004445 f-1 : 0.002739 f+2 : 0.004085 f-2 : 0.003177 f+3 : 0.005845 f-3 : 0.003867 2 H s : 0.801396 s : 0.801396 pz : 0.013731 p : 0.062423 px : 0.019050 py : 0.029642 3 H s : 0.802979 s : 0.802979 pz : 0.031805 p : 0.063053 px : 0.012678 py : 0.018570 4 H s : 0.794818 s : 0.794818 pz : 0.023167 p : 0.062316 px : 0.017217 py : 0.021931 5 H s : 0.789813 s : 0.789813 pz : 0.023424 p : 0.063296 px : 0.011610 py : 0.028263 6 C s : 2.701679 s : 2.701679 pz : 0.903490 p : 2.877812 px : 1.007323 py : 0.966998 dz2 : 0.073954 d : 0.549247 dxz : 0.112988 dyz : 0.074845 dx2y2 : 0.141646 dxy : 0.145814 f0 : 0.005237 f : 0.059913 f+1 : 0.007637 f-1 : 0.004956 f+2 : 0.006332 f-2 : 0.011306 f+3 : 0.015802 f-3 : 0.008643 7 C s : 2.759635 s : 2.759635 pz : 0.931624 p : 2.930393 px : 1.013928 py : 0.984842 dz2 : 0.045969 d : 0.378708 dxz : 0.070842 dyz : 0.055689 dx2y2 : 0.104909 dxy : 0.101299 f0 : 0.004590 f : 0.042004 f+1 : 0.003279 f-1 : 0.004817 f+2 : 0.004846 f-2 : 0.007834 f+3 : 0.010608 f-3 : 0.006029 8 H s : 0.784605 s : 0.784605 pz : 0.016880 p : 0.062121 px : 0.030036 py : 0.015205 9 C s : 2.765101 s : 2.765101 pz : 0.920583 p : 2.949474 px : 1.069853 py : 0.959038 dz2 : 0.032506 d : 0.399741 dxz : 0.090985 dyz : 0.049800 dx2y2 : 0.129292 dxy : 0.097158 f0 : 0.003687 f : 0.044075 f+1 : 0.007838 f-1 : 0.001403 f+2 : 0.004338 f-2 : 0.007849 f+3 : 0.012275 f-3 : 0.006684 10 H s : 0.786885 s : 0.786885 pz : 0.020538 p : 0.060007 px : 0.011075 py : 0.028394 11 C s : 2.767606 s : 2.767606 pz : 0.948750 p : 2.955352 px : 1.012892 py : 0.993710 dz2 : 0.062344 d : 0.389397 dxz : 0.066975 dyz : 0.054240 dx2y2 : 0.087030 dxy : 0.118808 f0 : 0.003783 f : 0.043320 f+1 : 0.005007 f-1 : 0.004955 f+2 : 0.005985 f-2 : 0.007727 f+3 : 0.009154 f-3 : 0.006710 12 H s : 0.789167 s : 0.789167 pz : 0.014154 p : 0.061136 px : 0.028818 py : 0.018163 13 C s : 2.764308 s : 2.764308 pz : 0.936236 p : 2.953002 px : 1.012592 py : 1.004174 dz2 : 0.052105 d : 0.398137 dxz : 0.073674 dyz : 0.059282 dx2y2 : 0.108204 dxy : 0.104872 f0 : 0.004908 f : 0.044136 f+1 : 0.003413 f-1 : 0.005149 f+2 : 0.005062 f-2 : 0.008321 f+3 : 0.011009 f-3 : 0.006275 14 H s : 0.787754 s : 0.787754 pz : 0.016017 p : 0.060013 px : 0.029529 py : 0.014467 15 H s : 0.784528 s : 0.784528 pz : 0.021083 p : 0.060774 px : 0.010880 py : 0.028811 16 C s : 2.760666 s : 2.760666 pz : 0.919467 p : 2.922003 px : 1.042792 py : 0.959744 dz2 : 0.031044 d : 0.384613 dxz : 0.084505 dyz : 0.050085 dx2y2 : 0.125468 dxy : 0.093511 f0 : 0.003652 f : 0.042152 f+1 : 0.007107 f-1 : 0.001375 f+2 : 0.004299 f-2 : 0.007504 f+3 : 0.011498 f-3 : 0.006717 SPIN 0 C s : 0.013338 s : 0.013338 pz : 0.306555 p : 0.492974 px : 0.019180 py : 0.167239 dz2 : 0.001237 d : -0.004350 dxz : -0.001793 dyz : -0.002131 dx2y2 : -0.001003 dxy : -0.000660 f0 : -0.000318 f : -0.001587 f+1 : -0.000181 f-1 : -0.000104 f+2 : -0.000191 f-2 : -0.000361 f+3 : -0.000330 f-3 : -0.000102 1 C s : -0.002534 s : -0.002534 pz : -0.002945 p : -0.014639 px : -0.009872 py : -0.001821 dz2 : 0.007370 d : 0.059831 dxz : 0.025087 dyz : 0.003179 dx2y2 : 0.001200 dxy : 0.022995 