***************** * 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 = Indide.inp | 1> #Calculationg Reference Substrate Anion for Ind 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 -1 1 | 12> H -0.07501 -0.76791 0.07566 | 13> C 0.01249 0.13558 -0.53624 | 14> C 1.26149 0.90274 -0.23133 | 15> C -1.07098 1.12224 -0.23372 | 16> C 0.93703 2.19503 0.20304 | 17> C -0.51255 2.33079 0.20217 | 18> C -2.44144 0.98082 -0.33243 | 19> C -3.25679 2.05411 0.00222 | 20> H -2.87844 0.0478 -0.67212 | 21> C -2.70319 3.25314 0.4361 | 22> H -4.33388 1.95704 -0.07632 | 23> C -1.3292 3.40109 0.53945 | 24> H -3.35363 4.08029 0.69676 | 25> H -0.90597 4.33853 0.88281 | 26> H 2.22061 0.53401 -0.32699 | 27> H 1.61141 2.92656 0.4771 | 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 .... 42 The number of degrees of freedom .... 42 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,H 0) 1.0947 0.353934 2. B(C 2,C 1) 1.4972 0.421466 3. B(C 3,C 1) 1.4963 0.422803 4. B(C 4,C 2) 1.4014 0.599137 5. B(C 5,C 4) 1.4559 0.490413 6. B(C 5,C 3) 1.4009 0.600338 7. B(C 6,C 3) 1.3813 0.645161 8. B(C 7,C 6) 1.3888 0.627580 9. B(H 8,C 6) 1.0848 0.366987 10. B(C 9,C 7) 1.3901 0.624551 11. B(H 10,C 7) 1.0843 0.367715 12. B(C 11,C 9) 1.3858 0.634530 13. B(C 11,C 5) 1.3879 0.629676 14. B(H 12,C 9) 1.0841 0.368040 15. B(H 13,C 11) 1.0843 0.367653 16. B(H 14,C 2) 1.0320 0.445614 17. B(H 15,C 4) 1.0320 0.445606 18. A(H 0,C 1,C 2) 112.0706 0.329888 19. A(C 2,C 1,C 3) 103.0039 0.378956 20. A(H 0,C 1,C 3) 111.9213 0.330061 21. A(C 4,C 2,H 14) 124.9861 0.363811 22. A(C 1,C 2,H 14) 124.9855 0.342780 23. A(C 1,C 2,C 4) 110.0284 0.402759 24. A(C 1,C 3,C 5) 110.0679 0.403127 25. A(C 5,C 3,C 6) 120.4028 0.434657 26. A(C 1,C 3,C 6) 129.5292 0.408288 27. A(C 2,C 4,C 5) 108.4402 0.413705 28. A(C 5,C 4,H 15) 125.7804 0.351633 29. A(C 2,C 4,H 15) 125.7794 0.363810 30. A(C 3,C 5,C 4) 108.4595 0.413853 31. A(C 4,C 5,C 11) 131.1182 0.417380 32. A(C 3,C 5,C 11) 120.4217 0.432761 33. A(C 7,C 6,H 8) 120.2401 0.354773 34. A(C 3,C 6,H 8) 120.6707 0.356440 35. A(C 3,C 6,C 7) 119.0881 0.438146 36. A(C 9,C 7,H 10) 119.6974 0.354601 37. A(C 6,C 7,H 10) 119.7719 0.354892 38. A(C 6,C 7,C 9) 120.5307 0.435590 39. A(C 11,C 9,H 12) 119.7027 0.355609 40. A(C 7,C 9,H 12) 119.6191 0.354654 41. A(C 7,C 9,C 11) 120.6782 0.436455 42. A(C 9,C 11,H 13) 120.1918 0.355546 43. A(C 5,C 11,H 13) 120.9296 0.355083 44. A(C 5,C 11,C 9) 118.8781 0.437098 45. D(H 14,C 2,C 1,H 0) 59.5982 0.012154 46. D(C 4,C 2,C 1,H 0) -120.4019 0.012154 47. D(H 14,C 2,C 1,C 3) -179.9314 0.012154 48. D(C 4,C 2,C 1,C 3) 0.0685 0.012154 49. D(C 6,C 3,C 1,H 0) -59.6564 0.012228 50. D(C 6,C 3,C 1,C 2) 179.7708 0.012228 51. D(C 5,C 3,C 1,C 2) -0.1031 0.012228 52. D(C 5,C 3,C 1,H 0) 120.4696 0.012228 53. D(H 15,C 4,C 2,H 14) -0.0112 0.024742 54. D(H 15,C 4,C 2,C 1) 179.9889 0.024742 55. D(C 5,C 4,C 2,C 1) -0.0120 0.024742 56. D(C 5,C 4,C 2,H 14) 179.9879 0.024742 57. D(C 11,C 5,C 3,C 1) 179.8501 0.024847 58. D(C 4,C 5,C 3,C 6) -179.7866 0.024847 59. D(C 4,C 5,C 3,C 1) 0.1007 0.024847 60. D(C 11,C 5,C 4,H 15) 0.2308 0.016376 61. D(C 11,C 5,C 4,C 2) -179.7683 0.016376 62. D(C 3,C 5,C 4,H 15) 179.9440 0.016376 63. D(C 3,C 5,C 4,C 2) -0.0551 0.016376 64. D(C 11,C 5,C 3,C 6) -0.0371 0.024847 65. D(H 8,C 6,C 3,C 5) 179.8282 0.028951 66. D(H 8,C 6,C 3,C 1) -0.0346 0.028951 67. D(C 7,C 6,C 3,C 5) 0.2020 0.028951 68. D(C 7,C 6,C 3,C 1) -179.6608 0.028951 69. D(H 10,C 7,C 6,H 8) 0.0412 0.027295 70. D(H 10,C 7,C 6,C 3) 179.6691 0.027295 71. D(C 9,C 7,C 6,H 8) -179.8952 0.027295 72. D(C 9,C 7,C 6,C 3) -0.2674 0.027295 73. D(H 12,C 9,C 7,C 6) -179.7896 0.027016 74. D(C 11,C 9,C 7,H 10) -179.7682 0.027016 75. D(C 11,C 9,C 7,C 6) 0.1683 0.027016 76. D(H 12,C 9,C 7,H 10) 0.2739 0.027016 77. D(H 13,C 11,C 9,H 12) 0.2181 0.027942 78. D(C 5,C 11,C 9,H 12) 179.9575 0.027942 79. D(C 5,C 11,C 9,C 7) -0.0004 0.027942 80. D(H 13,C 11,C 5,C 4) -0.6427 0.027489 81. D(H 13,C 11,C 5,C 3) 179.6727 0.027489 82. D(H 13,C 11,C 9,C 7) -179.7398 0.027942 83. D(C 9,C 11,C 5,C 4) 179.6199 0.027489 84. D(C 9,C 11,C 5,C 3) -0.0646 0.027489 ----------------------------------------------------------------- Number of atoms .... 16 Number of degrees of freedom .... 84 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.075010 -0.767910 0.075660 C 0.012490 0.135580 -0.536240 C 1.261490 0.902740 -0.231330 C -1.070980 1.122240 -0.233720 C 0.937030 2.195030 0.203040 C -0.512550 2.330790 0.202170 C -2.441440 0.980820 -0.332430 C -3.256790 2.054110 0.002220 H -2.878440 0.047800 -0.672120 C -2.703190 3.253140 0.436100 H -4.333880 1.957040 -0.076320 C -1.329200 3.401090 0.539450 H -3.353630 4.080290 0.696760 H -0.905970 4.338530 0.882810 H 2.220610 0.534010 -0.326990 H 1.611410 2.926560 0.477100 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.141748 -1.451140 0.142977 1 C 6.0000 0 12.011 0.023603 0.256209 -1.013347 2 C 6.0000 0 12.011 2.383871 1.705931 -0.437150 3 C 6.0000 0 12.011 -2.023859 2.120726 -0.441667 4 C 6.0000 0 12.011 1.770730 4.148006 0.383690 5 C 6.0000 0 12.011 -0.968579 4.404555 0.382046 6 C 6.0000 0 12.011 -4.613653 1.853481 -0.628202 7 C 6.0000 0 12.011 -6.154441 3.881705 0.004195 8 H 1.0000 0 1.008 -5.439463 0.090329 -1.270123 9 C 6.0000 0 12.011 -5.108289 6.147544 0.824110 10 H 1.0000 0 1.008 -8.189846 3.698270 -0.144224 11 C 6.0000 0 12.011 -2.511824 6.427129 1.019413 12 H 1.0000 0 1.008 -6.337442 7.710631 1.316686 13 H 1.0000 0 1.008 -1.712035 8.198634 1.668269 14 H 1.0000 0 1.008 4.196345 1.009133 -0.617922 15 H 1.0000 0 1.008 3.045124 5.530397 0.901588 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094701804191 0.00000000 0.00000000 C 2 1 0 1.497165847092 112.07063498 0.00000000 C 2 1 3 1.496303293754 111.92132581 244.85543945 C 3 2 1 1.401415367619 110.02837791 239.59806648 C 4 2 1 1.400870179389 110.06789794 120.46961424 C 4 2 1 1.381268942712 129.52919169 300.34356215 C 7 4 2 1.388790001800 119.08814180 180.33923842 H 7 4 2 1.084843129904 120.67071318 359.96544312 C 8 7 4 1.390107102097 120.53067248 359.73263218 H 8 7 4 1.084303455957 119.77192397 179.66908072 C 10 8 7 1.385791811601 120.67819212 0.16826977 H 10 8 7 1.084063167763 119.61909645 180.21037689 H 12 10 8 1.084349333056 120.19184128 180.26021411 H 3 2 1 1.031999914196 124.98549935 59.59816971 H 5 3 2 1.032004558566 125.77939020 179.98890632 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068686608231 0.00000000 0.00000000 C 2 1 0 2.829233428065 112.07063498 0.00000000 C 2 1 3 2.827603438480 111.92132581 244.85543945 C 3 2 1 2.648291244669 110.02837791 239.59806648 C 4 2 1 2.647260988221 110.06789794 120.46961424 C 4 2 1 2.610220019016 129.52919169 300.34356215 C 7 4 2 2.624432760930 119.08814180 180.33923842 H 7 4 2 2.050056413785 120.67071318 359.96544312 C 8 7 4 2.626921719782 120.53067248 359.73263218 H 8 7 4 2.049036577823 119.77192397 179.66908072 C 10 8 7 2.618767002556 120.67819212 0.16826977 H 10 8 7 2.048582498943 119.61909645 180.21037689 H 12 10 8 2.049123272977 120.19184128 180.26021411 H 3 2 1 1.950197208060 124.98549935 59.59816971 H 5 3 2 1.950205984647 125.77939020 179.98890632 --------------------- 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 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9C basis set group => 2 Atom 10H basis set group => 1 Atom 11C basis set group => 2 Atom 12H basis set group => 1 Atom 13H basis set group => 1 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 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9C basis set group => 2 Atom 10H basis set group => 1 Atom 11C basis set group => 2 Atom 12H basis set group => 1 Atom 13H basis set group => 1 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 ... 222 # of primitive gaussian functions ... 470 # of contracted shells ... 127 # of contracted basis functions ... 321 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 272 # of primitive gaussian functions ... 742 # of contracted shells ... 170 # of contracted aux-basis functions ... 518 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.61 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 ( 0.002 sec) 7546 of 8128 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.005 sec) Shell pair data done in ( 0.007 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.331 sec ( 0.006 min) One electron matrix time ... 0.052 sec ( 0.001 min) = 15.6% Schwartz matrix evaluation time ... 0.236 sec ( 0.004 min) = 71.3% Two index repulsion integral time ... 0.007 sec ( 0.000 min) = 2.1% Cholesky decomposition of V ... 0.005 sec ( 0.000 min) = 1.4% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 518 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... Indide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 62 Basis Dimension Dim .... 321 Nuclear Repulsion ENuc .... 384.0104519138 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 ... 7.100e-06 Time for diagonalization ... 0.017 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.027 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) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18907 ( 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 ... 18907 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 80.59 (63.46%) Average number of basis functions per batch ... 211.21 (65.80%) Average number of large shells per batch ... 62.82 (77.95%) Average number of large basis fcns per batch ... 161.95 (76.68%) Maximum spatial batch extension ... 17.78, 16.36, 19.30 au Average spatial batch extension ... 0.49, 0.52, 0.59 au Time for grid setup = 0.085 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 = 61.000335680 EX = -42.100912065 EC = -2.029486615 EX+EC = -44.130398680 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6985 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6985 Total number of batches ... 119 Average number of points per batch ... 58 Average number of grid points per atom ... 437 Average number of shells per batch ... 84.88 (66.83%) Average number of basis functions per batch ... 226.38 (70.52%) Average number of large shells per batch ... 66.56 (78.42%) Average number of large basis fcns per batch ... 171.69 (75.84%) Maximum spatial batch extension ... 11.32, 14.03, 21.92 au Average spatial batch extension ... 0.59, 0.74, 0.97 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8782 ( 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 ... 8782 Total number of batches ... 144 Average number of points per batch ... 60 Average number of grid points per atom ... 549 Average number of shells per batch ... 85.79 (67.55%) Average number of basis functions per batch ... 227.37 (70.83%) Average number of large shells per batch ... 67.16 (78.28%) Average number of large basis fcns per batch ... 173.47 (76.30%) Maximum spatial batch extension ... 11.70, 15.50, 24.22 au Average spatial batch extension ... 0.55, 0.79, 1.05 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16593 ( 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 ... 16593 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 1037 Average number of shells per batch ... 82.40 (64.88%) Average number of basis functions per batch ... 215.94 (67.27%) Average number of large shells per batch ... 64.09 (77.77%) Average number of large basis fcns per batch ... 165.46 (76.62%) Maximum spatial batch extension ... 17.06, 15.52, 18.20 au Average spatial batch extension ... 0.53, 0.54, 0.62 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.313 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 ... 516 GEPOL Volume ... 1020.5346 GEPOL Surface-area ... 562.7982 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 -346.4321416303 0.000000000000 0.01419786 0.00037366 0.0824905 0.082619136 1 -346.4901809868 -0.058039356550 0.02013742 0.00036051 0.0750659 0.069455573 2 -346.5210750786 -0.030894091731 0.02547499 0.00052801 0.0590544 0.055569684 3 -346.5562701177 -0.035195039089 0.02894800 0.00072364 0.0346336 0.033801381 4 -346.5797452499 -0.023475132288 0.00416031 0.00008488 0.0022598 0.002284738 5 -346.5798945890 -0.000149339059 0.01231085 0.00026290 0.0016202 0.001592749 6 -346.5800377835 -0.000143194540 0.00077407 0.00001380 0.0004409 0.000547859 *** 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 -346.58004276 -0.0000049808 0.000290 0.000290 0.000527 0.000009 *** Restarting incremental Fock matrix formation *** 8 -346.58005275 -0.0000099831 0.000157 0.000813 0.000407 0.000010 9 -346.58004808 0.0000046689 0.000342 0.000672 0.000362 0.000007 10 -346.58005435 -0.0000062747 0.000031 0.000137 0.000130 0.000002 11 -346.58005425 0.0000001072 0.000045 0.000091 0.000075 0.000001 12 -346.58005443 -0.0000001858 0.000009 0.000031 0.000030 0.000000 13 -346.58005443 0.0000000004 0.000014 0.000020 0.000017 0.000000 14 -346.58005443 -0.0000000032 0.000003 0.000009 0.000004 0.000000 15 -346.58005442 0.0000000170 0.000004 0.000006 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72601 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72601 Total number of batches ... 1143 Average number of points per batch ... 63 Average number of grid points per atom ... 4538 Average number of shells per batch ... 74.53 (58.69%) Average number of basis functions per batch ... 194.48 (60.59%) Average number of large shells per batch ... 57.15 (76.67%) Average number of large basis fcns per batch ... 145.30 (74.71%) Maximum spatial batch extension ... 13.93, 21.95, 33.36 au Average spatial batch extension ... 0.33, 0.38, 0.40 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000249048 Integrated number of electrons ... 61.999948624 Previous integrated no of electrons ... 62.000923032 Old exchange energy = -5.732602522 Eh New exchange energy = -5.732587655 Eh Exchange energy change after final integration = 0.000014867 Eh Total energy after final integration = -346.579790514 Eh Final COS-X integration done in = 3.675 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -346.57979051 Eh -9430.91556 eV Components: Nuclear Repulsion : 384.01045191 Eh 10449.45564 eV Electronic Energy : -730.59024243 Eh -19880.37119 eV One Electron Energy: -1240.05300432 Eh -33743.55774 eV Two Electron Energy: 509.46276189 Eh 13863.18654 eV CPCM Dielectric : -0.09070608 Eh -2.46824 eV Virial components: Potential Energy : -691.59014651 Eh -18819.12463 eV Kinetic Energy : 345.01035600 Eh 9388.20907 eV Virial Ratio : 2.00454895 DFT components: N(Alpha) : 30.999974312061 electrons N(Beta) : 30.999974312061 electrons N(Total) : 61.999948624122 electrons E(X) : -42.806907683434 Eh E(C) : -2.436529489858 Eh E(XC) : -45.243437173292 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.96041370 Charge-correction : -0.00558011 Eh -0.15184 eV Free-energy (cav+disp) : 0.00380392 Eh 0.10351 eV Corrected G(solv) : -346.58156671 Eh -9430.96389 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0437e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.6147e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.0491e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4901e-07 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 -10.008029 -272.3323 1 1.0000 -10.006198 -272.2825 2 1.0000 -10.005702 -272.2690 3 1.0000 -10.005355 -272.2596 4 1.0000 -10.000831 -272.1365 5 1.0000 -9.998490 -272.0727 6 1.0000 -9.997203 -272.0377 7 1.0000 -9.984235 -271.6849 8 1.0000 -9.975124 -271.4369 9 1.0000 -0.813543 -22.1376 10 1.0000 -0.750332 -20.4176 11 1.0000 -0.698573 -19.0091 12 1.0000 -0.653848 -17.7921 13 1.0000 -0.609212 -16.5775 14 1.0000 -0.555259 -15.1094 15 1.0000 -0.515443 -14.0259 16 1.0000 -0.503147 -13.6913 17 1.0000 -0.448530 -12.2051 18 1.0000 -0.424249 -11.5444 19 1.0000 -0.399797 -10.8790 20 1.0000 -0.370274 -10.0757 21 1.0000 -0.368190 -10.0190 22 1.0000 -0.351868 -9.5748 23 1.0000 -0.322064 -8.7638 24 1.0000 -0.309427 -8.4199 25 1.0000 -0.294838 -8.0230 26 1.0000 -0.283270 -7.7082 27 1.0000 -0.262950 -7.1552 28 1.0000 -0.230784 -6.2800 29 1.0000 -0.182507 -4.9663 30 1.0000 -0.139482 -3.7955 31 0.0000 -0.005960 -0.1622 32 0.0000 0.022435 0.6105 33 0.0000 0.053746 1.4625 34 0.0000 0.061715 1.6794 35 0.0000 0.080544 2.1917 36 0.0000 0.083714 2.2780 37 0.0000 0.098460 2.6792 38 0.0000 0.101487 2.7616 39 0.0000 0.120516 3.2794 40 0.0000 0.130717 3.5570 41 0.0000 0.144055 3.9199 42 0.0000 0.160563 4.3692 43 0.0000 0.173895 4.7319 44 0.0000 0.184634 5.0241 45 0.0000 0.191121 5.2007 46 0.0000 0.196709 5.3527 47 0.0000 0.214967 5.8495 48 0.0000 0.216733 5.8976 49 0.0000 0.231849 6.3089 50 0.0000 0.239844 6.5265 51 0.0000 0.245179 6.6717 52 0.0000 0.261481 7.1152 53 0.0000 0.267326 7.2743 54 0.0000 0.272439 7.4135 55 0.0000 0.284822 7.7504 56 0.0000 0.287611 7.8263 57 0.0000 0.292829 7.9683 58 0.0000 0.317559 8.6412 59 0.0000 0.334602 9.1050 60 0.0000 0.348568 9.4850 61 0.0000 0.355531 9.6745 62 0.0000 0.366473 9.9722 63 0.0000 0.370540 10.0829 64 0.0000 0.375368 10.2143 65 0.0000 0.375953 10.2302 66 0.0000 0.378679 10.3044 67 0.0000 0.393489 10.7074 68 0.0000 0.415671 11.3110 69 0.0000 0.419839 11.4244 70 0.0000 0.426735 11.6120 71 0.0000 0.447049 12.1648 72 0.0000 0.450150 12.2492 73 0.0000 0.451811 12.2944 74 0.0000 0.455121 12.3845 75 0.0000 0.462694 12.5905 76 0.0000 0.477644 12.9973 77 0.0000 0.483748 13.1634 78 0.0000 0.503377 13.6976 79 0.0000 0.513340 13.9687 80 0.0000 0.521891 14.2014 81 0.0000 0.552281 15.0283 82 0.0000 0.568360 15.4659 83 0.0000 0.570145 15.5144 84 0.0000 0.577718 15.7205 85 0.0000 0.607052 16.5187 86 0.0000 0.629174 17.1207 87 0.0000 0.643126 17.5003 88 0.0000 0.672876 18.3099 89 0.0000 0.682386 18.5687 90 0.0000 0.696132 18.9427 91 0.0000 0.708905 19.2903 92 0.0000 0.712449 19.3867 93 0.0000 0.726765 19.7763 94 0.0000 0.734882 19.9972 95 0.0000 0.754150 20.5215 96 0.0000 0.761860 20.7313 97 0.0000 0.778172 21.1751 98 0.0000 0.804996 21.9051 99 0.0000 0.812814 22.1178 100 0.0000 0.830937 22.6109 101 0.0000 0.864208 23.5163 102 0.0000 0.874016 23.7832 103 0.0000 0.881492 23.9866 104 0.0000 0.909996 24.7622 105 0.0000 0.926040 25.1988 106 0.0000 0.957298 26.0494 107 0.0000 0.961875 26.1739 108 0.0000 0.974406 26.5149 109 0.0000 0.993307 27.0292 110 0.0000 1.013423 27.5766 111 0.0000 1.021105 27.7857 112 0.0000 1.036522 28.2052 113 0.0000 1.047492 28.5037 114 0.0000 1.074268 29.2323 115 0.0000 1.088892 29.6303 116 0.0000 1.117585 30.4110 117 0.0000 1.134591 30.8738 118 0.0000 1.164779 31.6952 119 0.0000 1.179631 32.0994 120 0.0000 1.194585 32.5063 121 0.0000 1.202697 32.7271 122 0.0000 1.232804 33.5463 123 0.0000 1.238789 33.7092 124 0.0000 1.242246 33.8032 125 0.0000 1.263442 34.3800 126 0.0000 1.274282 34.6750 127 0.0000 1.288653 35.0660 128 0.0000 1.301979 35.4287 129 0.0000 1.311057 35.6757 130 0.0000 1.334042 36.3011 131 0.0000 1.345258 36.6063 132 0.0000 1.399570 38.0842 133 0.0000 1.405333 38.2410 134 0.0000 1.418182 38.5907 135 0.0000 1.431579 38.9552 136 0.0000 1.442801 39.2606 137 0.0000 1.471076 40.0300 138 0.0000 1.489708 40.5370 139 0.0000 1.496351 40.7178 140 0.0000 1.506096 40.9830 141 0.0000 1.520263 41.3685 142 0.0000 1.526941 41.5502 143 0.0000 1.559806 42.4445 144 0.0000 1.572580 42.7921 145 0.0000 1.598117 43.4870 146 0.0000 1.637498 44.5586 147 0.0000 1.651632 44.9432 148 0.0000 1.656933 45.0874 149 0.0000 1.680177 45.7199 150 0.0000 1.683436 45.8086 151 0.0000 1.708303 46.4853 152 0.0000 1.714841 46.6632 153 0.0000 1.725844 46.9626 154 0.0000 1.742771 47.4232 155 0.0000 1.798520 48.9402 156 0.0000 1.807714 49.1904 157 0.0000 1.851717 50.3878 158 0.0000 1.864276 50.7295 159 0.0000 1.892489 51.4972 160 0.0000 1.935860 52.6774 161 0.0000 1.954449 53.1833 162 0.0000 1.995637 54.3041 163 0.0000 2.010659 54.7128 164 0.0000 2.024972 55.1023 165 0.0000 2.047861 55.7251 166 0.0000 2.052776 55.8589 167 0.0000 2.073403 56.4202 168 0.0000 2.088863 56.8408 169 0.0000 2.107559 57.3496 170 0.0000 2.153824 58.6085 171 0.0000 2.161619 58.8207 172 0.0000 2.172344 59.1125 173 0.0000 2.198866 59.8342 174 0.0000 2.214593 60.2621 175 0.0000 2.245278 61.0971 176 0.0000 2.260722 61.5174 177 0.0000 2.302803 62.6625 178 0.0000 2.326248 63.3004 179 0.0000 2.359181 64.1966 180 0.0000 2.389278 65.0156 181 0.0000 2.404882 65.4402 182 0.0000 2.423600 65.9495 183 0.0000 2.455550 66.8189 184 0.0000 2.499322 68.0100 185 0.0000 2.508703 68.2653 186 0.0000 2.529685 68.8362 187 0.0000 2.546519 69.2943 188 0.0000 2.567178 69.8565 189 0.0000 2.577847 70.1468 190 0.0000 2.592403 70.5429 191 0.0000 2.604777 70.8796 192 0.0000 2.624471 71.4155 193 0.0000 2.634950 71.7006 194 0.0000 2.656395 72.2842 195 0.0000 2.675391 72.8011 196 0.0000 2.680539 72.9412 197 0.0000 2.699832 73.4662 198 0.0000 2.721916 74.0671 199 0.0000 2.729351 74.2694 200 0.0000 2.733773 74.3898 201 0.0000 2.761047 75.1319 202 0.0000 2.776597 75.5550 203 0.0000 2.780828 75.6702 204 0.0000 2.795971 76.0822 205 0.0000 2.810244 76.4706 206 0.0000 2.828937 76.9793 207 0.0000 2.848727 77.5178 208 0.0000 2.861084 77.8541 209 0.0000 2.874873 78.2293 210 0.0000 2.885081 78.5070 211 0.0000 2.899708 78.9051 212 0.0000 2.901227 78.9464 213 0.0000 2.926633 79.6377 214 0.0000 2.958513 80.5052 215 0.0000 2.958934 80.5167 216 0.0000 2.972473 80.8851 217 0.0000 2.994087 81.4733 218 0.0000 2.999686 81.6256 219 0.0000 3.028588 82.4121 220 0.0000 3.033633 82.5494 221 0.0000 3.056068 83.1598 222 0.0000 3.085005 83.9472 223 0.0000 3.109092 84.6027 224 0.0000 3.120862 84.9230 225 0.0000 3.127092 85.0925 226 0.0000 3.151990 85.7700 227 0.0000 3.160330 85.9969 228 0.0000 3.181566 86.5748 229 0.0000 3.187555 86.7378 230 0.0000 3.192637 86.8761 231 0.0000 3.203046 87.1593 232 0.0000 3.207556 87.2820 233 0.0000 3.221857 87.6712 234 0.0000 3.235330 88.0378 235 0.0000 3.262063 88.7652 236 0.0000 3.284707 89.3814 237 0.0000 3.295139 89.6653 238 0.0000 3.303312 89.8877 239 0.0000 3.325148 90.4819 240 0.0000 3.334461 90.7353 241 0.0000 3.346501 91.0629 242 0.0000 3.368732 91.6679 243 0.0000 3.375195 91.8437 244 0.0000 3.377188 91.8980 245 0.0000 3.407770 92.7301 246 0.0000 3.421715 93.1096 247 0.0000 3.449613 93.8687 248 0.0000 3.472431 94.4896 249 0.0000 3.491684 95.0135 250 0.0000 3.499158 95.2169 251 0.0000 3.504354 95.3583 252 0.0000 3.515072 95.6500 253 0.0000 3.548167 96.5505 254 0.0000 3.559415 96.8566 255 0.0000 3.565505 97.0223 256 0.0000 3.583973 97.5249 257 0.0000 3.607184 98.1565 258 0.0000 3.636658 98.9585 259 0.0000 3.657684 99.5306 260 0.0000 3.675621 100.0187 261 0.0000 3.756706 102.2252 262 0.0000 3.762953 102.3952 263 0.0000 3.797358 103.3314 264 0.0000 3.816063 103.8404 265 0.0000 3.844624 104.6175 266 0.0000 3.880531 105.5946 267 0.0000 3.901381 106.1620 268 0.0000 3.938031 107.1593 269 0.0000 3.946860 107.3995 270 0.0000 3.978003 108.2470 271 0.0000 4.038066 109.8814 272 0.0000 4.053990 110.3147 273 0.0000 4.070341 110.7596 274 0.0000 4.083179 111.1090 275 0.0000 4.114339 111.9569 276 0.0000 4.119272 112.0911 277 0.0000 4.161849 113.2497 278 0.0000 4.179761 113.7371 279 0.0000 4.195006 114.1519 280 0.0000 4.222463 114.8991 281 0.0000 4.248634 115.6112 282 0.0000 4.271253 116.2267 283 0.0000 4.301456 117.0486 284 0.0000 4.307836 117.2222 285 0.0000 4.329286 117.8059 286 0.0000 4.364923 118.7756 287 0.0000 4.404605 119.8554 288 0.0000 4.417049 120.1940 289 0.0000 4.450965 121.1169 290 0.0000 4.454687 121.2182 291 0.0000 4.629425 125.9731 292 0.0000 4.653285 126.6223 293 0.0000 4.701463 127.9333 294 0.0000 4.714410 128.2856 295 0.0000 4.728762 128.6762 296 0.0000 4.747814 129.1946 297 0.0000 4.755708 129.4094 298 0.0000 4.803546 130.7111 299 0.0000 4.845528 131.8535 300 0.0000 4.908135 133.5571 301 0.0000 4.962703 135.0420 302 0.0000 5.023743 136.7030 303 0.0000 5.038079 137.0931 304 0.0000 5.127119 139.5160 305 0.0000 5.145135 140.0062 306 0.0000 5.318173 144.7149 307 0.0000 5.387058 146.5893 308 0.0000 5.434327 147.8756 309 0.0000 5.542870 150.8292 310 0.0000 5.581658 151.8846 311 0.0000 5.823226 158.4580 312 0.0000 21.902646 596.0013 313 0.0000 22.357223 608.3710 314 0.0000 22.469430 611.4243 315 0.0000 22.622088 615.5783 316 0.0000 22.659991 616.6097 317 0.0000 22.748342 619.0139 318 0.0000 22.854990 621.9159 319 0.0000 22.967879 624.9877 320 0.0000 23.592960 641.9971 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.008029 -272.3323 1 1.0000 -10.006198 -272.2825 2 1.0000 -10.005702 -272.2690 3 1.0000 -10.005355 -272.2596 4 1.0000 -10.000831 -272.1365 5 1.0000 -9.998490 -272.0727 6 1.0000 -9.997203 -272.0377 7 1.0000 -9.984235 -271.6849 8 1.0000 -9.975124 -271.4369 9 1.0000 -0.813543 -22.1376 10 1.0000 -0.750332 -20.4176 11 1.0000 -0.698573 -19.0091 12 1.0000 -0.653848 -17.7921 13 1.0000 -0.609212 -16.5775 14 1.0000 -0.555259 -15.1094 15 1.0000 -0.515443 -14.0259 16 1.0000 -0.503147 -13.6913 17 1.0000 -0.448530 -12.2051 18 1.0000 -0.424249 -11.5444 19 1.0000 -0.399797 -10.8790 20 1.0000 -0.370274 -10.0757 21 1.0000 -0.368190 -10.0190 22 1.0000 -0.351868 -9.5748 23 1.0000 -0.322064 -8.7638 24 1.0000 -0.309427 -8.4199 25 1.0000 -0.294838 -8.0230 26 1.0000 -0.283270 -7.7082 27 1.0000 -0.262950 -7.1552 28 1.0000 -0.230784 -6.2800 29 1.0000 -0.182507 -4.9663 30 1.0000 -0.139482 -3.7955 31 0.0000 -0.005960 -0.1622 32 0.0000 0.022435 0.6105 33 0.0000 0.053746 1.4625 34 0.0000 0.061715 1.6794 35 0.0000 0.080544 2.1917 36 0.0000 0.083714 2.2780 37 0.0000 0.098460 2.6792 38 0.0000 0.101487 2.7616 39 0.0000 0.120516 3.2794 40 0.0000 0.130717 3.5570 41 0.0000 0.144055 3.9199 42 0.0000 0.160563 4.3692 43 0.0000 0.173895 4.7319 44 0.0000 0.184634 5.0241 45 0.0000 0.191121 5.2007 46 0.0000 0.196709 5.3527 47 0.0000 0.214967 5.8495 48 0.0000 0.216733 5.8976 49 0.0000 0.231849 6.3089 50 0.0000 0.239844 6.5265 51 0.0000 0.245179 6.6717 52 0.0000 0.261481 7.1152 53 0.0000 0.267326 7.2743 54 0.0000 0.272439 7.4135 55 0.0000 0.284822 7.7504 56 0.0000 0.287611 7.8263 57 0.0000 0.292829 7.9683 58 0.0000 0.317559 8.6412 59 0.0000 0.334602 9.1050 60 0.0000 0.348568 9.4850 61 0.0000 0.355531 9.6745 62 0.0000 0.366473 9.9722 63 0.0000 0.370540 10.0829 64 0.0000 0.375368 10.2143 65 0.0000 0.375953 10.2302 66 0.0000 0.378679 10.3044 67 0.0000 0.393489 10.7074 68 0.0000 0.415671 11.3110 69 0.0000 0.419839 11.4244 70 0.0000 0.426735 11.6120 71 0.0000 0.447049 12.1648 72 0.0000 0.450150 12.2492 73 0.0000 0.451811 12.2944 74 0.0000 0.455121 12.3845 75 0.0000 0.462694 12.5905 76 0.0000 0.477644 12.9973 77 0.0000 0.483748 13.1634 78 0.0000 0.503377 13.6976 79 0.0000 0.513340 13.9687 80 0.0000 0.521891 14.2014 81 0.0000 0.552281 15.0283 82 0.0000 0.568360 15.4659 83 0.0000 0.570145 15.5144 84 0.0000 0.577718 15.7205 85 0.0000 0.607052 16.5187 86 0.0000 0.629174 17.1207 87 0.0000 0.643126 17.5003 88 0.0000 0.672876 18.3099 89 0.0000 0.682386 18.5687 90 0.0000 0.696132 18.9427 91 0.0000 0.708905 19.2903 92 0.0000 0.712449 19.3867 93 0.0000 0.726765 19.7763 94 0.0000 0.734882 19.9972 95 0.0000 0.754150 20.5215 96 0.0000 0.761860 20.7313 97 0.0000 0.778172 21.1751 98 0.0000 0.804996 21.9051 99 0.0000 0.812814 22.1178 100 0.0000 0.830937 22.6109 101 0.0000 0.864208 23.5163 102 0.0000 0.874016 23.7832 103 0.0000 0.881492 23.9866 104 0.0000 0.909996 24.7622 105 0.0000 0.926040 25.1988 106 0.0000 0.957298 26.0494 107 0.0000 0.961875 26.1739 108 0.0000 0.974406 26.5149 109 0.0000 0.993307 27.0292 110 0.0000 1.013423 27.5766 111 0.0000 1.021105 27.7857 112 0.0000 1.036522 28.2052 113 0.0000 1.047492 28.5037 114 0.0000 1.074268 29.2323 115 0.0000 1.088892 29.6303 116 0.0000 1.117585 30.4110 117 0.0000 1.134591 30.8738 118 0.0000 1.164779 31.6952 119 0.0000 1.179631 32.0994 120 0.0000 1.194585 32.5063 121 0.0000 1.202697 32.7271 122 0.0000 1.232804 33.5463 123 0.0000 1.238789 33.7092 124 0.0000 1.242246 33.8032 125 0.0000 1.263442 34.3800 126 0.0000 1.274282 34.6750 127 0.0000 1.288653 35.0660 128 0.0000 1.301979 35.4287 129 0.0000 1.311057 35.6757 130 0.0000 1.334042 36.3011 131 0.0000 1.345258 36.6063 132 0.0000 1.399570 38.0842 133 0.0000 1.405333 38.2410 134 0.0000 1.418182 38.5907 135 0.0000 1.431579 38.9552 136 0.0000 1.442801 39.2606 137 0.0000 1.471076 40.0300 138 0.0000 1.489708 40.5370 139 0.0000 1.496351 40.7178 140 0.0000 1.506096 40.9830 141 0.0000 1.520263 41.3685 142 0.0000 1.526941 41.5502 143 0.0000 1.559806 42.4445 144 0.0000 1.572580 42.7921 145 0.0000 1.598117 43.4870 146 0.0000 1.637498 44.5586 147 0.0000 1.651632 44.9432 148 0.0000 1.656933 45.0874 149 0.0000 1.680177 45.7199 150 0.0000 1.683436 45.8086 151 0.0000 1.708303 46.4853 152 0.0000 1.714841 46.6632 153 0.0000 1.725844 46.9626 154 0.0000 1.742771 47.4232 155 0.0000 1.798520 48.9402 156 0.0000 1.807714 49.1904 157 0.0000 1.851717 50.3878 158 0.0000 1.864276 50.7295 159 0.0000 1.892489 51.4972 160 0.0000 1.935860 52.6774 161 0.0000 1.954449 53.1833 162 0.0000 1.995637 54.3041 163 0.0000 2.010659 54.7128 164 0.0000 2.024972 55.1023 165 0.0000 2.047861 55.7251 166 0.0000 2.052776 55.8589 167 0.0000 2.073403 56.4202 168 0.0000 2.088863 56.8408 169 0.0000 2.107559 57.3496 170 0.0000 2.153824 58.6085 171 0.0000 2.161619 58.8207 172 0.0000 2.172344 59.1125 173 0.0000 2.198866 59.8342 174 0.0000 2.214593 60.2621 175 0.0000 2.245278 61.0971 176 0.0000 2.260722 61.5174 177 0.0000 2.302803 62.6625 178 0.0000 2.326248 63.3004 179 0.0000 2.359181 64.1966 180 0.0000 2.389278 65.0156 181 0.0000 2.404882 65.4402 182 0.0000 2.423600 65.9495 183 0.0000 2.455550 66.8189 184 0.0000 2.499322 68.0100 185 0.0000 2.508703 68.2653 186 0.0000 2.529685 68.8362 187 0.0000 2.546519 69.2943 188 0.0000 2.567178 69.8565 189 0.0000 2.577847 70.1468 190 0.0000 2.592403 70.5429 191 0.0000 2.604777 70.8796 192 0.0000 2.624471 71.4155 193 0.0000 2.634950 71.7006 194 0.0000 2.656395 72.2842 195 0.0000 2.675391 72.8011 196 0.0000 2.680539 72.9412 197 0.0000 2.699832 73.4662 198 0.0000 2.721916 74.0671 199 0.0000 2.729351 74.2694 200 0.0000 2.733773 74.3898 201 0.0000 2.761047 75.1319 202 0.0000 2.776597 75.5550 203 0.0000 2.780828 75.6702 204 0.0000 2.795971 76.0822 205 0.0000 2.810244 76.4706 206 0.0000 2.828937 76.9793 207 0.0000 2.848727 77.5178 208 0.0000 2.861084 77.8541 209 0.0000 2.874873 78.2293 210 0.0000 2.885081 78.5070 211 0.0000 2.899708 78.9051 212 0.0000 2.901227 78.9464 213 0.0000 2.926633 79.6377 214 0.0000 2.958513 80.5052 215 0.0000 2.958934 80.5167 216 0.0000 2.972473 80.8851 217 0.0000 2.994087 81.4733 218 0.0000 2.999686 81.6256 219 0.0000 3.028588 82.4121 220 0.0000 3.033633 82.5494 221 0.0000 3.056068 83.1598 222 0.0000 3.085005 83.9472 223 0.0000 3.109092 84.6027 224 0.0000 3.120862 84.9230 225 0.0000 3.127092 85.0925 226 0.0000 3.151990 85.7700 227 0.0000 3.160330 85.9969 228 0.0000 3.181566 86.5748 229 0.0000 3.187555 86.7378 230 0.0000 3.192637 86.8761 231 0.0000 3.203046 87.1593 232 0.0000 3.207556 87.2820 233 0.0000 3.221857 87.6712 234 0.0000 3.235330 88.0378 235 0.0000 3.262063 88.7652 236 0.0000 3.284707 89.3814 237 0.0000 3.295139 89.6653 238 0.0000 3.303312 89.8877 239 0.0000 3.325148 90.4819 240 0.0000 3.334461 90.7353 241 0.0000 3.346501 91.0629 242 0.0000 3.368732 91.6679 243 0.0000 3.375195 91.8437 244 0.0000 3.377188 91.8980 245 0.0000 3.407770 92.7301 246 0.0000 