***************** * 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 = iPrPhide.inp | 1> #Calculationg Reference Substrate Anion for iPrPh 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> C 0.01825 0.18664 -0.60144 | 13> C 0.86775 0.66597 -0.16155 | 14> H 0.75232 0.78619 0.94365 | 15> H 1.06159 1.68784 -0.56939 | 16> H 1.81901 0.08842 -0.28943 | 17> C 0.13106 -0.02431 -2.13419 | 18> H 0.9958 -0.67474 -2.39663 | 19> H 0.22962 0.9445 -2.67433 | 20> H -0.78637 -0.5253 -2.50688 | 21> C -1.52885 1.21112 -0.25981 | 22> C -1.47309 2.44261 0.42271 | 23> H -0.53046 2.84136 0.77108 | 24> C -2.641 3.17249 0.6619 | 25> H -2.58909 4.11778 1.18673 | 26> C -3.87364 2.68275 0.22539 | 27> H -4.77697 3.24919 0.4124 | 28> C -3.93989 1.46185 -0.45084 | 29> H -4.89606 1.08269 -0.78706 | 30> C -2.77254 0.72915 -0.69213 | 31> H -2.83511 -0.21626 -1.2134 | 32> * | 33> | 34> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 2.259e-02 The first mode is .... 39 The number of degrees of freedom .... 54 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.0700 2.024278 2. B(H 2,C 1) 1.1177 0.325264 3. B(H 3,C 1) 1.1172 0.325863 4. B(H 4,C 1) 1.1202 0.322304 5. B(C 5,C 0) 1.5513 0.345451 6. B(H 6,C 5) 1.1134 0.330411 7. B(H 7,C 5) 1.1136 0.330221 8. B(H 8,C 5) 1.1098 0.334887 9. B(C 9,C 0) 1.8867 0.100744 10. B(C 10,C 9) 1.4091 0.582499 11. B(H 11,C 10) 1.0812 0.371981 12. B(C 12,C 10) 1.3978 0.607063 13. B(H 13,C 12) 1.0825 0.370217 14. B(C 14,C 12) 1.3963 0.610395 15. B(H 15,C 14) 1.0825 0.370143 16. B(C 16,C 14) 1.3972 0.608403 17. B(H 17,C 16) 1.0822 0.370624 18. B(C 18,C 16) 1.3992 0.604021 19. B(C 18,C 9) 1.4021 0.597572 20. B(H 19,C 18) 1.0814 0.371651 21. A(C 5,C 0,C 9) 108.2020 0.289351 22. A(C 1,C 0,C 9) 109.4705 0.387946 23. A(C 1,C 0,C 5) 114.1656 0.484113 24. A(H 3,C 1,H 4) 106.4140 0.281436 25. A(H 2,C 1,H 3) 106.2907 0.281834 26. A(H 2,C 1,H 4) 104.8353 0.281356 27. A(C 0,C 1,H 4) 113.3470 0.425406 28. A(C 0,C 1,H 3) 113.4169 0.426243 29. A(C 0,C 1,H 2) 111.8826 0.426103 30. A(H 7,C 5,H 8) 107.6395 0.283696 31. A(H 6,C 5,H 8) 107.4081 0.283721 32. A(C 0,C 5,H 8) 109.4561 0.316420 33. A(H 6,C 5,H 7) 108.9752 0.283104 34. A(C 0,C 5,H 7) 111.5541 0.315698 35. A(C 0,C 5,H 6) 111.6417 0.315728 36. A(C 10,C 9,C 18) 119.0037 0.426402 37. A(C 0,C 9,C 18) 119.0028 0.315810 38. A(C 0,C 9,C 10) 121.9927 0.314502 39. A(H 11,C 10,C 12) 118.7339 0.353589 40. A(C 9,C 10,C 12) 120.4085 0.427607 41. A(C 9,C 10,H 11) 120.8577 0.351127 42. A(H 13,C 12,C 14) 120.0124 0.353632 43. A(C 10,C 12,C 14) 120.0617 0.431212 44. A(C 10,C 12,H 13) 119.9260 0.353305 45. A(H 15,C 14,C 16) 120.0840 0.353425 46. A(C 12,C 14,C 16) 119.9746 0.431382 47. A(C 12,C 14,H 15) 119.9413 0.353620 48. A(H 17,C 16,C 18) 120.0073 0.353070 49. A(C 14,C 16,C 18) 120.0973 0.430570 50. A(C 14,C 16,H 17) 119.8954 0.353502 51. A(C 9,C 18,C 16) 120.4541 0.429184 52. A(C 16,C 18,H 19) 119.5151 0.353235 53. A(C 9,C 18,H 19) 120.0305 0.352594 54. D(H 4,C 1,C 0,C 9) 177.6103 0.446469 55. D(H 4,C 1,C 0,C 5) -60.9385 0.446469 56. D(H 2,C 1,C 0,C 9) 59.3230 0.446469 57. D(H 2,C 1,C 0,C 5) -179.2259 0.446469 58. D(H 3,C 1,C 0,C 5) 60.5508 0.446469 59. D(H 3,C 1,C 0,C 9) -60.9003 0.446469 60. D(H 6,C 5,C 0,C 1) 61.1666 0.009039 61. D(H 8,C 5,C 0,C 1) 179.9512 0.009039 62. D(H 8,C 5,C 0,C 9) -57.8997 0.009039 63. D(H 7,C 5,C 0,C 1) -61.0313 0.009039 64. D(H 7,C 5,C 0,C 9) 61.1178 0.009039 65. D(H 6,C 5,C 0,C 9) -176.6843 0.009039 66. D(C 18,C 9,C 0,C 1) -176.8598 0.002018 67. D(C 10,C 9,C 0,C 5) -122.1767 0.002018 68. D(C 10,C 9,C 0,C 1) 2.8061 0.002018 69. D(C 18,C 9,C 0,C 5) 58.1574 0.002018 70. D(C 12,C 10,C 9,C 18) -0.1222 0.023321 71. D(C 12,C 10,C 9,C 0) -179.7881 0.023321 72. D(H 11,C 10,C 9,C 18) 179.8727 0.023321 73. D(H 11,C 10,C 9,C 0) 0.2068 0.023321 74. D(C 14,C 12,C 10,H 11) -179.9310 0.025438 75. D(C 14,C 12,C 10,C 9) 0.0640 0.025438 76. D(H 13,C 12,C 10,H 11) 0.0223 0.025438 77. D(H 13,C 12,C 10,C 9) -179.9827 0.025438 78. D(C 16,C 14,C 12,H 13) -179.9377 0.025734 79. D(C 16,C 14,C 12,C 10) 0.0156 0.025734 80. D(H 15,C 14,C 12,H 13) -0.0045 0.025734 81. D(H 15,C 14,C 12,C 10) 179.9487 0.025734 82. D(C 18,C 16,C 14,C 12) -0.0355 0.025557 83. D(H 17,C 16,C 14,H 15) -0.0386 0.025557 84. D(H 17,C 16,C 14,C 12) 179.8945 0.025557 85. D(C 18,C 16,C 14,H 15) -179.9685 0.025557 86. D(H 19,C 18,C 16,H 17) -0.1372 0.025170 87. D(C 9,C 18,C 16,H 17) -179.9543 0.025170 88. D(C 9,C 18,C 16,C 14) -0.0244 0.025170 89. D(H 19,C 18,C 9,C 10) -179.7138 0.024606 90. D(H 19,C 18,C 9,C 0) -0.0378 0.024606 91. D(H 19,C 18,C 16,C 14) 179.7927 0.025170 92. D(C 16,C 18,C 9,C 10) 0.1023 0.024606 93. D(C 16,C 18,C 9,C 0) 179.7783 0.024606 ----------------------------------------------------------------- Number of atoms .... 20 Number of degrees of freedom .... 93 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.018250 0.186640 -0.601440 C 0.867750 0.665970 -0.161550 H 0.752320 0.786190 0.943650 H 1.061590 1.687840 -0.569390 H 1.819010 0.088420 -0.289430 C 0.131060 -0.024310 -2.134190 H 0.995800 -0.674740 -2.396630 H 0.229620 0.944500 -2.674330 H -0.786370 -0.525300 -2.506880 C -1.528850 1.211120 -0.259810 C -1.473090 2.442610 0.422710 H -0.530460 2.841360 0.771080 C -2.641000 3.172490 0.661900 H -2.589090 4.117780 1.186730 C -3.873640 2.682750 0.225390 H -4.776970 3.249190 0.412400 C -3.939890 1.461850 -0.450840 H -4.896060 1.082690 -0.787060 C -2.772540 0.729150 -0.692130 H -2.835110 -0.216260 -1.213400 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.034488 0.352698 -1.136557 1 C 6.0000 0 12.011 1.639810 1.258501 -0.305285 2 H 1.0000 0 1.008 1.421679 1.485684 1.783240 3 H 1.0000 0 1.008 2.006114 3.189555 -1.075991 4 H 1.0000 0 1.008 3.437431 0.167090 -0.546943 5 C 6.0000 0 12.011 0.247668 -0.045939 -4.033035 6 H 1.0000 0 1.008 1.881789 -1.275074 -4.528974 7 H 1.0000 0 1.008 0.433919 1.784846 -5.053751 8 H 1.0000 0 1.008 -1.486024 -0.992673 -4.737317 9 C 6.0000 0 12.011 -2.889108 2.288685 -0.490970 10 C 6.0000 0 12.011 -2.783737 4.615864 0.798806 11 H 1.0000 0 1.008 -1.002424 5.369392 1.457130 12 C 6.0000 0 12.011 -4.990767 5.995137 1.250810 13 H 1.0000 0 1.008 -4.892671 7.781476 2.242595 14 C 6.0000 0 12.011 -7.320119 5.069663 0.425925 15 H 1.0000 0 1.008 -9.027165 6.140079 0.779323 16 C 6.0000 0 12.011 -7.445313 2.762496 -0.851964 17 H 1.0000 0 1.008 -9.252213 2.045988 -1.487328 18 C 6.0000 0 12.011 -5.239341 1.377894 -1.307936 19 H 1.0000 0 1.008 -5.357581 -0.408672 -2.292994 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.070005005128 0.00000000 0.00000000 H 2 1 0 1.117695832192 111.88258140 0.00000000 H 2 1 3 1.117195465485 113.41686038 239.77670606 H 2 1 3 1.120184308273 113.34701911 118.28739070 C 1 2 3 1.551305437720 114.16559928 180.77409661 H 6 1 2 1.113422294594 111.64168863 61.16661036 H 6 1 2 1.113578964106 111.55406545 298.96873493 H 6 1 2 1.109759713226 109.45605655 179.95120193 C 1 2 3 1.886740241077 109.47053823 59.32295654 C 10 1 2 1.409081384484 121.99268485 2.80609712 H 11 10 1 1.081163510437 120.85767386 0.20682101 C 11 10 1 1.397837772633 120.40846959 180.21191377 H 13 11 10 1.082457556258 119.92596341 180.01729832 C 13 11 10 1.396347957101 120.06165349 0.06398685 H 15 13 11 1.082511941089 119.94132157 179.94874794 C 15 13 11 1.397237590891 119.97464517 0.00000000 H 17 15 13 1.082158612635 119.89541031 179.89450073 C 17 15 13 1.399205551947 120.09726317 359.96453592 H 19 17 15 1.081405329144 119.51513536 179.79268057 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.022016421618 0.00000000 0.00000000 H 2 1 0 2.112139023869 111.88258140 0.00000000 H 2 1 3 2.111193467825 113.41686038 239.77670606 H 2 1 3 2.116841562151 113.34701911 118.28739070 C 1 2 3 2.931542427354 114.16559928 180.77409661 H 6 1 2 2.104063208186 111.64168863 61.16661036 H 6 1 2 2.104359270657 111.55406545 298.96873493 H 6 1 2 2.097141932457 109.45605655 179.95120193 C 1 2 3 3.565422341484 109.47053823 59.32295654 C 10 1 2 2.662777917082 121.99268485 2.80609712 H 11 10 1 2.043102940714 120.85767386 0.20682101 C 11 10 1 2.641530569927 120.40846959 180.21191377 H 13 11 10 2.045548332921 119.92596341 180.01729832 C 13 11 10 2.638715226581 120.06165349 0.06398685 H 15 13 11 2.045651105357 119.94132157 179.94874794 C 15 13 11 2.640396390805 119.97464517 0.00000000 H 17 15 13 2.044983411344 119.89541031 179.89450073 C 17 15 13 2.644115298242 120.09726317 359.96453592 H 19 17 15 2.043559911844 119.51513536 179.79268057 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11H basis set group => 2 Atom 12C basis set group => 1 Atom 13H basis set group => 2 Atom 14C basis set group => 1 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11H basis set group => 2 Atom 12C basis set group => 1 Atom 13H basis set group => 2 Atom 14C basis set group => 1 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 ************************************************************ * 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 ... 