f0 : 0.000259 f : 0.005457 f+1 : 0.002067 f-1 : 0.000095 f+2 : 0.001625 f-2 : 0.000261 f+3 : 0.000225 f-3 : 0.000925 2 H s : 0.007385 s : 0.007385 pz : 0.000024 p : -0.000513 px : -0.000362 py : -0.000175 3 H s : 0.008595 s : 0.008595 pz : -0.000088 p : -0.000435 px : -0.000259 py : -0.000087 4 H s : 0.031806 s : 0.031806 pz : -0.000216 p : -0.000766 px : -0.000325 py : -0.000225 5 H s : -0.013642 s : -0.013642 pz : 0.008056 p : 0.013565 px : 0.000395 py : 0.005114 6 C s : -0.003831 s : -0.003831 pz : -0.036181 p : -0.064869 px : -0.008005 py : -0.020683 dz2 : 0.010486 d : 0.085457 dxz : 0.037423 dyz : 0.007360 dx2y2 : 0.015614 dxy : 0.014574 f0 : 0.001084 f : 0.008273 f+1 : 0.002138 f-1 : 0.000680 f+2 : 0.000516 f-2 : 0.000907 f+3 : 0.002530 f-3 : 0.000418 7 C s : 0.003762 s : 0.003762 pz : 0.089194 p : 0.139197 px : 0.006096 py : 0.043908 dz2 : -0.003245 d : -0.010881 dxz : -0.002312 dyz : -0.001563 dx2y2 : -0.002551 dxy : -0.001211 f0 : -0.000276 f : -0.001609 f+1 : -0.000068 f-1 : -0.000446 f+2 : -0.000184 f-2 : -0.000191 f+3 : -0.000242 f-3 : -0.000201 8 H s : -0.004084 s : -0.004084 pz : 0.002328 p : 0.003933 px : 0.000467 py : 0.001139 9 C s : -0.002141 s : -0.002141 pz : -0.030202 p : -0.050412 px : -0.004797 py : -0.015414 dz2 : 0.001214 d : 0.035307 dxz : 0.020586 dyz : 0.001124 dx2y2 : 0.002455 dxy : 0.009927 f0 : 0.000197 f : 0.003603 f+1 : 0.001473 f-1 : 0.000097 f+2 : 0.000254 f-2 : 0.000384 f+3 : 0.000877 f-3 : 0.000321 10 H s : 0.001333 s : 0.001333 pz : -0.000766 p : -0.001367 px : -0.000124 py : -0.000478 11 C s : 0.004231 s : 0.004231 pz : 0.102630 p : 0.159917 px : 0.006325 py : 0.050962 dz2 : -0.003202 d : -0.006558 dxz : -0.000499 dyz : -0.000639 dx2y2 : -0.000923 dxy : -0.001295 f0 : -0.000175 f : -0.001546 f+1 : -0.000302 f-1 : -0.000410 f+2 : -0.000193 f-2 : -0.000099 f+3 : -0.000084 f-3 : -0.000282 12 H s : -0.004886 s : -0.004886 pz : 0.002718 p : 0.004768 px : 0.000591 py : 0.001459 13 C s : -0.002117 s : -0.002117 pz : -0.029838 p : -0.049328 px : -0.003197 py : -0.016294 dz2 : 0.012571 d : 0.034893 dxz : 0.007295 dyz : 0.004776 dx2y2 : 0.008339 dxy : 0.001912 f0 : 0.000771 f : 0.003611 f+1 : 0.000176 f-1 : 0.000875 f+2 : 0.000385 f-2 : 0.000268 f+3 : 0.000651 f-3 : 0.000486 14 H s : 0.001321 s : 0.001321 pz : -0.000736 p : -0.001353 px : -0.000203 py : -0.000414 15 H s : -0.004044 s : -0.004044 pz : 0.002060 p : 0.003394 px : 0.000114 py : 0.001220 16 C s : 0.003633 s : 0.003633 pz : 0.083280 p : 0.130143 px : 0.005719 py : 0.041145 dz2 : -0.000765 d : -0.010619 dxz : -0.004686 dyz : -0.000970 dx2y2 : -0.001502 dxy : -0.002696 f0 : -0.000152 f : -0.001617 f+1 : -0.000455 f-1 : -0.000099 f+2 : -0.000217 f-2 : -0.000201 f+3 : -0.000304 f-3 : -0.000189 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.2050 6.0000 -0.2050 3.8509 3.4986 0.3523 1 C 6.3635 6.0000 -0.3635 3.9119 3.9097 0.0021 2 H 0.8548 1.0000 0.1452 0.9635 0.9634 0.0001 3 H 0.8609 1.0000 0.1391 0.9732 0.9730 0.0002 4 H 0.8489 1.0000 0.1511 0.9572 0.9550 0.0022 5 H 0.8486 1.0000 0.1514 0.9544 0.9529 0.0015 6 C 5.7668 6.0000 0.2332 3.6564 3.6483 