***************** * 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 = CHxene.inp | 1> #Calculationg Reference Substrate for CHxene 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 1 | 12> H -0.0749 -0.8157 -0.1799 | 13> C 0.0182 0.1866 -0.6014 | 14> H 0.0033 0.0547 -1.6932 | 15> C -1.0901 1.17766 -0.39433 | 16> H -2.07096 0.87502 -0.28786 | 17> C -0.73971 2.50772 -0.35281 | 18> H -1.50992 3.27364 -0.33113 | 19> C 0.66569 2.90004 -0.25965 | 20> H 0.97977 3.11207 -1.2603 | 21> H 0.73079 3.74114 0.39855 | 22> C 1.54833 1.89512 0.22376 | 23> H 2.49419 2.07166 -0.2443 | 24> H 1.47585 2.01221 1.28486 | 25> C 1.28231 0.61377 0.05738 | 26> H 2.08377 0.20663 -0.52297 | 27> H 1.16419 0.25922 1.05999 | 28> * | 29> | 30> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done The first mode is .... 47 The number of degrees of freedom .... 42 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,H 0) 1.0913 0.358385 2. B(H 2,C 1) 1.0998 0.347316 3. B(C 3,C 1) 1.5011 0.415365 4. B(H 4,C 3) 1.0320 0.445622 5. B(C 5,C 3) 1.3761 0.657612 6. B(H 6,C 5) 1.0864 0.364856 7. B(C 7,C 5) 1.4621 0.479407 8. B(H 8,C 7) 1.0700 0.387551 9. B(H 9,C 7) 1.0700 0.387544 10. B(C 10,C 7) 1.4222 0.555129 11. B(H 11,C 10) 1.0700 0.387555 12. B(H 12,C 10) 1.0700 0.387556 13. B(C 13,C 10) 1.3192 0.810372 14. B(C 13,C 1) 1.4881 0.435740 15. B(H 14,C 13) 1.0700 0.387549 16. B(H 15,C 13) 1.0700 0.387564 17. A(H 0,C 1,H 2) 105.7900 0.288979 18. A(H 0,C 1,C 3) 119.3472 0.329775 19. A(H 2,C 1,C 13) 119.0385 0.330676 20. A(H 0,C 1,C 13) 99.5048 0.332399 21. A(C 3,C 1,C 13) 112.1228 0.379979 22. A(H 2,C 1,C 3) 101.8944 0.328071 23. A(C 1,C 3,H 4) 121.4898 0.341945 24. A(C 1,C 3,C 5) 117.0199 0.408387 25. A(H 4,C 3,C 5) 121.4903 0.369666 26. A(C 3,C 5,H 6) 120.0995 0.357246 27. A(H 6,C 5,C 7) 119.4067 0.338727 28. A(C 3,C 5,C 7) 120.4000 0.418923 29. A(H 8,C 7,C 10) 106.0051 0.350705 30. A(C 5,C 7,C 10) 115.3795 0.406511 31. A(H 8,C 7,H 9) 113.6808 0.297664 32. A(H 9,C 7,C 10) 107.9744 0.350704 33. A(C 5,C 7,H 9) 107.9748 0.342160 34. A(C 5,C 7,H 8) 106.0057 0.342161 35. A(H 12,C 10,C 13) 102.5741 0.374101 36. A(H 11,C 10,C 13) 106.4598 0.374101 37. A(C 7,C 10,C 13) 121.2188 0.446569 38. A(H 11,C 10,H 12) 118.4001 0.297666 39. A(C 7,C 10,H 12) 102.5750 0.350706 40. A(C 7,C 10,H 11) 106.4601 0.350706 41. A(H 14,C 13,H 15) 117.6992 0.297666 42. A(C 10,C 13,H 15) 103.0576 0.374102 43. A(C 1,C 13,H 15) 103.0573 0.336749 44. A(C 10,C 13,H 14) 106.6753 0.374099 45. A(C 1,C 13,H 14) 106.6751 0.336747 46. A(C 1,C 13,C 10) 120.3946 0.427499 47. D(C 5,C 3,C 1,H 2) -93.6625 0.012766 48. D(C 5,C 3,C 1,C 13) 34.7337 0.012766 49. D(H 4,C 3,C 1,H 0) -29.6031 0.012766 50. D(H 4,C 3,C 1,H 2) 86.3383 0.012766 51. D(H 4,C 3,C 1,C 13) -145.2655 0.012766 52. D(C 5,C 3,C 1,H 0) 150.3961 0.012766 53. D(H 6,C 5,C 3,C 1) 172.2995 0.030161 54. D(C 7,C 5,C 3,H 4) 168.7576 0.030161 55. D(C 7,C 5,C 3,C 1) -11.2416 0.030161 56. D(H 6,C 5,C 3,H 4) -7.7013 0.030161 57. D(H 9,C 7,C 5,H 6) 35.4725 0.016947 58. D(H 9,C 7,C 5,C 3) -141.0108 0.016947 59. D(C 10,C 7,C 5,C 3) -20.1475 0.016947 60. D(H 8,C 7,C 5,H 6) -86.6914 0.016947 61. D(H 8,C 7,C 5,C 3) 96.8252 0.016947 62. D(C 10,C 7,C 5,H 6) 156.3359 0.016947 63. D(C 13,C 10,C 7,H 9) 148.4773 0.024587 64. D(C 13,C 10,C 7,H 8) -89.3593 0.024587 65. D(H 12,C 10,C 7,H 9) 35.1480 0.024587 66. D(H 12,C 10,C 7,C 5) -85.7156 0.024587 67. D(H 11,C 10,C 7,H 9) -89.8850 0.024587 68. D(C 13,C 10,C 7,C 5) 27.6138 0.024587 69. D(H 11,C 10,C 7,H 8) 32.2784 0.024587 70. D(H 11,C 10,C 7,C 5) 149.2514 0.024587 71. D(H 12,C 10,C 7,H 8) 157.3114 0.024587 72. D(H 14,C 13,C 1,H 2) -31.6210 0.015005 73. D(H 14,C 13,C 1,H 0) 82.4910 0.015005 74. D(C 10,C 13,C 1,C 3) -28.7857 0.015005 75. D(C 10,C 13,C 1,H 2) 89.9110 0.015005 76. D(H 14,C 13,C 1,C 3) -150.3177 0.015005 77. D(C 10,C 13,C 1,H 0) -155.9770 0.015005 78. D(H 15,C 13,C 10,H 11) 122.2223 0.055800 79. D(H 15,C 13,C 10,C 7) -116.1399 0.055800 80. D(H 14,C 13,C 10,H 12) -127.3923 0.055800 81. D(H 14,C 13,C 10,H 11) -2.3599 0.055800 82. D(H 14,C 13,C 10,C 7) 119.2779 0.055800 83. D(C 1,C 13,C 10,H 12) 111.0758 0.055800 84. D(C 1,C 13,C 10,H 11) -123.8918 0.055800 85. D(C 1,C 13,C 10,C 7) -2.2539 0.055800 86. D(H 15,C 13,C 1,C 3) 85.1004 0.015005 87. D(H 15,C 13,C 1,H 2) -156.2029 0.015005 88. D(H 15,C 13,C 10,H 12) -2.8101 0.055800 89. D(H 15,C 13,C 1,H 0) -42.0909 0.015005 ----------------------------------------------------------------- Number of atoms .... 16 Number of degrees of freedom .... 89 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.074900 -0.815700 -0.179900 C 0.018200 0.186600 -0.601400 H 0.003300 0.054700 -1.693200 C -1.090100 1.177660 -0.394330 H -2.070960 0.875020 -0.287860 C -0.739710 2.507720 -0.352810 H -1.509920 3.273640 -0.331130 C 0.665690 2.900040 -0.259650 H 0.979770 3.112070 -1.260300 H 0.730790 3.741140 0.398550 C 1.548330 1.895120 0.223760 H 2.494190 2.071660 -0.244300 H 1.475850 2.012210 1.284860 C 1.282310 0.613770 0.057380 H 2.083770 0.206630 -0.522970 H 1.164190 0.259220 1.059990 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.141540 -1.541450 -0.339962 1 C 6.0000 0 12.011 0.034393 0.352623 -1.136481 2 H 1.0000 0 1.008 0.006236 0.103368 -3.199684 3 C 6.0000 0 12.011 -2.059990 2.225455 -0.745176 4 H 1.0000 0 1.008 -3.913547 1.653548 -0.543977 5 C 6.0000 0 12.011 -1.397849 4.738904 -0.666714 6 H 1.0000 0 1.008 -2.853335 6.186283 -0.625745 7 C 6.0000 0 12.011 1.257972 5.480281 -0.490667 8 H 1.0000 0 1.008 1.851497 5.880960 -2.381622 9 H 1.0000 0 1.008 1.380993 7.069730 0.753150 10 C 6.0000 0 12.011 2.925920 3.581258 0.422845 11 H 1.0000 0 1.008 4.713336 3.914870 -0.461660 12 H 1.0000 0 1.008 2.788952 3.802526 2.428034 13 C 6.0000 0 12.011 2.423215 1.159857 0.108432 14 H 1.0000 0 1.008 3.937755 0.390474 -0.988270 15 H 1.0000 0 1.008 2.200000 0.489855 2.003091 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091299752589 0.00000000 0.00000000 H 2 1 0 1.099839470105 105.78995590 0.00000000 C 2 1 3 1.501135169963 119.34717651 113.87368576 H 4 2 1 1.031994752942 121.48975123 330.39688788 C 4 2 1 1.376065647453 117.01990372 150.39610018 H 6 4 2 1.086428512558 120.09950395 172.29950888 C 6 4 2 1.462102228984 120.40004291 348.75842151 H 8 6 4 1.070001584018 106.00570576 96.82522506 H 8 6 4 1.070006756988 107.97479072 218.98920053 C 8 6 4 1.422182408870 115.37953630 339.85253604 H 11 8 6 1.069998913457 106.46013482 149.25140373 H 11 8 6 1.069998424532 102.57495323 274.28439836 C 11 8 6 1.319206870548 121.21880896 27.61377277 H 14 11 8 1.070003380228 106.67532372 119.27793768 H 14 11 8 1.069992920070 103.05761263 243.86014077 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.062257662409 0.00000000 0.00000000 H 2 1 0 2.078395389775 105.78995590 0.00000000 C 2 1 3 2.836734361227 119.34717651 113.87368576 H 4 2 1 1.950187454704 121.48975123 330.39688788 C 4 2 1 2.600387215983 117.01990372 150.39610018 H 6 4 2 2.053052352819 120.09950395 172.29950888 C 6 4 2 2.762972792576 120.40004291 348.75842151 H 8 6 4 2.022009956655 106.00570576 96.82522506 H 8 6 4 2.022019732153 107.97479072 218.98920053 C 8 6 4 2.687535265245 115.37953630 339.85253604 H 11 8 6 2.022004910028 106.46013482 149.25140373 H 11 8 6 2.022003986092 102.57495323 274.28439836 C 11 8 6 2.492939699322 121.21880896 27.61377277 H 14 11 8 2.022013351002 106.67532372 119.27793768 H 14 11 8 2.021993584167 103.05761263 243.86014077 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4H basis set group => 1 Atom 5C basis set group => 2 Atom 6H basis set group => 1 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11H basis set group => 1 Atom 12H basis set group => 1 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4H basis set group => 1 Atom 5C basis set group => 2 Atom 6H basis set group => 1 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11H basis set group => 1 Atom 12H basis set group => 1 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15H 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 ... 180 # of primitive gaussian functions ... 356 # of contracted shells ... 106 # of contracted basis functions ... 246 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 224 # of primitive gaussian functions ... 580 # of contracted shells ... 140 # of contracted aux-basis functions ... 404 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.64 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) 5520 of 5671 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.001 sec) Shell pair data done in ( 0.003 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.510 sec ( 0.008 min) One electron matrix time ... 0.038 sec ( 0.001 min) = 7.4% Schwartz matrix evaluation time ... 0.195 sec ( 0.003 min) = 38.3% Two index repulsion integral time ... 0.005 sec ( 0.000 min) = 1.1% Cholesky decomposition of V ... 0.245 sec ( 0.004 min) = 48.0% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 404 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... CHxene Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 46 Basis Dimension Dim .... 246 Nuclear Repulsion ENuc .... 245.6025935248 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 ... 2.962e-05 Time for diagonalization ... 0.388 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.006 sec Total time needed ... 0.394 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) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16393 ( 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 ... 0.1 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 16393 Total number of batches ... 265 Average number of points per batch ... 61 Average number of grid points per atom ... 1025 Average number of shells per batch ... 77.31 (72.94%) Average number of basis functions per batch ... 185.83 (75.54%) Average number of large shells per batch ... 63.00 (81.49%) Average number of large basis fcns per batch ... 150.20 (80.83%) Maximum spatial batch extension ... 17.83, 18.31, 19.49 au Average spatial batch extension ... 0.56, 0.56, 0.53 au Time for grid setup = 0.152 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 = 45.993857090 EX = -29.623261818 EC = -1.497452468 EX+EC = -31.120714286 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 ( 0.4 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6138 ( 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 ... 6138 Total number of batches ... 106 Average number of points per batch ... 57 Average number of grid points per atom ... 384 Average number of shells per batch ... 79.53 (75.03%) Average number of basis functions per batch ... 192.60 (78.29%) Average number of large shells per batch ... 66.00 (82.98%) Average number of large basis fcns per batch ... 158.53 (82.31%) Maximum spatial batch extension ... 12.18, 13.91, 15.12 au Average spatial batch extension ... 0.56, 0.59, 0.63 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7881 ( 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 ... 7881 Total number of batches ... 131 Average number of points per batch ... 60 Average number of grid points per atom ... 493 Average number of shells per batch ... 79.28 (74.79%) Average number of basis functions per batch ... 191.94 (78.03%) Average number of large shells per batch ... 65.00 (81.99%) Average number of large basis fcns per batch ... 154.56 (80.52%) Maximum spatial batch extension ... 14.00, 14.91, 16.31 au Average spatial batch extension ... 0.62, 0.64, 0.67 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14240 ( 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 ... 14240 Total number of batches ... 231 Average number of points per batch ... 61 Average number of grid points per atom ... 890 Average number of shells per batch ... 78.70 (74.25%) Average number of basis functions per batch ... 189.23 (76.92%) Average number of large shells per batch ... 64.27 (81.66%) Average number of large basis fcns per batch ... 153.87 (81.31%) Maximum spatial batch extension ... 18.44, 16.35, 18.44 au Average spatial batch extension ... 0.51, 0.53, 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) Time for X-Grid setup = 0.237 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 454 GEPOL Volume ... 781.4117 GEPOL Surface-area ... 458.9283 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 -233.9562163717 0.000000000000 0.00779725 0.00028077 0.0799895 0.088334692 1 -234.0133192708 -0.057102899031 0.01294704 0.00025576 0.0723698 0.071466826 2 -234.0383256515 -0.025006380695 0.01585551 0.00037286 0.0572034 0.057588978 3 -234.0682216442 -0.029895992727 0.01631744 0.00051240 0.0337406 0.035260957 4 -234.0878113075 -0.019589663304 0.00242612 0.00005893 0.0030372 0.002670844 5 -234.0879180971 -0.000106789592 0.01015860 0.00022305 0.0023921 0.002011944 6 -234.0880403346 -0.000122237531 0.00064799 0.00001819 0.0011194 0.000770198 *** 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 -234.08805338 -0.0000130452 0.000273 0.000273 0.000568 0.000013 *** Restarting incremental Fock matrix formation *** 8 -234.08805787 -0.0000044876 0.000079 0.000144 0.000108 0.000004 9 -234.08805757 0.0000002981 0.000118 0.000091 0.000059 0.000002 10 -234.08805819 -0.0000006235 0.000011 0.000045 0.000017 0.000000 11 -234.08805819 0.0000000034 0.000023 0.000045 0.000015 0.000000 12 -234.08805820 -0.0000000060 0.000010 0.000024 0.000007 0.000000 13 -234.08805819 0.0000000024 0.000007 0.000010 0.000004 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64367 ( 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 ... 64367 Total number of batches ... 1014 Average number of points per batch ... 63 Average number of grid points per atom ... 4023 Average number of shells per batch ... 72.32 (68.23%) Average number of basis functions per batch ... 173.20 (70.40%) Average number of large shells per batch ... 58.65 (81.10%) Average number of large basis fcns per batch ... 139.46 (80.52%) Maximum spatial batch extension ... 22.30, 21.69, 26.75 au Average spatial batch extension ... 0.32, 0.34, 0.33 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000247215 Integrated number of electrons ... 46.000055592 Previous integrated no of electrons ... 46.002382368 Old exchange energy = -4.055229858 Eh New exchange energy = -4.055259025 Eh Exchange energy change after final integration = -0.000029168 Eh Total energy after final integration = -234.087840154 Eh Final COS-X integration done in = 1.983 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.08784015 Eh -6369.85397 eV Components: Nuclear Repulsion : 245.60259352 Eh 6683.18634 eV Electronic Energy : -479.69043368 Eh -13053.04030 eV One Electron Energy: -800.94924858 Eh -21794.93709 eV Two Electron Energy: 321.25881490 Eh 8741.89678 eV CPCM Dielectric : -0.00350505 Eh -0.09538 eV Virial components: Potential Energy : -468.16238707 Eh -12739.34621 eV Kinetic Energy : 234.07454691 Eh 6369.49224 eV Virial Ratio : 2.00005679 DFT components: N(Alpha) : 23.000027795971 electrons N(Beta) : 23.000027795971 electrons N(Total) : 46.000055591942 electrons E(X) : -30.228294865659 Eh E(C) : -1.775491741116 Eh E(XC) : -32.003786606774 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03154951 Charge-correction : 0.00006054 Eh 0.00165 eV Free-energy (cav+disp) : 0.00349039 Eh 0.09498 eV Corrected G(solv) : -234.08428922 Eh -6369.75734 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.4687e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0072e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.8289e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 9.3553e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6130e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.022292 -272.7204 1 1.0000 -10.020255 -272.6650 2 1.0000 -10.016930 -272.5745 3 1.0000 -10.004605 -272.2391 4 1.0000 -9.990442 -271.8537 5 1.0000 -9.983295 -271.6593 6 1.0000 -0.834230 -22.7005 7 1.0000 -0.730207 -19.8699 8 1.0000 -0.722199 -19.6520 9 1.0000 -0.602002 -16.3813 10 1.0000 -0.565781 -15.3957 11 1.0000 -0.498074 -13.5533 12 1.0000 -0.477662 -12.9979 13 1.0000 -0.455255 -12.3881 14 1.0000 -0.412812 -11.2332 15 1.0000 -0.399169 -10.8619 16 1.0000 -0.375192 -10.2095 17 1.0000 -0.358220 -9.7477 18 1.0000 -0.351466 -9.5639 19 1.0000 -0.295590 -8.0434 20 1.0000 -0.274785 -7.4773 21 1.0000 -0.262469 -7.1422 22 1.0000 -0.218886 -5.9562 23 0.0000 -0.000993 -0.0270 24 0.0000 0.018491 0.5032 25 0.0000 0.053904 1.4668 26 0.0000 0.068323 1.8592 27 0.0000 0.071686 1.9507 28 0.0000 0.085750 2.3334 29 0.0000 0.097838 2.6623 30 0.0000 0.106129 2.8879 31 0.0000 0.112656 3.0655 32 0.0000 0.143853 3.9145 33 0.0000 0.148146 4.0313 34 0.0000 0.167577 4.5600 35 0.0000 0.186334 5.0704 36 0.0000 0.202803 5.5185 37 0.0000 0.211806 5.7635 38 0.0000 0.215642 5.8679 39 0.0000 0.225618 6.1394 40 0.0000 0.236149 6.4260 41 0.0000 0.249470 6.7884 42 0.0000 0.260245 7.0816 43 0.0000 0.262010 7.1297 44 0.0000 0.283430 7.7125 45 0.0000 0.296829 8.0771 46 0.0000 0.329505 8.9663 47 0.0000 0.331299 9.0151 48 0.0000 0.349064 9.4985 49 0.0000 0.374853 10.2003 50 0.0000 0.381934 10.3929 51 0.0000 0.398405 10.8411 52 0.0000 0.401401 10.9227 53 0.0000 0.411610 11.2005 54 0.0000 0.417662 11.3652 55 0.0000 0.424180 11.5425 56 0.0000 0.432966 11.7816 57 0.0000 0.442678 12.0459 58 0.0000 0.453345 12.3362 59 0.0000 0.456852 12.4316 60 0.0000 0.470877 12.8132 61 0.0000 0.488429 13.2908 62 0.0000 0.494507 13.4562 63 0.0000 0.502192 13.6653 64 0.0000 0.517388 14.0789 65 0.0000 0.530447 14.4342 66 0.0000 0.543977 14.8024 67 0.0000 0.567297 15.4369 68 0.0000 0.591153 16.0861 69 0.0000 0.594293 16.1715 70 0.0000 0.625025 17.0078 71 0.0000 0.661840 18.0096 72 0.0000 0.704337 19.1660 73 0.0000 0.723895 19.6982 74 0.0000 0.752915 20.4879 75 0.0000 0.778787 21.1919 76 0.0000 0.811226 22.0746 77 0.0000 0.848155 23.0795 78 0.0000 0.862332 23.4653 79 0.0000 0.894155 24.3312 80 0.0000 0.906148 24.6575 81 0.0000 0.928366 25.2621 82 0.0000 0.941447 25.6181 83 0.0000 0.962742 26.1975 84 0.0000 0.988660 26.9028 85 0.0000 1.013050 27.5665 86 0.0000 1.022657 27.8279 87 0.0000 1.033740 28.1295 88 0.0000 1.073687 29.2165 89 0.0000 1.083935 29.4954 90 0.0000 1.098691 29.8969 91 0.0000 1.116583 30.3838 92 0.0000 1.130366 30.7588 93 0.0000 1.171649 31.8822 94 0.0000 1.174197 31.9515 95 0.0000 1.188209 32.3328 96 0.0000 1.210107 32.9287 97 0.0000 1.256298 34.1856 98 0.0000 1.298440 35.3323 99 0.0000 1.313610 35.7452 100 0.0000 1.358341 36.9623 101 0.0000 1.376872 37.4666 102 0.0000 1.391779 37.8722 103 0.0000 1.439434 39.1690 104 0.0000 1.461224 39.7619 105 0.0000 1.509698 41.0810 106 0.0000 1.519215 41.3400 107 0.0000 1.542610 41.9765 108 0.0000 1.550120 42.1809 109 0.0000 1.554038 42.2875 110 0.0000 1.591803 43.3152 111 0.0000 1.604375 43.6573 112 0.0000 1.622316 44.1455 113 0.0000 1.639098 44.6021 114 0.0000 1.656493 45.0755 115 0.0000 1.671938 45.4957 116 0.0000 1.693453 46.0812 117 0.0000 1.708123 46.4804 118 0.0000 1.739923 47.3457 119 0.0000 1.790952 48.7343 120 0.0000 1.795896 48.8688 121 0.0000 1.803641 49.0796 122 0.0000 1.864275 50.7295 123 0.0000 1.874881 51.0181 124 0.0000 1.894573 51.5540 125 0.0000 1.958152 53.2840 126 0.0000 1.963798 53.4377 127 0.0000 1.995871 54.3104 128 0.0000 2.007604 54.6297 129 0.0000 2.016178 54.8630 130 0.0000 2.053574 55.8806 131 0.0000 2.072564 56.3973 132 0.0000 2.105038 57.2810 133 0.0000 2.149606 58.4938 134 0.0000 2.206199 60.0337 135 0.0000 2.226726 60.5923 136 0.0000 2.238459 60.9116 137 0.0000 2.257699 61.4351 138 0.0000 2.287094 62.2350 139 0.0000 2.331756 63.4503 140 0.0000 2.337505 63.6067 141 0.0000 2.363027 64.3012 142 0.0000 2.397922 65.2508 143 0.0000 2.420781 65.8728 144 0.0000 2.455106 66.8068 145 0.0000 2.472416 67.2779 146 0.0000 2.488521 67.7161 147 0.0000 2.526653 68.7537 148 0.0000 2.545885 69.2770 149 0.0000 2.561449 69.7006 150 0.0000 2.576645 70.1141 151 0.0000 2.602238 70.8105 152 0.0000 2.632547 71.6353 153 0.0000 2.638404 71.7946 154 0.0000 2.649869 72.1066 155 0.0000 2.663126 72.4673 156 0.0000 2.679982 72.9260 157 0.0000 2.687311 73.1254 158 0.0000 2.716949 73.9319 159 0.0000 2.741944 74.6121 160 0.0000 2.748725 74.7966 161 0.0000 2.758020 75.0495 162 0.0000 2.824426 76.8565 163 0.0000 2.861260 77.8588 164 0.0000 2.871081 78.1261 165 0.0000 2.888290 78.5944 166 0.0000 2.904150 79.0259 167 0.0000 2.925048 79.5946 168 0.0000 2.963701 80.6464 169 0.0000 2.990632 81.3792 170 0.0000 3.021196 82.2109 171 0.0000 3.040286 82.7304 172 0.0000 3.055646 83.1484 173 0.0000 3.067196 83.4626 174 0.0000 3.084123 83.9232 175 0.0000 3.107127 84.5492 176 0.0000 3.118201 84.8506 177 0.0000 3.158742 85.9537 178 0.0000 3.185631 86.6854 179 0.0000 3.192768 86.8796 180 0.0000 3.208791 87.3157 181 0.0000 3.242834 88.2420 182 0.0000 3.256629 88.6174 183 0.0000 3.271378 89.0187 184 0.0000 3.303097 89.8818 185 0.0000 3.306045 89.9621 186 0.0000 3.317214 90.2660 187 0.0000 3.337391 90.8150 188 0.0000 3.359318 91.4117 189 0.0000 3.378871 91.9437 190 0.0000 3.399559 92.5067 191 0.0000 3.419359 93.0455 192 0.0000 3.461851 94.2017 193 0.0000 3.482307 94.7584 194 0.0000 3.491427 95.0066 195 0.0000 3.508182 95.4625 196 0.0000 3.528736 96.0218 197 0.0000 3.549209 96.5789 198 0.0000 3.598734 97.9265 199 0.0000 3.651348 99.3582 200 0.0000 3.658016 99.5397 201 0.0000 3.699802 100.6767 202 0.0000 3.729975 101.4978 203 0.0000 3.764145 102.4276 204 0.0000 3.798952 103.3747 205 0.0000 3.814860 103.8076 206 0.0000 3.824571 104.0719 207 0.0000 3.869365 105.2908 208 0.0000 3.890875 105.8761 209 0.0000 3.915110 106.5356 210 0.0000 3.951814 107.5343 211 0.0000 3.998161 108.7955 212 0.0000 4.022695 109.4631 213 0.0000 4.060184 110.4832 214 0.0000 4.112566 111.9086 215 0.0000 4.142929 112.7348 216 0.0000 4.186327 113.9158 217 0.0000 4.229193 115.0822 218 0.0000 4.244234 115.4915 219 0.0000 4.279816 116.4597 220 0.0000 4.343516 118.1931 221 0.0000 4.379204 119.1642 222 0.0000 4.396809 119.6433 223 0.0000 4.459421 121.3470 224 0.0000 4.490394 122.1898 225 0.0000 4.534566 123.3918 226 0.0000 4.601402 125.2105 227 0.0000 4.640466 126.2735 228 0.0000 4.728968 128.6818 229 0.0000 4.775094 129.9369 230 0.0000 4.780549 130.0853 231 0.0000 4.800541 130.6294 232 0.0000 4.836962 131.6204 233 0.0000 4.856137 132.1422 234 0.0000 4.894053 133.1740 235 0.0000 5.002254 136.1182 236 0.0000 5.090476 138.5189 237 0.0000 5.143768 139.9690 238 0.0000 5.159805 140.4054 239 0.0000 5.289433 143.9328 240 0.0000 22.079819 600.8224 241 0.0000 22.307153 607.0085 242 0.0000 22.511851 612.5786 243 0.0000 22.693263 617.5151 244 0.0000 22.777668 619.8119 245 0.0000 23.145502 629.8211 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.022292 -272.7204 1 1.0000 -10.020255 -272.6650 2 1.0000 -10.016930 -272.5745 3 1.0000 -10.004605 -272.2391 4 1.0000 -9.990442 -271.8537 5 1.0000 -9.983295 -271.6593 6 1.0000 -0.834230 -22.7005 7 1.0000 -0.730207 -19.8699 8 1.0000 -0.722199 -19.6520 9 1.0000 -0.602002 -16.3813 10 1.0000 -0.565781 -15.3957 11 1.0000 -0.498074 -13.5533 12 1.0000 -0.477662 -12.9979 13 1.0000 -0.455255 -12.3881 14 1.0000 -0.412812 -11.2332 15 1.0000 -0.399169 -10.8619 16 1.0000 -0.375192 -10.2095 17 1.0000 -0.358220 -9.7477 18 1.0000 -0.351466 -9.5639 19 1.0000 -0.295590 -8.0434 20 1.0000 -0.274785 -7.4773 21 1.0000 -0.262469 -7.1422 22 1.0000 -0.218886 -5.9562 23 0.0000 -0.000993 -0.0270 24 0.0000 0.018491 0.5032 25 0.0000 0.053904 1.4668 26 0.0000 0.068323 1.8592 27 0.0000 0.071686 1.9507 28 0.0000 0.085750 2.3334 29 0.0000 0.097838 2.6623 30 0.0000 0.106129 2.8879 31 0.0000 0.112656 3.0655 32 0.0000 0.143853 3.9145 33 0.0000 0.148146 4.0313 34 0.0000 0.167577 4.5600 35 0.0000 0.186334 5.0704 36 0.0000 0.202803 5.5185 37 0.0000 0.211806 5.7635 38 0.0000 0.215642 5.8679 39 0.0000 0.225618 6.1394 40 0.0000 0.236149 6.4260 41 0.0000 0.249470 6.7884 42 0.0000 0.260245 7.0816 43 0.0000 0.262010 7.1297 44 0.0000 0.283430 7.7125 45 0.0000 0.296829 8.0771 46 0.0000 0.329505 8.9663 47 0.0000 0.331299 9.0151 48 0.0000 0.349064 9.4985 49 0.0000 0.374853 10.2003 50 0.0000 0.381934 10.3929 51 0.0000 0.398405 10.8411 52 0.0000 0.401401 10.9227 53 0.0000 0.411610 11.2005 54 0.0000 0.417662 11.3652 55 0.0000 0.424180 11.5425 56 0.0000 0.432966 11.7816 57 0.0000 0.442678 12.0459 58 0.0000 0.453345 12.3362 59 0.0000 0.456852 12.4316 60 0.0000 0.470877 12.8132 61 0.0000 0.488429 13.2908 62 0.0000 0.494507 13.4562 63 0.0000 0.502192 13.6653 64 0.0000 0.517388 14.0789 65 0.0000 0.530447 14.4342 66 0.0000 0.543977 14.8024 67 0.0000 0.567297 15.4369 68 0.0000 0.591153 16.0861 69 0.0000 0.594293 16.1715 70 0.0000 0.625025 17.0078 71 0.0000 0.661840 18.0096 72 0.0000 0.704337 19.1660 73 0.0000 0.723895 19.6982 74 0.0000 0.752915 20.4879 75 0.0000 0.778787 21.1919 76 0.0000 0.811226 22.0746 77 0.0000 0.848155 23.0795 78 0.0000 0.862332 23.4653 79 0.0000 0.894155 24.3312 80 0.0000 0.906148 24.6575 81 0.0000 0.928366 25.2621 82 0.0000 0.941447 25.6181 83 0.0000 0.962742 26.1975 84 0.0000 0.988660 26.9028 85 0.0000 1.013050 27.5665 86 0.0000 1.022657 27.8279 87 0.0000 1.033740 28.1295 88 0.0000 1.073687 29.2165 89 0.0000 1.083935 29.4954 90 0.0000 1.098691 29.8969 91 0.0000 1.116583 30.3838 92 0.0000 1.130366 30.7588 93 0.0000 1.171649 31.8822 94 0.0000 1.174197 31.9515 95 0.0000 1.188209 32.3328 96 0.0000 1.210107 32.9287 97 0.0000 1.256298 34.1856 98 0.0000 1.298440 35.3323 99 0.0000 1.313610 35.7452 100 0.0000 1.358341 36.9623 101 0.0000 1.376872 37.4666 102 0.0000 1.391779 37.8722 103 0.0000 1.439434 39.1690 104 0.0000 1.461224 39.7619 105 0.0000 1.509698 41.0810 106 0.0000 1.519215 41.3400 107 0.0000 1.542610 41.9765 108 0.0000 1.550120 42.1809 109 0.0000 1.554038 42.2875 110 0.0000 1.591803 43.3152 111 0.0000 1.604375 43.6573 112 0.0000 1.622316 44.1455 113 0.0000 1.639098 44.6021 114 0.0000 1.656493 45.0755 115 0.0000 1.671938 45.4957 116 0.0000 1.693453 46.0812 117 0.0000 1.708123 46.4804 118 0.0000 1.739923 47.3457 119 0.0000 1.790952 48.7343 120 0.0000 1.795896 48.8688 121 0.0000 1.803641 49.0796 122 0.0000 1.864275 50.7295 123 0.0000 1.874881 51.0181 124 0.0000 1.894573 51.5540 125 0.0000 1.958152 53.2840 126 0.0000 1.963798 53.4377 127 0.0000 1.995871 54.3104 128 0.0000 2.007604 54.6297 129 0.0000 2.016178 54.8630 130 0.0000 2.053574 55.8806 131 0.0000 2.072564 56.3973 132 0.0000 2.105038 57.2810 133 0.0000 2.149606 58.4938 134 0.0000 2.206199 60.0337 135 0.0000 2.226726 60.5923 136 0.0000 2.238459 60.9116 137 0.0000 2.257699 61.4351 138 0.0000 2.287094 62.2350 139 0.0000 2.331756 63.4503 140 0.0000 2.337505 63.6067 141 0.0000 2.363027 64.3012 142 0.0000 2.397922 65.2508 143 0.0000 2.420781 65.8728 144 0.0000 2.455106 66.8068 145 0.0000 2.472416 67.2779 146 0.0000 2.488521 67.7161 147 0.0000 2.526653 68.7537 148 0.0000 2.545885 69.2770 149 0.0000 2.561449 69.7006 150 0.0000 2.576645 70.1141 151 0.0000 2.602238 70.8105 152 0.0000 2.632547 71.6353 153 0.0000 2.638404 71.7946 154 0.0000 2.649869 72.1066 155 0.0000 2.663126 72.4673 156 0.0000 2.679982 72.9260 157 0.0000 2.687311 73.1254 158 0.0000 2.716949 73.9319 159 0.0000 2.741944 74.6121 160 0.0000 2.748725 74.7966 161 0.0000 2.758020 75.0495 162 0.0000 2.824426 76.8565 163 0.0000 2.861260 77.8588 164 0.0000 2.871081 78.1261 165 0.0000 2.888290 78.5944 166 0.0000 2.904150 79.0259 167 0.0000 2.925048 79.5946 168 0.0000 2.963701 80.6464 169 0.0000 2.990632 81.3792 170 0.0000 3.021196 82.2109 171 0.0000 3.040286 82.7304 172 0.0000 3.055646 83.1484 173 0.0000 3.067196 83.4626 174 0.0000 3.084123 83.9232 175 0.0000 3.107127 84.5492 176 0.0000 3.118201 84.8506 177 0.0000 3.158742 85.9537 178 0.0000 3.185631 86.6854 179 0.0000 3.192768 86.8796 180 0.0000 3.208791 87.3157 181 0.0000 3.242834 88.2420 182 0.0000 3.256629 88.6174 183 0.0000 3.271378 89.0187 184 0.0000 3.303097 89.8818 185 0.0000 3.306045 89.9621 186 0.0000 3.317214 90.2660 187 0.0000 3.337391 90.8150 188 0.0000 3.359318 91.4117 189 0.0000 3.378871 91.9437 190 0.0000 3.399559 92.5067 191 0.0000 3.419359 93.0455 192 0.0000 3.461851 94.2017 193 0.0000 3.482307 94.7584 194 0.0000 3.491427 95.0066 195 0.0000 3.508182 95.4625 196 0.0000 3.528736 96.0218 197 0.0000 3.549209 96.5789 198 0.0000 3.598734 97.9265 199 0.0000 3.651348 99.3582 200 0.0000 3.658016 99.5397 201 0.0000 3.699802 100.6767 202 0.0000 3.729975 101.4978 203 0.0000 3.764145 102.4276 204 0.0000 3.798952 103.3747 205 0.0000 3.814860 103.8076 206 0.0000 3.824571 104.0719 207 0.0000 3.869365 105.2908 208 0.0000 3.890875 105.8761 209 0.0000 3.915110 106.5356 210 0.0000 3.951814 107.5343 211 0.0000 3.998161 108.7955 212 0.0000 4.022695 109.4631 213 0.0000 4.060184 110.4832 214 0.0000 4.112566 111.9086 215 0.0000 4.142929 112.7348 216 0.0000 4.186327 113.9158 217 0.0000 4.229193 115.0822 218 0.0000 4.244234 115.4915 219 0.0000 4.279816 116.4597 220 0.0000 4.343516 118.1931 221 0.0000 4.379204 119.1642 222 0.0000 4.396809 119.6433 223 0.0000 4.459421 121.3470 224 0.0000 4.490394 122.1898 225 0.0000 4.534566 123.3918 226 0.0000 4.601402 125.2105 227 0.0000 4.640466 126.2735 228 0.0000 4.728968 128.6818 229 0.0000 4.775094 129.9369 230 0.0000 4.780549 130.0853 231 0.0000 4.800541 130.6294 232 0.0000 4.836962 131.6204 233 0.0000 4.856137 132.1422 234 0.0000 4.894053 133.1740 235 0.0000 5.002254 136.1182 236 0.0000 5.090476 138.5189 237 0.0000 5.143768 139.9690 238 0.0000 5.159805 140.4054 239 0.0000 5.289433 143.9328 240 0.0000 22.079819 600.8224 241 0.0000 22.307153 607.0085 242 0.0000 22.511851 612.5786 243 0.0000 22.693263 617.5151 244 0.0000 22.777668 619.8119 245 0.0000 23.145502 629.8211 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.108020 0.000000 1 C : -0.164591 0.000000 2 H : 0.098804 0.000000 3 C : -0.218261 0.000000 4 H : 0.141090 0.000000 5 C : -0.298364 0.000000 6 H : 0.120472 0.000000 7 C : 0.018446 0.000000 8 H : 0.066113 0.000000 9 H : 0.113360 0.000000 10 C : -0.202139 0.000000 11 H : 0.100578 0.000000 12 H : 0.075193 0.000000 13 C : -0.124666 0.000000 14 H : 0.078632 0.000000 15 H : 0.087313 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.870606 s : 0.870606 pz : 0.005660 p : 0.021374 px : 0.004825 py : 0.010888 1 C s : 3.090343 s : 3.090343 pz : 0.993547 p : 2.962779 px : 0.949538 py : 1.019694 dz2 : 0.025675 d : 0.105410 dxz : 0.018972 dyz : 0.013606 dx2y2 : 0.029939 dxy : 0.017219 f0 : 0.001126 f : 0.006059 f+1 : 0.000949 f-1 : 0.000158 f+2 : 0.000619 f-2 : 0.000771 f+3 : 0.001287 f-3 : 0.001149 2 H s : 0.879845 s : 0.879845 pz : 0.011747 p : 0.021351 px : 0.004623 py : 0.004981 3 C s : 3.182537 s : 3.182537 pz : 1.002518 p : 2.938213 px : 0.972698 py : 0.962997 dz2 : 0.004576 d : 0.090888 dxz : 0.006175 dyz : 0.021227 dx2y2 : 0.030291 dxy : 0.028619 f0 : 0.001123 f : 0.006623 f+1 : 0.000781 f-1 : 0.000607 f+2 : 0.000373 f-2 : 0.000870 f+3 : 0.001438 f-3 : 0.001429 4 H s : 0.834585 s : 0.834585 pz : 0.006224 p : 0.024325 px : 0.012557 py : 0.005544 5 C s : 3.298286 s : 3.298286 pz : 1.003048 p : 2.894809 px : 0.960979 py : 0.930782 dz2 : 0.004534 d : 0.098337 dxz : 0.015264 dyz : 0.015404 dx2y2 : 0.020297 dxy : 0.042838 f0 : 0.001280 f : 0.006933 f+1 : 0.000668 f-1 : 0.000514 f+2 : 0.001067 f-2 : 0.000268 f+3 : 0.001635 f-3 : 0.001502 6 H s : 0.857666 s : 0.857666 pz : 0.005320 p : 0.021862 px : 0.008569 py : 0.007973 7 C s : 2.937469 s : 2.937469 pz : 0.963505 p : 2.922965 px : 0.911632 py : 1.047828 dz2 : 0.020526 d : 0.114594 dxz : 0.025432 dyz : 0.017215 dx2y2 : 0.031892 dxy : 0.019528 f0 : 0.000707 f : 0.006527 f+1 : 0.000714 f-1 : 0.000889 f+2 : 0.000795 f-2 : 0.000667 f+3 : 0.001224 f-3 : 0.001531 8 H s : 0.911262 s : 0.911262 pz : 0.011263 p : 0.022625 px : 0.005922 py : 0.005440 9 H s : 0.864553 s : 0.864553 pz : 0.007485 p : 0.022088 px : 0.004842 py : 0.009761 10 C s : 3.065469 s : 3.065469 pz : 1.014292 p : 2.990807 px : 1.030644 py : 0.945870 dz2 : 0.023957 d : 0.137830 dxz : 0.008476 dyz : 0.039054 dx2y2 : 0.034899 dxy : 0.031444 f0 : 0.001520 f : 0.008033 f+1 : 0.000504 f-1 : 0.000554 f+2 : 0.001508 f-2 : 0.000653 f+3 : 0.001886 f-3 : 0.001409 11 H s : 0.877312 s : 0.877312 pz : 0.005896 p : 0.022110 px : 0.010889 py : 0.005325 12 H s : 0.901907 s : 0.901907 pz : 0.012240 p : 0.022900 px : 0.004928 py : 0.005731 13 C s : 3.062770 s : 3.062770 pz : 0.970195 p : 2.924460 px : 0.964887 py : 0.989379 dz2 : 0.021331 d : 0.129820 dxz : 0.012844 dyz : 0.035158 dx2y2 : 0.019545 dxy : 0.040942 f0 : 0.000939 f : 0.007615 f+1 : 0.000988 f-1 : 0.000714 f+2 : 0.001391 f-2 : 0.000616 f+3 : 0.001786 f-3 : 0.001181 14 H s : 0.898995 s : 0.898995 pz : 0.006747 p : 0.022373 px : 0.009431 py : 0.006195 15 H s : 0.890289 s : 0.890289 pz : 0.011171 p : 0.022398 px : 0.004858 py : 0.006369 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.148159 0.000000 1 C : -0.256320 0.000000 2 H : 0.152383 0.000000 3 C : -0.173341 0.000000 4 H : 0.124145 0.000000 5 C : -0.177787 0.000000 6 H : 0.140381 0.000000 7 C : -0.274805 0.000000 8 H : 0.159116 0.000000 9 H : 0.155733 0.000000 10 C : -0.340758 0.000000 11 H : 0.164642 0.000000 12 H : 0.172002 0.000000 13 C : -0.319960 0.000000 14 H : 0.158516 0.000000 15 H : 0.167894 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.791166 s : 0.791166 pz : 0.017114 p : 0.060675 px : 0.013927 py : 0.029634 1 C s : 2.755389 s : 2.755389 pz : 1.012402 p : 3.041148 px : 1.027586 py : 1.001160 dz2 : 0.105427 d : 0.417721 dxz : 0.069502 dyz : 0.046753 dx2y2 : 0.114173 dxy : 0.081867 f0 : 0.005527 f : 0.042062 f+1 : 0.005908 f-1 : 0.001630 f+2 : 0.006564 f-2 : 0.006921 f+3 : 0.008395 f-3 : 0.007117 2 H s : 0.787516 s : 0.787516 pz : 0.033183 p : 0.060101 px : 0.013401 py : 0.013517 3 C s : 2.783961 s : 2.783961 pz : 0.911640 p : 2.974964 px : 0.996723 py : 1.066601 dz2 : 0.026519 d : 0.375212 dxz : 0.022160 dyz : 0.070912 dx2y2 : 0.131967 dxy : 0.123654 f0 : 0.002671 f : 0.039204 f+1 : 0.003330 f-1 : 0.004019 f+2 : 0.003056 f-2 : 0.005461 f+3 : 0.010588 f-3 : 0.010080 4 H s : 0.804177 s : 0.804177 pz : 0.018190 p : 0.071678 px : 0.037158 py : 0.016329 5 C s : 2.783362 s : 2.783362 pz : 0.899465 p : 2.959294 px : 1.006606 py : 1.053224 dz2 : 0.024292 d : 0.393945 dxz : 0.057540 dyz : 0.044933 dx2y2 : 0.101567 dxy : 0.165613 f0 : 0.002999 f : 0.041185 f+1 : 0.003285 f-1 : 0.003673 f+2 : 0.007536 f-2 : 0.001634 f+3 : 0.011106 f-3 : 0.010951 6 H s : 0.798017 s : 0.798017 pz : 0.014463 p : 0.061602 px : 0.024473 py : 0.022667 7 C s : 2.726096 s : 2.726096 pz : 0.996511 p : 3.034690 px : 1.029786 py : 1.008393 dz2 : 0.079052 d : 0.463062 dxz : 0.086507 dyz : 0.077355 dx2y2 : 0.131033 dxy : 0.089115 f0 : 0.005562 f : 0.050957 f+1 : 0.007440 f-1 : 0.004985 f+2 : 0.006740 f-2 : 0.005752 f+3 : 0.008949 f-3 : 0.011530 8 H s : 0.777512 s : 0.777512 pz : 0.031246 p : 0.063372 px : 0.016716 py : 0.015409 9 H s : 0.782774 s : 0.782774 pz : 0.021801 p : 0.061493 px : 0.014016 py : 0.025676 10 C s : 2.695254 s : 2.695254 pz : 0.972024 p : 3.028146 px : 0.980742 py : 1.075380 dz2 : 0.106541 d : 0.547734 dxz : 0.037822 dyz : 0.125150 dx2y2 : 0.148438 dxy : 0.129783 f0 : 0.011002 f : 0.069624 f+1 : 0.003334 f-1 : 0.006878 f+2 : 0.013371 f-2 : 0.008097 f+3 : 0.014835 f-3 : 0.012107 11 H s : 0.775031 s : 0.775031 pz : 0.017309 p : 0.060327 px : 0.027916 py : 0.015102 12 H s : 0.766496 s : 0.766496 pz : 0.031175 p : 0.061501 px : 0.014509 py : 0.015816 13 C s : 2.707026 s : 2.707026 pz : 0.975316 p : 3.025398 px : 0.981483 py : 1.068599 dz2 : 0.078279 d : 0.523499 dxz : 0.063470 dyz : 0.132571 dx2y2 : 0.099581 dxy : 0.149599 f0 : 0.007372 f : 0.064036 f+1 : 0.006916 f-1 : 0.008360 f+2 : 0.010561 f-2 : 0.006149 f+3 : 0.013384 f-3 : 0.011292 14 H s : 0.780394 s : 0.780394 pz : 0.019489 p : 0.061090 px : 0.024423 py : 0.017178 15 H s : 0.770504 s : 0.770504 pz : 0.029959 p : 0.061602 px : 0.014479 py : 0.017164 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.8920 1.0000 0.1080 0.9651 0.9651 -0.0000 1 C 6.1646 6.0000 -0.1646 4.0204 4.0204 -0.0000 2 H 0.9012 1.0000 0.0988 0.9665 0.9665 0.0000 3 C 6.2183 6.0000 -0.2183 3.9311 3.9311 0.0000 4 H 0.8589 1.0000 0.1411 0.9608 0.9608 -0.0000 5 C 6.2984 6.0000 -0.2984 4.0307 4.0307 0.0000 6 H 0.8795 1.0000 0.1205 0.9732 0.9732 -0.0000 7 C 5.9816 6.0000 0.0184 3.9294 3.9294 0.0000 8 H 0.9339 1.0000 0.0661 0.9770 0.9770 0.0000 9 H 0.8866 1.0000 0.1134 0.9636 0.9636 0.0000 10 C 6.2021 6.0000 -0.2021 4.2362 4.2362 -0.0000 11 H 0.8994 1.0000 0.1006 0.9547 0.9547 -0.0000 12 H 0.9248 1.0000 0.0752 0.9640 0.9640 -0.0000 13 C 6.1247 6.0000 -0.1247 4.1113 4.1113 -0.0000 14 H 0.9214 1.0000 0.0786 0.9671 0.9671 -0.0000 15 H 0.9127 1.0000 0.0873 0.9634 0.9634 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9489 B( 1-C , 2-H ) : 0.9066 B( 1-C , 3-C ) : 1.0354 B( 1-C , 13-C ) : 1.0607 B( 3-C , 4-H ) : 0.9601 B( 3-C , 5-C ) : 1.8873 B( 5-C , 6-H ) : 0.9781 B( 5-C , 7-C ) : 1.0314 B( 7-C , 8-H ) : 0.8662 B( 7-C , 9-H ) : 0.9353 B( 7-C , 10-C ) : 1.1159 B( 10-C , 11-H ) : 0.9265 B( 10-C , 12-H ) : 0.9206 B( 10-C , 13-C ) : 1.1588 B( 13-C , 14-H ) : 0.9377 B( 13-C , 15-H ) : 0.9346 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 26 sec Total time .... 