246 # of primitive gaussian functions ... 502 # of contracted shells ... 143 # of contracted basis functions ... 345 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 304 # of primitive gaussian functions ... 806 # of contracted shells ... 190 # of contracted aux-basis functions ... 562 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.002 sec) 9243 of 10296 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 ... 0.351 sec ( 0.006 min) One electron matrix time ... 0.069 sec ( 0.001 min) = 19.7% Schwartz matrix evaluation time ... 0.242 sec ( 0.004 min) = 68.9% Two index repulsion integral time ... 0.008 sec ( 0.000 min) = 2.4% Cholesky decomposition of V ... 0.006 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 .... 562 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... iPrPhide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 66 Basis Dimension Dim .... 345 Nuclear Repulsion ENuc .... 407.7198628293 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.969e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.032 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21650 ( 0.0 sec) 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 ... 21650 Total number of batches ... 350 Average number of points per batch ... 61 Average number of grid points per atom ... 1082 Average number of shells per batch ... 98.13 (68.62%) Average number of basis functions per batch ... 241.33 (69.95%) Average number of large shells per batch ... 76.16 (77.60%) Average number of large basis fcns per batch ... 182.69 (75.70%) Maximum spatial batch extension ... 15.13, 17.63, 12.66 au Average spatial batch extension ... 0.35, 0.38, 0.32 au Time for grid setup = 0.093 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 ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 64.981307458 EX = -43.172572044 EC = -2.125570272 EX+EC = -45.298142315 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8060 ( 0.0 sec) 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 ... 8060 Total number of batches ... 134 Average number of points per batch ... 60 Average number of grid points per atom ... 403 Average number of shells per batch ... 98.67 (69.00%) Average number of basis functions per batch ... 242.78 (70.37%) Average number of large shells per batch ... 78.11 (79.17%) Average number of large basis fcns per batch ... 187.56 (77.25%) Maximum spatial batch extension ... 17.20, 16.37, 12.48 au Average spatial batch extension ... 0.54, 0.59, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10274 ( 0.0 sec) 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 ... 10274 Total number of batches ... 168 Average number of points per batch ... 61 Average number of grid points per atom ... 514 Average number of shells per batch ... 99.59 (69.64%) Average number of basis functions per batch ... 244.86 (70.97%) Average number of large shells per batch ... 79.32 (79.64%) Average number of large basis fcns per batch ... 191.50 (78.21%) Maximum spatial batch extension ... 18.39, 15.23, 12.65 au Average spatial batch extension ... 0.48, 0.50, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18875 ( 0.0 sec) 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 ... 18875 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 98.08 (68.59%) Average number of basis functions per batch ... 241.41 (69.97%) Average number of large shells per batch ... 77.38 (78.90%) Average number of large basis fcns per batch ... 186.51 (77.26%) Maximum spatial batch extension ... 14.55, 17.81, 11.83 au Average spatial batch extension ... 0.38, 0.40, 0.35 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.281 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 683 GEPOL Volume ... 1151.0793 GEPOL Surface-area ... 627.7042 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 -348.3456921679 0.000000000000 0.09215315 0.00145336 0.0921392 0.108913083 1 -348.5226134516 -0.176921283756 0.18635914 0.00287092 0.0840715 0.080265276 2 -348.5963959180 -0.073782466384 0.73027019 0.00586923 0.0672780 0.060123983 3 -348.6422821808 -0.045886262775 1.35855879 0.00769494 0.0385629 0.036171213 4 -348.6678162464 -0.025534065613 0.53902065 0.00284646 0.0078108 0.006672871 5 -348.6700174134 -0.002201167004 0.72055186 0.00501299 0.0061997 0.005202725 6 -348.6722089639 -0.002191550510 0.63600507 0.00419327 0.0065062 0.006110348 7 -348.6739275811 -0.001718617217 0.06847449 0.00063653 0.0019333 0.002210075 8 -348.6742246115 -0.000297030406 0.01333556 0.00023131 0.0012122 0.001539068 9 -348.6742165921 0.000008019419 0.00502338 0.00006725 0.0013377 0.001687210 10 -348.6743000763 -0.000083484199 0.00223516 0.00003728 0.0006670 0.000505663 *** 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 11 -348.67430790 -0.0000078284 0.000197 0.000197 0.002768 0.000045 *** Restarting incremental Fock matrix formation *** 12 -348.67431290 -0.0000049954 0.000089 0.000600 0.002841 0.000029 13 -348.67431169 0.0000012110 0.000199 0.000472 0.001131 0.000017 14 -348.67431334 -0.0000016479 0.000019 0.000073 0.000449 0.000006 15 -348.67431333 0.0000000080 0.000029 0.000034 0.000171 0.000002 16 -348.67431336 -0.0000000267 0.000010 0.000030 0.000131 0.000001 17 -348.67431334 0.0000000126 0.000015 0.000018 0.000025 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84081 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84081 Total number of batches ... 1327 Average number of points per batch ... 63 Average number of grid points per atom ... 4204 Average number of shells per batch ... 92.85 (64.93%) Average number of basis functions per batch ... 227.23 (65.86%) Average number of large shells per batch ... 71.46 (76.96%) Average number of large basis fcns per batch ... 170.34 (74.96%) Maximum spatial batch extension ... 14.77, 12.83, 11.37 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000243550 Integrated number of electrons ... 65.999987655 Previous integrated no of electrons ... 