3.421715 93.1096 247 0.0000 3.449613 93.8687 248 0.0000 3.472431 94.4896 249 0.0000 3.491684 95.0135 250 0.0000 3.499158 95.2169 251 0.0000 3.504354 95.3583 252 0.0000 3.515072 95.6500 253 0.0000 3.548167 96.5505 254 0.0000 3.559415 96.8566 255 0.0000 3.565505 97.0223 256 0.0000 3.583973 97.5249 257 0.0000 3.607184 98.1565 258 0.0000 3.636658 98.9585 259 0.0000 3.657684 99.5306 260 0.0000 3.675621 100.0187 261 0.0000 3.756706 102.2252 262 0.0000 3.762953 102.3952 263 0.0000 3.797358 103.3314 264 0.0000 3.816063 103.8404 265 0.0000 3.844624 104.6175 266 0.0000 3.880531 105.5946 267 0.0000 3.901381 106.1620 268 0.0000 3.938031 107.1593 269 0.0000 3.946860 107.3995 270 0.0000 3.978003 108.2470 271 0.0000 4.038066 109.8814 272 0.0000 4.053990 110.3147 273 0.0000 4.070341 110.7596 274 0.0000 4.083179 111.1090 275 0.0000 4.114339 111.9569 276 0.0000 4.119272 112.0911 277 0.0000 4.161849 113.2497 278 0.0000 4.179761 113.7371 279 0.0000 4.195006 114.1519 280 0.0000 4.222463 114.8991 281 0.0000 4.248634 115.6112 282 0.0000 4.271253 116.2267 283 0.0000 4.301456 117.0486 284 0.0000 4.307836 117.2222 285 0.0000 4.329286 117.8059 286 0.0000 4.364923 118.7756 287 0.0000 4.404605 119.8554 288 0.0000 4.417049 120.1940 289 0.0000 4.450965 121.1169 290 0.0000 4.454687 121.2182 291 0.0000 4.629425 125.9731 292 0.0000 4.653285 126.6223 293 0.0000 4.701463 127.9333 294 0.0000 4.714410 128.2856 295 0.0000 4.728762 128.6762 296 0.0000 4.747814 129.1946 297 0.0000 4.755708 129.4094 298 0.0000 4.803546 130.7111 299 0.0000 4.845528 131.8535 300 0.0000 4.908135 133.5571 301 0.0000 4.962703 135.0420 302 0.0000 5.023743 136.7030 303 0.0000 5.038079 137.0931 304 0.0000 5.127119 139.5160 305 0.0000 5.145135 140.0062 306 0.0000 5.318173 144.7149 307 0.0000 5.387058 146.5893 308 0.0000 5.434327 147.8756 309 0.0000 5.542870 150.8292 310 0.0000 5.581658 151.8846 311 0.0000 5.823226 158.4580 312 0.0000 21.902646 596.0013 313 0.0000 22.357223 608.3710 314 0.0000 22.469430 611.4243 315 0.0000 22.622088 615.5783 316 0.0000 22.659991 616.6097 317 0.0000 22.748342 619.0139 318 0.0000 22.854990 621.9159 319 0.0000 22.967879 624.9877 320 0.0000 23.592960 641.9971 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.059067 0.000000 1 C : -0.348671 0.000000 2 C : -0.268345 0.000000 3 C : 0.063222 0.000000 4 C : -0.353807 0.000000 5 C : 0.114042 0.000000 6 C : -0.281203 0.000000 7 C : -0.191380 0.000000 8 H : 0.090444 0.000000 9 C : -0.150239 0.000000 10 H : 0.120135 0.000000 11 C : -0.264353 0.000000 12 H : 0.105143 0.000000 13 H : 0.099612 0.000000 14 H : 0.114373 0.000000 15 H : 0.091961 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.916585 s : 0.916585 pz : 0.009874 p : 0.024348 px : 0.004564 py : 0.009909 1 C s : 3.106260 s : 3.106260 pz : 1.301138 p : 3.161082 px : 0.850700 py : 1.009243 dz2 : 0.005097 d : 0.075610 dxz : 0.020687 dyz : 0.011787 dx2y2 : 0.022912 dxy : 0.015127 f0 : 0.000851 f : 0.005719 f+1 : 0.000642 f-1 : 0.000447 f+2 : 0.000565 f-2 : 0.000840 f+3 : 0.001416 f-3 : 0.000957 2 C s : 3.228771 s : 3.228771 pz : 1.022148 p : 2.943268 px : 0.969067 py : 0.952054 dz2 : 0.009898 d : 0.089151 dxz : 0.009579 dyz : 0.020961 dx2y2 : 0.023781 dxy : 0.024931 f0 : 0.000840 f : 0.007155 f+1 : 0.000836 f-1 : 0.001025 f+2 : 0.000560 f-2 : 0.000987 f+3 : 0.001702 f-3 : 0.001206 3 C s : 3.229351 s : 3.229351 pz : 0.891956 p : 2.549552 px : 0.786941 py : 0.870655 dz2 : 0.010019 d : 0.147689 dxz : 0.029941 dyz : 0.023986 dx2y2 : 0.041170 dxy : 0.042573 f0 : 0.001248 f : 0.010186 f+1 : 0.000805 f-1 : 0.000995 f+2 : 0.001238 f-2 : 0.001270 f+3 : 0.001687 f-3 : 0.002942 4 C s : 3.291250 s : 3.291250 pz : 1.122543 p : 2.971889 px : 0.885331 py : 0.964016 dz2 : 0.006937 d : 0.083546 dxz : 0.017050 dyz : 0.009986 dx2y2 : 0.018350 dxy : 0.031224 f0 : 0.000969 f : 0.007121 f+1 : 0.000517 f-1 : 0.001131 f+2 : 0.001064 f-2 : 0.000463 f+3 : 0.001253 f-3 : 0.001724 5 C s : 3.207167 s : 3.207167 pz : 0.944660 p : 2.519995 px : 0.777676 py : 0.797659 dz2 : 0.012063 d : 0.148488 dxz : 0.032587 dyz : 0.019338 dx2y2 : 0.046945 dxy : 0.037555 f0 : 0.001146 f : 0.010309 f+1 : 0.000777 f-1 : 0.001311 f+2 : 0.001346 f-2 : 0.001023 f+3 : 0.001362 f-3 : 0.003344 6 C s : 3.243985 s : 3.243985 pz : 1.009272 p : 2.931923 px : 0.971444 py : 0.951206 dz2 : 0.004198 d : 0.098204 dxz : 0.023879 dyz : 0.009305 dx2y2 : 0.027187 dxy : 0.033635 f0 : 0.001115 f : 0.007091 f+1 : 0.000603 f-1 : 0.000830 f+2 : 0.000933 f-2 : 0.000680 f+3 : 0.000883 f-3 : 0.002047 7 C s : 3.199010 s : 3.199010 pz : 1.033159 p : 2.889405 px : 0.931309 py : 0.924937 dz2 : 0.010842 d : 0.095736 dxz : 0.006826 dyz : 0.021017 dx2y2 : 0.040070 dxy : 0.016981 f0 : 0.000827 f : 0.007229 f+1 : 0.000816 f-1 : 0.001195 f+2 : 0.000517 f-2 : 0.001033 f+3 : 0.001038 f-3 : 0.001802 8 H s : 0.887645 s : 0.887645 pz : 0.005827 p : 0.021911 px : 0.005320 py : 0.010764 9 C s : 3.155861 s : 3.155861 pz : 1.031900 p : 2.891270 px : 0.925897 py : 0.933473 dz2 : 0.007997 d : 0.095816 dxz : 0.020719 dyz : 0.009955 dx2y2 : 0.019267 dxy : 0.037878 f0 : 0.001075 f : 0.007292 f+1 : 0.000527 f-1 : 0.001094 f+2 : 0.001199 f-2 : 0.000501 f+3 : 0.000927 f-3 : 0.001969 10 H s : 0.858208 s : 0.858208 pz : 0.005460 p : 0.021657 px : 0.012141 py : 0.004057 11 C s : 3.218721 s : 3.218721 pz : 1.004861 p : 2.939251 px : 0.955699 py : 0.978692 dz2 : 0.004865 d : 0.099271 dxz : 0.024812 dyz : 0.009219 dx2y2 : 0.031632 dxy : 0.028742 f0 : 0.001120 f : 0.007110 f+1 : 0.000623 f-1 : 0.000784 f+2 : 0.000998 f-2 : 0.000692 f+3 : 0.000914 f-3 : 0.001980 12 H s : 0.873016 s : 0.873016 pz : 0.005849 p : 0.021841 px : 0.006978 py : 0.009015 13 H s : 0.878525 s : 0.878525 pz : 0.005906 p : 0.021863 px : 0.005240 py : 0.010717 14 H s : 0.861714 s : 0.861714 pz : 0.006090 p : 0.023914 px : 0.011711 py : 0.006112 15 H s : 0.884114 s : 0.884114 pz : 0.007265 p : 0.023926 px : 0.007884 py : 0.008777 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 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 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 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 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 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 : 0.125153 0.000000 1 C : -0.364977 0.000000 2 C : -0.227587 0.000000 3 C : -0.172040 0.000000 4 C : -0.223698 0.000000 5 C : -0.164962 0.000000 6 C : -0.167210 0.000000 7 C : -0.214476 0.000000 8 H : 0.140879 0.000000 9 C : -0.212691 0.000000 10 H : 0.141245 0.000000 11 C : -0.161568 0.000000 12 H : 0.140396 0.000000 13 H : 0.142189 0.000000 14 H : 0.108381 0.000000 15 H : 0.110965 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.807492 s : 0.807492 pz : 0.028123 p : 0.067355 px : 0.012955 py : 0.026276 1 C s : 2.848541 s : 2.848541 pz : 1.177004 p : 3.161677 px : 0.976321 py : 1.008351 dz2 : 0.022074 d : 0.317251 dxz : 0.063339 dyz : 0.041451 dx2y2 : 0.102712 dxy : 0.087675 f0 : 0.002431 f : 0.037508 f+1 : 0.003901 f-1 : 0.001769 f+2 : 0.004594 f-2 : 0.007371 f+3 : 0.010592 f-3 : 0.006849 2 C s : 2.793849 s : 2.793849 pz : 0.943087 p : 3.001008 px : 1.005423 py : 1.052498 dz2 : 0.042629 d : 0.391253 dxz : 0.036396 dyz : 0.082391 dx2y2 : 0.114159 dxy : 0.115677 f0 : 0.002671 f : 0.041478 f+1 : 0.003943 f-1 : 0.003641 f+2 : 0.004931 f-2 : 0.006378 f+3 : 0.011816 f-3 : 0.008098 3 C s : 2.700686 s : 2.700686 pz : 0.866394 p : 2.860238 px : 1.010262 py : 0.983582 dz2 : 0.048415 d : 0.549935 dxz : 0.098633 dyz : 0.079194 dx2y2 : 0.154852 dxy : 0.168840 f0 : 0.004134 f : 0.061180 f+1 : 0.005705 f-1 : 0.003810 f+2 : 0.007740 f-2 : 0.008361 f+3 : 0.012091 f-3 : 0.019340 4 C s : 2.768601 s : 2.768601 pz : 1.020176 p : 3.045279 px : 0.984121 py : 1.040982 dz2 : 0.030901 d : 0.368054 dxz : 0.059820 dyz : 0.040230 dx2y2 : 0.100745 dxy : 0.136357 f0 : 0.003287 f : 0.041764 f+1 : 0.002974 f-1 : 0.003855 f+2 : 0.007984 f-2 : 0.002389 f+3 : 0.009184 f-3 : 0.012090 5 C s : 2.690058 s : 2.690058 pz : 0.878499 p : 2.861841 px : 0.981153 py : 1.002188 dz2 : 0.048230 d : 0.551027 dxz : 0.103067 dyz : 0.070355 dx2y2 : 0.172846 dxy : 0.156529 f0 : 0.004088 f : 0.062036 f+1 : 0.004578 f-1 : 0.005191 f+2 : 0.009038 f-2 : 0.006961 f+3 : 0.009821 f-3 : 0.022360 6 C s : 2.758498 s : 2.758498 pz : 0.924735 p : 2.963664 px : 1.048353 py : 0.990576 dz2 : 0.025328 d : 0.401514 dxz : 0.083902 dyz : 0.035079 dx2y2 : 0.120639 dxy : 0.136565 f0 : 0.003508 f : 0.043534 f+1 : 0.004466 f-1 : 0.002769 f+2 : 0.005951 f-2 : 0.004674 f+3 : 0.008217 f-3 : 0.013949 7 C s : 2.764399 s : 2.764399 pz : 0.957259 p : 3.002274 px : 0.986853 py : 1.058162 dz2 : 0.043409 d : 0.404197 dxz : 0.023918 dyz : 0.083943 dx2y2 : 0.157404 dxy : 0.095523 f0 : 0.003095 f : 0.043607 f+1 : 0.003955 f-1 : 0.004293 f+2 : 0.003754 f-2 : 0.007708 f+3 : 0.008116 f-3 : 0.012685 8 H s : 0.799191 s : 0.799191 pz : 0.016259 p : 0.059930 px : 0.014896 py : 0.028775 9 C s : 2.762871 s : 2.762871 pz : 0.952273 p : 3.000968 px : 1.040723 py : 1.007971 dz2 : 0.034079 d : 0.405077 dxz : 0.073716 dyz : 0.041593 dx2y2 : 0.101241 dxy : 0.154447 f0 : 0.003551 f : 0.043776 f+1 : 0.003614 f-1 : 0.004023 f+2 : 0.007899 f-2 : 0.003204 f+3 : 0.007774 f-3 : 0.013710 10 H s : 0.798090 s : 0.798090 pz : 0.015133 p : 0.060664 px : 0.033605 py : 0.011927 11 C s : 2.757554 s : 2.757554 pz : 0.926118 p : 2.960960 px : 1.048325 py : 0.986518 dz2 : 0.025366 d : 0.399679 dxz : 0.084904 dyz : 0.034425 dx2y2 : 0.125591 dxy : 0.129392 f0 : 0.003566 f : 0.043374 f+1 : 0.004475 f-1 : 0.002715 f+2 : 0.006083 f-2 : 0.004695 f+3 : 0.008188 f-3 : 0.013653 12 H s : 0.799055 s : 0.799055 pz : 0.016275 p : 0.060549 px : 0.019361 py : 0.024914 13 H s : 0.797562 s : 0.797562 pz : 0.016567 p : 0.060249 px : 0.014804 py : 0.028878 14 H s : 0.820166 s : 0.820166 pz : 0.017708 p : 0.071453 px : 0.035335 py : 0.018410 15 H s : 0.816040 s : 0.816040 pz : 0.021854 p : 0.072995 px : 0.024318 py : 0.026824 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 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 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 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 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 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 0.9409 1.0000 0.0591 0.9879 0.9879 -0.0000 1 C 6.3487 6.0000 -0.3487 3.6553 3.6553 0.0000 2 C 6.2683 6.0000 -0.2683 4.0027 4.0027 0.0000 3 C 5.9368 6.0000 0.0632 3.8308 3.8308 0.0000 4 C 6.3538 6.0000 -0.3538 3.8437 3.8437 -0.0000 5 C 5.8860 6.0000 0.1140 3.6836 3.6836 -0.0000 6 C 6.2812 6.0000 -0.2812 3.9369 3.9369 -0.0000 7 C 6.1914 6.0000 -0.1914 3.8448 3.8448 -0.0000 8 H 0.9096 1.0000 0.0904 0.9770 0.9770 -0.0000 9 C 6.1502 6.0000 -0.1502 3.8515 3.8515 -0.0000 10 H 0.8799 1.0000 0.1201 0.9600 0.9600 -0.0000 11 C 6.2644 6.0000 -0.2644 3.9267 3.9267 0.0000 12 H 0.8949 1.0000 0.1051 0.9633 0.9633 -0.0000 13 H 0.9004 1.0000 0.0996 0.9659 0.9659 -0.0000 14 H 0.8856 1.0000 0.1144 0.9755 0.9755 0.0000 15 H 0.9080 1.0000 0.0920 0.9785 0.9785 0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9019 B( 1-C , 2-C ) : 1.3655 B( 1-C , 3-C ) : 1.2439 B( 2-C , 4-C ) : 1.5864 B( 2-C , 14-H ) : 0.9770 B( 3-C , 5-C ) : 1.2612 B( 3-C , 6-C ) : 1.3120 B( 4-C , 5-C ) : 1.1037 B( 4-C , 15-H ) : 1.0115 B( 5-C , 11-C ) : 1.3303 B( 6-C , 7-C ) : 1.4167 B( 6-C , 8-H ) : 0.9966 B( 7-C , 9-C ) : 1.3111 B( 7-C , 10-H ) : 0.9947 B( 9-C , 11-C ) : 1.4480 B( 9-C , 12-H ) : 0.9830 B( 11-C , 13-H ) : 0.9847 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 45 sec Total time .... 45.256 sec Sum of individual times .... 44.820 sec ( 99.0%) Fock matrix formation .... 43.119 sec ( 95.3%) Split-RI-J .... 4.534 sec ( 10.5% of F) Chain of spheres X .... 30.304 sec ( 70.3% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.898 sec ( 6.7% of F) Basis function eval. .... 0.408 sec ( 14.1% of XC) Density eval. .... 0.763 sec ( 26.3% of XC) XC-Functional eval. .... 0.035 sec ( 1.2% of XC) XC-Potential eval. .... 1.430 sec ( 49.3% of XC) Diagonalization .... 0.267 sec ( 0.6%) Density matrix formation .... 0.026 sec ( 0.1%) Population analysis .... 0.041 sec ( 0.1%) Initial guess .... 0.280 sec ( 0.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.261 sec ( 0.6%) Grid generation .... 0.825 sec ( 1.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.579790513588 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000789241 0.010966205 0.016833226 2 C : -0.011092756 -0.043288637 -0.028823033 3 C : 0.082518800 -0.017922244 -0.006657026 4 C : -0.029014764 0.041207401 0.010729901 5 C : 0.035930129 0.043014762 0.020077278 6 C : -0.035504268 -0.011146005 -0.001342933 7 C : 0.012280250 -0.005381237 -0.003997766 8 C : 0.002790992 0.010078147 0.003199658 9 H : 0.000626967 0.000885748 0.000330206 10 C : -0.004306535 -0.008296277 -0.003286778 11 H : 0.001102017 -0.000022382 0.000079761 12 C : 0.008238139 -0.003575218 0.000912814 13 H : 0.000596519 -0.000714689 -0.000078616 14 H : -0.000460326 -0.001316233 -0.000120060 15 H : -0.038081831 0.016608094 0.000872864 16 H : -0.025728831 -0.030785163 -0.008308102 Difference to translation invariance: : 0.0006837439 0.0003122712 0.0004213944 Norm of the cartesian gradient ... 0.1479820402 RMS gradient ... 0.0213593677 MAX gradient ... 0.0825187995 ------- TIMINGS ------- Total SCF gradient time ... 7.779 sec One electron gradient .... 0.065 sec ( 0.8%) Prescreening matrices .... 0.132 sec ( 1.7%) RI-J Coulomb gradient .... 0.737 sec ( 9.5%) COSX gradient .... 3.715 sec ( 47.8%) XC gradient .... 1.937 sec ( 24.9%) CPCM gradient .... 0.482 sec ( 6.2%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.473 sec ( 6.1%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.579790514 Eh Current gradient norm .... 0.147982040 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 .... 0.905515102 Lowest eigenvalues of augmented Hessian: -0.023878761 0.017317073 0.019566464 0.020692817 0.022098290 Length of the computed step .... 0.468588579 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.023879 iter: 1 x= -0.038347 g= 8.955537 f(x)= 0.129575 iter: 2 x= -0.050678 g= 3.702606 f(x)= 0.045656 iter: 3 x= -0.055983 g= 2.103903 f(x)= 0.011160 iter: 4 x= -0.056623 g= 1.710167 f(x)= 0.001096 iter: 5 x= -0.056631 g= 1.669911 f(x)= 0.000013 iter: 6 x= -0.056631 g= 1.669432 f(x)= 0.000000 iter: 7 x= -0.056631 g= 1.669432 f(x)= 0.000000 The output lambda is .... -0.056631 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0327326835 Transforming coordinates: Iter 0: RMS(Cart)= 0.0413254013 RMS(Int)= 1.5286725721 Iter 1: RMS(Cart)= 0.0017869160 RMS(Int)= 0.0015079645 Iter 2: RMS(Cart)= 0.0001899739 RMS(Int)= 0.0001659892 Iter 3: RMS(Cart)= 0.0000207280 RMS(Int)= 0.0000179320 Iter 4: RMS(Cart)= 0.0000023091 RMS(Int)= 0.0000019598 Iter 5: RMS(Cart)= 0.0000002569 RMS(Int)= 0.0000002182 Iter 6: RMS(Cart)= 0.0000000272 RMS(Int)= 0.0000000232 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0095817097 0.0001000000 NO MAX gradient 0.0414388007 0.0003000000 NO RMS step 0.0327326835 0.0020000000 NO MAX step 0.1275329345 0.0040000000 NO ........................................................ Max(Bonds) 0.0437 Max(Angles) 2.24 Max(Dihed) 7.31 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) 1.0947 0.000341 -0.0004 1.0943 2. B(C 2,C 1) 1.4972 0.031448 -0.0363 1.4608 3. B(C 3,C 1) 1.4963 0.029685 -0.0329 1.4634 4. B(C 4,C 2) 1.4014 0.018000 -0.0151 1.3864 5. B(C 5,C 4) 1.4559 0.024523 -0.0228 1.4331 6. B(C 5,C 3) 1.4009 -0.015609 0.0139 1.4147 7. B(C 6,C 3) 1.3813 -0.012211 0.0093 1.3906 8. B(C 7,C 6) 1.3888 0.001082 -0.0010 1.3878 9. B(H 8,C 6) 1.0848 -0.001084 0.0014 1.0862 10. B(C 9,C 7) 1.3901 -0.009902 0.0074 1.3975 11. B(H 10,C 7) 1.0843 -0.001056 0.0013 1.0856 12. B(C 11,C 9) 1.3858 0.000104 -0.0002 1.3856 13. B(C 11,C 5) 1.3879 -0.008510 0.0067 1.3946 14. B(H 12,C 9) 1.0841 -0.000913 0.0011 1.0852 15. B(H 13,C 11) 1.0843 -0.001390 0.0017 1.0861 16. B(H 14,C 2) 1.0320 -0.041439 0.0437 1.0757 17. B(H 15,C 4) 1.0320 -0.040906 0.0431 1.0751 18. A(H 0,C 1,C 2) 112.07 -0.005489 2.14 114.21 19. A(C 2,C 1,C 3) 103.00 0.001969 0.09 103.09 20. A(H 0,C 1,C 3) 111.92 -0.006023 2.24 114.17 21. A(C 4,C 2,H 14) 124.99 0.005934 -0.56 124.43 22. A(C 1,C 2,H 14) 124.99 0.007344 -0.79 124.20 23. A(C 1,C 2,C 4) 110.03 -0.013278 1.34 111.37 24. A(C 1,C 3,C 5) 110.07 0.000941 -0.15 109.91 25. A(C 5,C 3,C 6) 120.40 0.005023 -0.53 119.87 26. A(C 1,C 3,C 6) 129.53 -0.005960 0.68 130.21 27. A(C 2,C 4,C 5) 108.44 0.004645 -0.68 107.76 28. A(C 5,C 4,H 15) 125.78 -0.000952 0.16 125.94 29. A(C 2,C 4,H 15) 125.78 -0.003692 0.52 126.30 30. A(C 3,C 5,C 4) 108.46 0.005719 -0.59 107.87 31. A(C 4,C 5,C 11) 131.12 -0.006344 0.67 131.79 32. A(C 3,C 5,C 11) 120.42 0.000628 -0.07 120.35 33. A(C 7,C 6,H 8) 120.24 0.001387 -0.18 120.06 34. A(C 3,C 6,H 8) 120.67 0.001100 -0.14 120.53 35. A(C 3,C 6,C 7) 119.09 -0.002486 0.31 119.40 36. A(C 9,C 7,H 10) 119.70 0.000656 -0.06 119.64 37. A(C 6,C 7,H 10) 119.77 0.000445 -0.03 119.74 38. A(C 6,C 7,C 9) 120.53 -0.001100 0.08 120.62 39. A(C 11,C 9,H 12) 119.70 0.000303 -0.01 119.69 40. A(C 7,C 9,H 12) 119.62 0.000392 -0.02 119.60 41. A(C 7,C 9,C 11) 120.68 -0.000696 0.03 120.71 42. A(C 9,C 11,H 13) 120.19 0.000774 -0.10 120.09 43. A(C 5,C 11,H 13) 120.93 0.000598 -0.08 120.85 44. A(C 5,C 11,C 9) 118.88 -0.001372 0.18 119.05 45. D(H 14,C 2,C 1,H 0) 59.60 0.008039 -4.45 55.15 46. D(C 4,C 2,C 1,H 0) -120.40 0.011519 -7.31 -127.71 47. D(H 14,C 2,C 1,C 3) -179.93 -0.000727 -0.63 -180.56 48. D(C 4,C 2,C 1,C 3) 0.07 0.002754 -3.49 -3.42 49. D(C 6,C 3,C 1,H 0) -59.66 -0.008582 5.01 -54.64 50. D(C 6,C 3,C 1,C 2) 179.77 -0.000187 1.27 181.04 51. D(C 5,C 3,C 1,C 2) -0.10 -0.002402 3.04 2.94 52. D(C 5,C 3,C 1,H 0) 120.47 -0.010796 6.78 127.25 53. D(H 15,C 4,C 2,H 14) -0.01 0.000493 -0.28 -0.29 54. D(H 15,C 4,C 2,C 1) 179.99 -0.002988 2.58 182.57 55. D(C 5,C 4,C 2,C 1) -0.01 -0.002163 2.72 2.71 56. D(C 5,C 4,C 2,H 14) 179.99 0.001317 -0.14 179.85 57. D(C 11,C 5,C 3,C 1) 179.85 0.001885 -1.71 178.14 58. D(C 4,C 5,C 3,C 6) -179.79 -0.000740 0.01 -179.77 59. D(C 4,C 5,C 3,C 1) 0.10 0.001225 -1.57 -1.47 60. D(C 11,C 5,C 4,H 15) 0.23 0.000618 -0.41 -0.18 61. D(C 11,C 5,C 4,C 2) -179.77 -0.000207 -0.55 -180.32 62. D(C 3,C 5,C 4,H 15) 179.94 0.001403 -0.58 179.37 63. D(C 3,C 5,C 4,C 2) -0.06 0.000579 -0.72 -0.78 64. D(C 11,C 5,C 3,C 6) -0.04 -0.000080 -0.13 -0.17 65. D(H 8,C 6,C 3,C 5) 179.83 0.000775 -0.55 179.28 66. D(H 8,C 6,C 3,C 1) -0.03 -0.001630 1.37 1.34 67. D(C 7,C 6,C 3,C 5) 0.20 0.000679 -0.33 -0.13 68. D(C 7,C 6,C 3,C 1) -179.66 -0.001727 1.59 -178.07 69. D(H 10,C 7,C 6,H 8) 0.04 -0.000240 0.26 0.30 70. D(H 10,C 7,C 6,C 3) 179.67 -0.000145 0.04 179.71 71. D(C 9,C 7,C 6,H 8) -179.90 -0.000764 0.68 -179.21 72. D(C 9,C 7,C 6,C 3) -0.27 -0.000669 0.47 0.20 73. D(H 12,C 9,C 7,C 6) -179.79 0.000440 -0.31 -180.10 74. D(C 11,C 9,C 7,H 10) -179.77 -0.000458 0.29 -179.48 75. D(C 11,C 9,C 7,C 6) 0.17 0.000065 -0.14 0.03 76. D(H 12,C 9,C 7,H 10) 0.27 -0.000084 0.12 0.39 77. D(H 13,C 11,C 9,H 12) 0.22 0.000039 0.08 0.30 78. D(C 5,C 11,C 9,H 12) 179.96 0.000159 -0.16 179.80 79. D(C 5,C 11,C 9,C 7) -0.00 0.000533 -0.33 -0.33 80. D(H 13,C 11,C 5,C 4) -0.64 0.000459 0.04 -0.61 81. D(H 13,C 11,C 5,C 3) 179.67 -0.000413 0.22 179.90 82. D(H 13,C 11,C 9,C 7) -179.74 0.000413 -0.09 -179.83 83. D(C 9,C 11,C 5,C 4) 179.62 0.000338 0.27 179.89 84. D(C 9,C 11,C 5,C 3) -0.06 -0.000534 0.46 0.40 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.082193 -0.803004 -0.029598 C 0.011095 0.161835 -0.537331 C 1.222475 0.903288 -0.195161 C -1.057463 1.109925 -0.219758 C 0.926032 2.196278 0.207876 C -0.500049 2.337718 0.208018 C -2.437886 0.972269 -0.316061 C -3.254204 2.045375 0.012834 H -2.877039 0.038211 -0.654444 C -2.700888 3.257725 0.433792 H -4.332428 1.945547 -0.064866 C -1.327442 3.412960 0.530601 H -3.354613 4.086584 0.685383 H -0.908276 4.358681 0.861491 H 2.219058 0.510214 -0.291912 H 1.635769 2.958256 0.475296 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.155321 -1.517457 -0.055931 1 C 6.0000 0 12.011 0.020966 0.305823 -1.015409 2 C 6.0000 0 12.011 2.310143 1.706967 -0.368801 3 C 6.0000 0 12.011 -1.998315 2.097453 -0.415282 4 C 6.0000 0 12.011 1.749947 4.150364 0.392830 5 C 6.0000 0 12.011 -0.944955 4.417647 0.393097 6 C 6.0000 0 12.011 -4.606936 1.837322 -0.597268 7 C 6.0000 0 12.011 -6.149554 3.865199 0.024252 8 H 1.0000 0 1.008 -5.436816 0.072208 -1.236720 9 C 6.0000 0 12.011 -5.103938 6.156208 0.819747 10 H 1.0000 0 1.008 -8.187103 3.676551 -0.122580 11 C 6.0000 0 12.011 -2.508502 6.449560 1.002691 12 H 1.0000 0 1.008 -6.339299 7.722525 1.295187 13 H 1.0000 0 1.008 -1.716393 8.236713 1.627982 14 H 1.0000 0 1.008 4.193413 0.964164 -0.551634 15 H 1.0000 0 1.008 3.091156 5.590293 0.898180 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094261878800 0.00000000 0.00000000 C 2 1 0 1.460916098065 114.17423399 0.00000000 C 2 1 3 1.463401057772 114.09804532 241.83943265 C 3 2 1 1.386413047275 111.35322204 232.25870903 C 4 2 1 1.414630516186 109.88927278 127.25547567 C 4 2 1 1.390608136984 130.21660655 305.36099401 C 7 4 2 1.387841490787 119.40187256 181.92740256 H 7 4 2 1.086196757812 120.53346335 1.33442008 C 8 7 4 1.397553618062 120.61444734 0.19762748 H 8 7 4 1.085620149033 119.74384258 179.70898483 C 10 8 7 1.385577034747 120.70954294 0.03146881 H 10 8 7 1.085201435348 119.59716170 179.90397519 H 12 10 8 1.086082722430 120.09318316 180.16902173 H 3 2 1 1.075660824992 124.17372275 55.13102031 H 5 3 2 1.075104778579 126.30928140 182.58063202 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.067855269723 0.00000000 0.00000000 C 2 1 0 2.760731329980 114.17423399 0.00000000 C 2 1 3 2.765427223279 114.09804532 241.83943265 C 3 2 1 2.619940967845 111.35322204 232.25870903 C 4 2 1 2.673264256279 109.88927278 127.25547567 C 4 2 1 2.627868538502 130.21660655 305.36099401 C 7 4 2 2.622640334880 119.40187256 181.92740256 H 7 4 2 2.052614399818 120.53346335 1.33442008 C 8 7 4 2.640993595608 120.61444734 0.19762748 H 8 7 4 2.051524767140 119.74384258 179.70898483 C 10 8 7 2.618361133123 120.70954294 0.03146881 H 10 8 7 2.050733512946 119.59716170 179.90397519 H 12 10 8 2.052398904177 120.09318316 180.16902173 H 3 2 1 2.032704372222 124.17372275 55.13102031 H 5 3 2 2.031653596784 126.30928140 182.58063202 ************************************************************ * 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 ... 7.390e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.027 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) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18916 ( 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 ... 18916 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 81.03 (63.80%) Average number of basis functions per batch ... 212.46 (66.19%) Average number of large shells per batch ... 63.23 (78.04%) Average number of large basis fcns per batch ... 163.13 (76.78%) Maximum spatial batch extension ... 17.68, 16.38, 19.59 au Average spatial batch extension ... 0.51, 0.52, 0.58 au Time for grid setup = 0.084 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6991 ( 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 ... 6991 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 437 Average number of shells per batch ... 86.38 (68.01%) Average number of basis functions per batch ... 230.62 (71.85%) Average number of large shells per batch ... 68.62 (79.45%) Average number of large basis fcns per batch ... 178.38 (77.34%) Maximum spatial batch extension ... 11.34, 14.03, 22.51 au Average spatial batch extension ... 0.62, 0.82, 1.16 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8783 ( 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 ... 8783 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 549 Average number of shells per batch ... 86.20 (67.87%) Average number of basis functions per batch ... 229.00 (71.34%) Average number of large shells per batch ... 68.05 (78.94%) Average number of large basis fcns per batch ... 176.65 (77.14%) Maximum spatial batch extension ... 11.69, 15.39, 18.42 au Average spatial batch extension ... 0.56, 0.71, 0.90 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16586 ( 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 ... 16586 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 1037 Average number of shells per batch ... 82.91 (65.29%) Average number of basis functions per batch ... 218.23 (67.98%) Average number of large shells per batch ... 65.31 (78.77%) Average number of large basis fcns per batch ... 169.43 (77.64%) Maximum spatial batch extension ... 16.96, 15.96, 15.58 au Average spatial batch extension ... 0.54, 0.52, 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) Time for X-Grid setup = 0.344 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 ... 512 GEPOL Volume ... 1019.7726 GEPOL Surface-area ... 563.2343 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 -346.5902016442 0.000000000000 0.01029364 0.00012620 0.0039908 0.010245142 1 -346.5909740107 -0.000772366483 0.00473234 0.00011246 0.0035459 0.009162401 2 -346.5920817822 -0.001107771578 0.00904769 0.00019733 0.0030281 0.007455116 3 -346.5934175366 -0.001335754315 0.01323558 0.00030211 0.0018163 0.004527078 *** 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 -346.59420105 -0.0007835139 0.000127 0.000127 0.000401 0.000009 *** Restarting incremental Fock matrix formation *** 5 -346.59420180 -0.0000007449 0.000040 0.000252 0.001262 0.000020 6 -346.59420160 0.0000001936 0.000074 0.000175 0.000278 0.000005 7 -346.59420194 -0.0000003393 0.000012 0.000058 0.000255 0.000004 8 -346.59420193 0.0000000155 0.000014 0.000027 0.000077 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72574 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72574 Total number of batches ... 1144 Average number of points per batch ... 63 Average number of grid points per atom ... 4536 Average number of shells per batch ... 74.42 (58.60%) Average number of basis functions per batch ... 194.32 (60.54%) Average number of large shells per batch ... 56.92 (76.48%) Average number of large basis fcns per batch ... 145.00 (74.62%) Maximum spatial batch extension ... 20.18, 19.94, 20.37 au Average spatial batch extension ... 0.34, 0.38, 0.39 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000331572 Integrated number of electrons ... 61.999929416 Previous integrated no of electrons ... 62.000923841 Old exchange energy = -5.732349288 Eh New exchange energy = -5.732327888 Eh Exchange energy change after final integration = 0.000021400 Eh Total energy after final integration = -346.593848976 Eh Final COS-X integration done in = 3.656 sec Total Energy : -346.59384898 Eh -9431.29811 eV Last Energy change ... -2.3377e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 29 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.593848976245 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000466301 0.008347108 0.018124758 2 C : -0.006762971 -0.027070745 -0.033737021 3 C : 0.024761987 0.002679249 0.006364653 4 C : -0.011270025 0.024708658 0.010977814 5 C : 0.008767571 0.007142168 0.004323008 6 C : -0.017295050 -0.010452554 -0.000451041 7 C : 0.007166370 -0.005552317 -0.004259321 8 C : 0.001026039 0.006513107 0.001979610 9 H : 0.000195543 0.000378080 -0.000056716 10 C : -0.003278809 -0.004821076 -0.001773020 11 H : 0.000216533 -0.000151705 -0.000105136 12 C : 0.006836459 -0.000316342 0.001352900 13 H : 0.000237693 -0.000037692 0.000105617 14 H : -0.000270022 -0.000284878 0.000268564 15 H : -0.006448403 0.004025064 -0.002447658 16 H : -0.003520369 -0.005124543 0.000018235 Difference to translation invariance: : 0.0008288460 -0.0000184188 0.0006852473 Norm of the cartesian gradient ... 0.0687436890 RMS gradient ... 0.0099222968 MAX gradient ... 0.0337370205 ------- TIMINGS ------- Total SCF gradient time ... 7.420 sec One electron gradient .... 0.067 sec ( 0.9%) Prescreening matrices .... 0.130 sec ( 1.8%) RI-J Coulomb gradient .... 0.743 sec ( 10.0%) COSX gradient .... 3.706 sec ( 49.9%) XC gradient .... 1.926 sec ( 26.0%) CPCM gradient .... 0.468 sec ( 6.3%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.459 sec ( 6.2%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.593848976 Eh Current gradient norm .... 0.068743689 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 .... 0.888181287 Lowest eigenvalues of augmented Hessian: -0.014048064 0.017565067 0.018995695 0.020706367 0.022288521 Length of the computed step .... 0.517341682 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.014048 iter: 1 x= -0.026837 g= 13.890650 f(x)= 0.177642 iter: 2 x= -0.038836 g= 5.468909 f(x)= 0.065621 iter: 3 x= -0.044836 g= 2.923219 f(x)= 0.017540 iter: 4 x= -0.045779 g= 2.255264 f(x)= 0.002128 iter: 5 x= -0.045798 g= 2.170540 f(x)= 0.000040 iter: 6 x= -0.045798 g= 2.168917 f(x)= 0.000000 iter: 7 x= -0.045798 g= 2.168917 f(x)= 0.000000 The output lambda is .... -0.045798 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0327326835 Transforming coordinates: Iter 0: RMS(Cart)= 0.0390150329 RMS(Int)= 1.1868556950 Iter 1: RMS(Cart)= 0.0023713031 RMS(Int)= 0.0020920033 Iter 2: RMS(Cart)= 0.0003244063 RMS(Int)= 0.0002872462 Iter 3: RMS(Cart)= 0.0000436561 RMS(Int)= 0.0000379402 Iter 4: RMS(Cart)= 0.0000053238 RMS(Int)= 0.0000047409 Iter 5: RMS(Cart)= 0.0000007765 RMS(Int)= 0.0000006668 Iter 6: RMS(Cart)= 0.0000000869 RMS(Int)= 0.0000000785 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0140584627 0.0000050000 NO RMS gradient 0.0041234040 0.0001000000 NO MAX gradient 0.0169755311 0.0003000000 NO RMS step 0.0327326835 0.0020000000 NO MAX step 0.1381504757 0.0040000000 NO ........................................................ Max(Bonds) 0.0349 Max(Angles) 3.58 Max(Dihed) 7.92 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) 1.0943 0.001025 -0.0021 1.0922 2. B(C 2,C 1) 1.4609 0.016976 -0.0349 1.4260 3. B(C 3,C 1) 1.4634 0.014395 -0.0293 1.4341 4. B(C 4,C 2) 1.3864 0.002803 -0.0053 1.3811 5. B(C 5,C 4) 1.4331 0.009428 -0.0148 1.4183 6. B(C 5,C 3) 1.4146 -0.010174 0.0154 1.4301 7. B(C 6,C 3) 1.3906 -0.006154 0.0084 1.3990 8. B(C 7,C 6) 1.3878 0.002375 -0.0031 1.3848 9. B(H 8,C 6) 1.0862 -0.000360 0.0008 1.0870 10. B(C 9,C 7) 1.3976 -0.004396 0.0060 1.4036 11. B(H 10,C 7) 1.0856 -0.000142 0.0004 1.0860 12. B(C 11,C 9) 1.3856 0.001602 -0.0019 1.3836 13. B(C 11,C 5) 1.3946 -0.003928 0.0057 1.4002 14. B(H 12,C 9) 1.0852 -0.000122 0.0003 1.0855 15. B(H 13,C 11) 1.0861 -0.000297 0.0007 1.0868 16. B(H 14,C 2) 1.0757 -0.007270 0.0165 1.0922 17. B(H 15,C 4) 1.0751 -0.006008 0.0144 1.0895 18. A(H 0,C 1,C 2) 114.17 -0.004484 3.50 117.67 19. A(C 2,C 1,C 3) 103.05 -0.002630 0.99 104.04 20. A(H 0,C 1,C 3) 114.10 -0.004761 3.58 117.68 21. A(C 4,C 2,H 14) 124.41 0.001992 -0.23 124.17 22. A(C 1,C 2,H 14) 124.17 0.002174 -0.30 123.87 23. A(C 1,C 2,C 4) 111.35 -0.004106 0.48 111.84 24. A(C 1,C 3,C 5) 109.89 0.001573 -0.57 109.32 25. A(C 5,C 3,C 6) 119.87 0.003491 -0.57 119.30 26. A(C 1,C 3,C 6) 130.22 -0.005036 1.12 131.34 27. A(C 2,C 4,C 5) 107.75 0.001846 -0.42 107.33 28. A(C 5,C 4,H 15) 125.94 -0.000310 0.06 126.00 29. A(C 2,C 4,H 15) 126.31 -0.001539 0.35 126.66 30. A(C 3,C 5,C 4) 107.84 0.003307 -0.57 107.28 31. A(C 4,C 5,C 11) 131.80 -0.004689 0.86 132.66 32. A(C 3,C 5,C 11) 120.36 0.001386 -0.29 120.06 33. A(C 7,C 6,H 8) 120.06 0.001122 -0.22 119.85 34. A(C 3,C 6,H 8) 120.53 0.001179 -0.22 120.31 35. A(C 3,C 6,C 7) 119.40 -0.002303 0.44 119.84 36. A(C 9,C 7,H 10) 119.64 0.000428 -0.06 119.58 37. A(C 6,C 7,H 10) 119.74 0.000058 0.02 119.77 38. A(C 6,C 7,C 9) 120.61 -0.000483 0.04 120.65 39. A(C 11,C 9,H 12) 119.69 -0.000025 0.03 119.72 40. A(C 7,C 9,H 12) 119.60 0.000319 -0.05 119.55 41. A(C 7,C 9,C 11) 120.71 -0.000294 0.02 120.72 42. A(C 9,C 11,H 13) 120.09 0.000701 -0.14 119.95 43. A(C 5,C 11,H 13) 120.86 0.001093 -0.22 120.63 44. A(C 5,C 11,C 9) 119.05 -0.001795 0.37 119.41 45. D(H 14,C 2,C 1,H 0) 55.13 0.009067 -6.86 48.27 46. D(C 4,C 2,C 1,H 0) -127.74 0.010377 -7.80 -135.54 47. D(H 14,C 2,C 1,C 3) 179.43 -0.001329 -0.13 179.30 48. D(C 4,C 2,C 1,C 3) -3.44 -0.000019 -1.07 -4.51 49. D(C 6,C 3,C 1,H 0) -54.64 -0.009118 6.87 -47.77 50. D(C 6,C 3,C 1,C 2) -178.99 0.001088 0.20 -178.78 51. D(C 5,C 3,C 1,C 2) 2.91 -0.000054 1.25 4.16 52. D(C 5,C 3,C 1,H 0) 127.26 -0.010260 7.92 135.17 53. D(H 15,C 4,C 2,H 14) -0.30 0.000135 0.24 -0.06 54. D(H 15,C 4,C 2,C 1) -177.42 -0.001185 1.18 -176.24 55. D(C 5,C 4,C 2,C 1) 2.71 0.000344 0.48 3.19 56. D(C 5,C 4,C 2,H 14) 179.83 0.001664 -0.46 179.36 57. D(C 11,C 5,C 3,C 1) 178.16 0.000731 -1.10 177.06 58. D(C 4,C 5,C 3,C 6) -179.78 -0.000607 -0.11 -179.89 59. D(C 4,C 5,C 3,C 1) -1.45 0.000216 -1.03 -2.48 60. D(C 11,C 5,C 4,H 15) -0.17 0.000418 -0.25 -0.43 61. D(C 11,C 5,C 4,C 2) 179.70 -0.001106 0.45 180.14 62. D(C 3,C 5,C 4,H 15) 179.37 0.001054 -0.34 179.03 63. D(C 3,C 5,C 4,C 2) -0.75 -0.000470 0.36 -0.39 64. D(C 11,C 5,C 3,C 6) -0.17 -0.000092 -0.18 -0.35 65. D(H 8,C 6,C 3,C 5) 179.28 0.000317 -0.20 179.08 66. D(H 8,C 6,C 3,C 1) 1.33 -0.000870 0.94 2.27 67. D(C 7,C 6,C 3,C 5) -0.13 0.000434 -0.16 -0.28 68. D(C 7,C 6,C 3,C 1) -178.07 -0.000753 0.98 -177.10 69. D(H 10,C 7,C 6,H 8) 0.30 -0.000048 0.11 0.41 70. D(H 10,C 7,C 6,C 3) 179.71 -0.000164 0.07 179.78 71. D(C 9,C 7,C 6,H 8) -179.21 -0.000305 0.37 -178.85 72. D(C 9,C 7,C 6,C 3) 0.20 -0.000421 0.33 0.52 73. D(H 12,C 9,C 7,C 6) 179.90 0.000273 -0.22 179.69 74. D(C 11,C 9,C 7,H 10) -179.48 -0.000209 0.09 -179.39 75. D(C 11,C 9,C 7,C 6) 0.03 0.000045 -0.16 -0.13 76. D(H 12,C 9,C 7,H 10) 0.39 0.000019 0.03 0.43 77. D(H 13,C 11,C 9,H 12) 0.30 0.000119 0.01 0.31 78. D(C 5,C 11,C 9,H 12) 179.80 0.000083 -0.12 179.68 79. D(C 5,C 11,C 9,C 7) -0.33 0.000312 -0.18 -0.51 80. D(H 13,C 11,C 5,C 4) -0.60 0.000383 0.13 -0.48 81. D(H 13,C 11,C 5,C 3) 179.90 -0.000321 0.22 180.11 82. D(H 13,C 11,C 9,C 7) -179.83 0.000347 -0.05 -179.88 83. D(C 9,C 11,C 5,C 4) 179.90 0.000421 0.26 180.15 84. D(C 9,C 11,C 5,C 3) 0.40 -0.000283 0.35 0.74 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.077484 -0.836438 -0.139702 C 0.014595 0.184875 -0.515571 C 1.198807 0.902680 -0.173303 C -1.045945 1.098364 -0.201765 C 0.921559 2.196610 0.221849 C -0.488291 2.346205 0.218340 C -2.435587 0.967475 -0.297154 C -3.252346 2.039754 0.020150 H -2.876815 0.031104 -0.629029 C -2.699927 3.264070 0.427253 H -4.330745 1.937686 -0.057776 C -1.328927 3.423916 0.522375 H -3.356625 4.094594 0.666799 H -0.914505 4.376873 0.840658 H 2.207339 0.496249 -0.276176 H 1.646846 2.967842 0.479212 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.146423 -1.580639 -0.263999 1 C 6.0000 0 12.011 0.027580 0.349362 -0.974289 2 C 6.0000 0 12.011 2.265417 1.705818 -0.327495 3 C 6.0000 0 12.011 -1.976550 2.075608 -0.381280 4 C 6.0000 0 12.011 1.741494 4.150992 0.419233 5 C 6.0000 0 12.011 -0.922735 4.433684 0.412604 6 C 6.0000 0 12.011 -4.602592 1.828263 -0.561540 7 C 6.0000 0 12.011 -6.146044 3.854577 0.038078 8 H 1.0000 0 1.008 -5.436392 0.058779 -1.188692 9 C 6.0000 0 12.011 -5.102122 6.168198 0.807391 10 H 1.0000 0 1.008 -8.183921 3.661695 -0.109181 11 C 6.0000 0 12.011 -2.511308 6.470264 0.987146 12 H 1.0000 0 1.008 -6.343102 7.737661 1.260067 13 H 1.0000 0 1.008 -1.728164 8.271091 1.588613 14 H 1.0000 0 1.008 4.171266 0.937776 -0.521896 15 H 1.0000 0 1.008 3.112088 5.608408 0.905580 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.092170303026 0.00000000 0.00000000 C 2 1 0 1.426446641485 117.25679767 0.00000000 C 2 1 3 1.434462864699 117.25060506 235.24409440 C 3 2 1 1.381038431460 111.92947354 224.34813289 C 5 3 2 1.417768049194 107.32447883 3.11074221 C 4 2 1 1.399047954900 131.28955472 312.33921888 C 7 4 2 1.384760084348 119.85369928 182.89959796 H 7 4 2 1.087020318281 120.30368870 2.26884383 C 8 7 4 1.403512985525 120.64978746 0.52690422 H 8 7 4 1.086017375712 119.76635787 179.78392268 C 10 8 7 1.383560480492 120.71367521 359.87258179 H 10 8 7 1.085543674453 119.55732580 179.68262754 H 12 10 8 1.086819076970 119.95313664 180.11088626 H 3 2 1 1.092202268507 123.82996684 48.15000294 H 5 3 2 1.089529881907 126.66661555 183.73337703 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.063902764320 0.00000000 0.00000000 C 2 1 0 2.695593497059 117.25679767 0.00000000 C 2 1 3 2.710741963561 117.25060506 235.24409440 C 3 2 1 2.609784415880 111.92947354 224.34813289 C 5 3 2 2.679193334400 107.32447883 3.11074221 C 4 2 1 2.643817482984 131.28955472 312.33921888 C 7 4 2 2.616817320604 119.85369928 182.89959796 H 7 4 2 2.054170703558 120.30368870 2.26884383 C 8 7 4 2.652255168044 120.64978746 0.52690422 H 8 7 4 2.052275416776 119.76635787 179.78392268 C 10 8 7 2.614550397847 120.71367521 359.87258179 H 10 8 7 2.051380251126 119.55732580 179.68262754 H 12 10 8 2.053790412595 119.95313664 180.11088626 H 3 2 1 2.063963170325 123.82996684 48.15000294 H 5 3 2 2.058913091527 126.66661555 183.73337703 ************************************************************ * 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 ... 7.662e-06 Time for diagonalization ... 0.051 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.061 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) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18916 ( 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 ... 18916 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 81.18 (63.92%) Average number of basis functions per batch ... 212.62 (66.24%) Average number of large shells per batch ... 63.74 (78.52%) Average number of large basis fcns per batch ... 164.77 (77.50%) Maximum spatial batch extension ... 15.96, 18.54, 15.53 au Average spatial batch extension ... 0.51, 0.54, 0.58 au Time for grid setup = 0.101 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6987 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 6987 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 437 Average number of shells per batch ... 86.88 (68.41%) Average number of basis functions per batch ... 232.12 (72.31%) Average number of large shells per batch ... 69.12 (79.57%) Average number of large basis fcns per batch ... 180.38 (77.71%) Maximum spatial batch extension ... 11.88, 14.11, 25.74 au Average spatial batch extension ... 0.62, 0.68, 1.02 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8780 ( 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 ... 8780 Total number of batches ... 145 Average number of points per batch ... 60 Average number of grid points per atom ... 549 Average number of shells per batch ... 86.60 (68.19%) Average number of basis functions per batch ... 229.70 (71.56%) Average number of large shells per batch ... 68.65 (79.27%) Average number of large basis fcns per batch ... 178.75 (77.82%) Maximum spatial batch extension ... 11.70, 15.28, 18.49 au Average spatial batch extension ... 0.55, 0.70, 0.91 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16585 ( 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 ... 16585 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 1037 Average number of shells per batch ... 82.31 (64.81%) Average number of basis functions per batch ... 216.03 (67.30%) Average number of large shells per batch ... 65.20 (79.21%) Average number of large basis fcns per batch ... 168.80 (78.14%) Maximum spatial batch extension ... 16.90, 16.86, 15.33 au Average spatial batch extension ... 0.55, 0.55, 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) Time for X-Grid setup = 0.507 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 ... 516 GEPOL Volume ... 1017.0874 GEPOL Surface-area ... 561.9796 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 -346.5986202206 0.000000000000 0.00973088 0.00012407 0.0045821 0.008906579 1 -346.5992169134 -0.000596692791 0.00425450 0.00009113 0.0040805 0.007987635 2 -346.6000968526 -0.000879939283 0.00701289 0.00014859 0.0033334 0.006482695 3 -346.6011472294 -0.001050376737 0.01044851 0.00022826 0.0020437 0.003924985 *** 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 -346.60175970 -0.0006124751 0.000174 0.000174 0.000807 0.000011 *** Restarting incremental Fock matrix formation *** 5 -346.60176005 -0.0000003410 0.000045 0.000200 0.001496 0.000021 6 -346.60175988 0.0000001674 0.000061 0.000139 0.000197 0.000003 7 -346.60176017 -0.0000002912 0.000010 0.000047 0.000215 0.000003 8 -346.60176016 0.0000000099 0.000012 0.000020 0.000055 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72572 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72572 Total number of batches ... 1143 Average number of points per batch ... 63 Average number of grid points per atom ... 4536 Average number of shells per batch ... 74.94 (59.01%) Average number of basis functions per batch ... 195.88 (61.02%) Average number of large shells per batch ... 57.49 (76.70%) Average number of large basis fcns per batch ... 146.56 (74.82%) Maximum spatial batch extension ... 19.61, 17.16, 18.71 au Average spatial batch extension ... 0.34, 0.36, 0.39 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000672390 Integrated number of electrons ... 61.999961764 Previous integrated no of electrons ... 62.004065284 Old exchange energy = -5.734099372 Eh New exchange energy = -5.734074657 Eh Exchange energy change after final integration = 0.000024715 Eh Total energy after final integration = -346.601063071 Eh Final COS-X integration done in = 3.646 sec Total Energy : -346.60106307 Eh -9431.49441 eV Last Energy change ... -1.6072e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 30 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.601063070717 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000244160 0.005259128 0.017654749 2 C : -0.000778588 -0.008864143 -0.030201866 3 C : -0.006553304 0.008479185 0.009003614 4 C : 0.003577913 0.008215145 0.008602812 5 C : -0.001565135 -0.008094082 -0.000820481 6 C : -0.003620379 -0.006912484 0.000314041 7 C : 0.001858176 -0.003387819 -0.003762367 8 C : 0.000028123 0.002684825 0.000763641 9 H : -0.000000371 0.000213403 -0.000217594 10 C : -0.001660530 -0.001804147 -0.000554759 11 H : -0.000086004 -0.000162110 -0.000126104 12 C : 0.003744068 0.001781347 0.001310676 13 H : 0.000096650 0.000150216 0.000169969 14 H : -0.000254487 0.000018384 0.000329111 15 H : 0.003260924 -0.000188393 -0.003550077 16 H : 0.002619085 0.002563279 0.001937044 Difference to translation invariance: : 0.0009103010 -0.0000482661 0.0008524098 Norm of the cartesian gradient ... 0.0437436760 RMS gradient ... 0.0063138558 MAX gradient ... 0.0302018662 ------- TIMINGS ------- Total SCF gradient time ... 7.402 sec One electron gradient .... 0.065 sec ( 0.9%) Prescreening matrices .... 0.131 sec ( 1.8%) RI-J Coulomb gradient .... 0.737 sec ( 10.0%) COSX gradient .... 3.686 sec ( 49.8%) XC gradient .... 1.954 sec ( 26.4%) CPCM gradient .... 0.471 sec ( 6.4%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.462 sec ( 6.2%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.601063071 Eh Current gradient norm .... 0.043743676 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 .... 0.870526450 Lowest eigenvalues of augmented Hessian: -0.010146729 0.017575550 0.018903617 0.020704270 0.022258210 Length of the computed step .... 0.565314967 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.010147 iter: 1 x= -0.020293 g= 22.627094 f(x)= 0.229581 iter: 2 x= -0.030106 g= 8.732940 f(x)= 0.085696 iter: 3 x= -0.035583 g= 4.439440 f(x)= 0.024315 iter: 4 x= -0.036665 g= 3.243333 f(x)= 0.003511 iter: 5 x= -0.036698 g= 3.060847 f(x)= 0.000100 iter: 6 x= -0.036698 g= 3.055557 f(x)= 0.000000 iter: 7 x= -0.036698 g= 3.055553 f(x)= 0.000000 iter: 8 x= -0.036698 g= 3.055553 f(x)= 0.000000 The output lambda is .... -0.036698 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0327326835 Transforming coordinates: Iter 0: RMS(Cart)= 0.0381802048 RMS(Int)= 0.0332768367 Iter 1: RMS(Cart)= 0.0023707040 RMS(Int)= 0.0020996007 Iter 2: RMS(Cart)= 0.0003215064 RMS(Int)= 0.0002973634 Iter 3: RMS(Cart)= 0.0000437156 RMS(Int)= 0.0000386067 Iter 4: RMS(Cart)= 0.0000052679 RMS(Int)= 0.0000049142 Iter 5: RMS(Cart)= 0.0000007840 RMS(Int)= 0.0000006907 Iter 6: RMS(Cart)= 0.0000000866 RMS(Int)= 0.0000000811 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0072140945 0.0000050000 NO RMS gradient 0.0024064235 0.0001000000 NO MAX gradient 0.0090623995 0.0003000000 NO RMS step 0.0327326835 0.0020000000 NO MAX step 0.1448668027 0.0040000000 NO ........................................................ Max(Bonds) 0.0152 Max(Angles) 3.53 Max(Dihed) 8.30 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) 1.0922 0.001157 -0.0028 1.0894 2. B(C 2,C 1) 1.4264 0.001162 -0.0152 1.4112 3. B(C 3,C 1) 1.4345 0.000838 -0.0134 1.4211 4. B(C 4,C 2) 1.3810 -0.006050 0.0047 1.3857 5. B(C 5,C 4) 1.4178 -0.001004 -0.0033 1.4145 6. B(C 5,C 3) 1.4299 -0.005253 0.0120 1.4418 7. B(C 6,C 3) 1.3990 -0.000924 0.0042 1.4032 8. B(C 7,C 6) 1.3848 0.001891 -0.0031 1.3817 9. B(H 8,C 6) 1.0870 -0.000089 0.0005 1.0875 10. B(C 9,C 7) 1.4035 -0.000644 0.0031 1.4066 11. B(H 10,C 7) 1.0860 0.000166 -0.0001 1.0860 12. B(C 11,C 9) 1.3836 0.001520 -0.0022 1.3814 13. B(C 11,C 5) 1.4002 -0.000364 0.0027 1.4029 14. B(H 12,C 9) 1.0855 0.000123 -0.0000 1.0855 15. B(H 13,C 11) 1.0868 -0.000012 0.0004 1.0872 16. B(H 14,C 2) 1.0922 0.003367 0.0040 1.0962 17. B(H 15,C 4) 1.0895 0.003954 0.0026 1.0921 18. A(H 0,C 1,C 2) 117.26 -0.003064 3.49 120.75 19. A(C 2,C 1,C 3) 103.94 -0.003442 1.21 105.14 20. A(H 0,C 1,C 3) 117.25 -0.003263 3.53 120.78 21. A(C 4,C 2,H 14) 124.12 -0.000587 0.09 124.21 22. A(C 1,C 2,H 14) 123.83 -0.001212 0.20 124.03 23. A(C 1,C 2,C 4) 111.93 0.001816 -0.32 111.61 24. A(C 1,C 3,C 5) 109.37 0.001462 -0.71 108.66 25. A(C 5,C 3,C 6) 119.28 0.001432 -0.34 118.94 26. A(C 1,C 3,C 6) 131.29 -0.002879 1.02 132.31 27. A(C 2,C 4,C 5) 107.32 -0.000006 -0.06 107.26 28. A(C 5,C 4,H 15) 126.01 -0.000029 -0.01 125.99 29. A(C 2,C 4,H 15) 126.67 0.000049 0.08 126.74 30. A(C 3,C 5,C 4) 107.25 0.000078 -0.16 107.09 31. A(C 4,C 5,C 11) 132.66 -0.001708 0.56 133.22 32. A(C 3,C 5,C 11) 120.09 0.001635 -0.40 119.69 33. A(C 7,C 6,H 8) 119.84 0.000591 -0.15 119.69 34. A(C 3,C 6,H 8) 120.30 0.000874 -0.21 120.10 35. A(C 3,C 6,C 7) 119.85 -0.001466 0.36 120.21 36. A(C 9,C 7,H 10) 119.58 0.000160 -0.04 119.54 37. A(C 6,C 7,H 10) 119.77 -0.000163 0.05 119.82 38. A(C 6,C 7,C 9) 120.65 0.000004 -0.02 120.63 39. A(C 11,C 9,H 12) 119.73 -0.000191 0.05 119.78 40. A(C 7,C 9,H 12) 119.56 0.000168 -0.04 119.52 41. A(C 7,C 9,C 11) 120.71 0.000023 -0.01 120.70 42. A(C 9,C 11,H 13) 119.95 0.000508 -0.13 119.82 43. A(C 5,C 11,H 13) 120.63 0.001116 -0.27 120.36 44. A(C 5,C 11,C 9) 119.41 -0.001626 0.40 119.81 45. D(H 14,C 2,C 1,H 0) 48.15 0.008602 -7.62 40.53 46. D(C 4,C 2,C 1,H 0) -135.65 0.008876 -8.30 -143.95 47. D(H 14,C 2,C 1,C 3) 179.34 -0.001362 -0.20 179.14 48. D(C 4,C 2,C 1,C 3) -4.46 -0.001088 -0.87 -5.34 49. D(C 6,C 3,C 1,H 0) -47.66 -0.008629 7.64 -40.02 50. D(C 6,C 3,C 1,C 2) -178.85 0.001217 0.24 -178.61 51. D(C 5,C 3,C 1,C 2) 4.09 0.000784 0.87 4.96 52. D(C 5,C 3,C 1,H 0) 135.28 -0.009062 8.27 143.56 53. D(H 15,C 4,C 2,H 14) -0.08 0.000003 0.22 0.14 54. D(H 15,C 4,C 2,C 1) -176.27 -0.000244 0.90 -175.37 55. D(C 5,C 4,C 2,C 1) 3.11 0.001038 0.50 3.61 56. D(C 5,C 4,C 2,H 14) 179.30 0.001286 -0.17 179.12 57. D(C 11,C 5,C 3,C 1) 177.11 0.000117 -0.70 176.41 58. D(C 4,C 5,C 3,C 6) -179.88 -0.000612 -0.07 -179.95 59. D(C 4,C 5,C 3,C 1) -2.41 -0.000386 -0.59 -3.00 60. D(C 11,C 5,C 4,H 15) -0.44 0.000276 -0.19 -0.63 61. D(C 11,C 5,C 4,C 2) -179.82 -0.000996 0.20 -179.62 62. D(C 3,C 5,C 4,H 15) 179.00 0.000892 -0.33 178.67 63. D(C 3,C 5,C 4,C 2) -0.38 -0.000380 0.06 -0.32 64. D(C 11,C 5,C 3,C 6) -0.35 -0.000110 -0.19 -0.54 65. D(H 8,C 6,C 3,C 5) 179.08 0.000071 -0.04 179.05 66. D(H 8,C 6,C 3,C 1) 2.27 -0.000382 0.65 2.91 67. D(C 7,C 6,C 3,C 5) -0.28 0.000257 -0.03 -0.31 68. D(C 7,C 6,C 3,C 1) -177.10 -0.000196 0.65 -176.45 69. D(H 10,C 7,C 6,H 8) 0.41 0.000065 0.03 0.44 70. D(H 10,C 7,C 6,C 3) 179.78 -0.000118 0.02 179.81 71. D(C 9,C 7,C 6,H 8) -178.85 -0.000033 0.20 -178.65 72. D(C 9,C 7,C 6,C 3) 0.53 -0.000217 0.19 0.72 73. D(H 12,C 9,C 7,C 6) 179.68 0.000162 -0.16 179.52 74. D(C 11,C 9,C 7,H 10) -179.39 -0.000088 0.03 -179.36 75. D(C 11,C 9,C 7,C 6) -0.13 0.000008 -0.14 -0.26 76. D(H 12,C 9,C 7,H 10) 0.42 0.000067 0.00 0.43 77. D(H 13,C 11,C 9,H 12) 0.30 0.000151 -0.02 0.28 78. D(C 5,C 11,C 9,H 12) 179.68 0.000005 -0.06 179.62 79. D(C 5,C 11,C 9,C 7) -0.51 0.000160 -0.08 -0.59 80. D(H 13,C 11,C 5,C 4) -0.50 0.000420 0.05 -0.45 81. D(H 13,C 11,C 5,C 3) -179.88 -0.000250 0.20 -179.68 82. D(H 13,C 11,C 9,C 7) -179.89 0.000306 -0.04 -179.93 83. D(C 9,C 11,C 5,C 4) -179.87 0.000571 0.08 -179.79 84. D(C 9,C 11,C 5,C 3) 0.75 -0.000099 0.24 0.99 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.072579 -0.863194 -0.254173 C 0.019129 0.195914 -0.492294 C 1.195893 0.897684 -0.151256 C -1.042704 1.090019 -0.184297 C 0.923114 2.200266 0.233552 C -0.482106 2.352917 0.227298 C -2.437399 0.965530 -0.277877 C -3.253724 2.037603 0.027509 H -2.880392 0.026475 -0.601393 C -2.701248 3.269861 0.420727 H -4.331989 1.934636 -0.050180 C -1.332618 3.431018 0.514447 H -3.359176 4.102580 0.648939 H -0.920741 4.389490 0.820608 H 2.206419 0.485452 -0.254205 H 1.652072 2.975610 0.478755 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.137155 -1.631201 -0.480317 1 C 6.0000 0 12.011 0.036148 0.370223 -0.930300 2 C 6.0000 0 12.011 2.259911 1.696376 -0.285832 3 C 6.0000 0 12.011 -1.970425 2.059838 -0.348271 4 C 6.0000 0 12.011 1.744432 4.157901 0.441350 5 C 6.0000 0 12.011 -0.911049 4.446368 0.429531 6 C 6.0000 0 12.011 -4.606016 1.824587 -0.525111 7 C 6.0000 0 12.011 -6.148646 3.850512 0.051985 8 H 1.0000 0 1.008 -5.443151 0.050031 -1.136469 9 C 6.0000 0 12.011 -5.104619 6.179141 0.795058 10 H 1.0000 0 1.008 -8.186274 3.655932 -0.094826 11 C 6.0000 0 12.011 -2.518284 6.483684 0.972164 12 H 1.0000 0 1.008 -6.347923 7.752753 1.226317 13 H 1.0000 0 1.008 -1.739949 8.294934 1.550724 14 H 1.0000 0 1.008 4.169527 0.917372 -0.480378 15 H 1.0000 0 1.008 3.121965 5.623088 0.904715 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.089413599430 0.00000000 0.00000000 C 2 1 0 1.411935668919 120.03741113 0.00000000 C 2 1 3 1.421891294758 120.07356814 227.26629693 C 3 2 1 1.385354756253 111.73510570 215.89483392 C 5 3 2 1.413500762765 107.22123028 3.52095379 C 4 2 1 1.403362905928 132.21675825 320.14992976 C 7 4 2 1.381661426401 120.23906634 183.53803283 H 7 4 2 1.087533546880 120.08304311 2.90910067 C 8 7 4 1.406523602488 120.63131575 0.72057666 H 8 7 4 1.085953553371 119.81902568 179.81295739 C 10 8 7 1.381268161351 120.68962942 359.74201830 H 10 8 7 1.085528650024 119.52285340 179.51779442 H 12 10 8 1.087219807709 119.82367960 180.05179163 H 3 2 1 1.096218444477 123.96589471 40.35655905 H 5 3 2 1.092091118422 126.76108375 184.59687893 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.058693349493 0.00000000 0.00000000 C 2 1 0 2.668171732972 120.03741113 0.00000000 C 2 1 3 2.686985139300 120.07356814 227.26629693 C 3 2 1 2.617941087644 111.73510570 215.89483392 C 5 3 2 2.671129331714 107.22123028 3.52095379 C 4 2 1 2.651971558707 132.21675825 320.14992976 C 7 4 2 2.610961705701 120.23906634 183.53803283 H 7 4 2 2.055140565056 120.08304311 2.90910067 C 8 7 4 2.657944409599 120.63131575 0.72057666 H 8 7 4 2.052154810030 119.81902568 179.81295739 C 10 8 7 2.610218542458 120.68962942 359.74201830 H 10 8 7 2.051351859070 119.52285340 179.51779442 H 12 10 8 2.054547683944 119.82367960 180.05179163 H 3 2 1 2.071552643015 123.96589471 40.35655905 H 5 3 2 2.063753127105 126.76108375 184.59687893 ************************************************************ * 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 ... 7.818e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.026 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18918 ( 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 ... 18918 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 81.28 (64.00%) Average number of basis functions per batch ... 212.56 (66.22%) Average number of large shells per batch ... 64.03 (78.77%) Average number of large basis fcns per batch ... 166.03 (78.11%) Maximum spatial batch extension ... 17.08, 16.00, 15.44 au Average spatial batch extension ... 0.49, 0.50, 0.57 au Time for grid setup = 0.078 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6981 ( 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 ... 6981 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 436 Average number of shells per batch ... 86.06 (67.77%) Average number of basis functions per batch ... 229.06 (71.36%) Average number of large shells per batch ... 68.38 (79.45%) Average number of large basis fcns per batch ... 178.25 (77.82%) Maximum spatial batch extension ... 10.63, 14.04, 16.46 au Average spatial batch extension ... 0.58, 0.70, 0.88 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8777 ( 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 ... 8777 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 549 Average number of shells per batch ... 86.00 (67.72%) Average number of basis functions per batch ... 228.10 (71.06%) Average number of large shells per batch ... 67.50 (78.49%) Average number of large basis fcns per batch ... 174.80 (76.63%) Maximum spatial batch extension ... 11.71, 15.21, 28.11 au Average spatial batch extension ... 0.57, 0.73, 1.01 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16577 ( 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 ... 16577 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 1036 Average number of shells per batch ... 82.69 (65.11%) Average number of basis functions per batch ... 216.57 (67.47%) Average number of large shells per batch ... 65.43 (79.13%) Average number of large basis fcns per batch ... 169.83 (78.42%) Maximum spatial batch extension ... 16.89, 15.69, 15.26 au Average spatial batch extension ... 0.54, 0.52, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.276 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for 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 ... 516 GEPOL Volume ... 1016.8076 GEPOL Surface-area ... 561.7474 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 -346.6049523426 0.000000000000 0.00366848 0.00005699 0.0050853 0.007049435 1 -346.6053397851 -0.000387442513 0.00435820 0.00008562 0.0045796 0.006356497 2 -346.6059492048 -0.000609419749 0.00997619 0.00015123 0.0036772 0.005095611 3 -346.6066563593 -0.000707154432 0.02036197 0.00024588 0.0022201 0.003073464 *** 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 -346.60706006 -0.0004036958 0.000060 0.000060 0.001000 0.000010 *** Restarting incremental Fock matrix formation *** 5 -346.60706004 0.0000000116 0.000020 0.000103 0.000606 0.000006 6 -346.60706000 0.0000000401 0.000035 0.000069 0.000100 0.000001 7 -346.60706009 -0.0000000841 0.000005 0.000017 0.000055 0.000001 8 -346.60706009 -0.0000000008 0.000006 0.000013 0.000021 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) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72583 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72583 Total number of batches ... 1144 Average number of points per batch ... 63 Average number of grid points per atom ... 4536 Average number of shells per batch ... 75.52 (59.47%) Average number of basis functions per batch ... 197.42 (61.50%) Average number of large shells per batch ... 57.99 (76.79%) Average number of large basis fcns per batch ... 148.16 (75.05%) Maximum spatial batch extension ... 14.96, 14.44, 25.85 au Average spatial batch extension ... 0.32, 0.34, 0.40 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.001019858 Integrated number of electrons ... 61.999974304 Previous integrated no of electrons ... 62.008525708 Old exchange energy = -5.734442106 Eh New exchange energy = -5.734418469 Eh Exchange energy change after final integration = 0.000023637 Eh Total energy after final integration = -346.606016597 Eh Final COS-X integration done in = 3.671 sec Total Energy : -346.60601660 Eh -9431.62921 eV Last Energy change ... -3.9441e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 29 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.606016597361 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000126830 0.002731856 0.015087996 2 C : 0.001860903 -0.000302677 -0.026984994 3 C : -0.014682118 0.006124179 0.009331779 4 C : 0.007256671 -0.001086961 0.007140513 5 C : -0.002941511 -0.009398334 -0.001831921 6 C : 0.001113002 -0.002288552 0.001265295 7 C : -0.001237492 -0.000509667 -0.002639868 8 C : -0.000170794 0.000030073 0.000012716 9 H : -0.000054849 0.000125777 -0.000277378 10 C : -0.000169864 -0.000116363 0.000127963 11 H : -0.000100818 -0.000068202 -0.000132012 12 C : 0.000776416 0.001924672 0.000811126 13 H : 0.000021014 0.000120794 0.000141738 14 H : -0.000208378 0.000071041 0.000289549 15 H : 0.005704768 -0.001396671 -0.003406444 16 H : 0.003591952 0.004217857 0.001783570 Difference to translation invariance: : 0.0008857338 0.0001788188 0.0007196274 Norm of the cartesian gradient ... 0.0401789443 RMS gradient ... 0.0057993311 MAX gradient ... 0.0269849936 ------- TIMINGS ------- Total SCF gradient time ... 7.500 sec One electron gradient .... 0.064 sec ( 0.9%) Prescreening matrices .... 0.131 sec ( 1.7%) RI-J Coulomb gradient .... 0.740 sec ( 9.9%) COSX gradient .... 3.734 sec ( 49.8%) XC gradient .... 1.956 sec ( 26.1%) CPCM gradient .... 0.487 sec ( 6.5%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.478 sec ( 6.4%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.606016597 Eh Current gradient norm .... 0.040178944 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 .... 0.866985739 Lowest eigenvalues of augmented Hessian: -0.008523786 0.017461301 0.019436649 0.020635886 0.022090359 Length of the computed step .... 0.574787943 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.008524 iter: 1 x= -0.017398 g= 27.087192 f(x)= 0.240381 iter: 2 x= -0.025744 g= 10.590920 f(x)= 0.088390 iter: 3 x= -0.030318 g= 5.419987 f(x)= 0.024790 iter: 4 x= -0.031209 g= 3.972288 f(x)= 0.003541 iter: 5 x= -0.031236 g= 3.752612 f(x)= 0.000099 iter: 6 x= -0.031236 g= 3.746353 f(x)= 0.000000 iter: 7 x= -0.031236 g= 3.746347 f(x)= 0.000000 iter: 8 x= -0.031236 g= 3.746347 f(x)= 0.000000 The output lambda is .... -0.031236 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0327326835 Transforming coordinates: Iter 0: RMS(Cart)= 0.0326001931 RMS(Int)= 0.9697225225 Iter 1: RMS(Cart)= 0.0021115912 RMS(Int)= 0.0019128141 Iter 2: RMS(Cart)= 0.0002623091 RMS(Int)= 0.0002538688 Iter 3: RMS(Cart)= 0.0000346472 RMS(Int)= 0.0000314525 Iter 4: RMS(Cart)= 0.0000037417 RMS(Int)= 0.0000036218 Iter 5: RMS(Cart)= 0.0000005468 RMS(Int)= 0.0000005002 Iter 6: RMS(Cart)= 0.0000000541 RMS(Int)= 0.0000000519 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0049535266 0.0000050000 NO RMS gradient 0.0021704185 0.0001000000 NO MAX gradient 0.0072855727 0.0003000000 NO RMS step 0.0327326835 0.0020000000 NO MAX step 0.1447884744 0.0040000000 NO ........................................................ Max(Bonds) 0.0088 Max(Angles) 3.30 Max(Dihed) 8.30 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) 1.0894 0.000687 -0.0027 1.0867 2. B(C 2,C 1) 1.4119 -0.003810 -0.0060 1.4060 3. B(C 3,C 1) 1.4219 -0.002840 -0.0069 1.4149 4. B(C 4,C 2) 1.3854 -0.005549 0.0074 1.3928 5. B(C 5,C 4) 1.4135 -0.002644 -0.0008 1.4127 6. B(C 5,C 3) 1.4417 -0.000964 0.0088 1.4505 7. B(C 6,C 3) 1.4034 0.001658 0.0014 1.4047 8. B(C 7,C 6) 1.3817 0.000578 -0.0023 1.3793 9. B(H 8,C 6) 1.0875 0.000033 0.0004 1.0879 10. B(C 9,C 7) 1.4065 0.000800 0.0017 1.4082 11. B(H 10,C 7) 1.0860 0.000171 -0.0002 1.0858 12. B(C 11,C 9) 1.3813 0.000618 -0.0018 1.3795 13. B(C 11,C 5) 1.4029 0.001218 0.0008 1.4037 14. B(H 12,C 9) 1.0855 0.000129 -0.0001 1.0854 15. B(H 13,C 11) 1.0872 0.000029 0.0004 1.0876 16. B(H 14,C 2) 1.0962 0.006061 -0.0025 1.0937 17. B(H 15,C 4) 1.0921 0.005726 -0.0026 1.0895 18. A(H 0,C 1,C 2) 120.04 -0.002008 3.30 123.33 19. A(C 2,C 1,C 3) 104.92 -0.002695 1.21 106.14 20. A(H 0,C 1,C 3) 120.07 -0.002086 3.28 123.35 21. A(C 4,C 2,H 14) 124.14 -0.001328 0.23 124.37 22. A(C 1,C 2,H 14) 123.97 -0.002020 0.44 124.41 23. A(C 1,C 2,C 4) 111.74 0.003309 -0.71 111.03 24. A(C 1,C 3,C 5) 108.80 0.001237 -0.76 108.05 25. A(C 5,C 3,C 6) 118.89 -0.000180 -0.16 118.74 26. A(C 1,C 3,C 6) 132.22 -0.001066 0.89 133.11 27. A(C 2,C 4,C 5) 107.22 -0.000708 0.09 107.31 28. A(C 5,C 4,H 15) 126.01 0.000008 -0.01 125.99 29. A(C 2,C 4,H 15) 126.76 0.000719 -0.08 126.68 30. A(C 3,C 5,C 4) 107.05 -0.001325 0.10 107.15 31. A(C 4,C 5,C 11) 133.22 0.000288 0.31 133.53 32. A(C 3,C 5,C 11) 119.73 0.001043 -0.41 119.32 33. A(C 7,C 6,H 8) 119.67 0.000056 -0.09 119.59 34. A(C 3,C 6,H 8) 120.08 0.000352 -0.18 119.91 35. A(C 3,C 6,C 7) 120.24 -0.000411 0.26 120.50 36. A(C 9,C 7,H 10) 119.54 -0.000031 -0.02 119.53 37. A(C 6,C 7,H 10) 119.82 -0.000189 0.06 119.88 38. A(C 6,C 7,C 9) 120.63 0.000220 -0.05 120.59 39. A(C 11,C 9,H 12) 119.79 -0.000207 0.06 119.85 40. A(C 7,C 9,H 12) 119.52 -0.000029 -0.02 119.50 41. A(C 7,C 9,C 11) 120.69 0.000236 -0.04 120.64 42. A(C 9,C 11,H 13) 119.82 0.000183 -0.10 119.72 43. A(C 5,C 11,H 13) 120.36 0.000723 -0.29 120.07 44. A(C 5,C 11,C 9) 119.81 -0.000908 0.39 120.20 45. D(H 14,C 2,C 1,H 0) 40.36 0.007273 -8.30 32.06 46. D(C 4,C 2,C 1,H 0) -144.11 0.006700 -7.88 -151.99 47. D(H 14,C 2,C 1,C 3) 179.22 -0.001341 0.42 179.64 48. D(C 4,C 2,C 1,C 3) -5.24 -0.001915 0.83 -4.41 49. D(C 6,C 3,C 1,H 0) -39.85 -0.007286 8.14 -31.71 50. D(C 6,C 3,C 1,C 2) -178.70 0.001293 -0.59 -179.29 51. D(C 5,C 3,C 1,C 2) 4.88 0.001450 -0.61 4.27 52. D(C 5,C 3,C 1,H 0) 143.72 -0.007129 8.12 151.85 53. D(H 15,C 4,C 2,H 14) 0.13 -0.000110 0.34 0.47 54. D(H 15,C 4,C 2,C 1) -175.40 0.000500 -0.07 -175.48 55. D(C 5,C 4,C 2,C 1) 3.52 0.001575 -0.83 2.69 56. D(C 5,C 4,C 2,H 14) 179.05 0.000965 -0.41 178.64 57. D(C 11,C 5,C 3,C 1) 176.46 -0.000342 0.04 176.49 58. D(C 4,C 5,C 3,C 6) -179.91 -0.000562 0.12 -179.79 59. D(C 4,C 5,C 3,C 1) -2.93 -0.000741 0.20 -2.73 60. D(C 11,C 5,C 4,H 15) -0.64 0.000165 -0.15 -0.79 61. D(C 11,C 5,C 4,C 2) -179.57 -0.000910 0.60 -178.97 62. D(C 3,C 5,C 4,H 15) 178.63 0.000644 -0.36 178.27 63. D(C 3,C 5,C 4,C 2) -0.30 -0.000431 0.40 0.09 64. D(C 11,C 5,C 3,C 6) -0.52 -0.000164 -0.05 -0.57 65. D(H 8,C 6,C 3,C 5) 179.04 -0.000075 0.13 179.17 66. D(H 8,C 6,C 3,C 1) 2.91 0.000060 0.11 3.02 67. D(C 7,C 6,C 3,C 5) -0.33 0.000153 0.01 -0.32 68. D(C 7,C 6,C 3,C 1) -176.46 0.000287 -0.01 -176.47 69. D(H 10,C 7,C 6,H 8) 0.44 0.000118 -0.06 0.38 70. D(H 10,C 7,C 6,C 3) 179.81 -0.000107 0.06 179.87 71. D(C 9,C 7,C 6,H 8) -178.65 0.000173 -0.08 -178.73 72. D(C 9,C 7,C 6,C 3) 0.72 -0.000052 0.04 0.76 73. D(H 12,C 9,C 7,C 6) 179.52 0.000029 -0.03 179.49 74. D(C 11,C 9,C 7,H 10) -179.35 0.000008 -0.06 -179.41 75. D(C 11,C 9,C 7,C 6) -0.26 -0.000048 -0.04 -0.30 76. D(H 12,C 9,C 7,H 10) 0.42 0.000085 -0.05 0.37 77. D(H 13,C 11,C 9,H 12) 0.28 0.000155 -0.08 0.20 78. D(C 5,C 11,C 9,H 12) 179.62 -0.000029 -0.02 179.60 79. D(C 5,C 11,C 9,C 7) -0.60 0.000049 -0.01 -0.61 80. D(H 13,C 11,C 5,C 4) -0.48 0.000388 -0.11 -0.59 81. D(H 13,C 11,C 5,C 3) -179.68 -0.000126 0.11 -179.56 82. D(H 13,C 11,C 9,C 7) -179.95 0.000233 -0.07 -180.02 83. D(C 9,C 11,C 5,C 4) -179.82 0.000576 -0.17 -180.00 84. D(C 9,C 11,C 5,C 3) 0.98 0.000063 0.05 1.03 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.067045 -0.880864 -0.351037 C 0.021864 0.196894 -0.457781 C 1.201289 0.894189 -0.138618 C -1.043858 1.082553 -0.166873 C 0.924707 2.203566 0.245653 C -0.478621 2.355750 0.237033 C -2.440529 0.964666 -0.261868 C -3.255873 2.038096 0.030532 H -2.885003 0.022751 -0.576102 C -2.702374 3.274792 0.413708 H -4.333931 1.935808 -0.048349 C -1.335572 3.433593 0.509394 H -3.360032 4.110298 0.631803 H -0.923964 4.395547 0.806212 H 2.209182 0.483403 -0.246312 H 1.651711 2.980817 0.478765 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.126696 -1.664591 -0.663363 1 C 6.0000 0 12.011 0.041316 0.372075 -0.865081 2 C 6.0000 0 12.011 2.270107 1.689772 -0.261950 3 C 6.0000 0 12.011 -1.972605 2.045729 -0.315345 4 C 6.0000 0 12.011 1.747443 4.164136 0.464217 5 C 6.0000 0 12.011 -0.904463 4.451722 0.447928 6 C 6.0000 0 12.011 -4.611932 1.822955 -0.494860 7 C 6.0000 0 12.011 -6.152709 3.851443 0.057697 8 H 1.0000 0 1.008 -5.451866 0.042993 -1.088675 9 C 6.0000 0 12.011 -5.106747 6.188461 0.781795 10 H 1.0000 0 1.008 -8.189943 3.658147 -0.091366 11 C 6.0000 0 12.011 -2.523865 6.488550 0.962615 12 H 1.0000 0 1.008 -6.349540 7.767338 1.193935 13 H 1.0000 0 1.008 -1.746039 8.306380 1.523521 14 H 1.0000 0 1.008 4.174749 0.913499 -0.465463 15 H 1.0000 0 1.008 3.121281 5.632927 0.904735 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086673720925 0.00000000 0.00000000 C 2 1 0 1.406815402591 122.54047627 0.00000000 C 2 1 3 1.415903172275 122.58920952 217.42259675 C 3 2 1 1.392346772375 111.23511146 207.88932602 C 5 3 2 1.411582440969 107.28854308 2.63323136 C 4 2 1 1.404853639835 132.99340369 328.45615222 C 7 4 2 1.379323834623 120.53317826 183.50734226 H 7 4 2 1.087890004237 119.89232233 3.00912573 C 8 7 4 1.408049875580 120.58686504 0.76184684 H 8 7 4 1.085768798865 119.88128834 179.87685569 C 10 8 7 1.379319399514 120.63227962 359.70872459 H 10 8 7 1.085426085797 119.51013233 179.48953743 H 12 10 8 1.087602229797 119.72126795 179.96784902 H 3 2 1 1.093705731462 124.33871617 31.91600358 H 5 3 2 1.089492679840 126.68343632 184.49200560 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.053515729477 0.00000000 0.00000000 C 2 1 0 2.658495831879 122.54047627 0.00000000 C 2 1 3 2.675669227750 122.58920952 217.42259675 C 3 2 1 2.631154083237 111.23511146 207.88932602 C 5 3 2 2.667504228883 107.28854308 2.63323136 C 4 2 1 2.654788637531 132.99340369 328.45615222 C 7 4 2 2.606544297428 120.53317826 183.50734226 H 7 4 2 2.055814171837 119.89232233 3.00912573 C 8 7 4 2.660828647747 120.58686504 0.76184684 H 8 7 4 2.051805674611 119.88128834 179.87685569 C 10 8 7 2.606535916286 120.63227962 359.70872459 H 10 8 7 2.051158040771 119.51013233 179.48953743 H 12 10 8 2.055270356959 119.72126795 179.96784902 H 3 2 1 2.066804303564 124.33871617 31.91600358 H 5 3 2 2.058842789810 126.68343632 184.49200560 ************************************************************ * 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 ... 7.872e-06 Time for diagonalization ... 0.017 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.027 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) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18909 ( 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 ... 18909 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 81.69 (64.32%) Average number of basis functions per batch ... 214.46 (66.81%) Average number of large shells per batch ... 63.82 (78.12%) Average number of large basis fcns per batch ... 164.54 (76.72%) Maximum spatial batch extension ... 17.61, 17.44, 17.35 au Average spatial batch extension ... 0.48, 0.47, 0.58 au Time for grid setup = 0.075 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6981 ( 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 ... 6981 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 436 Average number of shells per batch ... 85.06 (66.98%) Average number of basis functions per batch ... 224.81 (70.04%) Average number of large shells per batch ... 66.81 (78.55%) Average number of large basis fcns per batch ... 173.94 (77.37%) Maximum spatial batch extension ... 10.83, 12.68, 25.87 au Average spatial batch extension ... 0.57, 0.63, 0.97 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8775 ( 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 ... 8775 Total number of batches ... 144 Average number of points per batch ... 60 Average number of grid points per atom ... 548 Average number of shells per batch ... 86.42 (68.05%) Average number of basis functions per batch ... 228.95 (71.32%) Average number of large shells per batch ... 68.37 (79.11%) Average number of large basis fcns per batch ... 178.58 (78.00%) Maximum spatial batch extension ... 12.85, 13.85, 18.42 au Average spatial batch extension ... 0.50, 0.54, 0.73 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16576 ( 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 ... 16576 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 1036 Average number of shells per batch ... 82.29 (64.80%) Average number of basis functions per batch ... 216.18 (67.34%) Average number of large shells per batch ... 64.38 (78.23%) Average number of large basis fcns per batch ... 166.15 (76.86%) Maximum spatial batch extension ... 16.38, 16.95, 16.81 au Average spatial batch extension ... 0.50, 0.52, 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) Time for X-Grid setup = 0.314 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 ... 515 GEPOL Volume ... 1017.1361 GEPOL Surface-area ... 561.8608 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 -346.6095847817 0.000000000000 0.00231028 0.00003555 0.0041525 0.006233258 1 -346.6098868201 -0.000302038433 0.01027519 0.00011458 0.0037422 0.005627501 2 -346.6103701856 -0.000483365504 0.01979608 0.00020524 0.0030052 0.004506465 3 -346.6109287166 -0.000558530932 0.03529440 0.00033630 0.0018117 0.002711738 *** 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 -346.61124648 -0.0003177588 0.000048 0.000048 0.000903 0.000007 *** Restarting incremental Fock matrix formation *** 5 -346.61124648 -0.0000000041 0.000016 0.000090 0.000726 0.000006 6 -346.61124645 0.0000000312 0.000028 0.000061 0.000023 0.000001 7 -346.61124650 -0.0000000543 0.000004 0.000013 0.000016 0.000000 8 -346.61124650 0.0000000041 0.000005 0.000008 0.000033 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) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72588 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72588 Total number of batches ... 1144 Average number of points per batch ... 63 Average number of grid points per atom ... 4537 Average number of shells per batch ... 76.00 (59.84%) Average number of basis functions per batch ... 198.69 (61.90%) Average number of large shells per batch ... 58.59 (77.09%) Average number of large basis fcns per batch ... 149.74 (75.36%) Maximum spatial batch extension ... 15.37, 19.10, 37.44 au Average spatial batch extension ... 0.32, 0.34, 0.40 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.001179391 Integrated number of electrons ... 61.999975695 Previous integrated no of electrons ... 62.011116519 Old exchange energy = -5.734557697 Eh New exchange energy = -5.734535484 Eh Exchange energy change after final integration = 0.000022214 Eh Total energy after final integration = -346.610044895 Eh Final COS-X integration done in = 3.622 sec Total Energy : -346.61004489 Eh -9431.73882 eV Last Energy change ... -8.6914e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 28 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.610044894874 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000048137 0.001092051 0.012030194 2 C : 0.001770530 0.001808914 -0.021680873 3 C : -0.011359854 0.002759873 0.006923490 4 C : 0.005419960 -0.005527761 0.004976007 5 C : -0.002010920 -0.006067681 -0.000221571 6 C : 0.003031442 0.001566729 0.001910749 7 C : -0.002408531 0.002098443 -0.001756859 8 C : -0.000098144 -0.001574896 -0.000425054 9 H : -0.000025435 0.000028533 -0.000248624 10 C : 0.000942741 0.000851413 0.000505192 11 H : -0.000040380 0.000034305 -0.000058579 12 C : -0.001426614 0.000890060 0.000087490 13 H : -0.000039507 0.000031483 0.000133946 14 H : -0.000080370 0.000075100 0.000224147 15 H : 0.004658258 -0.000964169 -0.002896980 16 H : 0.002431537 0.003241507 0.001095213 Difference to translation invariance: : 0.0008128512 0.0003439040 0.0005978891 Norm of the cartesian gradient ... 0.0318957973 RMS gradient ... 0.0046037618 MAX gradient ... 0.0216808731 ------- TIMINGS ------- Total SCF gradient time ... 7.391 sec One electron gradient .... 0.065 sec ( 0.9%) Prescreening matrices .... 0.131 sec ( 1.8%) RI-J Coulomb gradient .... 0.737 sec ( 10.0%) COSX gradient .... 3.682 sec ( 49.8%) XC gradient .... 1.942 sec ( 26.3%) CPCM gradient .... 0.467 sec ( 6.3%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.458 sec ( 6.2%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.610044895 Eh Current gradient norm .... 0.031895797 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 .... 0.870640434 Lowest eigenvalues of augmented Hessian: -0.006385092 0.016780529 0.018404218 0.020617805 0.022246704 Length of the computed step .... 0.565009305 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.006385 iter: 1 x= -0.013234 g= 33.471363 f(x)= 0.229236 iter: 2 x= -0.019517 g= 13.259903 f(x)= 0.083315 iter: 3 x= -0.022813 g= 6.917907 f(x)= 0.022798 iter: 4 x= -0.023406 g= 5.170146 f(x)= 0.003067 iter: 5 x= -0.023421 g= 4.920502 f(x)= 0.000075 iter: 6 x= -0.023421 g= 4.914314 f(x)= 0.000000 iter: 7 x= -0.023421 g= 4.914310 f(x)= 0.000000 The output lambda is .... -0.023421 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0327326835 Transforming coordinates: Iter 0: RMS(Cart)= 0.0300308951 RMS(Int)= 0.6858287840 Iter 1: RMS(Cart)= 0.0017880041 RMS(Int)= 0.0016347477 Iter 2: RMS(Cart)= 0.0002190889 RMS(Int)= 0.0002194737 Iter 3: RMS(Cart)= 0.0000254676 RMS(Int)= 0.0000234372 Iter 4: RMS(Cart)= 0.0000028256 RMS(Int)= 0.0000028207 Iter 5: RMS(Cart)= 0.0000003546 RMS(Int)= 0.0000003300 Iter 6: RMS(Cart)= 0.0000000364 RMS(Int)= 0.0000000360 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0040282975 0.0000050000 NO RMS gradient 0.0016460217 0.0001000000 NO MAX gradient 0.0056483905 0.0003000000 NO RMS step 0.0327326835 0.0020000000 NO MAX step 0.1492257938 0.0040000000 NO ........................................................ Max(Bonds) 0.0067 Max(Angles) 2.43 Max(Dihed) 8.55 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) 1.0867 0.000161 -0.0020 1.0847 2. B(C 2,C 1) 1.4068 -0.002999 -0.0014 1.4054 3. B(C 3,C 1) 1.4159 -0.002418 -0.0029 1.4130 4. B(C 4,C 2) 1.3923 -0.002489 0.0064 1.3987 5. B(C 5,C 4) 1.4116 -0.001976 -0.0001 1.4115 6. B(C 5,C 3) 1.4504 0.002180 0.0031 1.4535 7. B(C 6,C 3) 1.4049 0.002364 -0.0013 1.4036 8. B(C 7,C 6) 1.3793 -0.000633 -0.0006 1.3787 9. B(H 8,C 6) 1.0879 0.000100 0.0001 1.0880 10. B(C 9,C 7) 1.4080 0.001099 0.0003 1.4084 11. B(H 10,C 7) 1.0858 0.000093 -0.0002 1.0856 12. B(C 11,C 9) 1.3793 -0.000388 -0.0006 1.3787 13. B(C 11,C 5) 1.4037 0.001469 -0.0008 1.4028 14. B(H 12,C 9) 1.0854 0.000085 -0.0001 1.0853 15. B(H 13,C 11) 1.0876 0.000055 0.0002 1.0878 16. B(H 14,C 2) 1.0937 0.004905 -0.0067 1.0870 17. B(H 15,C 4) 1.0895 0.004103 -0.0053 1.0842 18. A(H 0,C 1,C 2) 122.54 -0.001086 2.43 124.97 19. A(C 2,C 1,C 3) 105.92 -0.001594 1.00 106.93 20. A(H 0,C 1,C 3) 122.59 -0.001091 2.41 125.00 21. A(C 4,C 2,H 14) 124.29 -0.001230 0.30 124.59 22. A(C 1,C 2,H 14) 124.34 -0.001479 0.47 124.81 23. A(C 1,C 2,C 4) 111.24 0.002676 -0.72 110.51 24. A(C 1,C 3,C 5) 108.24 0.000719 -0.56 107.68 25. A(C 5,C 3,C 6) 118.68 -0.001156 0.07 118.75 26. A(C 1,C 3,C 6) 132.99 0.000423 0.50 133.50 27. A(C 2,C 4,C 5) 107.29 -0.000637 0.16 107.45 28. A(C 5,C 4,H 15) 126.00 -0.000139 0.03 126.03 29. A(C 2,C 4,H 15) 126.68 0.000791 -0.21 126.48 30. A(C 3,C 5,C 4) 107.13 -0.001274 0.23 107.35 31. A(C 4,C 5,C 11) 133.51 0.001155 0.03 133.55 32. A(C 3,C 5,C 11) 119.35 0.000124 -0.26 119.09 33. A(C 7,C 6,H 8) 119.57 -0.000329 0.01 119.58 34. A(C 3,C 6,H 8) 119.89 -0.000185 -0.07 119.82 35. A(C 3,C 6,C 7) 120.53 0.000513 0.07 120.60 36. A(C 9,C 7,H 10) 119.53 -0.000132 0.00 119.53 37. A(C 6,C 7,H 10) 119.88 -0.000085 0.04 119.92 38. A(C 6,C 7,C 9) 120.59 0.000216 -0.04 120.55 39. A(C 11,C 9,H 12) 119.86 -0.000107 0.05 119.90 40. A(C 7,C 9,H 12) 119.51 -0.000149 0.01 119.52 41. A(C 7,C 9,C 11) 120.63 0.000256 -0.06 120.58 42. A(C 9,C 11,H 13) 119.72 -0.000162 -0.03 119.70 43. A(C 5,C 11,H 13) 120.07 0.000116 -0.20 119.87 44. A(C 5,C 11,C 9) 120.21 0.000045 0.23 120.43 45. D(H 14,C 2,C 1,H 0) 31.92 0.005600 -8.55 23.37 46. D(C 4,C 2,C 1,H 0) -152.11 0.005065 -8.13 -160.24 47. D(H 14,C 2,C 1,C 3) 179.75 -0.000846 0.25 179.99 48. D(C 4,C 2,C 1,C 3) -4.28 -0.001382 0.67 -3.61 49. D(C 6,C 3,C 1,H 0) -31.54 -0.005648 8.46 -23.08 50. D(C 6,C 3,C 1,C 2) -179.35 0.000800 -0.36 -179.71 51. D(C 5,C 3,C 1,C 2) 4.19 0.001132 -0.67 3.52 52. D(C 5,C 3,C 1,H 0) 152.00 -0.005316 8.15 160.15 53. D(H 15,C 4,C 2,H 14) 0.47 -0.000045 0.12 0.58 54. D(H 15,C 4,C 2,C 1) -175.51 0.000502 -0.32 -175.83 55. D(C 5,C 4,C 2,C 1) 2.63 0.001007 -0.41 2.22 56. D(C 5,C 4,C 2,H 14) 178.61 0.000460 0.02 178.63 57. D(C 11,C 5,C 3,C 1) 176.49 -0.000375 0.34 176.82 58. D(C 4,C 5,C 3,C 6) -179.75 -0.000426 0.17 -179.58 59. D(C 4,C 5,C 3,C 1) -2.71 -0.000650 0.49 -2.22 60. D(C 11,C 5,C 4,H 15) -0.79 0.000034 0.02 -0.77 61. D(C 11,C 5,C 4,C 2) -178.95 -0.000489 0.11 -178.84 62. D(C 3,C 5,C 4,H 15) 178.24 0.000347 -0.17 178.08 63. D(C 3,C 5,C 4,C 2) 0.09 -0.000176 -0.07 0.01 64. D(C 11,C 5,C 3,C 6) -0.55 -0.000151 0.02 -0.53 65. D(H 8,C 6,C 3,C 5) 179.17 -0.000092 0.17 179.34 66. D(H 8,C 6,C 3,C 1) 3.01 0.000209 -0.17 2.84 67. D(C 7,C 6,C 3,C 5) -0.33 0.000046 0.12 -0.21 68. D(C 7,C 6,C 3,C 1) -176.49 0.000348 -0.21 -176.71 69. D(H 10,C 7,C 6,H 8) 0.37 0.000107 -0.09 0.29 70. D(H 10,C 7,C 6,C 3) 179.88 -0.000031 -0.05 179.83 71. D(C 9,C 7,C 6,H 8) -178.74 0.000198 -0.18 -178.92 72. D(C 9,C 7,C 6,C 3) 0.76 0.000061 -0.13 0.63 73. D(H 12,C 9,C 7,C 6) 179.49 -0.000026 0.04 179.53 74. D(C 11,C 9,C 7,H 10) -179.41 0.000033 -0.09 -179.50 75. D(C 11,C 9,C 7,C 6) -0.29 -0.000058 0.00 -0.29 76. D(H 12,C 9,C 7,H 10) 0.37 0.000065 -0.05 0.32 77. D(H 13,C 11,C 9,H 12) 0.19 0.000111 -0.08 0.11 78. D(C 5,C 11,C 9,H 12) 179.61 -0.000085 0.10 179.71 79. D(C 5,C 11,C 9,C 7) -0.61 -0.000053 0.14 -0.47 80. D(H 13,C 11,C 5,C 4) -0.62 0.000292 -0.17 -0.79 81. D(H 13,C 11,C 5,C 3) -179.56 -0.000043 0.03 -179.53 82. D(H 13,C 11,C 9,C 7) 179.97 0.000143 -0.04 179.93 83. D(C 9,C 11,C 5,C 4) 179.97 0.000490 -0.35 179.61 84. D(C 9,C 11,C 5,C 3) 1.02 0.000156 -0.15 0.87 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.064501 -0.885550 -0.442465 C 0.023131 0.195488 -0.425095 C 1.207963 0.890619 -0.124998 C -1.046395 1.078783 -0.151709 C 0.924937 2.207380 0.251195 C -0.477675 2.356517 0.243355 C -2.442001 0.962653 -0.247161 C -3.257037 2.038812 0.033068 H -2.886487 0.017520 -0.551900 C -2.702816 3.278106 0.407603 H -4.334865 1.937035 -0.047017 C -1.336576 3.434154 0.505834 H -3.359629 4.116287 0.617069 H -0.923677 4.398144 0.795018 H 2.209676 0.482015 -0.230973 H 1.647901 2.983897 0.474335 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.121889 -1.673448 -0.836138 1 C 6.0000 0 12.011 0.043711 0.369418 -0.803314 2 C 6.0000 0 12.011 2.282719 1.683025 -0.236211 3 C 6.0000 0 12.011 -1.977400 2.038605 -0.286688 4 C 6.0000 0 12.011 1.747878 4.171344 0.474691 5 C 6.0000 0 12.011 -0.902674 4.453172 0.459875 6 C 6.0000 0 12.011 -4.614713 1.819151 -0.467066 7 C 6.0000 0 12.011 -6.154909 3.852797 0.062490 8 H 1.0000 0 1.008 -5.454670 0.033109 -1.042939 9 C 6.0000 0 12.011 -5.107582 6.194722 0.770257 10 H 1.0000 0 1.008 -8.191707 3.660466 -0.088850 11 C 6.0000 0 12.011 -2.525763 6.489610 0.955889 12 H 1.0000 0 1.008 -6.348778 7.778654 1.166091 13 H 1.0000 0 1.008 -1.745496 8.311288 1.502366 14 H 1.0000 0 1.008 4.175682 0.910877 -0.436477 15 H 1.0000 0 1.008 3.114082 5.638748 0.896363 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084723100852 0.00000000 0.00000000 C 2 1 0 1.406091140467 124.34565204 0.00000000 C 2 1 3 1.413802313294 124.37627301 207.24132169 C 3 2 1 1.398387024191 110.63320409 199.67485041 C 5 3 2 1.410540036940 107.41677532 2.18792061 C 4 2 1 1.403678507926 133.41677623 337.01916947 C 7 4 2 1.378742750889 120.62039432 183.26350990 H 7 4 2 1.087984226646 119.80887835 2.81977175 C 8 7 4 1.408291606026 120.54962703 0.62466211 H 8 7 4 1.085579907876 119.91738394 179.83553064 C 10 8 7 1.378627015872 120.56817233 359.71884628 H 10 8 7 1.085277087688 119.52460518 179.53193745 H 12 10 8 1.087837763439 119.69581340 179.91651020 H 3 2 1 1.087022004300 124.74147640 23.27597538 H 5 3 2 1.084180075714 126.50004147 184.17171293 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049829591749 0.00000000 0.00000000 C 2 1 0 2.657127174816 124.34565204 0.00000000 C 2 1 3 2.671699179629 124.37627301 207.24132169 C 3 2 1 2.642568504949 110.63320409 199.67485041 C 5 3 2 2.665534370748 107.41677532 2.18792061 C 4 2 1 2.652567960051 133.41677623 337.01916947 C 7 4 2 2.605446208309 120.62039432 183.26350990 H 7 4 2 2.055992226386 119.80887835 2.81977175 C 8 7 4 2.661285452089 120.54962703 0.62466211 H 8 7 4 2.051448722374 119.91738394 179.83553064 C 10 8 7 2.605227500824 120.56817233 359.71884628 H 10 8 7 2.050876475151 119.52460518 179.53193745 H 12 10 8 2.055715451036 119.69581340 179.91651020 H 3 2 1 2.054173889673 124.74147640 23.27597538 H 5 3 2 2.048803422953 126.50004147 184.17171293 ************************************************************ * 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 ... 7.841e-06 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.024 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18902 ( 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 ... 18902 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1181 Average number of shells per batch ... 83.46 (65.72%) Average number of basis functions per batch ... 219.92 (68.51%) Average number of large shells per batch ... 66.03 (79.11%) Average number of large basis fcns per batch ... 171.36 (77.92%) Maximum spatial batch extension ... 15.12, 17.02, 20.79 au Average spatial batch extension ... 0.46, 0.46, 0.58 au Time for grid setup = 0.074 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6975 ( 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 ... 6975 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 436 Average number of shells per batch ... 86.81 (68.36%) Average number of basis functions per batch ... 230.31 (71.75%) Average number of large shells per batch ... 69.56 (80.13%) Average number of large basis fcns per batch ... 181.31 (78.72%) Maximum spatial batch extension ... 10.83, 12.72, 17.91 au Average spatial batch extension ... 0.61, 0.63, 0.94 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8768 ( 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 ... 8768 Total number of batches ... 144 Average number of points per batch ... 60 Average number of grid points per atom ... 548 Average number of shells per batch ... 87.16 (68.63%) Average number of basis functions per batch ... 231.26 (72.04%) Average number of large shells per batch ... 69.05 (79.23%) Average number of large basis fcns per batch ... 180.21 (77.92%) Maximum spatial batch extension ... 11.74, 13.85, 19.53 au Average spatial batch extension ... 0.57, 0.61, 0.80 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16572 ( 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 ... 16572 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 1036 Average number of shells per batch ... 84.03 (66.16%) Average number of basis functions per batch ... 221.23 (68.92%) Average number of large shells per batch ... 66.17 (78.75%) Average number of large basis fcns per batch ... 170.86 (77.23%) Maximum spatial batch extension ... 14.77, 16.23, 19.91 au Average spatial batch extension ... 0.51, 0.51, 0.62 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.275 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for 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 ... 515 GEPOL Volume ... 1016.7198 GEPOL Surface-area ... 561.6245 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 -346.6127053710 0.000000000000 0.00179080 0.00003149 0.0036210 0.005605331 1 -346.6129508050 -0.000245433969 0.01026109 0.00010321 0.0032654 0.005060840 2 -346.6133446699 -0.000393864888 0.01944841 0.00018461 0.0026245 0.004053384 3 -346.6137999675 -0.000455297660 0.03271015 0.00029610 0.0015833 0.002437648 *** 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 -346.61405799 -0.0002580225 0.000054 0.000054 0.000641 0.000005 *** Restarting incremental Fock matrix formation *** 5 -346.61405800 -0.0000000101 0.000014 0.000079 0.000524 0.000004 6 -346.61405799 0.0000000109 0.000028 0.000059 0.000054 0.000001 7 -346.61405801 -0.0000000238 0.000003 0.000013 0.000036 0.000000 8 -346.61405800 0.0000000085 0.000004 0.000010 0.000043 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) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72590 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72590 Total number of batches ... 1142 Average number of points per batch ... 63 Average number of grid points per atom ... 4537 Average number of shells per batch ... 76.25 (60.04%) Average number of basis functions per batch ... 199.08 (62.02%) Average number of large shells per batch ... 58.74 (77.04%) Average number of large basis fcns per batch ... 150.15 (75.42%) Maximum spatial batch extension ... 17.03, 20.76, 37.23 au Average spatial batch extension ... 0.31, 0.33, 0.40 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.001077137 Integrated number of electrons ... 61.999975084 Previous integrated no of electrons ... 62.010420006 Old exchange energy = -5.735049736 Eh New exchange energy = -5.735028826 Eh Exchange energy change after final integration = 0.000020910 Eh Total energy after final integration = -346.612959967 Eh Final COS-X integration done in = 3.721 sec Total Energy : -346.61295997 Eh -9431.81815 eV Last Energy change ... -9.7384e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 29 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.612959966808 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000002531 0.000119449 0.008703897 2 C : 0.000624766 0.001569093 -0.016815640 3 C : -0.002889273 -0.000653475 0.005255418 4 C : 0.001451313 -0.005479190 0.003800710 5 C : -0.000369780 -0.001233244 0.000778852 6 C : 0.002695815 0.002965378 0.002071293 7 C : -0.001404166 0.002940736 -0.001050808 8 C : -0.000048924 -0.001605086 -0.000440835 9 H : 0.000081084 -0.000037151 -0.000184526 10 C : 0.001080086 0.001021399 0.000535406 11 H : 0.000054633 0.000114213 -0.000028359 12 C : -0.001828547 -0.000538217 -0.000345790 13 H : -0.000038691 -0.000056114 0.000087681 14 H : 0.000085109 0.000043680 0.000155369 15 H : 0.001102534 0.000433733 -0.001875754 16 H : 0.000186216 0.000766265 0.000006514 Difference to translation invariance: : 0.0007847088 0.0003714684 0.0006534298 Norm of the cartesian gradient ... 0.0222118854 RMS gradient ... 0.0032060095 MAX gradient ... 0.0168156401 ------- TIMINGS ------- Total SCF gradient time ... 7.538 sec One electron gradient .... 0.065 sec ( 0.9%) Prescreening matrices .... 0.131 sec ( 1.7%) RI-J Coulomb gradient .... 0.759 sec ( 10.1%) COSX gradient .... 3.779 sec ( 50.1%) XC gradient .... 1.928 sec ( 25.6%) CPCM gradient .... 0.477 sec ( 6.3%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.468 sec ( 6.2%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.612959967 Eh Current gradient norm .... 0.022211885 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 .... 0.892928511 Lowest eigenvalues of augmented Hessian: -0.003945371 0.014674372 0.018445368 0.020509661 0.021484595 Length of the computed step .... 0.504182002 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003945 iter: 1 x= -0.008858 g= 33.420767 f(x)= 0.164199 iter: 2 x= -0.012704 g= 14.399618 f(x)= 0.055378 iter: 3 x= -0.014185 g= 8.520705 f(x)= 0.012619 iter: 4 x= -0.014337 g= 7.119317 f(x)= 0.001079 iter: 5 x= -0.014338 g= 6.993754 f(x)= 0.000010 iter: 6 x= -0.014338 g= 6.992636 f(x)= 0.000000 iter: 7 x= -0.014338 g= 6.992636 f(x)= 0.000000 The output lambda is .... -0.014338 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0327326835 Transforming coordinates: Iter 0: RMS(Cart)= 0.0256039790 RMS(Int)= 0.9690431510 Iter 1: RMS(Cart)= 0.0014593619 RMS(Int)= 0.0013360247 Iter 2: RMS(Cart)= 0.0001663917 RMS(Int)= 0.0001709704 Iter 3: RMS(Cart)= 0.0000165806 RMS(Int)= 0.0000154886 Iter 4: RMS(Cart)= 0.0000018181 RMS(Int)= 0.0000018472 Iter 5: RMS(Cart)= 0.0000001895 RMS(Int)= 0.0000001785 Iter 6: RMS(Cart)= 0.0000000197 RMS(Int)= 0.0000000199 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0029150719 0.0000050000 NO RMS gradient 0.0010077617 0.0001000000 NO MAX gradient 0.0040377179 0.0003000000 NO RMS step 0.0327326835 0.0020000000 NO MAX step 0.1569581603 0.0040000000 NO ........................................................ Max(Bonds) 0.0046 Max(Angles) 2.07 Max(Dihed) 8.99 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) 1.0847 -0.000204 -0.0012 1.0835 2. B(C 2,C 1) 1.4061 -0.000226 -0.0046 1.4015 3. B(C 3,C 1) 1.4138 -0.000509 -0.0045 1.4093 4. B(C 4,C 2) 1.3984 0.000059 0.0039 1.4023 5. B(C 5,C 4) 1.4105 -0.000988 -0.0011 1.4094 6. B(C 5,C 3) 1.4533 0.002746 0.0007 1.4540 7. B(C 6,C 3) 1.4037 0.001251 -0.0010 1.4027 8. B(C 7,C 6) 1.3787 -0.000922 0.0003 1.3790 9. B(H 8,C 6) 1.0880 0.000097 -0.0000 1.0880 10. B(C 9,C 7) 1.4083 0.000600 0.0004 1.4087 11. B(H 10,C 7) 1.0856 -0.000012 -0.0000 1.0856 12. B(C 11,C 9) 1.3786 -0.000803 0.0002 1.3788 13. B(C 11,C 5) 1.4028 0.000584 -0.0004 1.4024 14. B(H 12,C 9) 1.0853 0.000003 -0.0000 1.0852 15. B(H 13,C 11) 1.0878 0.000067 0.0001 1.0880 16. B(H 14,C 2) 1.0870 0.001003 -0.0029 1.0841 17. B(H 15,C 4) 1.0842 0.000611 -0.0017 1.0825 18. A(H 0,C 1,C 2) 124.35 -0.000558 2.07 126.42 19. A(C 2,C 1,C 3) 106.70 -0.000754 0.82 107.52 20. A(H 0,C 1,C 3) 124.38 -0.000534 2.03 126.41 21. A(C 4,C 2,H 14) 124.52 -0.000669 0.25 124.77 22. A(C 1,C 2,H 14) 124.74 -0.000457 0.32 125.06 23. A(C 1,C 2,C 4) 110.63 0.001089 -0.54 110.09 24. A(C 1,C 3,C 5) 107.81 0.000243 -0.44 107.37 25. A(C 5,C 3,C 6) 118.70 -0.001220 0.16 118.86 26. A(C 1,C 3,C 6) 133.42 0.000961 0.30 133.71 27. A(C 2,C 4,C 5) 107.42 -0.000090 0.05 107.47 28. A(C 5,C 4,H 15) 126.05 -0.000308 0.12 126.17 29. A(C 2,C 4,H 15) 126.50 0.000407 -0.17 126.33 30. A(C 3,C 5,C 4) 107.32 -0.000564 0.15 107.47 31. A(C 4,C 5,C 11) 133.55 0.000977 -0.02 133.53 32. A(C 3,C 5,C 11) 119.12 -0.000411 -0.14 118.98 33. A(C 7,C 6,H 8) 119.57 -0.000395 0.05 119.62 34. A(C 3,C 6,H 8) 119.81 -0.000511 0.02 119.83 35. A(C 3,C 6,C 7) 120.62 0.000905 -0.07 120.55 36. A(C 9,C 7,H 10) 119.53 -0.000106 0.01 119.53 37. A(C 6,C 7,H 10) 119.92 0.000071 -0.00 119.92 38. A(C 6,C 7,C 9) 120.55 0.000034 -0.00 120.55 39. A(C 11,C 9,H 12) 119.91 0.000081 0.00 119.91 40. A(C 7,C 9,H 12) 119.52 -0.000101 0.01 119.54 41. A(C 7,C 9,C 11) 120.57 0.000020 -0.02 120.55 42. A(C 9,C 11,H 13) 119.70 -0.000304 0.02 119.72 43. A(C 5,C 11,H 13) 119.87 -0.000367 -0.09 119.78 44. A(C 5,C 11,C 9) 120.43 0.000670 0.07 120.50 45. D(H 14,C 2,C 1,H 0) 23.28 0.004038 -8.99 14.28 46. D(C 4,C 2,C 1,H 0) -160.33 0.003387 -7.43 -167.75 47. D(H 14,C 2,C 1,C 3) -179.95 -0.000519 0.28 -179.67 48. D(C 4,C 2,C 1,C 3) -3.56 -0.001170 1.84 -1.71 49. D(C 6,C 3,C 1,H 0) -22.98 -0.004029 8.65 -14.33 50. D(C 6,C 3,C 1,C 2) -179.74 0.000537 -0.65 -180.39 51. D(C 5,C 3,C 1,C 2) 3.47 0.000953 -1.54 1.93 52. D(C 5,C 3,C 1,H 0) 160.23 -0.003613 7.75 167.99 53. D(H 15,C 4,C 2,H 14) 0.58 -0.000028 0.22 0.80 54. D(H 15,C 4,C 2,C 1) -175.83 0.000612 -1.35 -177.18 55. D(C 5,C 4,C 2,C 1) 2.19 0.000885 -1.47 0.72 56. D(C 5,C 4,C 2,H 14) 178.60 0.000245 0.10 178.70 57. D(C 11,C 5,C 3,C 1) 176.83 -0.000366 0.79 177.62 58. D(C 4,C 5,C 3,C 6) -179.55 -0.000205 -0.05 -179.59 59. D(C 4,C 5,C 3,C 1) -2.21 -0.000476 0.75 -1.45 60. D(C 11,C 5,C 4,H 15) -0.77 -0.000053 0.28 -0.48 61. D(C 11,C 5,C 4,C 2) -178.79 -0.000343 0.41 -178.39 62. D(C 3,C 5,C 4,H 15) 178.07 0.000056 0.31 178.38 63. D(C 3,C 5,C 4,C 2) 0.04 -0.000233 0.44 0.48 64. D(C 11,C 5,C 3,C 6) -0.51 -0.000095 -0.01 -0.52 65. D(H 8,C 6,C 3,C 5) 179.33 -0.000118 0.36 179.69 66. D(H 8,C 6,C 3,C 1) 2.82 0.000288 -0.61 2.21 67. D(C 7,C 6,C 3,C 5) -0.22 -0.000016 0.26 0.04 68. D(C 7,C 6,C 3,C 1) -176.74 0.000391 -0.70 -177.44 69. D(H 10,C 7,C 6,H 8) 0.28 0.000086 -0.14 0.13 70. D(H 10,C 7,C 6,C 3) 179.84 -0.000017 -0.05 179.79 71. D(C 9,C 7,C 6,H 8) -178.93 0.000188 -0.35 -179.28 72. D(C 9,C 7,C 6,C 3) 0.62 0.000086 -0.26 0.37 73. D(H 12,C 9,C 7,C 6) 179.53 -0.000055 0.14 179.67 74. D(C 11,C 9,C 7,H 10) -179.50 0.000064 -0.21 -179.71 75. D(C 11,C 9,C 7,C 6) -0.28 -0.000037 -0.01 -0.29 76. D(H 12,C 9,C 7,H 10) 0.32 0.000046 -0.07 0.25 77. D(H 13,C 11,C 9,H 12) 0.10 0.000058 -0.05 0.06 78. D(C 5,C 11,C 9,H 12) 179.72 -0.000067 0.12 179.83 79. D(C 5,C 11,C 9,C 7) -0.47 -0.000085 0.26 -0.21 80. D(H 13,C 11,C 5,C 4) -0.81 0.000143 -0.05 -0.85 81. D(H 13,C 11,C 5,C 3) -179.53 0.000023 -0.09 -179.62 82. D(H 13,C 11,C 9,C 7) 179.92 0.000040 0.10 180.01 83. D(C 9,C 11,C 5,C 4) 179.58 0.000268 -0.21 179.37 84. D(C 9,C 11,C 5,C 3) 0.86 0.000148 -0.25 0.61 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.063146 -0.880118 -0.518035 C 0.022471 0.192246 -0.388799 C 1.209306 0.889859 -0.121258 C -1.047288 1.076848 -0.139751 C 0.923380 2.209162 0.256821 C -0.476986 2.356860 0.247191 C -2.441900 0.959286 -0.234799 C -3.256873 2.038875 0.033474 H -2.886078 0.010356 -0.527941 C -2.702504 3.280762 0.400236 H -4.334626 1.936738 -0.046766 C -1.336305 3.435290 0.502525 H -3.358902 4.120980 0.602523 H -0.922495 4.400473 0.786919 H 2.207754 0.480532 -0.225307 H 1.646140 2.983713 0.479125 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.119328 -1.663182 -0.978944 1 C 6.0000 0 12.011 0.042464 0.363293 -0.734724 2 C 6.0000 0 12.011 2.285257 1.681589 -0.229144 3 C 6.0000 0 12.011 -1.979088 2.034947 -0.264091 4 C 6.0000 0 12.011 1.744935 4.174711 0.485322 5 C 6.0000 0 12.011 -0.901372 4.453820 0.467124 6 C 6.0000 0 12.011 -4.614521 1.812788 -0.443705 7 C 6.0000 0 12.011 -6.154598 3.852915 0.063257 8 H 1.0000 0 1.008 -5.453897 0.019570 -0.997664 9 C 6.0000 0 12.011 -5.106993 6.199741 0.756337 10 H 1.0000 0 1.008 -8.191255 3.659904 -0.088374 11 C 6.0000 0 12.011 -2.525250 6.491758 0.949635 12 H 1.0000 0 1.008 -6.347404 7.787523 1.138603 13 H 1.0000 0 1.008 -1.743262 8.315689 1.487062 14 H 1.0000 0 1.008 4.172050 0.908073 -0.425768 15 H 1.0000 0 1.008 3.110754 5.638400 0.905414 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.083511416647 0.00000000 0.00000000 C 2 1 0 1.402433230132 125.58686784 0.00000000 C 2 1 3 1.410294097817 125.58557628 196.27278693 C 3 2 1 1.401876727314 110.30242578 192.17746687 C 5 3 2 1.408165765274 107.43925267 0.70225917 C 4 2 1 1.402781256936 133.59735493 345.76211626 C 7 4 2 1.379008409237 120.58073832 182.53992209 H 7 4 2 1.087977590987 119.81719119 2.19954853 C 8 7 4 1.408588332357 120.54976689 0.36575558 H 8 7 4 1.085551282329 119.91407801 179.78894455 C 10 8 7 1.378710828689 120.53915477 359.71745169 H 10 8 7 1.085239185889 119.54372126 179.67036683 H 12 10 8 1.087978413884 119.71735082 180.00551440 H 3 2 1 1.084099999093 124.97933494 14.19865310 H 5 3 2 1.082465029169 126.34171144 182.81163889 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.047539840439 0.00000000 0.00000000 C 2 1 0 2.650214726060 125.58686784 0.00000000 C 2 1 3 2.665069613160 125.58557628 196.27278693 C 3 2 1 2.649163088142 110.30242578 192.17746687 C 5 3 2 2.661047647532 107.43925267 0.70225917 C 4 2 1 2.650872401406 133.59735493 345.76211626 C 7 4 2 2.605948229832 120.58073832 182.53992209 H 7 4 2 2.055979686809 119.81719119 2.19954853 C 8 7 4 2.661846183592 120.54976689 0.36575558 H 8 7 4 2.051394627929 119.91407801 179.78894455 C 10 8 7 2.605385884094 120.53915477 359.71745169 H 10 8 7 2.050804851130 119.54372126 179.67036683 H 12 10 8 2.055981241858 119.71735082 180.00551440 H 3 2 1 2.048652100071 124.97933494 14.19865310 H 5 3 2 2.045562454677 126.34171144 182.81163889 ************************************************************ * 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 ... 