26.961 sec Sum of individual times .... 26.022 sec ( 96.5%) Fock matrix formation .... 24.736 sec ( 91.7%) Split-RI-J .... 2.748 sec ( 11.1% of F) Chain of spheres X .... 16.053 sec ( 64.9% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 1.826 sec ( 7.4% of F) Basis function eval. .... 0.274 sec ( 15.0% of XC) Density eval. .... 0.388 sec ( 21.3% of XC) XC-Functional eval. .... 0.028 sec ( 1.6% of XC) XC-Potential eval. .... 0.815 sec ( 44.6% of XC) Diagonalization .... 0.167 sec ( 0.6%) Density matrix formation .... 0.020 sec ( 0.1%) Population analysis .... 0.044 sec ( 0.2%) Initial guess .... 0.237 sec ( 0.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.083 sec ( 0.3%) Grid generation .... 0.736 sec ( 2.7%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.087840154411 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.021593785 0.001821661 0.004982019 2 C : 0.029117220 0.006141815 0.006409817 3 H : -0.013810455 0.000911514 -0.000399737 4 C : -0.053102567 -0.045544669 -0.005636747 5 H : 0.040428838 0.011769907 0.002799100 6 C : 0.029780226 0.050155776 -0.009098002 7 H : 0.000185764 0.000626731 -0.002094108 8 C : 0.040890995 -0.030913198 0.032245468 9 H : -0.004466794 -0.020183754 0.016539138 10 H : -0.003376274 -0.020840284 0.002812888 11 C : -0.050895451 -0.125533302 -0.041499836 12 H : -0.021409078 -0.016893875 -0.013633904 13 H : -0.024769183 -0.018330779 -0.016713537 14 C : 0.031002343 0.147962119 0.033605660 15 H : -0.010869592 0.026906196 -0.004749851 16 H : -0.010426457 0.031121235 -0.005209842 Difference to translation invariance: : -0.0001266791 -0.0008229067 0.0003585271 Norm of the cartesian gradient ... 0.2545852285 RMS gradient ... 0.0367462126 MAX gradient ... 0.1479621186 ------- TIMINGS ------- Total SCF gradient time ... 4.805 sec One electron gradient .... 0.046 sec ( 1.0%) Prescreening matrices .... 0.090 sec ( 1.9%) RI-J Coulomb gradient .... 0.427 sec ( 8.9%) COSX gradient .... 2.009 sec ( 41.8%) XC gradient .... 1.376 sec ( 28.6%) CPCM gradient .... 0.287 sec ( 6.0%) A-Matrix (El+Nuc) .... 0.008 sec ( 0.2%) Potential .... 0.279 sec ( 5.8%) ------------------------------------------------------------------------------ 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 .... 16 Number of internal coordinates .... 89 Current Energy .... -234.087840154 Eh Current gradient norm .... 0.254585229 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 .... 0.922409643 Lowest eigenvalues of augmented Hessian: -0.098372004 0.017340606 0.020067481 0.022653894 0.023393620 Length of the computed step .... 0.418700047 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.098372 iter: 1 x= -0.195373 g= 0.879473 f(x)= 0.085310 iter: 2 x= -0.265956 g= 0.400314 f(x)= 0.028256 iter: 3 x= -0.284943 g= 0.269231 f(x)= 0.005112 iter: 4 x= -0.285888 g= 0.245376 f(x)= 0.000232 iter: 5 x= -0.285890 g= 0.244275 f(x)= 0.000001 iter: 6 x= -0.285890 g= 0.244273 f(x)= 0.000000 iter: 7 x= -0.285890 g= 0.244273 f(x)= 0.000000 The output lambda is .... -0.285890 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0317999364 Transforming coordinates: Iter 0: RMS(Cart)= 0.0743700110 RMS(Int)= 0.0318005887 Iter 1: RMS(Cart)= 0.0012226781 RMS(Int)= 0.0007533435 Iter 2: RMS(Cart)= 0.0000527336 RMS(Int)= 0.0000303322 Iter 3: RMS(Cart)= 0.0000026978 RMS(Int)= 0.0000018866 Iter 4: RMS(Cart)= 0.0000001466 RMS(Int)= 0.0000000930 Iter 5: RMS(Cart)= 0.0000000087 RMS(Int)= 0.0000000067 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0277308283 0.0001000000 NO MAX gradient 0.2141428655 0.0003000000 NO RMS step 0.0317999364 0.0020000000 NO MAX step 0.2017767911 0.0040000000 NO ........................................................ Max(Bonds) 0.1068 Max(Angles) 2.19 Max(Dihed) 2.19 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,H 0) 1.0913 -0.001641 0.0013 1.0926 2. B(H 2,C 1) 1.0998 0.000480 -0.0004 1.0994 3. B(C 3,C 1) 1.5011 -0.003834 -0.0004 1.5007 4. B(H 4,C 3) 1.0320 -0.041602 0.0301 1.0621 5. B(C 5,C 3) 1.3761 0.027309 -0.0193 1.3567 6. B(H 6,C 5) 1.0864 0.000302 -0.0002 1.0862 7. B(C 7,C 5) 1.4621 -0.024952 0.0157 1.4778 8. B(H 8,C 7) 1.0700 -0.020743 0.0163 1.0863 9. B(H 9,C 7) 1.0700 -0.014832 0.0117 1.0817 10. B(C 10,C 7) 1.4222 -0.078821 0.0530 1.4752 11. B(H 11,C 10) 1.0700 -0.015700 0.0123 1.0823 12. B(H 12,C 10) 1.0700 -0.016951 0.0133 1.0833 13. B(C 13,C 10) 1.3192 -0.214143 0.1068 1.4260 14. B(C 13,C 1) 1.4881 -0.033722 0.0261 1.5142 15. B(H 14,C 13) 1.0700 -0.015782 0.0124 1.0824 16. B(H 15,C 13) 1.0700 -0.014110 0.0111 1.0811 17. A(H 0,C 1,H 2) 105.79 0.000079 -0.19 105.60 18. A(H 0,C 1,C 3) 119.35 0.012566 -1.67 117.68 19. A(H 2,C 1,C 13) 119.04 0.009700 -1.44 117.59 20. A(H 0,C 1,C 13) 99.50 -0.008532 1.57 101.08 21. A(C 3,C 1,C 13) 112.12 -0.009187 0.73 112.86 22. A(H 2,C 1,C 3) 101.89 -0.002097 0.63 102.53 23. A(C 1,C 3,H 4) 121.49 0.014133 -0.85 120.63 24. A(C 1,C 3,C 5) 117.02 -0.028135 1.66 118.68 25. A(H 4,C 3,C 5) 121.49 0.014002 -0.81 120.68 26. A(C 3,C 5,H 6) 120.10 0.015210 -0.86 119.24 27. A(H 6,C 5,C 7) 119.41 0.014362 -0.79 118.61 28. A(C 3,C 5,C 7) 120.40 -0.030214 1.72 122.12 29. A(H 8,C 7,C 10) 106.01 -0.015677 1.37 107.37 30. A(C 5,C 7,C 10) 115.38 0.009597 -0.66 114.72 31. A(H 8,C 7,H 9) 113.68 0.010837 -1.35 112.33 32. A(H 9,C 7,C 10) 107.97 -0.000345 0.29 108.27 33. A(C 5,C 7,H 9) 107.97 -0.006228 0.22 108.20 34. A(C 5,C 7,H 8) 106.01 0.002712 0.03 106.04 35. A(H 12,C 10,C 13) 102.57 -0.014929 1.67 104.24 36. A(H 11,C 10,C 13) 106.46 -0.021389 1.65 108.11 37. A(C 7,C 10,C 13) 121.22 0.035292 -2.19 119.03 38. A(H 11,C 10,H 12) 118.40 0.018348 -2.12 116.28 39. A(C 7,C 10,H 12) 102.57 -0.005135 0.28 102.85 40. A(C 7,C 10,H 11) 106.46 -0.006812 0.27 106.73 41. A(H 14,C 13,H 15) 117.70 0.015958 -1.94 115.76 42. A(C 10,C 13,H 15) 103.06 -0.013476 1.73 104.79 43. A(C 1,C 13,H 15) 103.06 -0.001321 -0.13 102.93 44. A(C 10,C 13,H 14) 106.68 -0.021798 1.80 108.47 45. A(C 1,C 13,H 14) 106.68 -0.000988 -0.13 106.54 46. A(C 1,C 13,C 10) 120.39 0.025610 -1.69 118.71 47. D(C 5,C 3,C 1,H 2) -93.66 -0.015535 1.57 -92.09 48. D(C 5,C 3,C 1,C 13) 34.73 -0.010465 0.66 35.40 49. D(H 4,C 3,C 1,H 0) -29.60 -0.008648 0.97 -28.64 50. D(H 4,C 3,C 1,H 2) 86.34 -0.003694 0.35 86.68 51. D(H 4,C 3,C 1,C 13) -145.27 0.001377 -0.56 -145.83 52. D(C 5,C 3,C 1,H 0) 150.40 -0.020489 2.19 152.59 53. D(H 6,C 5,C 3,C 1) 172.30 0.006161 -0.41 171.89 54. D(C 7,C 5,C 3,H 4) 168.76 -0.017272 2.07 170.82 55. D(C 7,C 5,C 3,C 1) -11.24 -0.005430 0.84 -10.40 56. D(H 6,C 5,C 3,H 4) -7.70 -0.005681 0.81 -6.89 57. D(H 9,C 7,C 5,H 6) 35.47 0.004386 -0.59 34.89 58. D(H 9,C 7,C 5,C 3) -141.01 0.015852 -1.83 -142.84 59. D(C 10,C 7,C 5,C 3) -20.15 0.017106 -1.72 -21.87 60. D(H 8,C 7,C 5,H 6) -86.69 -0.006584 0.87 -85.82 61. D(H 8,C 7,C 5,C 3) 96.83 0.004882 -0.37 96.45 62. D(C 10,C 7,C 5,H 6) 156.34 0.005640 -0.48 155.86 63. D(C 13,C 10,C 7,H 9) 148.48 0.002567 0.23 148.71 64. D(C 13,C 10,C 7,H 8) -89.36 0.006366 -0.44 -89.80 65. D(H 12,C 10,C 7,H 9) 35.15 0.007663 -1.00 34.15 66. D(H 12,C 10,C 7,C 5) -85.72 0.009603 -1.07 -86.79 67. D(H 11,C 10,C 7,H 9) -89.89 -0.007473 1.16 -88.73 68. D(C 13,C 10,C 7,C 5) 27.61 0.004507 0.16 27.77 69. D(H 11,C 10,C 7,H 8) 32.28 -0.003673 0.49 32.77 70. D(H 11,C 10,C 7,C 5) 149.25 -0.005533 1.09 150.34 71. D(H 12,C 10,C 7,H 8) 157.31 0.011462 -1.67 155.64 72. D(H 14,C 13,C 1,H 2) -31.62 0.004368 -0.73 -32.35 73. D(H 14,C 13,C 1,H 0) 82.49 0.002825 -0.50 81.99 74. D(C 10,C 13,C 1,C 3) -28.79 -0.004622 0.01 -28.77 75. D(C 10,C 13,C 1,H 2) 89.91 -0.007926 0.40 90.32 76. D(H 14,C 13,C 1,C 3) -150.32 0.007671 -1.12 -151.44 77. D(C 10,C 13,C 1,H 0) -155.98 -0.009468 0.63 -155.35 78. D(H 15,C 13,C 10,H 11) 122.22 0.000944 -0.49 121.73 79. D(H 15,C 13,C 10,C 7) -116.14 -0.002106 -0.22 -116.36 80. D(H 14,C 13,C 10,H 12) -127.39 -0.002827 0.74 -126.65 81. D(H 14,C 13,C 10,H 11) -2.36 0.000254 -0.05 -2.41 82. D(H 14,C 13,C 10,C 7) 119.28 -0.002796 0.23 119.50 83. D(C 1,C 13,C 10,H 12) 111.08 -0.000692 0.55 111.62 84. D(C 1,C 13,C 10,H 11) -123.89 0.002388 -0.24 -124.13 85. D(C 1,C 13,C 10,C 7) -2.25 -0.000662 0.04 -2.22 86. D(H 15,C 13,C 1,C 3) 85.10 -0.009544 1.25 86.35 87. D(H 15,C 13,C 1,H 2) -156.20 -0.012848 1.64 -154.56 88. D(H 15,C 13,C 10,H 12) -2.81 -0.002136 0.29 -2.52 89. D(H 15,C 13,C 1,H 0) -42.09 -0.014390 1.86 -40.23 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.157521 -0.835865 -0.205887 C -0.000107 0.168204 -0.607067 H 0.007297 0.052112 -1.700334 C -1.086127 1.181737 -0.394260 H -2.099697 0.877948 -0.302480 C -0.749875 2.495124 -0.346624 H -1.536455 3.243911 -0.326537 C 0.656232 2.943276 -0.271010 H 0.953718 3.171468 -1.290560 H 0.700143 3.810593 0.373835 C 1.598785 1.933536 0.247212 H 2.556396 2.134516 -0.215432 H 1.544289 2.079995 1.319200 C 1.300937 0.550614 0.066607 H 2.094318 0.102703 -0.517792 H 1.178465 0.161629 1.067819 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.297672 -1.579555 -0.389070 1 C 6.0000 0 12.011 -0.000202 0.317859 -1.147190 2 H 1.0000 0 1.008 0.013790 0.098477 -3.213165 3 C 6.0000 0 12.011 -2.052482 2.233160 -0.745043 4 H 1.0000 0 1.008 -3.967851 1.659082 -0.571605 5 C 6.0000 0 12.011 -1.417059 4.715100 -0.655024 6 H 1.0000 0 1.008 -2.903479 6.130103 -0.617066 7 C 6.0000 0 12.011 1.240099 5.561986 -0.512135 8 H 1.0000 0 1.008 1.802266 5.993206 -2.438805 9 H 1.0000 0 1.008 1.323079 7.200977 0.706446 10 C 6.0000 0 12.011 3.021266 3.653853 0.467163 11 H 1.0000 0 1.008 4.830888 4.033650 -0.407107 12 H 1.0000 0 1.008 2.918283 3.930620 2.492927 13 C 6.0000 0 12.011 2.458415 1.040509 0.125869 14 H 1.0000 0 1.008 3.957688 0.194080 -0.978486 15 H 1.0000 0 1.008 2.226976 0.305435 2.017885 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092647194723 0.00000000 0.00000000 H 2 1 0 1.099438083562 105.60717482 0.00000000 C 2 1 3 1.500658758518 117.66569226 113.64528367 H 4 2 1 1.062089811011 120.64429487 331.35400780 C 4 2 1 1.356583112427 118.65182932 152.57244160 H 6 4 2 1.086183221848 119.24699645 171.89538159 C 6 4 2 1.477733511703 122.09081450 349.60680405 H 8 6 4 1.086301200353 106.03712834 96.45431987 H 8 6 4 1.081661846589 108.19826846 217.16321114 C 8 6 4 1.475308915217 114.72891750 338.13915984 H 11 8 6 1.082335599612 106.73961810 150.33886004 H 11 8 6 1.083318176136 102.88059161 273.20384914 C 11 8 6 1.426115307327 119.06356419 27.76637422 H 14 11 8 1.082404850095 108.45549060 119.48405754 H 14 11 8 1.081079996605 104.79065668 243.64415855 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064803959024 0.00000000 0.00000000 H 2 1 0 2.077636879136 105.60717482 0.00000000 C 2 1 3 2.835834074069 117.66569226 113.64528367 H 4 2 1 2.007058872439 120.64429487 331.35400780 C 4 2 1 2.563570560389 118.65182932 152.57244160 H 6 4 2 2.052588820552 119.24699645 171.89538159 C 6 4 2 2.792511636036 122.09081450 349.60680405 H 8 6 4 2.052811767617 106.03712834 96.45431987 H 8 6 4 2.044044659565 108.19826846 217.16321114 C 8 6 4 2.787929812693 114.72891750 338.13915984 H 11 8 6 2.045317868260 106.73961810 150.33886004 H 11 8 6 2.047174668796 102.88059161 273.20384914 C 11 8 6 2.694967366241 119.06356419 27.76637422 H 14 11 8 2.045448732708 108.45549060 119.48405754 H 14 11 8 2.042945122444 104.79065668 243.64415855 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.150e-05 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.066 sec Total time needed ... 0.094 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) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16432 ( 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 ... 16432 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 1027 Average number of shells per batch ... 76.66 (72.32%) Average number of basis functions per batch ... 183.57 (74.62%) Average number of large shells per batch ... 62.23 (81.18%) Average number of large basis fcns per batch ... 148.29 (80.78%) Maximum spatial batch extension ... 14.83, 16.51, 19.49 au Average spatial batch extension ... 0.49, 0.50, 0.49 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6151 ( 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 ... 6151 Total number of batches ... 107 Average number of points per batch ... 57 Average number of grid points per atom ... 384 Average number of shells per batch ... 80.07 (75.53%) Average number of basis functions per batch ... 193.67 (78.73%) Average number of large shells per batch ... 66.40 (82.93%) Average number of large basis fcns per batch ... 159.87 (82.55%) Maximum spatial batch extension ... 13.56, 14.14, 13.68 au Average spatial batch extension ... 0.68, 0.70, 0.68 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7900 ( 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 ... 7900 Total number of batches ... 131 Average number of points per batch ... 60 Average number of grid points per atom ... 494 Average number of shells per batch ... 78.67 (74.21%) Average number of basis functions per batch ... 189.67 (77.10%) Average number of large shells per batch ... 64.67 (82.20%) Average number of large basis fcns per batch ... 153.89 (81.14%) Maximum spatial batch extension ... 13.90, 14.91, 14.65 au Average spatial batch extension ... 0.65, 0.65, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14280 ( 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 ... 14280 Total number of batches ... 231 Average number of points per batch ... 61 Average number of grid points per atom ... 892 Average number of shells per batch ... 78.30 (73.87%) Average number of basis functions per batch ... 188.17 (76.49%) Average number of large shells per batch ... 64.00 (81.74%) Average number of large basis fcns per batch ... 153.87 (81.77%) Maximum spatial batch extension ... 14.90, 16.40, 18.44 au Average spatial batch extension ... 0.50, 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) Time for X-Grid setup = 0.279 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 460 GEPOL Volume ... 796.7447 GEPOL Surface-area ... 467.1515 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 -234.1343078400 0.000000000000 0.00447176 0.00010441 0.0135835 0.018440516 1 -234.1355517733 -0.001243933318 0.00544380 0.00009267 0.0122278 0.016471215 2 -234.1372399941 -0.001688220815 0.00678064 0.00012794 0.0097405 0.013356587 3 -234.1393527400 -0.002112745874 0.01059278 0.00020764 0.0058606 0.008075986 *** 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 -234.14057331 -0.0012205719 0.000286 0.000286 0.000400 0.000011 *** Restarting incremental Fock matrix formation *** 5 -234.14057546 -0.0000021442 0.000064 0.000280 0.001018 0.000028 6 -234.14057542 0.0000000360 0.000127 0.000202 0.000192 0.000005 7 -234.14057556 -0.0000001377 0.000040 0.000023 0.000179 0.000005 8 -234.14057556 -0.0000000028 0.000022 0.000006 0.000110 0.000003 9 -234.14057556 -0.0000000004 0.000004 0.000004 0.000069 0.000002 10 -234.14057556 -0.0000000016 0.000007 0.000002 0.000026 0.000001 **** Energy 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64503 ( 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 ... 64503 Total number of batches ... 1016 Average number of points per batch ... 63 Average number of grid points per atom ... 4031 Average number of shells per batch ... 72.05 (67.97%) Average number of basis functions per batch ... 172.48 (70.12%) Average number of large shells per batch ... 58.32 (80.95%) Average number of large basis fcns per batch ... 138.40 (80.24%) Maximum spatial batch extension ... 13.23, 15.40, 16.05 au Average spatial batch extension ... 0.30, 0.33, 0.32 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000004537 Integrated number of electrons ... 46.000081744 Previous integrated no of electrons ... 46.000822686 Old exchange energy = -4.039934771 Eh New exchange energy = -4.039962229 Eh Exchange energy change after final integration = -0.000027457 Eh Total energy after final integration = -234.140598480 Eh Final COS-X integration done in = 1.972 sec Total Energy : -234.14059848 Eh -6371.28959 eV Last Energy change ... 2.9406e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.140598479694 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.016884387 -0.000620070 0.004091036 2 C : 0.015719017 0.000735100 0.000682352 3 H : -0.012268477 0.001144624 -0.000836803 4 C : -0.027477850 -0.023724587 -0.006094678 5 H : 0.016625901 0.004887911 0.004530166 6 C : 0.017088431 0.030543239 -0.008516294 7 H : -0.000036892 -0.000434263 -0.002509915 8 C : 0.021985017 -0.006835669 0.022029255 9 H : -0.002696926 -0.013425663 0.005037122 10 H : -0.002579748 -0.011710283 0.005305339 11 C : -0.013306757 -0.042368760 -0.016709979 12 H : -0.010642020 -0.007819561 -0.012021065 13 H : -0.019006236 -0.008133899 -0.006076837 14 C : 0.016508538 0.046512942 0.020325400 15 H : -0.005939034 0.013744215 -0.007716732 16 H : -0.010864108 0.016643216 -0.000936270 Difference to translation invariance: : -0.0000067561 -0.0008615078 0.0005820987 Norm of the cartesian gradient ... 0.1079173829 RMS gradient ... 0.0155765325 MAX gradient ... 0.0465129417 ------- TIMINGS ------- Total SCF gradient time ... 4.418 sec One electron gradient .... 0.047 sec ( 1.1%) Prescreening matrices .... 0.088 sec ( 2.0%) RI-J Coulomb gradient .... 0.396 sec ( 9.0%) COSX gradient .... 1.982 sec ( 44.9%) XC gradient .... 1.323 sec ( 30.0%) CPCM gradient .... 0.241 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.234 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.140598480 Eh Current gradient norm .... 0.107917383 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 .... 0.945015444 Lowest eigenvalues of augmented Hessian: -0.031618502 0.017367750 0.020082601 0.022869294 0.023378433 Length of the computed step .... 0.346053291 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.031619 iter: 1 x= -0.051360 g= 1.507149 f(x)= 0.029753 iter: 2 x= -0.058382 g= 0.929552 f(x)= 0.006528 iter: 3 x= -0.058913 g= 0.811590 f(x)= 0.000430 iter: 4 x= -0.058915 g= 0.803736 f(x)= 0.000002 iter: 5 x= -0.058915 g= 0.803698 f(x)= 0.000000 iter: 6 x= -0.058915 g= 0.803698 f(x)= -0.000000 The output lambda is .... -0.058915 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0317999364 Transforming coordinates: Iter 0: RMS(Cart)= 0.0643201493 RMS(Int)= 0.0318109382 Iter 1: RMS(Cart)= 0.0016063678 RMS(Int)= 0.0011259836 Iter 2: RMS(Cart)= 0.0001001014 RMS(Int)= 0.0000614499 Iter 3: RMS(Cart)= 0.0000082408 RMS(Int)= 0.0000061573 Iter 4: RMS(Cart)= 0.0000006251 RMS(Int)= 0.0000004081 Iter 5: RMS(Cart)= 0.0000000556 RMS(Int)= 0.0000000410 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0527583253 0.0000050000 NO RMS gradient 0.0119803176 0.0001000000 NO MAX gradient 0.0821017255 0.0003000000 NO RMS step 0.0317999364 0.0020000000 NO MAX step 0.1232568995 0.0040000000 NO ........................................................ Max(Bonds) 0.0652 Max(Angles) 3.29 Max(Dihed) 4.13 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,H 0) 1.0926 -0.000420 0.0003 1.0929 2. B(H 2,C 1) 1.0994 0.000657 -0.0013 1.0982 3. B(C 3,C 1) 1.5007 0.002429 -0.0071 1.4936 4. B(H 4,C 3) 1.0621 -0.016881 0.0188 1.0809 5. B(C 5,C 3) 1.3566 0.020742 -0.0245 1.3321 6. B(H 6,C 5) 1.0862 -0.000280 0.0007 1.0869 7. B(C 7,C 5) 1.4777 -0.011410 0.0119 1.4896 8. B(H 8,C 7) 1.0863 -0.008250 0.0097 1.0960 9. B(H 9,C 7) 1.0817 -0.006306 0.0077 1.0894 10. B(C 10,C 7) 1.4753 -0.038220 0.0432 1.5185 11. B(H 11,C 10) 1.0823 -0.005682 0.0062 1.0885 12. B(H 12,C 10) 1.0833 -0.006214 0.0068 1.0902 13. B(C 13,C 10) 1.4261 -0.082102 0.0652 1.4913 14. B(C 13,C 1) 1.5142 -0.016592 0.0208 1.5350 15. B(H 14,C 13) 1.0824 -0.005848 0.0065 1.0889 16. B(H 15,C 13) 1.0811 -0.005713 0.0068 1.0878 17. A(H 0,C 1,H 2) 105.61 0.000494 -0.31 105.30 18. A(H 0,C 1,C 3) 117.67 0.011283 -2.95 114.71 19. A(H 2,C 1,C 13) 117.60 0.010285 -3.19 114.41 20. A(H 0,C 1,C 13) 101.10 -0.009919 3.29 104.38 21. A(C 3,C 1,C 13) 112.84 -0.004804 0.87 113.71 22. A(H 2,C 1,C 3) 102.54 -0.005164 1.61 104.15 23. A(C 1,C 3,H 4) 120.64 0.006722 -0.80 119.84 24. A(C 1,C 3,C 5) 118.65 -0.012518 1.39 120.04 25. A(H 4,C 3,C 5) 120.69 0.005916 -0.59 120.10 26. A(C 3,C 5,H 6) 119.25 0.005529 -0.30 118.94 27. A(H 6,C 5,C 7) 118.62 0.006428 -0.57 118.05 28. A(C 3,C 5,C 7) 122.09 -0.012201 0.98 123.07 29. A(H 8,C 7,C 10) 107.37 -0.008326 1.59 108.96 30. A(C 5,C 7,C 10) 114.73 0.004408 -0.52 114.21 31. A(H 8,C 7,H 9) 112.33 0.007848 -2.42 109.91 32. A(H 9,C 7,C 10) 108.27 -0.000387 0.23 108.50 33. A(C 5,C 7,H 9) 108.20 -0.003110 0.26 108.46 34. A(C 5,C 7,H 8) 106.04 0.000062 0.72 106.76 35. A(H 12,C 10,C 13) 104.24 -0.006427 1.35 105.59 36. A(H 11,C 10,C 13) 108.10 -0.009299 1.15 109.25 37. A(C 7,C 10,C 13) 119.06 0.015600 -1.75 117.31 38. A(H 11,C 10,H 12) 116.26 0.012032 -3.29 112.97 39. A(C 7,C 10,H 12) 102.88 -0.004982 1.27 104.15 40. A(C 7,C 10,H 11) 106.74 -0.004627 0.75 107.49 41. A(H 14,C 13,H 15) 115.73 0.010687 -3.05 112.68 42. A(C 10,C 13,H 15) 104.79 -0.005009 1.30 106.09 43. A(C 1,C 13,H 15) 102.93 -0.003420 1.03 103.96 44. A(C 10,C 13,H 14) 108.46 -0.009743 1.23 109.68 45. A(C 1,C 13,H 14) 106.56 -0.001677 0.47 107.04 46. A(C 1,C 13,C 10) 118.73 0.011072 -1.43 117.30 47. D(C 5,C 3,C 1,H 2) -92.10 -0.009891 2.05 -90.05 48. D(C 5,C 3,C 1,C 13) 35.40 -0.003643 -0.25 35.15 49. D(H 4,C 3,C 1,H 0) -28.65 -0.006033 1.14 -27.51 50. D(H 4,C 3,C 1,H 2) 86.69 -0.003385 0.42 87.10 51. D(H 4,C 3,C 1,C 13) -145.82 0.002863 -1.88 -147.70 52. D(C 5,C 3,C 1,H 0) 152.57 -0.012539 2.77 155.34 53. D(H 6,C 5,C 3,C 1) 171.90 0.001658 0.43 172.33 54. D(C 7,C 5,C 3,H 4) 170.83 -0.011962 4.13 174.95 55. D(C 7,C 5,C 3,C 1) -10.39 -0.005442 2.49 -7.90 56. D(H 6,C 5,C 3,H 4) -6.89 -0.004861 2.07 -4.82 57. D(H 9,C 7,C 5,H 6) 34.89 0.002834 -1.17 33.72 58. D(H 9,C 7,C 5,C 3) -142.84 0.009908 -3.22 -146.05 59. D(C 10,C 7,C 5,C 3) -21.86 0.010037 -3.08 -24.94 60. D(H 8,C 7,C 5,H 6) -85.82 -0.004802 1.15 -84.67 61. D(H 8,C 7,C 5,C 3) 96.45 0.002272 -0.91 95.55 62. D(C 10,C 7,C 5,H 6) 155.86 0.002963 -1.02 154.84 63. D(C 13,C 10,C 7,H 9) 148.70 -0.000103 0.98 149.68 64. D(C 13,C 10,C 7,H 8) -89.80 0.004253 -0.86 -90.65 65. D(H 12,C 10,C 7,H 9) 34.14 0.003615 -0.80 33.34 66. D(H 12,C 10,C 7,C 5) -86.80 0.004980 -0.96 -87.76 67. D(H 11,C 10,C 7,H 9) -88.72 -0.005467 1.95 -86.77 68. D(C 13,C 10,C 7,C 5) 27.77 0.001261 0.82 28.59 69. D(H 11,C 10,C 7,H 8) 32.78 -0.001111 0.12 32.89 70. D(H 11,C 10,C 7,C 5) 150.34 -0.004103 1.80 152.14 71. D(H 12,C 10,C 7,H 8) 155.64 0.007971 -2.64 153.00 72. D(H 14,C 13,C 1,H 2) -32.35 0.002077 -0.79 -33.14 73. D(H 14,C 13,C 1,H 0) 81.97 0.000752 -0.32 81.66 74. D(C 10,C 13,C 1,C 3) -28.78 -0.001480 -0.23 -29.01 75. D(C 10,C 13,C 1,H 2) 90.31 -0.004593 0.27 90.58 76. D(H 14,C 13,C 1,C 3) -151.44 0.005190 -1.29 -152.73 77. D(C 10,C 13,C 1,H 0) -155.36 -0.005918 0.74 -154.62 78. D(H 15,C 13,C 10,H 11) 121.75 0.004257 -2.05 119.70 79. D(H 15,C 13,C 10,C 7) -116.36 0.001398 -1.28 -117.63 80. D(H 14,C 13,C 10,H 12) -126.68 -0.005789 2.63 -124.05 81. D(H 14,C 13,C 10,H 11) -2.41 -0.000195 0.14 -2.27 82. D(H 14,C 13,C 10,C 7) 119.48 -0.003054 0.91 120.39 83. D(C 1,C 13,C 10,H 12) 111.61 -0.003324 1.96 113.56 84. D(C 1,C 13,C 10,H 11) -124.12 0.002270 -0.53 -124.66 85. D(C 1,C 13,C 10,C 7) -2.23 -0.000589 0.24 -1.99 86. D(H 15,C 13,C 1,C 3) 86.35 -0.004523 1.45 87.80 87. D(H 15,C 13,C 1,H 2) -154.56 -0.007636 1.95 -152.61 88. D(H 15,C 13,C 10,H 12) -2.52 -0.001337 0.44 -2.08 89. D(H 15,C 13,C 1,H 0) -40.24 -0.008961 2.42 -37.82 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.261530 -0.835052 -0.237196 C -0.015880 0.163904 -0.606329 H 0.047750 0.063416 -1.698051 C -1.083963 1.186127 -0.393804 H -2.118936 0.879338 -0.339341 C -0.765722 2.477725 -0.328176 H -1.563415 3.215403 -0.299396 C 0.641096 2.964922 -0.287126 H 0.919097 3.213680 -1.317636 H 0.678674 3.859327 0.333656 C 1.633979 1.955280 0.261481 H 2.601043 2.169117 -0.190109 H 1.620655 2.124535 1.338332 C 1.313765 0.510023 0.078395 H 2.104105 0.029592 -0.496267 H 1.210081 0.094163 1.078259 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.494220 -1.578020 -0.448236 1 C 6.0000 0 12.011 -0.030009 0.309735 -1.145796 2 H 1.0000 0 1.008 0.090234 0.119838 -3.208852 3 C 6.0000 0 12.011 -2.048393 2.241455 -0.744182 4 H 1.0000 0 1.008 -4.004208 1.661708 -0.641262 5 C 6.0000 0 12.011 -1.447006 4.682222 -0.620164 6 H 1.0000 0 1.008 -2.954426 6.076231 -0.565776 7 C 6.0000 0 12.011 1.211496 5.602891 -0.542589 8 H 1.0000 0 1.008 1.736842 6.072975 -2.489971 9 H 1.0000 0 1.008 1.282509 7.293072 0.630518 10 C 6.0000 0 12.011 3.087773 3.694943 0.494128 11 H 1.0000 0 1.008 4.915259 4.099037 -0.359254 12 H 1.0000 0 1.008 3.062594 4.014790 2.529080 13 C 6.0000 0 12.011 2.482655 0.963804 0.148146 14 H 1.0000 0 1.008 3.976182 0.055921 -0.937810 15 H 1.0000 0 1.008 2.286722 0.177941 2.037613 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092939515079 0.00000000 0.00000000 H 2 1 0 1.098181990457 105.37545602 0.00000000 C 2 1 3 1.493621676500 114.63006588 113.96514653 H 4 2 1 1.080858156197 119.84472977 332.45195514 C 4 2 1 1.331844966168 119.99019832 155.27520758 H 6 4 2 1.086880685054 118.95589308 172.35491710 C 6 4 2 1.489356842893 122.97662262 352.13214232 H 8 6 4 1.095954648666 106.73441880 95.54842357 H 8 6 4 1.089377154822 108.47331037 213.94427600 C 8 6 4 1.518605955192 114.20807807 335.08574253 H 11 8 6 1.088518745635 107.48042034 152.10235686 H 11 8 6 1.090152409651 104.21933268 272.22037439 C 11 8 6 1.491584876387 117.35449215 28.55434081 H 14 11 8 1.088893296489 109.66170517 120.35122262 H 14 11 8 1.087849525601 106.14370963 242.33529273 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.065356364440 0.00000000 0.00000000 H 2 1 0 2.075263207168 105.37545602 0.00000000 C 2 1 3 2.822535916274 114.63006588 113.96514653 H 4 2 1 2.042525904827 119.84472977 332.45195514 C 4 2 1 2.516822238898 119.99019832 155.27520758 H 6 4 2 2.053906835000 118.95589308 172.35491710 C 6 4 2 2.814476548749 122.97662262 352.13214232 H 8 6 4 2.071054141176 106.73441880 95.54842357 H 8 6 4 2.058624479165 108.47331037 213.94427600 C 8 6 4 2.869749360654 114.20807807 335.08574253 H 11 8 6 2.057002320890 107.48042034 152.10235686 H 11 8 6 2.060089498475 104.21933268 272.22037439 C 11 8 6 2.818686921870 117.35449215 28.55434081 H 14 11 8 2.057710119427 109.66170517 120.35122262 H 14 11 8 2.055737678302 106.14370963 242.33529273 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.841e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.015 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17876 ( 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 ... 1028 Average number of shells per batch ... 76.88 (72.53%) Average number of basis functions per batch ... 184.88 (75.16%) Average number of large shells per batch ... 62.74 (81.60%) Average number of large basis fcns per batch ... 150.09 (81.18%) Maximum spatial batch extension ... 15.21, 15.17, 20.92 au Average spatial batch extension ... 0.49, 0.49, 0.48 au Time for grid setup = 0.057 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6165 ( 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 ... 6165 Total number of batches ... 108 Average number of points per batch ... 57 Average number of grid points per atom ... 385 Average number of shells per batch ... 78.87 (74.40%) Average number of basis functions per batch ... 191.40 (77.80%) Average number of large shells per batch ... 65.40 (82.92%) Average number of large basis fcns per batch ... 157.00 (82.03%) Maximum spatial batch extension ... 14.38, 13.91, 13.69 au Average spatial batch extension ... 0.65, 0.62, 0.60 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7918 ( 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 ... 7918 Total number of batches ... 132 Average number of points per batch ... 59 Average number of grid points per atom ... 495 Average number of shells per batch ... 77.89 (73.48%) Average number of basis functions per batch ... 187.56 (76.24%) Average number of large shells per batch ... 64.44 (82.74%) Average number of large basis fcns per batch ... 154.11 (82.17%) Maximum spatial batch extension ... 13.95, 14.91, 14.67 au Average spatial batch extension ... 0.68, 0.65, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14293 ( 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 ... 14293 Total number of batches ... 232 Average number of points per batch ... 61 Average number of grid points per atom ... 893 Average number of shells per batch ... 77.47 (73.08%) Average number of basis functions per batch ... 186.40 (75.77%) Average number of large shells per batch ... 63.33 (81.76%) Average number of large basis fcns per batch ... 151.93 (81.51%) Maximum spatial batch extension ... 15.01, 14.48, 19.65 au Average spatial batch extension ... 0.50, 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) Time for X-Grid setup = 0.236 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 463 GEPOL Volume ... 805.3166 GEPOL Surface-area ... 472.0127 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 -234.1567732738 0.000000000000 0.00188900 0.00004923 0.0069886 0.012065015 1 -234.1574490649 -0.000675791076 0.00253380 0.00005616 0.0063254 0.010798042 2 -234.1584048490 -0.000955784044 0.00345464 0.00008699 0.0050099 0.008778809 3 -234.1595889214 -0.001184072454 0.00496435 0.00013068 0.0030097 0.005293754 *** 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 -234.16026601 -0.0006770845 0.000230 0.000230 0.000105 0.000002 *** Restarting incremental Fock matrix formation *** 5 -234.16026709 -0.0000010846 0.000020 0.000087 0.000190 0.000006 6 -234.16026708 0.0000000065 0.000045 0.000077 0.000039 0.000001 7 -234.16026711 -0.0000000233 0.000010 0.000024 0.000019 0.000001 8 -234.16026711 0.0000000002 0.000006 0.000010 0.000012 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64593 ( 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 ... 