0.0081 7 C 6.2525 6.0000 -0.2525 3.9141 3.8848 0.0294 8 H 0.8703 1.0000 0.1297 0.9705 0.9704 0.0001 9 C 6.1292 6.0000 -0.1292 3.9213 3.9169 0.0044 10 H 0.8664 1.0000 0.1336 0.9608 0.9607 0.0000 11 C 6.1561 6.0000 -0.1561 3.9106 3.8710 0.0395 12 H 0.8683 1.0000 0.1317 0.9621 0.9619 0.0002 13 C 6.1121 6.0000 -0.1121 3.9225 3.9183 0.0042 14 H 0.8717 1.0000 0.1283 0.9618 0.9618 0.0000 15 H 0.8761 1.0000 0.1239 0.9723 0.9722 0.0001 16 C 6.2488 6.0000 -0.2488 3.9217 3.8958 0.0259 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.0542 B( 0-C , 5-H ) : 0.9588 B( 0-C , 6-C ) : 1.2793 B( 1-C , 2-H ) : 0.9602 B( 1-C , 3-H ) : 0.9478 B( 1-C , 4-H ) : 0.9347 B( 6-C , 7-C ) : 1.2078 B( 6-C , 16-C ) : 1.1832 B( 7-C , 8-H ) : 0.9746 B( 7-C , 9-C ) : 1.4781 B( 9-C , 10-H ) : 0.9754 B( 9-C , 11-C ) : 1.3507 B( 11-C , 12-H ) : 0.9707 B( 11-C , 13-C ) : 1.3526 B( 13-C , 14-H ) : 0.9695 B( 13-C , 16-C ) : 1.4902 B( 15-H , 16-C ) : 0.9900 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 15 sec Total time .... 15.261 sec Sum of individual times .... 14.924 sec ( 97.8%) Fock matrix formation .... 13.958 sec ( 91.5%) Split-RI-J .... 1.279 sec ( 9.2% of F) Chain of spheres X .... 10.086 sec ( 72.3% of F) XC integration .... 0.983 sec ( 7.0% of F) Basis function eval. .... 0.156 sec ( 15.9% of XC) Density eval. .... 0.250 sec ( 25.4% of XC) XC-Functional eval. .... 0.022 sec ( 2.2% of XC) XC-Potential eval. .... 0.489 sec ( 49.7% of XC) Diagonalization .... 0.024 sec ( 0.2%) Density matrix formation .... 0.010 sec ( 0.1%) Population analysis .... 0.032 sec ( 0.2%) Initial guess .... 0.046 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.033 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.086 sec ( 0.6%) Grid generation .... 0.767 sec ( 5.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -309.632807771238 ------------------------- -------------------- *** 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 ... EtPhyl.gbw Electron density file ... EtPhyl.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.540611, 3.038017 -0.235743) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -4.47717 1.01041 -0.01114 Nuclear contribution : 4.80105 -1.08252 -0.01535 ----------------------------------------- Total Dipole Moment : 0.32388 -0.07211 -0.02649 ----------------------------------------- Magnitude (a.u.) : 0.33286 Magnitude (Debye) : 0.84607 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.168254 0.049826 0.038714 Rotational constants in MHz : 5044.125823 1493.744285 1160.617469 Dipole components along the rotational axes: x,y,z [a.u.] : 0.329569 0.039077 -0.025598 x,y,z [Debye]: 0.837697 0.099325 -0.065066 ************************************************************ * 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 ... 17 Basis set dimensions ... 302 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 ( 18.9 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.3 sec) Transforming the overlap derivative matrices ... done ( 0.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 2.3 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 ( 32.4 sec) Exchange-correlation integral derivatives ... done ( 42.