7.798e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.026 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18917 ( 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 ... 18917 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 83.15 (65.48%) Average number of basis functions per batch ... 218.95 (68.21%) Average number of large shells per batch ... 65.44 (78.69%) Average number of large basis fcns per batch ... 169.90 (77.60%) Maximum spatial batch extension ... 15.34, 19.23, 20.43 au Average spatial batch extension ... 0.51, 0.53, 0.62 au Time for grid setup = 0.095 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6983 ( 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 ... 6983 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 436 Average number of shells per batch ... 86.69 (68.26%) Average number of basis functions per batch ... 229.81 (71.59%) Average number of large shells per batch ... 69.19 (79.81%) Average number of large basis fcns per batch ... 180.81 (78.68%) Maximum spatial batch extension ... 10.66, 14.03, 16.76 au Average spatial batch extension ... 0.61, 0.73, 1.10 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8773 ( 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 ... 8773 Total number of batches ... 146 Average number of points per batch ... 60 Average number of grid points per atom ... 548 Average number of shells per batch ... 86.30 (67.95%) Average number of basis functions per batch ... 229.10 (71.37%) Average number of large shells per batch ... 68.95 (79.90%) Average number of large basis fcns per batch ... 179.65 (78.42%) Maximum spatial batch extension ... 11.74, 15.18, 18.42 au Average spatial batch extension ... 0.54, 0.69, 1.04 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16581 ( 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 ... 16581 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 1036 Average number of shells per batch ... 83.63 (65.85%) Average number of basis functions per batch ... 220.37 (68.65%) Average number of large shells per batch ... 65.83 (78.72%) Average number of large basis fcns per batch ... 170.97 (77.58%) Maximum spatial batch extension ... 14.07, 15.85, 20.01 au Average spatial batch extension ... 0.49, 0.50, 0.67 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.366 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 ... 518 GEPOL Volume ... 1016.5187 GEPOL Surface-area ... 561.4311 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 -346.6143544547 0.000000000000 0.00557242 0.00007112 0.0030489 0.005379855 1 -346.6145801174 -0.000225662705 0.00406247 0.00005564 0.0027429 0.004853243 2 -346.6149401096 -0.000359992196 0.00489433 0.00008742 0.0022070 0.003899271 3 -346.6153566138 -0.000416504253 0.00704042 0.00013228 0.0013303 0.002343071 *** 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 -346.61559279 -0.0002361791 0.000041 0.000041 0.000638 0.000005 *** Restarting incremental Fock matrix formation *** 5 -346.61559283 -0.0000000370 0.000012 0.000054 0.000876 0.000007 6 -346.61559283 0.0000000040 0.000022 0.000041 0.000048 0.000000 7 -346.61559285 -0.0000000197 0.000003 0.000014 0.000037 0.000000 **** Energy 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) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72601 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72601 Total number of batches ... 1142 Average number of points per batch ... 63 Average number of grid points per atom ... 4538 Average number of shells per batch ... 76.37 (60.13%) Average number of basis functions per batch ... 199.44 (62.13%) Average number of large shells per batch ... 58.88 (77.09%) Average number of large basis fcns per batch ... 150.65 (75.54%) Maximum spatial batch extension ... 13.42, 20.72, 22.33 au Average spatial batch extension ... 0.31, 0.33, 0.38 au Final grid set up in 0.4 sec Final integration ... done ( 0.6 sec) Change in XC energy ... 0.000801899 Integrated number of electrons ... 61.999980698 Previous integrated no of electrons ... 62.007456425 Old exchange energy = -5.735783258 Eh New exchange energy = -5.735764259 Eh Exchange energy change after final integration = 0.000019000 Eh Total energy after final integration = -346.614771941 Eh Final COS-X integration done in = 3.708 sec Total Energy : -346.61477194 Eh -9431.86745 eV Last Energy change ... 5.9765e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 27 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.614771941090 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000003622 -0.000314599 0.005493903 2 C : 0.000380586 0.002321166 -0.009471090 3 C : -0.000355122 -0.001980884 0.001572525 4 C : 0.000606490 -0.004725101 0.001834849 5 C : -0.001256098 0.000401782 0.002003731 6 C : 0.003122780 0.002587533 0.001439630 7 C : -0.000408710 0.002538411 -0.000721691 8 C : -0.000080367 -0.001190843 -0.000338275 9 H : 0.000129743 -0.000090653 -0.000076905 10 C : 0.000766844 0.001031015 0.000431546 11 H : 0.000074042 0.000101427 0.000019328 12 C : -0.001414724 -0.001145938 -0.000500035 13 H : -0.000022033 -0.000071401 0.000096217 14 H : 0.000212229 0.000043073 0.000123322 15 H : -0.000496294 0.000903986 -0.001100908 16 H : -0.000452148 -0.000167960 -0.000212739 Difference to translation invariance: : 0.0008108402 0.0002410118 0.0005934104 Norm of the cartesian gradient ... 0.0141111175 RMS gradient ... 0.0020367644 MAX gradient ... 0.0094710896 ------- TIMINGS ------- Total SCF gradient time ... 7.639 sec One electron gradient .... 0.066 sec ( 0.9%) Prescreening matrices .... 0.155 sec ( 2.0%) RI-J Coulomb gradient .... 0.743 sec ( 9.7%) COSX gradient .... 3.768 sec ( 49.3%) XC gradient .... 1.923 sec ( 25.2%) CPCM gradient .... 0.540 sec ( 7.1%) A-Matrix (El+Nuc) .... 0.011 sec ( 0.1%) Potential .... 0.529 sec ( 6.9%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 84 Current Energy .... -346.614771941 Eh Current gradient norm .... 0.014111117 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 .... 0.928672325 Lowest eigenvalues of augmented Hessian: -0.001902806 0.011528784 0.018100917 0.020682311 0.022670408 Length of the computed step .... 0.399388684 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001903 iter: 1 x= -0.004441 g= 27.390903 f(x)= 0.069511 iter: 2 x= -0.005600 g= 15.147110 f(x)= 0.017570 iter: 3 x= -0.005763 g= 11.962266 f(x)= 0.001944 iter: 4 x= -0.005766 g= 11.589806 f(x)= 0.000030 iter: 5 x= -0.005766 g= 11.583907 f(x)= 0.000000 iter: 6 x= -0.005766 g= 11.583906 f(x)= 0.000000 The output lambda is .... -0.005766 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0327326835 Transforming coordinates: Iter 0: RMS(Cart)= 0.0275495794 RMS(Int)= 0.9689082404 Iter 1: RMS(Cart)= 0.0013100764 RMS(Int)= 0.0011956779 Iter 2: RMS(Cart)= 0.0001540634 RMS(Int)= 0.0001580293 Iter 3: RMS(Cart)= 0.0000138654 RMS(Int)= 0.0000127590 Iter 4: RMS(Cart)= 0.0000016266 RMS(Int)= 0.0000016723 Iter 5: RMS(Cart)= 0.0000001465 RMS(Int)= 0.0000001348 Iter 6: RMS(Cart)= 0.0000000172 RMS(Int)= 0.0000000177 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0018119743 0.0000050000 NO RMS gradient 0.0006875457 0.0001000000 NO MAX gradient 0.0024541215 0.0003000000 NO RMS step 0.0327326835 0.0020000000 NO MAX step 0.1532492064 0.0040000000 NO ........................................................ Max(Bonds) 0.0021 Max(Angles) 0.94 Max(Dihed) 8.78 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0835 -0.000305 -0.0004 1.0831 2. B(C 2,C 1) 1.4024 -0.000670 -0.0004 1.4020 3. B(C 3,C 1) 1.4103 -0.000912 -0.0002 1.4101 4. B(C 4,C 2) 1.4019 0.000859 0.0021 1.4039 5. B(C 5,C 4) 1.4082 -0.001868 0.0015 1.4096 6. B(C 5,C 3) 1.4538 0.002087 -0.0020 1.4518 7. B(C 6,C 3) 1.4028 0.000382 -0.0010 1.4018 8. B(C 7,C 6) 1.3790 -0.000606 0.0007 1.3797 9. B(H 8,C 6) 1.0880 0.000087 -0.0002 1.0878 10. B(C 9,C 7) 1.4086 0.000361 -0.0002 1.4084 11. B(H 10,C 7) 1.0856 -0.000031 0.0000 1.0856 12. B(C 11,C 9) 1.3787 -0.000692 0.0007 1.3794 13. B(C 11,C 5) 1.4024 -0.000019 -0.0003 1.4021 14. B(H 12,C 9) 1.0852 -0.000011 -0.0000 1.0852 15. B(H 13,C 11) 1.0880 0.000112 -0.0002 1.0878 16. B(H 14,C 2) 1.0841 -0.000730 -0.0016 1.0825 17. B(H 15,C 4) 1.0825 -0.000520 -0.0013 1.0812 18. A(H 0,C 1,C 2) 125.59 -0.000219 0.94 126.53 19. A(C 2,C 1,C 3) 107.23 -0.000188 0.40 107.63 20. A(H 0,C 1,C 3) 125.59 -0.000173 0.90 126.49 21. A(C 4,C 2,H 14) 124.68 -0.000395 0.20 124.88 22. A(C 1,C 2,H 14) 124.98 0.000029 0.17 125.14 23. A(C 1,C 2,C 4) 110.30 0.000364 -0.29 110.01 24. A(C 1,C 3,C 5) 107.56 0.000048 -0.17 107.39 25. A(C 5,C 3,C 6) 118.81 -0.001013 0.24 119.04 26. A(C 1,C 3,C 6) 133.60 0.000958 -0.03 133.57 27. A(C 2,C 4,C 5) 107.44 0.000034 0.02 107.46 28. A(C 5,C 4,H 15) 126.18 -0.000228 0.14 126.32 29. A(C 2,C 4,H 15) 126.34 0.000186 -0.17 126.17 30. A(C 3,C 5,C 4) 107.43 -0.000268 0.13 107.57 31. A(C 4,C 5,C 11) 133.53 0.000638 -0.11 133.42 32. A(C 3,C 5,C 11) 119.02 -0.000369 -0.02 119.00 33. A(C 7,C 6,H 8) 119.60 -0.000319 0.08 119.68 34. A(C 3,C 6,H 8) 119.82 -0.000557 0.11 119.93 35. A(C 3,C 6,C 7) 120.58 0.000876 -0.19 120.39 36. A(C 9,C 7,H 10) 119.53 -0.000061 0.01 119.55 37. A(C 6,C 7,H 10) 119.91 0.000113 -0.03 119.88 38. A(C 6,C 7,C 9) 120.55 -0.000052 0.02 120.57 39. A(C 11,C 9,H 12) 119.92 0.000207 -0.04 119.87 40. A(C 7,C 9,H 12) 119.54 0.000028 -0.00 119.54 41. A(C 7,C 9,C 11) 120.54 -0.000235 0.04 120.58 42. A(C 9,C 11,H 13) 119.72 -0.000253 0.05 119.77 43. A(C 5,C 11,H 13) 119.78 -0.000540 0.04 119.82 44. A(C 5,C 11,C 9) 120.50 0.000793 -0.09 120.41 45. D(H 14,C 2,C 1,H 0) 14.20 0.002385 -8.72 5.48 46. D(C 4,C 2,C 1,H 0) -167.82 0.002294 -8.33 -176.16 47. D(H 14,C 2,C 1,C 3) -179.60 -0.000099 -0.39 -179.99 48. D(C 4,C 2,C 1,C 3) -1.63 -0.000191 -0.00 -1.63 49. D(C 6,C 3,C 1,H 0) -14.24 -0.002454 8.78 -5.46 50. D(C 6,C 3,C 1,C 2) 179.57 0.000039 0.43 180.00 51. D(C 5,C 3,C 1,C 2) 1.87 0.000286 -0.49 1.38 52. D(C 5,C 3,C 1,H 0) 168.07 -0.002207 7.85 175.92 53. D(H 15,C 4,C 2,H 14) 0.80 0.000144 -0.51 0.29 54. D(H 15,C 4,C 2,C 1) -177.19 0.000225 -0.90 -178.08 55. D(C 5,C 4,C 2,C 1) 0.70 -0.000001 0.57 1.27 56. D(C 5,C 4,C 2,H 14) 178.69 -0.000081 0.96 179.64 57. D(C 11,C 5,C 3,C 1) 177.59 -0.000244 0.91 178.50 58. D(C 4,C 5,C 3,C 6) -179.56 -0.000141 0.03 -179.53 59. D(C 4,C 5,C 3,C 1) -1.47 -0.000296 0.80 -0.67 60. D(C 11,C 5,C 4,H 15) -0.49 -0.000084 0.45 -0.04 61. D(C 11,C 5,C 4,C 2) -178.38 0.000130 -1.01 -179.39 62. D(C 3,C 5,C 4,H 15) 178.37 -0.000037 0.58 178.95 63. D(C 3,C 5,C 4,C 2) 0.48 0.000177 -0.88 -0.40 64. D(C 11,C 5,C 3,C 6) -0.51 -0.000089 0.14 -0.37 65. D(H 8,C 6,C 3,C 5) 179.69 -0.000017 0.18 179.87 66. D(H 8,C 6,C 3,C 1) 2.20 0.000228 -0.82 1.38 67. D(C 7,C 6,C 3,C 5) 0.03 0.000007 0.19 0.22 68. D(C 7,C 6,C 3,C 1) -177.46 0.000251 -0.81 -178.27 69. D(H 10,C 7,C 6,H 8) 0.13 0.000035 -0.10 0.03 70. D(H 10,C 7,C 6,C 3) 179.79 0.000010 -0.11 179.68 71. D(C 9,C 7,C 6,H 8) -179.29 0.000087 -0.30 -179.60 72. D(C 9,C 7,C 6,C 3) 0.37 0.000063 -0.30 0.06 73. D(H 12,C 9,C 7,C 6) 179.67 -0.000040 0.18 179.85 74. D(C 11,C 9,C 7,H 10) -179.71 0.000003 -0.11 -179.82 75. D(C 11,C 9,C 7,C 6) -0.28 -0.000048 0.09 -0.19 76. D(H 12,C 9,C 7,H 10) 0.24 0.000011 -0.02 0.22 77. D(H 13,C 11,C 9,H 12) 0.05 0.000010 0.03 0.08 78. D(C 5,C 11,C 9,H 12) 179.84 -0.000051 0.15 179.99 79. D(C 5,C 11,C 9,C 7) -0.21 -0.000042 0.24 0.03 80. D(H 13,C 11,C 5,C 4) -0.86 0.000104 -0.08 -0.95 81. D(H 13,C 11,C 5,C 3) -179.62 0.000050 -0.23 -179.85 82. D(H 13,C 11,C 9,C 7) -179.99 0.000018 0.12 -179.88 83. D(C 9,C 11,C 5,C 4) 179.35 0.000164 -0.21 179.14 84. D(C 9,C 11,C 5,C 3) 0.60 0.000110 -0.35 0.25 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.063229 -0.864904 -0.599519 C 0.021688 0.188586 -0.362606 C 1.210990 0.885497 -0.104455 C -1.048686 1.078192 -0.133343 C 0.923939 2.213403 0.248872 C -0.477657 2.358527 0.243478 C -2.442153 0.955526 -0.224323 C -3.257008 2.037946 0.036613 H -2.885715 0.003495 -0.507470 C -2.702694 3.281520 0.396705 H -4.334837 1.934755 -0.041328 C -1.335941 3.437495 0.498332 H -3.359060 4.122445 0.595941 H -0.921929 4.403420 0.779274 H 2.206965 0.470564 -0.192071 H 1.647277 2.985393 0.472059 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.119485 -1.634432 -1.132926 1 C 6.0000 0 12.011 0.040985 0.356376 -0.685226 2 C 6.0000 0 12.011 2.288440 1.673346 -0.197390 3 C 6.0000 0 12.011 -1.981730 2.037487 -0.251981 4 C 6.0000 0 12.011 1.745992 4.182725 0.470300 5 C 6.0000 0 12.011 -0.902641 4.456971 0.460107 6 C 6.0000 0 12.011 -4.615001 1.805683 -0.423908 7 C 6.0000 0 12.011 -6.154853 3.851159 0.069189 8 H 1.0000 0 1.008 -5.453211 0.006605 -0.958979 9 C 6.0000 0 12.011 -5.107352 6.201173 0.749664 10 H 1.0000 0 1.008 -8.191655 3.656156 -0.078099 11 C 6.0000 0 12.011 -2.524563 6.495925 0.941711 12 H 1.0000 0 1.008 -6.347703 7.790293 1.126166 13 H 1.0000 0 1.008 -1.742194 8.321259 1.472614 14 H 1.0000 0 1.008 4.170559 0.889237 -0.362962 15 H 1.0000 0 1.008 3.112903 5.641575 0.892061 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.083134516721 0.00000000 0.00000000 C 2 1 0 1.402414184021 126.16301031 0.00000000 C 2 1 3 1.410554028463 126.11983373 186.44702647 C 3 2 1 1.403771054510 110.05975428 183.80850857 C 5 3 2 1.409099523133 107.44909435 1.24493673 C 4 2 1 1.401811103591 133.51777538 354.56420786 C 7 4 2 1.379749110612 120.40731672 181.69432620 H 7 4 2 1.087787539528 119.92168564 1.36094314 C 8 7 4 1.408334527725 120.57266460 0.05901959 H 8 7 4 1.085559088497 119.88260831 179.68851946 C 10 8 7 1.379373467799 120.57595839 359.81509443 H 10 8 7 1.085203502626 119.54648900 179.85134171 H 12 10 8 1.087816993651 119.77148013 180.11508978 H 3 2 1 1.082502401285 125.09077024 5.45164129 H 5 3 2 1.081202714320 126.19787950 181.92973430 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.046827602799 0.00000000 0.00000000 C 2 1 0 2.650178734127 126.16301031 0.00000000 C 2 1 3 2.665560810894 126.11983373 186.44702647 C 3 2 1 2.652742847749 110.05975428 183.80850857 C 5 3 2 2.662812194160 107.44909435 1.24493673 C 4 2 1 2.649039077278 133.51777538 354.56420786 C 7 4 2 2.607347952578 120.40731672 181.69432620 H 7 4 2 2.055620541600 119.92168564 1.36094314 C 8 7 4 2.661366562346 120.57266460 0.05901959 H 8 7 4 2.051409379449 119.88260831 179.68851946 C 10 8 7 2.606638090537 120.57595839 359.81509443 H 10 8 7 2.050737419536 119.54648900 179.85134171 H 12 10 8 2.055676201825 119.77148013 180.11508978 H 3 2 1 2.045633077741 125.09077024 5.45164129 H 5 3 2 2.043177025317 126.19787950 181.92973430 ************************************************************ * 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 ... 7.770e-06 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18918 ( 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 ... 18918 Total number of batches ... 301 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 83.05 (65.39%) Average number of basis functions per batch ... 218.59 (68.10%) Average number of large shells per batch ... 65.00 (78.26%) Average number of large basis fcns per batch ... 168.59 (77.13%) Maximum spatial batch extension ... 15.62, 16.00, 19.19 au Average spatial batch extension ... 0.46, 0.47, 0.61 au Time for grid setup = 0.076 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6981 ( 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 ... 6981 Total number of batches ... 117 Average number of points per batch ... 59 Average number of grid points per atom ... 436 Average number of shells per batch ... 86.19 (67.86%) Average number of basis functions per batch ... 228.69 (71.24%) Average number of large shells per batch ... 68.06 (78.97%) Average number of large basis fcns per batch ... 177.06 (77.43%) Maximum spatial batch extension ... 10.66, 14.05, 26.69 au Average spatial batch extension ... 0.59, 0.67, 1.12 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8772 ( 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 ... 8772 Total number of batches ... 144 Average number of points per batch ... 60 Average number of grid points per atom ... 548 Average number of shells per batch ... 86.26 (67.92%) Average number of basis functions per batch ... 228.47 (71.18%) Average number of large shells per batch ... 68.42 (79.32%) Average number of large basis fcns per batch ... 177.68 (77.77%) Maximum spatial batch extension ... 11.74, 15.22, 29.08 au Average spatial batch extension ... 0.53, 0.65, 1.06 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16577 ( 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 ... 16577 Total number of batches ... 264 Average number of points per batch ... 62 Average number of grid points per atom ... 1036 Average number of shells per batch ... 83.12 (65.45%) Average number of basis functions per batch ... 217.82 (67.86%) Average number of large shells per batch ... 65.18 (78.41%) Average number of large basis fcns per batch ... 169.00 (77.59%) Maximum spatial batch extension ... 14.90, 14.62, 18.11 au Average spatial batch extension ... 0.48, 0.45, 0.58 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 = 0.282 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 ... 517 GEPOL Volume ... 1016.4036 GEPOL Surface-area ... 561.3269 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 -346.6150516563 0.000000000000 0.01676838 0.00018499 0.0030460 0.005010659 1 -346.6152519920 -0.000200335735 0.02130666 0.00024558 0.0027437 0.004521946 2 -346.6155726052 -0.000320613216 0.03001254 0.00036084 0.0021993 0.003625561 3 -346.6159420843 -0.000369479126 0.03847008 0.00049402 0.0013258 0.002178362 *** 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 -346.61615104 -0.0002089595 0.000033 0.000033 0.000109 0.000002 *** Restarting incremental Fock matrix formation *** 5 -346.61615107 -0.0000000242 0.000009 0.000052 0.000155 0.000002 6 -346.61615106 0.0000000082 0.000020 0.000040 0.000052 0.000001 ***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) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72592 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72592 Total number of batches ... 1142 Average number of points per batch ... 63 Average number of grid points per atom ... 4537 Average number of shells per batch ... 77.06 (60.67%) Average number of basis functions per batch ... 201.69 (62.83%) Average number of large shells per batch ... 59.49 (77.20%) Average number of large basis fcns per batch ... 151.81 (75.27%) Maximum spatial batch extension ... 14.19, 23.43, 36.56 au Average spatial batch extension ... 0.31, 0.33, 0.39 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000518649 Integrated number of electrons ... 61.999987090 Previous integrated no of electrons ... 62.004136888 Old exchange energy = -5.735943226 Eh New exchange energy = -5.735926253 Eh Exchange energy change after final integration = 0.000016972 Eh Total energy after final integration = -346.615615452 Eh Final COS-X integration done in = 3.630 sec Total Energy : -346.61561545 Eh -9431.89040 eV Last Energy change ... -1.2954e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 24 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.615615451873 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000060635 -0.000265581 0.001721484 2 C : 0.000013373 0.001488353 -0.005552292 3 C : 0.002652662 -0.003000824 0.002219745 4 C : -0.001166931 -0.001975351 0.001424319 5 C : -0.000406963 0.002351872 0.000204100 6 C : 0.001270809 0.001069432 0.001241349 7 C : 0.000554865 0.001110282 -0.000209649 8 C : -0.000070981 -0.000299453 -0.000142825 9 H : 0.000131226 -0.000062937 -0.000019438 10 C : 0.000174933 0.000533454 0.000219322 11 H : 0.000099564 0.000055587 -0.000031561 12 C : -0.000513706 -0.000999590 -0.000069399 13 H : 0.000043952 -0.000060702 0.000031768 14 H : 0.000238788 -0.000034300 0.000103086 15 H : -0.001405624 0.000949322 -0.000084570 16 H : -0.000784312 -0.000860067 -0.000692482 Difference to translation invariance: : 0.0008922897 -0.0000005046 0.0003629566 Norm of the cartesian gradient ... 0.0090851979 RMS gradient ... 0.0013113354 MAX gradient ... 0.0055522915 ------- TIMINGS ------- Total SCF gradient time ... 7.376 sec One electron gradient .... 0.064 sec ( 0.9%) Prescreening matrices .... 0.131 sec ( 1.8%) RI-J Coulomb gradient .... 0.732 sec ( 9.9%) COSX gradient .... 3.679 sec ( 49.9%) XC gradient .... 1.943 sec ( 26.3%) CPCM gradient .... 0.472 sec ( 6.4%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.463 sec ( 6.3%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.615615452 Eh Current gradient norm .... 0.009085198 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 .... 0.973467145 Lowest eigenvalues of augmented Hessian: -0.000578005 0.009009519 0.018276473 0.020681236 0.022783696 Length of the computed step .... 0.235063741 The final length of the internal step .... 0.235063741 Converting the step to cartesian space: Initial RMS(Int)= 0.0256475568 Transforming coordinates: Iter 0: RMS(Cart)= 0.0152915905 RMS(Int)= 2.0466670664 Iter 1: RMS(Cart)= 0.0006155662 RMS(Int)= 0.0004793958 Iter 2: RMS(Cart)= 0.0000329173 RMS(Int)= 0.0000383502 Iter 3: RMS(Cart)= 0.0000019346 RMS(Int)= 0.0000017860 Iter 4: RMS(Cart)= 0.0000001445 RMS(Int)= 0.0000001473 Iter 5: RMS(Cart)= 0.0000000075 RMS(Int)= 0.0000000072 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008435108 0.0000050000 NO RMS gradient 0.0004539501 0.0001000000 NO MAX gradient 0.0017000488 0.0003000000 NO RMS step 0.0256475568 0.0020000000 NO MAX step 0.1235188235 0.0040000000 NO ........................................................ Max(Bonds) 0.0042 Max(Angles) 1.03 Max(Dihed) 7.08 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) 1.0831 -0.000107 -0.0006 1.0825 2. B(C 2,C 1) 1.4024 0.000503 -0.0042 1.3982 3. B(C 3,C 1) 1.4106 0.000357 -0.0035 1.4071 4. B(C 4,C 2) 1.4038 0.001395 -0.0001 1.4037 5. B(C 5,C 4) 1.4091 -0.000739 -0.0001 1.4090 6. B(C 5,C 3) 1.4517 0.000866 0.0001 1.4518 7. B(C 6,C 3) 1.4018 -0.000426 0.0008 1.4026 8. B(C 7,C 6) 1.3797 -0.000064 -0.0000 1.3797 9. B(H 8,C 6) 1.0878 0.000034 -0.0000 1.0877 10. B(C 9,C 7) 1.4083 0.000019 0.0005 1.4089 11. B(H 10,C 7) 1.0856 -0.000045 0.0001 1.0857 12. B(C 11,C 9) 1.3794 -0.000275 0.0003 1.3797 13. B(C 11,C 5) 1.4021 -0.000344 0.0007 1.4028 14. B(H 12,C 9) 1.0852 -0.000038 0.0001 1.0853 15. B(H 13,C 11) 1.0878 0.000061 -0.0001 1.0877 16. B(H 14,C 2) 1.0825 -0.001700 0.0033 1.0858 17. B(H 15,C 4) 1.0812 -0.001324 0.0028 1.0840 18. A(H 0,C 1,C 2) 126.16 -0.000177 1.03 127.19 19. A(C 2,C 1,C 3) 107.47 0.000141 0.28 107.75 20. A(H 0,C 1,C 3) 126.12 -0.000092 0.97 127.09 21. A(C 4,C 2,H 14) 124.83 -0.000013 0.09 124.91 22. A(C 1,C 2,H 14) 125.09 0.000448 -0.01 125.08 23. A(C 1,C 2,C 4) 110.06 -0.000453 -0.07 109.99 24. A(C 1,C 3,C 5) 107.45 -0.000100 -0.14 107.31 25. A(C 5,C 3,C 6) 119.02 -0.000424 0.12 119.13 26. A(C 1,C 3,C 6) 133.52 0.000519 0.04 133.56 27. A(C 2,C 4,C 5) 107.45 0.000237 -0.08 107.37 28. A(C 5,C 4,H 15) 126.35 -0.000065 0.12 126.47 29. A(C 2,C 4,H 15) 126.20 -0.000170 -0.03 126.17 30. A(C 3,C 5,C 4) 107.54 0.000145 0.00 107.55 31. A(C 4,C 5,C 11) 133.43 0.000060 0.04 133.47 32. A(C 3,C 5,C 11) 119.02 -0.000207 -0.03 118.99 33. A(C 7,C 6,H 8) 119.67 -0.000140 0.03 119.70 34. A(C 3,C 6,H 8) 119.92 -0.000336 0.08 120.00 35. A(C 3,C 6,C 7) 120.41 0.000476 -0.11 120.29 36. A(C 9,C 7,H 10) 119.54 -0.000003 -0.00 119.54 37. A(C 6,C 7,H 10) 119.88 0.000071 -0.02 119.86 38. A(C 6,C 7,C 9) 120.57 -0.000069 0.03 120.60 39. A(C 11,C 9,H 12) 119.88 0.000189 -0.05 119.83 40. A(C 7,C 9,H 12) 119.55 0.000105 -0.02 119.52 41. A(C 7,C 9,C 11) 120.58 -0.000294 0.07 120.65 42. A(C 9,C 11,H 13) 119.77 -0.000076 0.02 119.79 43. A(C 5,C 11,H 13) 119.82 -0.000442 0.05 119.87 44. A(C 5,C 11,C 9) 120.41 0.000518 -0.07 120.34 45. D(H 14,C 2,C 1,H 0) 5.45 0.001065 -7.08 -1.63 46. D(C 4,C 2,C 1,H 0) -176.19 0.000387 -4.40 -180.59 47. D(H 14,C 2,C 1,C 3) 180.00 -0.000337 0.42 180.41 48. D(C 4,C 2,C 1,C 3) -1.65 -0.001015 3.09 1.45 49. D(C 6,C 3,C 1,H 0) -5.44 -0.000964 6.44 1.00 50. D(C 6,C 3,C 1,C 2) -179.98 0.000443 -1.08 -181.06 51. D(C 5,C 3,C 1,C 2) 1.38 0.000735 -2.35 -0.97 52. D(C 5,C 3,C 1,H 0) 175.93 -0.000672 5.16 181.09 53. D(H 15,C 4,C 2,H 14) 0.29 0.000011 0.03 0.32 54. D(H 15,C 4,C 2,C 1) -178.07 0.000678 -2.65 -180.72 55. D(C 5,C 4,C 2,C 1) 1.24 0.000895 -2.71 -1.47 56. D(C 5,C 4,C 2,H 14) 179.61 0.000228 -0.04 179.57 57. D(C 11,C 5,C 3,C 1) 178.52 -0.000320 1.34 179.86 58. D(C 4,C 5,C 3,C 6) -179.51 0.000034 -0.25 -179.76 59. D(C 4,C 5,C 3,C 1) -0.64 -0.000193 0.85 0.21 60. D(C 11,C 5,C 4,H 15) -0.03 -0.000049 0.53 0.51 61. D(C 11,C 5,C 4,C 2) -179.34 -0.000266 0.61 -178.73 62. D(C 3,C 5,C 4,H 15) 178.96 -0.000204 1.10 180.06 63. D(C 3,C 5,C 4,C 2) -0.36 -0.000421 1.18 0.82 64. D(C 11,C 5,C 3,C 6) -0.35 -0.000092 0.24 -0.11 65. D(H 8,C 6,C 3,C 5) 179.87 -0.000002 0.14 180.01 66. D(H 8,C 6,C 3,C 1) 1.36 0.000311 -1.25 0.11 67. D(C 7,C 6,C 3,C 5) 0.21 0.000051 0.03 0.23 68. D(C 7,C 6,C 3,C 1) -178.31 0.000364 -1.36 -179.67 69. D(H 10,C 7,C 6,H 8) 0.02 0.000007 -0.06 -0.04 70. D(H 10,C 7,C 6,C 3) 179.69 -0.000047 0.05 179.74 71. D(C 9,C 7,C 6,H 8) -179.61 0.000077 -0.35 -179.96 72. D(C 9,C 7,C 6,C 3) 0.06 0.000024 -0.24 -0.18 73. D(H 12,C 9,C 7,C 6) 179.85 -0.000093 0.35 180.20 74. D(C 11,C 9,C 7,H 10) -179.82 0.000011 -0.10 -179.92 75. D(C 11,C 9,C 7,C 6) -0.18 -0.000059 0.18 -0.00 76. D(H 12,C 9,C 7,H 10) 0.22 -0.000023 0.06 0.28 77. D(H 13,C 11,C 9,H 12) 0.08 -0.000019 0.09 0.17 78. D(C 5,C 11,C 9,H 12) 180.00 0.000048 -0.07 179.92 79. D(C 5,C 11,C 9,C 7) 0.03 0.000014 0.09 0.13 80. D(H 13,C 11,C 5,C 4) -0.96 -0.000038 0.16 -0.80 81. D(H 13,C 11,C 5,C 3) -179.85 0.000128 -0.47 -180.32 82. D(H 13,C 11,C 9,C 7) -179.88 -0.000053 0.26 -179.63 83. D(C 9,C 11,C 5,C 4) 179.12 -0.000105 0.32 179.45 84. D(C 9,C 11,C 5,C 3) 0.23 0.000061 -0.30 -0.07 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.063893 -0.855438 -0.629948 C 0.019588 0.181034 -0.328848 C 1.207529 0.888801 -0.114933 C -1.047444 1.077822 -0.128748 C 0.923285 2.212971 0.252446 C -0.476594 2.360327 0.240492 C -2.441645 0.953053 -0.219540 C -3.256134 2.037431 0.034251 H -2.885294 -0.001183 -0.494832 C -2.702077 3.282455 0.391221 H -4.334089 1.933450 -0.042483 C -1.335453 3.440165 0.493716 H -3.359066 4.123048 0.590230 H -0.922647 4.406018 0.776399 H 2.205650 0.470390 -0.202200 H 1.650235 2.981515 0.488936 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.120740 -1.616543 -1.190429 1 C 6.0000 0 12.011 0.037015 0.342104 -0.621433 2 C 6.0000 0 12.011 2.281899 1.679590 -0.217191 3 C 6.0000 0 12.011 -1.979382 2.036788 -0.243298 4 C 6.0000 0 12.011 1.744756 4.181908 0.477054 5 C 6.0000 0 12.011 -0.900633 4.460372 0.454464 6 C 6.0000 0 12.011 -4.614040 1.801010 -0.414870 7 C 6.0000 0 12.011 -6.153202 3.850187 0.064724 8 H 1.0000 0 1.008 -5.452416 -0.002236 -0.935097 9 C 6.0000 0 12.011 -5.106185 6.202941 0.739301 10 H 1.0000 0 1.008 -8.190241 3.653691 -0.080281 11 C 6.0000 0 12.011 -2.523641 6.500970 0.932988 12 H 1.0000 0 1.008 -6.347716 7.791432 1.115373 13 H 1.0000 0 1.008 -1.743550 8.326168 1.467182 14 H 1.0000 0 1.008 4.168074 0.888909 -0.382103 15 H 1.0000 0 1.008 3.118492 5.634248 0.923956 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.082544923933 0.00000000 0.00000000 C 2 1 0 1.399249395295 126.31916309 0.00000000 C 2 1 3 1.408128386715 126.21733086 177.47785549 C 3 2 1 1.403277531776 110.20377046 179.39713871 C 5 3 2 1.407664447239 107.33716714 358.56653276 C 4 2 1 1.402714102170 133.41844714 1.01843927 C 7 4 2 1.379738041818 120.32645401 180.35169907 H 7 4 2 1.087739602065 119.98678407 0.12104968 C 8 7 4 1.408720311923 120.59975647 359.82030852 H 8 7 4 1.085673365855 119.85791328 179.73295984 C 10 8 7 1.379506064548 120.63042686 0.00000000 H 10 8 7 1.085281931201 119.53201219 180.19924634 H 12 10 8 1.087746040097 119.78740177 180.38125122 H 3 2 1 1.085784497899 124.97602382 358.34811701 H 5 3 2 1.083994996007 126.17838555 179.26986678 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.045713433900 0.00000000 0.00000000 C 2 1 0 2.644198150162 126.31916309 0.00000000 C 2 1 3 2.660977012291 126.21733086 177.47785549 C 3 2 1 2.651810224942 110.20377046 179.39713871 C 5 3 2 2.660100293739 107.33716714 358.56653276 C 4 2 1 2.650745497290 133.41844714 1.01843927 C 7 4 2 2.607327035590 120.32645401 180.35169907 H 7 4 2 2.055529952923 119.98678407 0.12104968 C 8 7 4 2.662095588826 120.59975647 359.82030852 H 8 7 4 2.051625332359 119.85791328 179.73295984 C 10 8 7 2.606888662079 120.63042686 0.00000000 H 10 8 7 2.050885628064 119.53201219 180.19924634 H 12 10 8 2.055542119042 119.78740177 180.38125122 H 3 2 1 2.051835341486 124.97602382 358.34811701 H 5 3 2 2.048453672994 126.17838555 179.26986678 ************************************************************ * 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 ... 