64593 Total number of batches ... 1017 Average number of points per batch ... 63 Average number of grid points per atom ... 4037 Average number of shells per batch ... 71.28 (67.24%) Average number of basis functions per batch ... 170.74 (69.41%) Average number of large shells per batch ... 57.36 (80.47%) Average number of large basis fcns per batch ... 136.12 (79.72%) Maximum spatial batch extension ... 22.57, 20.94, 27.76 au Average spatial batch extension ... 0.34, 0.35, 0.34 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000344515 Integrated number of electrons ... 45.999983240 Previous integrated no of electrons ... 45.998757184 Old exchange energy = -4.032089510 Eh New exchange energy = -4.032112653 Eh Exchange energy change after final integration = -0.000023143 Eh Total energy after final integration = -234.160634765 Eh Final COS-X integration done in = 1.948 sec Total Energy : -234.16063476 Eh -6371.83481 eV Last Energy change ... 7.3132e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 18 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.160634764741 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.008997807 -0.001478978 0.002419901 2 C : 0.003847800 0.000313653 -0.001675818 3 H : -0.008181363 0.001189605 -0.000612330 4 C : -0.008543109 -0.001126709 -0.003590146 5 H : 0.003471519 0.001805957 0.003637562 6 C : 0.005014747 0.003388300 -0.006353071 7 H : -0.000705488 -0.000928217 -0.002541146 8 C : 0.009334263 0.004111278 0.010895392 9 H : -0.001785707 -0.006607192 -0.000873154 10 H : -0.002028458 -0.005117720 0.005149008 11 C : 0.004173969 -0.016528196 -0.003898667 12 H : -0.004324775 -0.003539861 -0.008220092 13 H : -0.012135167 -0.003948802 -0.000356740 14 C : 0.013533285 0.012932031 0.012241197 15 H : -0.002471017 0.006223847 -0.006667405 16 H : -0.008405969 0.008467212 0.001270464 Difference to translation invariance: : -0.0002076632 -0.0008437919 0.0008249556 Norm of the cartesian gradient ... 0.0447681655 RMS gradient ... 0.0064617281 MAX gradient ... 0.0165281961 ------- TIMINGS ------- Total SCF gradient time ... 4.332 sec One electron gradient .... 0.048 sec ( 1.1%) Prescreening matrices .... 0.088 sec ( 2.0%) RI-J Coulomb gradient .... 0.385 sec ( 8.9%) COSX gradient .... 1.945 sec ( 44.9%) XC gradient .... 1.336 sec ( 30.8%) CPCM gradient .... 0.241 sec ( 5.6%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.234 sec ( 5.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.160634765 Eh Current gradient norm .... 0.044768165 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 .... 0.955168562 Lowest eigenvalues of augmented Hessian: -0.010476933 0.017352503 0.020129204 0.022952857 0.023377747 Length of the computed step .... 0.309958406 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.010477 iter: 1 x= -0.012694 g= 2.739892 f(x)= 0.006074 iter: 2 x= -0.012860 g= 2.394740 f(x)= 0.000397 iter: 3 x= -0.012861 g= 2.371900 f(x)= 0.000002 iter: 4 x= -0.012861 g= 2.371790 f(x)= 0.000000 iter: 5 x= -0.012861 g= 2.371790 f(x)= 0.000000 The output lambda is .... -0.012861 (5 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0317999364 Transforming coordinates: Iter 0: RMS(Cart)= 0.0532019360 RMS(Int)= 0.0317415012 Iter 1: RMS(Cart)= 0.0014420367 RMS(Int)= 0.0009882572 Iter 2: RMS(Cart)= 0.0000850615 RMS(Int)= 0.0000506703 Iter 3: RMS(Cart)= 0.0000061221 RMS(Int)= 0.0000044937 Iter 4: RMS(Cart)= 0.0000004098 RMS(Int)= 0.0000002540 Iter 5: RMS(Cart)= 0.0000000312 RMS(Int)= 0.0000000229 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0200362850 0.0000050000 NO RMS gradient 0.0045801986 0.0001000000 NO MAX gradient 0.0298759751 0.0003000000 NO RMS step 0.0317999364 0.0020000000 NO MAX step 0.0869634941 0.0040000000 NO ........................................................ Max(Bonds) 0.0412 Max(Angles) 3.59 Max(Dihed) 4.98 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0929 0.000082 -0.0004 1.0926 2. B(H 2,C 1) 1.0982 0.000071 -0.0004 1.0978 3. B(C 3,C 1) 1.4936 0.001952 -0.0054 1.4882 4. B(H 4,C 3) 1.0809 -0.003674 0.0072 1.0880 5. B(C 5,C 3) 1.3318 0.000865 -0.0063 1.3255 6. B(H 6,C 5) 1.0869 -0.000153 0.0005 1.0874 7. B(C 7,C 5) 1.4894 -0.001769 0.0029 1.4923 8. B(H 8,C 7) 1.0960 -0.001079 0.0019 1.0979 9. B(H 9,C 7) 1.0894 -0.001318 0.0027 1.0921 10. B(C 10,C 7) 1.5186 -0.010473 0.0215 1.5401 11. B(H 11,C 10) 1.0885 -0.001065 0.0018 1.0903 12. B(H 12,C 10) 1.0902 -0.000886 0.0014 1.0915 13. B(C 13,C 10) 1.4916 -0.029876 0.0412 1.5327 14. B(C 13,C 1) 1.5351 -0.002057 0.0051 1.5402 15. B(H 14,C 13) 1.0889 -0.000978 0.0016 1.0905 16. B(H 15,C 13) 1.0878 -0.001375 0.0027 1.0906 17. A(H 0,C 1,H 2) 105.38 0.000286 -0.22 105.16 18. A(H 0,C 1,C 3) 114.63 0.006519 -2.70 111.93 19. A(H 2,C 1,C 13) 114.45 0.006953 -3.31 111.14 20. A(H 0,C 1,C 13) 104.48 -0.006760 3.19 107.68 21. A(C 3,C 1,C 13) 113.68 -0.001146 0.47 114.15 22. A(H 2,C 1,C 3) 104.21 -0.004941 2.00 106.21 23. A(C 1,C 3,H 4) 119.84 0.003629 -0.86 118.98 24. A(C 1,C 3,C 5) 119.99 -0.005152 1.12 121.11 25. A(H 4,C 3,C 5) 120.10 0.001640 -0.29 119.81 26. A(C 3,C 5,H 6) 118.96 -0.000325 0.43 119.38 27. A(H 6,C 5,C 7) 118.07 0.002308 -0.32 117.74 28. A(C 3,C 5,C 7) 122.98 -0.001994 -0.04 122.94 29. A(H 8,C 7,C 10) 108.95 -0.003117 1.15 110.10 30. A(C 5,C 7,C 10) 114.21 0.001604 -0.43 113.77 31. A(H 8,C 7,H 9) 109.92 0.004519 -2.53 107.39 32. A(H 9,C 7,C 10) 108.51 -0.000100 0.13 108.64 33. A(C 5,C 7,H 9) 108.47 -0.001504 0.39 108.86 34. A(C 5,C 7,H 8) 106.73 -0.001160 1.16 107.89 35. A(H 12,C 10,C 13) 105.61 -0.002935 1.46 107.07 36. A(H 11,C 10,C 13) 109.28 -0.002852 0.71 109.98 37. A(C 7,C 10,C 13) 117.35 0.003890 -0.84 116.51 38. A(H 11,C 10,H 12) 112.96 0.006650 -3.59 109.37 39. A(C 7,C 10,H 12) 104.22 -0.002261 1.32 105.54 40. A(C 7,C 10,H 11) 107.48 -0.001791 0.58 108.06 41. A(H 14,C 13,H 15) 112.68 0.006318 -3.44 109.24 42. A(C 10,C 13,H 15) 106.14 -0.001943 1.34 107.48 43. A(C 1,C 13,H 15) 103.96 -0.002882 1.50 105.45 44. A(C 10,C 13,H 14) 109.66 -0.003701 0.74 110.40 45. A(C 1,C 13,H 14) 107.09 -0.000976 0.48 107.56 46. A(C 1,C 13,C 10) 117.33 0.003866 -0.98 116.35 47. D(C 5,C 3,C 1,H 2) -90.08 -0.005201 1.46 -88.62 48. D(C 5,C 3,C 1,C 13) 35.18 -0.000719 -0.97 34.21 49. D(H 4,C 3,C 1,H 0) -27.55 -0.002887 0.56 -26.99 50. D(H 4,C 3,C 1,H 2) 87.10 -0.002421 0.33 87.42 51. D(H 4,C 3,C 1,C 13) -147.65 0.002062 -2.10 -149.74 52. D(C 5,C 3,C 1,H 0) 155.28 -0.005667 1.69 156.97 53. D(H 6,C 5,C 3,C 1) 172.35 -0.000249 1.68 174.03 54. D(C 7,C 5,C 3,H 4) 174.96 -0.006637 4.98 179.95 55. D(C 7,C 5,C 3,C 1) -7.87 -0.003793 3.85 -4.02 56. D(H 6,C 5,C 3,H 4) -4.81 -0.003093 2.81 -2.00 57. D(H 9,C 7,C 5,H 6) 33.72 0.001722 -2.23 31.49 58. D(H 9,C 7,C 5,C 3) -146.06 0.005242 -4.41 -150.47 59. D(C 10,C 7,C 5,C 3) -24.91 0.005082 -4.24 -29.16 60. D(H 8,C 7,C 5,H 6) -84.67 -0.002180 -0.10 -84.77 61. D(H 8,C 7,C 5,C 3) 95.55 0.001340 -2.27 93.28 62. D(C 10,C 7,C 5,H 6) 154.86 0.001562 -2.07 152.80 63. D(C 13,C 10,C 7,H 9) 149.68 -0.001428 1.88 151.56 64. D(C 13,C 10,C 7,H 8) -90.67 0.002154 -0.40 -91.07 65. D(H 12,C 10,C 7,H 9) 33.34 0.001728 -0.46 32.88 66. D(H 12,C 10,C 7,C 5) -87.78 0.002664 -0.77 -88.54 67. D(H 11,C 10,C 7,H 9) -86.78 -0.003922 2.72 -84.06 68. D(C 13,C 10,C 7,C 5) 28.55 -0.000491 1.58 30.13 69. D(H 11,C 10,C 7,H 8) 32.88 -0.000339 0.43 33.31 70. D(H 11,C 10,C 7,C 5) 152.10 -0.002985 2.41 154.51 71. D(H 12,C 10,C 7,H 8) 153.00 0.005310 -2.75 150.25 72. D(H 14,C 13,C 1,H 2) -33.14 0.000884 -0.78 -33.91 73. D(H 14,C 13,C 1,H 0) 81.59 0.000474 -0.47 81.12 74. D(C 10,C 13,C 1,C 3) -29.01 0.000095 -0.64 -29.65 75. D(C 10,C 13,C 1,H 2) 90.58 -0.002094 -0.08 90.50 76. D(H 14,C 13,C 1,C 3) -152.73 0.003073 -1.33 -154.06 77. D(C 10,C 13,C 1,H 0) -154.69 -0.002504 0.22 -154.47 78. D(H 15,C 13,C 10,H 11) 119.70 0.004072 -2.59 117.12 79. D(H 15,C 13,C 10,C 7) -117.66 0.002167 -1.84 -119.50 80. D(H 14,C 13,C 10,H 12) -124.07 -0.004920 3.30 -120.78 81. D(H 14,C 13,C 10,H 11) -2.28 -0.000268 0.28 -2.00 82. D(H 14,C 13,C 10,C 7) 120.35 -0.002173 1.03 121.38 83. D(C 1,C 13,C 10,H 12) 113.52 -0.003399 2.75 116.27 84. D(C 1,C 13,C 10,H 11) -124.68 0.001253 -0.26 -124.95 85. D(C 1,C 13,C 10,C 7) -2.05 -0.000652 0.49 -1.56 86. D(H 15,C 13,C 1,C 3) 87.80 -0.002275 1.62 89.41 87. D(H 15,C 13,C 1,H 2) -152.61 -0.004464 2.17 -150.44 88. D(H 15,C 13,C 10,H 12) -2.09 -0.000581 0.43 -1.66 89. D(H 15,C 13,C 1,H 0) -37.89 -0.004874 2.48 -35.41 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.343106 -0.829023 -0.270650 C -0.023589 0.160610 -0.605740 H 0.106071 0.070842 -1.692180 C -1.082059 1.185755 -0.395559 H -2.124258 0.873482 -0.386434 C -0.778638 2.472214 -0.297961 H -1.578628 3.206646 -0.242353 C 0.626343 2.974116 -0.303234 H 0.888599 3.230536 -1.338026 H 0.675712 3.893818 0.283620 C 1.644815 1.969791 0.267473 H 2.618291 2.189690 -0.171488 H 1.679265 2.164534 1.340915 C 1.312242 0.484006 0.089963 H 2.104053 -0.018850 -0.466266 H 1.235687 0.043333 1.084609 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.648377 -1.566626 -0.511455 1 C 6.0000 0 12.011 -0.044576 0.303509 -1.144682 2 H 1.0000 0 1.008 0.200446 0.133872 -3.197756 3 C 6.0000 0 12.011 -2.044795 2.240752 -0.747497 4 H 1.0000 0 1.008 -4.014267 1.650641 -0.730254 5 C 6.0000 0 12.011 -1.471413 4.671808 -0.563065 6 H 1.0000 0 1.008 -2.983174 6.059683 -0.457980 7 C 6.0000 0 12.011 1.183617 5.620264 -0.573029 8 H 1.0000 0 1.008 1.679209 6.104829 -2.528502 9 H 1.0000 0 1.008 1.276910 7.358249 0.535963 10 C 6.0000 0 12.011 3.108250 3.722365 0.505451 11 H 1.0000 0 1.008 4.947853 4.137914 -0.324065 12 H 1.0000 0 1.008 3.173350 4.090377 2.533963 13 C 6.0000 0 12.011 2.479779 0.914639 0.170005 14 H 1.0000 0 1.008 3.976084 -0.035622 -0.881116 15 H 1.0000 0 1.008 2.335110 0.081888 2.049613 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092588612773 0.00000000 0.00000000 H 2 1 0 1.097826213159 105.30678584 0.00000000 C 2 1 3 1.488441269222 111.87397641 115.00870439 H 4 2 1 1.088015476852 118.99215083 333.00036210 C 4 2 1 1.325355137208 121.07238937 156.92606759 H 6 4 2 1.087412448211 119.40072783 174.04908091 C 6 4 2 1.491946799408 122.81068539 356.03113673 H 8 6 4 1.097872745750 107.86980552 93.27603701 H 8 6 4 1.092101367519 108.90337025 209.53751503 C 8 6 4 1.540019452091 113.70888518 330.86986306 H 11 8 6 1.090274522751 108.04439184 154.46788817 H 11 8 6 1.091508495292 105.60288022 271.42186454 C 11 8 6 1.532863266305 116.46954041 30.08518230 H 14 11 8 1.090513339739 110.39497456 121.35225957 H 14 11 8 1.090584301710 107.53415873 240.46390701 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064693255183 0.00000000 0.00000000 H 2 1 0 2.074590885510 105.30678584 0.00000000 C 2 1 3 2.812746365256 111.87397641 115.00870439 H 4 2 1 2.056051280717 118.99215083 333.00036210 C 4 2 1 2.504558239509 121.07238937 156.92606759 H 6 4 2 2.054911721735 119.40072783 174.04908091 C 6 4 2 2.819370857262 122.81068539 356.03113673 H 8 6 4 2.074678819364 107.86980552 93.27603701 H 8 6 4 2.063772495092 108.90337025 209.53751503 C 8 6 4 2.910215005364 113.70888518 330.86986306 H 11 8 6 2.060320258791 108.04439184 154.46788817 H 11 8 6 2.062652128950 105.60288022 271.42186454 C 11 8 6 2.896691774064 116.46954041 30.08518230 H 14 11 8 2.060771557495 110.39497456 121.35225957 H 14 11 8 2.060905656185 107.53415873 240.46390701 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.232e-05 Time for diagonalization ... 0.011 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.016 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) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16463 ( 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 ... 16463 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 1029 Average number of shells per batch ... 76.44 (72.11%) Average number of basis functions per batch ... 183.91 (74.76%) Average number of large shells per batch ... 62.24 (81.42%) Average number of large basis fcns per batch ... 149.00 (81.02%) Maximum spatial batch extension ... 19.49, 20.07, 20.80 au Average spatial batch extension ... 0.54, 0.51, 0.55 au Time for grid setup = 0.064 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6181 ( 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 ... 6181 Total number of batches ... 108 Average number of points per batch ... 57 Average number of grid points per atom ... 386 Average number of shells per batch ... 79.00 (74.53%) Average number of basis functions per batch ... 191.67 (77.91%) Average number of large shells per batch ... 65.00 (82.28%) Average number of large basis fcns per batch ... 156.60 (81.70%) Maximum spatial batch extension ... 12.83, 13.82, 13.71 au Average spatial batch extension ... 0.61, 0.63, 0.61 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7933 ( 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 ... 7933 Total number of batches ... 132 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 78.06 (73.64%) Average number of basis functions per batch ... 188.61 (76.67%) Average number of large shells per batch ... 64.00 (81.99%) Average number of large basis fcns per batch ... 153.22 (81.24%) Maximum spatial batch extension ... 16.79, 14.91, 15.02 au Average spatial batch extension ... 0.68, 0.66, 0.64 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14303 ( 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 ... 14303 Total number of batches ... 232 Average number of points per batch ... 61 Average number of grid points per atom ... 894 Average number of shells per batch ... 77.07 (72.70%) Average number of basis functions per batch ... 185.33 (75.34%) Average number of large shells per batch ... 63.33 (82.18%) Average number of large basis fcns per batch ... 150.93 (81.44%) Maximum spatial batch extension ... 15.13, 14.00, 19.71 au Average spatial batch extension ... 0.51, 0.47, 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) Time for X-Grid setup = 0.236 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 463 GEPOL Volume ... 808.5481 GEPOL Surface-area ... 473.6344 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 -234.1642299971 0.000000000000 0.00110632 0.00002712 0.0035946 0.009106761 1 -234.1646558593 -0.000425862261 0.00131310 0.00004337 0.0032329 0.008193582 2 -234.1653072518 -0.000651392480 0.00186836 0.00006980 0.0025864 0.006622180 3 -234.1660844713 -0.000777219501 0.00263654 0.00010486 0.0015559 0.003981723 *** 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 -234.16652509 -0.0004406188 0.000124 0.000124 0.000060 0.000001 *** Restarting incremental Fock matrix formation *** 5 -234.16652556 -0.0000004658 0.000016 0.000068 0.000048 0.000001 6 -234.16652555 0.0000000033 0.000033 0.000052 0.000015 0.000000 7 -234.16652556 -0.0000000080 0.000004 0.000009 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64649 ( 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 ... 64649 Total number of batches ... 1019 Average number of points per batch ... 63 Average number of grid points per atom ... 4041 Average number of shells per batch ... 71.05 (67.03%) Average number of basis functions per batch ... 169.71 (68.99%) Average number of large shells per batch ... 57.29 (80.63%) Average number of large basis fcns per batch ... 136.40 (80.37%) Maximum spatial batch extension ... 14.81, 14.74, 14.79 au Average spatial batch extension ... 0.32, 0.32, 0.33 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000703903 Integrated number of electrons ... 45.999957841 Previous integrated no of electrons ... 45.996715739 Old exchange energy = -4.028457774 Eh New exchange energy = -4.028480175 Eh Exchange energy change after final integration = -0.000022401 Eh Total energy after final integration = -234.167251862 Eh Final COS-X integration done in = 1.955 sec Total Energy : -234.16725186 Eh -6372.01487 eV Last Energy change ... 2.0390e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3323e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 16 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.167251862414 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.002722219 -0.000639957 0.000831003 2 C : -0.001715953 -0.000394717 -0.000340994 3 H : -0.003379132 0.000763709 -0.000223363 4 C : -0.000487733 0.003442957 -0.000702980 5 H : -0.001154137 0.000548123 0.001122839 6 C : 0.000351588 -0.004899235 -0.002419949 7 H : -0.000656400 -0.000179095 -0.001769241 8 C : 0.002253317 0.006556894 0.001458820 9 H : -0.001165688 -0.001626194 -0.001195498 10 H : -0.001547808 -0.001926234 0.003069286 11 C : 0.008888904 -0.003804460 0.001957472 12 H : -0.001766164 -0.000931698 -0.003718430 13 H : -0.005636734 -0.001091047 0.000624371 14 C : 0.009280994 -0.001121928 0.005172507 15 H : -0.001474843 0.001785193 -0.003594332 16 H : -0.005072932 0.002700845 0.000755079 Difference to translation invariance: : -0.0005605017 -0.0008168430 0.0010265890 Norm of the cartesian gradient ... 0.0214127886 RMS gradient ... 0.0030906698 MAX gradient ... 0.0092809943 ------- TIMINGS ------- Total SCF gradient time ... 4.399 sec One electron gradient .... 0.049 sec ( 1.1%) Prescreening matrices .... 0.093 sec ( 2.1%) RI-J Coulomb gradient .... 0.384 sec ( 8.7%) COSX gradient .... 1.995 sec ( 45.3%) XC gradient .... 1.344 sec ( 30.6%) CPCM gradient .... 0.241 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.234 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.167251862 Eh Current gradient norm .... 0.021412789 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 .... 0.979578124 Lowest eigenvalues of augmented Hessian: -0.002084704 0.017413320 0.020032972 0.022273343 0.023347340 Length of the computed step .... 0.205255623 The final length of the internal step .... 0.205255623 Converting the step to cartesian space: Initial RMS(Int)= 0.0217570525 Transforming coordinates: Iter 0: RMS(Cart)= 0.0318260495 RMS(Int)= 0.6616276452 Iter 1: RMS(Cart)= 0.0006046879 RMS(Int)= 0.0003746025 Iter 2: RMS(Cart)= 0.0000192263 RMS(Int)= 0.0000126187 Iter 3: RMS(Cart)= 0.0000007961 RMS(Int)= 0.0000005373 Iter 4: RMS(Cart)= 0.0000000279 RMS(Int)= 0.0000000189 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0066170977 0.0000050000 NO RMS gradient 0.0014268328 0.0001000000 NO MAX gradient 0.0036500292 0.0003000000 NO RMS step 0.0217570525 0.0020000000 NO MAX step 0.0635933512 0.0040000000 NO ........................................................ Max(Bonds) 0.0129 Max(Angles) 2.19 Max(Dihed) 3.64 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,H 0) 1.0926 -0.000033 0.0000 1.0926 2. B(H 2,C 1) 1.0978 -0.000181 0.0003 1.0981 3. B(C 3,C 1) 1.4884 0.000478 -0.0012 1.4872 4. B(H 4,C 3) 1.0880 0.000917 0.0002 1.0882 5. B(C 5,C 3) 1.3254 -0.003650 0.0020 1.3274 6. B(H 6,C 5) 1.0874 0.000277 -0.0005 1.0870 7. B(C 7,C 5) 1.4919 0.001462 -0.0018 1.4901 8. B(H 8,C 7) 1.0979 0.000542 -0.0005 1.0974 9. B(H 9,C 7) 1.0921 -0.000031 0.0007 1.0928 10. B(C 10,C 7) 1.5400 0.002306 0.0019 1.5419 11. B(H 11,C 10) 1.0903 -0.000186 0.0008 1.0911 12. B(H 12,C 10) 1.0915 0.000169 0.0001 1.0916 13. B(C 13,C 10) 1.5329 -0.003625 0.0129 1.5458 14. B(C 13,C 1) 1.5405 0.002905 -0.0033 1.5371 15. B(H 14,C 13) 1.0905 -0.000002 0.0004 1.0909 16. B(H 15,C 13) 1.0906 -0.000159 0.0009 1.0915 17. A(H 0,C 1,H 2) 105.31 0.000139 -0.05 105.26 18. A(H 0,C 1,C 3) 111.87 0.002063 -1.30 110.58 19. A(H 2,C 1,C 13) 111.20 0.002610 -1.56 109.64 20. A(H 0,C 1,C 13) 107.77 -0.002572 1.49 109.26 21. A(C 3,C 1,C 13) 114.10 0.000528 -0.05 114.04 22. A(H 2,C 1,C 3) 106.26 -0.002658 1.30 107.56 23. A(C 1,C 3,H 4) 118.99 0.001543 -0.51 118.49 24. A(C 1,C 3,C 5) 121.07 -0.001265 0.48 121.55 25. A(H 4,C 3,C 5) 119.82 -0.000245 0.00 119.82 26. A(C 3,C 5,H 6) 119.40 -0.001505 0.48 119.88 27. A(H 6,C 5,C 7) 117.76 -0.000154 0.05 117.81 28. A(C 3,C 5,C 7) 122.81 0.001687 -0.55 122.26 29. A(H 8,C 7,C 10) 110.10 -0.000139 0.29 110.39 30. A(C 5,C 7,C 10) 113.71 -0.000102 -0.22 113.49 31. A(H 8,C 7,H 9) 107.40 0.001679 -1.44 105.96 32. A(H 9,C 7,C 10) 108.67 0.000221 0.09 108.77 33. A(C 5,C 7,H 9) 108.90 -0.000626 0.45 109.35 34. A(C 5,C 7,H 8) 107.87 -0.000924 0.74 108.61 35. A(H 12,C 10,C 13) 107.08 -0.000842 0.91 107.99 36. A(H 11,C 10,C 13) 110.03 0.000358 0.13 110.16 37. A(C 7,C 10,C 13) 116.47 -0.000573 -0.25 116.22 38. A(H 11,C 10,H 12) 109.38 0.002599 -2.19 107.19 39. A(C 7,C 10,H 12) 105.60 -0.000686 0.89 106.49 40. A(C 7,C 10,H 11) 108.04 -0.000624 0.33 108.37 41. A(H 14,C 13,H 15) 109.26 0.002703 -2.16 107.10 42. A(C 10,C 13,H 15) 107.53 -0.000001 0.72 108.26 43. A(C 1,C 13,H 15) 105.44 -0.002145 1.26 106.70 44. A(C 10,C 13,H 14) 110.39 -0.000325 0.09 110.49 45. A(C 1,C 13,H 14) 107.61 -0.000542 0.33 107.94 46. A(C 1,C 13,C 10) 116.35 0.000477 -0.42 115.93 47. D(C 5,C 3,C 1,H 2) -88.65 -0.001691 0.66 -87.99 48. D(C 5,C 3,C 1,C 13) 34.25 0.000035 -0.40 33.85 49. D(H 4,C 3,C 1,H 0) -27.00 -0.000825 0.75 -26.25 50. D(H 4,C 3,C 1,H 2) 87.42 -0.001146 0.88 88.30 51. D(H 4,C 3,C 1,C 13) -149.68 0.000580 -0.19 -149.87 52. D(C 5,C 3,C 1,H 0) 156.93 -0.001369 0.54 157.46 53. D(H 6,C 5,C 3,C 1) 174.05 -0.000466 1.84 175.89 54. D(C 7,C 5,C 3,H 4) 179.99 -0.002035 2.55 182.54 55. D(C 7,C 5,C 3,C 1) -3.97 -0.001418 2.75 -1.22 56. D(H 6,C 5,C 3,H 4) -1.99 -0.001083 1.64 -0.35 57. D(H 9,C 7,C 5,H 6) 31.49 0.001010 -2.75 28.74 58. D(H 9,C 7,C 5,C 3) -150.46 0.001921 -3.64 -154.11 59. D(C 10,C 7,C 5,C 3) -29.13 0.001683 -3.34 -32.47 60. D(H 8,C 7,C 5,H 6) -84.77 -0.000143 -1.69 -86.47 61. D(H 8,C 7,C 5,C 3) 93.28 0.000768 -2.59 90.69 62. D(C 10,C 7,C 5,H 6) 152.82 0.000772 -2.45 150.37 63. D(C 13,C 10,C 7,H 9) 151.55 -0.001662 2.12 153.67 64. D(C 13,C 10,C 7,H 8) -91.08 0.000416 0.61 -90.47 65. D(H 12,C 10,C 7,H 9) 32.88 0.000235 0.47 33.35 66. D(H 12,C 10,C 7,C 5) -88.58 0.000944 -0.03 -88.61 67. D(H 11,C 10,C 7,H 9) -84.07 -0.002121 2.38 -81.70 68. D(C 13,C 10,C 7,C 5) 30.09 -0.000953 1.62 31.71 69. D(H 11,C 10,C 7,H 8) 33.30 -0.000043 0.87 34.17 70. D(H 11,C 10,C 7,C 5) 154.47 -0.001412 1.88 156.35 71. D(H 12,C 10,C 7,H 8) 150.25 0.002313 -1.04 149.21 72. D(H 14,C 13,C 1,H 2) -33.89 0.000048 -0.59 -34.48 73. D(H 14,C 13,C 1,H 0) 81.05 0.000124 -0.54 80.51 74. D(C 10,C 13,C 1,C 3) -29.64 0.000671 -1.00 -30.64 75. D(C 10,C 13,C 1,H 2) 90.53 -0.000483 -0.50 90.03 76. D(H 14,C 13,C 1,C 3) -154.06 0.001202 -1.09 -155.15 77. D(C 10,C 13,C 1,H 0) -154.53 -0.000406 -0.45 -154.98 78. D(H 15,C 13,C 10,H 11) 117.10 0.002788 -1.77 115.34 79. D(H 15,C 13,C 10,C 7) -119.54 0.001804 -1.42 -120.96 80. D(H 14,C 13,C 10,H 12) -120.79 -0.003114 2.30 -118.49 81. D(H 14,C 13,C 10,H 11) -2.01 -0.000295 0.30 -1.70 82. D(H 14,C 13,C 10,C 7) 121.35 -0.001279 0.65 122.01 83. D(C 1,C 13,C 10,H 12) 116.23 -0.002475 2.09 118.32 84. D(C 1,C 13,C 10,H 11) -124.99 0.000344 0.10 -124.88 85. D(C 1,C 13,C 10,C 7) -1.63 -0.000639 0.45 -1.18 86. D(H 15,C 13,C 1,C 3) 89.41 -0.000593 0.59 90.00 87. D(H 15,C 13,C 1,H 2) -150.42 -0.001747 1.09 -149.33 88. D(H 15,C 13,C 10,H 12) -1.68 -0.000031 0.22 -1.46 89. D(H 15,C 13,C 1,H 0) -35.48 -0.001671 1.14 -34.34 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.374605 -0.824605 -0.300282 C -0.023583 0.161985 -0.612056 H 0.146066 0.080988 -1.693954 C -1.081408 1.185596 -0.398752 H -2.121973 0.867087 -0.406239 C -0.785335 2.473521 -0.274665 H -1.582546 3.207113 -0.186441 C 0.618150 2.971975 -0.314440 H 0.873865 3.216190 -1.353326 H 0.685492 3.911175 0.240197 C 1.638813 1.975411 0.270364 H 2.617840 2.194146 -0.158699 H 1.700639 2.186205 1.339611 C 1.303349 0.476286 0.097851 H 2.102410 -0.034453 -0.441418 H 1.243626 0.022880 1.088939 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.707900 -1.558278 -0.567450 1 C 6.0000 0 12.011 -0.044565 0.306108 -1.156618 2 H 1.0000 0 1.008 0.276024 0.153044 -3.201110 3 C 6.0000 0 12.011 -2.043565 2.240452 -0.753532 4 H 1.0000 0 1.008 -4.009948 1.638556 -0.767680 5 C 6.0000 0 12.011 -1.484069 4.674278 -0.519042 6 H 1.0000 0 1.008 -2.990579 6.060566 -0.352323 7 C 6.0000 0 12.011 1.168134 5.616219 -0.594206 8 H 1.0000 0 1.008 1.651366 6.077719 -2.557415 9 H 1.0000 0 1.008 1.295392 7.391049 0.453907 10 C 6.0000 0 12.011 3.096909 3.732987 0.510914 11 H 1.0000 0 1.008 4.947001 4.146335 -0.299897 12 H 1.0000 0 1.008 3.213742 4.131328 2.531499 13 C 6.0000 0 12.011 2.462972 0.900050 0.184911 14 H 1.0000 0 1.008 3.972979 -0.065107 -0.834160 15 H 1.0000 0 1.008 2.350112 0.043237 2.057797 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092602470234 0.00000000 0.00000000 H 2 1 0 1.098109903081 105.31745893 0.00000000 C 2 1 3 1.487371062474 110.61062175 115.94234933 H 4 2 1 1.088246013160 118.53094390 333.77007614 C 4 2 1 1.327331087020 121.50254444 157.48380029 H 6 4 2 1.086961602703 119.92427341 175.89773654 C 6 4 2 1.489902667315 122.15742818 358.80854603 H 8 6 4 1.097412739066 108.61603573 90.67849040 H 8 6 4 1.092819364624 109.39170547 205.89451480 C 8 6 4 1.541716007530 113.40634551 327.53570896 H 11 8 6 1.091069439153 108.37834019 156.32131378 H 11 8 6 1.091579848735 106.51290166 271.37429602 C 2 1 3 1.537367481761 109.27695031 242.24999873 H 14 2 1 1.090946330935 107.95202675 80.50548307 H 14 2 1 1.091512934928 106.68643847 325.65611808 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064719441988 0.00000000 0.00000000 H 2 1 0 2.075126981770 105.31745893 0.00000000 C 2 1 3 2.810723967595 110.61062175 115.94234933 H 4 2 1 2.056486931204 118.53094390 333.77007614 C 4 2 1 2.508292243508 121.50254444 157.48380029 H 6 4 2 2.054059747197 119.92427341 175.89773654 C 6 4 2 2.815508007423 122.15742818 358.80854603 H 8 6 4 2.073809532711 108.61603573 90.67849040 H 8 6 4 2.065129312986 109.39170547 205.89451480 C 8 6 4 2.913421030514 113.40634551 327.53570896 H 11 8 6 2.061822433091 108.37834019 156.32131378 H 11 8 6 2.062786967417 106.51290166 271.37429602 C 2 1 3 2.905203507724 109.27695031 242.24999873 H 14 2 1 2.061589792274 107.95202675 80.50548307 H 14 2 1 2.062660518647 106.68643847 325.65611808 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.300e-05 Time for diagonalization ... 0.011 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.016 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) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16463 ( 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 ... 16463 Total number of batches ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 1029 Average number of shells per batch ... 76.15 (71.84%) Average number of basis functions per batch ... 183.32 (74.52%) Average number of large shells per batch ... 62.26 (81.77%) Average number of large basis fcns per batch ... 148.38 (80.94%) Maximum spatial batch extension ... 13.99, 14.67, 25.60 au Average spatial batch extension ... 0.48, 0.45, 0.52 au Time for grid setup = 0.057 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6188 ( 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 ... 6188 Total number of batches ... 108 Average number of points per batch ... 57 Average number of grid points per atom ... 387 Average number of shells per batch ... 79.00 (74.53%) Average number of basis functions per batch ... 191.67 (77.91%) Average number of large shells per batch ... 64.93 (82.19%) Average number of large basis fcns per batch ... 156.13 (81.46%) Maximum spatial batch extension ... 12.83, 13.79, 13.43 au Average spatial batch extension ... 0.64, 0.66, 0.64 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7935 ( 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 ... 7935 Total number of batches ... 132 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 77.50 (73.11%) Average number of basis functions per batch ... 187.50 (76.22%) Average number of large shells per batch ... 63.50 (81.94%) Average number of large basis fcns per batch ... 152.17 (81.16%) Maximum spatial batch extension ... 14.01, 14.91, 14.98 au Average spatial batch extension ... 0.67, 0.67, 0.64 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14304 ( 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 ... 14304 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 894 Average number of shells per batch ... 77.29 (72.92%) Average number of basis functions per batch ... 186.52 (75.82%) Average number of large shells per batch ... 63.13 (81.68%) Average number of large basis fcns per batch ... 151.26 (81.10%) Maximum spatial batch extension ... 14.16, 14.52, 24.23 au Average spatial batch extension ... 0.51, 0.50, 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) Time for X-Grid setup = 0.237 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 461 GEPOL Volume ... 810.1070 GEPOL Surface-area ... 474.3696 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 -234.1668095384 0.000000000000 0.00045418 0.00001430 0.0026485 0.005540368 1 -234.1669812440 -0.000171705654 0.00058157 0.00002566 0.0023833 0.005000079 2 -234.1672580414 -0.000276797370 0.00093537 0.00004106 0.0019064 0.004011228 3 -234.1675774575 -0.000319416088 0.00140557 0.00006151 0.0011435 0.002407559 *** 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 -234.16775755 -0.0001800947 0.000044 0.000044 0.000020 0.000000 *** Restarting incremental Fock matrix formation *** 5 -234.16775769 -0.0000001427 0.000010 0.000044 0.000012 0.000000 6 -234.16775769 0.0000000027 0.000020 0.000031 0.000008 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64653 ( 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 ... 64653 Total number of batches ... 1017 Average number of points per batch ... 63 Average number of grid points per atom ... 4041 Average number of shells per batch ... 70.99 (66.97%) Average number of basis functions per batch ... 169.84 (69.04%) Average number of large shells per batch ... 57.04 (80.35%) Average number of large basis fcns per batch ... 135.49 (79.77%) Maximum spatial batch extension ... 14.81, 14.16, 14.83 au Average spatial batch extension ... 0.33, 0.33, 0.33 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000847771 Integrated number of electrons ... 45.999982379 Previous integrated no of electrons ... 45.995801738 Old exchange energy = -4.027701381 Eh New exchange energy = -4.027722460 Eh Exchange energy change after final integration = -0.000021079 Eh Total energy after final integration = -234.168626549 Eh Final COS-X integration done in = 2.029 sec Total Energy : -234.16862655 Eh -6372.05228 eV Last Energy change ... -6.4678e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.168626548518 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : 0.000213088 -0.000077231 0.000195335 2 C : -0.002226172 -0.000856494 0.000884064 3 H : -0.000831189 0.000241954 -0.000026795 4 C : 0.000755687 0.000717850 0.000008035 5 H : -0.001203074 0.000253185 -0.000305852 6 C : 0.000027116 -0.002404727 0.000265042 7 H : -0.000138430 0.000283125 -0.000947393 8 C : -0.000716887 0.004398361 -0.002389650 9 H : -0.000594217 0.000530737 -0.000167590 10 H : -0.001038555 -0.000742379 0.001538180 11 C : 0.006622695 0.000544157 0.002886705 12 H : -0.000801875 -0.000017271 -0.001192938 13 H : -0.002020542 0.000169885 0.000183126 14 C : 0.004735917 -0.004140505 0.001578018 15 H : -0.001131312 0.000109539 -0.001483153 16 H : -0.002403991 0.000217757 0.000064827 Difference to translation invariance: : -0.0007517408 -0.0007720573 0.0010899619 Norm of the cartesian gradient ... 0.0125366307 RMS gradient ... 0.0018095068 MAX gradient ... 0.0066226955 ------- TIMINGS ------- Total SCF gradient time ... 4.399 sec One electron gradient .... 0.049 sec ( 1.1%) Prescreening matrices .... 0.086 sec ( 2.0%) RI-J Coulomb gradient .... 0.388 sec ( 8.8%) COSX gradient .... 2.011 sec ( 45.7%) XC gradient .... 1.308 sec ( 29.7%) CPCM gradient .... 0.240 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.233 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.168626549 Eh Current gradient norm .... 0.012536631 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 .... 0.988997674 Lowest eigenvalues of augmented Hessian: -0.000569000 0.015389790 0.019645788 0.020798251 0.023329818 Length of the computed step .... 0.149576757 The final length of the internal step .... 0.149576757 Converting the step to cartesian space: Initial RMS(Int)= 0.0158551045 Transforming coordinates: Iter 0: RMS(Cart)= 0.0233277399 RMS(Int)= 0.0158196703 Iter 1: RMS(Cart)= 0.0003052429 RMS(Int)= 0.0001844223 Iter 2: RMS(Cart)= 0.0000066401 RMS(Int)= 0.0000053765 Iter 3: RMS(Cart)= 0.0000001916 RMS(Int)= 0.0000001362 Iter 4: RMS(Cart)= 0.0000000053 RMS(Int)= 0.0000000049 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0013746861 0.0000050000 NO RMS gradient 0.0009013307 0.0001000000 NO MAX gradient 0.0044096428 0.0003000000 NO RMS step 0.0158551045 0.0020000000 NO MAX step 0.0453241310 0.0040000000 NO ........................................................ Max(Bonds) 0.0049 Max(Angles) 1.09 Max(Dihed) 2.60 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,H 0) 1.0926 -0.000014 0.0001 1.0927 2. B(H 2,C 1) 1.0981 -0.000057 0.0002 1.0983 3. B(C 3,C 1) 1.4874 -0.000028 0.0003 1.4876 4. B(H 4,C 3) 1.0882 0.001027 -0.0011 1.0872 5. B(C 5,C 3) 1.3273 -0.000777 0.0012 1.3286 6. B(H 6,C 5) 1.0870 0.000208 -0.0005 1.0865 7. B(C 7,C 5) 1.4899 0.000816 -0.0015 1.4884 8. B(H 8,C 7) 1.0974 0.000224 -0.0002 1.0972 9. B(H 9,C 7) 1.0928 0.000085 0.0002 1.0930 10. B(C 10,C 7) 1.5417 0.004410 -0.0049 1.5368 11. B(H 11,C 10) 1.0911 -0.000163 0.0007 1.0918 12. B(H 12,C 10) 1.0916 0.000026 0.0002 1.0918 13. B(C 13,C 10) 1.5459 0.004171 -0.0001 1.5458 14. B(C 13,C 1) 1.5374 0.002332 -0.0039 1.5334 15. B(H 14,C 13) 1.0909 -0.000082 0.0005 1.0914 16. B(H 15,C 13) 1.0915 -0.000008 0.0004 1.0919 17. A(H 0,C 1,H 2) 105.32 0.000097 0.02 105.34 18. A(H 0,C 1,C 3) 110.61 0.000258 -0.47 110.14 19. A(H 2,C 1,C 13) 109.68 0.000396 -0.42 109.25 20. A(H 0,C 1,C 13) 109.28 -0.000429 0.44 109.72 21. A(C 3,C 1,C 13) 114.01 0.000593 -0.28 113.73 22. A(H 2,C 1,C 3) 107.57 -0.000950 0.71 108.28 23. A(C 1,C 3,H 4) 118.53 0.000400 -0.16 118.37 24. A(C 1,C 3,C 5) 121.50 0.000219 0.01 121.52 25. A(H 4,C 3,C 5) 119.86 -0.000623 0.16 120.02 26. A(C 3,C 5,H 6) 119.92 -0.000667 0.28 120.21 27. A(H 6,C 5,C 7) 117.86 -0.000860 0.25 118.11 28. A(C 3,C 5,C 7) 122.16 0.001522 -0.57 121.59 29. A(H 8,C 7,C 10) 110.41 0.000706 -0.16 110.25 30. A(C 5,C 7,C 10) 113.41 -0.000593 -0.12 113.29 31. A(H 8,C 7,H 9) 105.95 0.000284 -0.62 105.33 32. A(H 9,C 7,C 10) 108.80 0.000278 0.12 108.92 33. A(C 5,C 7,H 9) 109.39 -0.000269 0.43 109.82 34. A(C 5,C 7,H 8) 108.62 -0.000353 0.30 108.92 35. A(H 12,C 10,C 13) 107.99 -0.000028 0.46 108.45 36. A(H 11,C 10,C 13) 110.20 0.000913 -0.11 110.08 37. A(C 7,C 10,C 13) 116.16 -0.000884 -0.14 116.02 38. A(H 11,C 10,H 12) 107.20 0.000734 -1.08 106.12 39. A(C 7,C 10,H 12) 106.51 -0.000301 0.58 107.09 40. A(C 7,C 10,H 11) 108.38 -0.000341 0.20 108.58 41. A(H 14,C 13,H 15) 107.12 0.000845 -1.09 106.03 42. A(C 10,C 13,H 15) 108.26 0.000521 0.28 108.54 43. A(C 1,C 13,H 15) 106.69 -0.001225 0.85 107.53 44. A(C 10,C 13,H 14) 110.50 0.000725 -0.18 110.32 45. A(C 1,C 13,H 14) 107.95 -0.000425 0.27 108.22 46. A(C 1,C 13,C 10) 115.92 -0.000396 -0.19 115.73 47. D(C 5,C 3,C 1,H 2) -87.99 -0.000297 0.77 -87.22 48. D(C 5,C 3,C 1,C 13) 33.86 -0.000093 0.56 34.43 49. D(H 4,C 3,C 1,H 0) -26.23 -0.000098 1.21 -25.02 50. D(H 4,C 3,C 1,H 2) 88.30 -0.000379 1.42 89.72 51. D(H 4,C 3,C 1,C 13) -149.85 -0.000174 1.22 -148.63 52. D(C 5,C 3,C 1,H 0) 157.48 -0.000017 0.56 158.04 53. D(H 6,C 5,C 3,C 1) 175.90 -0.000084 1.22 177.12 54. D(C 7,C 5,C 3,H 4) -177.43 0.000087 0.45 -176.98 55. D(C 7,C 5,C 3,C 1) -1.19 0.000042 1.10 -0.09 56. D(H 6,C 5,C 3,H 4) -0.34 -0.000040 0.57 0.23 57. D(H 9,C 7,C 5,H 6) 28.75 0.000638 -2.60 26.15 58. D(H 9,C 7,C 5,C 3) -154.11 0.000518 -2.47 -156.57 59. D(C 10,C 7,C 5,C 3) -32.46 0.000276 -2.07 -34.53 60. D(H 8,C 7,C 5,H 6) -86.47 0.000638 -2.25 -88.72 61. D(H 8,C 7,C 5,C 3) 90.68 0.000518 -2.12 88.56 62. D(C 10,C 7,C 5,H 6) 150.39 0.000396 -2.20 148.19 63. D(C 13,C 10,C 7,H 9) 153.65 -0.001230 1.97 155.62 64. D(C 13,C 10,C 7,H 8) -90.48 -0.000332 1.20 -89.28 65. D(H 12,C 10,C 7,H 9) 33.35 -0.000413 1.03 34.38 66. D(H 12,C 10,C 7,C 5) -88.63 0.000129 0.46 -88.16 67. D(H 11,C 10,C 7,H 9) -81.71 -0.000946 1.88 -79.82 68. D(C 13,C 10,C 7,C 5) 31.67 -0.000688 1.40 33.08 69. D(H 11,C 10,C 7,H 8) 34.17 -0.000048 1.11 35.28 70. D(H 11,C 10,C 7,C 5) 156.32 -0.000404 1.32 157.64 71. D(H 12,C 10,C 7,H 8) 149.22 0.000485 0.26 149.48 72. D(H 14,C 13,C 1,H 2) -34.47 -0.000180 -0.67 -35.14 73. D(H 14,C 13,C 1,H 0) 80.51 -0.000085 -0.65 79.86 74. D(C 10,C 13,C 1,C 3) -30.63 0.000682 -1.23 -31.86 75. D(C 10,C 13,C 1,H 2) 90.05 0.000150 -0.83 89.23 76. D(H 14,C 13,C 1,C 3) -155.16 0.000352 -1.07 -156.22 77. D(C 10,C 13,C 1,H 0) -154.97 0.000245 -0.81 -155.78 78. D(H 15,C 13,C 10,H 11) 115.33 0.001456 -0.96 114.37 79. D(H 15,C 13,C 10,C 7) -120.96 0.001077 -0.89 -121.86 80. D(H 14,C 13,C 10,H 12) -118.49 -0.001641 1.35 -117.14 81. D(H 14,C 13,C 10,H 11) -1.70 -0.000276 0.27 -1.43 82. D(H 14,C 13,C 10,C 7) 122.01 -0.000655 0.34 122.35 83. D(C 1,C 13,C 10,H 12) 118.31 -0.001363 1.29 119.60 84. D(C 1,C 13,C 10,H 11) -124.90 0.000002 0.21 -124.69 85. D(C 1,C 13,C 10,C 7) -1.19 -0.000377 0.28 -0.91 86. D(H 15,C 13,C 1,C 3) 89.99 0.000187 -0.36 89.63 87. D(H 15,C 13,C 1,H 2) -149.32 -0.000345 0.04 -149.28 88. D(H 15,C 13,C 10,H 12) -1.46 0.000091 0.11 -1.35 89. D(H 15,C 13,C 1,H 0) -34.34 -0.000249 0.06 -34.28 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.379512 -0.821545 -0.328427 C -0.020665 0.167722 -0.622493 H 0.168457 0.099055 -1.702181 C -1.081697 1.186251 -0.398680 H -2.119023 0.860876 -0.399251 C -0.788741 2.474869 -0.261466 H -1.582816 3.207274 -0.145557 C 0.615162 2.965200 -0.322650 H 0.869384 3.187250 -1.366650 H 0.698339 3.919330 0.204063 C 1.629380 1.976628 0.273609 H 2.613650 2.191653 -0.147013 H 1.701389 2.195308 1.340854 C 1.294526 0.477285 0.102837 H 2.102647 -0.034524 -0.422699 H 1.240319 0.018869 1.092395 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.717174 -1.552495 -0.620637 1 C 6.0000 0 12.011 -0.039052 0.316948 -1.176342 2 H 1.0000 0 1.008 0.318338 0.187188 -3.216656 3 C 6.0000 0 12.011 -2.044112 2.241690 -0.753395 4 H 1.0000 0 1.008 -4.004373 1.626820 -0.754476 5 C 6.0000 0 12.011 -1.490504 4.676824 -0.494099 6 H 1.0000 0 1.008 -2.991089 6.060869 -0.275063 7 C 6.0000 0 12.011 1.162487 5.603416 -0.609720 8 H 1.0000 0 1.008 1.642898 6.023029 -2.582594 9 H 1.0000 0 1.008 1.319670 7.406460 0.385623 10 C 6.0000 0 12.011 3.079082 3.735285 0.517047 11 H 1.0000 0 1.008 4.939083 4.141624 -0.277815 12 H 1.0000 0 1.008 3.215160 4.148531 2.533846 13 C 6.0000 0 12.011 2.446300 0.901938 0.194333 14 H 1.0000 0 1.008 3.973427 -0.065241 -0.798786 15 H 1.0000 0 1.008 2.343863 0.035658 2.064328 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092654979843 0.00000000 0.00000000 H 2 1 0 1.098274888080 105.33857259 0.00000000 C 2 1 3 1.487710781965 110.18994931 116.56681900 H 4 2 1 1.087158175883 118.39355774 335.00344416 C 4 2 1 1.328603196416 121.48673952 158.07760846 H 6 4 2 1.086465320737 120.24431248 177.11483424 C 6 4 2 1.488324736987 121.55274468 359.91292157 H 8 6 4 1.097210611479 108.92590403 88.53439849 H 8 6 4 1.093027163089 109.84997627 203.41643768 C 8 6 4 1.536697638674 113.24547436 325.44769075 H 11 8 6 1.091762977604 108.59190955 157.62336022 H 11 8 6 1.091795267315 107.09558729 271.82731351 C 2 1 3 1.533512970241 109.70219026 242.50959496 H 14 2 1 1.091419311677 108.21631402 79.87593356 H 14 2 1 1.091928890419 107.53685727 325.73335305 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064818670769 0.00000000 0.00000000 H 2 1 0 2.075438758234 105.33857259 0.00000000 C 2 1 3 2.811365944396 110.18994931 116.56681900 H 4 2 1 2.054431216673 118.39355774 335.00344416 C 4 2 1 2.510696181879 121.48673952 158.07760846 H 6 4 2 2.053121910196 120.24431248 177.11483424 C 6 4 2 2.812526151246 121.55274468 359.91292157 H 8 6 4 2.073427566927 108.92590403 88.53439849 H 8 6 4 2.065521995175 109.84997627 203.41643768 C 8 6 4 2.903937687738 113.24547436 325.44769075 H 11 8 6 2.063133030827 108.59190955 157.62336022 H 11 8 6 2.063194049537 107.09558729 271.82731351 C 2 1 3 2.897919536571 109.70219026 242.50959496 H 14 2 1 2.062483596343 108.21631402 79.87593356 H 14 2 1 2.063446560609 107.53685727 325.73335305 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.182e-05 Time for diagonalization ... 0.009 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.014 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16468 ( 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 ... 16468 Total number of batches ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 1029 Average number of shells per batch ... 76.68 (72.34%) Average number of basis functions per batch ... 184.62 (75.05%) Average number of large shells per batch ... 62.50 (81.51%) Average number of large basis fcns per batch ... 149.44 (80.95%) Maximum spatial batch extension ... 13.99, 14.69, 25.60 au Average spatial batch extension ... 0.49, 0.45, 0.52 au Time for grid setup = 0.055 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6195 ( 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 ... 6195 Total number of batches ... 108 Average number of points per batch ... 57 Average number of grid points per atom ... 387 Average number of shells per batch ... 79.00 (74.53%) Average number of basis functions per batch ... 191.27 (77.75%) Average number of large shells per batch ... 64.80 (82.03%) Average number of large basis fcns per batch ... 156.13 (81.63%) Maximum spatial batch extension ... 12.82, 13.78, 13.43 au Average spatial batch extension ... 0.63, 0.65, 0.63 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7938 ( 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 ... 7938 Total number of batches ... 132 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 78.06 (73.64%) Average number of basis functions per batch ... 188.72 (76.72%) Average number of large shells per batch ... 64.50 (82.63%) Average number of large basis fcns per batch ... 154.83 (82.04%) Maximum spatial batch extension ... 14.00, 14.91, 14.94 au Average spatial batch extension ... 0.66, 0.70, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14301 ( 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 ... 14301 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 894 Average number of shells per batch ... 77.23 (72.85%) Average number of basis functions per batch ... 186.39 (75.77%) Average number of large shells per batch ... 63.10 (81.70%) Average number of large basis fcns per batch ... 151.10 (81.07%) Maximum spatial batch extension ... 14.66, 14.51, 24.23 au Average spatial batch extension ... 0.52, 0.49, 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) Time for X-Grid setup = 0.249 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 460 GEPOL Volume ... 810.5134 GEPOL Surface-area ... 474.6478 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 -234.1677586907 0.000000000000 0.00021978 0.00000837 0.0017036 0.003721739 1 -234.1678444851 -0.000085794390 0.00043847 0.00001609 0.0015507 0.003362156 2 -234.1679849919 -0.000140506883 0.00070285 0.00002573 0.0012394 0.002691199 3 -234.1681454967 -0.000160504765 0.00105595 0.00003851 0.0007459 0.001614590 *** 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 -234.16823590 -0.0000903990 0.000024 0.000024 0.000013 0.000000 *** Restarting incremental Fock matrix formation *** 5 -234.16823592 -0.0000000277 0.000004 0.000019 0.000006 0.000000 6 -234.16823592 0.0000000005 0.000009 0.000016 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64653 ( 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 ... 64653 Total number of batches ... 1020 Average number of points per batch ... 63 Average number of grid points per atom ... 4041 Average number of shells per batch ... 70.98 (66.96%) Average number of basis functions per batch ... 169.92 (69.07%) Average number of large shells per batch ... 57.10 (80.45%) Average number of large basis fcns per batch ... 135.67 (79.84%) Maximum spatial batch extension ... 14.81, 18.73, 14.86 au Average spatial batch extension ... 0.34, 0.34, 0.33 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000848273 Integrated number of electrons ... 45.999988896 Previous integrated no of electrons ... 45.995698409 Old exchange energy = -4.028047398 Eh New exchange energy = -4.028066170 Eh Exchange energy change after final integration = -0.000018772 Eh Total energy after final integration = -234.169102971 Eh Final COS-X integration done in = 1.992 sec Total Energy : -234.16910297 Eh -6372.06524 eV Last Energy change ... -3.0106e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.169102970812 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000439167 0.000109680 0.000111363 2 C : -0.001290769 -0.000598466 0.001011619 3 H : 0.000029069 -0.000188753 0.000009833 4 C : 0.000629497 -0.000507682 0.000012745 5 H : -0.000470284 0.000185017 -0.000622092 6 C : 0.000233374 -0.000493107 0.000973972 7 H : 0.000140236 0.000330086 -0.000473263 8 C : -0.001348467 0.001527248 -0.002466330 9 H : -0.000148043 0.001169346 0.000404975 10 H : -0.000516829 -0.000281677 0.000780222 11 C : 0.003021433 0.001654959 0.001983819 12 H : -0.000280105 0.000060157 -0.000128978 13 H : -0.000298780 0.000558988 -0.000097252 14 C : 0.001279159 -0.003414764 0.000170648 15 H : -0.000724001 -0.000311251 -0.000431674 16 H : -0.000631283 -0.000526396 -0.000155007 Difference to translation invariance: : -0.0008149606 -0.0007266150 0.0010845980 Norm of the cartesian gradient ... 0.0070771058 RMS gradient ... 0.0010214922 MAX gradient ... 0.0034147639 ------- TIMINGS ------- Total SCF gradient time ... 4.409 sec One electron gradient .... 0.049 sec ( 1.1%) Prescreening matrices .... 0.086 sec ( 2.0%) RI-J Coulomb gradient .... 0.384 sec ( 8.7%) COSX gradient .... 2.009 sec ( 45.6%) XC gradient .... 1.363 sec ( 30.9%) CPCM gradient .... 0.240 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.233 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.169102971 Eh Current gradient norm .... 0.007077106 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 .... 0.982208932 Lowest eigenvalues of augmented Hessian: -0.000422270 0.008702005 0.020426044 0.020569109 0.023351242 Length of the computed step .... 0.191192940 The final length of the internal step .... 0.191192940 Converting the step to cartesian space: Initial RMS(Int)= 0.0202664111 Transforming coordinates: Iter 0: RMS(Cart)= 0.0312744052 RMS(Int)= 0.0202236239 Iter 1: RMS(Cart)= 0.0004854794 RMS(Int)= 0.0002873343 Iter 2: RMS(Cart)= 0.0000130100 RMS(Int)= 0.0000105035 Iter 3: RMS(Cart)= 0.0000004408 RMS(Int)= 0.0000003089 Iter 4: RMS(Cart)= 0.0000000140 RMS(Int)= 0.0000000128 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004764223 0.0000050000 NO RMS gradient 0.0006614712 0.0001000000 NO MAX gradient 0.0045108078 0.0003000000 NO RMS step 0.0202664111 0.0020000000 NO MAX step 0.0556868623 0.0040000000 NO ........................................................ Max(Bonds) 0.0073 Max(Angles) 0.75 Max(Dihed) 3.19 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,H 0) 1.0927 0.000008 0.0000 1.0927 2. B(H 2,C 1) 1.0983 0.000067 -0.0001 1.0982 3. B(C 3,C 1) 1.4877 -0.000177 0.0009 1.4886 4. B(H 4,C 3) 1.0872 0.000339 -0.0011 1.0861 5. B(C 5,C 3) 1.3286 0.000542 0.0006 1.3292 6. B(H 6,C 5) 1.0865 0.000055 -0.0004 1.0860 7. B(C 7,C 5) 1.4883 -0.000102 -0.0007 1.4877 8. B(H 8,C 7) 1.0972 -0.000093 0.0002 1.0974 9. B(H 9,C 7) 1.0930 0.000095 -0.0000 1.0930 10. B(C 10,C 7) 1.5367 0.002722 -0.0073 1.5294 11. B(H 11,C 10) 1.0918 -0.000096 0.0007 1.0925 12. B(H 12,C 10) 1.0918 -0.000075 0.0004 1.0922 13. B(C 13,C 10) 1.5457 0.004511 -0.0053 1.5404 14. B(C 13,C 1) 1.5335 0.000903 -0.0038 1.5297 15. B(H 14,C 13) 1.0914 -0.000117 0.0006 1.0920 16. B(H 15,C 13) 1.0919 0.000009 0.0003 1.0922 17. A(H 0,C 1,H 2) 105.34 0.000028 0.06 105.40 18. A(H 0,C 1,C 3) 110.19 -0.000165 -0.17 110.02 19. A(H 2,C 1,C 13) 109.26 -0.000231 -0.04 109.23 20. A(H 0,C 1,C 13) 109.70 0.000228 0.11 109.81 21. A(C 3,C 1,C 13) 113.72 0.000262 -0.45 113.27 22. A(H 2,C 1,C 3) 108.27 -0.000147 0.54 108.81 23. A(C 1,C 3,H 4) 118.39 -0.000102 0.02 118.41 24. A(C 1,C 3,C 5) 121.49 0.000591 -0.27 121.21 25. A(H 4,C 3,C 5) 120.05 -0.000494 0.29 120.34 26. A(C 3,C 5,H 6) 120.24 -0.000052 0.24 120.49 27. A(H 6,C 5,C 7) 118.15 -0.000761 0.43 118.57 28. A(C 3,C 5,C 7) 121.55 0.000801 -0.67 120.88 29. A(H 8,C 7,C 10) 110.27 0.000677 -0.38 109.89 30. A(C 5,C 7,C 10) 113.25 -0.000482 -0.16 113.09 31. A(H 8,C 7,H 9) 105.32 -0.000215 -0.32 105.00 32. A(H 9,C 7,C 10) 108.93 0.000111 0.21 109.14 33. A(C 5,C 7,H 9) 109.85 -0.000040 0.50 110.35 34. A(C 5,C 7,H 8) 108.93 -0.000032 0.12 109.05 35. A(H 12,C 10,C 13) 108.46 0.000213 0.32 108.77 36. A(H 11,C 10,C 13) 110.11 0.000610 -0.19 109.92 37. A(C 7,C 10,C 13) 115.99 -0.000446 -0.21 115.77 38. A(H 11,C 10,H 12) 106.12 0.000008 -0.72 105.40 39. A(C 7,C 10,H 12) 107.10 -0.000215 0.56 107.66 40. A(C 7,C 10,H 11) 108.59 -0.000156 0.19 108.78 41. A(H 14,C 13,H 15) 106.04 0.000044 -0.75 105.29 42. A(C 10,C 13,H 15) 108.53 0.000361 0.14 108.68 43. A(C 1,C 13,H 15) 107.54 -0.000383 0.73 108.26 44. A(C 10,C 13,H 14) 110.34 0.000762 -0.29 110.06 45. A(C 1,C 13,H 14) 108.22 -0.000313 0.31 108.53 46. A(C 1,C 13,C 10) 115.71 -0.000460 -0.20 115.52 47. D(C 5,C 3,C 1,H 2) -87.20 0.000023 1.45 -85.75 48. D(C 5,C 3,C 1,C 13) 34.44 -0.000205 1.49 35.93 49. D(H 4,C 3,C 1,H 0) -25.00 0.000038 1.94 -23.06 50. D(H 4,C 3,C 1,H 2) 89.73 -0.000098 2.22 91.95 51. D(H 4,C 3,C 1,C 13) -148.63 -0.000326 2.27 -146.36 52. D(C 5,C 3,C 1,H 0) 158.08 0.000160 1.16 159.24 53. D(H 6,C 5,C 3,C 1) 177.11 0.000125 1.00 178.11 54. D(C 7,C 5,C 3,H 4) -176.96 0.000565 -0.39 -177.35 55. D(C 7,C 5,C 3,C 1) -0.09 0.000454 0.40 0.31 56. D(H 6,C 5,C 3,H 4) 0.24 0.000236 0.21 0.45 57. D(H 9,C 7,C 5,H 6) 26.16 0.000415 -3.19 22.97 58. D(H 9,C 7,C 5,C 3) -156.58 0.000110 -2.60 -159.18 59. D(C 10,C 7,C 5,C 3) -34.55 -0.000110 -2.06 -36.62 60. D(H 8,C 7,C 5,H 6) -88.72 0.000711 -3.15 -91.87 61. D(H 8,C 7,C 5,C 3) 88.53 0.000407 -2.55 85.98 62. D(C 10,C 7,C 5,H 6) 148.19 0.000194 -2.66 145.53 63. D(C 13,C 10,C 7,H 9) 155.60 -0.000702 2.48 158.08 64. D(C 13,C 10,C 7,H 8) -89.29 -0.000523 2.01 -87.28 65. D(H 12,C 10,C 7,H 9) 34.37 -0.000522 1.77 36.15 66. D(H 12,C 10,C 7,C 5) -88.17 -0.000224 1.08 -87.09 67. D(H 11,C 10,C 7,H 9) -79.83 -0.000346 2.23 -77.60 68. D(C 13,C 10,C 7,C 5) 33.05 -0.000404 1.79 34.84 69. D(H 11,C 10,C 7,H 8) 35.28 -0.000167 1.76 37.04 70. D(H 11,C 10,C 7,C 5) 157.62 -0.000047 1.54 159.17 71. D(H 12,C 10,C 7,H 8) 149.49 -0.000343 1.30 150.79 72. D(H 14,C 13,C 1,H 2) -35.13 -0.000098 -1.21 -36.35 73. D(H 14,C 13,C 1,H 0) 79.88 -0.000068 -1.12 78.76 74. D(C 10,C 13,C 1,C 3) -31.84 0.000506 -1.83 -33.67 75. D(C 10,C 13,C 1,H 2) 89.25 0.000327 -1.48 87.77 76. D(H 14,C 13,C 1,C 3) -156.22 0.000082 -1.56 -157.78 77. D(C 10,C 13,C 1,H 0) -155.74 0.000357 -1.38 -157.13 78. D(H 15,C 13,C 10,H 11) 114.37 0.000476 -0.64 113.72 79. D(H 15,C 13,C 10,C 7) -121.84 0.000431 -0.70 -122.54 80. D(H 14,C 13,C 10,H 12) -117.14 -0.000668 1.12 -116.02 81. D(H 14,C 13,C 10,H 11) -1.42 -0.000204 0.34 -1.09 82. D(H 14,C 13,C 10,C 7) 122.37 -0.000250 0.28 122.64 83. D(C 1,C 13,C 10,H 12) 119.59 -0.000523 1.08 120.67 84. D(C 1,C 13,C 10,H 11) -124.69 -0.000059 0.29 -124.40 85. D(C 1,C 13,C 10,C 7) -0.90 -0.000105 0.24 -0.67 86. D(H 15,C 13,C 1,C 3) 89.64 0.000377 -1.21 88.43 87. D(H 15,C 13,C 1,H 2) -149.28 0.000198 -0.86 -150.14 88. D(H 15,C 13,C 10,H 12) -1.35 0.000013 0.14 -1.21 89. D(H 15,C 13,C 1,H 0) -34.27 0.000228 -0.76 -35.03 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.373051 -0.818302 -0.368090 C -0.015497 0.178311 -0.638074 H 0.188213 0.132717 -1.716267 C -1.082786 1.186909 -0.393806 H -2.115735 0.852040 -0.373718 C -0.791632 2.475804 -0.248950 H -1.581625 3.206384 -0.101774 C 0.614382 2.954582 -0.333165 H 0.867132 3.140477 -1.384782 H 0.715618 3.925766 0.157956 C 1.617955 1.976170 0.278782 H 2.608757 2.186081 -0.130767 H 1.691496 2.200424 1.345174 C 1.284842 0.482011 0.108179 H 2.104699 -0.029151 -0.400845 H 1.228032 0.021278 1.096835 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.704964 -1.546366 -0.695589 1 C 6.0000 0 12.011 -0.029286 0.336958 -1.205785 2 H 1.0000 0 1.008 0.355671 0.250799 -3.243275 3 C 6.0000 0 12.011 -2.046169 2.242933 -0.744185 4 H 1.0000 0 1.008 -3.998160 1.610123 -0.706224 5 C 6.0000 0 12.011 -1.495968 4.678592 -0.470447 6 H 1.0000 0 1.008 -2.988837 6.059187 -0.192324 7 C 6.0000 0 12.011 1.161014 5.583350 -0.629590 8 H 1.0000 0 1.008 1.638642 5.934641 -2.616858 9 H 1.0000 0 1.008 1.352323 7.418622 0.298494 10 C 6.0000 0 12.011 3.057491 3.734420 0.526821 11 H 1.0000 0 1.008 4.929836 4.131095 -0.247113 12 H 1.0000 0 1.008 3.196465 4.158199 2.542010 13 C 6.0000 0 12.011 2.428000 0.910869 0.204429 14 H 1.0000 0 1.008 3.977304 -0.055088 -0.757487 15 H 1.0000 0 1.008 2.320645 0.040209 2.072718 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092690392698 0.00000000 0.00000000 H 2 1 0 1.098215172618 105.39125707 0.00000000 C 2 1 3 1.488637714563 110.04809326 117.14306245 H 4 2 1 1.086058950096 118.42617406 336.95248718 C 4 2 1 1.329287486175 121.18409410 159.26255267 H 6 4 2 1.086045679702 120.51079607 178.09959461 C 6 4 2 1.487681693270 120.85626274 0.30226775 H 8 6 4 1.097423215201 109.05217451 85.96091152 H 8 6 4 1.092999173695 110.36882328 200.80834078 C 8 6 4 1.529354469602 113.05671476 323.36593300 H 11 8 6 1.092466017791 108.79671925 159.15292957 H 11 8 6 1.092195495081 107.66842700 272.90426673 C 2 1 3 1.529709320051 109.79768388 242.46240035 H 14 2 1 1.092042312467 108.53368166 78.76913744 H 14 2 1 1.092219587984 108.27755890 324.97625661 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064885591367 0.00000000 0.00000000 H 2 1 0 2.075325912365 105.39125707 0.00000000 C 2 1 3 2.813117593151 110.04809326 117.14306245 H 4 2 1 2.052353980975 118.42617406 336.95248718 C 4 2 1 2.511989302119 121.18409410 159.26255267 H 6 4 2 2.052328903565 120.51079607 178.09959461 C 6 4 2 2.811310974729 120.85626274 0.30226775 H 8 6 4 2.073829329737 109.05217451 85.96091152 H 8 6 4 2.065469102886 110.36882328 200.80834078 C 8 6 4 2.890061109237 113.05671476 323.36593300 H 11 8 6 2.064461584241 108.79671925 159.15292957 H 11 8 6 2.063950370406 107.66842700 272.90426673 C 2 1 3 2.890731679404 109.79768388 242.46240035 H 14 2 1 2.063660897217 108.53368166 78.76913744 H 14 2 1 2.063995899394 108.27755890 324.97625661 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.929e-05 Time for diagonalization ... 0.011 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.016 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) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16475 ( 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 ... 16475 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 1030 Average number of shells per batch ... 76.21 (71.89%) Average number of basis functions per batch ... 183.26 (74.50%) Average number of large shells per batch ... 62.26 (81.71%) Average number of large basis fcns per batch ... 148.74 (81.16%) Maximum spatial batch extension ... 15.32, 14.74, 25.60 au Average spatial batch extension ... 0.49, 0.46, 0.53 au Time for grid setup = 0.056 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6198 ( 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 ... 6198 Total number of batches ... 108 Average number of points per batch ... 57 Average number of grid points per atom ... 387 Average number of shells per batch ... 79.00 (74.53%) Average number of basis functions per batch ... 190.47 (77.43%) Average number of large shells per batch ... 65.27 (82.62%) Average number of large basis fcns per batch ... 157.27 (82.57%) Maximum spatial batch extension ... 12.81, 13.77, 14.03 au Average spatial batch extension ... 0.64, 0.66, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7942 ( 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 ... 7942 Total number of batches ... 132 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 77.56 (73.17%) Average number of basis functions per batch ... 187.33 (76.15%) Average number of large shells per batch ... 64.17 (82.74%) Average number of large basis fcns per batch ... 154.17 (82.30%) Maximum spatial batch extension ... 14.00, 14.91, 14.90 au Average spatial batch extension ... 0.67, 0.67, 0.65 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14303 ( 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 ... 14303 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 894 Average number of shells per batch ... 77.13 (72.76%) Average number of basis functions per batch ... 185.97 (75.60%) Average number of large shells per batch ... 63.13 (81.85%) Average number of large basis fcns per batch ... 151.19 (81.30%) Maximum spatial batch extension ... 14.16, 14.49, 24.23 au Average spatial batch extension ... 0.52, 0.50, 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) Time for X-Grid setup = 0.232 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 457 GEPOL Volume ... 808.8638 GEPOL Surface-area ... 473.7227 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 -234.1679571293 0.000000000000 0.00025407 0.00001070 0.0024485 0.004626529 1 -234.1680949701 -0.000137840778 0.00049361 0.00002140 0.0022274 0.004179907 2 -234.1683207115 -0.000225741403 0.00079151 0.00003404 0.0017834 0.003346769 3 -234.1685786687 -0.000257957179 0.00118998 0.00005109 0.0010682 0.002007415 *** 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 -234.16872399 -0.0001453215 0.000019 0.000019 0.000015 0.000000 *** Restarting incremental Fock matrix formation *** 5 -234.16872399 -0.0000000040 0.000014 0.000059 0.000017 0.000000 6 -234.16872399 0.0000000049 0.000028 0.000041 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64635 ( 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 ... 64635 Total number of batches ... 1020 Average number of points per batch ... 63 Average number of grid points per atom ... 4040 Average number of shells per batch ... 71.19 (67.16%) Average number of basis functions per batch ... 170.50 (69.31%) Average number of large shells per batch ... 57.43 (80.66%) Average number of large basis fcns per batch ... 136.51 (80.07%) Maximum spatial batch extension ... 14.57, 20.54, 15.82 au Average spatial batch extension ... 0.32, 0.35, 0.33 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000751880 Integrated number of electrons ... 45.999967445 Previous integrated no of electrons ... 45.996099812 Old exchange energy = -4.028746962 Eh New exchange energy = -4.028761970 Eh Exchange energy change after final integration = -0.000015009 Eh Total energy after final integration = -234.169490881 Eh Final COS-X integration done in = 1.988 sec Total Energy : -234.16949088 Eh -6372.07580 eV Last Energy change ... -3.1824e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.6762e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.169490881324 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000565380 0.000166256 0.000208434 2 C : 0.000161648 0.000073102 0.000470722 3 H : 0.000259690 -0.000603806 0.000037970 4 C : 0.000259179 -0.000836305 0.000030417 5 H : 0.000224812 0.000092059 -0.000574985 6 C : 0.000344317 0.000705166 0.000818559 7 H : 0.000213555 0.000213710 -0.000154522 8 C : -0.000850091 -0.001533330 -0.000904014 9 H : 0.000266522 0.001279756 0.000633080 10 H : 0.000013411 -0.000041344 0.000233365 11 C : -0.001183066 0.001489117 0.000233310 12 H : 0.000137445 -0.000212565 0.000502919 13 H : 0.000895127 0.000546196 -0.000208064 14 C : -0.001770091 -0.001079141 -0.000512343 15 H : -0.000138687 -0.000265579 0.000343733 16 H : 0.000921912 -0.000671184 -0.000159160 Difference to translation invariance: : -0.0008096972 -0.0006778906 0.0009994215 Norm of the cartesian gradient ... 0.0045735850 RMS gradient ... 0.0006601401 MAX gradient ... 0.0017700909 ------- TIMINGS ------- Total SCF gradient time ... 4.550 sec One electron gradient .... 0.043 sec ( 0.9%) Prescreening matrices .... 0.087 sec ( 1.9%) RI-J Coulomb gradient .... 0.417 sec ( 9.2%) COSX gradient .... 2.044 sec ( 44.9%) XC gradient .... 1.355 sec ( 29.8%) CPCM gradient .... 0.240 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.008 sec ( 0.2%) Potential .... 0.232 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.169490881 Eh Current gradient norm .... 0.004573585 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 .... 0.982741113 Lowest eigenvalues of augmented Hessian: -0.000239172 0.005047582 0.020357286 0.020836969 0.023361061 Length of the computed step .... 0.188234956 The final length of the internal step .... 0.188234956 Converting the step to cartesian space: Initial RMS(Int)= 0.0199528654 Transforming coordinates: Iter 0: RMS(Cart)= 0.0312835377 RMS(Int)= 0.0199110121 Iter 1: RMS(Cart)= 0.0004590527 RMS(Int)= 0.0002660615 Iter 2: RMS(Cart)= 0.0000113889 RMS(Int)= 0.0000088976 Iter 3: RMS(Cart)= 0.0000003603 RMS(Int)= 0.0000002458 Iter 4: RMS(Cart)= 0.0000000098 RMS(Int)= 0.0000000087 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003879105 0.0000050000 NO RMS gradient 0.0003581544 0.0001000000 NO MAX gradient 0.0019420745 0.0003000000 NO RMS step 0.0199528654 0.0020000000 NO MAX step 0.0506612975 0.0040000000 NO ........................................................ Max(Bonds) 0.0056 Max(Angles) 0.50 Max(Dihed) 2.90 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0927 0.000027 -0.0000 1.0927 2. B(H 2,C 1) 1.0982 0.000085 -0.0002 1.0981 3. B(C 3,C 1) 1.4886 -0.000230 0.0009 1.4895 4. B(H 4,C 3) 1.0861 -0.000306 -0.0004 1.0857 5. B(C 5,C 3) 1.3293 0.000884 -0.0001 1.3292 6. B(H 6,C 5) 1.0860 -0.000049 -0.0002 1.0859 7. B(C 7,C 5) 1.4877 -0.000728 0.0006 1.4883 8. B(H 8,C 7) 1.0974 -0.000238 0.0004 1.0979 9. B(H 9,C 7) 1.0930 0.000074 -0.0002 1.0928 10. B(C 10,C 7) 1.5294 -0.000253 -0.0043 1.5251 11. B(H 11,C 10) 1.0925 -0.000009 0.0004 1.0928 12. B(H 12,C 10) 1.0922 -0.000104 0.0004 1.0925 13. B(C 13,C 10) 1.5403 0.001942 -0.0056 1.5347 14. B(C 13,C 1) 1.5297 -0.000536 -0.0017 1.5281 15. B(H 14,C 13) 1.0920 -0.000078 0.0004 1.0925 16. B(H 15,C 13) 1.0922 -0.000003 0.0001 1.0923 17. A(H 0,C 1,H 2) 105.39 -0.000078 0.10 105.49 18. A(H 0,C 1,C 3) 110.05 -0.000228 0.08 110.13 19. A(H 2,C 1,C 13) 109.24 -0.000292 0.12 109.36 20. A(H 0,C 1,C 13) 109.80 0.000421 -0.05 109.75 21. A(C 3,C 1,C 13) 113.26 -0.000151 -0.42 112.84 22. A(H 2,C 1,C 3) 108.80 0.000330 0.22 109.01 23. A(C 1,C 3,H 4) 118.43 -0.000341 0.16 118.59 24. A(C 1,C 3,C 5) 121.18 0.000483 -0.41 120.78 25. A(H 4,C 3,C 5) 120.35 -0.000143 0.27 120.61 26. A(C 3,C 5,H 6) 120.51 0.000349 0.13 120.64 27. A(H 6,C 5,C 7) 118.60 -0.000315 0.38 118.98 28. A(C 3,C 5,C 7) 120.86 -0.000040 -0.50 120.36 29. A(H 8,C 7,C 10) 109.92 0.000344 -0.36 109.55 30. A(C 5,C 7,C 10) 113.06 -0.000134 -0.20 112.86 31. A(H 8,C 7,H 9) 104.99 -0.000412 0.05 105.04 32. A(H 9,C 7,C 10) 109.14 -0.000121 0.24 109.38 33. A(C 5,C 7,H 9) 110.37 0.000137 0.33 110.70 34. A(C 5,C 7,H 8) 109.05 0.000170 -0.06 109.00 35. A(H 12,C 10,C 13) 108.78 0.000199 0.10 108.88 36. A(H 11,C 10,C 13) 109.94 -0.000020 -0.09 109.84 37. A(C 7,C 10,C 13) 115.74 0.000171 -0.27 115.47 38. A(H 11,C 10,H 12) 105.40 -0.000376 -0.18 105.22 39. A(C 7,C 10,H 12) 107.67 -0.000105 0.33 108.00 40. A(C 7,C 10,H 11) 108.80 0.000075 0.10 108.90 41. A(H 14,C 13,H 15) 105.28 -0.000435 -0.20 105.08 42. A(C 10,C 13,H 15) 108.67 -0.000072 0.06 108.73 43. A(C 1,C 13,H 15) 108.28 0.000468 0.28 108.56 44. A(C 10,C 13,H 14) 110.08 0.000340 -0.18 109.90 45. A(C 1,C 13,H 14) 108.53 -0.000099 0.24 108.77 46. A(C 1,C 13,C 10) 115.50 -0.000223 -0.21 115.29 47. D(C 5,C 3,C 1,H 2) -85.74 -0.000030 1.80 -83.94 48. D(C 5,C 3,C 1,C 13) 35.94 -0.000266 1.84 37.78 49. D(H 4,C 3,C 1,H 0) -23.05 -0.000018 2.06 -20.99 50. D(H 4,C 3,C 1,H 2) 91.95 -0.000051 2.33 94.29 51. D(H 4,C 3,C 1,C 13) -146.37 -0.000287 2.37 -144.00 52. D(C 5,C 3,C 1,H 0) 159.26 0.000003 1.53 160.79 53. D(H 6,C 5,C 3,C 1) 178.10 0.000191 0.47 178.57 54. D(C 7,C 5,C 3,H 4) -177.34 0.000416 -0.70 -178.04 55. D(C 7,C 5,C 3,C 1) 0.30 0.000390 -0.16 0.14 56. D(H 6,C 5,C 3,H 4) 0.45 0.000216 -0.07 0.38 57. D(H 9,C 7,C 5,H 6) 22.97 0.000197 -2.69 20.28 58. D(H 9,C 7,C 5,C 3) -159.19 0.000016 -2.08 -161.27 59. D(C 10,C 7,C 5,C 3) -36.63 -0.000135 -1.66 -38.29 60. D(H 8,C 7,C 5,H 6) -91.88 0.000520 -2.90 -94.78 61. D(H 8,C 7,C 5,C 3) 85.96 0.000339 -2.29 83.67 62. D(C 10,C 7,C 5,H 6) 145.53 0.000047 -2.27 143.25 63. D(C 13,C 10,C 7,H 9) 158.06 -0.000115 2.17 160.23 64. D(C 13,C 10,C 7,H 8) -87.29 -0.000487 2.16 -85.13 65. D(H 12,C 10,C 7,H 9) 36.14 -0.000408 1.94 38.09 66. D(H 12,C 10,C 7,C 5) -87.10 -0.000404 1.47 -85.63 67. D(H 11,C 10,C 7,H 9) -77.61 0.000047 1.93 -75.68 68. D(C 13,C 10,C 7,C 5) 34.82 -0.000110 1.70 36.52 69. D(H 11,C 10,C 7,H 8) 37.04 -0.000326 1.92 38.96 70. D(H 11,C 10,C 7,C 5) 159.15 0.000052 1.46 160.61 71. D(H 12,C 10,C 7,H 8) 150.79 -0.000781 1.93 152.72 72. D(H 14,C 13,C 1,H 2) -36.34 0.000110 -1.57 -37.92 73. D(H 14,C 13,C 1,H 0) 78.77 0.000086 -1.41 77.36 74. D(C 10,C 13,C 1,C 3) -33.65 0.000206 -1.83 -35.48 75. D(C 10,C 13,C 1,H 2) 87.78 0.000318 -1.77 86.02 76. D(H 14,C 13,C 1,C 3) -157.77 -0.000002 -1.64 -159.41 77. D(C 10,C 13,C 1,H 0) -157.10 0.000294 -1.61 -158.71 78. D(H 15,C 13,C 10,H 11) 113.73 -0.000466 -0.04 113.69 79. D(H 15,C 13,C 10,C 7) -122.53 -0.000251 -0.17 -122.70 80. D(H 14,C 13,C 10,H 12) -116.02 0.000258 0.49 -115.54 81. D(H 14,C 13,C 10,H 11) -1.09 -0.000090 0.27 -0.82 82. D(H 14,C 13,C 10,C 7) 122.65 0.000125 0.13 122.79 83. D(C 1,C 13,C 10,H 12) 120.66 0.000283 0.47 121.12 84. D(C 1,C 13,C 10,H 11) -124.40 -0.000065 0.25 -124.15 85. D(C 1,C 13,C 10,C 7) -0.66 0.000149 0.11 -0.55 86. D(H 15,C 13,C 1,C 3) 88.43 0.000318 -1.67 86.77 87. D(H 15,C 13,C 1,H 2) -150.14 0.000430 -1.60 -151.74 88. D(H 15,C 13,C 10,H 12) -1.21 -0.000117 0.18 -1.03 89. D(H 15,C 13,C 1,H 0) -35.02 0.000406 -1.44 -36.46 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.361128 -0.815908 -0.408896 C -0.010114 0.189698 -0.652735 H 0.201842 0.173041 -1.730009 C -1.083815 1.186836 -0.385044 H -2.112789 0.843394 -0.340844 C -0.793144 2.475698 -0.238933 H -1.579330 3.204679 -0.066890 C 0.615386 2.944773 -0.344210 H 0.864669 3.092552 -1.403127 H 0.730170 3.930067 0.114252 C 1.610453 1.975042 0.284372 H 2.606668 2.181685 -0.114572 H 1.676080 2.202203 1.351027 C 1.278524 0.486540 0.112936 H 2.107390 -0.025038 -0.381816 H 1.209938 0.026239 1.101179 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.682433 -1.541842 -0.772701 1 C 6.0000 0 12.011 -0.019113 0.358476 -1.233490 2 H 1.0000 0 1.008 0.381426 0.327000 -3.269244 3 C 6.0000 0 12.011 -2.048113 2.242794 -0.727627 4 H 1.0000 0 1.008 -3.992592 1.593784 -0.644102 5 C 6.0000 0 12.011 -1.498825 4.678392 -0.451519 6 H 1.0000 0 1.008 -2.984501 6.055965 -0.126404 7 C 6.0000 0 12.011 1.162911 5.564814 -0.650462 8 H 1.0000 0 1.008 1.633988 5.844077 -2.651525 9 H 1.0000 0 1.008 1.379821 7.426751 0.215906 10 C 6.0000 0 12.011 3.043315 3.732288 0.537384 11 H 1.0000 0 1.008 4.925889 4.122788 -0.216509 12 H 1.0000 0 1.008 3.167332 4.161561 2.553070 13 C 6.0000 0 12.011 2.416061 0.919427 0.213418 14 H 1.0000 0 1.008 3.982390 -0.047315 -0.721529 15 H 1.0000 0 1.008 2.286451 0.049584 2.080927 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092662022293 0.00000000 0.00000000 H 2 1 0 1.098054269484 105.48503112 0.00000000 C 2 1 3 1.489555715188 110.14634924 117.48563103 H 4 2 1 1.085676283296 118.60221688 339.01354275 C 4 2 1 1.329287263865 120.74354148 160.79835459 H 6 4 2 1.085863390367 120.66498203 178.56365826 C 6 4 2 1.488311076792 120.31527628 0.14496595 H 8 6 4 1.097855195924 108.99850129 83.65734614 H 8 6 4 1.092780018456 110.72627525 198.72276690 C 8 6 4 1.525008578674 112.82715125 321.69733403 H 11 8 6 1.092841245936 108.91111172 160.59509874 H 11 8 6 1.092548436797 108.02279035 274.36530039 C 2 1 3 1.528056344971 109.74756411 242.27576708 H 14 2 1 1.092478989542 108.78013668 77.36296982 H 14 2 1 1.092339771988 108.57305063 323.53467326 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064831979070 0.00000000 0.00000000 H 2 1 0 2.075021849508 105.48503112 0.00000000 C 2 1 3 2.814852362923 110.14634924 117.48563103 H 4 2 1 2.051630845524 118.60221688 339.01354275 C 4 2 1 2.511988882014 120.74354148 160.79835459 H 6 4 2 2.051984426644 120.66498203 178.56365826 C 6 4 2 2.812500337219 120.31527628 0.14496595 H 8 6 4 2.074645654998 108.99850129 83.65734614 H 8 6 4 2.065054959504 110.72627525 198.72276690 C 8 6 4 2.881848565574 112.82715125 321.69733403 H 11 8 6 2.065170662673 108.91111172 160.59509874 H 11 8 6 2.064617333591 108.02279035 274.36530039 C 2 1 3 2.887608009196 109.74756411 242.27576708 H 14 2 1 2.064486097298 108.78013668 77.36296982 H 14 2 1 2.064223014246 108.57305063 323.53467326 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.656e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.016 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) ... 