65.994598869 Old exchange energy = -5.900907150 Eh New exchange energy = -5.900899733 Eh Exchange energy change after final integration = 0.000007417 Eh Total energy after final integration = -348.674549488 Eh Final COS-X integration done in = 4.169 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -348.67454949 Eh -9487.91685 eV Components: Nuclear Repulsion : 407.71986283 Eh 11094.62151 eV Electronic Energy : -756.39441232 Eh -20582.53836 eV One Electron Energy: -1289.00988770 Eh -35075.74226 eV Two Electron Energy: 532.61547539 Eh 14493.20391 eV CPCM Dielectric : -0.09027617 Eh -2.45654 eV Virial components: Potential Energy : -696.94718034 Eh -18964.89693 eV Kinetic Energy : 348.27263086 Eh 9476.98009 eV Virial Ratio : 2.00115403 DFT components: N(Alpha) : 32.999993827686 electrons N(Beta) : 32.999993827686 electrons N(Total) : 65.999987655373 electrons E(X) : -44.056523937158 Eh E(C) : -2.552562972160 Eh E(XC) : -46.609086909317 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.94862986 Charge-correction : -0.00688637 Eh -0.18739 eV Free-energy (cav+disp) : 0.00399983 Eh 0.10884 eV Corrected G(solv) : -348.67743603 Eh -9487.99539 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1833e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.7452e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 3.7948e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0339e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 -10.022168 -272.7171 1 1.0000 -10.020677 -272.6765 2 1.0000 -10.019821 -272.6532 3 1.0000 -10.017484 -272.5896 4 1.0000 -10.015716 -272.5415 5 1.0000 -10.014682 -272.5134 6 1.0000 -9.995937 -272.0033 7 1.0000 -9.955177 -270.8941 8 1.0000 -9.937609 -270.4161 9 1.0000 -0.803825 -21.8732 10 1.0000 -0.780750 -21.2453 11 1.0000 -0.698720 -19.0131 12 1.0000 -0.686348 -18.6765 13 1.0000 -0.626271 -17.0417 14 1.0000 -0.556903 -15.1541 15 1.0000 -0.548331 -14.9209 16 1.0000 -0.478377 -13.0173 17 1.0000 -0.459831 -12.5126 18 1.0000 -0.419601 -11.4179 19 1.0000 -0.410685 -11.1753 20 1.0000 -0.406796 -11.0695 21 1.0000 -0.400853 -10.9078 22 1.0000 -0.381274 -10.3750 23 1.0000 -0.356544 -9.7021 24 1.0000 -0.338759 -9.2181 25 1.0000 -0.332563 -9.0495 26 1.0000 -0.328149 -8.9294 27 1.0000 -0.305026 -8.3002 28 1.0000 -0.286101 -7.7852 29 1.0000 -0.231074 -6.2878 30 1.0000 -0.223750 -6.0886 31 1.0000 -0.207999 -5.6599 32 1.0000 -0.090764 -2.4698 33 0.0000 -0.009214 -0.2507 34 0.0000 -0.000373 -0.0102 35 0.0000 0.045968 1.2509 36 0.0000 0.059151 1.6096 37 0.0000 0.070510 1.9187 38 0.0000 0.076016 2.0685 39 0.0000 0.093887 2.5548 40 0.0000 0.094889 2.5820 41 0.0000 0.110757 3.0139 42 0.0000 0.119814 3.2603 43 0.0000 0.127811 3.4779 44 0.0000 0.140521 3.8238 45 0.0000 0.144347 3.9279 46 0.0000 0.149166 4.0590 47 0.0000 0.161147 4.3850 48 0.0000 0.174409 4.7459 49 0.0000 0.175816 4.7842 50 0.0000 0.195046 5.3075 51 0.0000 0.206933 5.6309 52 0.0000 0.210979 5.7410 53 0.0000 0.217525 5.9192 54 0.0000 0.222772 6.0619 55 0.0000 0.232129 6.3165 56 0.0000 0.234319 6.3761 57 0.0000 0.247938 6.7467 58 0.0000 0.250972 6.8293 59 0.0000 0.268850 7.3158 60 0.0000 0.278343 7.5741 61 0.0000 0.291087 7.9209 62 0.0000 0.311231 8.4690 63 0.0000 0.311901 8.4873 64 0.0000 0.327840 8.9210 65 0.0000 0.335420 9.1272 66 0.0000 0.348173 9.4743 67 0.0000 0.358666 9.7598 68 0.0000 0.360990 9.8230 69 0.0000 0.369001 10.0410 70 0.0000 0.379467 10.3258 71 0.0000 0.386224 10.5097 72 0.0000 0.393630 10.7112 73 0.0000 0.407571 11.0906 74 0.0000 0.415978 11.3193 75 0.0000 0.420982 11.4555 76 0.0000 0.422665 11.5013 77 0.0000 0.430011 11.7012 78 0.0000 0.446533 12.1508 79 0.0000 0.452698 12.3185 80 0.0000 0.462443 12.5837 81 0.0000 0.463646 12.6165 82 0.0000 0.471678 12.8350 83 0.0000 0.482154 13.1201 84 0.0000 0.491646 13.3784 85 0.0000 0.496914 13.5217 86 0.0000 0.501674 13.6512 87 0.0000 0.514635 14.0039 88 0.0000 0.518367 14.1055 89 0.0000 0.532636 14.4938 90 0.0000 0.548552 14.9269 91 0.0000 0.566674 15.4200 92 0.0000 0.586736 15.9659 93 0.0000 0.597067 16.2470 94 0.0000 0.642485 17.4829 95 0.0000 0.646547 17.5934 96 0.0000 0.664040 18.0695 97 0.0000 0.674691 18.3593 98 0.0000 0.685971 18.6662 99 0.0000 0.710684 19.3387 100 0.0000 0.716095 19.4859 101 0.0000 0.726347 19.7649 102 0.0000 0.738235 20.0884 103 0.0000 0.742909 20.2156 104 0.0000 0.752747 20.4833 105 0.0000 0.788521 21.4567 106 0.0000 0.795842 21.6560 107 0.0000 0.807925 21.9848 108 0.0000 0.824627 22.4392 109 0.0000 0.840955 22.8836 110 0.0000 0.865044 23.5390 111 0.0000 0.875336 23.8191 112 0.0000 0.883699 24.0467 113 0.0000 0.887730 24.1564 114 0.0000 0.902855 24.5679 115 0.0000 0.927736 25.2450 116 0.0000 0.953693 25.9513 117 0.0000 0.971661 26.4403 118 0.0000 0.984529 26.7904 119 0.0000 1.004422 27.3317 120 0.0000 1.026965 27.9451 121 0.0000 1.041876 28.3509 122 0.0000 1.051369 28.6092 123 0.0000 1.054534 28.6953 124 0.0000 1.062158 28.9028 125 0.0000 1.081258 29.4225 126 0.0000 1.114345 30.3229 127 0.0000 1.136193 30.9174 128 0.0000 1.152217 31.3534 129 0.0000 1.165215 31.7071 130 0.0000 1.198971 32.6257 131 0.0000 1.200921 32.6787 132 0.0000 1.213544 33.0222 133 0.0000 1.218563 33.1588 134 0.0000 1.237632 33.6777 135 0.0000 1.248096 33.9624 136 0.0000 1.255601 34.1666 137 0.0000 1.265627 34.4395 138 0.0000 1.304677 35.5021 139 0.0000 1.317744 35.8576 140 0.0000 1.340003 36.4633 141 0.0000 1.382946 37.6319 142 0.0000 1.393238 37.9119 143 0.0000 1.400836 38.1187 144 0.0000 1.417100 38.5613 145 0.0000 1.442598 39.2551 146 0.0000 1.458530 39.6886 147 0.0000 1.470020 40.0013 148 0.0000 1.481748 40.3204 149 0.0000 1.496120 40.7115 150 0.0000 1.518712 41.3263 151 0.0000 1.531448 41.6728 152 0.0000 1.532909 41.7126 153 0.0000 1.547324 42.1048 154 0.0000 1.554981 42.3132 155 0.0000 1.566830 42.6356 156 0.0000 1.575661 42.8759 157 0.0000 1.608796 43.7776 158 0.0000 1.617552 44.0158 159 0.0000 1.637203 44.5505 160 0.0000 1.643982 44.7350 161 0.0000 1.651779 44.9472 162 0.0000 1.660308 45.1793 163 0.0000 1.673805 45.5465 164 0.0000 1.685722 45.8708 165 0.0000 1.692647 46.0593 166 0.0000 1.697279 46.1853 167 0.0000 1.703757 46.3616 168 0.0000 1.743447 47.4416 169 0.0000 1.748797 47.5872 170 0.0000 1.801710 49.0270 171 0.0000 1.820768 49.5456 172 0.0000 1.842446 50.1355 173 0.0000 1.879459 51.1427 174 0.0000 1.895927 51.5908 175 0.0000 1.909803 51.9684 176 0.0000 1.912151 52.0323 177 0.0000 1.958693 53.2987 178 0.0000 1.980716 53.8980 179 0.0000 2.016211 54.8639 180 0.0000 2.034492 55.3613 181 0.0000 2.042096 55.5682 182 0.0000 2.074128 56.4399 183 0.0000 2.076918 56.5158 184 0.0000 2.108101 57.3643 185 0.0000 2.138900 58.2024 186 0.0000 2.158622 58.7391 187 0.0000 2.177987 59.2660 188 0.0000 2.196982 59.7829 189 0.0000 2.200779 59.8862 190 0.0000 2.223591 60.5070 191 0.0000 2.230875 60.7052 192 0.0000 2.239663 60.9443 193 0.0000 2.286655 62.2230 194 0.0000 2.301018 62.6139 195 0.0000 2.325197 63.2718 196 0.0000 2.334400 63.5223 197 0.0000 2.356441 64.1220 198 0.0000 2.397479 65.2387 199 0.0000 2.403933 65.4144 200 0.0000 2.416753 65.7632 201 0.0000 2.426503 66.0285 202 0.0000 2.481759 67.5321 203 0.0000 2.484426 67.6047 204 0.0000 2.508980 68.2728 205 0.0000 2.515730 68.4565 206 0.0000 2.517912 68.5159 207 0.0000 2.542443 69.1834 208 0.0000 2.547622 69.3243 209 0.0000 2.568701 69.8979 210 0.0000 2.581626 70.2496 211 0.0000 2.597679 70.6864 212 0.0000 2.603601 70.8476 213 0.0000 2.606223 70.9189 214 0.0000 2.646509 72.0152 215 0.0000 2.648811 72.0778 216 0.0000 2.661202 72.4150 217 0.0000 2.666610 72.5621 218 0.0000 2.677287 72.8527 219 0.0000 2.696036 73.3629 220 0.0000 2.705989 73.6337 221 0.0000 2.714949 73.8775 222 0.0000 2.726804 74.2001 223 0.0000 2.757009 75.0220 224 0.0000 2.766457 75.2791 225 0.0000 2.769410 75.3595 226 0.0000 2.796083 76.0853 227 0.0000 2.803850 76.2966 228 0.0000 2.812687 76.5371 229 0.0000 2.821090 76.7658 230 0.0000 2.833675 77.1082 231 0.0000 2.837388 77.2093 232 0.0000 2.843292 77.3699 233 0.0000 2.873902 78.2028 234 0.0000 2.893528 78.7369 235 0.0000 2.930618 79.7462 236 0.0000 2.962392 80.6108 237 0.0000 2.973332 80.9085 238 0.0000 3.002002 81.6886 239 0.0000 3.023301 82.2682 240 0.0000 3.040056 82.7241 241 0.0000 3.049138 82.9713 242 0.0000 3.065083 83.4051 243 0.0000 3.071396 83.5769 244 0.0000 3.085852 83.9703 245 0.0000 3.102842 84.4326 246 0.0000 3.115880 84.7874 247 0.0000 3.123084 84.9834 248 0.0000 3.131977 85.2254 249 0.0000 3.137268 85.3694 250 0.0000 3.161321 86.0239 251 0.0000 3.165613 86.1407 252 0.0000 3.171329 86.2962 253 0.0000 3.186843 86.7184 254 0.0000 3.203069 87.1599 255 0.0000 3.217209 87.5447 256 0.0000 3.234203 88.0071 257 