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 15.9 sec) XC Response fock operator R(S(x)) ... done ( 14.7 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 0.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.007486797519 CP-SCF ITERATION 2: 0.002077090575 CP-SCF ITERATION 3: 0.000441007237 CP-SCF ITERATION 4: 0.000065431178 CP-SCF ITERATION 5: 0.000023885083 CP-SCF ITERATION 6: 0.000002953553 CP-SCF ITERATION 7: 0.000000557593 CP-SCF ITERATION 8: 0.000000071696 CP-SCF ITERATION 9: 0.000000016476 CP-SCF ITERATION 10: 0.000000009882 ... done ( 175.4 sec) Forming perturbed density Hessian contributions ... done ( 0.1 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 ( 0.7 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 153.5 sec) Exchange-correlation Hessian ... done ( 16.2 sec) Dipol derivatives ... done ( 1.1 sec) Total SCF Hessian time: 0 days 0 hours 8 min 0 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 398.5 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: -46.20 cm**-1 ***imaginary mode*** 7: 115.45 cm**-1 8: 218.05 cm**-1 9: 231.99 cm**-1 10: 407.41 cm**-1 11: 429.61 cm**-1 12: 474.26 cm**-1 13: 555.05 cm**-1 14: 617.51 cm**-1 15: 654.03 cm**-1 16: 683.93 cm**-1 17: 765.01 cm**-1 18: 790.27 cm**-1 19: 821.80 cm**-1 20: 886.55 cm**-1 21: 955.24 cm**-1 22: 970.26 cm**-1 23: 976.30 cm**-1 24: 990.96 cm**-1 25: 1009.23 cm**-1 26: 1038.66 cm**-1 27: 1077.44 cm**-1 28: 1124.57 cm**-1 29: 1150.70 cm**-1 30: 1171.76 cm**-1 31: 1242.32 cm**-1 32: 1326.25 cm**-1 33: 1361.18 cm**-1 34: 1368.50 cm**-1 35: 1409.30 cm**-1 36: 1436.38 cm**-1 37: 1448.40 cm**-1 38: 1475.99 cm**-1 39: 1506.96 cm**-1 40: 1578.55 cm**-1 41: 1607.63 cm**-1 42: 2981.83 cm**-1 43: 3063.83 cm**-1 44: 3111.06 cm**-1 45: 3154.14 cm**-1 46: 3163.26 cm**-1 47: 3168.84 cm**-1 48: 3178.80 cm**-1 49: 3190.18 cm**-1 50: 3196.25 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 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-0.001684 -0.046042 0.067516 -0.021011 -0.051749 -0.116286 50 -0.001209 -0.035220 0.025197 -0.030255 -0.065198 -0.031403 42 43 44 45 46 47 0 0.001635 0.001257 0.001650 -0.008533 -0.001151 0.000447 1 -0.000049 0.000442 0.011875 -0.065121 -0.011545 0.002451 2 0.000173 -0.000058 0.009092 -0.049161 -0.008620 0.001892 3 0.044228 -0.018594 0.030975 0.007298 0.000897 -0.000498 4 0.038014 0.032155 -0.073681 -0.013075 -0.001693 0.001309 5 -0.029579 -0.069972 -0.043571 -0.007752 -0.000853 0.001359 6 -0.119381 0.351182 -0.396386 -0.075068 -0.010488 0.006320 7 0.206934 -0.527737 0.603669 0.109607 0.014537 -0.009444 8 -0.025971 0.021997 -0.049142 -0.008164 -0.001181 0.000695 9 0.005453 0.008395 0.011764 0.003785 0.000887 -0.000338 10 -0.103471 0.334638 0.296376 0.054897 0.006808 -0.009605 11 -0.233898 0.612693 0.585857 0.108028 0.013521 -0.018084 12 -0.425895 -0.157274 0.010949 0.001102 0.000829 0.000666 13 -0.563906 -0.195031 -0.016706 -0.003750 0.000490 0.001309 14 0.610832 0.201842 -0.014851 -0.002479 -0.001061 -0.000269 15 0.002127 0.000372 -0.019200 0.108083 