17876 ( 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 ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 1029 Average number of shells per batch ... 76.74 (72.39%) Average number of basis functions per batch ... 184.38 (74.95%) Average number of large shells per batch ... 62.71 (81.72%) Average number of large basis fcns per batch ... 150.59 (81.67%) Maximum spatial batch extension ... 15.32, 15.15, 25.60 au Average spatial batch extension ... 0.48, 0.46, 0.51 au Time for grid setup = 0.056 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6198 ( 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 ... 6198 Total number of batches ... 108 Average number of points per batch ... 57 Average number of grid points per atom ... 387 Average number of shells per batch ... 79.20 (74.72%) Average number of basis functions per batch ... 190.80 (77.56%) Average number of large shells per batch ... 65.40 (82.58%) Average number of large basis fcns per batch ... 157.27 (82.42%) Maximum spatial batch extension ... 12.81, 13.76, 14.14 au Average spatial batch extension ... 0.64, 0.66, 0.70 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7943 ( 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 ... 7943 Total number of batches ... 132 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 77.78 (73.38%) Average number of basis functions per batch ... 188.11 (76.47%) Average number of large shells per batch ... 64.11 (82.43%) Average number of large basis fcns per batch ... 153.78 (81.75%) Maximum spatial batch extension ... 13.94, 14.91, 14.85 au Average spatial batch extension ... 0.67, 0.67, 0.68 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14300 ( 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 ... 14300 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 894 Average number of shells per batch ... 77.29 (72.92%) Average number of basis functions per batch ... 186.13 (75.66%) Average number of large shells per batch ... 63.16 (81.72%) Average number of large basis fcns per batch ... 150.71 (80.97%) Maximum spatial batch extension ... 14.16, 14.47, 24.23 au Average spatial batch extension ... 0.51, 0.50, 0.57 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 = 0.266 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 452 GEPOL Volume ... 807.9748 GEPOL Surface-area ... 473.3297 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 -234.1684196786 0.000000000000 0.00030067 0.00001139 0.0023134 0.004487968 1 -234.1685500194 -0.000130340860 0.00052048 0.00002275 0.0021048 0.004055239 2 -234.1687636276 -0.000213608137 0.00080703 0.00003627 0.0016859 0.003246627 3 -234.1690077014 -0.000244073864 0.00123303 0.00005452 0.0010088 0.001947432 *** 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 -234.16914518 -0.0001374809 0.000022 0.000022 0.000014 0.000000 *** Restarting incremental Fock matrix formation *** 5 -234.16914517 0.0000000083 0.000012 0.000053 0.000014 0.000000 6 -234.16914517 0.0000000048 0.000025 0.000037 0.000010 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64629 ( 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 ... 64629 Total number of batches ... 1018 Average number of points per batch ... 63 Average number of grid points per atom ... 4039 Average number of shells per batch ... 71.26 (67.23%) Average number of basis functions per batch ... 170.78 (69.42%) Average number of large shells per batch ... 57.55 (80.76%) Average number of large basis fcns per batch ... 136.81 (80.11%) Maximum spatial batch extension ... 14.59, 20.31, 22.00 au Average spatial batch extension ... 0.33, 0.34, 0.34 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000603227 Integrated number of electrons ... 45.999922366 Previous integrated no of electrons ... 45.996778627 Old exchange energy = -4.029218335 Eh New exchange energy = -4.029229040 Eh Exchange energy change after final integration = -0.000010705 Eh Total energy after final integration = -234.169759105 Eh Final COS-X integration done in = 1.995 sec Total Energy : -234.16975911 Eh -6372.08310 eV Last Energy change ... -4.0409e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8684e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.169759105429 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000446931 0.000133053 0.000318799 2 C : 0.001119484 0.000593122 -0.000206142 3 H : 0.000074232 -0.000777666 0.000053665 4 C : 0.000024317 -0.000422265 0.000142549 5 H : 0.000424489 -0.000021285 -0.000388718 6 C : 0.000183432 0.000801967 0.000269554 7 H : 0.000103379 0.000058793 -0.000068134 8 C : 0.000074137 -0.002906913 0.000652896 9 H : 0.000392528 0.001028766 0.000508467 10 H : 0.000236732 0.000009820 0.000005681 11 C : -0.003478169 0.000488549 -0.001089924 12 H : 0.000314192 -0.000510849 0.000666148 13 H : 0.001287805 0.000245883 -0.000117675 14 C : -0.002929210 0.001108465 -0.000518250 15 H : 0.000312018 -0.000003307 0.000661755 16 H : 0.001570274 -0.000478637 -0.000044266 Difference to translation invariance: : -0.0007372916 -0.0006525041 0.0008464051 Norm of the cartesian gradient ... 0.0066074310 RMS gradient ... 0.0009537005 MAX gradient ... 0.0034781691 ------- TIMINGS ------- Total SCF gradient time ... 4.476 sec One electron gradient .... 0.049 sec ( 1.1%) Prescreening matrices .... 0.087 sec ( 2.0%) RI-J Coulomb gradient .... 0.387 sec ( 8.6%) COSX gradient .... 2.071 sec ( 46.3%) XC gradient .... 1.278 sec ( 28.5%) CPCM gradient .... 0.236 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.229 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.169759105 Eh Current gradient norm .... 0.006607431 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 .... 0.966572402 Lowest eigenvalues of augmented Hessian: -0.000263923 0.002678000 0.019985934 0.020699811 0.023215958 Length of the computed step .... 0.265260854 The final length of the internal step .... 0.265260854 Converting the step to cartesian space: Initial RMS(Int)= 0.0281175943 Transforming coordinates: Iter 0: RMS(Cart)= 0.0438167569 RMS(Int)= 0.0280281289 Iter 1: RMS(Cart)= 0.0008971936 RMS(Int)= 0.0005177883 Iter 2: RMS(Cart)= 0.0000304992 RMS(Int)= 0.0000236254 Iter 3: RMS(Cart)= 0.0000013375 RMS(Int)= 0.0000009152 Iter 4: RMS(Cart)= 0.0000000502 RMS(Int)= 0.0000000441 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002682241 0.0000050000 NO RMS gradient 0.0004116124 0.0001000000 NO MAX gradient 0.0020618822 0.0003000000 NO RMS step 0.0281175943 0.0020000000 NO MAX step 0.0654501008 0.0040000000 NO ........................................................ Max(Bonds) 0.0051 Max(Angles) 0.62 Max(Dihed) 3.75 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,H 0) 1.0927 0.000044 -0.0001 1.0925 2. B(H 2,C 1) 1.0981 0.000006 -0.0001 1.0979 3. B(C 3,C 1) 1.4896 -0.000175 0.0009 1.4905 4. B(H 4,C 3) 1.0857 -0.000460 -0.0000 1.0856 5. B(C 5,C 3) 1.3293 0.000439 -0.0002 1.3291 6. B(H 6,C 5) 1.0859 -0.000058 -0.0001 1.0857 7. B(C 7,C 5) 1.4883 -0.000695 0.0015 1.4898 8. B(H 8,C 7) 1.0979 -0.000179 0.0005 1.0984 9. B(H 9,C 7) 1.0928 0.000044 -0.0004 1.0924 10. B(C 10,C 7) 1.5250 -0.002062 -0.0020 1.5230 11. B(H 11,C 10) 1.0928 0.000040 0.0002 1.0931 12. B(H 12,C 10) 1.0925 -0.000059 0.0003 1.0929 13. B(C 13,C 10) 1.5347 -0.000951 -0.0051 1.5296 14. B(C 13,C 1) 1.5281 -0.001073 -0.0004 1.5276 15. B(H 14,C 13) 1.0925 -0.000007 0.0003 1.0928 16. B(H 15,C 13) 1.0923 -0.000022 0.0001 1.0924 17. A(H 0,C 1,H 2) 105.49 -0.000144 0.18 105.66 18. A(H 0,C 1,C 3) 110.15 -0.000166 0.27 110.42 19. A(H 2,C 1,C 13) 109.38 -0.000064 0.09 109.47 20. A(H 0,C 1,C 13) 109.75 0.000338 -0.04 109.71 21. A(C 3,C 1,C 13) 112.82 -0.000346 -0.53 112.29 22. A(H 2,C 1,C 3) 109.00 0.000397 0.08 109.08 23. A(C 1,C 3,H 4) 118.60 -0.000319 0.31 118.91 24. A(C 1,C 3,C 5) 120.74 0.000175 -0.62 120.12 25. A(H 4,C 3,C 5) 120.63 0.000146 0.32 120.95 26. A(C 3,C 5,H 6) 120.66 0.000400 0.15 120.81 27. A(H 6,C 5,C 7) 119.00 0.000106 0.45 119.45 28. A(C 3,C 5,C 7) 120.32 -0.000505 -0.57 119.74 29. A(H 8,C 7,C 10) 109.57 0.000058 -0.41 109.16 30. A(C 5,C 7,C 10) 112.83 0.000147 -0.37 112.46 31. A(H 8,C 7,H 9) 105.04 -0.000368 0.30 105.33 32. A(H 9,C 7,C 10) 109.38 -0.000207 0.33 109.71 33. A(C 5,C 7,H 9) 110.73 0.000160 0.32 111.05 34. A(C 5,C 7,H 8) 109.00 0.000175 -0.14 108.86 35. A(H 12,C 10,C 13) 108.89 0.000020 0.05 108.94 36. A(H 11,C 10,C 13) 109.86 -0.000485 0.05 109.91 37. A(C 7,C 10,C 13) 115.44 0.000520 -0.48 114.96 38. A(H 11,C 10,H 12) 105.21 -0.000430 0.12 105.33 39. A(C 7,C 10,H 12) 108.02 0.000057 0.25 108.27 40. A(C 7,C 10,H 11) 108.91 0.000238 0.06 108.97 41. A(H 14,C 13,H 15) 105.07 -0.000534 0.12 105.19 42. A(C 10,C 13,H 15) 108.74 -0.000397 0.10 108.83 43. A(C 1,C 13,H 15) 108.57 0.000865 0.00 108.58 44. A(C 10,C 13,H 14) 109.92 -0.000148 -0.05 109.87 45. A(C 1,C 13,H 14) 108.78 0.000114 0.23 109.01 46. A(C 1,C 13,C 10) 115.26 0.000053 -0.37 114.90 47. D(C 5,C 3,C 1,H 2) -83.92 -0.000223 2.80 -81.11 48. D(C 5,C 3,C 1,C 13) 37.79 -0.000253 2.63 40.42 49. D(H 4,C 3,C 1,H 0) -20.99 -0.000113 2.94 -18.04 50. D(H 4,C 3,C 1,H 2) 94.30 -0.000153 3.34 97.64 51. D(H 4,C 3,C 1,C 13) -144.00 -0.000183 3.17 -140.82 52. D(C 5,C 3,C 1,H 0) 160.80 -0.000183 2.40 163.20 53. D(H 6,C 5,C 3,C 1) 178.56 0.000129 0.35 178.92 54. D(C 7,C 5,C 3,H 4) -178.03 0.000041 -0.86 -178.90 55. D(C 7,C 5,C 3,C 1) 0.14 0.000104 -0.31 -0.17 56. D(H 6,C 5,C 3,H 4) 0.38 0.000066 -0.20 0.19 57. D(H 9,C 7,C 5,H 6) 20.28 0.000048 -3.29 16.98 58. D(H 9,C 7,C 5,C 3) -161.28 0.000077 -2.64 -163.92 59. D(C 10,C 7,C 5,C 3) -38.30 0.000032 -2.24 -40.54 60. D(H 8,C 7,C 5,H 6) -94.79 0.000300 -3.75 -98.54 61. D(H 8,C 7,C 5,C 3) 83.66 0.000329 -3.10 80.56 62. D(C 10,C 7,C 5,H 6) 143.25 0.000003 -2.89 140.36 63. D(C 13,C 10,C 7,H 9) 160.21 0.000207 2.71 162.92 64. D(C 13,C 10,C 7,H 8) -85.15 -0.000315 3.02 -82.12 65. D(H 12,C 10,C 7,H 9) 38.09 -0.000219 2.77 40.85 66. D(H 12,C 10,C 7,C 5) -85.63 -0.000375 2.36 -83.27 67. D(H 11,C 10,C 7,H 9) -75.68 0.000136 2.47 -73.21 68. D(C 13,C 10,C 7,C 5) 36.49 0.000050 2.31 38.80 69. D(H 11,C 10,C 7,H 8) 38.96 -0.000386 2.78 41.74 70. D(H 11,C 10,C 7,C 5) 160.60 -0.000021 2.07 162.66 71. D(H 12,C 10,C 7,H 8) 152.73 -0.000740 3.08 155.81 72. D(H 14,C 13,C 1,H 2) -37.91 0.000267 -2.56 -40.47 73. D(H 14,C 13,C 1,H 0) 77.36 0.000247 -2.30 75.07 74. D(C 10,C 13,C 1,C 3) -35.46 -0.000027 -2.50 -37.96 75. D(C 10,C 13,C 1,H 2) 86.03 0.000202 -2.71 83.32 76. D(H 14,C 13,C 1,C 3) -159.40 0.000038 -2.36 -161.76 77. D(C 10,C 13,C 1,H 0) -158.69 0.000182 -2.44 -161.14 78. D(H 15,C 13,C 10,H 11) 113.70 -0.000936 0.47 114.18 79. D(H 15,C 13,C 10,C 7) -122.69 -0.000621 0.24 -122.45 80. D(H 14,C 13,C 10,H 12) -115.55 0.000766 0.13 -115.41 81. D(H 14,C 13,C 10,H 11) -0.81 -0.000000 0.32 -0.50 82. D(H 14,C 13,C 10,C 7) 122.79 0.000315 0.08 122.87 83. D(C 1,C 13,C 10,H 12) 121.11 0.000692 0.13 121.24 84. D(C 1,C 13,C 10,H 11) -124.16 -0.000074 0.32 -123.84 85. D(C 1,C 13,C 10,C 7) -0.55 0.000241 0.08 -0.47 86. D(H 15,C 13,C 1,C 3) 86.77 0.000157 -2.61 84.16 87. D(H 15,C 13,C 1,H 2) -151.74 0.000387 -2.82 -154.56 88. D(H 15,C 13,C 10,H 12) -1.03 -0.000169 0.29 -0.74 89. D(H 15,C 13,C 1,H 0) -36.47 0.000366 -2.55 -39.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.343004 -0.812460 -0.467797 C -0.002738 0.205563 -0.671397 H 0.218754 0.234651 -1.746375 C -1.084484 1.185768 -0.370218 H -2.107836 0.831591 -0.293161 C -0.793823 2.474520 -0.224975 H -1.574270 3.201746 -0.022761 C 0.617334 2.932340 -0.361078 H 0.858681 3.026575 -1.428483 H 0.746962 3.934505 0.053821 C 1.604237 1.973880 0.292272 H 2.606649 2.178816 -0.092359 H 1.651731 2.205021 1.359363 C 1.272635 0.490726 0.119704 H 2.110225 -0.024478 -0.356995 H 1.179748 0.032736 1.107128 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.648184 -1.535327 -0.884009 1 C 6.0000 0 12.011 -0.005175 0.388458 -1.268756 2 H 1.0000 0 1.008 0.413385 0.443426 -3.300171 3 C 6.0000 0 12.011 -2.049378 2.240777 -0.699611 4 H 1.0000 0 1.008 -3.983234 1.571479 -0.553995 5 C 6.0000 0 12.011 -1.500108 4.676165 -0.425140 6 H 1.0000 0 1.008 -2.974940 6.050424 -0.043011 7 C 6.0000 0 12.011 1.166593 5.541319 -0.682339 8 H 1.0000 0 1.008 1.622672 5.719398 -2.699441 9 H 1.0000 0 1.008 1.411553 7.435138 0.101707 10 C 6.0000 0 12.011 3.031569 3.730093 0.552315 11 H 1.0000 0 1.008 4.925853 4.117366 -0.174533 12 H 1.0000 0 1.008 3.121319 4.166885 2.568824 13 C 6.0000 0 12.011 2.404932 0.927337 0.226209 14 H 1.0000 0 1.008 3.987748 -0.046257 -0.674623 15 H 1.0000 0 1.008 2.229400 0.061863 2.092169 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092522269118 0.00000000 0.00000000 H 2 1 0 1.097945158838 105.66276525 0.00000000 C 2 1 3 1.490531612706 110.43161959 117.81775071 H 4 2 1 1.085646927753 118.94066133 341.95298497 C 4 2 1 1.329082592983 120.06826169 163.20122838 H 6 4 2 1.085747272660 120.83865295 178.91669384 C 6 4 2 1.489794248734 119.67930959 359.83735781 H 8 6 4 1.098399399412 108.86093157 80.54763958 H 8 6 4 1.092374165231 111.07747096 196.07885082 C 8 6 4 1.522987060442 112.40888666 319.45955652 H 11 8 6 1.093055388776 108.98490138 162.64791815 H 11 8 6 1.092869912221 108.29635446 276.72049591 C 2 1 3 1.527656900626 109.72145395 242.05475881 H 14 2 1 1.092810347075 109.02503937 75.06871852 H 14 2 1 1.092422717138 108.59240577 320.97844340 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064567883843 0.00000000 0.00000000 H 2 1 0 2.074815660269 105.66276525 0.00000000 C 2 1 3 2.816696541967 110.43161959 117.81775071 H 4 2 1 2.051575371586 118.94066133 341.95298497 C 4 2 1 2.511602110100 120.06826169 163.20122838 H 6 4 2 2.051764995979 120.83865295 178.91669384 C 6 4 2 2.815303125999 119.67930959 359.83735781 H 8 6 4 2.075674050553 108.86093157 80.54763958 H 8 6 4 2.064288008058 111.07747096 196.07885082 C 8 6 4 2.878028449742 112.40888666 319.45955652 H 11 8 6 2.065575333993 108.98490138 162.64791815 H 11 8 6 2.065224834100 108.29635446 276.72049591 C 2 1 3 2.886853168778 109.72145395 242.05475881 H 14 2 1 2.065112272288 109.02503937 75.06871852 H 14 2 1 2.064379757865 108.59240577 320.97844340 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.285e-05 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 ... 0.005 sec Total time needed ... 0.020 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) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16460 ( 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 ... 16460 Total number of batches ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 1029 Average number of shells per batch ... 77.12 (72.75%) Average number of basis functions per batch ... 185.53 (75.42%) Average number of large shells per batch ... 63.35 (82.15%) Average number of large basis fcns per batch ... 152.18 (82.02%) Maximum spatial batch extension ... 19.49, 16.92, 14.86 au Average spatial batch extension ... 0.49, 0.48, 0.48 au Time for grid setup = 0.056 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6192 ( 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 ... 6192 Total number of batches ... 107 Average number of points per batch ... 57 Average number of grid points per atom ... 387 Average number of shells per batch ... 78.87 (74.40%) Average number of basis functions per batch ... 190.73 (77.53%) Average number of large shells per batch ... 65.40 (82.92%) Average number of large basis fcns per batch ... 157.40 (82.52%) Maximum spatial batch extension ... 12.80, 13.73, 14.19 au Average spatial batch extension ... 0.67, 0.65, 0.70 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7941 ( 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 ... 7941 Total number of batches ... 131 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 78.72 (74.27%) Average number of basis functions per batch ... 190.50 (77.44%) Average number of large shells per batch ... 64.39 (81.79%) Average number of large basis fcns per batch ... 154.17 (80.93%) Maximum spatial batch extension ... 13.86, 14.91, 15.61 au Average spatial batch extension ... 0.63, 0.64, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14292 ( 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 ... 14292 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 893 Average number of shells per batch ... 77.55 (73.16%) Average number of basis functions per batch ... 187.10 (76.06%) Average number of large shells per batch ... 63.97 (82.49%) Average number of large basis fcns per batch ... 153.84 (82.22%) Maximum spatial batch extension ... 18.44, 16.11, 14.54 au Average spatial batch extension ... 0.52, 0.51, 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) Time for X-Grid setup = 0.230 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 451 GEPOL Volume ... 807.3343 GEPOL Surface-area ... 472.7230 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 -234.1682588377 0.000000000000 0.00054608 0.00001797 0.0031457 0.006291543 1 -234.1685130419 -0.000254204273 0.00086978 0.00003449 0.0028402 0.005685302 2 -234.1689296385 -0.000416596598 0.00138989 0.00005510 0.0022756 0.004551138 3 -234.1694057631 -0.000476124519 0.00210941 0.00008302 0.0013699 0.002730691 *** 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 -234.16967407 -0.0002683058 0.000047 0.000047 0.000022 0.000000 *** Restarting incremental Fock matrix formation *** 5 -234.16967409 -0.0000000174 0.000010 0.000045 0.000013 0.000000 6 -234.16967408 0.0000000092 0.000021 0.000035 0.000009 0.000000 7 -234.16967409 -0.0000000104 0.000004 0.000011 0.000003 0.000000 8 -234.16967409 -0.0000000042 0.000004 0.000006 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64603 ( 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 ... 64603 Total number of batches ... 1019 Average number of points per batch ... 63 Average number of grid points per atom ... 4038 Average number of shells per batch ... 71.04 (67.02%) Average number of basis functions per batch ... 169.89 (69.06%) Average number of large shells per batch ... 57.42 (80.83%) Average number of large basis fcns per batch ... 136.47 (80.33%) Maximum spatial batch extension ... 14.62, 13.80, 13.99 au Average spatial batch extension ... 0.33, 0.33, 0.32 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000375843 Integrated number of electrons ... 45.999824635 Previous integrated no of electrons ... 45.997799576 Old exchange energy = -4.029478944 Eh New exchange energy = -4.029483680 Eh Exchange energy change after final integration = -0.000004735 Eh Total energy after final integration = -234.170054670 Eh Final COS-X integration done in = 1.988 sec Total Energy : -234.17005467 Eh -6372.09114 eV Last Energy change ... -6.7587e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 18 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.170054670002 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000264800 0.000059025 0.000362062 2 C : 0.001730837 0.000898184 -0.000839236 3 H : -0.000227474 -0.000730507 0.000046609 4 C : -0.000134684 0.000314263 0.000319461 5 H : 0.000355355 -0.000154948 -0.000175975 6 C : -0.000161604 0.000367162 -0.000300077 7 H : -0.000098634 -0.000119702 -0.000083452 8 C : 0.001127786 -0.003113625 0.001808904 9 H : 0.000298693 0.000573995 0.000219946 10 H : 0.000254897 0.000004769 -0.000138776 11 C : -0.004463548 -0.000960013 -0.002002085 12 H : 0.000368978 -0.000695690 0.000660563 13 H : 0.001271225 -0.000209443 0.000081290 14 C : -0.002964893 0.003030272 -0.000301258 15 H : 0.000663758 0.000289079 0.000785890 16 H : 0.001658746 -0.000200068 0.000101060 Difference to translation invariance: : -0.0005853618 -0.0006472470 0.0005449271 Norm of the cartesian gradient ... 0.0083877800 RMS gradient ... 0.0012106718 MAX gradient ... 0.0044635484 ------- TIMINGS ------- Total SCF gradient time ... 4.425 sec One electron gradient .... 0.035 sec ( 0.8%) Prescreening matrices .... 0.087 sec ( 2.0%) RI-J Coulomb gradient .... 0.386 sec ( 8.7%) COSX gradient .... 2.019 sec ( 45.6%) XC gradient .... 1.343 sec ( 30.4%) CPCM gradient .... 0.234 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.228 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.170054670 Eh Current gradient norm .... 0.008387780 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 .... 0.963989441 Lowest eigenvalues of augmented Hessian: -0.000245187 0.001801964 0.019428871 0.020666492 0.023067124 Length of the computed step .... 0.275874925 The final length of the internal step .... 0.275874925 Converting the step to cartesian space: Initial RMS(Int)= 0.0292426836 Transforming coordinates: Iter 0: RMS(Cart)= 0.0450397740 RMS(Int)= 0.0291444808 Iter 1: RMS(Cart)= 0.0009525764 RMS(Int)= 0.0005545476 Iter 2: RMS(Cart)= 0.0000333991 RMS(Int)= 0.0000261500 Iter 3: RMS(Cart)= 0.0000015045 RMS(Int)= 0.0000010455 Iter 4: RMS(Cart)= 0.0000000587 RMS(Int)= 0.0000000523 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002955646 0.0000050000 NO RMS gradient 0.0006097152 0.0001000000 NO MAX gradient 0.0036088812 0.0003000000 NO RMS step 0.0292426836 0.0020000000 NO MAX step 0.0636124191 0.0040000000 NO ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.67 Max(Dihed) 3.64 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,H 0) 1.0925 0.000059 -0.0003 1.0923 2. B(H 2,C 1) 1.0979 -0.000107 0.0001 1.0981 3. B(C 3,C 1) 1.4905 -0.000042 0.0005 1.4910 4. B(H 4,C 3) 1.0856 -0.000335 0.0002 1.0859 5. B(C 5,C 3) 1.3291 -0.000349 -0.0000 1.3290 6. B(H 6,C 5) 1.0857 -0.000026 -0.0001 1.0857 7. B(C 7,C 5) 1.4898 -0.000274 0.0016 1.4914 8. B(H 8,C 7) 1.0984 -0.000029 0.0004 1.0988 9. B(H 9,C 7) 1.0924 -0.000004 -0.0004 1.0919 10. B(C 10,C 7) 1.5230 -0.002821 0.0016 1.5246 11. B(H 11,C 10) 1.0931 0.000061 -0.0000 1.0930 12. B(H 12,C 10) 1.0929 0.000024 0.0001 1.0930 13. B(C 13,C 10) 1.5295 -0.003609 -0.0014 1.5282 14. B(C 13,C 1) 1.5277 -0.001086 0.0010 1.5287 15. B(H 14,C 13) 1.0928 0.000067 0.0001 1.0929 16. B(H 15,C 13) 1.0924 -0.000033 0.0000 1.0925 17. A(H 0,C 1,H 2) 105.66 -0.000160 0.22 105.88 18. A(H 0,C 1,C 3) 110.43 -0.000109 0.40 110.83 19. A(H 2,C 1,C 13) 109.49 0.000228 -0.07 109.42 20. A(H 0,C 1,C 13) 109.72 0.000171 0.06 109.78 21. A(C 3,C 1,C 13) 112.24 -0.000375 -0.51 111.73 22. A(H 2,C 1,C 3) 109.08 0.000263 -0.06 109.02 23. A(C 1,C 3,H 4) 118.94 -0.000184 0.38 119.32 24. A(C 1,C 3,C 5) 120.07 -0.000182 -0.67 119.40 25. A(H 4,C 3,C 5) 120.98 0.000368 0.28 121.26 26. A(C 3,C 5,H 6) 120.84 0.000259 0.15 120.99 27. A(H 6,C 5,C 7) 119.48 0.000483 0.36 119.83 28. A(C 3,C 5,C 7) 119.68 -0.000739 -0.51 119.17 29. A(H 8,C 7,C 10) 109.18 -0.000137 -0.33 108.85 30. A(C 5,C 7,C 10) 112.41 0.000331 -0.49 111.92 31. A(H 8,C 7,H 9) 105.33 -0.000228 0.46 105.78 32. A(H 9,C 7,C 10) 109.73 -0.000152 0.31 110.03 33. A(C 5,C 7,H 9) 111.08 0.000067 0.23 111.31 34. A(C 5,C 7,H 8) 108.86 0.000080 -0.13 108.73 35. A(H 12,C 10,C 13) 108.95 -0.000213 0.03 108.97 36. A(H 11,C 10,C 13) 109.93 -0.000769 0.24 110.17 37. A(C 7,C 10,C 13) 114.92 0.000652 -0.59 114.33 38. A(H 11,C 10,H 12) 105.31 -0.000357 0.39 105.70 39. A(C 7,C 10,H 12) 108.30 0.000276 0.03 108.33 40. A(C 7,C 10,H 11) 108.98 0.000337 -0.02 108.97 41. A(H 14,C 13,H 15) 105.18 -0.000457 0.42 105.60 42. A(C 10,C 13,H 15) 108.84 -0.000559 0.15 108.99 43. A(C 1,C 13,H 15) 108.59 0.000940 -0.31 108.28 44. A(C 10,C 13,H 14) 109.89 -0.000609 0.18 110.07 45. A(C 1,C 13,H 14) 109.03 0.000327 0.11 109.14 46. A(C 1,C 13,C 10) 114.86 0.000305 -0.48 114.39 47. D(C 5,C 3,C 1,H 2) -81.10 -0.000398 3.05 -78.05 48. D(C 5,C 3,C 1,C 13) 40.42 -0.000173 2.59 43.01 49. D(H 4,C 3,C 1,H 0) -18.05 -0.000182 3.11 -14.94 50. D(H 4,C 3,C 1,H 2) 97.65 -0.000284 3.56 101.21 51. D(H 4,C 3,C 1,C 13) -140.82 -0.000059 3.10 -137.73 52. D(C 5,C 3,C 1,H 0) 163.20 -0.000296 2.60 165.80 53. D(H 6,C 5,C 3,C 1) 178.92 0.000001 0.31 179.22 54. D(C 7,C 5,C 3,H 4) -178.89 -0.000333 -0.70 -179.59 55. D(C 7,C 5,C 3,C 1) -0.16 -0.000224 -0.18 -0.34 56. D(H 6,C 5,C 3,H 4) 0.19 -0.000109 -0.21 -0.02 57. D(H 9,C 7,C 5,H 6) 16.99 -0.000087 -3.04 13.95 58. D(H 9,C 7,C 5,C 3) -163.92 0.000132 -2.56 -166.48 59. D(C 10,C 7,C 5,C 3) -40.54 0.000226 -2.34 -42.88 60. D(H 8,C 7,C 5,H 6) -98.54 0.000103 -3.64 -102.19 61. D(H 8,C 7,C 5,C 3) 80.55 0.000323 -3.17 77.38 62. D(C 10,C 7,C 5,H 6) 140.37 0.000007 -2.82 137.55 63. D(C 13,C 10,C 7,H 9) 162.91 0.000380 2.48 165.38 64. D(C 13,C 10,C 7,H 8) -82.13 -0.000053 3.01 -79.12 65. D(H 12,C 10,C 7,H 9) 40.85 0.000003 2.82 43.67 66. D(H 12,C 10,C 7,C 5) -83.28 -0.000206 2.63 -80.65 67. D(H 11,C 10,C 7,H 9) -73.22 0.000104 2.35 -70.87 68. D(C 13,C 10,C 7,C 5) 38.77 0.000170 2.29 41.07 69. D(H 11,C 10,C 7,H 8) 41.74 -0.000328 2.88 44.62 70. D(H 11,C 10,C 7,C 5) 162.65 -0.000105 2.16 164.81 71. D(H 12,C 10,C 7,H 8) 155.81 -0.000429 3.35 159.16 72. D(H 14,C 13,C 1,H 2) -40.47 0.000338 -2.92 -43.39 73. D(H 14,C 13,C 1,H 0) 75.07 0.000371 -2.65 72.42 74. D(C 10,C 13,C 1,C 3) -37.95 -0.000230 -2.47 -40.42 75. D(C 10,C 13,C 1,H 2) 83.34 0.000014 -2.94 80.40 76. D(H 14,C 13,C 1,C 3) -161.75 0.000094 -2.45 -164.20 77. D(C 10,C 13,C 1,H 0) -161.12 0.000047 -2.67 -163.79 78. D(H 15,C 13,C 10,H 11) 114.19 -0.001109 0.94 115.12 79. D(H 15,C 13,C 10,C 7) -122.44 -0.000790 0.67 -121.77 80. D(H 14,C 13,C 10,H 12) -115.43 0.001043 -0.33 -115.76 81. D(H 14,C 13,C 10,H 11) -0.50 0.000076 0.27 -0.23 82. D(H 14,C 13,C 10,C 7) 122.87 0.000395 0.01 122.88 83. D(C 1,C 13,C 10,H 12) 121.23 0.000867 -0.28 120.94 84. D(C 1,C 13,C 10,H 11) -123.85 -0.000100 0.32 -123.52 85. D(C 1,C 13,C 10,C 7) -0.47 0.000220 0.06 -0.42 86. D(H 15,C 13,C 1,C 3) 84.16 -0.000034 -2.84 81.32 87. D(H 15,C 13,C 1,H 2) -154.56 0.000210 -3.31 -157.87 88. D(H 15,C 13,C 10,H 12) -0.74 -0.000142 0.33 -0.41 89. D(H 15,C 13,C 1,H 0) -39.02 0.000243 -3.04 -42.06 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.324448 -0.808134 -0.529967 C 0.004502 0.221253 -0.688648 H 0.236182 0.301038 -1.759033 C -1.084148 1.183686 -0.354162 H -2.101335 0.819705 -0.244960 C -0.792988 2.472424 -0.210118 H -1.566494 3.198356 0.021037 C 0.619199 2.920732 -0.379928 H 0.849951 2.960690 -1.453438 H 0.760734 3.937493 -0.007779 C 1.601477 1.973710 0.300213 H 2.608812 2.179910 -0.070550 H 1.624900 2.210328 1.367001 C 1.268715 0.492298 0.127048 H 2.111181 -0.030228 -0.332920 H 1.144560 0.038239 1.112894 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.613117 -1.527153 -1.001493 1 C 6.0000 0 12.011 0.008507 0.418107 -1.301355 2 H 1.0000 0 1.008 0.446320 0.568879 -3.324090 3 C 6.0000 0 12.011 -2.048742 2.236843 -0.669270 4 H 1.0000 0 1.008 -3.970948 1.549018 -0.462907 5 C 6.0000 0 12.011 -1.498530 4.672205 -0.397065 6 H 1.0000 0 1.008 -2.960245 6.044017 0.039755 7 C 6.0000 0 12.011 1.170116 5.519384 -0.717961 8 H 1.0000 0 1.008 1.606174 5.594894 -2.746601 9 H 1.0000 0 1.008 1.437580 7.440783 -0.014700 10 C 6.0000 0 12.011 3.026353 3.729772 0.567320 11 H 1.0000 0 1.008 4.929940 4.119434 -0.133321 12 H 1.0000 0 1.008 3.070617 4.176915 2.583257 13 C 6.0000 0 12.011 2.397524 0.930308 0.240087 14 H 1.0000 0 1.008 3.989554 -0.057123 -0.629128 15 H 1.0000 0 1.008 2.162905 0.072261 2.103065 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092256815853 0.00000000 0.00000000 H 2 1 0 1.098073782409 105.88056772 0.00000000 C 2 1 3 1.491078928636 110.84471286 118.08545734 H 4 2 1 1.085853354037 119.34967851 345.05741591 C 4 2 1 1.329048054688 119.35696054 165.79767577 H 6 4 2 1.085689139573 121.02098676 179.22810923 C 6 4 2 1.491337274695 119.11712279 359.66446791 H 8 6 4 1.098756997912 108.72621646 77.37499748 H 8 6 4 1.091938792482 111.33646983 193.51967132 C 8 6 4 1.524570075252 111.87461035 317.12437730 H 11 8 6 1.093026311058 108.98219368 164.79891732 H 11 8 6 1.092965182654 108.34656588 279.34569090 C 11 8 6 1.528168487519 114.28766082 41.04461951 H 14 11 8 1.092864513949 110.07979048 122.87514837 H 14 11 8 1.092463052583 108.98996184 238.23777142 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.064066249871 0.00000000 0.00000000 H 2 1 0 2.075058723592 105.88056772 0.00000000 C 2 1 3 2.817730819183 110.84471286 118.08545734 H 4 2 1 2.051965460729 119.34967851 345.05741591 C 4 2 1 2.511536842181 119.35696054 165.79767577 H 6 4 2 2.051655140366 121.02098676 179.22810923 C 6 4 2 2.818219022482 119.11712279 359.66446791 H 8 6 4 2.076349813784 108.72621646 77.37499748 H 8 6 4 2.063465272796 111.33646983 193.51967132 C 8 6 4 2.881019914199 111.87461035 317.12437730 H 11 8 6 2.065520385070 108.98219368 164.79891732 H 11 8 6 2.065404869127 108.34656588 279.34569090 C 11 8 6 2.887819927899 114.28766082 41.04461951 H 14 11 8 2.065214632844 110.07979048 122.87514837 H 14 11 8 2.064455980810 108.98996184 238.23777142 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.951e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.015 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16451 ( 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 ... 16451 Total number of batches ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 1028 Average number of shells per batch ... 76.88 (72.53%) Average number of basis functions per batch ... 184.88 (75.16%) Average number of large shells per batch ... 63.26 (82.29%) Average number of large basis fcns per batch ... 151.74 (82.07%) Maximum spatial batch extension ... 19.49, 16.57, 14.38 au Average spatial batch extension ... 0.47, 0.46, 0.46 au Time for grid setup = 0.058 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6185 ( 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 ... 6185 Total number of batches ... 106 Average number of points per batch ... 58 Average number of grid points per atom ... 387 Average number of shells per batch ... 78.73 (74.28%) Average number of basis functions per batch ... 190.33 (77.37%) Average number of large shells per batch ... 65.47 (83.15%) Average number of large basis fcns per batch ... 157.33 (82.66%) Maximum spatial batch extension ... 12.79, 13.69, 14.03 au Average spatial batch extension ... 0.67, 0.66, 0.72 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7937 ( 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 ... 7937 Total number of batches ... 131 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 79.00 (74.53%) Average number of basis functions per batch ... 191.33 (77.78%) Average number of large shells per batch ... 64.39 (81.50%) Average number of large basis fcns per batch ... 154.06 (80.52%) Maximum spatial batch extension ... 13.86, 14.91, 15.61 au Average spatial batch extension ... 0.63, 0.65, 0.68 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14288 ( 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 ... 