0.0000 3.255146 88.5770 258 0.0000 3.265630 88.8623 259 0.0000 3.272740 89.0558 260 0.0000 3.277720 89.1913 261 0.0000 3.299075 89.7724 262 0.0000 3.309670 90.0607 263 0.0000 3.339344 90.8682 264 0.0000 3.343271 90.9750 265 0.0000 3.362911 91.5095 266 0.0000 3.376164 91.8701 267 0.0000 3.392943 92.3267 268 0.0000 3.401392 92.5566 269 0.0000 3.403525 92.6146 270 0.0000 3.425983 93.2257 271 0.0000 3.448118 93.8281 272 0.0000 3.465723 94.3071 273 0.0000 3.475590 94.5756 274 0.0000 3.499816 95.2348 275 0.0000 3.515576 95.6637 276 0.0000 3.537386 96.2572 277 0.0000 3.540234 96.3347 278 0.0000 3.558667 96.8363 279 0.0000 3.579201 97.3950 280 0.0000 3.643275 99.1385 281 0.0000 3.663986 99.7021 282 0.0000 3.685117 100.2771 283 0.0000 3.701451 100.7216 284 0.0000 3.727221 101.4228 285 0.0000 3.754910 102.1763 286 0.0000 3.780844 102.8820 287 0.0000 3.825197 104.0889 288 0.0000 3.843322 104.5821 289 0.0000 3.891654 105.8973 290 0.0000 3.918218 106.6201 291 0.0000 3.926421 106.8433 292 0.0000 3.927321 106.8678 293 0.0000 3.977753 108.2402 294 0.0000 3.997379 108.7742 295 0.0000 4.033476 109.7565 296 0.0000 4.045488 110.0833 297 0.0000 4.061275 110.5129 298 0.0000 4.102307 111.6294 299 0.0000 4.141515 112.6964 300 0.0000 4.161982 113.2533 301 0.0000 4.167442 113.4019 302 0.0000 4.175980 113.6342 303 0.0000 4.187183 113.9390 304 0.0000 4.202550 114.3572 305 0.0000 4.226738 115.0154 306 0.0000 4.229671 115.0952 307 0.0000 4.258441 115.8781 308 0.0000 4.292182 116.7962 309 0.0000 4.307419 117.2108 310 0.0000 4.335830 117.9839 311 0.0000 4.387103 119.3791 312 0.0000 4.416463 120.1781 313 0.0000 4.444796 120.9490 314 0.0000 4.476951 121.8240 315 0.0000 4.511933 122.7759 316 0.0000 4.540070 123.5416 317 0.0000 4.600006 125.1725 318 0.0000 4.614490 125.5667 319 0.0000 4.645552 126.4119 320 0.0000 4.704769 128.0233 321 0.0000 4.752818 129.3308 322 0.0000 4.832386 131.4959 323 0.0000 4.864772 132.3772 324 0.0000 4.880312 132.8000 325 0.0000 4.950533 134.7109 326 0.0000 4.985184 135.6537 327 0.0000 5.030797 136.8950 328 0.0000 5.104873 138.9107 329 0.0000 5.134590 139.7193 330 0.0000 5.154364 140.2574 331 0.0000 5.231177 142.3476 332 0.0000 5.273719 143.5052 333 0.0000 5.348133 145.5301 334 0.0000 5.435932 147.9192 335 0.0000 5.583505 151.9349 336 0.0000 21.958269 597.5149 337 0.0000 22.186051 603.7131 338 0.0000 22.286733 606.4528 339 0.0000 22.529422 613.0567 340 0.0000 22.554041 613.7266 341 0.0000 22.621313 615.5572 342 0.0000 22.668774 616.8487 343 0.0000 23.033114 626.7629 344 0.0000 23.583870 641.7497 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.022168 -272.7171 1 1.0000 -10.020677 -272.6765 2 1.0000 -10.019821 -272.6532 3 1.0000 -10.017484 -272.5896 4 1.0000 -10.015716 -272.5415 5 1.0000 -10.014682 -272.5134 6 1.0000 -9.995937 -272.0033 7 1.0000 -9.955177 -270.8941 8 1.0000 -9.937609 -270.4161 9 1.0000 -0.803825 -21.8732 10 1.0000 -0.780750 -21.2453 11 1.0000 -0.698720 -19.0131 12 1.0000 -0.686348 -18.6765 13 1.0000 -0.626271 -17.0417 14 1.0000 -0.556903 -15.1541 15 1.0000 -0.548331 -14.9209 16 1.0000 -0.478377 -13.0173 17 1.0000 -0.459831 -12.5126 18 1.0000 -0.419601 -11.4179 19 1.0000 -0.410685 -11.1753 20 1.0000 -0.406796 -11.0695 21 1.0000 -0.400853 -10.9078 22 1.0000 -0.381274 -10.3750 23 1.0000 -0.356544 -9.7021 24 1.0000 -0.338759 -9.2181 25 1.0000 -0.332563 -9.0495 26 1.0000 -0.328149 -8.9294 27 1.0000 -0.305026 -8.3002 28 1.0000 -0.286101 -7.7852 29 1.0000 -0.231074 -6.2878 30 1.0000 -0.223750 -6.0886 31 1.0000 -0.207999 -5.6599 32 1.0000 -0.090764 -2.4698 33 0.0000 -0.009214 -0.2507 34 0.0000 -0.000373 -0.0102 35 0.0000 0.045968 1.2509 36 0.0000 0.059151 1.6096 37 0.0000 0.070510 1.9187 38 0.0000 0.076016 2.0685 39 0.0000 0.093887 2.5548 40 0.0000 0.094889 2.5820 41 0.0000 0.110757 3.0139 42 0.0000 0.119814 3.2603 43 0.0000 0.127811 3.4779 44 0.0000 0.140521 3.8238 45 0.0000 0.144347 3.9279 46 0.0000 0.149166 4.0590 47 0.0000 0.161147 4.3850 48 0.0000 0.174409 4.7459 49 0.0000 0.175816 4.7842 50 0.0000 0.195046 5.3075 51 0.0000 0.206933 5.6309 52 0.0000 0.210979 5.7410 53 0.0000 0.217525 5.9192 54 0.0000 0.222772 6.0619 55 0.0000 0.232129 6.3165 56 0.0000 0.234319 6.3761 57 0.0000 0.247938 6.7467 58 0.0000 0.250972 6.8293 59 0.0000 0.268850 7.3158 60 0.0000 0.278343 7.5741 61 0.0000 0.291087 7.9209 62 0.0000 0.311231 8.4690 63 0.0000 0.311901 8.4873 64 0.0000 0.327840 8.9210 65 0.0000 0.335420 9.1272 66 0.0000 0.348173 9.4743 67 0.0000 0.358666 9.7598 68 0.0000 0.360990 9.8230 69 0.0000 0.369001 10.0410 70 0.0000 0.379467 10.3258 71 0.0000 0.386224 10.5097 72 0.0000 0.393630 10.7112 73 0.0000 0.407571 11.0906 74 0.0000 0.415978 11.3193 75 0.0000 0.420982 11.4555 76 0.0000 0.422665 11.5013 77 0.0000 0.430011 11.7012 78 0.0000 0.446533 12.1508 79 0.0000 0.452698 12.3185 80 0.0000 0.462443 12.5837 81 0.0000 0.463646 12.6165 82 0.0000 0.471678 12.8350 83 0.0000 0.482154 13.1201 84 0.0000 0.491646 13.3784 85 0.0000 0.496914 13.5217 86 0.0000 0.501674 13.6512 87 0.0000 0.514635 14.0039 88 0.0000 0.518367 14.1055 89 0.0000 0.532636 14.4938 90 0.0000 0.548552 14.9269 91 0.0000 0.566674 15.4200 92 0.0000 0.586736 15.9659 93 0.0000 0.597067 16.2470 94 0.0000 0.642485 17.4829 95 0.0000 0.646547 17.5934 96 0.0000 0.664040 18.0695 97 0.0000 0.674691 18.3593 98 0.0000 0.685971 18.6662 99 0.0000 0.710684 19.3387 100 0.0000 0.716095 19.4859 101 0.0000 0.726347 19.7649 102 0.0000 0.738235 20.0884 103 0.0000 0.742909 20.2156 104 0.0000 0.752747 20.4833 105 0.0000 0.788521 21.4567 106 0.0000 0.795842 21.6560 107 0.0000 0.807925 21.9848 108 0.0000 0.824627 22.4392 109 0.0000 0.840955 22.8836 110 0.0000 0.865044 23.5390 111 0.0000 0.875336 23.8191 112 0.0000 0.883699 24.0467 113 0.0000 0.887730 24.1564 114 0.0000 0.902855 24.5679 115 0.0000 0.927736 25.2450 116 0.0000 0.953693 25.9513 117 0.0000 0.971661 26.4403 118 0.0000 0.984529 26.7904 119 0.0000 1.004422 27.3317 120 0.0000 1.026965 27.9451 121 0.0000 1.041876 28.3509 122 0.0000 1.051369 28.6092 123 0.0000 1.054534 28.6953 124 0.0000 1.062158 28.9028 125 0.0000 1.081258 29.4225 126 0.0000 1.114345 30.3229 127 0.0000 1.136193 30.9174 128 0.0000 1.152217 31.3534 129 0.0000 1.165215 31.7071 130 0.0000 1.198971 32.6257 131 0.0000 1.200921 32.6787 132 0.0000 1.213544 33.0222 133 0.0000 1.218563 33.1588 134 0.0000 1.237632 33.6777 135 0.0000 1.248096 33.9624 136 0.0000 1.255601 34.1666 137 0.0000 1.265627 34.4395 138 0.0000 1.304677 35.5021 139 0.0000 1.317744 35.8576 140 0.0000 1.340003 36.4633 141 0.0000 1.382946 37.6319 142 0.0000 1.393238 37.9119 143 0.0000 1.400836 38.1187 144 0.0000 1.417100 38.5613 145 0.0000 1.442598 39.2551 146 0.0000 1.458530 39.6886 147 0.0000 1.470020 40.0013 148 0.0000 1.481748 40.3204 149 0.0000 1.496120 40.7115 150 0.0000 1.518712 41.3263 151 0.0000 1.531448 41.6728 152 0.0000 1.532909 41.7126 153 0.0000 1.547324 42.1048 154 0.0000 1.554981 42.3132 155 0.0000 1.566830 42.6356 156 0.0000 1.575661 42.8759 157 0.0000 1.608796 43.7776 158 0.0000 1.617552 44.0158 159 0.0000 1.637203 44.5505 160 0.0000 1.643982 44.7350 161 0.0000 1.651779 44.9472 162 0.0000 1.660308 45.1793 163 0.0000 1.673805 45.5465 164 0.0000 1.685722 45.8708 165 0.0000 1.692647 46.0593 166 0.0000 1.697279 46.1853 167 0.0000 1.703757 46.3616 168 0.0000 1.743447 47.4416 169 0.0000 1.748797 47.5872 170 0.0000 1.801710 49.0270 171 0.0000 1.820768 49.5456 172 0.0000 1.842446 50.1355 173 0.0000 1.879459 51.1427 174 0.0000 1.895927 51.5908 175 0.0000 1.909803 51.9684 176 0.0000 1.912151 52.0323 177 0.0000 1.958693 53.2987 178 0.0000 1.980716 53.8980 179 0.0000 2.016211 54.8639 180 0.0000 2.034492 55.3613 181 0.0000 2.042096 55.5682 182 0.0000 2.074128 56.4399 183 0.0000 2.076918 56.5158 184 0.0000 2.108101 57.3643 185 0.0000 2.138900 58.2024 186 0.0000 2.158622 58.7391 187 0.0000 2.177987 59.2660 188 0.0000 2.196982 59.7829 189 0.0000 