0.017019 -0.003271 16 -0.000322 0.001278 -0.143232 0.762584 0.134376 -0.029919 17 -0.002312 -0.000687 -0.115247 0.578196 0.101542 -0.022395 18 -0.001222 0.000240 0.000212 -0.002329 0.001080 -0.000797 19 0.000986 -0.000327 -0.000352 -0.000113 -0.000080 -0.000018 20 0.000366 -0.000273 0.000313 -0.000405 0.000120 -0.000140 21 -0.000266 0.001777 0.003028 -0.001412 0.005597 0.019419 22 -0.000449 0.000655 0.001025 0.000280 0.003143 0.009131 23 -0.000408 0.000760 0.001223 -0.000028 0.003021 0.009423 24 0.003689 -0.017870 -0.033261 0.015275 -0.073135 -0.249161 25 0.002101 -0.007432 -0.012670 0.006520 -0.029838 -0.098478 26 0.001506 -0.007670 -0.014018 0.006989 -0.032485 -0.108807 27 -0.000118 -0.000003 -0.000063 0.000310 -0.000763 -0.001475 28 -0.000036 -0.000022 -0.000362 0.001166 -0.019678 -0.056124 29 -0.000042 -0.000050 -0.000274 0.000843 -0.013606 -0.038779 30 0.000059 0.000070 0.000211 -0.000017 0.008085 0.021768 31 0.000326 0.001454 0.005897 -0.016406 0.230897 0.653558 32 0.000199 0.000984 0.004095 -0.011290 0.159987 0.452906 33 0.000046 0.000002 0.000032 0.002101 -0.019143 -0.022078 34 -0.000074 -0.000042 -0.000059 -0.001199 0.011191 0.014528 35 -0.000034 -0.000023 -0.000041 -0.000481 0.004533 0.006315 36 0.000756 -0.000591 -0.000193 -0.027032 0.233658 0.275418 37 -0.000487 0.000419 0.000227 0.016077 -0.137188 -0.163201 38 -0.000216 0.000231 0.000079 0.006546 -0.055796 -0.066679 39 -0.000051 -0.000098 -0.000049 -0.004346 0.040474 -0.006538 40 0.000206 -0.000062 0.000020 -0.002247 0.016388 -0.003613 41 0.000163 -0.000020 0.000002 -0.002273 0.018138 -0.003588 42 -0.000960 0.000825 -0.000132 0.060524 -0.488775 0.084050 43 -0.000486 0.000417 0.000014 0.022665 -0.185451 0.032576 44 -0.000452 0.000457 0.000017 0.025925 -0.211062 0.036737 45 -0.000184 0.000031 -0.000316 -0.002265 0.022256 -0.012183 46 0.000609 -0.000176 0.003272 -0.133203 0.571221 -0.326758 47 0.000287 -0.000217 0.002217 -0.091817 0.395315 -0.226180 48 0.000592 -0.000118 0.000013 -0.000172 -0.002682 0.001175 49 -0.000103 0.000112 -0.000304 0.011577 -0.048570 0.028137 50 -0.000010 0.000011 -0.000229 0.007902 -0.033683 0.019497 48 49 50 0 -0.000276 0.000318 0.000368 1 -0.002695 0.000307 -0.001471 2 -0.002031 0.000275 -0.001006 3 0.000028 -0.000347 -0.000212 4 0.000200 0.001358 0.000924 5 0.000505 0.001898 0.001534 6 -0.001008 0.004742 0.001831 7 0.000384 -0.007907 -0.004197 8 -0.000258 0.000332 -0.000009 9 0.000203 -0.000101 0.000158 10 -0.002935 -0.013451 -0.010734 11 -0.005557 -0.024984 -0.019652 12 -0.000072 0.000630 0.000364 13 0.000245 0.001515 0.001288 14 -0.000106 -0.000269 -0.000298 15 0.002941 -0.000844 0.000923 16 0.031934 -0.000986 0.018080 17 0.024001 -0.000616 0.013611 18 0.001829 -0.000286 0.000382 19 0.000013 -0.001531 -0.001277 20 0.000324 -0.001099 -0.000822 21 0.011704 0.050158 0.050379 22 0.005986 0.019647 0.017915 23 0.005996 0.021775 0.020629 24 -0.148108 -0.579503 -0.561387 25 -0.059806 -0.227291 -0.218324 26 -0.065500 -0.252392 -0.243267 27 -0.001876 -0.003330 0.000882 28 -0.021797 0.003049 0.033086 29 -0.015252 0.001526 0.022878 30 0.009204 0.002499 -0.012407 