14288 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 893 Average number of shells per batch ... 77.23 (72.85%) Average number of basis functions per batch ... 185.74 (75.50%) Average number of large shells per batch ... 63.32 (82.00%) Average number of large basis fcns per batch ... 151.77 (81.71%) Maximum spatial batch extension ... 18.44, 16.11, 14.20 au Average spatial batch extension ... 0.52, 0.52, 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) Time for X-Grid setup = 0.279 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 456 GEPOL Volume ... 807.3780 GEPOL Surface-area ... 472.4450 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 -234.1686331917 0.000000000000 0.00063933 0.00002032 0.0031272 0.006534668 1 -234.1689032655 -0.000270073772 0.00107409 0.00003702 0.0028128 0.005904863 2 -234.1693454419 -0.000442176427 0.00171092 0.00005955 0.0022553 0.004727344 3 -234.1698511974 -0.000505755540 0.00258982 0.00008993 0.0013549 0.002836776 *** 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 -234.17013633 -0.0002851347 0.000056 0.000056 0.000027 0.000001 *** Restarting incremental Fock matrix formation *** 5 -234.17013641 -0.0000000786 0.000010 0.000042 0.000019 0.000001 6 -234.17013640 0.0000000076 0.000020 0.000033 0.000009 0.000000 7 -234.17013642 -0.0000000128 0.000004 0.000010 0.000003 0.000000 8 -234.17013642 -0.0000000032 0.000004 0.000006 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64595 ( 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 ... 64595 Total number of batches ... 1019 Average number of points per batch ... 63 Average number of grid points per atom ... 4037 Average number of shells per batch ... 71.19 (67.16%) Average number of basis functions per batch ... 170.41 (69.27%) Average number of large shells per batch ... 57.43 (80.67%) Average number of large basis fcns per batch ... 136.48 (80.09%) Maximum spatial batch extension ... 13.97, 13.75, 14.05 au Average spatial batch extension ... 0.32, 0.33, 0.33 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000164657 Integrated number of electrons ... 45.999755171 Previous integrated no of electrons ... 45.998631991 Old exchange energy = -4.029344138 Eh New exchange energy = -4.029344664 Eh Exchange energy change after final integration = -0.000000526 Eh Total energy after final integration = -234.170301598 Eh Final COS-X integration done in = 2.033 sec Total Energy : -234.17030160 Eh -6372.09786 eV Last Energy change ... 3.8388e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4608e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 18 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.170301598381 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000093420 -0.000018072 0.000250547 2 C : 0.001603471 0.000765025 -0.000942852 3 H : -0.000411344 -0.000459792 -0.000005988 4 C : -0.000210007 0.000848939 0.000381499 5 H : 0.000111088 -0.000238500 -0.000020664 6 C : -0.000458830 -0.000199989 -0.000492432 7 H : -0.000260549 -0.000229981 -0.000123240 8 C : 0.001669260 -0.002039660 0.001731310 9 H : 0.000031768 0.000103772 -0.000030574 10 H : 0.000093296 -0.000008288 -0.000190914 11 C : -0.003460374 -0.001846545 -0.001844175 12 H : 0.000277875 -0.000553050 0.000502722 13 H : 0.000794422 -0.000546405 0.000255112 14 C : -0.001850434 0.003377226 -0.000062999 15 H : 0.000696459 0.000376260 0.000640844 16 H : 0.001047475 -0.000002214 0.000159624 Difference to translation invariance: : -0.0004198457 -0.0006712742 0.0002078192 Norm of the cartesian gradient ... 0.0073155988 RMS gradient ... 0.0010559157 MAX gradient ... 0.0034603739 ------- TIMINGS ------- Total SCF gradient time ... 4.563 sec One electron gradient .... 0.049 sec ( 1.1%) Prescreening matrices .... 0.088 sec ( 1.9%) RI-J Coulomb gradient .... 0.393 sec ( 8.6%) COSX gradient .... 2.074 sec ( 45.5%) XC gradient .... 1.351 sec ( 29.6%) CPCM gradient .... 0.284 sec ( 6.2%) A-Matrix (El+Nuc) .... 0.008 sec ( 0.2%) Potential .... 0.276 sec ( 6.0%) ------------------------------------------------------------------------------ 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 .... 16 Number of internal coordinates .... 89 Current Energy .... -234.170301598 Eh Current gradient norm .... 0.007315599 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 .... 0.990857943 Lowest eigenvalues of augmented Hessian: -0.000138442 0.001795908 0.018963198 0.020649142 0.022978752 Length of the computed step .... 0.136154093 The final length of the internal step .... 0.136154093 Converting the step to cartesian space: Initial RMS(Int)= 0.0144323049 Transforming coordinates: Iter 0: RMS(Cart)= 0.0212269797 RMS(Int)= 0.0144116870 Iter 1: RMS(Cart)= 0.0002159969 RMS(Int)= 0.0001332096 Iter 2: RMS(Cart)= 0.0000038666 RMS(Int)= 0.0000032064 Iter 3: RMS(Cart)= 0.0000000852 RMS(Int)= 0.0000000629 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002469284 0.0000050000 NO RMS gradient 0.0005918699 0.0001000000 NO MAX gradient 0.0042166439 0.0003000000 NO RMS step 0.0144323049 0.0020000000 NO MAX step 0.0330716957 0.0040000000 NO ........................................................ Max(Bonds) 0.0038 Max(Angles) 0.45 Max(Dihed) 1.89 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,H 0) 1.0923 0.000052 -0.0002 1.0920 2. B(H 2,C 1) 1.0981 -0.000136 0.0003 1.0983 3. B(C 3,C 1) 1.4911 0.000113 -0.0003 1.4908 4. B(H 4,C 3) 1.0859 -0.000053 0.0002 1.0860 5. B(C 5,C 3) 1.3290 -0.000890 0.0003 1.3294 6. B(H 6,C 5) 1.0857 0.000019 -0.0000 1.0857 7. B(C 7,C 5) 1.4913 0.000280 0.0004 1.4918 8. B(H 8,C 7) 1.0988 0.000090 -0.0000 1.0987 9. B(H 9,C 7) 1.0919 -0.000037 -0.0002 1.0917 10. B(C 10,C 7) 1.5246 -0.002075 0.0038 1.5284 11. B(H 11,C 10) 1.0930 0.000055 -0.0002 1.0928 12. B(H 12,C 10) 1.0930 0.000095 -0.0002 1.0927 13. B(C 13,C 10) 1.5282 -0.004217 0.0033 1.5315 14. B(C 13,C 1) 1.5287 -0.000638 0.0017 1.5305 15. B(H 14,C 13) 1.0929 0.000105 -0.0003 1.0926 16. B(H 15,C 13) 1.0925 -0.000022 -0.0000 1.0924 17. A(H 0,C 1,H 2) 105.88 -0.000120 0.14 106.02 18. A(H 0,C 1,C 3) 110.84 -0.000072 0.30 111.15 19. A(H 2,C 1,C 13) 109.44 0.000387 -0.24 109.20 20. A(H 0,C 1,C 13) 109.79 0.000012 0.13 109.92 21. A(C 3,C 1,C 13) 111.69 -0.000229 -0.20 111.50 22. A(H 2,C 1,C 3) 109.01 0.000037 -0.13 108.89 23. A(C 1,C 3,H 4) 119.35 -0.000027 0.23 119.58 24. A(C 1,C 3,C 5) 119.36 -0.000375 -0.31 119.05 25. A(H 4,C 3,C 5) 121.29 0.000403 0.08 121.37 26. A(C 3,C 5,H 6) 121.02 0.000010 0.09 121.11 27. A(H 6,C 5,C 7) 119.86 0.000593 0.06 119.92 28. A(C 3,C 5,C 7) 119.12 -0.000601 -0.16 118.96 29. A(H 8,C 7,C 10) 108.85 -0.000135 -0.11 108.74 30. A(C 5,C 7,C 10) 111.87 0.000293 -0.32 111.56 31. A(H 8,C 7,H 9) 105.78 -0.000081 0.35 106.13 32. A(H 9,C 7,C 10) 110.05 0.000014 0.09 110.14 33. A(C 5,C 7,H 9) 111.34 -0.000078 0.05 111.38 34. A(C 5,C 7,H 8) 108.73 -0.000038 -0.03 108.69 35. A(H 12,C 10,C 13) 108.97 -0.000333 0.02 108.99 36. A(H 11,C 10,C 13) 110.19 -0.000645 0.27 110.46 37. A(C 7,C 10,C 13) 114.29 0.000460 -0.36 113.93 38. A(H 11,C 10,H 12) 105.69 -0.000199 0.42 106.12 39. A(C 7,C 10,H 12) 108.35 0.000401 -0.22 108.13 40. A(C 7,C 10,H 11) 108.98 0.000281 -0.08 108.90 41. A(H 14,C 13,H 15) 105.59 -0.000234 0.45 106.04 42. A(C 10,C 13,H 15) 108.99 -0.000424 0.10 109.09 43. A(C 1,C 13,H 15) 108.29 0.000583 -0.40 107.89 44. A(C 10,C 13,H 14) 110.08 -0.000742 0.29 110.37 45. A(C 1,C 13,H 14) 109.16 0.000395 -0.08 109.07 46. A(C 1,C 13,C 10) 114.36 0.000391 -0.31 114.04 47. D(C 5,C 3,C 1,H 2) -78.04 -0.000410 1.57 -76.47 48. D(C 5,C 3,C 1,C 13) 43.02 -0.000046 1.06 44.07 49. D(H 4,C 3,C 1,H 0) -14.94 -0.000158 1.59 -13.35 50. D(H 4,C 3,C 1,H 2) 101.22 -0.000323 1.86 103.08 51. D(H 4,C 3,C 1,C 13) -137.72 0.000041 1.35 -136.37 52. D(C 5,C 3,C 1,H 0) 165.80 -0.000246 1.30 167.10 53. D(H 6,C 5,C 3,C 1) 179.23 -0.000107 0.23 179.45 54. D(C 7,C 5,C 3,H 4) -179.58 -0.000456 -0.19 -179.78 55. D(C 7,C 5,C 3,C 1) -0.34 -0.000370 0.10 -0.23 56. D(H 6,C 5,C 3,H 4) -0.02 -0.000192 -0.07 -0.09 57. D(H 9,C 7,C 5,H 6) 13.95 -0.000157 -1.19 12.76 58. D(H 9,C 7,C 5,C 3) -166.48 0.000102 -1.07 -167.55 59. D(C 10,C 7,C 5,C 3) -42.88 0.000277 -1.14 -44.02 60. D(H 8,C 7,C 5,H 6) -102.19 0.000009 -1.62 -103.81 61. D(H 8,C 7,C 5,C 3) 77.37 0.000267 -1.49 75.88 62. D(C 10,C 7,C 5,H 6) 137.56 0.000019 -1.27 136.29 63. D(C 13,C 10,C 7,H 9) 165.37 0.000327 0.87 166.24 64. D(C 13,C 10,C 7,H 8) -79.13 0.000161 1.28 -77.86 65. D(H 12,C 10,C 7,H 9) 43.67 0.000153 1.26 44.93 66. D(H 12,C 10,C 7,C 5) -80.65 0.000034 1.36 -79.30 67. D(H 11,C 10,C 7,H 9) -70.88 0.000028 0.91 -69.96 68. D(C 13,C 10,C 7,C 5) 41.04 0.000208 0.97 42.02 69. D(H 11,C 10,C 7,H 8) 44.62 -0.000138 1.31 45.94 70. D(H 11,C 10,C 7,C 5) 164.80 -0.000091 1.01 165.81 71. D(H 12,C 10,C 7,H 8) 159.17 -0.000013 1.66 160.83 72. D(H 14,C 13,C 1,H 2) -43.39 0.000252 -1.61 -45.00 73. D(H 14,C 13,C 1,H 0) 72.42 0.000335 -1.50 70.92 74. D(C 10,C 13,C 1,C 3) -40.40 -0.000293 -1.06 -41.46 75. D(C 10,C 13,C 1,H 2) 80.41 -0.000134 -1.52 78.89 76. D(H 14,C 13,C 1,C 3) -164.20 0.000092 -1.15 -165.35 77. D(C 10,C 13,C 1,H 0) -163.78 -0.000051 -1.41 -165.19 78. D(H 15,C 13,C 10,H 11) 115.13 -0.000828 0.84 115.98 79. D(H 15,C 13,C 10,C 7) -121.76 -0.000622 0.69 -121.07 80. D(H 14,C 13,C 10,H 12) -115.77 0.000894 -0.58 -116.35 81. D(H 14,C 13,C 10,H 11) -0.23 0.000105 0.08 -0.14 82. D(H 14,C 13,C 10,C 7) 122.88 0.000311 -0.07 122.81 83. D(C 1,C 13,C 10,H 12) 120.93 0.000665 -0.47 120.46 84. D(C 1,C 13,C 10,H 11) -123.53 -0.000124 0.19 -123.34 85. D(C 1,C 13,C 10,C 7) -0.42 0.000082 0.04 -0.38 86. D(H 15,C 13,C 1,C 3) 81.32 -0.000147 -1.44 79.89 87. D(H 15,C 13,C 1,H 2) -157.87 0.000012 -1.89 -159.76 88. D(H 15,C 13,C 10,H 12) -0.41 -0.000039 0.18 -0.23 89. D(H 15,C 13,C 1,H 0) -42.06 0.000095 -1.78 -43.84 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.316386 -0.807154 -0.560303 C 0.007394 0.227008 -0.695084 H 0.245635 0.333517 -1.761976 C -1.083281 1.181809 -0.346839 H -2.097916 0.814756 -0.223319 C -0.791319 2.470719 -0.202894 H -1.560885 3.196427 0.041689 C 0.619793 2.916873 -0.389885 H 0.844531 2.932646 -1.465259 H 0.764475 3.939094 -0.034868 C 1.603288 1.974759 0.303667 H 2.611646 2.183982 -0.061897 H 1.610933 2.215792 1.369473 C 1.268564 0.490315 0.131128 H 2.109757 -0.038916 -0.322853 H 1.124569 0.039873 1.115910 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.597883 -1.525301 -1.058819 1 C 6.0000 0 12.011 0.013973 0.428982 -1.313518 2 H 1.0000 0 1.008 0.464184 0.630256 -3.329652 3 C 6.0000 0 12.011 -2.047104 2.233295 -0.655431 4 H 1.0000 0 1.008 -3.964487 1.539666 -0.422011 5 C 6.0000 0 12.011 -1.495376 4.668983 -0.383414 6 H 1.0000 0 1.008 -2.949646 6.040373 0.078781 7 C 6.0000 0 12.011 1.171240 5.512091 -0.736776 8 H 1.0000 0 1.008 1.595932 5.541898 -2.768938 9 H 1.0000 0 1.008 1.444648 7.443808 -0.065890 10 C 6.0000 0 12.011 3.029775 3.731754 0.573847 11 H 1.0000 0 1.008 4.935296 4.127128 -0.116968 12 H 1.0000 0 1.008 3.044223 4.187240 2.587929 13 C 6.0000 0 12.011 2.397238 0.926561 0.247796 14 H 1.0000 0 1.008 3.986862 -0.073541 -0.610105 15 H 1.0000 0 1.008 2.125128 0.075349 2.108764 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092011949860 0.00000000 0.00000000 H 2 1 0 1.098344981220 106.02395532 0.00000000 C 2 1 3 1.490802128654 111.14822065 118.16222935 H 4 2 1 1.086033997161 119.57836265 346.65321689 C 4 2 1 1.329380384595 119.05056505 167.10674254 H 6 4 2 1.085682249539 121.11813204 179.45332268 C 6 4 2 1.491729228650 118.95747586 359.77089174 H 8 6 4 1.098719448369 108.69152338 75.87276962 H 8 6 4 1.091744287203 111.38530208 192.44670449 C 8 6 4 1.528350150672 111.56013169 315.97411579 H 11 8 6 1.092793381068 108.90248468 165.80589600 H 11 8 6 1.092747761767 108.12778438 280.69361116 C 2 1 3 1.530524910387 109.91431039 242.09191483 H 14 2 1 1.092606944106 109.07307001 70.92044995 H 14 2 1 1.092441196037 107.88306175 316.16345647 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.063603520204 0.00000000 0.00000000 H 2 1 0 2.075571215073 106.02395532 0.00000000 C 2 1 3 2.817207743022 111.14822065 118.16222935 H 4 2 1 2.052306826762 119.57836265 346.65321689 C 4 2 1 2.512164854691 119.05056505 167.10674254 H 6 4 2 2.051642120089 121.11813204 179.45332268 C 6 4 2 2.818959708115 118.95747586 359.77089174 H 8 6 4 2.076278855430 108.69152338 75.87276962 H 8 6 4 2.063097711086 111.38530208 192.44670449 C 8 6 4 2.888163221507 111.56013169 315.97411579 H 11 8 6 2.065080211180 108.90248468 165.80589600 H 11 8 6 2.064994003194 108.12778438 280.69361116 C 2 1 3 2.892272921775 109.91431039 242.09191483 H 14 2 1 2.064727896380 109.07307001 70.92044995 H 14 2 1 2.064414677923 107.88306175 316.16345647 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.836e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.015 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16448 ( 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 ... 16448 Total number of batches ... 262 Average number of points per batch ... 62 Average number of grid points per atom ... 1028 Average number of shells per batch ... 77.03 (72.67%) Average number of basis functions per batch ... 185.32 (75.33%) Average number of large shells per batch ... 63.29 (82.17%) Average number of large basis fcns per batch ... 151.65 (81.83%) Maximum spatial batch extension ... 19.49, 16.57, 14.93 au Average spatial batch extension ... 0.51, 0.48, 0.50 au Time for grid setup = 0.056 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6181 ( 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 ... 6181 Total number of batches ... 106 Average number of points per batch ... 58 Average number of grid points per atom ... 386 Average number of shells per batch ... 78.93 (74.47%) Average number of basis functions per batch ... 191.07 (77.67%) Average number of large shells per batch ... 65.93 (83.53%) Average number of large basis fcns per batch ... 158.87 (83.15%) Maximum spatial batch extension ... 12.69, 13.92, 14.03 au Average spatial batch extension ... 0.66, 0.67, 0.71 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7935 ( 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 ... 7935 Total number of batches ... 131 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 79.06 (74.58%) Average number of basis functions per batch ... 191.61 (77.89%) Average number of large shells per batch ... 64.44 (81.52%) Average number of large basis fcns per batch ... 154.56 (80.66%) Maximum spatial batch extension ... 13.86, 14.91, 14.89 au Average spatial batch extension ... 0.64, 0.66, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14282 ( 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 ... 14282 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 893 Average number of shells per batch ... 77.58 (73.19%) Average number of basis functions per batch ... 186.61 (75.86%) Average number of large shells per batch ... 63.77 (82.20%) Average number of large basis fcns per batch ... 153.65 (82.33%) Maximum spatial batch extension ... 18.44, 16.11, 14.54 au Average spatial batch extension ... 0.52, 0.52, 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) Time for X-Grid setup = 0.248 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 451 GEPOL Volume ... 807.9387 GEPOL Surface-area ... 472.5594 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 -234.1699840706 0.000000000000 0.00030985 0.00000955 0.0016452 0.003179989 1 -234.1700460441 -0.000061973427 0.00056863 0.00001742 0.0014798 0.002872497 2 -234.1701469109 -0.000100866841 0.00090115 0.00002793 0.0011856 0.002301948 3 -234.1702627486 -0.000115837738 0.00135127 0.00004205 0.0007126 0.001381322 *** 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 -234.17032807 -0.0000653227 0.000035 0.000035 0.000016 0.000000 *** Restarting incremental Fock matrix formation *** 5 -234.17032810 -0.0000000277 0.000004 0.000015 0.000004 0.000000 6 -234.17032810 0.0000000038 0.000007 0.000013 0.000003 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64592 ( 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 ... 64592 Total number of batches ... 1019 Average number of points per batch ... 63 Average number of grid points per atom ... 4037 Average number of shells per batch ... 71.19 (67.16%) Average number of basis functions per batch ... 170.25 (69.21%) Average number of large shells per batch ... 57.54 (80.83%) Average number of large basis fcns per batch ... 136.80 (80.35%) Maximum spatial batch extension ... 13.98, 14.18, 14.15 au Average spatial batch extension ... 0.32, 0.32, 0.32 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000094391 Integrated number of electrons ... 45.999786424 Previous integrated no of electrons ... 45.998747112 Old exchange energy = -4.028933069 Eh New exchange energy = -4.028932662 Eh Exchange energy change after final integration = 0.000000407 Eh Total energy after final integration = -234.170422085 Eh Final COS-X integration done in = 2.005 sec Total Energy : -234.17042208 Eh -6372.10114 eV Last Energy change ... -6.0301e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.170422084968 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000024069 -0.000052960 0.000064142 2 C : 0.000758271 0.000137806 -0.000374622 3 H : -0.000353948 -0.000123340 -0.000043741 4 C : -0.000192383 0.000675261 0.000078046 5 H : -0.000077460 -0.000221547 0.000015833 6 C : -0.000385967 -0.000329545 -0.000320603 7 H : -0.000234178 -0.000191955 -0.000105904 8 C : 0.001233534 -0.000424930 0.000777621 9 H : -0.000179124 -0.000174383 -0.000111595 10 H : -0.000105044 -0.000001778 -0.000079534 11 C : -0.001230592 -0.001354590 -0.000726486 12 H : 0.000101087 -0.000205536 0.000270422 13 H : 0.000163659 -0.000504746 0.000239238 14 C : -0.000385633 0.001842679 0.000044376 15 H : 0.000384547 0.000222961 0.000299760 16 H : 0.000167407 0.000010681 0.000074486 Difference to translation invariance: : -0.0003598917 -0.0006959218 0.0001014385 Norm of the cartesian gradient ... 0.0035369154 RMS gradient ... 0.0005105098 MAX gradient ... 0.0018426787 ------- TIMINGS ------- Total SCF gradient time ... 4.451 sec One electron gradient .... 0.049 sec ( 1.1%) Prescreening matrices .... 0.088 sec ( 2.0%) RI-J Coulomb gradient .... 0.385 sec ( 8.7%) COSX gradient .... 2.029 sec ( 45.6%) XC gradient .... 1.329 sec ( 29.9%) CPCM gradient .... 0.236 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.229 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.170422085 Eh Current gradient norm .... 0.003536915 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 .... 0.999792792 Lowest eigenvalues of augmented Hessian: -0.000035977 0.002033936 0.018738215 0.020642902 0.023025492 Length of the computed step .... 0.020360373 The final length of the internal step .... 0.020360373 Converting the step to cartesian space: Initial RMS(Int)= 0.0021581952 Transforming coordinates: Iter 0: RMS(Cart)= 0.0029838163 RMS(Int)= 0.0021576325 Iter 1: RMS(Cart)= 0.0000055002 RMS(Int)= 0.0000037688 Iter 2: RMS(Cart)= 0.0000000150 RMS(Int)= 0.0000000126 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001204866 0.0000050000 NO RMS gradient 0.0003040350 0.0001000000 NO MAX gradient 0.0022759339 0.0003000000 NO RMS step 0.0021581952 0.0020000000 NO MAX step 0.0063080410 0.0040000000 NO ........................................................ Max(Bonds) 0.0033 Max(Angles) 0.21 Max(Dihed) 0.29 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,H 0) 1.0920 0.000034 -0.0001 1.0919 2. B(H 2,C 1) 1.0983 -0.000073 0.0002 1.0985 3. B(C 3,C 1) 1.4908 0.000142 -0.0005 1.4903 4. B(H 4,C 3) 1.0860 0.000125 -0.0000 1.0860 5. B(C 5,C 3) 1.3294 -0.000589 0.0003 1.3296 6. B(H 6,C 5) 1.0857 0.000034 -0.0000 1.0857 7. B(C 7,C 5) 1.4917 0.000481 -0.0006 1.4912 8. B(H 8,C 7) 1.0987 0.000110 -0.0002 1.0985 9. B(H 9,C 7) 1.0917 -0.000013 0.0000 1.0917 10. B(C 10,C 7) 1.5284 -0.000540 0.0020 1.5304 11. B(H 11,C 10) 1.0928 0.000033 -0.0002 1.0926 12. B(H 12,C 10) 1.0927 0.000076 -0.0002 1.0925 13. B(C 13,C 10) 1.5315 -0.002276 0.0033 1.5348 14. B(C 13,C 1) 1.5305 -0.000056 0.0007 1.5312 15. B(H 14,C 13) 1.0926 0.000075 -0.0002 1.0924 16. B(H 15,C 13) 1.0924 -0.000003 -0.0000 1.0924 17. A(H 0,C 1,H 2) 106.02 -0.000050 0.03 106.06 18. A(H 0,C 1,C 3) 111.15 -0.000024 0.07 111.22 19. A(H 2,C 1,C 13) 109.20 0.000308 -0.21 108.99 20. A(H 0,C 1,C 13) 109.91 -0.000027 0.08 109.99 21. A(C 3,C 1,C 13) 111.50 -0.000050 0.04 111.55 22. A(H 2,C 1,C 3) 108.87 -0.000151 -0.02 108.86 23. A(C 1,C 3,H 4) 119.58 0.000014 0.03 119.61 24. A(C 1,C 3,C 5) 119.05 -0.000265 0.03 119.08 25. A(H 4,C 3,C 5) 121.37 0.000251 -0.06 121.31 26. A(C 3,C 5,H 6) 121.12 -0.000141 0.03 121.15 27. A(H 6,C 5,C 7) 119.92 0.000337 -0.09 119.83 28. A(C 3,C 5,C 7) 118.96 -0.000195 0.06 119.01 29. A(H 8,C 7,C 10) 108.75 -0.000020 0.03 108.77 30. A(C 5,C 7,C 10) 111.56 0.000096 -0.05 111.51 31. A(H 8,C 7,H 9) 106.12 0.000024 0.06 106.19 32. A(H 9,C 7,C 10) 110.14 0.000145 -0.08 110.06 33. A(C 5,C 7,H 9) 111.39 -0.000132 -0.03 111.35 34. A(C 5,C 7,H 8) 108.69 -0.000118 0.08 108.77 35. A(H 12,C 10,C 13) 108.98 -0.000260 0.04 109.02 36. A(H 11,C 10,C 13) 110.46 -0.000228 0.10 110.56 37. A(C 7,C 10,C 13) 113.94 0.000119 -0.04 113.90 38. A(H 11,C 10,H 12) 106.12 -0.000047 0.15 106.27 39. A(C 7,C 10,H 12) 108.13 0.000301 -0.19 107.94 40. A(C 7,C 10,H 11) 108.90 0.000114 -0.05 108.85 41. A(H 14,C 13,H 15) 106.04 -0.000009 0.16 106.20 42. A(C 10,C 13,H 15) 109.08 -0.000140 0.04 109.12 43. A(C 1,C 13,H 15) 107.88 0.000050 -0.13 107.76 44. A(C 10,C 13,H 14) 110.37 -0.000459 0.16 110.53 45. A(C 1,C 13,H 14) 109.07 0.000250 -0.14 108.94 46. A(C 1,C 13,C 10) 114.06 0.000297 -0.08 113.98 47. D(C 5,C 3,C 1,H 2) -76.47 -0.000267 0.18 -76.28 48. D(C 5,C 3,C 1,C 13) 44.09 -0.000014 -0.06 44.02 49. D(H 4,C 3,C 1,H 0) -13.35 -0.000046 0.12 -13.23 50. D(H 4,C 3,C 1,H 2) 103.08 -0.000211 0.19 103.26 51. D(H 4,C 3,C 1,C 13) -136.37 0.000042 -0.06 -136.43 52. D(C 5,C 3,C 1,H 0) 167.11 -0.000101 0.12 167.22 53. D(H 6,C 5,C 3,C 1) 179.45 -0.000086 0.10 179.55 54. D(C 7,C 5,C 3,H 4) -179.77 -0.000299 0.18 -179.59 55. D(C 7,C 5,C 3,C 1) -0.23 -0.000244 0.18 -0.05 56. D(H 6,C 5,C 3,H 4) -0.08 -0.000141 0.10 0.01 57. D(H 9,C 7,C 5,H 6) 12.76 -0.000127 0.13 12.89 58. D(H 9,C 7,C 5,C 3) -167.55 0.000027 0.05 -167.50 59. D(C 10,C 7,C 5,C 3) -44.03 0.000189 -0.12 -44.14 60. D(H 8,C 7,C 5,H 6) -103.81 -0.000008 0.03 -103.79 61. D(H 8,C 7,C 5,C 3) 75.87 0.000146 -0.05 75.82 62. D(C 10,C 7,C 5,H 6) 136.29 0.000035 -0.04 136.25 63. D(C 13,C 10,C 7,H 9) 166.24 0.000092 -0.19 166.05 64. D(C 13,C 10,C 7,H 8) -77.86 0.000189 -0.14 -78.00 65. D(H 12,C 10,C 7,H 9) 44.92 0.000129 -0.08 44.85 66. D(H 12,C 10,C 7,C 5) -79.31 0.000126 0.06 -79.24 67. D(H 11,C 10,C 7,H 9) -69.96 -0.000035 -0.12 -70.09 68. D(C 13,C 10,C 7,C 5) 42.01 0.000088 -0.05 41.96 69. D(H 11,C 10,C 7,H 8) 45.94 0.000063 -0.08 45.86 70. D(H 11,C 10,C 7,C 5) 165.81 -0.000038 0.02 165.82 71. D(H 12,C 10,C 7,H 8) 160.83 0.000227 -0.03 160.79 72. D(H 14,C 13,C 1,H 2) -45.00 0.000061 -0.21 -45.20 73. D(H 14,C 13,C 1,H 0) 70.92 0.000162 -0.24 70.68 74. D(C 10,C 13,C 1,C 3) -41.46 -0.000117 -0.02 -41.49 75. D(C 10,C 13,C 1,H 2) 78.90 -0.000133 -0.16 78.73 76. D(H 14,C 13,C 1,C 3) -165.36 0.000078 -0.06 -165.42 77. D(C 10,C 13,C 1,H 0) -165.19 -0.000032 -0.20 -165.38 78. D(H 15,C 13,C 10,H 11) 115.98 -0.000282 0.27 116.25 79. D(H 15,C 13,C 10,C 7) -121.07 -0.000221 0.25 -120.82 80. D(H 14,C 13,C 10,H 12) -116.35 0.000409 -0.28 -116.63 81. D(H 14,C 13,C 10,H 11) -0.15 0.000071 -0.02 -0.17 82. D(H 14,C 13,C 10,C 7) 122.81 0.000132 -0.04 122.76 83. D(C 1,C 13,C 10,H 12) 120.45 0.000216 -0.17 120.28 84. D(C 1,C 13,C 10,H 11) -123.34 -0.000122 0.09 -123.25 85. D(C 1,C 13,C 10,C 7) -0.39 -0.000061 0.07 -0.32 86. D(H 15,C 13,C 1,C 3) 79.89 -0.000066 -0.11 79.77 87. D(H 15,C 13,C 1,H 2) -159.75 -0.000083 -0.25 -160.01 88. D(H 15,C 13,C 10,H 12) -0.23 0.000056 0.01 -0.22 89. D(H 15,C 13,C 1,H 0) -43.84 0.000018 -0.29 -44.12 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.317130 -0.808462 -0.562411 C 0.007103 0.225827 -0.694153 H 0.248519 0.335167 -1.760213 C -1.082767 1.181048 -0.346821 H -2.097933 0.815252 -0.224315 C -0.790565 2.470105 -0.202050 H -1.559493 3.196132 0.043515 C 0.619175 2.917878 -0.390983 H 0.843627 2.934746 -1.466182 H 0.762935 3.939551 -0.034014 C 1.605244 1.975732 0.303315 H 2.612648 2.186371 -0.063588 H 1.610311 2.219369 1.368328 C 1.269317 0.487969 0.132170 H 2.107824 -0.044062 -0.322961 H 1.121985 0.038877 1.117054 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.599289 -1.527772 -1.062803 1 C 6.0000 0 12.011 0.013423 0.426751 -1.311759 2 H 1.0000 0 1.008 0.469633 0.633374 -3.326320 3 C 6.0000 0 12.011 -2.046133 2.231858 -0.655396 4 H 1.0000 0 1.008 -3.964520 1.540604 -0.423894 5 C 6.0000 0 12.011 -1.493952 4.667822 -0.381820 6 H 1.0000 0 1.008 -2.947015 6.039815 0.082231 7 C 6.0000 0 12.011 1.170072 5.513990 -0.738852 8 H 1.0000 0 1.008 1.594223 5.545866 -2.770683 9 H 1.0000 0 1.008 1.441738 7.444672 -0.064277 10 C 6.0000 0 12.011 3.033472 3.733591 0.573182 11 H 1.0000 0 1.008 4.937190 4.131641 -0.120164 12 H 1.0000 0 1.008 3.043047 4.194000 2.585766 13 C 6.0000 0 12.011 2.398661 0.922129 0.249764 14 H 1.0000 0 1.008 3.983211 -0.083265 -0.610307 15 H 1.0000 0 1.008 2.120245 0.073466 2.110927 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091896116354 0.00000000 0.00000000 H 2 1 0 1.098508034856 106.05933965 0.00000000 C 2 1 3 1.490269706884 111.21519611 118.19101951 H 4 2 1 1.085991187064 119.60522054 346.77272133 C 4 2 1 1.329664312726 119.08192331 167.22806255 H 6 4 2 1.085665006204 121.15133723 179.54982758 C 6 4 2 1.491162355838 119.01743251 359.94994582 H 8 6 4 1.098506070732 108.77133890 75.81651283 H 8 6 4 1.091746096946 111.35046765 192.49402056 C 8 6 4 1.530366698366 111.51868994 315.85540398 H 11 8 6 1.092634324094 108.84729376 165.81989220 H 11 8 6 1.092537658059 107.93585431 280.75196230 C 2 1 3 1.531245143348 109.98819119 242.28050398 H 14 2 1 1.092380923036 108.93642781 70.68131113 H 14 2 1 1.092423476918 107.75631990 315.87804109 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.063384626601 0.00000000 0.00000000 H 2 1 0 2.075879341791 106.05933965 0.00000000 C 2 1 3 2.816201611690 111.21519611 118.19101951 H 4 2 1 2.052225927403 119.60522054 346.77272133 C 4 2 1 2.512701401100 119.08192331 167.22806255 H 6 4 2 2.051609534907 121.15133723 179.54982758 C 6 4 2 2.817888473746 119.01743251 359.94994582 H 8 6 4 2.075875630134 108.77133890 75.81651283 H 8 6 4 2.063101131004 111.35046765 192.49402056 C 8 6 4 2.891973944384 111.51868994 315.85540398 H 11 8 6 2.064779637060 108.84729376 165.81989220 H 11 8 6 2.064596964727 107.93585431 280.75196230 C 2 1 3 2.893633964825 109.98819119 242.28050398 H 14 2 1 2.064300778459 108.93642781 70.68131113 H 14 2 1 2.064381193641 107.75631990 315.87804109 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.840e-05 Time for diagonalization ... 0.011 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.016 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) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16445 ( 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 ... 16445 Total number of batches ... 262 Average number of points per batch ... 62 Average number of grid points per atom ... 1028 Average number of shells per batch ... 77.09 (72.72%) Average number of basis functions per batch ... 185.15 (75.26%) Average number of large shells per batch ... 63.26 (82.07%) Average number of large basis fcns per batch ... 151.56 (81.86%) Maximum spatial batch extension ... 19.49, 16.57, 14.93 au Average spatial batch extension ... 0.51, 0.48, 0.50 au Time for grid setup = 0.055 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6181 ( 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 ... 6181 Total number of batches ... 106 Average number of points per batch ... 58 Average number of grid points per atom ... 386 Average number of shells per batch ... 78.80 (74.34%) Average number of basis functions per batch ... 190.80 (77.56%) Average number of large shells per batch ... 65.80 (83.50%) Average number of large basis fcns per batch ... 158.73 (83.19%) Maximum spatial batch extension ... 12.69, 13.93, 14.03 au Average spatial batch extension ... 0.66, 0.67, 0.71 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7935 ( 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 ... 7935 Total number of batches ... 131 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 79.00 (74.53%) Average number of basis functions per batch ... 191.44 (77.82%) Average number of large shells per batch ... 64.50 (81.65%) Average number of large basis fcns per batch ... 154.83 (80.88%) Maximum spatial batch extension ... 13.86, 14.91, 14.89 au Average spatial batch extension ... 0.64, 0.66, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14282 ( 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 ... 14282 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 893 Average number of shells per batch ... 77.52 (73.13%) Average number of basis functions per batch ... 186.35 (75.75%) Average number of large shells per batch ... 63.81 (82.31%) Average number of large basis fcns per batch ... 153.74 (82.50%) Maximum spatial batch extension ... 18.44, 16.11, 14.54 au Average spatial batch extension ... 0.52, 0.52, 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) Time for X-Grid setup = 0.235 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 451 GEPOL Volume ... 808.4620 GEPOL Surface-area ... 472.8091 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 -234.17033786 -234.1703378634 0.000275 0.000275 0.000046 0.000002 *** Restarting incremental Fock matrix formation *** 1 -234.17033959 -0.0000017307 0.000248 0.000410 0.000413 0.000016 2 -234.17034688 -0.0000072889 0.000056 0.000100 0.000096 0.000003 3 -234.17034680 0.0000000872 0.000074 0.000059 0.000052 0.000001 4 -234.17034707 -0.0000002723 0.000005 0.000022 0.000007 0.000000 5 -234.17034707 0.0000000011 0.000010 0.000021 0.000006 0.000000 6 -234.17034707 0.0000000013 0.000005 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64589 ( 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 ... 64589 Total number of batches ... 1019 Average number of points per batch ... 63 Average number of grid points per atom ... 4037 Average number of shells per batch ... 71.27 (67.24%) Average number of basis functions per batch ... 170.51 (69.31%) Average number of large shells per batch ... 57.60 (80.82%) Average number of large basis fcns per batch ... 136.77 (80.21%) Maximum spatial batch extension ... 13.98, 14.19, 14.15 au Average spatial batch extension ... 0.32, 0.32, 0.32 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000098682 Integrated number of electrons ... 45.999787145 Previous integrated no of electrons ... 45.998693407 Old exchange energy = -4.028704241 Eh New exchange energy = -4.028704037 Eh Exchange energy change after final integration = 0.000000203 Eh Total energy after final integration = -234.170445540 Eh Final COS-X integration done in = 2.003 sec Total Energy : -234.17044554 Eh -6372.10177 eV Last Energy change ... 3.8220e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.170445540409 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000049036 -0.000024667 -0.000024195 2 C : 0.000147022 -0.000266489 0.000064493 3 H : -0.000155235 0.000017827 -0.000027886 4 C : -0.000078868 0.000241239 -0.000148690 5 H : -0.000077875 -0.000141071 -0.000072894 6 C : -0.000148792 -0.000160706 -0.000096816 7 H : -0.000112992 -0.000104249 -0.000062437 8 C : 0.000503319 0.000243853 0.000124540 9 H : -0.000172286 -0.000152471 -0.000034370 10 H : -0.000157183 -0.000015965 0.000013376 11 C : -0.000046526 -0.000459634 0.000007162 12 H : -0.000002583 -0.000000871 0.000181765 13 H : -0.000088108 -0.000259054 0.000130259 14 C : 0.000152381 0.000425456 -0.000046885 15 H : 0.000090977 0.000046102 0.000109935 16 H : -0.000167325 -0.000092095 -0.000007376 Difference to translation invariance: : -0.0003631100 -0.0007027950 0.0001099809 Norm of the cartesian gradient ... 0.0011574252 RMS gradient ... 0.0001670599 MAX gradient ... 0.0005033192 ------- TIMINGS ------- Total SCF gradient time ... 4.432 sec One electron gradient .... 0.049 sec ( 1.1%) Prescreening matrices .... 0.088 sec ( 2.0%) RI-J Coulomb gradient .... 0.394 sec ( 8.9%) COSX gradient .... 2.019 sec ( 45.6%) XC gradient .... 1.319 sec ( 29.8%) CPCM gradient .... 0.236 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.229 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.170445540 Eh Current gradient norm .... 0.001157425 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 .... 0.999957083 Lowest eigenvalues of augmented Hessian: -0.000004410 0.002029321 0.018475884 0.020633167 0.023049786 Length of the computed step .... 0.009264978 The final length of the internal step .... 