2.200779 59.8862 190 0.0000 2.223591 60.5070 191 0.0000 2.230875 60.7052 192 0.0000 2.239663 60.9443 193 0.0000 2.286655 62.2230 194 0.0000 2.301018 62.6139 195 0.0000 2.325197 63.2718 196 0.0000 2.334400 63.5223 197 0.0000 2.356441 64.1220 198 0.0000 2.397479 65.2387 199 0.0000 2.403933 65.4144 200 0.0000 2.416753 65.7632 201 0.0000 2.426503 66.0285 202 0.0000 2.481759 67.5321 203 0.0000 2.484426 67.6047 204 0.0000 2.508980 68.2728 205 0.0000 2.515730 68.4565 206 0.0000 2.517912 68.5159 207 0.0000 2.542443 69.1834 208 0.0000 2.547622 69.3243 209 0.0000 2.568701 69.8979 210 0.0000 2.581626 70.2496 211 0.0000 2.597679 70.6864 212 0.0000 2.603601 70.8476 213 0.0000 2.606223 70.9189 214 0.0000 2.646509 72.0152 215 0.0000 2.648811 72.0778 216 0.0000 2.661202 72.4150 217 0.0000 2.666610 72.5621 218 0.0000 2.677287 72.8527 219 0.0000 2.696036 73.3629 220 0.0000 2.705989 73.6337 221 0.0000 2.714949 73.8775 222 0.0000 2.726804 74.2001 223 0.0000 2.757009 75.0220 224 0.0000 2.766457 75.2791 225 0.0000 2.769410 75.3595 226 0.0000 2.796083 76.0853 227 0.0000 2.803850 76.2966 228 0.0000 2.812687 76.5371 229 0.0000 2.821090 76.7658 230 0.0000 2.833675 77.1082 231 0.0000 2.837388 77.2093 232 0.0000 2.843292 77.3699 233 0.0000 2.873902 78.2028 234 0.0000 2.893528 78.7369 235 0.0000 2.930618 79.7462 236 0.0000 2.962392 80.6108 237 0.0000 2.973332 80.9085 238 0.0000 3.002002 81.6886 239 0.0000 3.023301 82.2682 240 0.0000 3.040056 82.7241 241 0.0000 3.049138 82.9713 242 0.0000 3.065083 83.4051 243 0.0000 3.071396 83.5769 244 0.0000 3.085852 83.9703 245 0.0000 3.102842 84.4326 246 0.0000 3.115880 84.7874 247 0.0000 3.123084 84.9834 248 0.0000 3.131977 85.2254 249 0.0000 3.137268 85.3694 250 0.0000 3.161321 86.0239 251 0.0000 3.165613 86.1407 252 0.0000 3.171329 86.2962 253 0.0000 3.186843 86.7184 254 0.0000 3.203069 87.1599 255 0.0000 3.217209 87.5447 256 0.0000 3.234203 88.0071 257 0.0000 3.255146 88.5770 258 0.0000 3.265630 88.8623 259 0.0000 3.272740 89.0558 260 0.0000 3.277720 89.1913 261 0.0000 3.299075 89.7724 262 0.0000 3.309670 90.0607 263 0.0000 3.339344 90.8682 264 0.0000 3.343271 90.9750 265 0.0000 3.362911 91.5095 266 0.0000 3.376164 91.8701 267 0.0000 3.392943 92.3267 268 0.0000 3.401392 92.5566 269 0.0000 3.403525 92.6146 270 0.0000 3.425983 93.2257 271 0.0000 3.448118 93.8281 272 0.0000 3.465723 94.3071 273 0.0000 3.475590 94.5756 274 0.0000 3.499816 95.2348 275 0.0000 3.515576 95.6637 276 0.0000 3.537386 96.2572 277 0.0000 3.540234 96.3347 278 0.0000 3.558667 96.8363 279 0.0000 3.579201 97.3950 280 0.0000 3.643275 99.1385 281 0.0000 3.663986 99.7021 282 0.0000 3.685117 100.2771 283 0.0000 3.701451 100.7216 284 0.0000 3.727221 101.4228 285 0.0000 3.754910 102.1763 286 0.0000 3.780844 102.8820 287 0.0000 3.825197 104.0889 288 0.0000 3.843322 104.5821 289 0.0000 3.891654 105.8973 290 0.0000 3.918218 106.6201 291 0.0000 3.926421 106.8433 292 0.0000 3.927321 106.8678 293 0.0000 3.977753 108.2402 294 0.0000 3.997379 108.7742 295 0.0000 4.033476 109.7565 296 0.0000 4.045488 110.0833 297 0.0000 4.061275 110.5129 298 0.0000 4.102307 111.6294 299 0.0000 4.141515 112.6964 300 0.0000 4.161982 113.2533 301 0.0000 4.167442 113.4019 302 0.0000 4.175980 113.6342 303 0.0000 4.187183 113.9390 304 0.0000 4.202550 114.3572 305 0.0000 4.226738 115.0154 306 0.0000 4.229671 115.0952 307 0.0000 4.258441 115.8781 308 0.0000 4.292182 116.7962 309 0.0000 4.307419 117.2108 310 0.0000 4.335830 117.9839 311 0.0000 4.387103 119.3791 312 0.0000 4.416463 120.1781 313 0.0000 4.444796 120.9490 314 0.0000 4.476951 121.8240 315 0.0000 4.511933 122.7759 316 0.0000 4.540070 123.5416 317 0.0000 4.600006 125.1725 318 0.0000 4.614490 125.5667 319 0.0000 4.645552 126.4119 320 0.0000 4.704769 128.0233 321 0.0000 4.752818 129.3308 322 0.0000 4.832386 131.4959 323 0.0000 4.864772 132.3772 324 0.0000 4.880312 132.8000 325 0.0000 4.950533 134.7109 326 0.0000 4.985184 135.6537 327 0.0000 5.030797 136.8950 328 0.0000 5.104873 138.9107 329 0.0000 5.134590 139.7193 330 0.0000 5.154364 140.2574 331 0.0000 5.231177 142.3476 332 0.0000 5.273719 143.5052 333 0.0000 5.348133 145.5301 334 0.0000 5.435932 147.9192 335 0.0000 5.583505 151.9349 336 0.0000 21.958269 597.5149 337 0.0000 22.186051 603.7131 338 0.0000 22.286733 606.4528 339 0.0000 22.529422 613.0567 340 0.0000 22.554041 613.7266 341 0.0000 22.621313 615.5572 342 0.0000 22.668774 616.8487 343 0.0000 23.033114 626.7629 344 0.0000 23.583870 641.7497 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.449542 0.000000 1 C : -0.038055 0.000000 2 H : 0.073762 0.000000 3 H : -0.221803 0.000000 4 H : 0.090703 0.000000 5 C : -0.374577 0.000000 6 H : 0.099436 0.000000 7 H : 0.014297 0.000000 8 H : 0.085733 0.000000 9 C : 0.180796 0.000000 10 C : -0.266624 0.000000 11 H : 0.109781 0.000000 12 C : -0.141563 0.000000 13 H : 0.110141 0.000000 14 C : -0.182994 0.000000 15 H : 0.120277 0.000000 16 C : -0.144679 0.000000 17 H : 0.117250 0.000000 18 C : -0.266507 0.000000 19 H : 0.084168 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.097559 s : 3.097559 pz : 0.860887 p : 3.194715 px : 0.963404 py : 1.370424 dz2 : 0.043207 d : 0.148059 dxz : 0.031520 dyz : 0.020124 dx2y2 : 0.032636 dxy : 0.020571 f0 : 0.000919 f : 0.009210 f+1 : 0.002386 f-1 : 0.001620 f+2 : 0.000702 f-2 : 0.000720 f+3 : 0.002222 f-3 : 0.000640 1 C s : 2.796332 s : 2.796332 pz : 1.004301 p : 3.076519 px : 1.057180 py : 1.015038 dz2 : 0.048225 d : 0.161140 dxz : 0.003394 dyz : 0.008393 dx2y2 : 0.026441 dxy : 0.074687 f0 : 0.000404 f : 0.004064 f+1 : 0.001128 f-1 : 0.000239 f+2 : 0.000696 f-2 : 0.000281 f+3 : 0.000593 f-3 : 0.000722 2 H s : 0.906083 s : 0.906083 pz : 0.011494 p : 0.020155 px : 0.004486 py : 0.004175 3 H s : 1.199009 s : 1.199009 pz : 0.005130 p : 0.022795 px : 0.005026 py : 0.012638 4 H s : 0.889510 s : 0.889510 pz : 0.004182 p : 0.019788 px : 0.009808 py : 0.005798 5 C s : 3.206827 s : 3.206827 pz : 0.998692 p : 3.097173 px : 1.056479 py : 1.042002 dz2 : 0.005679 d : 0.066797 dxz : 0.018255 dyz : 0.028349 dx2y2 : 0.004179 dxy : 0.010335 f0 : 0.000948 f : 0.003781 f+1 : 0.000902 f-1 : 0.000928 f+2 : 0.000225 f-2 : 0.000110 f+3 : 0.000061 f-3 : 0.000606 6 H s : 0.880763 s : 0.880763 pz : 0.004924 p : 0.019801 px : 0.008139 py : 0.006738 7 H s : 0.964316 s : 0.964316 pz : 0.007002 p : 0.021387 px : 0.004472 py : 0.009913 8 H s : 0.893710 s : 0.893710 pz : 0.005623 p : 0.020557 px : 0.008972 py : 0.005961 9 C s : 3.179924 s : 3.179924 pz : 0.868650 p : 2.516482 px : 0.867747 py : 0.780086 dz2 : 0.014615 d : 0.115683 dxz : 0.020231 dyz : 0.013516 dx2y2 : 0.032591 dxy : 0.034730 f0 : 0.000440 f : 0.007115 f+1 : 0.000788 f-1 : 0.001273 f+2 : 0.000879 f-2 : 0.001139 f+3 : 0.001672 f-3 : 0.000924 10 C s : 3.186597 s : 3.186597 pz : 1.034108 p : 2.972816 px : 0.985489 py : 0.953220 dz2 : 0.010020 d : 0.100220 dxz : 0.017713 dyz : 0.014085 dx2y2 : 0.026899 dxy : 0.031503 f0 : 0.000742 f : 0.006990 f+1 : 0.000390 f-1 : 0.001367 f+2 : 0.000720 f-2 : 0.001282 f+3 : 0.001693 f-3 : 0.000796 11 H s : 0.867209 s : 0.867209 pz : 0.006141 p : 0.023010 px : 0.011441 py : 0.005429 12 C s : 3.191090 s : 3.191090 pz : 0.960058 p : 2.846323 px : 0.914049 py : 0.972216 dz2 : 0.007375 d : 0.096969 dxz : 0.023364 dyz : 0.010883 dx2y2 : 0.035288 dxy : 0.020058 f0 : 0.000853 f : 0.007181 f+1 : 0.001079 f-1 : 0.000609 f+2 : 0.000874 f-2 : 0.001049 f+3 : 0.001883 f-3 : 0.000835 13 H s : 0.868116 s : 0.868116 pz : 0.007014 p : 0.021743 px : 0.003883 py : 0.010845 14 C s : 3.179589 s : 3.179589 pz : 0.996645 p : 2.903246 px : 0.959995 py : 0.946606 dz2 : 0.013703 d : 0.093065 dxz : 0.014427 dyz : 0.012801 dx2y2 : 0.019036 dxy : 0.033099 f0 : 0.000535 f : 0.007094 f+1 : 0.000819 f-1 : 0.001491 f+2 : 0.000817 f-2 : 0.001038 f+3 : 0.001391 f-3 : 0.001003 15 H s : 0.857649 s : 0.857649 pz : 0.005272 p : 0.022074 px : 0.010085 