31 0.246427 -0.029716 -0.355198 32 0.170802 -0.019985 -0.246199 33 0.031840 0.042792 -0.041366 34 -0.015956 -0.027058 0.023408 35 -0.005755 -0.011542 0.009279 36 -0.357371 -0.494367 0.453345 37 0.206920 0.292352 -0.265244 38 0.083528 0.119484 -0.107706 39 -0.050212 0.031861 -0.022416 40 -0.016094 0.013007 -0.009452 41 -0.019663 0.014412 -0.010347 42 0.557083 -0.354551 0.248161 43 0.207090 -0.134605 0.094999 44 0.237925 -0.153448 0.107890 45 0.015156 -0.002518 0.002687 46 0.437812 -0.136246 0.090976 47 0.302732 -0.093865 0.062873 48 0.000415 -0.001659 0.000765 49 -0.039292 0.012734 -0.008721 50 -0.026861 0.008486 -0.005829 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 115.45 2.056755 ( -0.164468 -0.846522 1.145908) 8: 218.05 0.438399 ( 0.082797 0.504922 0.420236) 9: 231.99 0.252912 ( 0.338709 0.245920 -0.278767) 10: 407.41 1.469586 ( -0.336610 -0.638104 0.974219) 11: 429.61 0.960909 ( -0.794988 -0.385949 -0.424201) 12: 474.26 28.489777 ( -0.888249 -2.828760 4.438345) 13: 555.05 0.190581 ( 0.321821 -0.002166 0.294971) 14: 617.51 0.112303 ( -0.279014 0.127639 0.134768) 15: 654.03 27.533085 ( -1.452083 -2.741846 4.231645) 16: 683.93 71.223026 ( 0.981541 4.643924 -6.978078) 17: 765.01 61.933300 ( -1.353911 -4.294257 6.454424) 18: 790.27 9.797991 ( 2.614529 -1.684129 -0.354873) 19: 821.80 0.696140 ( -0.173900 -0.517517 0.630932) 20: 886.55 9.369646 ( -0.623887 -1.529264 2.577162) 21: 955.24 0.106386 ( -0.077434 0.024690 0.315880) 22: 970.26 1.463976 ( 1.060112 -0.517640 -0.268680) 23: 976.30 34.185657 ( 4.914900 -2.946062 -1.161951) 24: 990.96 1.720297 ( -1.300345 -0.016986 -0.170619) 25: 1009.23 8.634471 ( 0.845639 -2.484259 -1.322052) 26: 1038.66 12.857291 ( -3.437974 1.008529 0.143171) 27: 1077.44 11.802209 ( -2.826790 -1.516758 -1.229192) 28: 1124.57 3.335019 ( -0.871699 1.264774 0.987677) 29: 1150.70 0.447510 ( -0.292723 0.507691 0.322604) 30: 1171.76 0.142798 ( -0.188577 0.230332 0.232774) 31: 1242.32 1.241019 ( 1.088498 0.218004 0.093080) 32: 1326.25 1.333800 ( 0.624082 -0.843930 -0.481772) 33: 1361.18 12.554120 ( -0.872290 -3.227624 -1.172890) 34: 1368.50 3.891562 ( 0.406583 1.340872 1.388638) 35: 1409.30 27.446775 ( 4.207334 -2.392075 -2.005765) 36: 1436.38 10.686194 ( -0.620469 -2.128252 2.402447) 37: 1448.40 2.117279 ( 0.569919 -0.034137 1.338397) 38: 1475.99 21.763602 ( 4.263181 0.743767 1.742326) 39: 1506.96 13.463205 ( 1.767866 -2.439193 -2.094801) 40: 1578.55 3.030181 ( -0.610402 1.396732 0.840673) 41: 1607.63 3.820547 ( -1.942954 0.187494 -0.101594) 42: 2981.83 30.526682 ( 5.162266 1.262910 -1.510879) 43: 3063.83 23.490190 ( -2.824702 1.779976 -3.513251) 44: 3111.06 11.979799 ( 1.679986 -2.553345 -1.624153) 45: 3154.14 19.232189 ( -1.306314 -3.249315 -2.639638) 46: 3163.26 11.712386 ( 1.575126 -2.604543 -1.564520) 47: 3168.84 0.842257 ( 0.037569 -0.780125 -0.481923) 48: 3178.80 24.144956 ( -0.816220 -3.929759 -2.834737) 49: 3190.18 25.185081 ( 4.784887 0.768703 1.303469) 50: 3196.25 8.389654 ( -1.119431 2.270900 1.406962) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 44 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 105.16 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 115.45 E(vib) ... 