0.009264978 Converting the step to cartesian space: Initial RMS(Int)= 0.0009820857 Transforming coordinates: Iter 0: RMS(Cart)= 0.0015996309 RMS(Int)= 0.0009809815 Iter 1: RMS(Cart)= 0.0000015397 RMS(Int)= 0.0000010137 Iter 2: RMS(Cart)= 0.0000000026 RMS(Int)= 0.0000000019 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000234554 0.0000050000 NO RMS gradient 0.0000872385 0.0001000000 YES MAX gradient 0.0004067147 0.0003000000 NO RMS step 0.0009820857 0.0020000000 YES MAX step 0.0025195023 0.0040000000 YES ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.09 Max(Dihed) 0.14 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,H 0) 1.0919 0.000003 -0.0000 1.0919 2. B(H 2,C 1) 1.0985 -0.000031 0.0001 1.0986 3. B(C 3,C 1) 1.4903 0.000050 -0.0002 1.4901 4. B(H 4,C 3) 1.0860 0.000088 -0.0001 1.0859 5. B(C 5,C 3) 1.3297 -0.000121 0.0001 1.3297 6. B(H 6,C 5) 1.0857 0.000016 -0.0000 1.0856 7. B(C 7,C 5) 1.4912 0.000261 -0.0004 1.4908 8. B(H 8,C 7) 1.0985 0.000036 -0.0001 1.0984 9. B(H 9,C 7) 1.0917 -0.000003 0.0000 1.0918 10. B(C 10,C 7) 1.5304 0.000192 0.0001 1.5305 11. B(H 11,C 10) 1.0926 0.000007 -0.0000 1.0926 12. B(H 12,C 10) 1.0925 0.000020 -0.0000 1.0925 13. B(C 13,C 10) 1.5348 -0.000407 0.0009 1.5357 14. B(C 13,C 1) 1.5312 0.000116 -0.0001 1.5312 15. B(H 14,C 13) 1.0924 0.000014 -0.0000 1.0923 16. B(H 15,C 13) 1.0924 0.000009 0.0000 1.0924 17. A(H 0,C 1,H 2) 106.06 -0.000002 0.00 106.06 18. A(H 0,C 1,C 3) 111.22 -0.000011 0.01 111.22 19. A(H 2,C 1,C 13) 109.00 0.000130 -0.09 108.91 20. A(H 0,C 1,C 13) 109.99 0.000025 0.02 110.00 21. A(C 3,C 1,C 13) 111.55 0.000010 -0.00 111.55 22. A(H 2,C 1,C 3) 108.85 -0.000151 0.06 108.91 23. A(C 1,C 3,H 4) 119.61 -0.000031 0.01 119.62 24. A(C 1,C 3,C 5) 119.08 -0.000055 0.00 119.08 25. A(H 4,C 3,C 5) 121.31 0.000086 -0.01 121.30 26. A(C 3,C 5,H 6) 121.15 -0.000105 0.03 121.18 27. A(H 6,C 5,C 7) 119.83 0.000071 -0.02 119.81 28. A(C 3,C 5,C 7) 119.02 0.000034 -0.01 119.00 29. A(H 8,C 7,C 10) 108.78 0.000052 -0.00 108.77 30. A(C 5,C 7,C 10) 111.52 -0.000028 -0.00 111.51 31. A(H 8,C 7,H 9) 106.19 0.000029 -0.03 106.16 32. A(H 9,C 7,C 10) 110.06 0.000139 -0.06 110.00 33. A(C 5,C 7,H 9) 111.35 -0.000088 0.02 111.37 34. A(C 5,C 7,H 8) 108.77 -0.000101 0.08 108.85 35. A(H 12,C 10,C 13) 109.02 -0.000111 0.05 109.07 36. A(H 11,C 10,C 13) 110.56 0.000026 0.00 110.57 37. A(C 7,C 10,C 13) 113.90 -0.000039 -0.01 113.89 38. A(H 11,C 10,H 12) 106.26 -0.000013 0.00 106.27 39. A(C 7,C 10,H 12) 107.94 0.000130 -0.05 107.89 40. A(C 7,C 10,H 11) 108.85 0.000012 -0.00 108.84 41. A(H 14,C 13,H 15) 106.20 0.000032 0.00 106.20 42. A(C 10,C 13,H 15) 109.12 0.000013 0.02 109.14 43. A(C 1,C 13,H 15) 107.76 -0.000144 0.05 107.81 44. A(C 10,C 13,H 14) 110.52 -0.000133 0.03 110.56 45. A(C 1,C 13,H 14) 108.94 0.000087 -0.05 108.88 46. A(C 1,C 13,C 10) 113.99 0.000137 -0.05 113.94 47. D(C 5,C 3,C 1,H 2) -76.28 -0.000108 0.14 -76.14 48. D(C 5,C 3,C 1,C 13) 44.03 -0.000039 0.07 44.10 49. D(H 4,C 3,C 1,H 0) -13.23 0.000019 0.06 -13.17 50. D(H 4,C 3,C 1,H 2) 103.27 -0.000081 0.11 103.37 51. D(H 4,C 3,C 1,C 13) -136.43 -0.000013 0.04 -136.39 52. D(C 5,C 3,C 1,H 0) 167.23 -0.000008 0.10 167.33 53. D(H 6,C 5,C 3,C 1) 179.55 -0.000017 0.04 179.59 54. D(C 7,C 5,C 3,H 4) -179.59 -0.000088 0.08 -179.50 55. D(C 7,C 5,C 3,C 1) -0.05 -0.000061 0.05 -0.00 56. D(H 6,C 5,C 3,H 4) 0.01 -0.000044 0.08 0.09 57. D(H 9,C 7,C 5,H 6) 12.89 -0.000065 -0.02 12.87 58. D(H 9,C 7,C 5,C 3) -167.51 -0.000022 -0.03 -167.53 59. D(C 10,C 7,C 5,C 3) -44.14 0.000073 -0.09 -44.24 60. D(H 8,C 7,C 5,H 6) -103.79 0.000012 -0.04 -103.83 61. D(H 8,C 7,C 5,C 3) 75.82 0.000055 -0.05 75.77 62. D(C 10,C 7,C 5,H 6) 136.25 0.000030 -0.08 136.17 63. D(C 13,C 10,C 7,H 9) 166.05 -0.000042 -0.01 166.04 64. D(C 13,C 10,C 7,H 8) -78.00 0.000099 -0.07 -78.07 65. D(H 12,C 10,C 7,H 9) 44.85 0.000032 -0.04 44.81 66. D(H 12,C 10,C 7,C 5) -79.25 0.000065 -0.01 -79.26 67. D(H 11,C 10,C 7,H 9) -70.09 -0.000027 -0.01 -70.10 68. D(C 13,C 10,C 7,C 5) 41.96 -0.000009 0.02 41.97 69. D(H 11,C 10,C 7,H 8) 45.86 0.000114 -0.08 45.79 70. D(H 11,C 10,C 7,C 5) 165.82 0.000006 0.01 165.83 71. D(H 12,C 10,C 7,H 8) 160.79 0.000174 -0.10 160.69 72. D(H 14,C 13,C 1,H 2) -45.20 -0.000042 -0.07 -45.28 73. D(H 14,C 13,C 1,H 0) 70.68 0.000044 -0.11 70.57 74. D(C 10,C 13,C 1,C 3) -41.48 0.000046 -0.12 -41.61 75. D(C 10,C 13,C 1,H 2) 78.74 -0.000051 -0.11 78.63 76. D(H 14,C 13,C 1,C 3) -165.42 0.000055 -0.09 -165.51 77. D(C 10,C 13,C 1,H 0) -165.38 0.000035 -0.14 -165.52 78. D(H 15,C 13,C 10,H 11) 116.25 -0.000006 0.04 116.29 79. D(H 15,C 13,C 10,C 7) -120.82 0.000001 0.03 -120.78 80. D(H 14,C 13,C 10,H 12) -116.64 0.000091 -0.02 -116.66 81. D(H 14,C 13,C 10,H 11) -0.17 0.000024 0.01 -0.16 82. D(H 14,C 13,C 10,C 7) 122.76 0.000030 0.00 122.77 83. D(C 1,C 13,C 10,H 12) 120.28 -0.000022 0.06 120.34 84. D(C 1,C 13,C 10,H 11) -123.25 -0.000089 0.09 -123.16 85. D(C 1,C 13,C 10,C 7) -0.32 -0.000083 0.08 -0.23 86. D(H 15,C 13,C 1,C 3) 79.77 0.000048 -0.09 79.69 87. D(H 15,C 13,C 1,H 2) -160.01 -0.000049 -0.07 -160.08 88. D(H 15,C 13,C 10,H 12) -0.22 0.000061 0.01 -0.21 89. D(H 15,C 13,C 1,H 0) -44.12 0.000037 -0.11 -44.23 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.317069 -0.808430 -0.564658 C 0.007220 0.226072 -0.694391 H 0.250920 0.336868 -1.759856 C -1.082653 1.180740 -0.346437 H -2.097802 0.815051 -0.224318 C -0.790604 2.469878 -0.201277 H -1.558995 3.196053 0.045393 C 0.618606 2.917529 -0.391595 H 0.843410 2.934534 -1.466650 H 0.763072 3.939172 -0.034774 C 1.605170 1.975989 0.303090 H 2.612342 2.186448 -0.064512 H 1.610457 2.221432 1.367640 C 1.268819 0.487269 0.133017 H 2.106714 -0.045721 -0.322039 H 1.121192 0.038613 1.118057 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.599173 -1.527712 -1.067049 1 C 6.0000 0 12.011 0.013644 0.427215 -1.312209 2 H 1.0000 0 1.008 0.474170 0.636588 -3.325646 3 C 6.0000 0 12.011 -2.045918 2.231275 -0.654671 4 H 1.0000 0 1.008 -3.964271 1.540224 -0.423899 5 C 6.0000 0 12.011 -1.494025 4.667394 -0.380359 6 H 1.0000 0 1.008 -2.946074 6.039665 0.085780 7 C 6.0000 0 12.011 1.168996 5.513331 -0.740008 8 H 1.0000 0 1.008 1.593815 5.545466 -2.771567 9 H 1.0000 0 1.008 1.441997 7.443957 -0.065712 10 C 6.0000 0 12.011 3.033332 3.734079 0.572756 11 H 1.0000 0 1.008 4.936610 4.131787 -0.121910 12 H 1.0000 0 1.008 3.043323 4.197899 2.584465 13 C 6.0000 0 12.011 2.397720 0.920806 0.251366 14 H 1.0000 0 1.008 3.981113 -0.086400 -0.608565 15 H 1.0000 0 1.008 2.118746 0.072968 2.112821 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091874138843 0.00000000 0.00000000 H 2 1 0 1.098581078554 106.06180625 0.00000000 C 2 1 3 1.490062547875 111.22576781 118.27154401 H 4 2 1 1.085894922523 119.62202222 346.83377842 C 4 2 1 1.329752765829 119.07614597 167.32578751 H 6 4 2 1.085633928269 121.18614818 179.58955653 C 6 4 2 1.490800032072 118.99774895 0.00000000 H 8 6 4 1.098439165063 108.84746825 75.76874085 H 8 6 4 1.091763167816 111.36746221 192.46940539 C 8 6 4 1.530487817205 111.50959515 315.76524453 H 11 8 6 1.092619969205 108.84384685 165.83196135 H 11 8 6 1.092491421031 107.89045723 280.74041393 C 2 1 3 1.531163211125 110.00681333 242.36969629 H 14 2 1 1.092347394213 108.88489203 70.57268841 H 14 2 1 1.092423701246 107.80958920 315.76971729 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.063343095124 0.00000000 0.00000000 H 2 1 0 2.076017374375 106.06180625 0.00000000 C 2 1 3 2.815810137897 111.22576781 118.27154401 H 4 2 1 2.052044013785 119.62202222 346.83377842 C 4 2 1 2.512868553241 119.07614597 167.32578751 H 6 4 2 2.051550806121 121.18614818 179.58955653 C 6 4 2 2.817203781057 118.99774895 0.00000000 H 8 6 4 2.075749196742 108.84746825 75.76874085 H 8 6 4 2.063133390274 111.36746221 192.46940539 C 8 6 4 2.892202825820 111.50959515 315.76524453 H 11 8 6 2.064752510250 108.84384685 165.83196135 H 11 8 6 2.064509589407 107.89045723 280.74041393 C 2 1 3 2.893479135363 110.00681333 242.36969629 H 14 2 1 2.064237418165 108.88489203 70.57268841 H 14 2 1 2.064381617559 107.80958920 315.76971729 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.829e-05 Time for diagonalization ... 0.011 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.016 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) ... 17876 ( 0.0 sec) # of grid points (after weights+screening) ... 16446 ( 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 ... 16446 Total number of batches ... 262 Average number of points per batch ... 62 Average number of grid points per atom ... 1028 Average number of shells per batch ... 77.09 (72.72%) Average number of basis functions per batch ... 185.15 (75.26%) Average number of large shells per batch ... 63.24 (82.03%) Average number of large basis fcns per batch ... 151.53 (81.84%) Maximum spatial batch extension ... 19.49, 16.57, 14.37 au Average spatial batch extension ... 0.51, 0.48, 0.49 au Time for grid setup = 0.056 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) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6181 ( 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 ... 6181 Total number of batches ... 106 Average number of points per batch ... 58 Average number of grid points per atom ... 386 Average number of shells per batch ... 78.80 (74.34%) Average number of basis functions per batch ... 190.80 (77.56%) Average number of large shells per batch ... 65.80 (83.50%) Average number of large basis fcns per batch ... 158.73 (83.19%) Maximum spatial batch extension ... 12.69, 13.93, 14.03 au Average spatial batch extension ... 0.66, 0.67, 0.71 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7935 ( 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 ... 7935 Total number of batches ... 131 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 79.00 (74.53%) Average number of basis functions per batch ... 191.44 (77.82%) Average number of large shells per batch ... 64.44 (81.58%) Average number of large basis fcns per batch ... 154.56 (80.73%) Maximum spatial batch extension ... 13.86, 14.91, 14.89 au Average spatial batch extension ... 0.64, 0.66, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14281 ( 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 ... 14281 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 893 Average number of shells per batch ... 77.45 (73.07%) Average number of basis functions per batch ... 186.23 (75.70%) Average number of large shells per batch ... 63.61 (82.13%) Average number of large basis fcns per batch ... 152.97 (82.14%) Maximum spatial batch extension ... 18.44, 16.11, 14.54 au Average spatial batch extension ... 0.52, 0.52, 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) Time for X-Grid setup = 0.247 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 451 GEPOL Volume ... 808.6622 GEPOL Surface-area ... 472.8885 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 -234.17034401 -234.1703440070 0.000155 0.000155 0.000037 0.000001 *** Restarting incremental Fock matrix formation *** 1 -234.17034441 -0.0000004015 0.000139 0.000260 0.000336 0.000008 2 -234.17034617 -0.0000017608 0.000019 0.000031 0.000026 0.000001 3 -234.17034616 0.0000000064 0.000025 0.000016 0.000015 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64588 ( 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 ... 64588 Total number of batches ... 1018 Average number of points per batch ... 63 Average number of grid points per atom ... 4037 Average number of shells per batch ... 71.22 (67.19%) Average number of basis functions per batch ... 170.45 (69.29%) Average number of large shells per batch ... 57.60 (80.87%) Average number of large basis fcns per batch ... 136.85 (80.29%) Maximum spatial batch extension ... 13.98, 14.19, 14.15 au Average spatial batch extension ... 0.32, 0.32, 0.32 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000104133 Integrated number of electrons ... 45.999787991 Previous integrated no of electrons ... 45.998650734 Old exchange energy = -4.028690127 Eh New exchange energy = -4.028690203 Eh Exchange energy change after final integration = -0.000000076 Eh Total energy after final integration = -234.170450398 Eh Final COS-X integration done in = 2.014 sec Total Energy : -234.17045040 Eh -6372.10191 eV Last Energy change ... -2.5923e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 11 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.170450398280 ------------------------- -------------------- ************************************************************ * 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 ... 16 Basis set dimensions ... 246 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000050717 -0.000013020 -0.000042042 2 C : 0.000035526 -0.000210919 0.000098032 3 H : -0.000026191 -0.000000539 -0.000044073 4 C : -0.000013731 0.000053442 -0.000085430 5 H : -0.000035027 -0.000088548 -0.000135810 6 C : -0.000065249 -0.000067019 0.000000955 7 H : -0.000058682 -0.000073254 -0.000045803 8 C : 0.000196152 0.000144599 -0.000019678 9 H : -0.000087432 -0.000091164 0.000018313 10 H : -0.000109028 -0.000031345 0.000019183 11 C : 0.000036700 -0.000096436 0.000111221 12 H : -0.000015772 0.000034177 0.000185917 13 H : -0.000104204 -0.000125019 0.000082856 14 C : 0.000064730 0.000020762 -0.000097920 15 H : -0.000002163 -0.000027370 0.000073331 16 H : -0.000126066 -0.000132887 -0.000016506 Difference to translation invariance: : -0.0003611534 -0.0007045396 0.0001025453 Norm of the cartesian gradient ... 0.0005965115 RMS gradient ... 0.0000860990 MAX gradient ... 0.0002109194 ------- TIMINGS ------- Total SCF gradient time ... 4.455 sec One electron gradient .... 0.049 sec ( 1.1%) Prescreening matrices .... 0.087 sec ( 2.0%) RI-J Coulomb gradient .... 0.389 sec ( 8.7%) COSX gradient .... 2.042 sec ( 45.8%) XC gradient .... 1.340 sec ( 30.1%) CPCM gradient .... 0.238 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.007 sec ( 0.2%) Potential .... 0.231 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 89 Current Energy .... -234.170450398 Eh Current gradient norm .... 0.000596512 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 .... 0.999967915 Lowest eigenvalues of augmented Hessian: -0.000001747 0.002058119 0.016529018 0.020301055 0.022805798 Length of the computed step .... 0.008010850 The final length of the internal step .... 0.008010850 Converting the step to cartesian space: Initial RMS(Int)= 0.0008491484 Transforming coordinates: Iter 0: RMS(Cart)= 0.0010492433 RMS(Int)= 0.0008489571 Iter 1: RMS(Cart)= 0.0000006878 RMS(Int)= 0.0000004519 Iter 2: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000007 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000048579 0.0000050000 YES RMS gradient 0.0000396872 0.0001000000 YES MAX gradient 0.0001528135 0.0003000000 YES RMS step 0.0008491484 0.0020000000 YES MAX step 0.0028487990 0.0040000000 YES ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.06 Max(Dihed) 0.16 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0919 -0.000009 0.0000 1.0919 2. B(H 2,C 1) 1.0986 0.000011 -0.0000 1.0986 3. B(C 3,C 1) 1.4901 0.000003 -0.0001 1.4899 4. B(H 4,C 3) 1.0859 0.000024 -0.0001 1.0858 5. B(C 5,C 3) 1.3298 -0.000013 0.0000 1.3298 6. B(H 6,C 5) 1.0856 0.000003 -0.0000 1.0856 7. B(C 7,C 5) 1.4908 0.000094 -0.0002 1.4906 8. B(H 8,C 7) 1.0984 0.000002 -0.0000 1.0984 9. B(H 9,C 7) 1.0918 -0.000009 0.0000 1.0918 10. B(C 10,C 7) 1.5305 0.000153 -0.0001 1.5304 11. B(H 11,C 10) 1.0926 -0.000000 0.0000 1.0926 12. B(H 12,C 10) 1.0925 0.000004 -0.0000 1.0925 13. B(C 13,C 10) 1.5357 0.000086 0.0003 1.5360 14. B(C 13,C 1) 1.5312 0.000034 -0.0001 1.5311 15. B(H 14,C 13) 1.0923 -0.000007 0.0000 1.0924 16. B(H 15,C 13) 1.0924 0.000012 -0.0000 1.0924 17. A(H 0,C 1,H 2) 106.06 0.000002 -0.01 106.05 18. A(H 0,C 1,C 3) 111.23 -0.000016 0.01 111.24 19. A(H 2,C 1,C 13) 108.91 0.000048 -0.04 108.87 20. A(H 0,C 1,C 13) 110.01 0.000036 -0.01 110.00 21. A(C 3,C 1,C 13) 111.54 -0.000001 -0.00 111.54 22. A(H 2,C 1,C 3) 108.91 -0.000068 0.04 108.96 23. A(C 1,C 3,H 4) 119.62 -0.000042 0.01 119.64 24. A(C 1,C 3,C 5) 119.08 0.000017 -0.01 119.07 25. A(H 4,C 3,C 5) 121.30 0.000025 -0.01 121.29 26. A(C 3,C 5,H 6) 121.19 -0.000045 0.02 121.20 27. A(H 6,C 5,C 7) 119.81 0.000008 -0.01 119.80 28. A(C 3,C 5,C 7) 119.00 0.000036 -0.01 118.99 29. A(H 8,C 7,C 10) 108.77 0.000046 -0.00 108.77 30. A(C 5,C 7,C 10) 111.51 -0.000036 0.01 111.52 31. A(H 8,C 7,H 9) 106.16 0.000009 -0.03 106.13 32. A(H 9,C 7,C 10) 110.00 0.000079 -0.05 109.95 33. A(C 5,C 7,H 9) 111.37 -0.000050 0.01 111.38 34. A(C 5,C 7,H 8) 108.85 -0.000044 0.06 108.91 35. A(H 12,C 10,C 13) 109.07 -0.000025 0.03 109.10 36. A(H 11,C 10,C 13) 110.57 0.000055 -0.02 110.55 37. A(C 7,C 10,C 13) 113.89 -0.000049 0.01 113.90 38. A(H 11,C 10,H 12) 106.27 -0.000025 0.01 106.27 39. A(C 7,C 10,H 12) 107.89 0.000049 -0.03 107.86 40. A(C 7,C 10,H 11) 108.84 -0.000005 0.00 108.85 41. A(H 14,C 13,H 15) 106.19 0.000001 0.00 106.20 42. A(C 10,C 13,H 15) 109.14 0.000035 0.00 109.14 43. A(C 1,C 13,H 15) 107.81 -0.000100 0.06 107.87 44. A(C 10,C 13,H 14) 110.56 -0.000017 0.00 110.56 45. A(C 1,C 13,H 14) 108.88 0.000025 -0.04 108.85 46. A(C 1,C 13,C 10) 113.93 0.000050 -0.03 113.90 47. D(C 5,C 3,C 1,H 2) -76.13 -0.000029 0.07 -76.07 48. D(C 5,C 3,C 1,C 13) 44.10 -0.000014 0.04 44.14 49. D(H 4,C 3,C 1,H 0) -13.17 0.000011 0.03 -13.14 50. D(H 4,C 3,C 1,H 2) 103.37 -0.000037 0.06 103.43 51. D(H 4,C 3,C 1,C 13) -136.39 -0.000023 0.03 -136.36 52. D(C 5,C 3,C 1,H 0) 167.33 0.000019 0.04 167.37 53. D(H 6,C 5,C 3,C 1) 179.59 -0.000010 0.01 179.60 54. D(C 7,C 5,C 3,H 4) -179.50 0.000001 -0.00 -179.50 55. D(C 7,C 5,C 3,C 1) -0.00 -0.000007 -0.01 -0.01 56. D(H 6,C 5,C 3,H 4) 0.09 -0.000001 0.03 0.12 57. D(H 9,C 7,C 5,H 6) 12.87 -0.000032 0.05 12.92 58. D(H 9,C 7,C 5,C 3) -167.53 -0.000035 0.07 -167.46 59. D(C 10,C 7,C 5,C 3) -44.23 0.000005 0.02 -44.21 60. D(H 8,C 7,C 5,H 6) -103.83 0.000013 0.04 -103.79 61. D(H 8,C 7,C 5,C 3) 75.77 0.000011 0.07 75.83 62. D(C 10,C 7,C 5,H 6) 136.17 0.000007 -0.00 136.17 63. D(C 13,C 10,C 7,H 9) 166.04 -0.000029 -0.08 165.97 64. D(C 13,C 10,C 7,H 8) -78.08 0.000051 -0.14 -78.22 65. D(H 12,C 10,C 7,H 9) 44.81 -0.000001 -0.10 44.71 66. D(H 12,C 10,C 7,C 5) -79.26 0.000032 -0.09 -79.35 67. D(H 11,C 10,C 7,H 9) -70.10 0.000005 -0.09 -70.19 68. D(C 13,C 10,C 7,C 5) 41.97 0.000004 -0.06 41.91 69. D(H 11,C 10,C 7,H 8) 45.79 0.000085 -0.15 45.63 70. D(H 11,C 10,C 7,C 5) 165.83 0.000038 -0.08 165.76 71. D(H 12,C 10,C 7,H 8) 160.69 0.000079 -0.16 160.53 72. D(H 14,C 13,C 1,H 2) -45.28 -0.000039 -0.00 -45.28 73. D(H 14,C 13,C 1,H 0) 70.57 0.000011 -0.04 70.54 74. D(C 10,C 13,C 1,C 3) -41.60 0.000047 -0.07 -41.68 75. D(C 10,C 13,C 1,H 2) 78.63 -0.000006 -0.05 78.58 76. D(H 14,C 13,C 1,C 3) -165.51 0.000015 -0.03 -165.54 77. D(C 10,C 13,C 1,H 0) -165.52 0.000043 -0.09 -165.61 78. D(H 15,C 13,C 10,H 11) 116.30 0.000014 0.03 116.32 79. D(H 15,C 13,C 10,C 7) -120.78 0.000015 0.02 -120.76 80. D(H 14,C 13,C 10,H 12) -116.66 0.000015 0.01 -116.66 81. D(H 14,C 13,C 10,H 11) -0.16 0.000002 0.02 -0.13 82. D(H 14,C 13,C 10,C 7) 122.77 0.000003 0.02 122.78 83. D(C 1,C 13,C 10,H 12) 120.34 -0.000042 0.08 120.42 84. D(C 1,C 13,C 10,H 11) -123.16 -0.000055 0.09 -123.06 85. D(C 1,C 13,C 10,C 7) -0.23 -0.000054 0.09 -0.14 86. D(H 15,C 13,C 1,C 3) 79.68 0.000052 -0.04 79.64 87. D(H 15,C 13,C 1,H 2) -160.08 -0.000001 -0.02 -160.09 88. D(H 15,C 13,C 10,H 12) -0.21 0.000027 0.01 -0.20 89. D(H 15,C 13,C 1,H 0) -44.23 0.000048 -0.05 -44.28 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 13 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.316889 -0.808546 -0.565379 C 0.007220 0.226118 -0.694413 H 0.252298 0.337148 -1.759534 C -1.082723 1.180529 -0.346483 H -2.097861 0.814949 -0.224425 C -0.790810 2.469758 -0.201404 H -1.559003 3.196040 0.045506 C 0.618184 2.917391 -0.391560 H 0.843753 2.935772 -1.466409 H 0.763068 3.938649 -0.033701 C 1.605038 1.975974 0.302639 H 2.611925 2.185846 -0.066083 H 1.611198 2.222575 1.366898 C 1.268364 0.486933 0.133636 H 2.105920 -0.046481 -0.321568 H 1.121119 0.038844 1.118970 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.598834 -1.527930 -1.068412 1 C 6.0000 0 12.011 0.013643 0.427302 -1.312251 2 H 1.0000 0 1.008 0.476774 0.637117 -3.325037 3 C 6.0000 0 12.011 -2.046050 2.230876 -0.654758 4 H 1.0000 0 1.008 -3.964384 1.540031 -0.424101 5 C 6.0000 0 12.011 -1.494415 4.667166 -0.380598 6 H 1.0000 0 1.008 -2.946090 6.039641 0.085995 7 C 6.0000 0 12.011 1.168198 5.513070 -0.739941 8 H 1.0000 0 1.008 1.594463 5.547805 -2.771112 9 H 1.0000 0 1.008 1.441989 7.442967 -0.063685 10 C 6.0000 0 12.011 3.033083 3.734050 0.571904 11 H 1.0000 0 1.008 4.935823 4.130650 -0.124879 12 H 1.0000 0 1.008 3.044723 4.200058 2.583063 13 C 6.0000 0 12.011 2.396861 0.920170 0.252535 14 H 1.0000 0 1.008 3.979612 -0.087836 -0.607675 15 H 1.0000 0 1.008 2.118607 0.073405 2.114547 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.091890878485 0.00000000 0.00000000 H 2 1 0 1.098577803860 106.05528724 0.00000000 C 2 1 3 1.489942913982 111.23887496 118.32895827 H 4 2 1 1.085841786758 119.63573403 346.86418886 C 4 2 1 1.329801814117 119.07261774 167.36657218 H 6 4 2 1.085620562496 121.20304144 179.60520907 C 6 4 2 1.490569929801 118.99491234 0.00000000 H 8 6 4 1.098417160591 108.90385140 75.83499694 H 8 6 4 1.091797650630 111.37881427 192.54230553 C 8 6 4 1.530378977279 111.52745689 315.78994939 H 11 8 6 1.092621730278 108.84484392 165.75487112 H 11 8 6 1.092473689536 107.85904483 280.65402584 C 2 1 3 1.531069823991 109.99931758 242.42889771 H 14 2 1 1.092355386638 108.84507920 70.53467094 H 14 2 1 1.092404907984 107.87372948 315.71691683 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.063374728464 0.00000000 0.00000000 H 2 1 0 2.076011186100 106.05528724 0.00000000 C 2 1 3 2.815584062602 111.23887496 118.32895827 H 4 2 1 2.051943601740 119.63573403 346.86418886 C 4 2 1 2.512961241072 119.07261774 167.36657218 H 6 4 2 2.051525548471 121.20304144 179.60520907 C 6 4 2 2.816768950782 118.99491234 0.00000000 H 8 6 4 2.075707614316 108.90385140 75.83499694 H 8 6 4 2.063198553349 111.37881427 192.54230553 C 8 6 4 2.891997148168 111.52745689 315.78994939 H 11 8 6 2.064755838197 108.84484392 165.75487112 H 11 8 6 2.064476081738 107.85904483 280.65402584 C 2 1 3 2.893302659254 109.99931758 242.42889771 H 14 2 1 2.064252521659 108.84507920 70.53467094 H 14 2 1 2.064346103442 107.87372948 315.71691683 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4H basis set group => 1 Atom 5C basis set group => 2 Atom 6H basis set group => 1 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11H basis set group => 1 Atom 12H basis set group => 1 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4H basis set group => 1 Atom 5C basis set group => 2 Atom 6H basis set group => 1 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11H basis set group => 1 Atom 12H basis set group => 1 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15H 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 ... 180 # of primitive gaussian functions ... 356 # of contracted shells ... 106 # of contracted basis functions ... 246 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 224 # of primitive gaussian functions ... 580 # of contracted shells ... 140 # of contracted aux-basis functions ... 404 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.64 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) 5504 of 5671 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 ... 0.233 sec ( 0.004 min) One electron matrix time ... 0.031 sec ( 0.001 min) = 13.1% Schwartz matrix evaluation time ... 0.169 sec ( 0.003 min) = 72.6% Two index repulsion integral time ... 0.005 sec ( 0.000 min) = 2.0% Cholesky decomposition of V ... 0.003 sec ( 0.000 min) = 1.1% 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 .... 404 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... CHxene Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 46 Basis Dimension Dim .... 246 Nuclear Repulsion ENuc .... 238.2072679012 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 ... 3.821e-05 Time for diagonalization ... 0.010 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.015 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: CHxene.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) ... 17876 ( 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 ... 263 Average number of points per batch ... 62 Average number of grid points per atom ... 1028 Average number of shells per batch ... 77.09 (72.72%) Average number of basis functions per batch ... 185.15 (75.26%) Average number of large shells per batch ... 63.24 (82.03%) Average number of large basis fcns per batch ... 151.53 (81.84%) Maximum spatial batch extension ... 19.49, 16.57, 14.37 au Average spatial batch extension ... 0.51, 0.48, 0.49 au Time for grid setup = 0.058 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6680 ( 0.0 sec) # of grid points (after weights+screening) ... 6181 ( 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 ... 6181 Total number of batches ... 106 Average number of points per batch ... 58 Average number of grid points per atom ... 386 Average number of shells per batch ... 78.87 (74.40%) Average number of basis functions per batch ... 190.87 (77.59%) Average number of large shells per batch ... 65.80 (83.43%) Average number of large basis fcns per batch ... 158.73 (83.16%) Maximum spatial batch extension ... 12.68, 13.93, 14.03 au Average spatial batch extension ... 0.66, 0.67, 0.71 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 8596 ( 0.0 sec) # of grid points (after weights+screening) ... 7935 ( 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 ... 7935 Total number of batches ... 131 Average number of points per batch ... 60 Average number of grid points per atom ... 496 Average number of shells per batch ... 79.00 (74.53%) Average number of basis functions per batch ... 191.44 (77.82%) Average number of large shells per batch ... 64.44 (81.58%) Average number of large basis fcns per batch ... 154.56 (80.73%) Maximum spatial batch extension ... 13.86, 14.91, 14.89 au Average spatial batch extension ... 0.65, 0.66, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 15488 ( 0.0 sec) # of grid points (after weights+screening) ... 14282 ( 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 ... 14282 Total number of batches ... 233 Average number of points per batch ... 61 Average number of grid points per atom ... 893 Average number of shells per batch ... 77.42 (73.04%) Average number of basis functions per batch ... 186.06 (75.64%) Average number of large shells per batch ... 63.61 (82.17%) Average number of large basis fcns per batch ... 152.97 (82.21%) Maximum spatial batch extension ... 18.44, 16.11, 14.54 au Average spatial batch extension ... 0.52, 0.52, 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) Time for X-Grid setup = 0.234 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 451 GEPOL Volume ... 808.6883 GEPOL Surface-area ... 472.9165 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 -234.17033862 -234.1703386243 0.000086 0.000086 0.000026 0.000001 *** Restarting incremental Fock matrix formation *** 1 -234.17033879 -0.0000001638 0.000078 0.000113 0.000235 0.000006 2 -234.17033951 -0.0000007198 0.000007 0.000022 0.000017 0.000001 3 -234.17033951 0.0000000013 0.000009 0.000018 0.000007 0.000000 4 -234.17033951 -0.0000000075 0.000004 0.000013 0.000004 0.000000 5 -234.17033952 -0.0000000018 0.000005 0.000008 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 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) ... 71212 ( 0.0 sec) # of grid points (after weights+screening) ... 64588 ( 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 ... 64588 Total number of batches ... 1018 Average number of points per batch ... 63 Average number of grid points per atom ... 4037 Average number of shells per batch ... 71.22 (67.19%) Average number of basis functions per batch ... 170.44 (69.29%) Average number of large shells per batch ... 57.57 (80.84%) Average number of large basis fcns per batch ... 136.74 (80.22%) Maximum spatial batch extension ... 13.98, 14.19, 14.15 au Average spatial batch extension ... 0.32, 0.32, 0.32 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... -0.000110585 Integrated number of electrons ... 45.999785384 Previous integrated no of electrons ... 45.998613811 Old exchange energy = -4.028704949 Eh New exchange energy = -4.028705188 Eh Exchange energy change after final integration = -0.000000238 Eh Total energy after final integration = -234.170450336 Eh Final COS-X integration done in = 2.014 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.17045034 Eh -6372.10191 eV Components: Nuclear Repulsion : 238.20726790 Eh 6481.94930 eV Electronic Energy : -472.37771824 Eh -12854.05120 eV One Electron Energy: -786.61338377 Eh -21404.83837 eV Two Electron Energy: 314.23566554 Eh 8550.78717 eV CPCM Dielectric : -0.00258333 Eh -0.07030 eV Virial components: Potential Energy : -467.22432743 Eh -12713.82031 eV Kinetic Energy : 233.05387709 Eh 6341.71840 eV Virial Ratio : 2.00479105 DFT components: N(Alpha) : 22.999892692032 electrons N(Beta) : 22.999892692032 electrons N(Total) : 45.999785384063 electrons E(X) : -30.028241334553 Eh E(C) : -1.761695243437 Eh E(XC) : -31.789936577990 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03151028 Charge-correction : -0.00000166 Eh -0.00005 eV Free-energy (cav+disp) : 0.00353261 Eh 0.09613 eV Corrected G(solv) : -234.16691939 Eh -6372.00582 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.3997e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0723e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.7342e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 7.2229e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2253e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (CHxene.gbw) **** **** DENSITY FILE WAS UPDATED (CHxene.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CHxene.