py : 0.006716 16 C s : 3.139243 s : 3.139243 pz : 0.990098 p : 2.905005 px : 0.955782 py : 0.959125 dz2 : 0.011374 d : 0.093490 dxz : 0.015118 dyz : 0.014054 dx2y2 : 0.026556 dxy : 0.026387 f0 : 0.000747 f : 0.006941 f+1 : 0.000397 f-1 : 0.001461 f+2 : 0.000691 f-2 : 0.001236 f+3 : 0.001696 f-3 : 0.000713 17 H s : 0.860388 s : 0.860388 pz : 0.005760 p : 0.022362 px : 0.011235 py : 0.005367 18 C s : 3.288467 s : 3.288467 pz : 0.970966 p : 2.866911 px : 0.939857 py : 0.956088 dz2 : 0.007868 d : 0.104136 dxz : 0.022010 dyz : 0.011242 dx2y2 : 0.042156 dxy : 0.020861 f0 : 0.000828 f : 0.006993 f+1 : 0.000989 f-1 : 0.000590 f+2 : 0.000851 f-2 : 0.001034 f+3 : 0.001833 f-3 : 0.000867 19 H s : 0.893755 s : 0.893755 pz : 0.007018 p : 0.022076 px : 0.003963 py : 0.011096 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 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 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 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 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 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 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 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 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 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 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.497438 0.000000 1 C : -0.503466 0.000000 2 H : 0.146511 0.000000 3 H : 0.023427 0.000000 4 H : 0.155827 0.000000 5 C : -0.331754 0.000000 6 H : 0.113532 0.000000 7 H : 0.075386 0.000000 8 H : 0.110626 0.000000 9 C : -0.080578 0.000000 10 C : -0.195224 0.000000 11 H : 0.139577 0.000000 12 C : -0.175526 0.000000 13 H : 0.142735 0.000000 14 C : -0.191563 0.000000 15 H : 0.142689 0.000000 16 C : -0.182636 0.000000 17 H : 0.141973 0.000000 18 C : -0.174016 0.000000 19 H : 0.139918 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.762121 s : 2.762121 pz : 0.973466 p : 3.055658 px : 0.964780 py : 1.117412 dz2 : 0.175012 d : 0.589845 dxz : 0.108159 dyz : 0.076715 dx2y2 : 0.109670 dxy : 0.120287 f0 : 0.010476 f : 0.089815 f+1 : 0.019788 f-1 : 0.009732 f+2 : 0.007861 f-2 : 0.013190 f+3 : 0.016677 f-3 : 0.012090 1 C s : 2.732749 s : 2.732749 pz : 0.982661 p : 3.082558 px : 1.103580 py : 0.996317 dz2 : 0.191877 d : 0.614108 dxz : 0.068447 dyz : 0.052545 dx2y2 : 0.146749 dxy : 0.154490 f0 : 0.007815 f : 0.074051 f+1 : 0.014518 f-1 : 0.004152 f+2 : 0.012266 f-2 : 0.011169 f+3 : 0.010157 f-3 : 0.013974 2 H s : 0.800045 s : 0.800045 pz : 0.030053 p : 0.053443 px : 0.012091 py : 0.011299 3 H s : 0.911622 s : 0.911622 pz : 0.014281 p : 0.064951 px : 0.013573 py : 0.037096 4 H s : 0.791379 s : 0.791379 pz : 0.011173 p : 0.052794 px : 0.024984 py : 0.016638 5 C s : 2.859303 s : 2.859303 pz : 1.040797 p : 3.165401 px : 1.061983 py : 1.062621 dz2 : 0.052834 d : 0.283621 dxz : 0.061070 dyz : 0.103708 dx2y2 : 0.021214 dxy : 0.044795 f0 : 0.004358 f : 0.023429 f+1 : 0.005688 f-1 : 0.004923 f+2 : 0.003772 f-2 : 0.001834 f+3 : 0.000305 f-3 : 0.002548 6 H s : 0.827387 s : 0.827387 pz : 0.013314 p : 0.059081 px : 0.025741 py : 0.020027 7 H s : 0.861605 s : 0.861605 pz : 0.018959 p : 0.063009 px : 0.013031 py : 0.031019 8 H s : 0.830382 s : 0.830382 pz : 0.014470 p : 0.058992 px : 0.027625 py : 0.016897 9 C s : 2.794025 s : 2.794025 pz : 0.881558 p : 2.833014 px : 0.980734 py : 0.970722 dz2 : 0.056696 d : 0.410568 dxz : 0.063410 dyz : 0.058832 dx2y2 : 0.109917 dxy : 0.121714 f0 : 0.003518 f : 0.042971 f+1 : 0.004302 f-1 : 0.004463 f+2 : 0.005918 f-2 : 0.006546 f+3 : 0.011487 f-3 : 0.006736 10 C s : 2.769391 s : 2.769391 pz : 0.966230 p : 2.996179 px : 1.007699 py : 1.022250 dz2 : 0.038553 d : 0.388232 dxz : 0.060866 dyz : 0.058044 dx2y2 : 0.110979 dxy : 0.119790 f0 : 0.004095 f : 0.041423 f+1 : 0.002935 f-1 : 0.004358 f+2 : 0.004843 f-2 : 0.007236 f+3 : 0.011489 f-3 : 0.006468 11 H s : 0.797050 s : 0.797050 pz : 0.016926 p : 0.063373 px : 0.031098 py : 0.015349 12 C s : 2.772303 s : 2.772303 pz : 0.922339 p : 2.962915 px : 1.069236 py : 0.971341 dz2 : 0.027103 d : 0.397822 dxz : 0.091704 dyz : 0.043690 dx2y2 : 0.137484 dxy : 0.097841 f0 : 0.003655 f : 0.042486 f+1 : 0.006807 f-1 : 0.001243 f+2 : 0.003655 f-2 : 0.007811 f+3 : 0.012521 f-3 : 0.006794 13 H s : 0.796413 s : 0.796413 pz : 0.019047 p : 0.060851 px : 0.011488 py : 0.030316 14 C s : 2.770255 s : 2.770255 pz : 0.959708 p : 2.989617 px : 1.013982 py : 1.015927 dz2 : 0.054538 d : 0.389359 dxz : 0.056604 dyz : 0.054456 dx2y2 : 0.093311 dxy : 0.130450 f0 : 0.003477 f : 0.042333 f+1 : 0.004201 f-1 : 0.004642 f+2 : 0.006074 f-2 : 0.006481 f+3 : 0.010305 f-3 : 0.007152 15 H s : 0.796099 s : 0.796099 pz : 0.014787 p : 0.061211 px : 0.027829 py : 0.018596 16 C s : 2.772105 s : 2.772105 pz : 0.941571 p : 2.975055 px : 1.007083 py : 1.026401 dz2 : 0.045568 d : 0.393251 dxz : 0.058240 dyz : 0.061068 dx2y2 : 0.115954 dxy : 0.112421 f0 : 0.004112 f : 0.042225 f+1 : 0.002945 f-1 : 0.004924 f+2 : 0.004956 f-2 : 0.007198 f+3 : 0.011583 f-3 : 0.006508 17 H s : 0.796963 s : 0.796963 pz : 0.015943 p : 0.061064 px : 0.030129 py : 0.014991 18 C s : 2.773240 s : 2.773240 pz : 0.923158 p : 2.964874 px : 1.066898 py : 0.974818 dz2 : 0.027435 d : 0.394763 dxz : 0.082139 dyz : 0.043667 dx2y2 : 0.143170 dxy : 0.098352 f0 : 0.003596 f : 0.041139 f+1 : 0.006274 f-1 : 0.001222 f+2 : 0.003622 f-2 : 0.007563 f+3 : 0.012184 f-3 : 0.006680 19 H s : 0.799270 s : 0.799270 pz : 0.019022 p : 0.060812 px : 0.011250 py : 0.030539 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 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 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 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 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 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 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 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 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 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 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.4495 6.0000 -0.4495 3.3525 3.3525 0.0000 1 C 6.0381 6.0000 -0.0381 3.8699 3.8699 -0.0000 2 H 0.9262 1.0000 0.0738 0.9482 0.9482 0.0000 3 H 1.2218 1.0000 -0.2218 0.9739 0.9739 -0.0000 4 H 0.9093 1.0000 0.0907 0.9435 0.9435 -0.0000 5 C 6.3746 6.0000 -0.3746 3.8469 3.8469 -0.0000 6 H 0.9006 1.0000 0.0994 0.9829 0.9829 -0.0000 7 H 0.9857 1.0000 0.0143 1.0291 1.0291 -0.0000 8 H 0.9143 1.0000 0.0857 0.9950 0.9950 -0.0000 9 C 5.8192 6.0000 0.1808 3.5836 3.5836 -0.0000 10 C 6.2666 6.0000 -0.2666 3.9264 3.9264 0.0000 11 H 0.8902 1.0000 0.1098 0.9868 0.9868 0.0000 12 C 6.1416 6.0000 -0.1416 3.9294 3.9294 0.0000 13 H 0.8899 1.0000 0.1101 0.9674 0.9674 0.0000 14 C 6.1830 6.0000 -0.1830 3.9212 3.9212 0.0000 15 H 0.8797 1.0000 0.1203 0.9634 0.9634 -0.0000 16 C 6.1447 6.0000 -0.1447 3.9033 3.9033 0.0000 17 H 0.8828 1.0000 0.1172 0.9633 0.9633 0.0000 18 C 6.2665 6.0000 -0.2665 4.0237 4.0237 -0.0000 19 H 0.9158 1.0000 0.0842 0.9914 0.9914 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3327 B( 0-C , 3-H ) : 0.1003 B( 0-C , 5-C ) : 0.9412 B( 0-C , 9-C ) : 0.8064 B( 1-C , 2-H ) : 0.9068 B( 1-C , 3-H ) : 0.7644 B( 1-C , 4-H ) : 0.8874 B( 5-C , 6-H ) : 0.9651 B( 5-C , 7-H ) : 0.9366 B( 5-C , 8-H ) : 0.9803 B( 9-C , 10-C ) : 1.3361 B( 9-C , 18-C ) : 1.3442 B( 10-C , 11-H ) : 0.9544 B( 10-C , 12-C ) : 1.4084 B( 12-C , 13-H ) : 0.9711 B( 12-C , 14-C ) : 1.4135 B( 14-C , 15-H ) : 0.9727 B( 14-C , 16-C ) : 1.3826 B( 16-C , 17-H ) : 0.9677 B( 16-C , 18-C ) : 1.4358 B( 18-C , 19-H ) : 0.9838 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 57 sec Total time .... 57.073 sec Sum of individual times .... 56.554 sec ( 99.1%) Fock matrix formation .... 54.543 sec ( 95.6%) Split-RI-J .... 5.566 sec ( 10.2% of F) Chain of spheres X .... 