7.780e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18918 ( 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 ... 18918 Total number of batches ... 301 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 82.62 (65.05%) Average number of basis functions per batch ... 217.08 (67.63%) Average number of large shells per batch ... 64.56 (78.15%) Average number of large basis fcns per batch ... 167.03 (76.94%) Maximum spatial batch extension ... 15.61, 16.01, 14.79 au Average spatial batch extension ... 0.45, 0.46, 0.55 au Time for grid setup = 0.061 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6979 ( 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 ... 6979 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 436 Average number of shells per batch ... 86.56 (68.16%) Average number of basis functions per batch ... 229.31 (71.44%) Average number of large shells per batch ... 68.88 (79.57%) Average number of large basis fcns per batch ... 180.50 (78.71%) Maximum spatial batch extension ... 10.65, 14.08, 26.67 au Average spatial batch extension ... 0.60, 0.76, 1.33 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8773 ( 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 ... 8773 Total number of batches ... 145 Average number of points per batch ... 60 Average number of grid points per atom ... 548 Average number of shells per batch ... 87.10 (68.58%) Average number of basis functions per batch ... 230.20 (71.71%) Average number of large shells per batch ... 69.05 (79.28%) Average number of large basis fcns per batch ... 180.05 (78.21%) Maximum spatial batch extension ... 11.74, 15.25, 29.06 au Average spatial batch extension ... 0.55, 0.65, 0.96 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16575 ( 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 ... 16575 Total number of batches ... 265 Average number of points per batch ... 62 Average number of grid points per atom ... 1036 Average number of shells per batch ... 83.00 (65.35%) Average number of basis functions per batch ... 217.46 (67.74%) Average number of large shells per batch ... 65.11 (78.45%) Average number of large basis fcns per batch ... 168.31 (77.40%) Maximum spatial batch extension ... 14.90, 14.03, 14.62 au Average spatial batch extension ... 0.48, 0.47, 0.59 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 = 0.239 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 ... 512 GEPOL Volume ... 1016.3002 GEPOL Surface-area ... 561.3152 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 -346.6152006880 0.000000000000 0.01854193 0.00020671 0.0025005 0.004774268 1 -346.6153695001 -0.000168812063 0.02185873 0.00027311 0.0022518 0.004302044 2 -346.6156293433 -0.000259843220 0.02636550 0.00040364 0.0018139 0.003473706 3 -346.6159390932 -0.000309749876 0.03649019 0.00055730 0.0010970 0.002089090 *** 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 -346.61611525 -0.0001761585 0.000040 0.000040 0.000807 0.000012 *** Restarting incremental Fock matrix formation *** 5 -346.61611536 -0.0000001119 0.000013 0.000054 0.000103 0.000002 6 -346.61611535 0.0000000139 0.000023 0.000036 0.000052 0.000001 7 -346.61611538 -0.0000000280 0.000003 0.000015 0.000045 0.000001 8 -346.61611538 -0.0000000004 0.000005 0.000010 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72588 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72588 Total number of batches ... 1142 Average number of points per batch ... 63 Average number of grid points per atom ... 4537 Average number of shells per batch ... 76.85 (60.52%) Average number of basis functions per batch ... 200.72 (62.53%) Average number of large shells per batch ... 59.40 (77.29%) Average number of large basis fcns per batch ... 151.75 (75.60%) Maximum spatial batch extension ... 14.20, 24.07, 36.55 au Average spatial batch extension ... 0.31, 0.33, 0.39 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000390726 Integrated number of electrons ... 61.999986510 Previous integrated no of electrons ... 62.002425095 Old exchange energy = -5.736109487 Eh New exchange energy = -5.736092389 Eh Exchange energy change after final integration = 0.000017099 Eh Total energy after final integration = -346.615707549 Eh Final COS-X integration done in = 3.682 sec Total Energy : -346.61570755 Eh -9431.89291 eV Last Energy change ... 4.7870e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1657e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 28 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.615707549151 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000111535 0.000290187 -0.000005159 2 C : 0.000290291 0.001046020 0.002092840 3 C : -0.001997942 -0.000779192 -0.003122770 4 C : 0.001388540 -0.001793882 -0.001103734 5 C : -0.002396232 0.000209547 0.002092432 6 C : 0.002449999 0.000492705 -0.000090083 7 C : -0.000044955 0.000445683 -0.000250562 8 C : -0.000002042 -0.000364644 -0.000163959 9 H : 0.000050770 -0.000038649 -0.000012013 10 C : 0.000172757 0.000484547 0.000219906 11 H : 0.000044222 -0.000040762 0.000040793 12 C : -0.000397444 -0.000213631 -0.000198372 13 H : 0.000057628 -0.000038785 0.000149720 14 H : 0.000197819 -0.000053553 0.000191071 15 H : 0.000458044 -0.000032436 -0.000051346 16 H : 0.000554364 0.000289814 0.000354604 Difference to translation invariance: : 0.0009373536 -0.0000970307 0.0001433694 Norm of the cartesian gradient ... 0.0066792566 RMS gradient ... 0.0009640676 MAX gradient ... 0.0031227700 ------- TIMINGS ------- Total SCF gradient time ... 7.476 sec One electron gradient .... 0.064 sec ( 0.9%) Prescreening matrices .... 0.130 sec ( 1.7%) RI-J Coulomb gradient .... 0.736 sec ( 9.8%) COSX gradient .... 3.744 sec ( 50.1%) XC gradient .... 1.964 sec ( 26.3%) CPCM gradient .... 0.466 sec ( 6.2%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.458 sec ( 6.1%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.615707549 Eh Current gradient norm .... 0.006679257 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 .... 0.998730685 Lowest eigenvalues of augmented Hessian: -0.000132799 0.008452568 0.018273993 0.020718242 0.022790790 Length of the computed step .... 0.050432850 The final length of the internal step .... 0.050432850 Converting the step to cartesian space: Initial RMS(Int)= 0.0055026750 Transforming coordinates: Iter 0: RMS(Cart)= 0.0073798209 RMS(Int)= 0.6851819094 Iter 1: RMS(Cart)= 0.0000589614 RMS(Int)= 0.0000378433 Iter 2: RMS(Cart)= 0.0000007891 RMS(Int)= 0.0000006335 Iter 3: RMS(Cart)= 0.0000000130 RMS(Int)= 0.0000000084 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000920973 0.0000050000 NO RMS gradient 0.0004471767 0.0001000000 NO MAX gradient 0.0020972833 0.0003000000 NO RMS step 0.0055026750 0.0020000000 NO MAX step 0.0247090426 0.0040000000 NO ........................................................ Max(Bonds) 0.0024 Max(Angles) 0.11 Max(Dihed) 1.42 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) 1.0825 -0.000286 0.0005 1.0830 2. B(C 2,C 1) 1.3992 -0.001733 0.0024 1.4017 3. B(C 3,C 1) 1.4081 -0.001599 0.0022 1.4104 4. B(C 4,C 2) 1.4033 0.000764 -0.0007 1.4026 5. B(C 5,C 4) 1.4077 -0.002097 0.0023 1.4100 6. B(C 5,C 3) 1.4516 0.000680 -0.0012 1.4503 7. B(C 6,C 3) 1.4027 0.000142 -0.0004 1.4024 8. B(C 7,C 6) 1.3797 -0.000018 0.0001 1.3799 9. B(H 8,C 6) 1.0877 0.000037 -0.0001 1.0877 10. B(C 9,C 7) 1.4087 0.000344 -0.0004 1.4083 11. B(H 10,C 7) 1.0857 0.000015 -0.0000 1.0857 12. B(C 11,C 9) 1.3795 -0.000112 0.0002 1.3797 13. B(C 11,C 5) 1.4028 0.000075 -0.0002 1.4026 14. B(H 12,C 9) 1.0853 0.000001 -0.0000 1.0853 15. B(H 13,C 11) 1.0877 0.000058 -0.0001 1.0876 16. B(H 14,C 2) 1.0858 0.000382 -0.0008 1.0850 17. B(H 15,C 4) 1.0840 0.000618 -0.0010 1.0830 18. A(H 0,C 1,C 2) 126.32 -0.000016 -0.10 126.22 19. A(C 2,C 1,C 3) 107.43 -0.000037 -0.02 107.40 20. A(H 0,C 1,C 3) 126.22 0.000033 -0.11 126.11 21. A(C 4,C 2,H 14) 124.81 -0.000271 0.04 124.85 22. A(C 1,C 2,H 14) 124.98 -0.000032 0.00 124.98 23. A(C 1,C 2,C 4) 110.20 0.000290 -0.04 110.16 24. A(C 1,C 3,C 5) 107.51 0.000143 0.00 107.51 25. A(C 5,C 3,C 6) 119.07 -0.000303 0.06 119.13 26. A(C 1,C 3,C 6) 133.42 0.000160 -0.06 133.36 27. A(C 2,C 4,C 5) 107.34 -0.000313 0.04 107.38 28. A(C 5,C 4,H 15) 126.48 0.000276 -0.04 126.44 29. A(C 2,C 4,H 15) 126.18 0.000030 -0.00 126.18 30. A(C 3,C 5,C 4) 107.50 -0.000113 0.02 107.53 31. A(C 4,C 5,C 11) 133.47 0.000126 -0.04 133.42 32. A(C 3,C 5,C 11) 119.03 -0.000013 0.02 119.05 33. A(C 7,C 6,H 8) 119.69 -0.000093 0.02 119.71 34. A(C 3,C 6,H 8) 119.99 -0.000109 0.03 120.02 35. A(C 3,C 6,C 7) 120.33 0.000202 -0.05 120.28 36. A(C 9,C 7,H 10) 119.54 -0.000004 0.00 119.54 37. A(C 6,C 7,H 10) 119.86 -0.000054 0.00 119.86 38. A(C 6,C 7,C 9) 120.60 0.000058 -0.00 120.60 39. A(C 11,C 9,H 12) 119.84 0.000072 -0.01 119.82 40. A(C 7,C 9,H 12) 119.53 0.000085 -0.01 119.52 41. A(C 7,C 9,C 11) 120.63 -0.000158 0.03 120.66 42. A(C 9,C 11,H 13) 119.79 0.000031 0.00 119.79 43. A(C 5,C 11,H 13) 119.87 -0.000245 0.05 119.92 44. A(C 5,C 11,C 9) 120.34 0.000214 -0.05 120.29 45. D(H 14,C 2,C 1,H 0) -1.65 -0.000283 0.53 -1.13 46. D(C 4,C 2,C 1,H 0) 179.40 0.000465 -0.55 178.85 47. D(H 14,C 2,C 1,C 3) -179.52 0.000275 -0.27 -179.79 48. D(C 4,C 2,C 1,C 3) 1.53 0.001023 -1.34 0.19 49. D(C 6,C 3,C 1,H 0) 1.02 0.000077 -0.11 0.90 50. D(C 6,C 3,C 1,C 2) 178.89 -0.000482 0.68 179.56 51. D(C 5,C 3,C 1,C 2) -1.01 -0.000599 0.76 -0.25 52. D(C 5,C 3,C 1,H 0) -178.88 -0.000040 -0.03 -178.91 53. D(H 15,C 4,C 2,H 14) 0.32 0.000284 -0.59 -0.27 54. D(H 15,C 4,C 2,C 1) 179.27 -0.000460 0.48 179.75 55. D(C 5,C 4,C 2,C 1) -1.43 -0.001044 1.42 -0.02 56. D(C 5,C 4,C 2,H 14) 179.61 -0.000300 0.34 179.96 57. D(C 11,C 5,C 3,C 1) 179.79 0.000028 0.08 179.87 58. D(C 4,C 5,C 3,C 6) -179.77 -0.000131 0.14 -179.63 59. D(C 4,C 5,C 3,C 1) 0.15 -0.000033 0.06 0.21 60. D(C 11,C 5,C 4,H 15) 0.49 -0.000026 0.01 0.50 61. D(C 11,C 5,C 4,C 2) -178.80 0.000563 -0.92 -179.73 62. D(C 3,C 5,C 4,H 15) -179.94 0.000047 0.02 -179.92 63. D(C 3,C 5,C 4,C 2) 0.77 0.000636 -0.91 -0.14 64. D(C 11,C 5,C 3,C 6) -0.12 -0.000069 0.15 0.03 65. D(H 8,C 6,C 3,C 5) -179.99 0.000137 -0.21 -180.19 66. D(H 8,C 6,C 3,C 1) 0.12 0.000009 -0.11 0.01 67. D(C 7,C 6,C 3,C 5) 0.24 0.000059 -0.12 0.12 68. D(C 7,C 6,C 3,C 1) -179.65 -0.000069 -0.03 -179.68 69. D(H 10,C 7,C 6,H 8) -0.04 -0.000032 0.05 0.01 70. D(H 10,C 7,C 6,C 3) 179.73 0.000046 -0.04 179.70 71. D(C 9,C 7,C 6,H 8) -179.95 -0.000085 0.09 -179.86 72. D(C 9,C 7,C 6,C 3) -0.18 -0.000008 0.01 -0.17 73. D(H 12,C 9,C 7,C 6) -179.80 0.000019 0.02 -179.78 74. D(C 11,C 9,C 7,H 10) -179.92 -0.000089 0.12 -179.80 75. D(C 11,C 9,C 7,C 6) -0.01 -0.000036 0.07 0.07 76. D(H 12,C 9,C 7,H 10) 0.29 -0.000034 0.06 0.35 77. D(H 13,C 11,C 9,H 12) 0.17 0.000002 0.01 0.18 78. D(C 5,C 11,C 9,H 12) 179.92 -0.000031 0.01 179.93 79. D(C 5,C 11,C 9,C 7) 0.13 0.000025 -0.05 0.08 80. D(H 13,C 11,C 5,C 4) -0.78 0.000076 -0.05 -0.83 81. D(H 13,C 11,C 5,C 3) 179.69 -0.000004 -0.06 179.62 82. D(H 13,C 11,C 9,C 7) -179.62 0.000057 -0.05 -179.67 83. D(C 9,C 11,C 5,C 4) 179.47 0.000107 -0.05 179.42 84. D(C 9,C 11,C 5,C 3) -0.06 0.000028 -0.07 -0.12 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.063754 -0.855182 -0.634572 C 0.019980 0.181898 -0.333923 C 1.209771 0.886373 -0.104822 C -1.048590 1.079556 -0.131239 C 0.925009 2.214763 0.243984 C -0.477539 2.361004 0.236588 C -2.442381 0.953475 -0.220808 C -3.256812 2.037368 0.036017 H -2.885731 -0.000096 -0.498545 C -2.702572 3.281478 0.394212 H -4.334806 1.933539 -0.040054 C -1.335621 3.440270 0.493640 H -3.359572 4.121426 0.595865 H -0.923010 4.406001 0.776592 H 2.206899 0.466444 -0.185715 H 1.650677 2.983543 0.478940 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.120478 -1.616061 -1.199168 1 C 6.0000 0 12.011 0.037757 0.343738 -0.631023 2 C 6.0000 0 12.011 2.286137 1.675003 -0.198085 3 C 6.0000 0 12.011 -1.981547 2.040065 -0.248006 4 C 6.0000 0 12.011 1.748014 4.185295 0.461063 5 C 6.0000 0 12.011 -0.902417 4.461651 0.447086 6 C 6.0000 0 12.011 -4.615430 1.801806 -0.417267 7 C 6.0000 0 12.011 -6.154483 3.850068 0.068063 8 H 1.0000 0 1.008 -5.453241 -0.000181 -0.942114 9 C 6.0000 0 12.011 -5.107121 6.201095 0.744952 10 H 1.0000 0 1.008 -8.191596 3.653859 -0.075692 11 C 6.0000 0 12.011 -2.523959 6.501168 0.932845 12 H 1.0000 0 1.008 -6.348671 7.788366 1.126022 13 H 1.0000 0 1.008 -1.744236 8.326136 1.467546 14 H 1.0000 0 1.008 4.170435 0.881452 -0.350950 15 H 1.0000 0 1.008 3.119328 5.638078 0.905066 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.083022797169 0.00000000 0.00000000 C 2 1 0 1.401561574793 126.32213624 0.00000000 C 2 1 3 1.410216639368 126.21737970 178.42774244 C 3 2 1 1.402630838482 110.14127974 178.84264079 C 5 3 2 1.410170889090 107.38757645 359.97227210 C 4 2 1 1.402345369363 133.36970316 0.90478562 C 7 4 2 1.379884965045 120.27210014 180.31242490 H 7 4 2 1.087655431254 120.01765895 0.00000000 C 8 7 4 1.408294470324 120.59566008 359.83160939 H 8 7 4 1.085651382958 119.86044963 179.69978739 C 10 8 7 1.379730238569 120.65778526 0.06910527 H 10 8 7 1.085276295337 119.52017178 180.21846631 H 12 10 8 1.087633750760 119.78784065 180.33002940 H 3 2 1 1.084964447111 124.99106313 358.87242221 H 5 3 2 1.082968543912 126.17276518 179.76035684 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.046616483443 0.00000000 0.00000000 C 2 1 0 2.648567536185 126.32213624 0.00000000 C 2 1 3 2.664923237904 126.21737970 178.42774244 C 3 2 1 2.650588151724 110.14127974 178.84264079 C 5 3 2 2.664836782409 107.38757645 359.97227210 C 4 2 1 2.650048693268 133.36970316 0.90478562 C 7 4 2 2.607604680251 120.27210014 180.31242490 H 7 4 2 2.055370893143 120.01765895 0.00000000 C 8 7 4 2.661290864829 120.59566008 359.83160939 H 8 7 4 2.051583790703 119.86044963 179.69978739 C 10 8 7 2.607312289586 120.65778526 0.06910527 H 10 8 7 2.050874977823 119.52017178 180.21846631 H 12 10 8 2.055329922946 119.78784065 180.33002940 H 3 2 1 2.050285670082 124.99106313 358.87242221 H 5 3 2 2.046513959644 126.17276518 179.76035684 ************************************************************ * 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 ... 7.772e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18915 ( 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 ... 18915 Total number of batches ... 301 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 82.41 (64.89%) Average number of basis functions per batch ... 216.46 (67.43%) Average number of large shells per batch ... 64.46 (78.22%) Average number of large basis fcns per batch ... 166.77 (77.04%) Maximum spatial batch extension ... 15.62, 16.01, 14.79 au Average spatial batch extension ... 0.45, 0.46, 0.55 au Time for grid setup = 0.067 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6981 ( 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 ... 6981 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 436 Average number of shells per batch ... 86.50 (68.11%) Average number of basis functions per batch ... 229.00 (71.34%) Average number of large shells per batch ... 69.00 (79.77%) Average number of large basis fcns per batch ... 180.62 (78.88%) Maximum spatial batch extension ... 10.65, 14.08, 26.67 au Average spatial batch extension ... 0.61, 0.74, 1.26 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8773 ( 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 ... 8773 Total number of batches ... 144 Average number of points per batch ... 60 Average number of grid points per atom ... 548 Average number of shells per batch ... 86.89 (68.42%) Average number of basis functions per batch ... 229.84 (71.60%) Average number of large shells per batch ... 68.79 (79.16%) Average number of large basis fcns per batch ... 179.00 (77.88%) Maximum spatial batch extension ... 11.74, 15.25, 29.06 au Average spatial batch extension ... 0.55, 0.68, 1.02 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16576 ( 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 ... 16576 Total number of batches ... 266 Average number of points per batch ... 62 Average number of grid points per atom ... 1036 Average number of shells per batch ... 83.09 (65.42%) Average number of basis functions per batch ... 217.60 (67.79%) Average number of large shells per batch ... 65.14 (78.40%) Average number of large basis fcns per batch ... 168.46 (77.42%) Maximum spatial batch extension ... 14.90, 14.04, 14.62 au Average spatial batch extension ... 0.48, 0.47, 0.59 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 = 0.239 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 ... 518 GEPOL Volume ... 1016.1549 GEPOL Surface-area ... 561.1343 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 -346.6160566620 0.000000000000 0.00208449 0.00003433 0.0011577 0.001805576 1 -346.6160818485 -0.000025186554 0.00377419 0.00005880 0.0010424 0.001629106 2 -346.6161220771 -0.000040228566 0.00613084 0.00009354 0.0008338 0.001309040 3 -346.6161688516 -0.000046774469 0.00929210 0.00013876 0.0005002 0.000785681 *** 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 -346.61619527 -0.0000264158 0.000011 0.000011 0.000030 0.000001 *** Restarting incremental Fock matrix formation *** **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72596 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72596 Total number of batches ... 1142 Average number of points per batch ... 63 Average number of grid points per atom ... 4537 Average number of shells per batch ... 76.04 (59.88%) Average number of basis functions per batch ... 198.38 (61.80%) Average number of large shells per batch ... 58.92 (77.49%) Average number of large basis fcns per batch ... 150.70 (75.97%) Maximum spatial batch extension ... 18.34, 27.52, 35.27 au Average spatial batch extension ... 0.31, 0.36, 0.41 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000393083 Integrated number of electrons ... 61.999988005 Previous integrated no of electrons ... 62.002474203 Old exchange energy = -5.735875022 Eh New exchange energy = -5.735857958 Eh Exchange energy change after final integration = 0.000017064 Eh Total energy after final integration = -346.615785127 Eh Final COS-X integration done in = 3.707 sec Total Energy : -346.61578513 Eh -9431.89502 eV Last Energy change ... -6.5134e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 20 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.615785126931 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000092994 0.000031229 -0.000313768 2 C : 0.000044358 0.000294510 -0.000050836 3 C : 0.000460115 -0.000806093 -0.000196188 4 C : -0.000376512 -0.000333641 -0.000174611 5 C : -0.000385141 0.000740902 0.000221222 6 C : 0.000506729 0.000054500 0.000322319 7 C : 0.000236997 0.000151213 -0.000077660 8 C : 0.000014869 -0.000031441 -0.000054530 9 H : 0.000058757 0.000002948 -0.000079653 10 C : 0.000037976 0.000108278 0.000146599 11 H : 0.000063222 -0.000020901 -0.000014462 12 C : -0.000175255 -0.000139385 0.000067496 13 H : 0.000064377 -0.000038739 0.000103862 14 H : 0.000155728 -0.000084396 0.000187927 15 H : 0.000005680 0.000126675 0.000127952 16 H : 0.000134047 -0.000159582 -0.000050256 Difference to translation invariance: : 0.0009389425 -0.0001039216 0.0001654119 Norm of the cartesian gradient ... 0.0016874055 RMS gradient ... 0.0002435560 MAX gradient ... 0.0008060926 ------- TIMINGS ------- Total SCF gradient time ... 7.460 sec One electron gradient .... 0.065 sec ( 0.9%) Prescreening matrices .... 0.134 sec ( 1.8%) RI-J Coulomb gradient .... 0.740 sec ( 9.9%) COSX gradient .... 3.733 sec ( 50.0%) XC gradient .... 1.900 sec ( 25.5%) CPCM gradient .... 0.471 sec ( 6.3%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.462 sec ( 6.2%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.615785127 Eh Current gradient norm .... 0.001687406 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 .... 0.999938903 Lowest eigenvalues of augmented Hessian: -0.000003913 0.008435149 0.018255185 0.020522792 0.022783598 Length of the computed step .... 0.011054626 The final length of the internal step .... 0.011054626 Converting the step to cartesian space: Initial RMS(Int)= 0.0012061586 Transforming coordinates: Iter 0: RMS(Cart)= 0.0013205239 RMS(Int)= 0.0012059524 Iter 1: RMS(Cart)= 0.0000016238 RMS(Int)= 0.0000013009 Iter 2: RMS(Cart)= 0.0000000050 RMS(Int)= 0.0000000053 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000775778 0.0000050000 NO RMS gradient 0.0000948374 0.0001000000 YES MAX gradient 0.0005295514 0.0003000000 NO RMS step 0.0012061586 0.0020000000 YES MAX step 0.0051031479 0.0040000000 NO ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.03 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) 1.0830 0.000049 -0.0000 1.0830 2. B(C 2,C 1) 1.4016 0.000034 0.0001 1.4016 3. B(C 3,C 1) 1.4102 0.000075 0.0000 1.4102 4. B(C 4,C 2) 1.4026 0.000530 -0.0005 1.4021 5. B(C 5,C 4) 1.4102 -0.000173 0.0003 1.4104 6. B(C 5,C 3) 1.4503 0.000238 -0.0002 1.4502 7. B(C 6,C 3) 1.4023 -0.000130 0.0001 1.4024 8. B(C 7,C 6) 1.3799 0.000036 -0.0000 1.3799 9. B(H 8,C 6) 1.0877 0.000014 -0.0000 1.0876 10. B(C 9,C 7) 1.4083 0.000058 -0.0001 1.4082 11. B(H 10,C 7) 1.0857 -0.000001 0.0000 1.0857 12. B(C 11,C 9) 1.3797 -0.000012 0.0000 1.3797 13. B(C 11,C 5) 1.4026 0.000020 -0.0000 1.4025 14. B(H 12,C 9) 1.0853 -0.000011 0.0000 1.0853 15. B(H 13,C 11) 1.0876 0.000013 -0.0000 1.0876 16. B(H 14,C 2) 1.0850 -0.000109 0.0001 1.0851 17. B(H 15,C 4) 1.0830 -0.000071 0.0001 1.0830 18. A(H 0,C 1,C 2) 126.32 -0.000096 0.01 126.33 19. A(C 2,C 1,C 3) 107.45 0.000136 -0.02 107.42 20. A(H 0,C 1,C 3) 126.22 -0.000040 0.00 126.22 21. A(C 4,C 2,H 14) 124.87 -0.000055 0.01 124.88 22. A(C 1,C 2,H 14) 124.99 0.000204 -0.03 124.96 23. A(C 1,C 2,C 4) 110.14 -0.000149 0.02 110.16 24. A(C 1,C 3,C 5) 107.49 -0.000083 0.01 107.50 25. A(C 5,C 3,C 6) 119.14 -0.000035 0.00 119.14 26. A(C 1,C 3,C 6) 133.37 0.000118 -0.02 133.35 27. A(C 2,C 4,C 5) 107.39 0.000002 -0.00 107.39 28. A(C 5,C 4,H 15) 126.44 0.000168 -0.03 126.41 29. A(C 2,C 4,H 15) 126.17 -0.000170 0.03 126.20 30. A(C 3,C 5,C 4) 107.54 0.000094 -0.01 107.52 31. A(C 4,C 5,C 11) 133.42 -0.000004 0.00 133.42 32. A(C 3,C 5,C 11) 119.04 -0.000090 0.01 119.06 33. A(C 7,C 6,H 8) 119.71 -0.000039 0.00 119.71 34. A(C 3,C 6,H 8) 120.02 -0.000046 0.00 120.02 35. A(C 3,C 6,C 7) 120.27 0.000085 -0.01 120.26 36. A(C 9,C 7,H 10) 119.54 0.000022 -0.00 119.54 37. A(C 6,C 7,H 10) 119.86 -0.000022 0.00 119.86 38. A(C 6,C 7,C 9) 120.60 -0.000000 0.00 120.60 39. A(C 11,C 9,H 12) 119.82 0.000036 -0.00 119.82 40. A(C 7,C 9,H 12) 119.52 0.000042 -0.01 119.51 41. A(C 7,C 9,C 11) 120.66 -0.000078 0.01 120.67 42. A(C 9,C 11,H 13) 119.79 0.000050 -0.01 119.78 43. A(C 5,C 11,H 13) 119.92 -0.000169 0.03 119.95 44. A(C 5,C 11,C 9) 120.29 0.000119 -0.02 120.27 45. D(H 14,C 2,C 1,H 0) -1.13 -0.000050 0.29 -0.84 46. D(C 4,C 2,C 1,H 0) 178.84 -0.000090 0.26 179.10 47. D(H 14,C 2,C 1,C 3) -179.80 -0.000054 0.08 -179.72 48. D(C 4,C 2,C 1,C 3) 0.17 -0.000093 0.04 0.22 49. D(C 6,C 3,C 1,H 0) 0.90 0.000041 -0.23 0.67 50. D(C 6,C 3,C 1,C 2) 179.58 0.000044 -0.03 179.55 51. D(C 5,C 3,C 1,C 2) -0.24 0.000051 0.01 -0.24 52. D(C 5,C 3,C 1,H 0) -178.92 0.000048 -0.20 -179.11 53. D(H 15,C 4,C 2,H 14) -0.27 0.000061 -0.17 -0.43 54. D(H 15,C 4,C 2,C 1) 179.76 0.000101 -0.13 179.63 55. D(C 5,C 4,C 2,C 1) -0.03 0.000099 -0.08 -0.10 56. D(C 5,C 4,C 2,H 14) 179.94 0.000059 -0.11 179.83 57. D(C 11,C 5,C 3,C 1) 179.88 -0.000037 0.04 179.92 58. D(C 4,C 5,C 3,C 6) -179.62 0.000014 -0.03 -179.65 59. D(C 4,C 5,C 3,C 1) 0.23 0.000009 -0.05 0.18 60. D(C 11,C 5,C 4,H 15) 0.51 -0.000010 0.03 0.54 61. D(C 11,C 5,C 4,C 2) -179.71 -0.000009 -0.02 -179.73 62. D(C 3,C 5,C 4,H 15) -179.91 -0.000065 0.13 -179.78 63. D(C 3,C 5,C 4,C 2) -0.12 -0.000065 0.08 -0.04 64. D(C 11,C 5,C 3,C 6) 0.03 -0.000031 0.06 0.10 65. D(H 8,C 6,C 3,C 5) 179.81 0.000043 -0.10 179.71 66. D(H 8,C 6,C 3,C 1) 0.00 0.000051 -0.06 -0.06 67. D(C 7,C 6,C 3,C 5) 0.12 0.000022 -0.05 0.07 68. D(C 7,C 6,C 3,C 1) -179.69 0.000030 -0.01 -179.70 69. D(H 10,C 7,C 6,H 8) 0.01 -0.000015 0.03 0.04 70. D(H 10,C 7,C 6,C 3) 179.70 0.000006 -0.02 179.68 71. D(C 9,C 7,C 6,H 8) -179.86 -0.000021 0.05 -179.81 72. D(C 9,C 7,C 6,C 3) -0.17 0.000000 0.00 -0.16 73. D(H 12,C 9,C 7,C 6) -179.78 -0.000021 0.03 -179.75 74. D(C 11,C 9,C 7,H 10) -179.80 -0.000020 0.05 -179.75 75. D(C 11,C 9,C 7,C 6) 0.07 -0.000014 0.03 0.09 76. D(H 12,C 9,C 7,H 10) 0.35 -0.000027 0.06 0.41 77. D(H 13,C 11,C 9,H 12) 0.18 0.000001 -0.00 0.18 78. D(C 5,C 11,C 9,H 12) 179.93 0.000012 -0.02 179.91 79. D(C 5,C 11,C 9,C 7) 0.08 0.000005 -0.01 0.07 80. D(H 13,C 11,C 5,C 4) -0.83 -0.000030 0.06 -0.77 81. D(H 13,C 11,C 5,C 3) 179.62 0.000029 -0.05 179.57 82. D(H 13,C 11,C 9,C 7) -179.67 -0.000006 0.01 -179.66 83. D(C 9,C 11,C 5,C 4) 179.41 -0.000041 0.08 179.49 84. D(C 9,C 11,C 5,C 3) -0.13 0.000018 -0.03 -0.16 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.063965 -0.856115 -0.631265 C 0.019960 0.181901 -0.334047 C 1.209679 0.886771 -0.105438 C -1.048482 1.079725 -0.131344 C 0.925194 2.214556 0.243853 C -0.477577 2.361236 0.235719 C -2.442354 0.953487 -0.221019 C -3.256733 2.037332 0.036020 H -2.885618 0.000190 -0.499759 C -2.702474 3.281323 0.394380 H -4.334726 1.933700 -0.040344 C -1.335519 3.440454 0.493326 H -3.359569 4.121049 0.596728 H -0.923239 4.406226 0.776547 H 2.206822 0.466836 -0.187763 H 1.650551 2.983189 0.480565 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.120876 -1.617823 -1.192918 1 C 6.0000 0 12.011 0.037719 0.343743 -0.631258 2 C 6.0000 0 12.011 2.285962 1.675755 -0.199248 3 C 6.0000 0 12.011 -1.981345 2.040385 -0.248205 4 C 6.0000 0 12.011 1.748363 4.184905 0.460816 5 C 6.0000 0 12.011 -0.902489 4.462089 0.445445 6 C 6.0000 0 12.011 -4.615381 1.801829 -0.417666 7 C 6.0000 0 12.011 -6.154333 3.850000 0.068069 8 H 1.0000 0 1.008 -5.453028 0.000359 -0.944407 9 C 6.0000 0 12.011 -5.106936 6.200803 0.745271 10 H 1.0000 0 1.008 -8.191445 3.654163 -0.076238 11 C 6.0000 0 12.011 -2.523765 6.501515 0.932252 12 H 1.0000 0 1.008 -6.348665 7.787653 1.127652 13 H 1.0000 0 1.008 -1.744669 8.326561 1.467461 14 H 1.0000 0 1.008 4.170289 0.882191 -0.354820 15 H 1.0000 0 1.008 3.119090 5.637410 0.908136 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.082986115561 0.00000000 0.00000000 C 2 1 0 1.401619080729 126.33859584 0.00000000 C 2 1 3 1.410229166914 126.22445941 178.67317216 C 3 2 1 1.402123009588 110.16009791 179.09444654 C 5 3 2 1.410441965116 107.38780134 359.89526061 C 4 2 1 1.402446561239 133.35428867 0.67011165 C 7 4 2 1.379855833362 120.26290087 180.30111993 H 7 4 2 1.087636809597 120.02235215 359.94100241 C 8 7 4 1.408239745483 120.59578695 359.83602212 H 8 7 4 1.085651992781 119.86417994 179.68237947 C 10 8 7 1.379738591712 120.66830397 0.09451320 H 10 8 7 1.085291186742 119.51410672 180.25252690 H 12 10 8 1.087614729161 119.77819576 180.33646091 H 3 2 1 1.085088610678 124.96127278 359.16128778 H 5 3 2 1.083038078114 126.20187881 179.63021713 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.046547165249 0.00000000 0.00000000 C 2 1 0 2.648676206657 126.33859584 0.00000000 C 2 1 3 2.664946911535 126.22445941 178.67317216 C 3 2 1 2.649628494190 110.16009791 179.09444654 C 5 3 2 2.665349041858 107.38780134 359.89526061 C 4 2 1 2.650239918202 133.35428867 0.67011165 C 7 4 2 2.607549629349 120.26290087 180.30111993 H 7 4 2 2.055335703310 120.02235215 359.94100241 C 8 7 4 2.661187449866 120.59578695 359.83602212 H 8 7 4 2.051584943101 119.86417994 179.68237947 C 10 8 7 2.607328074738 120.66830397 0.09451320 H 10 8 7 2.050903118500 119.51410672 180.25252690 H 12 10 8 2.055293977333 119.77819576 180.33646091 H 3 2 1 2.050520305219 124.96127278 359.16128778 H 5 3 2 2.046645360243 126.20187881 179.63021713 ************************************************************ * 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 ... 7.772e-06 Time for diagonalization ... 0.017 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.025 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18917 ( 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 ... 18917 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 82.05 (64.61%) Average number of basis functions per batch ... 215.90 (67.26%) Average number of large shells per batch ... 64.03 (78.03%) Average number of large basis fcns per batch ... 165.56 (76.69%) Maximum spatial batch extension ... 15.62, 14.88, 14.78 au Average spatial batch extension ... 0.45, 0.44, 0.56 au Time for grid setup = 0.061 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6981 ( 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 ... 6981 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 436 Average number of shells per batch ... 86.50 (68.11%) Average number of basis functions per batch ... 229.00 (71.34%) Average number of large shells per batch ... 69.00 (79.77%) Average number of large basis fcns per batch ... 180.62 (78.88%) Maximum spatial batch extension ... 10.65, 14.08, 26.67 au Average spatial batch extension ... 0.61, 0.74, 1.26 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8773 ( 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 ... 8773 Total number of batches ... 145 Average number of points per batch ... 60 Average number of grid points per atom ... 548 Average number of shells per batch ... 87.10 (68.58%) Average number of basis functions per batch ... 230.40 (71.78%) Average number of large shells per batch ... 69.15 (79.39%) Average number of large basis fcns per batch ... 180.15 (78.19%) Maximum spatial batch extension ... 11.74, 15.25, 29.06 au Average spatial batch extension ... 0.58, 0.76, 1.07 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16577 ( 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 ... 16577 Total number of batches ... 267 Average number of points per batch ... 62 Average number of grid points per atom ... 1036 Average number of shells per batch ... 83.14 (65.47%) Average number of basis functions per batch ... 217.71 (67.82%) Average number of large shells per batch ... 65.37 (78.63%) Average number of large basis fcns per batch ... 169.03 (77.64%) Maximum spatial batch extension ... 