0.44 freq. 218.05 E(vib) ... 0.33 freq. 231.99 E(vib) ... 0.32 freq. 407.41 E(vib) ... 0.19 freq. 429.61 E(vib) ... 0.18 freq. 474.26 E(vib) ... 0.15 freq. 555.05 E(vib) ... 0.12 freq. 617.51 E(vib) ... 0.09 freq. 654.03 E(vib) ... 0.08 freq. 683.93 E(vib) ... 0.07 freq. 765.01 E(vib) ... 0.06 freq. 790.27 E(vib) ... 0.05 freq. 821.80 E(vib) ... 0.05 freq. 886.55 E(vib) ... 0.04 freq. 955.24 E(vib) ... 0.03 freq. 970.26 E(vib) ... 0.03 freq. 976.30 E(vib) ... 0.03 freq. 990.96 E(vib) ... 0.02 freq. 1009.23 E(vib) ... 0.02 freq. 1038.66 E(vib) ... 0.02 freq. 1077.44 E(vib) ... 0.02 freq. 1124.57 E(vib) ... 0.01 freq. 1150.70 E(vib) ... 0.01 freq. 1171.76 E(vib) ... 0.01 freq. 1242.32 E(vib) ... 0.01 freq. 1326.25 E(vib) ... 0.01 freq. 1361.18 E(vib) ... 0.01 freq. 1368.50 E(vib) ... 0.01 freq. 1409.30 E(vib) ... 0.00 freq. 1436.38 E(vib) ... 0.00 freq. 1448.40 E(vib) ... 0.00 freq. 1475.99 E(vib) ... 0.00 freq. 1506.96 E(vib) ... 0.00 freq. 1578.55 E(vib) ... 0.00 freq. 1607.63 E(vib) ... 0.00 freq. 2981.83 E(vib) ... 0.00 freq. 3063.83 E(vib) ... 0.00 freq. 3111.06 E(vib) ... 0.00 freq. 3154.14 E(vib) ... 0.00 freq. 3163.26 E(vib) ... 0.00 freq. 3168.84 E(vib) ... 0.00 freq. 3178.80 E(vib) ... 0.00 freq. 3190.18 E(vib) ... 0.00 freq. 3196.25 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 ... -309.63280777 Eh Zero point energy ... 0.14144160 Eh 88.76 kcal/mol Thermal vibrational correction ... 0.00386491 Eh 2.43 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 -309.48466871 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00669746 Eh 4.20 kcal/mol Non-thermal (ZPE) correction 0.14144160 Eh 88.76 kcal/mol ----------------------------------------------------------------------- Total correction 0.14813906 Eh 92.96 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -309.48466871 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -309.48372450 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: 0.168254 0.049826 0.038714 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 ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.00609127 Eh 3.82 kcal/mol Rotational entropy ... 0.01330314 Eh 8.35 kcal/mol Translational entropy ... 0.01894250 Eh 11.89 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03899136 Eh 24.47 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -309.48372450 Eh Total entropy correction ... -0.03899136 Eh -24.47 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -309.52271586 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.11009191 Eh 69.08 kcal/mol Timings for individual modules: Sum of individual times ... 1088.013 sec (= 18.134 min) GTO integral calculation ... 13.056 sec (= 0.218 min) 1.2 % SCF iterations ... 486.951 sec (= 8.116 min) 44.8 % SCF Gradient evaluation ... 105.563 sec (= 1.759 min) 9.7 % Geometry relaxation ... 1.056 sec (= 0.018 min) 0.1 % Analytical frequency calculation... 481.389 sec (= 8.023 min) 44.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 18 minutes 9 seconds 805 msec