38.491 sec ( 70.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 3.637 sec ( 6.7% of F) Basis function eval. .... 0.530 sec ( 14.6% of XC) Density eval. .... 0.929 sec ( 25.5% of XC) XC-Functional eval. .... 0.043 sec ( 1.2% of XC) XC-Potential eval. .... 1.743 sec ( 47.9% of XC) Diagonalization .... 0.496 sec ( 0.9%) Density matrix formation .... 0.032 sec ( 0.1%) Population analysis .... 0.046 sec ( 0.1%) Initial guess .... 0.320 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 .... 0.236 sec ( 0.4%) Grid generation .... 0.880 sec ( 1.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.674549487749 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.660896322 0.321543066 0.338717492 2 C : -0.584713985 -0.310007762 -0.341569207 3 H : -0.016346007 -0.011519936 -0.003791993 4 H : -0.025950174 -0.036223031 0.003442628 5 H : -0.004233209 -0.009142697 -0.002263688 6 C : 0.028802435 0.012176045 -0.013734362 7 H : 0.007188142 -0.007563868 -0.005047839 8 H : -0.004807914 0.000594997 -0.001010843 9 H : -0.009980736 -0.005231857 0.003170605 10 C : -0.040041953 0.035474690 0.019340126 11 C : 0.006081768 0.013595614 0.006538648 12 H : -0.005270108 -0.000164716 0.000526607 13 C : 0.004438458 0.011205985 0.005302132 14 H : 0.000218647 -0.001776986 -0.001023757 15 C : -0.008323809 0.000010603 -0.001006651 16 H : 0.001173088 -0.000562335 -0.000449275 17 C : -0.011881089 0.000937577 -0.001000622 18 H : 0.001961472 0.000721436 0.000964192 19 C : -0.000202136 -0.016216315 -0.007985680 20 H : -0.000478149 0.002589565 0.001099587 Difference to translation invariance: : -0.0014689367 0.0004400737 0.0002181016 Norm of the cartesian gradient ... 1.1035445018 RMS gradient ... 0.1424669826 MAX gradient ... 0.6608963216 ------- TIMINGS ------- Total SCF gradient time ... 8.561 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.133 sec ( 1.6%) RI-J Coulomb gradient .... 0.776 sec ( 9.1%) COSX gradient .... 4.221 sec ( 49.3%) XC gradient .... 2.321 sec ( 27.1%) CPCM gradient .... 0.570 sec ( 6.7%) A-Matrix (El+Nuc) .... 0.019 sec ( 0.2%) Potential .... 0.551 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 .... 20 Number of internal coordinates .... 93 Current Energy .... -348.674549488 Eh Current gradient norm .... 1.103544502 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 .... 0.926060415 Lowest eigenvalues of augmented Hessian: -0.301670885 0.002029293 0.009068417 0.017172806 0.024015279 Length of the computed step .... 0.407506120 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.301671 iter: 1 x= -0.550651 g= 0.305491 f(x)= 0.076061 iter: 2 x= -0.763026 g= 0.129674 f(x)= 0.027539 iter: 3 x= -0.826999 g= 0.084601 f(x)= 0.005412 iter: 4 x= -0.830614 g= 0.076242 f(x)= 0.000276 iter: 5 x= -0.830624 g= 0.075813 f(x)= 0.000001 iter: 6 x= -0.830624 g= 0.075812 f(x)= 0.000000 iter: 7 x= -0.830624 g= 0.075812 f(x)= 0.000000 The output lambda is .... -0.830624 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0560019381 RMS(Int)= 0.6519167467 Iter 1: RMS(Cart)= 0.0179210555 RMS(Int)= 0.0085632400 Iter 2: RMS(Cart)= 0.0003026763 RMS(Int)= 0.0001940012 Iter 3: RMS(Cart)= 0.0000329400 RMS(Int)= 0.0000198593 Iter 4: RMS(Cart)= 0.0000034415 RMS(Int)= 0.0000020372 Iter 5: RMS(Cart)= 0.0000003657 RMS(Int)= 0.0000002104 Iter 6: RMS(Cart)= 0.0000000392 RMS(Int)= 0.0000000219 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0843701867 0.0001000000 NO MAX gradient 0.8067804970 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.2825948266 0.0040000000 NO ........................................................ Max(Bonds) 0.1495 Max(Angles) 1.11 Max(Dihed) 0.47 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.0700 -0.806780 0.1495 1.2195 2. B(H 2,C 1) 1.1177 -0.003311 0.0015 1.1192 3. B(H 3,C 1) 1.1172 -0.038883 0.0178 1.1350 4. B(H 4,C 1) 1.1202 0.001446 -0.0007 1.1195 5. B(C 5,C 0) 1.5513 0.017995 -0.0081 1.5432 6. B(H 6,C 5) 1.1134 0.011272 -0.0051 1.1083 7. B(H 7,C 5) 1.1136 0.000565 -0.0003 1.1133 8. B(H 8,C 5) 1.1098 0.009490 -0.0043 1.1055 9. B(C 9,C 0) 1.8867 0.071008 -0.0403 1.8464 10. B(C 10,C 9) 1.4091 0.018764 -0.0071 1.4020 11. B(H 11,C 10) 1.0812 -0.004442 0.0020 1.0831 12. B(C 12,C 10) 1.3978 0.005174 -0.0019 1.3959 13. B(H 13,C 12) 1.0825 -0.002066 0.0009 1.0834 14. B(C 14,C 12) 1.3963 0.010423 -0.0038 1.3926 15. B(H 15,C 14) 1.0825 -0.001425 0.0006 1.0831 16. B(C 16,C 14) 1.3972 0.005288 -0.0019 1.3953 17. B(H 17,C 16) 1.0822 -0.002331 0.0010 1.0832 18. B(C 18,C 16) 1.3992 0.010733 -0.0040 1.3952 19. B(C 18,C 9) 1.4021 0.011951 -0.0045 1.3977 20. B(H 19,C 18) 1.0814 -0.002738 0.0012 1.0826 21. A(C 5,C 0,C 9) 108.20 0.014477 -0.71 107.49 22. A(C 1,C 0,C 9) 109.47 -0.004847 0.28 109.75 23. A(C 1,C 0,C 5) 114.17 -0.013404 0.68 114.85 24. A(H 3,C 1,H 4) 106.41 0.018924 -0.92 105.49 25. A(H 2,C 1,H 3) 106.29 0.021567 -1.05 105.24 26. A(H 2,C 1,H 4) 104.84 0.013186 -0.64 104.19 27. A(C 0,C 1,H 4) 113.35 -0.002517 0.16 113.51 28. A(C 0,C 1,H 3) 113.42 -0.023022 1.11 114.52 29. A(C 0,C 1,H 2) 111.88 -0.022507 1.07 112.96 30. A(H 7,C 5,H 8) 107.64 0.001824 -0.07 107.57 31. A(H 6,C 5,H 8) 107.41 0.001264 -0.05 107.36 32. A(C 0,C 5,H 8) 109.46 -0.012409 0.64 110.10 33. A(H 6,C 5,H 7) 108.98 0.000649 -0.07 108.90 34. A(C 0,C 5,H 7) 111.55 0.002125 -0.11 111.44 35. A(C 0,C 5,H 6) 111.64 0.006382 -0.33 111.31 36. A(C 10,C 9,C 18) 119.00 -0.001539 0.06 119.07 37. A(C 0,C 9,C 18) 119.00 -0.009137 0.46 119.47 38. A(C 0,C 9,C 10) 121.99 0.010680 -0.53 121.46 39. A(H 11,C 10,C 12) 118.73 -0.002558 0.13 118.86 40. A(C 9,C 10,C 12) 120.41 -0.000041 -0.00 120.41 41. A(C 9,C 10,H 11) 120.86 0.002599 -0.12 120.73 42. A(H 13,C 12,C 14) 120.01 0.000662 -0.03 119.98 43. A(C 10,C 12,C 14) 120.06 -0.000584 0.03 120.09 44. A(C 10,C 12,H 13) 119.93 -0.000078 0.00 119.93 45. A(H 15,C 14,C 16) 120.08 -0.001272 0.06 120.14 46. A(C 12,C 14,C 16) 119.97 0.002584 -0.11 119.86 47. A(C 12,C 14,H 15) 119.94 -0.001312 0.06 120.00 48. A(H 17,C 16,C 18) 120.01 -0.000410 0.02 120.02 49. A(C 14,C 16,C 18) 120.10 0.000783 -0.03 120.06 50. A(C 14,C 16,H 17) 119.90 -0.000372 0.02 119.91 51. A(C 9,C 18,C 16) 120.45 -0.001204 0.05 120.51 52. A(C 16,C 18,H 19) 119.52 0.000009 0.00 119.52 53. A(C 9,C 18,H 19) 120.03 0.001195 -0.05 119.98 54. D(H 4,C 1,C 0,C 9) 177.61 -0.004060 0.18 177.79 55. D(H 4,C 1,C 0,C 5) -60.94 0.001850 -0.07 -61.00 56. D(H 2,C 1,C 0,C 9) 59.32 -0.003420 0.13 59.46 57. D(H 2,C 1,C 0,C 5) -179.23 0.002490 -0.11 -179.33 58. D(H 3,C 1,C 0,C 5) 60.55 0.007411 -0.32 60.23 59. D(H 3,C 1,C 0,C 9) -60.90 0.001502 -0.08 -60.98 60. D(H 6,C 5,C 0,C 1) 61.17 0.004014 -0.24 60.93 61. D(H 8,C 5,C 0,C 1) 179.95 0.001522 -0.09 179.86 62. D(H 8,C 5,C 0,C 9) -57.90 -0.003028 0.21 -57.69 63. D(H 7,C 5,C 0,C 1) -61.03 -0.002924 0.17 -60.86 64. D(H 7,C 5,C 0,C 9) 61.12 -0.007474 0.47 61.59 65. D(H 6,C 5,C 0,C 9) -176.68 -0.000536 0.06 -176.63 66. D(C 18,C 9,C 0,C 1) -176.86 -0.004537 0.24 -176.62 67. D(C 10,C 9,C 0,C 5) -122.18 0.006626 -0.38 -122.56 68. D(C 10,C 9,C 0,C 1) 2.81 -0.003606 0.18 2.98 69. D(C 18,C 9,C 0,C 5) 58.16 0.005696 -0.32 57.84 70. D(C 12,C 10,C 9,C 18) -0.12 -0.000474 0.03 -0.09 71. D(C 12,C 10,C 9,C 0) -179.79 -0.001380 0.09 -179.69 72. D(H 11,C 10,C 9,C 18) 179.87 -0.000316 0.02 179.89 73. D(H 11,C 10,C 9,C 0) 0.21 -0.001222 0.08 0.29 74. D(C 14,C 12,C 10,H 11) -179.93 0.000343 -0.02 -179.95 75. D(C 14,C 12,C 10,C 9) 0.06 0.000498 -0.03 0.03 76. D(H 13,C 12,C 10,H 11) 0.02 0.000137 -0.01 0.01 77. D(H 13,C 12,C 10,C 9) -179.98 0.000292 -0.02 -180.00 78. D(C 16,C 14,C 12,H 13) -179.94 0.000105 -0.01 -179.94 79. D(C 16,C 14,C 12,C 10) 0.02 -0.000102 0.01 0.02 80. D(H 15,C 14,C 12,H 13) -0.00 0.000143 -0.01 -0.01 81. D(H 15,C 14,C 12,C 10) 179.95 -0.000064 0.00 179.95 82. D(C 18,C 16,C 14,C 12) -0.04 -0.000314 0.02 -0.01 83. D(H 17,C 16,C 14,H 15) -0.04 -0.000072 0.00 -0.03 