14.90, 14.04, 14.62 au Average spatial batch extension ... 0.48, 0.47, 0.59 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 = 0.238 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 ... 517 GEPOL Volume ... 1016.1721 GEPOL Surface-area ... 561.1762 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 -346.61620434 -346.6162043397 0.000150 0.000150 0.000248 0.000005 *** Restarting incremental Fock matrix formation *** 1 -346.61620471 -0.0000003753 0.000136 0.000255 0.002239 0.000041 2 -346.61620639 -0.0000016770 0.000010 0.000042 0.000095 0.000002 3 -346.61620640 -0.0000000049 0.000018 0.000036 0.000024 0.000000 4 -346.61620641 -0.0000000121 0.000005 0.000016 0.000027 0.000001 5 -346.61620641 -0.0000000011 0.000003 0.000006 0.000007 0.000000 **** Energy 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) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72596 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72596 Total number of batches ... 1142 Average number of points per batch ... 63 Average number of grid points per atom ... 4537 Average number of shells per batch ... 76.11 (59.93%) Average number of basis functions per batch ... 198.69 (61.90%) Average number of large shells per batch ... 58.85 (77.32%) Average number of large basis fcns per batch ... 150.39 (75.69%) Maximum spatial batch extension ... 18.34, 27.52, 35.27 au Average spatial batch extension ... 0.31, 0.35, 0.41 au Final grid set up in 0.4 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.000399567 Integrated number of electrons ... 61.999987883 Previous integrated no of electrons ... 62.002529750 Old exchange energy = -5.735893284 Eh New exchange energy = -5.735875998 Eh Exchange energy change after final integration = 0.000017286 Eh Total energy after final integration = -346.615789555 Eh Final COS-X integration done in = 3.668 sec Total Energy : -346.61578956 Eh -9431.89514 eV Last Energy change ... 2.1576e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 22 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.615789555149 ------------------------- -------------------- ************************************************************ * 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 ... 321 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 : 0.000081102 0.000017588 -0.000191614 2 C : 0.000062110 0.000186146 -0.000118290 3 C : 0.000255611 -0.000365197 -0.000166716 4 C : -0.000227996 -0.000200041 -0.000061956 5 C : -0.000169886 0.000301659 0.000242171 6 C : 0.000293487 0.000047456 0.000105790 7 C : 0.000169742 0.000112057 -0.000059334 8 C : 0.000028666 -0.000009324 -0.000035137 9 H : 0.000059732 0.000021250 -0.000120408 10 C : 0.000064965 0.000030784 0.000125175 11 H : 0.000065013 -0.000013905 -0.000021952 12 C : -0.000126099 -0.000079184 0.000068092 13 H : 0.000059674 -0.000039660 0.000120832 14 H : 0.000123099 -0.000079113 0.000197119 15 H : 0.000063100 0.000095676 0.000035551 16 H : 0.000134329 -0.000122702 0.000043749 Difference to translation invariance: : 0.0009366482 -0.0000965103 0.0001630729 Norm of the cartesian gradient ... 0.0009716159 RMS gradient ... 0.0001402407 MAX gradient ... 0.0003651971 ------- TIMINGS ------- Total SCF gradient time ... 7.461 sec One electron gradient .... 0.064 sec ( 0.9%) Prescreening matrices .... 0.134 sec ( 1.8%) RI-J Coulomb gradient .... 0.734 sec ( 9.8%) COSX gradient .... 3.733 sec ( 50.0%) XC gradient .... 1.941 sec ( 26.0%) CPCM gradient .... 0.472 sec ( 6.3%) A-Matrix (El+Nuc) .... 0.009 sec ( 0.1%) Potential .... 0.463 sec ( 6.2%) ------------------------------------------------------------------------------ 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 .... 84 Current Energy .... -346.615789555 Eh Current gradient norm .... 0.000971616 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 .... 0.999972860 Lowest eigenvalues of augmented Hessian: -0.000001525 0.009141722 0.016416304 0.018558589 0.022374733 Length of the computed step .... 0.007367589 The final length of the internal step .... 0.007367589 Converting the step to cartesian space: Initial RMS(Int)= 0.0008038698 Transforming coordinates: Iter 0: RMS(Cart)= 0.0010154332 RMS(Int)= 0.6853697430 Iter 1: RMS(Cart)= 0.0000007582 RMS(Int)= 0.0000004538 Iter 2: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000007 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000044282 0.0000050000 YES RMS gradient 0.0000496651 0.0001000000 YES MAX gradient 0.0002111042 0.0003000000 YES RMS step 0.0008038698 0.0020000000 YES MAX step 0.0035324078 0.0040000000 YES ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.04 Max(Dihed) 0.20 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) 1.0830 0.000029 -0.0001 1.0829 2. B(C 2,C 1) 1.4016 0.000033 -0.0000 1.4016 3. B(C 3,C 1) 1.4102 0.000065 -0.0001 1.4101 4. B(C 4,C 2) 1.4021 0.000211 -0.0004 1.4017 5. B(C 5,C 4) 1.4104 -0.000050 0.0002 1.4106 6. B(C 5,C 3) 1.4502 0.000129 -0.0002 1.4499 7. B(C 6,C 3) 1.4024 -0.000082 0.0001 1.4026 8. B(C 7,C 6) 1.3799 0.000012 -0.0000 1.3798 9. B(H 8,C 6) 1.0876 0.000009 -0.0000 1.0876 10. B(C 9,C 7) 1.4082 0.000021 -0.0000 1.4082 11. B(H 10,C 7) 1.0857 -0.000003 0.0000 1.0857 12. B(C 11,C 9) 1.3797 -0.000023 0.0000 1.3798 13. B(C 11,C 5) 1.4025 0.000025 -0.0000 1.4025 14. B(H 12,C 9) 1.0853 -0.000006 0.0000 1.0853 15. B(H 13,C 11) 1.0876 0.000008 -0.0000 1.0876 16. B(H 14,C 2) 1.0851 -0.000037 0.0001 1.0852 17. B(H 15,C 4) 1.0830 -0.000025 0.0001 1.0831 18. A(H 0,C 1,C 2) 126.34 -0.000058 0.03 126.36 19. A(C 2,C 1,C 3) 107.43 0.000079 -0.02 107.41 20. A(H 0,C 1,C 3) 126.22 -0.000021 0.01 126.24 21. A(C 4,C 2,H 14) 124.88 -0.000064 0.02 124.90 22. A(C 1,C 2,H 14) 124.96 0.000137 -0.04 124.92 23. A(C 1,C 2,C 4) 110.16 -0.000073 0.02 110.18 24. A(C 1,C 3,C 5) 107.50 -0.000065 0.02 107.52 25. A(C 5,C 3,C 6) 119.14 -0.000021 0.01 119.15 26. A(C 1,C 3,C 6) 133.35 0.000085 -0.02 133.33 27. A(C 2,C 4,C 5) 107.39 0.000012 -0.00 107.38 28. A(C 5,C 4,H 15) 126.41 0.000124 -0.04 126.37 29. A(C 2,C 4,H 15) 126.20 -0.000136 0.04 126.24 30. A(C 3,C 5,C 4) 107.52 0.000047 -0.01 107.51 31. A(C 4,C 5,C 11) 133.42 0.000013 -0.00 133.42 32. A(C 3,C 5,C 11) 119.06 -0.000061 0.01 119.07 33. A(C 7,C 6,H 8) 119.71 -0.000028 0.01 119.72 34. A(C 3,C 6,H 8) 120.02 -0.000028 0.01 120.03 35. A(C 3,C 6,C 7) 120.26 0.000056 -0.01 120.25 36. A(C 9,C 7,H 10) 119.54 0.000021 -0.01 119.53 37. A(C 6,C 7,H 10) 119.86 -0.000015 0.00 119.87 38. A(C 6,C 7,C 9) 120.60 -0.000006 0.00 120.60 39. A(C 11,C 9,H 12) 119.82 0.000018 -0.01 119.81 40. A(C 7,C 9,H 12) 119.51 0.000022 -0.01 119.51 41. A(C 7,C 9,C 11) 120.67 -0.000040 0.01 120.68 42. A(C 9,C 11,H 13) 119.78 0.000041 -0.01 119.77 43. A(C 5,C 11,H 13) 119.95 -0.000112 0.03 119.98 44. A(C 5,C 11,C 9) 120.27 0.000071 -0.02 120.25 45. D(H 14,C 2,C 1,H 0) -0.84 -0.000011 0.09 -0.75 46. D(C 4,C 2,C 1,H 0) 179.09 -0.000007 0.02 179.12 47. D(H 14,C 2,C 1,C 3) -179.72 -0.000024 0.09 -179.63 48. D(C 4,C 2,C 1,C 3) 0.22 -0.000020 0.03 0.24 49. D(C 6,C 3,C 1,H 0) 0.67 -0.000000 -0.01 0.66 50. D(C 6,C 3,C 1,C 2) 179.55 0.000012 -0.02 179.53 51. D(C 5,C 3,C 1,C 2) -0.24 0.000024 -0.05 -0.29 52. D(C 5,C 3,C 1,H 0) -179.12 0.000011 -0.05 -179.17 53. D(H 15,C 4,C 2,H 14) -0.44 0.000038 -0.20 -0.64 54. D(H 15,C 4,C 2,C 1) 179.63 0.000034 -0.14 179.49 55. D(C 5,C 4,C 2,C 1) -0.10 0.000009 0.01 -0.10 56. D(C 5,C 4,C 2,H 14) 179.83 0.000012 -0.05 179.77 57. D(C 11,C 5,C 3,C 1) 179.92 -0.000024 0.10 180.01 58. D(C 4,C 5,C 3,C 6) -179.65 -0.000010 0.03 -179.62 59. D(C 4,C 5,C 3,C 1) 0.18 -0.000019 0.06 0.24 60. D(C 11,C 5,C 4,H 15) 0.53 -0.000012 0.06 0.59 61. D(C 11,C 5,C 4,C 2) -179.73 0.000013 -0.09 -179.82 62. D(C 3,C 5,C 4,H 15) -179.78 -0.000019 0.10 -179.68 63. D(C 3,C 5,C 4,C 2) -0.05 0.000006 -0.04 -0.09 64. D(C 11,C 5,C 3,C 6) 0.09 -0.000015 0.06 0.16 65. D(H 8,C 6,C 3,C 5) 179.71 0.000016 -0.07 179.64 66. D(H 8,C 6,C 3,C 1) -0.06 0.000028 -0.11 -0.17 67. D(C 7,C 6,C 3,C 5) 0.07 0.000011 -0.05 0.02 68. D(C 7,C 6,C 3,C 1) -179.70 0.000024 -0.08 -179.78 69. D(H 10,C 7,C 6,H 8) 0.04 -0.000002 0.01 0.05 70. D(H 10,C 7,C 6,C 3) 179.68 0.000003 -0.02 179.67 71. D(C 9,C 7,C 6,H 8) -179.80 -0.000005 0.03 -179.78 72. D(C 9,C 7,C 6,C 3) -0.16 -0.000001 0.00 -0.16 73. D(H 12,C 9,C 7,C 6) -179.75 -0.000008 0.03 -179.71 74. D(C 11,C 9,C 7,H 10) -179.75 -0.000009 0.04 -179.71 75. D(C 11,C 9,C 7,C 6) 0.09 -0.000005 0.03 0.12 76. D(H 12,C 9,C 7,H 10) 0.41 -0.000011 0.05 0.45 77. D(H 13,C 11,C 9,H 12) 0.18 0.000008 -0.03 0.15 78. D(C 5,C 11,C 9,H 12) 179.91 0.000003 -0.01 179.90 79. D(C 5,C 11,C 9,C 7) 0.07 0.000001 -0.01 0.07 80. D(H 13,C 11,C 5,C 4) -0.77 -0.000003 0.02 -0.75 81. D(H 13,C 11,C 5,C 3) 179.57 0.000004 -0.03 179.55 82. D(H 13,C 11,C 9,C 7) -179.66 0.000006 -0.02 -179.68 83. D(C 9,C 11,C 5,C 4) 179.50 0.000002 0.01 179.50 84. D(C 9,C 11,C 5,C 3) -0.16 0.000009 -0.04 -0.20 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 11 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.064233 -0.856658 -0.629065 C 0.019866 0.181643 -0.333139 C 1.209464 0.886944 -0.105348 C -1.048269 1.079970 -0.131584 C 0.925365 2.214688 0.242735 C -0.477575 2.361452 0.235020 C -2.442238 0.953515 -0.221526 C -3.256562 2.037286 0.035888 H -2.885393 0.000437 -0.501094 C -2.702320 3.281084 0.394781 H -4.334560 1.933889 -0.040823 C -1.335355 3.440558 0.493456 H -3.359540 4.120541 0.597925 H -0.923507 4.406446 0.776822 H 2.206500 0.466670 -0.188612 H 1.650307 2.983397 0.480724 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.121382 -1.618848 -1.188760 1 C 6.0000 0 12.011 0.037541 0.343255 -0.629541 2 C 6.0000 0 12.011 2.285556 1.676081 -0.199080 3 C 6.0000 0 12.011 -1.980942 2.040847 -0.248658 4 C 6.0000 0 12.011 1.748687 4.185153 0.458702 5 C 6.0000 0 12.011 -0.902486 4.462498 0.444124 6 C 6.0000 0 12.011 -4.615161 1.801882 -0.418623 7 C 6.0000 0 12.011 -6.154010 3.849912 0.067819 8 H 1.0000 0 1.008 -5.452602 0.000826 -0.946930 9 C 6.0000 0 12.011 -5.106645 6.200350 0.746028 10 H 1.0000 0 1.008 -8.191132 3.654520 -0.077144 11 C 6.0000 0 12.011 -2.523454 6.501713 0.932497 12 H 1.0000 0 1.008 -6.348611 7.786693 1.129914 13 H 1.0000 0 1.008 -1.745176 8.326977 1.467981 14 H 1.0000 0 1.008 4.169680 0.881878 -0.356424 15 H 1.0000 0 1.008 3.118627 5.637802 0.908436 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.082918452443 0.00000000 0.00000000 C 2 1 0 1.401599968262 126.35616795 0.00000000 C 2 1 3 1.410151916101 126.23012715 178.66717621 C 3 2 1 1.401705055662 110.18141680 179.11696687 C 5 3 2 1.410616833262 107.38392798 359.90509545 C 4 2 1 1.402579363105 133.33085580 0.65736110 C 7 4 2 1.379835150687 120.24909420 180.21591802 H 7 4 2 1.087612524494 120.02943902 359.83091261 C 8 7 4 1.408197990294 120.59777796 359.83706986 H 8 7 4 1.085659496735 119.86845067 179.66776443 C 10 8 7 1.379769459418 120.68004734 0.12048642 H 10 8 7 1.085308054287 119.50765443 180.28598758 H 12 10 8 1.087591044636 119.76504326 180.31708342 H 3 2 1 1.085192397399 124.92057407 359.24780857 H 5 3 2 1.083094014345 126.24155958 179.49305503 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.046419300486 0.00000000 0.00000000 C 2 1 0 2.648640089327 126.35616795 0.00000000 C 2 1 3 2.664800928655 126.23012715 178.66717621 C 3 2 1 2.648838675733 110.18141680 179.11696687 C 5 3 2 2.665679494764 107.38392798 359.90509545 C 4 2 1 2.650490877358 133.33085580 0.65736110 C 7 4 2 2.607510544757 120.24909420 180.21591802 H 7 4 2 2.055289811117 120.02943902 359.83091261 C 8 7 4 2.661108543994 120.59777796 359.83706986 H 8 7 4 2.051599123520 119.86845067 179.66776443 C 10 8 7 2.607386406249 120.68004734 0.12048642 H 10 8 7 2.050934993542 119.50765443 180.28598758 H 12 10 8 2.055249220067 119.76504326 180.31708342 H 3 2 1 2.050716433697 124.92057407 359.24780857 H 5 3 2 2.046751064402 126.24155958 179.49305503 --------------------- 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 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9C basis set group => 2 Atom 10H basis set group => 1 Atom 11C basis set group => 2 Atom 12H basis set group => 1 Atom 13H basis set group => 1 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 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8H basis set group => 1 Atom 9C basis set group => 2 Atom 10H basis set group => 1 Atom 11C basis set group => 2 Atom 12H basis set group => 1 Atom 13H basis set group => 1 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 ... 222 # of primitive gaussian functions ... 470 # of contracted shells ... 127 # of contracted basis functions ... 321 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 272 # of primitive gaussian functions ... 742 # of contracted shells ... 170 # of contracted aux-basis functions ... 518 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.61 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) 7533 of 8128 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 ( 0.004 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.290 sec ( 0.005 min) One electron matrix time ... 0.046 sec ( 0.001 min) = 15.8% Schwartz matrix evaluation time ... 0.207 sec ( 0.003 min) = 71.4% Two index repulsion integral time ... 0.006 sec ( 0.000 min) = 2.2% Cholesky decomposition of V ... 0.005 sec ( 0.000 min) = 1.6% 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 .... 518 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... Indide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 62 Basis Dimension Dim .... 321 Nuclear Repulsion ENuc .... 385.2882502783 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 ... 7.772e-06 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.026 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: Indide.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 ( 0.1 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) ... 20462 ( 0.0 sec) # of grid points (after weights+screening) ... 18917 ( 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 ... 18917 Total number of batches ... 301 Average number of points per batch ... 62 Average number of grid points per atom ... 1182 Average number of shells per batch ... 82.49 (64.95%) Average number of basis functions per batch ... 216.64 (67.49%) Average number of large shells per batch ... 64.51 (78.21%) Average number of large basis fcns per batch ... 166.92 (77.05%) Maximum spatial batch extension ... 15.62, 14.88, 14.79 au Average spatial batch extension ... 0.45, 0.45, 0.55 au Time for grid setup = 0.076 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) ... 7460 ( 0.0 sec) # of grid points (after weights+screening) ... 6980 ( 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 ... 6980 Total number of batches ... 116 Average number of points per batch ... 60 Average number of grid points per atom ... 436 Average number of shells per batch ... 86.50 (68.11%) Average number of basis functions per batch ... 229.00 (71.34%) Average number of large shells per batch ... 69.00 (79.77%) Average number of large basis fcns per batch ... 180.62 (78.88%) Maximum spatial batch extension ... 10.65, 14.08, 26.67 au Average spatial batch extension ... 0.61, 0.74, 1.26 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) ... 9406 ( 0.0 sec) # of grid points (after weights+screening) ... 8773 ( 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 ... 8773 Total number of batches ... 145 Average number of points per batch ... 60 Average number of grid points per atom ... 548 Average number of shells per batch ... 87.15 (68.62%) Average number of basis functions per batch ... 230.45 (71.79%) Average number of large shells per batch ... 69.15 (79.35%) Average number of large basis fcns per batch ... 180.15 (78.17%) Maximum spatial batch extension ... 11.74, 15.25, 29.06 au Average spatial batch extension ... 0.58, 0.76, 1.07 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) ... 17888 ( 0.0 sec) # of grid points (after weights+screening) ... 16576 ( 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 ... 16576 Total number of batches ... 266 Average number of points per batch ... 62 Average number of grid points per atom ... 1036 Average number of shells per batch ... 83.11 (65.44%) Average number of basis functions per batch ... 217.69 (67.81%) Average number of large shells per batch ... 65.37 (78.65%) Average number of large basis fcns per batch ... 169.03 (77.65%) Maximum spatial batch extension ... 14.90, 14.04, 14.62 au Average spatial batch extension ... 0.48, 0.47, 0.59 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 = 0.294 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 ... 517 GEPOL Volume ... 1016.2884 GEPOL Surface-area ... 561.2732 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 -346.61621028 -346.6162102799 0.000192 0.000192 0.000219 0.000004 *** Restarting incremental Fock matrix formation *** 1 -346.61621060 -0.0000003191 0.000173 0.000263 0.001981 0.000035 2 -346.61621202 -0.0000014179 0.000013 0.000064 0.000098 0.000002 3 -346.61621201 0.0000000047 0.000026 0.000057 0.000033 0.000001 4 -346.61621203 -0.0000000195 0.000005 0.000017 0.000021 0.000000 5 -346.61621203 0.0000000001 0.000004 0.000008 0.000006 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) ... 79666 ( 0.0 sec) # of grid points (after weights+screening) ... 72595 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 72595 Total number of batches ... 1142 Average number of points per batch ... 63 Average number of grid points per atom ... 4537 Average number of shells per batch ... 76.06 (59.89%) Average number of basis functions per batch ... 198.57 (61.86%) Average number of large shells per batch ... 58.80 (77.31%) Average number of large basis fcns per batch ... 150.28 (75.68%) Maximum spatial batch extension ... 18.34, 27.52, 35.28 au Average spatial batch extension ... 0.31, 0.35, 0.41 au Final grid set up in 0.4 sec Final integration ... done ( 0.6 sec) Change in XC energy ... 0.000402411 Integrated number of electrons ... 61.999987733 Previous integrated no of electrons ... 62.002539620 Old exchange energy = -5.735925608 Eh New exchange energy = -5.735908232 Eh Exchange energy change after final integration = 0.000017376 Eh Total energy after final integration = -346.615792239 Eh Final COS-X integration done in = 3.680 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -346.61579224 Eh -9431.89522 eV Components: Nuclear Repulsion : 385.28825028 Eh 10484.22630 eV Electronic Energy : -731.90404252 Eh -19916.12151 eV One Electron Energy: -1242.97383956 Eh -33823.03770 eV Two Electron Energy: 511.06979704 Eh 13906.91619 eV CPCM Dielectric : -0.08843686 Eh -2.40649 eV Virial components: Potential Energy : -691.66184845 Eh -18821.07574 eV Kinetic Energy : 345.04605621 Eh 9389.18053 eV Virial Ratio : 2.00454935 DFT components: N(Alpha) : 30.999993866636 electrons N(Beta) : 30.999993866636 electrons N(Total) : 61.999987733272 electrons E(X) : -42.828160507619 Eh E(C) : -2.438826087824 Eh E(XC) : -45.266986595443 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.96161049 Charge-correction : -0.00542305 Eh -0.14757 eV Free-energy (cav+disp) : 0.00379931 Eh 0.10338 eV Corrected G(solv) : -346.61741597 Eh -9431.93940 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.2926e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.5919e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.2104e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.2747e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Indide.gbw) **** **** DENSITY FILE WAS UPDATED (Indide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Indide.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 -10.004321 -272.2314 1 1.0000 -10.004219 -272.2286 2 1.0000 -10.000803 -272.1357 3 1.0000 -10.000270 -272.1212 4 1.0000 -9.993740 -271.9435 5 1.0000 -9.993451 -271.9356 6 1.0000 -9.990815 -271.8639 7 1.0000 -9.976681 -271.4793 8 1.0000 -9.976470 -271.4736 9 1.0000 -0.811668 -22.0866 10 1.0000 -0.754483 -20.5305 11 1.0000 -0.694747 -18.9050 12 1.0000 -0.645361 -17.5612 13 1.0000 -0.616545 -16.7770 14 1.0000 -0.548410 -14.9230 15 1.0000 -0.512412 -13.9434 16 1.0000 -0.494618 -13.4592 17 1.0000 -0.451367 -12.2823 18 1.0000 -0.416588 -11.3359 19 1.0000 -0.401440 -10.9237 20 1.0000 -0.370820 -10.0905 21 1.0000 -0.356901 -9.7118 22 1.0000 -0.345206 -9.3935 23 1.0000 -0.325288 -8.8515 24 1.0000 -0.315355 -8.5812 25 1.0000 -0.301651 -8.2084 26 1.0000 -0.278295 -7.5728 27 1.0000 -0.273390 -7.4393 28 1.0000 -0.234669 -6.3857 29 1.0000 -0.173540 -4.7223 30 1.0000 -0.139122 -3.7857 31 0.0000 0.000161 0.0044 32 0.0000 0.040603 1.1049 33 0.0000 0.063287 1.7221 34 0.0000 0.079608 2.1662 35 0.0000 0.081254 2.2110 36 0.0000 0.084799 2.3075 37 0.0000 0.097708 2.6588 38 0.0000 0.104504 2.8437 39 0.0000 0.126260 3.4357 40 0.0000 0.130090 3.5399 41 0.0000 0.136335 3.7099 42 0.0000 0.163288 4.4433 43 0.0000 0.175068 4.7638 44 0.0000 0.184988 5.0338 45 0.0000 0.195811 5.3283 46 0.0000 0.197502 5.3743 47 0.0000 0.201869 5.4931 48 0.0000 0.226141 6.1536 49 0.0000 0.231473 6.2987 50 0.0000 0.240130 6.5343 51 0.0000 0.250034 6.8038 52 0.0000 0.260470 7.0877 53 0.0000 0.273969 7.4551 54 0.0000 0.281870 7.6701 55 0.0000 0.283755 7.7214 56 0.0000 0.290867 7.9149 57 0.0000 0.297204 8.0873 58 0.0000 0.316899 8.6233 59 0.0000 0.340149 9.2559 60 0.0000 0.345170 9.3926 61 0.0000 0.365790 9.9537 62 0.0000 0.368172 10.0185 63 0.0000 0.369283 10.0487 64 0.0000 0.370952 10.0941 65 0.0000 0.376636 10.2488 66 0.0000 0.380614 10.3570 67 0.0000 0.397453 10.8153 68 0.0000 0.421091 11.4585 69 0.0000 0.422748 11.5036 70 0.0000 0.431000 11.7281 71 0.0000 0.448868 12.2143 72 0.0000 0.453498 12.3403 73 0.0000 0.454946 12.3797 74 0.0000 0.457205 12.4412 75 0.0000 0.461075 12.5465 76 0.0000 0.481813 13.1108 77 0.0000 0.504691 13.7333 78 0.0000 0.512255 13.9392 79 0.0000 0.514991 14.0136 80 0.0000 0.523774 14.2526 81 0.0000 0.568720 15.4757 82 0.0000 0.575947 15.6723 83 0.0000 0.586455 15.9583 84 0.0000 0.590399 16.0656 85 0.0000 0.629485 17.1292 86 0.0000 0.647382 17.6162 87 0.0000 0.671734 18.2788 88 0.0000 0.679139 18.4803 89 0.0000 0.696503 18.9528 90 0.0000 0.704340 19.1661 91 0.0000 0.716739 19.5035 92 0.0000 0.720161 19.5966 93 0.0000 0.723759 19.6945 94 0.0000 0.735544 20.0152 95 0.0000 0.759026 20.6542 96 0.0000 0.761676 20.7262 97 0.0000 0.791512 21.5381 98 0.0000 0.792910 21.5762 99 0.0000 0.810613 22.0579 100 0.0000 0.832704 22.6590 101 0.0000 0.836516 22.7627 102 0.0000 0.872812 23.7504 103 0.0000 0.887088 24.1389 104 0.0000 0.894164 24.3315 105 0.0000 0.930629 25.3237 106 0.0000 0.951032 25.8789 107 0.0000 0.964304 26.2401 108 0.0000 0.995409 27.0865 109 0.0000 1.006039 27.3757 110 0.0000 1.017629 27.6911 111 0.0000 1.019235 27.7348 112 0.0000 1.030187 28.0328 113 0.0000 1.046963 28.4893 114 0.0000 1.077452 29.3190 115 0.0000 1.105360 30.0784 116 0.0000 1.129167 30.7262 117 0.0000 1.170224 31.8434 118 0.0000 1.176355 32.0102 119 0.0000 1.177515 32.0418 120 0.0000 1.190208 32.3872 121 0.0000 1.228219 33.4215 122 0.0000 1.237225 33.6666 123 0.0000 1.242103 33.7994 124 0.0000 1.249654 34.0048 125 0.0000 1.262917 34.3657 126 0.0000 1.280889 34.8548 127 0.0000 1.288856 35.0716 128 0.0000 1.311851 35.6973 129 0.0000 1.321720 35.9658 130 0.0000 1.339920 36.4611 131 0.0000 1.352834 36.8125 132 0.0000 1.399505 38.0825 133 0.0000 1.400036 38.0969 134 0.0000 1.428767 38.8787 135 0.0000 1.461131 39.7594 136 0.0000 1.469278 39.9811 137 0.0000 1.485178 40.4138 138 0.0000 1.487294 40.4713 139 0.0000 1.517011 41.2800 140 0.0000 1.520757 41.3819 141 0.0000 1.535669 41.7877 142 0.0000 1.537000 41.8239 143 0.0000 1.565643 42.6033 144 0.0000 1.588092 43.2142 145 0.0000 1.603956 43.6459 146 0.0000 1.619829 44.0778 147 0.0000 1.660253 45.1778 148 0.0000 1.663468 45.2653 149 0.0000 1.674999 45.5790 150 0.0000 1.684289 45.8318 151 0.0000 1.712036 46.5869 152 0.0000 1.723803 46.9071 153 0.0000 1.726875 46.9907 154 0.0000 1.765513 48.0420 155 0.0000 1.819626 49.5145 156 0.0000 1.821365 49.5618 157 0.0000 1.855770 50.4981 158 0.0000 1.861689 50.6591 159 0.0000 1.867616 50.8204 160 0.0000 1.932485 52.5856 161 0.0000 1.951682 53.1080 162 0.0000 2.007672 54.6315 163 0.0000 2.010100 54.6976 164 0.0000 2.046986 55.7013 165 0.0000 2.057575 55.9895 166 0.0000 2.060755 56.0760 167 0.0000 2.069428 56.3120 168 0.0000 2.112995 57.4975 169 0.0000 2.120678 57.7066 170 0.0000 2.147009 58.4231 171 0.0000 2.156537 58.6824 172 0.0000 2.182443 59.3873 173 0.0000 2.201292 59.9002 174 0.0000 2.204978 60.0005 175 0.0000 2.247795 61.1656 176 0.0000 2.296976 62.5039 177 0.0000 2.315400 63.0052 178 0.0000 2.330222 63.4086 179 0.0000 2.410806 65.6014 180 0.0000 2.414567 65.7037 181 0.0000 2.436564 66.3023 182 0.0000 2.458902 66.9101 183 0.0000 2.462691 67.0132 184 0.0000 2.503306 68.1184 185 0.0000 2.515619 68.4535 186 0.0000 2.522208 68.6328 187 0.0000 2.542319 69.1800 188 0.0000 2.560501 69.6748 189 0.0000 2.583762 70.3077 190 0.0000 2.603134 70.8349 191 0.0000 2.620407 71.3049 192 0.0000 2.644842 71.9698 193 0.0000 2.663206 72.4695 194 0.0000 2.672011 72.7091 195 0.0000 2.677728 72.8647 196 0.0000 2.686383 73.1002 197 0.0000 2.698084 73.4186 198 0.0000 2.717340 73.9426 199 0.0000 2.719272 73.9951 200 0.0000 2.752901 74.9102 201 0.0000 2.760245 75.1101 202 0.0000 2.780926 75.6728 203 0.0000 2.785145 75.7877 204 0.0000 2.797773 76.1313 205 0.0000 2.815097 76.6027 206 0.0000 2.836469 77.1843 207 0.0000 2.844799 77.4109 208 0.0000 2.878321 78.3231 209 0.0000 2.889832 78.6363 210 0.0000 2.894884 78.7738 211 0.0000 2.899536 78.9004 212 0.0000 2.916441 79.3604 213 0.0000 2.923064 79.5406 214 0.0000 2.940334 80.0105 215 0.0000 2.965602 80.6981 216 0.0000 2.968907 80.7881 217 0.0000 2.984385 81.2093 218 0.0000 3.008844 81.8748 219 0.0000 3.030685 82.4691 220 0.0000 3.035139 82.5903 221 0.0000 3.041775 82.7709 222 0.0000 3.086587 83.9903 223 0.0000 3.090326 84.0920 224 0.0000 3.119690 84.8911 225 0.0000 3.149171 85.6933 226 0.0000 3.151537 85.7577 227 0.0000 3.167295 86.1865 228 0.0000 3.169497 86.2464 229 0.0000 3.178823 86.5002 230 0.0000 3.191317 86.8401 231 0.0000 3.201416 87.1150 232 0.0000 3.220411 87.6318 233 0.0000 3.238876 88.1343 234 0.0000 3.242684 88.2379 235 0.0000 3.270618 88.9981 236 0.0000 3.295579 89.6773 237 0.0000 3.314945 90.2042 238 0.0000 3.326769 90.5260 239 0.0000 3.335875 90.7738 240 0.0000 3.338880 90.8555 241 0.0000 3.360359 91.4400 242 0.0000 3.369679 91.6936 243 0.0000 3.374596 91.8274 244 0.0000 3.400634 92.5359 245 0.0000 3.411527 92.8324 246 0.0000 3.420273 93.0703 247 0.0000 3.428984 93.3074 248 0.0000 3.462916 94.2307 249 0.0000 3.470577 94.4392 250 0.0000 3.489766 94.9614 251 0.0000 3.522174 95.8432 252 0.0000 3.524058 95.8945 253 0.0000 3.558286 96.8259 254 0.0000 3.562957 96.9530 255 0.0000 3.569328 97.1263 256 0.0000 3.594974 97.8242 257 0.0000 3.608975 98.2052 258 0.0000 3.635735 98.9334 259 0.0000 3.647401 99.2508 260 0.0000 3.726227 101.3958 261 0.0000 3.760293 102.3228 262 0.0000 3.769215 102.5656 263 0.0000 3.833196 104.3066 264 0.0000 3.839164 104.4690 265 0.0000 3.863671 105.1358 266 0.0000 3.888403 105.8088 267 0.0000 3.926002 106.8320 268 0.0000 3.937858 107.1546 269 0.0000 3.961356 107.7940 270 0.0000 3.979166 108.2786 271 0.0000 4.035696 109.8169 272 0.0000 4.050038 110.2071 273 0.0000 4.087209 111.2186 274 0.0000 4.111394 111.8767 275 0.0000 4.125102 112.2497 276 0.0000 4.151873 112.9782 277 0.0000 4.166004 113.3627 278 0.0000 4.213156 114.6458 279 0.0000 4.217895 114.7747 280 0.0000 4.223303 114.9219 281 0.0000 4.250765 115.6692 282 0.0000 4.275176 116.3334 283 0.0000 4.287617 116.6720 284 0.0000 4.316738 117.4644 285 0.0000 4.360013 118.6420 286 0.0000 4.404585 119.8548 287 0.0000 4.443116 120.9033 288 0.0000 4.451503 121.1315 289 0.0000 4.457040 121.2822 290 0.0000 4.617073 125.6369 291 0.0000 4.643816 126.3647 292 0.0000 4.686623 127.5295 293 0.0000 4.696121 127.7879 294 0.0000 4.702738 127.9680 295 0.0000 4.759837 129.5218 296 0.0000 4.760485 129.5394 297 0.0000 4.776428 129.9732 298 0.0000 4.858972 132.2194 299 0.0000 4.896519 133.2411 300 0.0000 4.934525 134.2752 301 0.0000 4.973022 135.3228 302 0.0000 5.044182 137.2592 303 0.0000 5.079591 138.2227 304 0.0000 5.169345 140.6650 305 0.0000 5.210964 141.7976 306 0.0000 5.315253 144.6354 307 0.0000 5.452324 148.3653 308 0.0000 5.505350 149.8082 309 0.0000 5.511984 149.9887 310 0.0000 5.633525 153.2960 311 0.0000 5.867220 159.6552 312 0.0000 21.911278 596.2362 313 0.0000 22.440998 610.6506 314 0.0000 22.579125 614.4092 315 0.0000 22.634770 615.9234 316 0.0000 22.718114 618.1913 317 0.0000 22.730768 618.5356 318 0.0000 22.925130 623.8245 319 0.0000 22.961877 624.8244 320 0.0000 23.586215 641.8136 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.004321 -272.2314 1 1.0000 -10.004219 -272.2286 2 1.0000 -10.000803 -272.1357 3 1.0000 -10.000270 -272.1212 4 1.0000 -9.993740 -271.9435 5 1.0000 -9.993451 -271.9356 6 1.0000 -9.990815 -271.8639 7 1.0000 -9.976681 -271.4793 8 1.0000 -9.976470 -271.4736 9 1.0000 -0.811668 -22.0866 10 1.0000 -0.754483 -20.5305 11 1.0000 -0.694747 -18.9050 12 1.0000 -0.645361 -17.5612 13 1.0000 -0.616545 -16.7770 14 1.0000 -0.548410 -14.9230 15 1.0000 -0.512412 -13.9434 16 1.0000 -0.494618 -13.4592 17 1.0000 -0.451367 -12.2823 18 1.0000 -0.416588 -11.3359 19 1.0000 -0.401440 -10.9237 20 1.0000 -0.370820 -10.0905 21 1.0000 -0.356901 -9.7118 22 1.0000 -0.345206 -9.3935 23 1.0000 -0.325288 -8.8515 24 1.0000 -0.315355 -8.5812 25 1.0000 -0.301651 -8.2084 26 1.0000 -0.278295 -7.5728 27 1.0000 -0.273390 -7.4393 28 1.0000 -0.234669 -6.3857 29 1.0000 -0.173540 -4.7223 30 1.0000 -0.139122 -3.7857 31 0.0000 0.000161 0.0044 32 0.0000 0.040603 1.1049 33 0.0000 0.063287 1.7221 34 0.0000 0.079608 2.1662 35 0.0000 0.081254 2.2110 36 0.0000 0.084799 2.3075 37 0.0000 0.097708 2.6588 38 0.0000 0.104504 2.8437 39 0.0000 0.126260 3.4357 40 0.0000 0.130090 3.5399 41 0.0000 0.136335 3.7099 42 0.0000 0.163288 4.4433 43 0.0000 0.175068 4.7638 44 0.0000 0.184988 5.0338 45 0.0000 0.195811 5.3283 46 0.0000 0.197502 5.3743 47 0.0000 0.201869 5.4931 48 0.0000 0.226141 6.1536 49 0.0000 0.231473 6.2987 50 0.0000 0.240130 6.5343 51 0.0000 0.250034 6.8038 52 0.0000 0.260470 7.0877 53 0.0000 0.273969 7.4551 54 0.0000 0.281870 7.6701 55 0.0000 0.283755 7.7214 56 0.0000 0.290867 7.9149 57 0.0000 0.297204 8.0873 58 0.0000 0.316899 8.6233 59 0.0000 0.340149 9.2559 60 0.0000 0.345170 9.3926 61 0.0000 0.365790 9.9537 62 0.0000 0.368172 10.0185 63 0.0000 0.369283 10.0487 64 0.0000 0.370952 10.0941 65 0.0000 0.376636 10.2488 66 0.0000 0.380614 10.3570 67 0.0000 0.397453 10.8153 68 0.0000 0.421091 11.4585 69 0.0000 0.422748 11.5036 70 0.0000 0.431000 11.7281 71 0.0000 0.448868 12.2143 72 0.0000 0.453498 12.3403 73 0.0000 0.454946 12.3797 74 0.0000 0.457205 12.4412 75 0.0000 0.461075 12.5465 76 0.0000 0.481813 13.1108 77 0.0000 0.504691 13.7333 78 0.0000 0.512255 13.9392 79 0.0000 0.514991 14.0136 80 0.0000 0.523774 14.2526 81 0.0000 0.568720 15.4757 82 0.0000 0.575947 15.6723 83 0.0000 0.586455 15.9583 84 0.0000 0.590399 