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.023389 -272.7503 1 1.0000 -10.023316 -272.7483 2 1.0000 -10.020623 -272.6750 3 1.0000 -10.020456 -272.6705 4 1.0000 -10.020364 -272.6680 5 1.0000 -10.019557 -272.6460 6 1.0000 -0.803385 -21.8612 7 1.0000 -0.708958 -19.2917 8 1.0000 -0.708851 -19.2888 9 1.0000 -0.591785 -16.1033 10 1.0000 -0.565322 -15.3832 11 1.0000 -0.472253 -12.8506 12 1.0000 -0.471425 -12.8281 13 1.0000 -0.449583 -12.2338 14 1.0000 -0.385567 -10.4918 15 1.0000 -0.376730 -10.2513 16 1.0000 -0.375016 -10.2047 17 1.0000 -0.355168 -9.6646 18 1.0000 -0.352969 -9.6048 19 1.0000 -0.301228 -8.1968 20 1.0000 -0.296210 -8.0603 21 1.0000 -0.276986 -7.5372 22 1.0000 -0.229758 -6.2520 23 0.0000 0.000592 0.0161 24 0.0000 0.027316 0.7433 25 0.0000 0.056433 1.5356 26 0.0000 0.067579 1.8389 27 0.0000 0.068726 1.8701 28 0.0000 0.081818 2.2264 29 0.0000 0.094336 2.5670 30 0.0000 0.110801 3.0151 31 0.0000 0.111602 3.0368 32 0.0000 0.140628 3.8267 33 0.0000 0.141324 3.8456 34 0.0000 0.162100 4.4110 35 0.0000 0.185703 5.0532 36 0.0000 0.197227 5.3668 37 0.0000 0.198769 5.4088 38 0.0000 0.213856 5.8193 39 0.0000 0.223589 6.0842 40 0.0000 0.238850 6.4994 41 0.0000 0.245039 6.6678 42 0.0000 0.248162 6.7528 43 0.0000 0.251711 6.8494 44 0.0000 0.255297 6.9470 45 0.0000 0.300985 8.1902 46 0.0000 0.307026 8.3546 47 0.0000 0.328095 8.9279 48 0.0000 0.335680 9.1343 49 0.0000 0.364034 9.9059 50 0.0000 0.377030 10.2595 51 0.0000 0.387886 10.5549 52 0.0000 0.390958 10.6385 53 0.0000 0.401542 10.9265 54 0.0000 0.405114 11.0237 55 0.0000 0.414901 11.2900 56 0.0000 0.419387 11.4121 57 0.0000 0.427080 11.6214 58 0.0000 0.427627 11.6363 59 0.0000 0.438073 11.9206 60 0.0000 0.447124 12.1669 61 0.0000 0.470018 12.7898 62 0.0000 0.473772 12.8920 63 0.0000 0.477755 13.0004 64 0.0000 0.483990 13.1700 65 0.0000 0.499946 13.6042 66 0.0000 0.545952 14.8561 67 0.0000 0.547495 14.8981 68 0.0000 0.572456 15.5773 69 0.0000 0.576629 15.6909 70 0.0000 0.608180 16.5494 71 0.0000 0.641294 17.4505 72 0.0000 0.695559 18.9271 73 0.0000 0.732114 19.9218 74 0.0000 0.735422 20.0119 75 0.0000 0.782602 21.2957 76 0.0000 0.829338 22.5674 77 0.0000 0.838828 22.8257 78 0.0000 0.842528 22.9264 79 0.0000 0.870800 23.6957 80 0.0000 0.901998 24.5446 81 0.0000 0.911935 24.8150 82 0.0000 0.919745 25.0275 83 0.0000 0.959087 26.0981 84 0.0000 0.960543 26.1377 85 0.0000 0.986414 26.8417 86 0.0000 0.988020 26.8854 87 0.0000 0.991510 26.9803 88 0.0000 1.029454 28.0129 89 0.0000 1.066229 29.0136 90 0.0000 1.096754 29.8442 91 0.0000 1.100133 29.9361 92 0.0000 1.115077 30.3428 93 0.0000 1.136002 30.9122 94 0.0000 1.166080 31.7306 95 0.0000 1.181369 32.1467 96 0.0000 1.228144 33.4195 97 0.0000 1.231554 33.5123 98 0.0000 1.270489 34.5718 99 0.0000 1.281614 34.8745 100 0.0000 1.319813 35.9139 101 0.0000 1.381190 37.5841 102 0.0000 1.408545 38.3285 103 0.0000 1.429040 38.8861 104 0.0000 1.437496 39.1163 105 0.0000 1.478513 40.2324 106 0.0000 1.495295 40.6891 107 0.0000 1.524940 41.4957 108 0.0000 1.536084 41.7990 109 0.0000 1.568768 42.6883 110 0.0000 1.575169 42.8625 111 0.0000 1.597196 43.4619 112 0.0000 1.606156 43.7057 113 0.0000 1.627685 44.2915 114 0.0000 1.643330 44.7173 115 0.0000 1.661883 45.2221 116 0.0000 1.689976 45.9866 117 0.0000 1.718578 46.7649 118 0.0000 1.725838 46.9624 119 0.0000 1.740208 47.3535 120 0.0000 1.767470 48.0953 121 0.0000 1.782575 48.5063 122 0.0000 1.807953 49.1969 123 0.0000 1.850435 50.3529 124 0.0000 1.885036 51.2944 125 0.0000 1.902634 51.7733 126 0.0000 1.905339 51.8469 127 0.0000 1.931546 52.5600 128 0.0000 1.955998 53.2254 129 0.0000 2.011632 54.7393 130 0.0000 2.030961 55.2653 131 0.0000 2.033515 55.3348 132 0.0000 2.067693 56.2648 133 0.0000 2.085275 56.7432 134 0.0000 2.128608 57.9224 135 0.0000 2.193653 59.6923 136 0.0000 2.196093 59.7587 137 0.0000 2.226363 60.5824 138 0.0000 2.235529 60.8318 139 0.0000 2.267969 61.7146 140 0.0000 2.325601 63.2828 141 0.0000 2.370993 64.5180 142 0.0000 2.413624 65.6780 143 0.0000 2.414456 65.7007 144 0.0000 2.432953 66.2040 145 0.0000 2.469238 67.1914 146 0.0000 2.492682 67.8293 147 0.0000 2.511318 68.3364 148 0.0000 2.529126 68.8210 149 0.0000 2.536578 69.0238 150 0.0000 2.553223 69.4767 151 0.0000 2.566660 69.8424 152 0.0000 2.610061 71.0234 153 0.0000 2.624317 71.4113 154 0.0000 2.646070 72.0032 155 0.0000 2.664654 72.5089 156 0.0000 2.664981 72.5178 157 0.0000 2.678256 72.8791 158 0.0000 2.684208 73.0410 159 0.0000 2.703542 73.5671 160 0.0000 2.716608 73.9227 161 0.0000 2.752420 74.8971 162 0.0000 2.786384 75.8214 163 0.0000 2.820177 76.7409 164 0.0000 2.825652 76.8899 165 0.0000 2.853545 77.6489 166 0.0000 2.861195 77.8571 167 0.0000 2.869263 78.0766 168 0.0000 2.873506 78.1921 169 0.0000 2.951616 80.3176 170 0.0000 2.954015 80.3828 171 0.0000 2.986478 81.2662 172 0.0000 2.994266 81.4781 173 0.0000 3.016522 82.0837 174 0.0000 3.037523 82.6552 175 0.0000 3.046573 82.9015 176 0.0000 3.070006 83.5391 177 0.0000 3.135142 85.3115 178 0.0000 3.159233 85.9671 179 0.0000 3.179482 86.5181 180 0.0000 3.194294 86.9212 181 0.0000 3.204060 87.1869 182 0.0000 3.219790 87.6150 183 0.0000 3.221866 87.6714 184 0.0000 3.231241 87.9265 185 0.0000 3.267432 88.9114 186 0.0000 3.288395 89.4818 187 0.0000 3.292456 89.5923 188 0.0000 3.294850 89.6574 189 0.0000 3.329050 90.5880 190 0.0000 3.329707 90.6059 191 0.0000 3.359180 91.4079 192 0.0000 3.397042 92.4382 193 0.0000 3.413657 92.8903 194 0.0000 3.440155 93.6114 195 0.0000 3.459742 94.1444 196 0.0000 3.478767 94.6621 197 0.0000 3.479864 94.6919 198 0.0000 3.519622 95.7738 199 0.0000 3.533011 96.1381 200 0.0000 3.594600 97.8140 201 0.0000 3.616510 98.4102 202 0.0000 3.631728 98.8243 203 0.0000 3.667576 99.7998 204 0.0000 3.676940 100.0546 205 0.0000 3.745614 101.9233 206 0.0000 3.796556 103.3095 207 0.0000 3.844623 104.6175 208 0.0000 3.890369 105.8623 209 0.0000 3.901209 106.1573 210 0.0000 3.939195 107.1909 211 0.0000 3.939807 107.2076 212 0.0000 3.944904 107.3463 213 0.0000 4.009952 109.1163 214 0.0000 4.014924 109.2516 215 0.0000 4.028812 109.6295 216 0.0000 4.075082 110.8886 217 0.0000 4.090002 111.2946 218 0.0000 4.173312 113.5616 219 0.0000 4.221731 114.8791 220 0.0000 4.227867 115.0461 221 0.0000 4.238773 115.3429 222 0.0000 4.251956 115.7016 223 0.0000 4.304032 117.1187 224 0.0000 4.332317 117.8883 225 0.0000 4.423246 120.3626 226 0.0000 4.479291 121.8877 227 0.0000 4.486393 122.0810 228 0.0000 4.527899 123.2104 229 0.0000 4.592804 124.9766 230 0.0000 4.686114 127.5156 231 0.0000 4.746976 129.1718 232 0.0000 4.764768 129.6559 233 0.0000 4.778724 130.0357 234 0.0000 4.809983 130.8863 235 0.0000 4.878991 132.7641 236 0.0000 4.916952 133.7971 237 0.0000 5.045911 137.3062 238 0.0000 5.127021 139.5133 239 0.0000 5.231954 142.3687 240 0.0000 22.074263 600.6712 241 0.0000 22.298651 606.7771 242 0.0000 22.399079 609.5099 243 0.0000 22.492061 612.0401 244 0.0000 22.613513 615.3450 245 0.0000 22.860945 622.0779 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.023389 -272.7503 1 1.0000 -10.023316 -272.7483 2 1.0000 -10.020623 -272.6750 3 1.0000 -10.020456 -272.6705 4 1.0000 -10.020364 -272.6680 5 1.0000 -10.019557 -272.6460 6 1.0000 -0.803385 -21.8612 7 1.0000 -0.708958 -19.2917 8 1.0000 -0.708851 -19.2888 9 1.0000 -0.591785 -16.1033 10 1.0000 -0.565322 -15.3832 11 1.0000 -0.472253 -12.8506 12 1.0000 -0.471425 -12.8281 13 1.0000 -0.449583 -12.2338 14 1.0000 -0.385567 -10.4918 15 1.0000 -0.376730 -10.2513 16 1.0000 -0.375016 -10.2047 17 1.0000 -0.355168 -9.6646 18 1.0000 -0.352969 -9.6048 19 1.0000 -0.301228 -8.1968 20 1.0000 -0.296210 -8.0603 21 1.0000 -0.276986 -7.5372 22 1.0000 -0.229758 -6.2520 23 0.0000 0.000592 0.0161 24 0.0000 0.027316 0.7433 25 0.0000 0.056433 1.5356 26 0.0000 0.067579 1.8389 27 0.0000 0.068726 1.8701 28 0.0000 0.081818 2.2264 29 0.0000 0.094336 2.5670 30 0.0000 0.110801 3.0151 31 0.0000 0.111602 3.0368 32 0.0000 0.140628 3.8267 33 0.0000 0.141324 3.8456 34 0.0000 0.162100 4.4110 35 0.0000 0.185703 5.0532 36 0.0000 0.197227 5.3668 37 0.0000 0.198769 5.4088 38 0.0000 0.213856 5.8193 39 0.0000 0.223589 6.0842 40 0.0000 0.238850 6.4994 41 0.0000 0.245039 6.6678 42 0.0000 0.248162 6.7528 43 0.0000 0.251711 6.8494 44 0.0000 0.255297 6.9470 45 0.0000 0.300985 8.1902 46 0.0000 0.307026 8.3546 47 0.0000 0.328095 8.9279 48 0.0000 0.335680 9.1343 49 0.0000 0.364034 9.9059 50 0.0000 0.377030 10.2595 51 0.0000 0.387886 10.5549 52 0.0000 0.390958 10.6385 53 0.0000 0.401542 10.9265 54 0.0000 0.405114 11.0237 55 0.0000 0.414901 11.2900 56 0.0000 0.419387 11.4121 57 0.0000 0.427080 11.6214 58 0.0000 0.427627 11.6363 59 0.0000 0.438073 11.9206 60 0.0000 0.447124 12.1669 61 0.0000 0.470018 12.7898 62 0.0000 0.473772 12.8920 63 0.0000 0.477755 13.0004 64 0.0000 0.483990 13.1700 65 0.0000 0.499946 13.6042 66 0.0000 0.545952 14.8561 67 0.0000 0.547495 14.8981 68 0.0000 0.572456 15.5773 69 0.0000 0.576629 15.6909 70 0.0000 0.608180 16.5494 71 0.0000 0.641294 17.4505 72 0.0000 0.695559 18.9271 73 0.0000 0.732114 19.9218 74 0.0000 0.735422 20.0119 75 0.0000 0.782602 21.2957 76 0.0000 0.829338 22.5674 77 0.0000 0.838828 22.8257 78 0.0000 0.842528 22.9264 79 0.0000 0.870800 23.6957 80 0.0000 0.901998 24.5446 81 0.0000 0.911935 24.8150 82 0.0000 0.919745 25.0275 83 0.0000 0.959087 26.0981 84 0.0000 0.960543 26.1377 85 0.0000 0.986414 26.8417 86 0.0000 0.988020 26.8854 87 0.0000 0.991510 26.9803 88 0.0000 1.029454 28.0129 89 0.0000 1.066229 29.0136 90 0.0000 1.096754 29.8442 91 0.0000 1.100133 29.9361 92 0.0000 1.115077 30.3428 93 0.0000 1.136002 30.9122 94 0.0000 1.166080 31.7306 95 0.0000 1.181369 32.1467 96 0.0000 1.228144 33.4195 97 0.0000 1.231554 33.5123 98 0.0000 1.270489 34.5718 99 0.0000 1.281614 34.8745 100 0.0000 1.319813 35.9139 101 0.0000 1.381190 37.5841 102 0.0000 1.408545 38.3285 103 0.0000 1.429040 38.8861 104 0.0000 1.437496 39.1163 105 0.0000 1.478513 40.2324 106 0.0000 1.495295 40.6891 107 0.0000 1.524940 41.4957 108 0.0000 1.536084 41.7990 109 0.0000 1.568768 42.6883 110 0.0000 1.575169 42.8625 111 0.0000 1.597196 43.4619 112 0.0000 1.606156 43.7057 113 0.0000 1.627685 44.2915 114 0.0000 1.643330 44.7173 115 0.0000 1.661883 45.2221 116 0.0000 1.689976 45.9866 117 0.0000 1.718578 46.7649 118 0.0000 1.725838 46.9624 119 0.0000 1.740208 47.3535 120 0.0000 1.767470 48.0953 121 0.0000 1.782575 48.5063 122 0.0000 1.807953 49.1969 123 0.0000 1.850435 50.3529 124 0.0000 1.885036 51.2944 125 0.0000 1.902634 51.7733 126 0.0000 1.905339 51.8469 127 0.0000 1.931546 52.5600 128 0.0000 1.955998 53.2254 129 0.0000 2.011632 54.7393 130 0.0000 2.030961 55.2653 131 0.0000 2.033515 55.3348 132 0.0000 2.067693 56.2648 133 0.0000 2.085275 56.7432 134 0.0000 2.128608 57.9224 135 0.0000 2.193653 59.6923 136 0.0000 2.196093 59.7587 137 0.0000 2.226363 60.5824 138 0.0000 2.235529 60.8318 139 0.0000 2.267969 61.7146 140 0.0000 2.325601 63.2828 141 0.0000 2.370993 64.5180 142 0.0000 2.413624 65.6780 143 0.0000 2.414456 65.7007 144 0.0000 2.432953 66.2040 145 0.0000 2.469238 67.1914 146 0.0000 2.492682 67.8293 147 0.0000 2.511318 68.3364 148 0.0000 2.529126 68.8210 149 0.0000 2.536578 69.0238 150 0.0000 2.553223 69.4767 151 0.0000 2.566660 69.8424 152 0.0000 2.610061 71.0234 153 0.0000 2.624317 71.4113 154 0.0000 2.646070 72.0032 155 0.0000 2.664654 72.5089 156 0.0000 2.664981 72.5178 157 0.0000 2.678256 72.8791 158 0.0000 2.684208 73.0410 159 0.0000 2.703542 73.5671 160 0.0000 2.716608 73.9227 161 0.0000 2.752420 74.8971 162 0.0000 2.786384 75.8214 163 0.0000 2.820177 76.7409 164 0.0000 2.825652 76.8899 165 0.0000 2.853545 77.6489 166 0.0000 2.861195 77.8571 167 0.0000 2.869263 78.0766 168 0.0000 2.873506 78.1921 169 0.0000 2.951616 80.3176 170 0.0000 2.954015 80.3828 171 0.0000 2.986478 81.2662 172 0.0000 2.994266 81.4781 173 0.0000 3.016522 82.0837 174 0.0000 3.037523 82.6552 175 0.0000 3.046573 82.9015 176 0.0000 3.070006 83.5391 177 0.0000 3.135142 85.3115 178 0.0000 3.159233 85.9671 179 0.0000 3.179482 86.5181 180 0.0000 3.194294 86.9212 181 0.0000 3.204060 87.1869 182 0.0000 3.219790 87.6150 183 0.0000 3.221866 87.6714 184 0.0000 3.231241 87.9265 185 0.0000 3.267432 88.9114 186 0.0000 3.288395 89.4818 187 0.0000 3.292456 89.5923 188 0.0000 3.294850 89.6574 189 0.0000 3.329050 90.5880 190 0.0000 3.329707 90.6059 191 0.0000 3.359180 91.4079 192 0.0000 3.397042 92.4382 193 0.0000 3.413657 92.8903 194 0.0000 3.440155 93.6114 195 0.0000 3.459742 94.1444 196 0.0000 3.478767 94.6621 197 0.0000 3.479864 94.6919 198 0.0000 3.519622 95.7738 199 0.0000 3.533011 96.1381 200 0.0000 3.594600 97.8140 201 0.0000 3.616510 98.4102 202 0.0000 3.631728 98.8243 203 0.0000 3.667576 99.7998 204 0.0000 3.676940 100.0546 205 0.0000 3.745614 101.9233 206 0.0000 3.796556 103.3095 207 0.0000 3.844623 104.6175 208 0.0000 3.890369 105.8623 209 0.0000 3.901209 106.1573 210 0.0000 3.939195 107.1909 211 0.0000 3.939807 107.2076 212 0.0000 3.944904 107.3463 213 0.0000 4.009952 109.1163 214 0.0000 4.014924 109.2516 215 0.0000 4.028812 109.6295 216 0.0000 4.075082 110.8886 217 0.0000 4.090002 111.2946 218 0.0000 4.173312 113.5616 219 0.0000 4.221731 114.8791 220 0.0000 4.227867 115.0461 221 0.0000 4.238773 115.3429 222 0.0000 4.251956 115.7016 223 0.0000 4.304032 117.1187 224 0.0000 4.332317 117.8883 225 0.0000 4.423246 120.3626 226 0.0000 4.479291 121.8877 227 0.0000 4.486393 122.0810 228 0.0000 4.527899 123.2104 229 0.0000 4.592804 124.9766 230 0.0000 4.686114 127.5156 231 0.0000 4.746976 129.1718 232 0.0000 4.764768 129.6559 233 0.0000 4.778724 130.0357 234 0.0000 4.809983 130.8863 235 0.0000 4.878991 132.7641 236 0.0000 4.916952 133.7971 237 0.0000 5.045911 137.3062 238 0.0000 5.127021 139.5133 239 0.0000 5.231954 142.3687 240 0.0000 22.074263 600.6712 241 0.0000 22.298651 606.7771 242 0.0000 22.399079 609.5099 243 0.0000 22.492061 612.0401 244 0.0000 22.613513 615.3450 245 0.0000 22.860945 622.0779 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.113298 0.000000 1 C : -0.118284 0.000000 2 H : 0.084374 0.000000 3 C : -0.217287 0.000000 4 H : 0.129128 0.000000 5 C : -0.215667 0.000000 6 H : 0.117276 0.000000 7 C : -0.106863 0.000000 8 H : 0.082674 0.000000 9 H : 0.120703 0.000000 10 C : -0.195737 0.000000 11 H : 0.101096 0.000000 12 H : 0.093034 0.000000 13 C : -0.179259 0.000000 14 H : 0.098624 0.000000 15 H : 0.092890 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.865324 s : 0.865324 pz : 0.004612 p : 0.021378 px : 0.005175 py : 0.011591 1 C s : 3.069809 s : 3.069809 pz : 1.002842 p : 2.943464 px : 0.934466 py : 1.006156 dz2 : 0.026532 d : 0.099358 dxz : 0.016171 dyz : 0.008949 dx2y2 : 0.026982 dxy : 0.020724 f0 : 0.000781 f : 0.005653 f+1 : 0.001184 f-1 : 0.000309 f+2 : 0.000394 f-2 : 0.000851 f+3 : 0.001223 f-3 : 0.000911 2 H s : 0.894570 s : 0.894570 pz : 0.011626 p : 0.021056 px : 0.004888 py : 0.004542 3 C s : 3.182700 s : 3.182700 pz : 0.989394 p : 2.934554 px : 0.970560 py : 0.974600 dz2 : 0.006750 d : 0.093176 dxz : 0.006724 dyz : 0.018632 dx2y2 : 0.031757 dxy : 0.029313 f0 : 0.001115 f : 0.006858 f+1 : 0.000839 f-1 : 0.000661 f+2 : 0.000636 f-2 : 0.000783 f+3 : 0.001444 f-3 : 0.001379 4 H s : 0.848755 s : 0.848755 pz : 0.005267 p : 0.022117 px : 0.012026 py : 0.004825 5 C s : 3.248027 s : 3.248027 pz : 0.984002 p : 2.864198 px : 0.941090 py : 0.939106 dz2 : 0.005886 d : 0.096501 dxz : 0.013824 dyz : 0.014886 dx2y2 : 0.019533 dxy : 0.042371 f0 : 0.001180 f : 0.006940 f+1 : 0.000725 f-1 : 0.000571 f+2 : 0.001091 f-2 : 0.000374 f+3 : 0.001728 f-3 : 0.001272 6 H s : 0.861147 s : 0.861147 pz : 0.005543 p : 0.021577 px : 0.008482 py : 0.007553 7 C s : 3.039755 s : 3.039755 pz : 0.999442 p : 2.963970 px : 0.931936 py : 1.032592 dz2 : 0.023523 d : 0.097508 dxz : 0.019612 dyz : 0.007641 dx2y2 : 0.029394 dxy : 0.017338 f0 : 0.000946 f : 0.005631 f+1 : 0.000754 f-1 : 0.000355 f+2 : 0.000707 f-2 : 0.000517 f+3 : 0.001154 f-3 : 0.001197 8 H s : 0.895868 s : 0.895868 pz : 0.011878 p : 0.021458 px : 0.004888 py : 0.004692 9 H s : 0.857872 s : 0.857872 pz : 0.005170 p : 0.021425 px : 0.004665 py : 0.011590 10 C s : 3.147527 s : 3.147527 pz : 1.018506 p : 2.948068 px : 0.998249 py : 0.931312 dz2 : 0.022165 d : 0.094603 dxz : 0.006300 dyz : 0.019624 dx2y2 : 0.026420 dxy : 0.020094 f0 : 0.000952 f : 0.005539 f+1 : 0.000376 f-1 : 0.000682 f+2 : 0.000815 f-2 : 0.000434 f+3 : 0.001294 f-3 : 0.000986 11 H s : 0.877401 s : 0.877401 pz : 0.005248 p : 0.021503 px : 0.011386 py : 0.004869 12 H s : 0.885567 s : 0.885567 pz : 0.011708 p : 0.021399 px : 0.004724 py : 0.004967 13 C s : 3.137651 s : 3.137651 pz : 1.010002 p : 2.939806 px : 0.973907 py : 0.955897 dz2 : 0.019933 d : 0.096204 dxz : 0.009456 dyz : 0.022585 dx2y2 : 0.015795 dxy : 0.028434 f0 : 0.000633 f : 0.005598 f+1 : 0.000825 f-1 : 0.000572 f+2 : 0.000894 f-2 : 0.000582 f+3 : 0.000895 f-3 : 0.001197 14 H s : 0.880253 s : 0.880253 pz : 0.005596 p : 0.021123 px : 0.009063 py : 0.006464 15 H s : 0.885984 s : 0.885984 pz : 0.010381 p : 0.021126 px : 0.004750 py : 0.005995 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.143137 0.000000 1 C : -0.261392 0.000000 2 H : 0.151135 0.000000 3 C : -0.191235 0.000000 4 H : 0.141393 0.000000 5 C : -0.189805 0.000000 6 H : 0.141424 0.000000 7 C : -0.261770 0.000000 8 H : 0.151230 0.000000 9 H : 0.143245 0.000000 10 C : -0.260776 0.000000 11 H : 0.137276 0.000000 12 H : 0.139203 0.000000 13 C : -0.259945 0.000000 14 H : 0.137606 0.000000 15 H : 0.139274 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.796981 s : 0.796981 pz : 0.013796 p : 0.059882 px : 0.014677 py : 0.031409 1 C s : 2.766226 s : 2.766226 pz : 1.020536 p : 3.054112 px : 1.023295 py : 1.010281 dz2 : 0.108248 d : 0.401043 dxz : 0.075955 dyz : 0.029078 dx2y2 : 0.103473 dxy : 0.084290 f0 : 0.004135 f : 0.040011 f+1 : 0.006758 f-1 : 0.003064 f+2 : 0.004777 f-2 : 0.007429 f+3 : 0.007899 f-3 : 0.005949 2 H s : 0.788961 s : 0.788961 pz : 0.032187 p : 0.059905 px : 0.014220 py : 0.013497 3 C s : 2.780952 s : 2.780952 pz : 0.907644 p : 2.971390 px : 0.981222 py : 1.082524 dz2 : 0.034697 d : 0.395547 dxz : 0.025416 dyz : 0.069584 dx2y2 : 0.128897 dxy : 0.136953 f0 : 0.003121 f : 0.043347 f+1 : 0.003719 f-1 : 0.004380 f+2 : 0.004724 f-2 : 0.005026 f+3 : 0.011849 f-3 : 0.010528 4 H s : 0.797419 s : 0.797419 pz : 0.014573 p : 0.061189 px : 0.032956 py : 0.013660 5 C s : 2.781393 s : 2.781393 pz : 0.906603 p : 2.970568 px : 0.991645 py : 1.072319 dz2 : 0.025565 d : 0.394580 dxz : 0.052721 dyz : 0.049831 dx2y2 : 0.103212 dxy : 0.163251 f0 : 0.003377 f : 0.043263 f+1 : 0.003554 f-1 : 0.003969 f+2 : 0.007846 f-2 : 0.001960 f+3 : 0.012581 f-3 : 0.009976 6 H s : 0.797289 s : 0.797289 pz : 0.015450 p : 0.061286 px : 0.024551 py : 0.021284 7 C s : 2.766310 s : 2.766310 pz : 1.022718 p : 3.054375 px : 1.024433 py : 1.007224 dz2 : 0.096841 d : 0.401040 dxz : 0.076009 dyz : 0.034403 dx2y2 : 0.115090 dxy : 0.078696 f0 : 0.005093 f : 0.040045 f+1 : 0.005274 f-1 : 0.002470 f+2 : 0.006461 f-2 : 0.005719 f+3 : 0.007090 f-3 : 0.007939 8 H s : 0.788838 s : 0.788838 pz : 0.032918 p : 0.059932 px : 0.013767 py : 0.013247 9 H s : 0.796873 s : 0.796873 pz : 0.015944 p : 0.059883 px : 0.012905 py : 0.031034 10 C s : 2.778948 s : 2.778948 pz : 1.029932 p : 3.051581 px : 1.007855 py : 1.013794 dz2 : 0.091562 d : 0.391509 dxz : 0.032862 dyz : 0.075569 dx2y2 : 0.110719 dxy : 0.080797 f0 : 0.005116 f : 0.038739 f+1 : 0.002516 f-1 : 0.005037 f+2 : 0.006846 f-2 : 0.005249 f+3 : 0.008008 f-3 : 0.005967 11 H s : 0.802270 s : 0.802270 pz : 0.016229 p : 0.060454 px : 0.030577 py : 0.013648 12 H s : 0.800304 s : 0.800304 pz : 0.033033 p : 0.060494 px : 0.013506 py : 0.013955 13 C s : 2.778834 s : 2.778834 pz : 1.030511 p : 3.051623 px : 1.009062 py : 1.012049 dz2 : 0.073482 d : 0.390850 dxz : 0.052439 dyz : 0.084843 dx2y2 : 0.078689 dxy : 0.101398 f0 : 0.004115 f : 0.038637 f+1 : 0.005181 f-1 : 0.005099 f+2 : 0.005556 f-2 : 0.005113 f+3 : 0.005902 f-3 : 0.007672 14 H s : 0.801818 s : 0.801818 pz : 0.017525 p : 0.060576 px : 0.025294 py : 0.017758 15 H s : 0.800160 s : 0.800160 pz : 0.030371 p : 0.060566 px : 0.014017 py : 0.016178 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.8867 1.0000 0.1133 0.9650 0.9650 -0.0000 1 C 6.1183 6.0000 -0.1183 4.0669 4.0669 0.0000 2 H 0.9156 1.0000 0.0844 0.9699 0.9699 0.0000 3 C 6.2173 6.0000 -0.2173 3.9667 3.9667 -0.0000 4 H 0.8709 1.0000 0.1291 0.9612 0.9612 -0.0000 5 C 6.2157 6.0000 -0.2157 3.9987 3.9987 -0.0000 6 H 0.8827 1.0000 0.1173 0.9673 0.9673 -0.0000 7 C 6.1069 6.0000 -0.1069 4.0382 4.0382 -0.0000 8 H 0.9173 1.0000 0.0827 0.9713 0.9713 -0.0000 9 H 0.8793 1.0000 0.1207 0.9608 0.9608 -0.0000 10 C 6.1957 6.0000 -0.1957 4.0431 4.0431 -0.0000 11 H 0.8989 1.0000 0.1011 0.9634 0.9634 -0.0000 12 H 0.9070 1.0000 0.0930 0.9719 0.9719 -0.0000 13 C 6.1793 6.0000 -0.1793 4.0458 4.0458 0.0000 14 H 0.9014 1.0000 0.0986 0.9680 0.9680 -0.0000 15 H 0.9071 1.0000 0.0929 0.9732 0.9732 0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9508 B( 1-C , 2-H ) : 0.8960 B( 1-C , 3-C ) : 1.0620 B( 1-C , 13-C ) : 1.0729 B( 3-C , 4-H ) : 0.9591 B( 3-C , 5-C ) : 1.9027 B( 5-C , 6-H ) : 0.9706 B( 5-C , 7-C ) : 1.0635 B( 7-C , 8-H ) : 0.8907 B( 7-C , 9-H ) : 0.9476 B( 7-C , 10-C ) : 1.0622 B( 10-C , 11-H ) : 0.9431 B( 10-C , 12-H ) : 0.9502 B( 10-C , 13-C ) : 1.0621 B( 13-C , 14-H ) : 0.9418 B( 13-C , 15-H ) : 0.9480 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 13 sec Total time .... 13.918 sec Sum of individual times .... 13.629 sec ( 97.9%) Fock matrix formation .... 12.847 sec ( 92.3%) Split-RI-J .... 1.340 sec ( 10.4% of F) Chain of spheres X .... 8.671 sec ( 67.5% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 0.920 sec ( 7.2% of F) Basis function eval. .... 0.161 sec ( 17.6% of XC) Density eval. .... 0.227 sec ( 24.7% of XC) XC-Functional eval. .... 0.016 sec ( 1.7% of XC) XC-Potential eval. .... 0.448 sec ( 48.7% of XC) Diagonalization .... 0.014 sec ( 0.1%) Density matrix formation .... 0.013 sec ( 0.1%) Population analysis .... 0.023 sec ( 0.2%) Initial guess .... 0.028 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.018 sec ( 0.1%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.072 sec ( 0.5%) Grid generation .... 0.633 sec ( 4.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.170450336409 ------------------------- -------------------- *** 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 ... CHxene.gbw Electron density file ... CHxene.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.572797, 2.901223 -0.375092) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.96878 0.45763 -0.11902 Nuclear contribution : 2.16195 -0.50457 0.07428 ----------------------------------------- Total Dipole Moment : 0.19317 -0.04694 -0.04474 ----------------------------------------- Magnitude (a.u.) : 0.20376 Magnitude (Debye) : 0.51792 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.157011 0.154914 0.087997 Rotational constants in MHz : 4707.077910 4644.209449 2638.079971 Dipole components along the rotational axes: x,y,z [a.u.] : 0.186039 0.009001 -0.082624 x,y,z [Debye]: 0.472874 0.022877 -0.210013 ************************************************************ * 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 ... 16 Basis set dimensions ... 246 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 ( 13.1 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.2 sec) Transforming the overlap derivative matrices ... done ( 0.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 1.5 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 ( 20.9 sec) Exchange-correlation integral derivatives ... done ( 35.6 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 10.3 sec) XC Response fock operator R(S(x)) ... done ( 11.3 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 0.3 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002036377688 CP-SCF ITERATION 2: 0.000214367879 CP-SCF ITERATION 3: 0.000005750019 CP-SCF ITERATION 4: 0.000000369433 CP-SCF ITERATION 5: 0.000000030192 CP-SCF ITERATION 6: 0.000000009835 ... done ( 75.9 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 ( 0.6 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 97.0 sec) Exchange-correlation Hessian ... done ( 13.3 sec) Dipol derivatives ... done ( 0.8 sec) Total SCF Hessian time: 0 days 0 hours 4 min 45 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 281.5 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: -52.22 cm**-1 ***imaginary mode*** 7: 174.21 cm**-1 8: 416.49 cm**-1 9: 438.77 cm**-1 10: 529.49 cm**-1 11: 682.45 cm**-1 12: 693.90 cm**-1 13: 754.33 cm**-1 14: 827.55 cm**-1 15: 896.70 cm**-1 16: 939.76 cm**-1 17: 955.36 cm**-1 18: 961.53 cm**-1 19: 987.82 cm**-1 20: 1052.70 cm**-1 21: 1076.75 cm**-1 22: 1090.73 cm**-1 23: 1142.91 cm**-1 24: 1160.09 cm**-1 25: 1221.53 cm**-1 26: 1226.59 cm**-1 27: 1272.41 cm**-1 28: 1302.75 cm**-1 29: 1322.23 cm**-1 30: 1336.77 cm**-1 31: 1362.05 cm**-1 32: 1396.99 cm**-1 33: 1442.52 cm**-1 34: 1445.42 cm**-1 35: 1455.59 cm**-1 36: 1469.15 cm**-1 37: 1695.20 cm**-1 38: 2987.88 cm**-1 39: 2993.59 cm**-1 40: 3032.09 cm**-1 41: 3046.30 cm**-1 42: 3066.08 cm**-1 43: 3077.36 cm**-1 44: 3078.30 cm**-1 45: 3091.61 cm**-1 46: 3144.66 cm**-1 47: 3167.25 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 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.042578 0.095350 -0.070785 -0.076869 -0.176845 0.057778 1 -0.004740 0.050962 0.003775 -0.110942 0.072145 -0.058436 2 0.143991 -0.383866 0.331984 0.125881 0.071831 -0.124304 3 -0.038115 0.047214 -0.041996 -0.028188 0.130667 0.004360 4 -0.018123 0.098088 -0.043483 -0.151482 -0.024225 -0.025548 5 0.049064 -0.111742 0.001366 -0.082266 0.064941 0.004722 6 -0.150904 0.138097 -0.054867 -0.070537 0.291665 -0.087895 7 -0.095124 0.384875 -0.411483 -0.330176 -0.158619 0.155004 8 0.015969 -0.060643 -0.040750 -0.105761 0.086737 -0.003825 9 -0.003995 0.009707 -0.044910 0.124911 0.159236 0.051047 10 0.018734 -0.011358 0.020110 -0.035652 0.147620 -0.024564 11 0.053581 0.074723 -0.191960 0.029881 -0.102559 0.086612 12 -0.007968 0.057201 -0.080916 0.143452 0.183875 -0.086538 13 0.042484 -0.077216 0.061642 0.021074 0.034340 0.120194 14 0.092547 0.264312 -0.361219 0.357633 -0.223471 -0.626485 15 0.014274 0.010124 0.037946 0.127025 -0.086769 0.056209 16 0.026123 -0.009659 -0.041671 -0.028648 0.175993 -0.022335 17 -0.048982 0.073926 0.188870 0.034381 0.138716 0.090742 18 0.029313 0.072011 0.080963 0.105376 -0.162691 -0.092810 19 0.053680 -0.011917 -0.055036 -0.156894 0.060927 0.063469 20 -0.083691 0.269513 0.359304 0.346237 0.235196 -0.627661 21 0.029179 0.006490 0.018847 0.043168 -0.125551 0.016196 22 -0.021248 -0.082933 -0.058798 0.161859 0.046724 0.021186 23 -0.052612 -0.132389 -0.012465 -0.047347 -0.062298 0.006435 24 0.096863 -0.035628 -0.128708 0.079595 -0.327714 -0.147406 25 -0.141142 -0.384790 -0.399164 0.337471 0.002633 -0.081650 26 -0.041352 -0.146077 -0.048627 -0.031902 -0.104220 -0.035615 27 0.042830 0.082613 0.080761 -0.025940 0.193602 0.080111 28 0.007671 -0.005124 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-0.000983 0.001563 0.000385 0.000029 21 0.010391 -0.026842 0.012035 -0.013846 -0.000856 -0.001110 22 0.011146 -0.056977 0.010651 -0.013079 -0.006529 -0.010252 23 -0.007033 -0.001786 -0.047815 0.052277 -0.003330 -0.006761 24 -0.053889 -0.028236 -0.136065 0.146757 -0.003742 -0.009105 25 -0.098171 -0.012658 -0.003910 0.000650 -0.002450 -0.002831 26 -0.018150 -0.011926 0.637331 -0.700013 0.011323 0.033183 27 -0.023537 -0.256773 -0.015425 0.018084 0.012989 0.020890 28 -0.026637 -0.053133 -0.125708 0.150772 0.079383 0.125754 29 0.114595 0.078560 -0.058126 0.069285 0.028653 0.046157 30 0.045217 -0.001287 -0.003388 0.004384 0.038810 0.033507 31 0.018937 0.018833 -0.000020 0.000173 0.017739 0.016220 32 0.032400 -0.007067 0.003556 -0.006441 0.029937 0.023487 33 -0.111916 0.034379 0.041413 -0.054733 -0.467436 -0.404767 34 -0.128142 -0.038425 0.009379 -0.013928 -0.090829 -0.079582 35 -0.435870 0.061728 -0.014674 0.018422 0.188187 0.162697 36 -0.444198 0.043385 -0.000836 0.001063 0.011695 0.010603 37 -0.137210 -0.018515 -0.008523 0.014301 -0.119364 -0.096680 38 0.056069 -0.001559 -0.032171 0.061476 -0.541314 -0.438698 39 0.032310 -0.008699 -0.003343 -0.003619 -0.021572 0.023972 40 -0.045455 -0.014524 0.000602 0.000433 0.032493 -0.038928 41 0.026410 -0.010865 0.004118 0.006001 -0.021199 0.024312 42 -0.028347 0.045127 0.035109 0.038138 0.325643 -0.373940 43 0.271125 0.005796 -0.023673 -0.027506 -0.197258 0.227481 44 -0.417780 0.067615 -0.018844 -0.020258 -0.188320 0.217009 45 -0.367501 0.047683 0.005128 0.007485 -0.074352 0.086731 46 0.316683 -0.002039 0.016998 0.024350 -0.188367 0.217701 47 0.113285 0.000270 -0.034628 -0.053236 0.438054 -0.506540 42 43 44 45 46 47 0 -0.073189 0.242599 0.117289 -0.058247 0.020901 -0.013301 1 -0.233437 0.769195 0.373869 -0.183833 0.069055 -0.052112 2 0.030732 -0.101465 -0.049270 0.024537 -0.008595 0.005380 3 0.005204 -0.022414 -0.011803 0.006699 -0.001686 -0.000062 4 0.019503 -0.065515 -0.032000 0.015943 -0.006514 0.005198 5 -0.000127 0.019739 0.013989 -0.010134 0.001717 0.000077 6 0.005975 0.030673 0.026474 -0.020826 0.003015 0.000599 7 0.006102 0.003217 0.007251 -0.006419 0.000971 0.001233 8 -0.020519 -0.146256 -0.119205 0.094309 -0.016113 0.000574 9 -0.001161 0.005119 0.003249 -0.001449 -0.058667 0.054307 10 -0.001017 0.002954 0.001473 -0.000986 -0.021151 0.025398 11 -0.000090 -0.000120 -0.000268 0.000078 0.007061 -0.005764 12 0.019284 -0.070785 -0.044407 0.017329 0.695781 -0.610612 13 0.007796 -0.026168 -0.016815 0.006494 0.251920 -0.223516 14 -0.002409 0.007648 0.004570 -0.001880 -0.084148 0.073643 15 0.000691 0.001197 -0.003634 -0.000729 0.039085 0.044074 16 -0.001482 -0.002082 0.004671 0.001348 -0.036041 -0.049346 17 -0.000183 -0.000309 0.001100 0.000310 -0.012391 -0.015409 18 -0.015678 -0.020949 0.055284 0.011304 -0.462525 -0.525233 19 0.015851 0.019925 -0.053946 -0.011116 0.438691 0.501900 20 0.005349 0.006428 -0.017061 -0.003573 0.149227 0.170102 21 0.004198 0.003978 -0.005847 -0.000368 -0.000849 -0.002412 22 0.022771 0.032281 -0.061325 -0.014389 -0.005135 -0.005032 23 0.005600 0.015129 -0.037398 -0.012923 -0.002838 -0.001263 24 -0.003467 0.011894 -0.042520 -0.019449 -0.003080 -0.000330 25 0.004366 0.007390 -0.014204 -0.004844 -0.000960 -0.001587 26 0.021662 -0.049360 0.188045 0.089252 0.015690 0.001821 27 -0.038560 -0.053641 0.104227 0.024393 0.008416 0.010901 28 -0.271132 -0.385946 0.741420 0.176297 0.057268 0.055744 29 -0.097089 -0.138117 0.265340 0.063324 0.020216 0.018674 30 0.039474 0.020567 0.005089 0.032839 -0.000224 -0.000797 31 -0.000504 0.003060 -0.003014 -0.002193 0.000172 -0.000137 32 -0.050583 -0.014592 -0.020059 -0.050493 -0.000714 -0.000775 33 -0.477367 -0.243905 -0.064993 -0.398514 0.000889 0.006659 34 -0.096449 -0.048649 -0.014649 -0.080822 -0.000777 0.000411 35 0.173750 0.090109 0.022782 0.144504 0.000167 -0.001812 36 0.005575 0.002612 0.001229 0.004549 0.000133 0.000252 37 0.100106 0.020443 0.048681 0.104836 0.001114 0.002119 38 0.434805 0.089789 0.213296 0.458828 0.006690 0.009048 39 -0.035486 0.014168 -0.015789 0.036888 0.000332 -0.000585 40 0.006773 -0.010537 0.001417 -0.002289 -0.000211 0.000611 41 0.044828 -0.005710 0.023756 -0.054918 0.000845 -0.000609 42 0.376236 -0.172993 0.161989 -0.375486 -0.002167 0.005751 43 -0.236171 0.106616 -0.102687 0.236405 0.000236 -0.002812 44 -0.203031 0.094142 -0.087643 0.201676 0.000106 -0.002202 45 0.047252 0.005016 0.027825 -0.065387 0.000890 -0.001022 46 0.154332 0.008685 0.088944 -0.206421 0.003238 -0.003651 47 -0.336643 -0.021364 -0.195877 0.455177 -0.007940 0.007677 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 174.21 0.187143 ( 0.003803 -0.070270 0.426838) 8: 416.49 1.080715 ( -0.241135 -1.003013 -0.128586) 9: 438.77 7.199666 ( -0.166755 -0.263045 2.665083) 10: 529.49 0.007899 ( -0.023876 -0.085038 -0.009881) 11: 682.45 78.417242 ( -2.180419 1.486245 -8.453052) 12: 693.90 1.016493 ( -0.275527 -0.930638 -0.272932) 13: 754.33 8.697892 ( -1.853324 0.148880 2.289305) 14: 827.55 0.499225 ( -0.549197 0.179009 -0.406894) 15: 896.70 10.445910 ( 0.659004 3.146691 0.331601) 16: 939.76 10.473603 ( -2.088907 0.694800 -2.372198) 17: 955.36 1.645993 ( -1.173458 0.205374 0.476246) 18: 961.53 0.008787 ( 0.046607 -0.046732 -0.066563) 19: 987.82 0.827953 ( -0.190055 -0.876956 -0.150933) 20: 1052.70 3.360342 ( 0.367986 1.787477 0.172779) 21: 1076.75 3.948943 ( -0.471687 -1.924026 -0.156777) 22: 1090.73 0.685812 ( -0.632125 0.225936 -0.484957) 23: 1142.91 0.688348 ( 0.311892 -0.111730 0.760650) 24: 1160.09 2.787042 ( 0.346935 0.138954 -1.627074) 25: 1221.53 3.358951 ( -1.646615 0.292165 0.749834) 26: 1226.59 9.616218 ( 0.682620 3.005425 0.343030) 27: 1272.41 2.994057 ( -0.453884 -1.656481 -0.210036) 28: 1302.75 0.679561 ( 0.769625 -0.190823 -0.225444) 29: 1322.23 0.394107 ( -0.153184 -0.608573 -0.016755) 30: 1336.77 0.125222 ( -0.044395 -0.340699 -0.084705) 31: 1362.05 1.000029 ( -0.966582 0.207306 -0.150908) 32: 1396.99 1.210849 ( 0.247522 1.065844 0.116439) 33: 1442.52 2.214922 ( -0.311886 -1.436874 -0.230310) 34: 1445.42 11.229637 ( 0.175771 0.321335 -3.330989) 35: 1455.59 3.188621 ( -0.434148 -1.717730 -0.222575) 36: 1469.15 4.299376 ( -1.626004 0.533326 -1.170918) 37: 1695.20 5.638376 ( 2.303940 -0.557217 -0.140513) 38: 2987.88 64.790378 ( 1.203820 0.421681 -7.947539) 39: 2993.59 20.023811 ( -1.045852 -4.350073 -0.082876) 40: 3032.09 37.344139 ( 2.025775 5.685963 0.954045) 41: 3046.30 80.943006 ( 7.281467 -2.471143 4.670835) 42: 3066.08 26.457769 ( 1.287760 4.979510 0.062615) 43: 3077.36 17.324682 ( 2.457795 -3.357970 -0.089246) 44: 3078.30 65.457194 ( -2.670229 -7.548193 -1.162694) 45: 3091.61 94.844426 ( 5.231531 -0.295339 -8.209037) 46: 3144.66 11.925956 ( -1.234392 -3.212270 -0.289060) 47: 3167.25 44.131981 ( 6.402593 -1.479227 -0.975021) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 41 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 82.15 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 174.21 E(vib) ... 0.38 freq. 416.49 E(vib) ... 0.18 freq. 438.77 E(vib) ... 0.17 freq. 529.49 E(vib) ... 0.13 freq. 682.45 E(vib) ... 0.08 freq. 693.90 E(vib) ... 0.07 freq. 754.33 E(vib) ... 0.06 freq. 827.55 E(vib) ... 0.04 freq. 896.70 E(vib) ... 0.03 freq. 939.76 E(vib) ... 0.03 freq. 955.36 E(vib) ... 0.03 freq. 961.53 E(vib) ... 0.03 freq. 987.82 E(vib) ... 0.02 freq. 1052.70 E(vib) ... 0.02 freq. 1076.75 E(vib) ... 0.02 freq. 1090.73 E(vib) ... 0.02 freq. 1142.91 E(vib) ... 0.01 freq. 1160.09 E(vib) ... 0.01 freq. 1221.53 E(vib) ... 0.01 freq. 1226.59 E(vib) ... 0.01 freq. 1272.41 E(vib) ... 0.01 freq. 1302.75 E(vib) ... 0.01 freq. 1322.23 E(vib) ... 0.01 freq. 1336.77 E(vib) ... 0.01 freq. 1362.05 E(vib) ... 0.01 freq. 1396.99 E(vib) ... 0.00 freq. 1442.52 E(vib) ... 0.00 freq. 1445.42 E(vib) ... 0.00 freq. 1455.59 E(vib) ... 0.00 freq. 1469.15 E(vib) ... 0.00 freq. 1695.20 E(vib) ... 0.00 freq. 2987.88 E(vib) ... 0.00 freq. 2993.59 E(vib) ... 0.00 freq. 3032.09 E(vib) ... 0.00 freq. 3046.30 E(vib) ... 0.00 freq. 3066.08 E(vib) ... 0.00 freq. 3077.36 E(vib) ... 0.00 freq. 3078.30 E(vib) ... 0.00 freq. 3091.61 E(vib) ... 0.00 freq. 3144.66 E(vib) ... 0.00 freq. 3167.25 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 ... -234.17045034 Eh Zero point energy ... 0.14447196 Eh 90.66 kcal/mol Thermal vibrational correction ... 0.00223759 Eh 1.40 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 -234.02090824 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00507014 Eh 3.18 kcal/mol Non-thermal (ZPE) correction 0.14447196 Eh 90.66 kcal/mol ----------------------------------------------------------------------- Total correction 0.14954209 Eh 93.84 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -234.02090824 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -234.01996403 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: 0.157011 0.154914 0.087997 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00330561 Eh 2.07 kcal/mol Rotational entropy ... 0.01241264 Eh 7.79 kcal/mol Translational entropy ... 0.01859270 Eh 11.67 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03431095 Eh 21.53 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -234.01996403 Eh Total entropy correction ... -0.03431095 Eh -21.53 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -234.05427499 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.11617535 Eh 72.90 kcal/mol Timings for individual modules: Sum of individual times ... 624.292 sec (= 10.405 min) GTO integral calculation ... 17.272 sec (= 0.288 min) 2.8 % SCF iterations ... 247.328 sec (= 4.122 min) 39.6 % SCF Gradient evaluation ... 66.856 sec (= 1.114 min) 10.7 % Geometry relaxation ... 6.575 sec (= 0.110 min) 1.1 % Analytical frequency calculation... 286.262 sec (= 4.771 min) 45.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 10 minutes 31 seconds 507 msec