16.0656 85 0.0000 0.629485 17.1292 86 0.0000 0.647382 17.6162 87 0.0000 0.671734 18.2788 88 0.0000 0.679139 18.4803 89 0.0000 0.696503 18.9528 90 0.0000 0.704340 19.1661 91 0.0000 0.716739 19.5035 92 0.0000 0.720161 19.5966 93 0.0000 0.723759 19.6945 94 0.0000 0.735544 20.0152 95 0.0000 0.759026 20.6542 96 0.0000 0.761676 20.7262 97 0.0000 0.791512 21.5381 98 0.0000 0.792910 21.5762 99 0.0000 0.810613 22.0579 100 0.0000 0.832704 22.6590 101 0.0000 0.836516 22.7627 102 0.0000 0.872812 23.7504 103 0.0000 0.887088 24.1389 104 0.0000 0.894164 24.3315 105 0.0000 0.930629 25.3237 106 0.0000 0.951032 25.8789 107 0.0000 0.964304 26.2401 108 0.0000 0.995409 27.0865 109 0.0000 1.006039 27.3757 110 0.0000 1.017629 27.6911 111 0.0000 1.019235 27.7348 112 0.0000 1.030187 28.0328 113 0.0000 1.046963 28.4893 114 0.0000 1.077452 29.3190 115 0.0000 1.105360 30.0784 116 0.0000 1.129167 30.7262 117 0.0000 1.170224 31.8434 118 0.0000 1.176355 32.0102 119 0.0000 1.177515 32.0418 120 0.0000 1.190208 32.3872 121 0.0000 1.228219 33.4215 122 0.0000 1.237225 33.6666 123 0.0000 1.242103 33.7994 124 0.0000 1.249654 34.0048 125 0.0000 1.262917 34.3657 126 0.0000 1.280889 34.8548 127 0.0000 1.288856 35.0716 128 0.0000 1.311851 35.6973 129 0.0000 1.321720 35.9658 130 0.0000 1.339920 36.4611 131 0.0000 1.352834 36.8125 132 0.0000 1.399505 38.0825 133 0.0000 1.400036 38.0969 134 0.0000 1.428767 38.8787 135 0.0000 1.461131 39.7594 136 0.0000 1.469278 39.9811 137 0.0000 1.485178 40.4138 138 0.0000 1.487294 40.4713 139 0.0000 1.517011 41.2800 140 0.0000 1.520757 41.3819 141 0.0000 1.535669 41.7877 142 0.0000 1.537000 41.8239 143 0.0000 1.565643 42.6033 144 0.0000 1.588092 43.2142 145 0.0000 1.603956 43.6459 146 0.0000 1.619829 44.0778 147 0.0000 1.660253 45.1778 148 0.0000 1.663468 45.2653 149 0.0000 1.674999 45.5790 150 0.0000 1.684289 45.8318 151 0.0000 1.712036 46.5869 152 0.0000 1.723803 46.9071 153 0.0000 1.726875 46.9907 154 0.0000 1.765513 48.0420 155 0.0000 1.819626 49.5145 156 0.0000 1.821365 49.5618 157 0.0000 1.855770 50.4981 158 0.0000 1.861689 50.6591 159 0.0000 1.867616 50.8204 160 0.0000 1.932485 52.5856 161 0.0000 1.951682 53.1080 162 0.0000 2.007672 54.6315 163 0.0000 2.010100 54.6976 164 0.0000 2.046986 55.7013 165 0.0000 2.057575 55.9895 166 0.0000 2.060755 56.0760 167 0.0000 2.069428 56.3120 168 0.0000 2.112995 57.4975 169 0.0000 2.120678 57.7066 170 0.0000 2.147009 58.4231 171 0.0000 2.156537 58.6824 172 0.0000 2.182443 59.3873 173 0.0000 2.201292 59.9002 174 0.0000 2.204978 60.0005 175 0.0000 2.247795 61.1656 176 0.0000 2.296976 62.5039 177 0.0000 2.315400 63.0052 178 0.0000 2.330222 63.4086 179 0.0000 2.410806 65.6014 180 0.0000 2.414567 65.7037 181 0.0000 2.436564 66.3023 182 0.0000 2.458902 66.9101 183 0.0000 2.462691 67.0132 184 0.0000 2.503306 68.1184 185 0.0000 2.515619 68.4535 186 0.0000 2.522208 68.6328 187 0.0000 2.542319 69.1800 188 0.0000 2.560501 69.6748 189 0.0000 2.583762 70.3077 190 0.0000 2.603134 70.8349 191 0.0000 2.620407 71.3049 192 0.0000 2.644842 71.9698 193 0.0000 2.663206 72.4695 194 0.0000 2.672011 72.7091 195 0.0000 2.677728 72.8647 196 0.0000 2.686383 73.1002 197 0.0000 2.698084 73.4186 198 0.0000 2.717340 73.9426 199 0.0000 2.719272 73.9951 200 0.0000 2.752901 74.9102 201 0.0000 2.760245 75.1101 202 0.0000 2.780926 75.6728 203 0.0000 2.785145 75.7877 204 0.0000 2.797773 76.1313 205 0.0000 2.815097 76.6027 206 0.0000 2.836469 77.1843 207 0.0000 2.844799 77.4109 208 0.0000 2.878321 78.3231 209 0.0000 2.889832 78.6363 210 0.0000 2.894884 78.7738 211 0.0000 2.899536 78.9004 212 0.0000 2.916441 79.3604 213 0.0000 2.923064 79.5406 214 0.0000 2.940334 80.0105 215 0.0000 2.965602 80.6981 216 0.0000 2.968907 80.7881 217 0.0000 2.984385 81.2093 218 0.0000 3.008844 81.8748 219 0.0000 3.030685 82.4691 220 0.0000 3.035139 82.5903 221 0.0000 3.041775 82.7709 222 0.0000 3.086587 83.9903 223 0.0000 3.090326 84.0920 224 0.0000 3.119690 84.8911 225 0.0000 3.149171 85.6933 226 0.0000 3.151537 85.7577 227 0.0000 3.167295 86.1865 228 0.0000 3.169497 86.2464 229 0.0000 3.178823 86.5002 230 0.0000 3.191317 86.8401 231 0.0000 3.201416 87.1150 232 0.0000 3.220411 87.6318 233 0.0000 3.238876 88.1343 234 0.0000 3.242684 88.2379 235 0.0000 3.270618 88.9981 236 0.0000 3.295579 89.6773 237 0.0000 3.314945 90.2042 238 0.0000 3.326769 90.5260 239 0.0000 3.335875 90.7738 240 0.0000 3.338880 90.8555 241 0.0000 3.360359 91.4400 242 0.0000 3.369679 91.6936 243 0.0000 3.374596 91.8274 244 0.0000 3.400634 92.5359 245 0.0000 3.411527 92.8324 246 0.0000 3.420273 93.0703 247 0.0000 3.428984 93.3074 248 0.0000 3.462916 94.2307 249 0.0000 3.470577 94.4392 250 0.0000 3.489766 94.9614 251 0.0000 3.522174 95.8432 252 0.0000 3.524058 95.8945 253 0.0000 3.558286 96.8259 254 0.0000 3.562957 96.9530 255 0.0000 3.569328 97.1263 256 0.0000 3.594974 97.8242 257 0.0000 3.608975 98.2052 258 0.0000 3.635735 98.9334 259 0.0000 3.647401 99.2508 260 0.0000 3.726227 101.3958 261 0.0000 3.760293 102.3228 262 0.0000 3.769215 102.5656 263 0.0000 3.833196 104.3066 264 0.0000 3.839164 104.4690 265 0.0000 3.863671 105.1358 266 0.0000 3.888403 105.8088 267 0.0000 3.926002 106.8320 268 0.0000 3.937858 107.1546 269 0.0000 3.961356 107.7940 270 0.0000 3.979166 108.2786 271 0.0000 4.035696 109.8169 272 0.0000 4.050038 110.2071 273 0.0000 4.087209 111.2186 274 0.0000 4.111394 111.8767 275 0.0000 4.125102 112.2497 276 0.0000 4.151873 112.9782 277 0.0000 4.166004 113.3627 278 0.0000 4.213156 114.6458 279 0.0000 4.217895 114.7747 280 0.0000 4.223303 114.9219 281 0.0000 4.250765 115.6692 282 0.0000 4.275176 116.3334 283 0.0000 4.287617 116.6720 284 0.0000 4.316738 117.4644 285 0.0000 4.360013 118.6420 286 0.0000 4.404585 119.8548 287 0.0000 4.443116 120.9033 288 0.0000 4.451503 121.1315 289 0.0000 4.457040 121.2822 290 0.0000 4.617073 125.6369 291 0.0000 4.643816 126.3647 292 0.0000 4.686623 127.5295 293 0.0000 4.696121 127.7879 294 0.0000 4.702738 127.9680 295 0.0000 4.759837 129.5218 296 0.0000 4.760485 129.5394 297 0.0000 4.776428 129.9732 298 0.0000 4.858972 132.2194 299 0.0000 4.896519 133.2411 300 0.0000 4.934525 134.2752 301 0.0000 4.973022 135.3228 302 0.0000 5.044182 137.2592 303 0.0000 5.079591 138.2227 304 0.0000 5.169345 140.6650 305 0.0000 5.210964 141.7976 306 0.0000 5.315253 144.6354 307 0.0000 5.452324 148.3653 308 0.0000 5.505350 149.8082 309 0.0000 5.511984 149.9887 310 0.0000 5.633525 153.2960 311 0.0000 5.867220 159.6552 312 0.0000 21.911278 596.2362 313 0.0000 22.440998 610.6506 314 0.0000 22.579125 614.4092 315 0.0000 22.634770 615.9234 316 0.0000 22.718114 618.1913 317 0.0000 22.730768 618.5356 318 0.0000 22.925130 623.8245 319 0.0000 22.961877 624.8244 320 0.0000 23.586215 641.8136 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.077831 0.000000 1 C : -0.407160 0.000000 2 C : -0.135260 0.000000 3 C : 0.132840 0.000000 4 C : -0.435381 0.000000 5 C : 0.122179 0.000000 6 C : -0.285722 0.000000 7 C : -0.206438 0.000000 8 H : 0.091577 0.000000 9 C : -0.168839 0.000000 10 H : 0.117426 0.000000 11 C : -0.292075 0.000000 12 H : 0.103060 0.000000 13 H : 0.093418 0.000000 14 H : 0.108630 0.000000 15 H : 0.083914 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.899926 s : 0.899926 pz : 0.006983 p : 0.022243 px : 0.003778 py : 0.011482 1 C s : 3.301743 s : 3.301743 pz : 1.171144 p : 3.008870 px : 0.908037 py : 0.929689 dz2 : 0.004634 d : 0.089053 dxz : 0.023340 dyz : 0.008966 dx2y2 : 0.034683 dxy : 0.017430 f0 : 0.001206 f : 0.007494 f+1 : 0.000678 f-1 : 0.000830 f+2 : 0.000379 f-2 : 0.001310 f+3 : 0.002070 f-3 : 0.001022 2 C s : 3.093090 s : 3.093090 pz : 1.056522 p : 2.938437 px : 0.932813 py : 0.949102 dz2 : 0.010021 d : 0.095972 dxz : 0.010963 dyz : 0.021975 dx2y2 : 0.025938 dxy : 0.027076 f0 : 0.001073 f : 0.007761 f+1 : 0.000903 f-1 : 0.000977 f+2 : 0.000867 f-2 : 0.000921 f+3 : 0.001916 f-3 : 0.001104 3 C s : 3.187639 s : 3.187639 pz : 0.967773 p : 2.525521 px : 0.696720 py : 0.861027 dz2 : 0.010851 d : 0.143680 dxz : 0.030893 dyz : 0.020936 dx2y2 : 0.040404 dxy : 0.040595 f0 : 0.001437 f : 0.010321 f+1 : 0.000870 f-1 : 0.000867 f+2 : 0.001157 f-2 : 0.001262 f+3 : 0.001971 f-3 : 0.002757 4 C s : 3.329856 s : 3.329856 pz : 1.170973 p : 3.011133 px : 0.884296 py : 0.955865 dz2 : 0.005479 d : 0.086978 dxz : 0.017011 dyz : 0.013146 dx2y2 : 0.016823 dxy : 0.034518 f0 : 0.001155 f : 0.007415 f+1 : 0.000579 f-1 : 0.001048 f+2 : 0.001249 f-2 : 0.000330 f+3 : 0.001303 f-3 : 0.001751 5 C s : 3.198274 s : 3.198274 pz : 0.966504 p : 2.523339 px : 0.771374 py : 0.785461 dz2 : 0.009678 d : 0.145820 dxz : 0.035284 dyz : 0.018760 dx2y2 : 0.041511 dxy : 0.040586 f0 : 0.001391 f : 0.010388 f+1 : 0.000716 f-1 : 0.001115 f+2 : 0.001433 f-2 : 0.001037 f+3 : 0.001406 f-3 : 0.003290 6 C s : 3.254702 s : 3.254702 pz : 1.026851 p : 2.924100 px : 0.940814 py : 0.956435 dz2 : 0.003687 d : 0.099895 dxz : 0.026074 dyz : 0.009150 dx2y2 : 0.026947 dxy : 0.034037 f0 : 0.001178 f : 0.007025 f+1 : 0.000605 f-1 : 0.000758 f+2 : 0.000865 f-2 : 0.000679 f+3 : 0.000914 f-3 : 0.002025 7 C s : 3.200948 s : 3.200948 pz : 1.060595 p : 2.902463 px : 0.925985 py : 0.915883 dz2 : 0.008985 d : 0.095813 dxz : 0.006120 dyz : 0.022976 dx2y2 : 0.040783 dxy : 0.016950 f0 : 0.001015 f : 0.007214 f+1 : 0.000781 f-1 : 0.000998 f+2 : 0.000403 f-2 : 0.001099 f+3 : 0.001038 f-3 : 0.001879 8 H s : 0.886623 s : 0.886623 pz : 0.005730 p : 0.021800 px : 0.005334 py : 0.010737 9 C s : 3.161588 s : 3.161588 pz : 1.054457 p : 2.904378 px : 0.921364 py : 0.928556 dz2 : 0.007199 d : 0.095666 dxz : 0.019788 dyz : 0.010580 dx2y2 : 0.018730 dxy : 0.039368 f0 : 0.001172 f : 0.007207 f+1 : 0.000543 f-1 : 0.000973 f+2 : 0.001175 f-2 : 0.000417 f+3 : 0.000991 f-3 : 0.001937 10 H s : 0.860908 s : 0.860908 pz : 0.005717 p : 0.021667 px : 0.011954 py : 0.003996 11 C s : 3.243836 s : 3.243836 pz : 1.018467 p : 2.939930 px : 0.950935 py : 0.970528 dz2 : 0.004086 d : 0.101293 dxz : 0.026749 dyz : 0.009291 dx2y2 : 0.033136 dxy : 0.028031 f0 : 0.001197 f : 0.007016 f+1 : 0.000603 f-1 : 0.000706 f+2 : 0.000872 f-2 : 0.000719 f+3 : 0.000979 f-3 : 0.001940 12 H s : 0.875056 s : 0.875056 pz : 0.005923 p : 0.021884 px : 0.006939 py : 0.009022 13 H s : 0.884821 s : 0.884821 pz : 0.005703 p : 0.021762 px : 0.005088 py : 0.010970 14 H s : 0.869453 s : 0.869453 pz : 0.005612 p : 0.021917 px : 0.010919 py : 0.005386 15 H s : 0.893915 s : 0.893915 pz : 0.006842 p : 0.022170 px : 0.007369 py : 0.007959 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 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 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 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 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 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 : 0.121636 0.000000 1 C : -0.256856 0.000000 2 C : -0.249802 0.000000 3 C : -0.171109 0.000000 4 C : -0.259091 0.000000 5 C : -0.171340 0.000000 6 C : -0.176027 0.000000 7 C : -0.234071 0.000000 8 H : 0.139941 0.000000 9 C : -0.230934 0.000000 10 H : 0.138763 0.000000 11 C : -0.175905 0.000000 12 H : 0.137481 0.000000 13 H : 0.139894 0.000000 14 H : 0.125020 0.000000 15 H : 0.122400 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.814676 s : 0.814676 pz : 0.020136 p : 0.063688 px : 0.011515 py : 0.032037 1 C s : 2.760958 s : 2.760958 pz : 1.051139 p : 3.064714 px : 1.026705 py : 0.986870 dz2 : 0.024697 d : 0.385603 dxz : 0.083658 dyz : 0.031412 dx2y2 : 0.143789 dxy : 0.102046 f0 : 0.003366 f : 0.045581 f+1 : 0.004540 f-1 : 0.002700 f+2 : 0.001667 f-2 : 0.009642 f+3 : 0.015584 f-3 : 0.008082 2 C s : 2.770685 s : 2.770685 pz : 0.966447 p : 3.006556 px : 0.997924 py : 1.042185 dz2 : 0.042953 d : 0.424907 dxz : 0.037556 dyz : 0.087127 dx2y2 : 0.128549 dxy : 0.128721 f0 : 0.002882 f : 0.047654 f+1 : 0.004227 f-1 : 0.003915 f+2 : 0.006578 f-2 : 0.006564 f+3 : 0.014693 f-3 : 0.008796 3 C s : 2.690970 s : 2.690970 pz : 0.894669 p : 2.870491 px : 1.004840 py : 0.970982 dz2 : 0.045160 d : 0.548522 dxz : 0.098687 dyz : 0.075263 dx2y2 : 0.164334 dxy : 0.165078 f0 : 0.003962 f : 0.061126 f+1 : 0.005669 f-1 : 0.003506 f+2 : 0.006675 f-2 : 0.009024 f+3 : 0.013831 f-3 : 0.018460 4 C s : 2.761464 s : 2.761464 pz : 1.054371 p : 3.066564 px : 0.996243 py : 1.015951 dz2 : 0.029151 d : 0.385493 dxz : 0.059437 dyz : 0.050862 dx2y2 : 0.099513 dxy : 0.146530 f0 : 0.003281 f : 0.045570 f+1 : 0.003331 f-1 : 0.004151 f+2 : 0.009576 f-2 : 0.001672 f+3 : 0.010575 f-3 : 0.012983 5 C s : 2.691112 s : 2.691112 pz : 0.895218 p : 2.870775 px : 0.999066 py : 0.976491 dz2 : 0.041656 d : 0.548397 dxz : 0.112938 dyz : 0.065803 dx2y2 : 0.162945 dxy : 0.165055 f0 : 0.003914 f : 0.061056 f+1 : 0.004437 f-1 : 0.004822 f+2 : 0.009537 f-2 : 0.006317 f+3 : 0.010169 f-3 : 0.021858 6 C s : 2.761234 s : 2.761234 pz : 0.931996 p : 2.969164 px : 1.038280 py : 0.998888 dz2 : 0.024307 d : 0.403189 dxz : 0.087480 dyz : 0.032598 dx2y2 : 0.124909 dxy : 0.133895 f0 : 0.003285 f : 0.042439 f+1 : 0.004270 f-1 : 0.002856 f+2 : 0.005680 f-2 : 0.004635 f+3 : 0.007985 f-3 : 0.013727 7 C s : 2.766964 s : 2.766964 pz : 0.971310 p : 3.021134 px : 0.988169 py : 1.061655 dz2 : 0.037388 d : 0.403086 dxz : 0.020581 dyz : 0.087815 dx2y2 : 0.160015 dxy : 0.097288 f0 : 0.003054 f : 0.042886 f+1 : 0.003645 f-1 : 0.004234 f+2 : 0.002938 f-2 : 0.007802 f+3 : 0.008246 f-3 : 0.012967 8 H s : 0.800337 s : 0.800337 pz : 0.015986 p : 0.059722 px : 0.015120 py : 0.028616 9 C s : 2.766336 s : 2.766336 pz : 0.967049 p : 3.018680 px : 1.044784 py : 1.006847 dz2 : 0.031686 d : 0.403062 dxz : 0.070107 dyz : 0.042882 dx2y2 : 0.100657 dxy : 0.157730 f0 : 0.003288 f : 0.042857 f+1 : 0.003706 f-1 : 0.003837 f+2 : 0.007810 f-2 : 0.002671 f+3 : 0.007980 f-3 : 0.013564 10 H s : 0.800471 s : 0.800471 pz : 0.015833 p : 0.060766 px : 0.033135 py : 0.011799 11 C s : 2.761136 s : 2.761136 pz : 0.931238 p : 2.968962 px : 1.052385 py : 0.985339 dz2 : 0.024212 d : 0.403342 dxz : 0.088870 dyz : 0.031449 dx2y2 : 0.127602 dxy : 0.131209 f0 : 0.003328 f : 0.042464 f+1 : 0.004429 f-1 : 0.002664 f+2 : 0.005498 f-2 : 0.004792 f+3 : 0.008459 f-3 : 0.013294 12 H s : 0.801779 s : 0.801779 pz : 0.016474 p : 0.060741 px : 0.019249 py : 0.025017 13 H s : 0.800402 s : 0.800402 pz : 0.016020 p : 0.059704 px : 0.014410 py : 0.029273 14 H s : 0.813981 s : 0.813981 pz : 0.015506 p : 0.060999 px : 0.030289 py : 0.015204 15 H s : 0.813869 s : 0.813869 pz : 0.019592 p : 0.063730 px : 0.021315 py : 0.022824 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 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 10 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 11 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 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 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 0.9222 1.0000 0.0778 0.9813 0.9813 -0.0000 1 C 6.4072 6.0000 -0.4072 3.8601 3.8601 0.0000 2 C 6.1353 6.0000 -0.1353 3.7937 3.7937 0.0000 3 C 5.8672 6.0000 0.1328 3.5838 3.5838 -0.0000 4 C 6.4354 6.0000 -0.4354 3.8498 3.8498 -0.0000 5 C 5.8778 6.0000 0.1222 3.5788 3.5788 -0.0000 6 C 6.2857 6.0000 -0.2857 3.8761 3.8761 0.0000 7 C 6.2064 6.0000 -0.2064 3.8323 3.8323 0.0000 8 H 0.9084 1.0000 0.0916 0.9684 0.9684 -0.0000 9 C 6.1688 6.0000 -0.1688 3.8375 3.8375 -0.0000 10 H 0.8826 1.0000 0.1174 0.9593 0.9593 -0.0000 11 C 6.2921 6.0000 -0.2921 3.9125 3.9125 -0.0000 12 H 0.8969 1.0000 0.1031 0.9624 0.9624 -0.0000 13 H 0.9066 1.0000 0.0934 0.9676 0.9676 -0.0000 14 H 0.8914 1.0000 0.1086 0.9652 0.9652 0.0000 15 H 0.9161 1.0000 0.0839 0.9800 0.9800 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 1.0181 B( 1-C , 2-C ) : 1.3991 B( 1-C , 3-C ) : 1.2462 B( 1-C , 4-C ) : 0.1336 B( 2-C , 4-C ) : 1.3920 B( 2-C , 14-H ) : 0.9760 B( 3-C , 5-C ) : 1.1310 B( 3-C , 6-C ) : 1.2550 B( 4-C , 5-C ) : 1.2256 B( 4-C , 15-H ) : 1.0306 B( 5-C , 11-C ) : 1.2724 B( 6-C , 7-C ) : 1.4689 B( 6-C , 8-H ) : 0.9984 B( 7-C , 9-C ) : 1.2520 B( 7-C , 10-H ) : 0.9978 B( 9-C , 11-C ) : 1.4858 B( 9-C , 12-H ) : 0.9888 B( 11-C , 13-H ) : 0.9924 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 22 sec Total time .... 22.770 sec Sum of individual times .... 22.386 sec ( 98.3%) Fock matrix formation .... 21.285 sec ( 93.5%) Split-RI-J .... 2.024 sec ( 9.5% of F) Chain of spheres X .... 15.487 sec ( 72.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 1.436 sec ( 6.7% of F) Basis function eval. .... 0.212 sec ( 14.8% of XC) Density eval. .... 0.381 sec ( 26.5% of XC) XC-Functional eval. .... 0.018 sec ( 1.3% of XC) XC-Potential eval. .... 0.723 sec ( 50.4% of XC) Diagonalization .... 0.031 sec ( 0.1%) Density matrix formation .... 0.014 sec ( 0.1%) Population analysis .... 0.039 sec ( 0.2%) Initial guess .... 0.051 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.038 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.165 sec ( 0.7%) Grid generation .... 0.800 sec ( 3.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.615792239411 ------------------------- -------------------- *** 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 ... Indide.gbw Electron density file ... Indide.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-1.922691, 3.455770 0.128492) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.19547 0.08031 0.02595 Nuclear contribution : -0.55195 0.23803 0.01868 ----------------------------------------- Total Dipole Moment : -0.74742 0.31835 0.04463 ----------------------------------------- Magnitude (a.u.) : 0.81362 Magnitude (Debye) : 2.06804 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.130656 0.054727 0.038571 Rotational constants in MHz : 3916.961053 1640.667101 1156.332840 Dipole components along the rotational axes: x,y,z [a.u.] : -0.813518 -0.001094 -0.012499 x,y,z [Debye]: -2.067799 -0.002781 -0.031771 ************************************************************ * 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 ... 321 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 ( 21.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.2 sec) Transforming the overlap derivative matrices ... done ( 0.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 2.4 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 ( 48.4 sec) Exchange-correlation integral derivatives ... done ( 51.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 18.8 sec) XC Response fock operator R(S(x)) ... done ( 16.8 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 0.6 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002916368127 CP-SCF ITERATION 2: 0.000493107311 CP-SCF ITERATION 3: 0.000042151370 CP-SCF ITERATION 4: 0.000006774517 CP-SCF ITERATION 5: 0.000000352475 CP-SCF ITERATION 6: 0.000000033772 CP-SCF ITERATION 7: 0.000000009485 ... done ( 145.1 sec) Forming perturbed density Hessian contributions ... done ( 0.1 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 0.7 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 235.0 sec) Exchange-correlation Hessian ... done ( 17.7 sec) Dipol derivatives ... done ( 1.2 sec) Total SCF Hessian time: 0 days 0 hours 9 min 26 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 427.7 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: 204.01 cm**-1 7: 226.38 cm**-1 8: 391.64 cm**-1 9: 420.97 cm**-1 10: 547.91 cm**-1 11: 580.41 cm**-1 12: 592.54 cm**-1 13: 603.01 cm**-1 14: 646.81 cm**-1 15: 670.88 cm**-1 16: 722.58 cm**-1 17: 745.54 cm**-1 18: 750.74 cm**-1 19: 820.26 cm**-1 20: 824.90 cm**-1 21: 861.50 cm**-1 22: 875.35 cm**-1 23: 887.25 cm**-1 24: 907.22 cm**-1 25: 1020.88 cm**-1 26: 1032.28 cm**-1 27: 1054.92 cm**-1 28: 1114.54 cm**-1 29: 1140.32 cm**-1 30: 1194.88 cm**-1 31: 1237.09 cm**-1 32: 1283.29 cm**-1 33: 1354.91 cm**-1 34: 1361.65 cm**-1 35: 1433.61 cm**-1 36: 1443.48 cm**-1 37: 1496.47 cm**-1 38: 1500.72 cm**-1 39: 1573.22 cm**-1 40: 1624.21 cm**-1 41: 3126.46 cm**-1 42: 3129.27 cm**-1 43: 3151.52 cm**-1 44: 3157.80 cm**-1 45: 3168.50 cm**-1 46: 3185.16 cm**-1 47: 3194.16 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 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0.071356 0.041649 35 0.010270 0.017538 0.003304 -0.017149 0.017299 0.009468 36 0.178642 -0.057632 -0.323252 -0.416167 -0.194448 0.019964 37 0.064697 -0.030690 -0.121987 -0.268976 -0.089972 -0.007857 38 0.026616 -0.010142 -0.046035 -0.090531 -0.033984 -0.000810 39 -0.036453 -0.572907 -0.288189 -0.323176 -0.458308 0.067778 40 0.041159 0.303856 0.166807 0.082782 0.238558 -0.003692 41 0.008981 0.058753 0.032572 0.009433 0.046804 0.001197 42 -0.187385 0.092739 -0.158856 -0.079544 -0.165460 0.321093 43 -0.422897 0.208121 0.062560 -0.186714 0.063920 0.712753 44 -0.120318 0.058152 0.011588 -0.052354 0.011739 0.203687 45 0.458510 -0.044719 -0.377941 0.172366 -0.044046 0.133296 46 -0.324142 0.074457 0.101182 -0.192991 0.086224 0.132633 47 -0.072238 0.020058 0.015784 -0.047580 0.019994 0.037636 36 37 38 39 40 41 0 -0.448896 -0.085265 -0.210344 -0.243191 0.106317 0.001333 1 0.053067 0.078803 -0.035297 -0.009985 0.071009 0.005583 2 0.001332 0.015414 -0.017467 -0.010520 0.022127 0.001644 3 0.209870 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20 -0.001758 0.039600 0.026990 0.031125 0.030712 0.014928 21 0.051271 0.080937 0.114920 -0.049007 0.135104 -0.023095 22 0.117462 -0.203662 -0.168637 -0.260295 -0.160953 -0.003937 23 0.034048 -0.051439 -0.040930 -0.072540 -0.036855 -0.002079 24 0.284795 0.506442 0.011310 -0.137869 0.379236 -0.279241 25 -0.147852 -0.153655 0.125639 0.230960 -0.130454 -0.596613 26 -0.028036 -0.021760 0.033803 0.055313 -0.017374 -0.175124 27 -0.050133 0.198876 -0.211143 0.162470 -0.211289 0.011195 28 -0.116385 0.079384 -0.036492 0.212921 -0.011359 -0.016886 29 -0.033825 0.029469 -0.018596 0.064584 -0.012354 -0.004160 30 0.107322 0.070340 0.049690 -0.129181 0.101361 0.294812 31 -0.283868 0.025409 0.533661 0.369372 0.222628 0.030129 32 -0.072548 0.010337 0.146701 0.094721 0.061857 0.021386 33 -0.038404 -0.313134 0.071209 0.028335 0.319908 0.020024 34 0.035501 0.061346 0.076215 -0.166558 -0.100061 0.045989 35 0.008245 0.004367 0.023651 -0.044382 -0.013787 0.013477 36 0.282150 0.047534 0.368661 -0.367719 0.094985 -0.157854 37 0.112336 -0.048409 0.403107 -0.162013 0.222463 0.204466 38 0.043002 -0.011959 0.124571 -0.060235 0.066117 0.049546 39 0.304352 0.467326 0.074323 -0.264661 -0.357409 -0.229407 40 -0.102952 -0.252290 0.100948 -0.060890 0.181596 -0.541298 41 -0.015859 -0.049962 0.029751 -0.025703 0.034886 -0.158711 42 -0.159710 -0.047349 -0.056924 -0.045326 0.062877 -0.000264 43 0.080302 0.019952 -0.127629 0.018278 0.141825 0.000582 44 0.016073 0.003685 -0.035935 0.003157 0.040056 0.000154 45 -0.341353 -0.109454 0.116604 -0.157347 -0.020110 0.003219 46 0.286922 0.000429 -0.170617 0.178355 0.124088 0.004346 47 0.065037 -0.001997 -0.042801 0.042886 0.032484 0.001323 42 43 44 45 46 47 0 0.002246 0.000733 -0.020014 -0.002041 -0.050016 -0.052940 1 0.005106 0.004546 -0.287167 -0.016589 -0.644259 -0.645622 2 0.001546 0.001308 -0.081514 -0.004747 -0.183105 -0.183478 3 -0.000165 0.000454 -0.000306 0.000158 0.003990 0.006694 4 -0.000815 -0.000393 0.022913 0.001594 0.056514 0.058330 5 -0.000217 -0.000094 0.006445 0.000446 0.015974 0.016533 6 0.001161 -0.000118 0.071008 -0.002178 0.000874 -0.037995 7 -0.000512 -0.000348 -0.029900 0.000897 -0.004872 0.015747 8 -0.000102 -0.000095 -0.005927 0.000173 -0.001247 0.003095 9 -0.001568 -0.001872 0.000487 0.001054 0.002579 0.002756 10 0.001160 0.000086 0.000400 -0.000276 -0.001852 -0.000889 11 0.000256 -0.000043 0.000136 -0.000034 -0.000381 -0.000126 12 0.000527 -0.000492 -0.018109 -0.001221 0.043505 -0.034828 13 0.000732 0.000161 -0.016093 -0.001266 0.045685 -0.039878 14 0.000207 0.000025 -0.005074 -0.000388 0.014102 -0.012174 15 -0.002123 0.001206 0.000087 0.001038 -0.003394 0.002191 16 0.000464 -0.001198 -0.000629 -0.000682 0.000698 -0.001279 17 0.000035 -0.000274 -0.000177 -0.000142 0.000091 -0.000279 18 0.022727 0.009778 0.000133 -0.005065 0.000119 0.000545 19 0.047367 0.024262 -0.000678 -0.016342 0.000677 0.001046 20 0.013905 0.007022 -0.000179 -0.004664 0.000176 0.000312 21 -0.014940 0.058431 -0.000438 -0.056576 -0.000204 0.001505 22 -0.002404 0.002998 0.000443 -0.006264 -0.000017 0.000537 23 -0.001320 0.003466 0.000099 -0.004229 -0.000017 0.000215 24 -0.261080 -0.119962 0.001641 0.073826 -0.002628 -0.007440 25 -0.556174 -0.258073 0.004670 0.163898 -0.004924 -0.012897 26 -0.163284 -0.075695 0.001365 0.047977 -0.001457 -0.003814 27 -0.009030 -0.033812 -0.000703 -0.038037 -0.000020 0.000696 28 0.013514 0.038820 0.000098 0.049518 0.000093 -0.001516 29 0.003320 0.009231 -0.000001 0.011983 0.000028 -0.000385 30 0.187187 -0.677121 0.004406 0.632079 0.000124 -0.019572 31 0.018728 -0.062360 0.000480 0.062692 0.000301 -0.001485 32 0.013500 -0.047415 0.000334 0.045415 0.000073 -0.001284 33 -0.022584 0.010067 0.000610 0.009606 0.000488 -0.000369 34 -0.054452 0.020788 0.000391 0.016356 0.000694 -0.001071 35 -0.015912 0.006136 0.000130 0.004890 0.000218 -0.000314 36 0.124740 0.372484 0.003443 0.430387 0.002278 -0.012799 37 -0.161036 -0.471270 -0.004484 -0.552692 -0.002390 0.015764 38 -0.038999 -0.113762 -0.001086 -0.133686 -0.000541 0.003803 39 0.268248 -0.098163 -0.002482 -0.079750 -0.002594 0.004515 40 0.635049 -0.230530 -0.004626 -0.181467 -0.007079 0.013753 41 0.186144 -0.067605 -0.001392 -0.053305 -0.002046 0.003956 42 -0.008843 0.000104 -0.825474 0.020288 -0.025294 0.390025 43 0.003697 0.000367 0.347884 -0.008535 0.015787 -0.164110 44 0.000719 0.000103 0.068872 -0.001685 0.003472 -0.032510 45 -0.002745 0.001921 0.209708 0.012186 -0.493076 0.398915 46 -0.005613 0.002389 0.217957 0.013950 -0.520643 0.424892 47 -0.001680 0.000733 0.067609 0.004288 -0.161270 0.131373 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 204.01 12.237696 ( -0.164113 -0.957543 3.360636) 7: 226.38 0.022738 ( 0.029156 -0.080958 0.123831) 8: 391.64 12.487140 ( -1.395408 -3.111004 -0.928239) 9: 420.97 28.682487 ( 0.211420 1.466283 -5.146630) 10: 547.91 1.243985 ( -1.029352 0.426447 0.050613) 11: 580.41 0.004476 ( 0.051026 -0.040813 0.014378) 12: 592.54 0.965614 ( 0.392623 0.886556 0.159621) 13: 603.01 0.310221 ( 0.069776 -0.076755 0.547230) 14: 646.81 1.125799 ( -0.427889 0.138141 0.961055) 15: 670.88 121.319703 ( -0.375234 -3.378367 10.476905) 16: 722.58 196.907266 ( -0.633429 -3.909524 13.461859) 17: 745.54 2.162975 ( -0.183226 0.461182 -1.384454) 18: 750.74 2.408131 ( -1.426222 0.600682 0.114909) 19: 820.26 0.061964 ( 0.126658 -0.154948 -0.148030) 20: 824.90 0.338457 ( 0.250756 0.113966 0.512435) 21: 861.50 20.701507 ( 4.150182 -1.842319 -0.288719) 22: 875.35 2.271987 ( -0.741019 -1.273808 -0.316686) 23: 887.25 4.963277 ( -0.222992 -0.750839 2.085615) 24: 907.22 0.048950 ( -0.164646 -0.091185 0.116308) 25: 1020.88 43.164412 ( -6.033891 2.562582 0.435591) 26: 1032.28 28.322997 ( 2.286561 4.641152 1.246732) 27: 1054.92 33.582615 ( -5.316698 2.272966 0.385954) 28: 1114.54 0.700412 ( -0.360002 -0.726653 -0.206848) 29: 1140.32 5.031933 ( -2.050318 0.890902 0.185530) 30: 1194.88 2.488060 ( -0.700048 -1.359159 -0.388175) 31: 1237.09 16.001158 ( 1.586068 3.543007 0.965737) 32: 1283.29 107.123727 ( 9.529501 -3.974603 -0.717538) 33: 1354.91 20.705080 ( -1.523370 -4.131403 -1.147140) 34: 1361.65 184.000635 (-12.529604 5.121027 0.885856) 35: 1433.61 29.412782 ( -2.130450 -4.829462 -1.245094) 36: 1443.48 2.653259 ( -1.538140 0.520995 0.126293) 37: 1496.47 0.048347 ( 0.204205 -0.070430 -0.041078) 38: 1500.72 0.452588 ( 0.171373 0.609884 0.226409) 39: 1573.22 1.674723 ( 1.189063 -0.502329 -0.092291) 40: 1624.21 8.011981 ( -1.155939 -2.505204 -0.632251) 41: 3126.46 56.329002 ( 2.913845 6.655734 1.881413) 42: 3129.27 0.268240 ( -0.344776 -0.363436 -0.131469) 43: 3151.52 64.711595 ( 3.396204 7.004581 2.028112) 44: 3157.80 23.074254 ( 4.411963 -1.863604 -0.368531) 45: 3168.50 57.557059 ( -6.796103 3.317305 0.604594) 46: 3185.16 59.029919 ( 3.290022 6.662483 1.953711) 47: 3194.16 32.617773 ( -5.031184 2.640168 0.578339) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 42 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 115.15 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. 204.01 E(vib) ... 0.35 freq. 226.38 E(vib) ... 0.33 freq. 391.64 E(vib) ... 0.20 freq. 420.97 E(vib) ... 0.18 freq. 547.91 E(vib) ... 0.12 freq. 580.41 E(vib) ... 0.11 freq. 592.54 E(vib) ... 0.10 freq. 603.01 E(vib) ... 0.10 freq. 646.81 E(vib) ... 0.09 freq. 670.88 E(vib) ... 0.08 freq. 722.58 E(vib) ... 0.07 freq. 745.54 E(vib) ... 0.06 freq. 750.74 E(vib) ... 0.06 freq. 820.26 E(vib) ... 0.05 freq. 824.90 E(vib) ... 0.04 freq. 861.50 E(vib) ... 0.04 freq. 875.35 E(vib) ... 0.04 freq. 887.25 E(vib) ... 0.04 freq. 907.22 E(vib) ... 0.03 freq. 1020.88 E(vib) ... 0.02 freq. 1032.28 E(vib) ... 0.02 freq. 1054.92 E(vib) ... 0.02 freq. 1114.54 E(vib) ... 0.01 freq. 1140.32 E(vib) ... 0.01 freq. 1194.88 E(vib) ... 0.01 freq. 1237.09 E(vib) ... 0.01 freq. 1283.29 E(vib) ... 0.01 freq. 1354.91 E(vib) ... 0.01 freq. 1361.65 E(vib) ... 0.01 freq. 1433.61 E(vib) ... 0.00 freq. 1443.48 E(vib) ... 0.00 freq. 1496.47 E(vib) ... 0.00 freq. 1500.72 E(vib) ... 0.00 freq. 1573.22 E(vib) ... 0.00 freq. 1624.21 E(vib) ... 0.00 freq. 3126.46 E(vib) ... 0.00 freq. 3129.27 E(vib) ... 0.00 freq. 3151.52 E(vib) ... 0.00 freq. 3157.80 E(vib) ... 0.00 freq. 3168.50 E(vib) ... 0.00 freq. 3185.16 E(vib) ... 0.00 freq. 3194.16 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 ... -346.61579224 Eh Zero point energy ... 0.12588981 Eh 79.00 kcal/mol Thermal vibrational correction ... 0.00352761 Eh 2.21 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 -346.48354227 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00636015 Eh 3.99 kcal/mol Non-thermal (ZPE) correction 0.12588981 Eh 79.00 kcal/mol ----------------------------------------------------------------------- Total correction 0.13224997 Eh 82.99 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -346.48354227 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -346.48259806 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: 0.130656 0.054727 0.038571 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 ... 0.00518026 Eh 3.25 kcal/mol Rotational entropy ... 0.01337999 Eh 8.40 kcal/mol Translational entropy ... 0.01907109 Eh 11.97 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03763134 Eh 23.61 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -346.48259806 Eh Total entropy correction ... -0.03763134 Eh -23.61 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -346.52022941 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.09556283 Eh 59.97 kcal/mol Timings for individual modules: Sum of individual times ... 1008.067 sec (= 16.801 min) GTO integral calculation ... 9.338 sec (= 0.156 min) 0.9 % SCF iterations ... 343.343 sec (= 5.722 min) 34.1 % SCF Gradient evaluation ... 87.332 sec (= 1.456 min) 8.7 % Geometry relaxation ... 0.923 sec (= 0.015 min) 0.1 % Analytical frequency calculation... 567.130 sec (= 9.452 min) 56.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 16 minutes 49 seconds 587 msec