84. D(H 17,C 16,C 14,C 12) 179.89 -0.000035 0.00 179.90 85. D(C 18,C 16,C 14,H 15) -179.97 -0.000351 0.02 -179.95 86. D(H 19,C 18,C 16,H 17) -0.14 0.000312 -0.02 -0.16 87. D(C 9,C 18,C 16,H 17) -179.95 0.000052 -0.00 -179.96 88. D(C 9,C 18,C 16,C 14) -0.02 0.000331 -0.02 -0.05 89. D(H 19,C 18,C 9,C 10) -179.71 -0.000201 0.01 -179.70 90. D(H 19,C 18,C 9,C 0) -0.04 0.000744 -0.05 -0.09 91. D(H 19,C 18,C 16,C 14) 179.79 0.000591 -0.04 179.75 92. D(C 16,C 18,C 9,C 10) 0.10 0.000057 -0.00 0.10 93. D(C 16,C 18,C 9,C 0) 179.78 0.001003 -0.07 179.71 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.032600 0.176198 -0.614444 C 0.939027 0.710032 -0.106252 H 0.840994 0.830265 1.002156 H 1.164689 1.750269 -0.500180 H 1.886936 0.128799 -0.236498 C 0.063240 -0.026196 -2.141318 H 0.919522 -0.677171 -2.408350 H 0.168621 0.945297 -2.674780 H -0.853455 -0.516003 -2.517858 C -1.543527 1.184064 -0.282057 C -1.472557 2.405134 0.403235 H -0.521929 2.789873 0.751698 C -2.629919 3.146199 0.648118 H -2.566127 4.088746 1.178422 C -3.865835 2.675218 0.212362 H -4.762988 3.251097 0.403863 C -3.945316 1.460390 -0.469399 H -4.906463 1.092482 -0.807232 C -2.788795 0.719290 -0.714231 H -2.861188 -0.224042 -1.240472 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.061604 0.332965 -1.161132 1 C 6.0000 0 12.011 1.774504 1.341766 -0.200787 2 H 1.0000 0 1.008 1.589247 1.568974 1.893800 3 H 1.0000 0 1.008 2.200943 3.307529 -0.945203 4 H 1.0000 0 1.008 3.565792 0.243395 -0.446917 5 C 6.0000 0 12.011 0.119505 -0.049503 -4.046505 6 H 1.0000 0 1.008 1.737645 -1.279669 -4.551123 7 H 1.0000 0 1.008 0.318648 1.786352 -5.054602 8 H 1.0000 0 1.008 -1.612796 -0.975104 -4.758063 9 C 6.0000 0 12.011 -2.916843 2.237556 -0.533011 10 C 6.0000 0 12.011 -2.782730 4.545045 0.762004 11 H 1.0000 0 1.008 -0.986303 5.272096 1.420503 12 C 6.0000 0 12.011 -4.969827 5.945455 1.224765 13 H 1.0000 0 1.008 -4.849278 7.726610 2.226894 14 C 6.0000 0 12.011 -7.305369 5.055429 0.401307 15 H 1.0000 0 1.008 -9.000742 6.143682 0.763190 16 C 6.0000 0 12.011 -7.455567 2.759738 -0.887036 17 H 1.0000 0 1.008 -9.271871 2.064492 -1.525447 18 C 6.0000 0 12.011 -5.270059 1.359261 -1.349701 19 H 1.0000 0 1.008 -5.406862 -0.423378 -2.344152 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.219547747422 0.00000000 0.00000000 H 2 1 0 1.119211445530 112.94966173 0.00000000 H 2 1 3 1.134987180891 114.51708024 239.55867374 H 2 1 3 1.119520811416 113.50573701 118.32592845 C 1 2 3 1.543208344203 114.84880131 180.67145651 H 6 1 2 1.108284844389 111.30968497 60.92972015 H 6 1 2 1.113321562658 111.43994677 299.14205728 H 6 1 2 1.105451166729 110.09802454 179.86137779 C 1 2 3 1.846395429864 109.75532550 59.45892263 C 10 1 2 1.402025597513 121.46469473 2.98255093 H 11 10 1 1.083117943899 120.73371118 0.28922235 C 11 10 1 1.395933586711 120.40661786 180.30490236 H 13 11 10 1.083368168638 119.92851813 179.99779650 C 13 11 10 1.392549460419 120.09234488 0.03073925 H 15 13 11 1.083139913908 119.99855657 179.95299007 C 15 13 11 1.395321546201 119.86209483 0.00000000 H 17 15 13 1.083185471306 119.91088600 179.89670531 C 17 15 13 1.395246523738 120.06443762 0.00000000 H 19 17 15 1.082610601437 119.51786502 179.75306715 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.304611249868 0.00000000 0.00000000 H 2 1 0 2.115003118002 112.94966173 0.00000000 H 2 1 3 2.144814937395 114.51708024 239.55867374 H 2 1 3 2.115587734801 113.50573701 118.32592845 C 1 2 3 2.916241138126 114.84880131 180.67145651 H 6 1 2 2.094354834272 111.30968497 60.92972015 H 6 1 2 2.103872852412 111.43994677 299.14205728 H 6 1 2 2.088999959541 110.09802454 179.86137779 C 1 2 3 3.489181697367 109.75532550 59.45892263 C 10 1 2 2.649444412048 121.46469473 2.98255093 H 11 10 1 2.046796284704 120.73371118 0.28922235 C 11 10 1 2.637932180026 120.40661786 180.30490236 H 13 11 10 2.047269140934 119.92851813 179.99779650 C 13 11 10 2.631537108131 120.09234488 0.03073925 H 15 13 11 2.046837802005 119.99855657 179.95299007 C 15 13 11 2.636775591079 119.86209483 0.00000000 H 17 15 13 2.046923893011 119.91088600 179.89670531 C 17 15 13 2.636633819170 120.06443762 0.00000000 H 19 17 15 2.045837546396 119.51786502 179.75306715 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.716e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.029 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21668 ( 0.0 sec) 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 ... 21668 Total number of batches ... 350 Average number of points per batch ... 61 Average number of grid points per atom ... 1083 Average number of shells per batch ... 97.64 (68.28%) Average number of basis functions per batch ... 240.00 (69.57%) Average number of large shells per batch ... 76.64 (78.49%) Average number of large basis fcns per batch ... 184.87 (77.03%) Maximum spatial batch extension ... 15.21, 17.76, 12.30 au Average spatial batch extension ... 0.35, 0.40, 0.34 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8066 ( 0.0 sec) 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 ... 8066 Total number of batches ... 134 Average number of points per batch ... 60 Average number of grid points per atom ... 403 Average number of shells per batch ... 98.17 (68.65%) Average number of basis functions per batch ... 240.39 (69.68%) Average number of large shells per batch ... 77.50 (78.95%) Average number of large basis fcns per batch ... 186.17 (77.44%) Maximum spatial batch extension ... 17.18, 14.06, 12.48 au Average spatial batch extension ... 0.50, 0.54, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10271 ( 0.0 sec) 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 ... 10271 Total number of batches ... 168 Average number of points per batch ... 61 Average number of grid points per atom ... 514 Average number of shells per batch ... 99.32 (69.45%) Average number of basis functions per batch ... 244.23 (70.79%) Average number of large shells per batch ... 78.64 (79.18%) Average number of large basis fcns per batch ... 189.91 (77.76%) Maximum spatial batch extension ... 18.38, 15.26, 13.29 au Average spatial batch extension ... 0.47, 0.51, 0.42 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18887 ( 0.0 sec) 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 ... 18887 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 98.05 (68.57%) Average number of basis functions per batch ... 240.87 (69.82%) Average number of large shells per batch ... 76.72 (78.24%) Average number of large basis fcns per batch ... 184.67 (76.67%) Maximum spatial batch extension ... 14.55, 16.56, 12.09 au Average spatial batch extension ... 0.38, 0.40, 0.34 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 = 0.322 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 680 GEPOL Volume ... 1157.9888 GEPOL Surface-area ... 631.1890 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- 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 -348.8045548617 0.000000000000 0.17457158 0.00191221 0.0575211 0.042004748 1 -348.8113981736 -0.006843311918 0.07447473 0.00087204 0.0510151 0.036279139 2 -348.8189297880 -0.007531614417 0.17776041 0.00193394 0.0491915 0.030375187 3 -348.8284830105 -0.009553222462 0.10233816 0.00148278 0.0243810 0.017857083 4 -348.8341048838 -0.005621873344 0.05269603 0.00054418 0.0111209 0.004531673 5 -348.8342038733 -0.000098989471 0.01116647 0.00017815 0.0042189 0.001566204 6 -348.8342145431 -0.000010669788 0.00593110 0.00007618 0.0010098 0.000478132 7 -348.8342176787 -0.000003135587 0.01227368 0.00017648 0.0008269 0.000447319 8 -348.8342188093 -0.000001130645 0.00328363 0.00004111 0.0029578 0.000589287 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 9 -348.83422068 -0.0000018674 0.000277 0.000277 0.003294 0.000055 *** Restarting incremental Fock matrix formation *** 10 -348.83422205 -0.0000013768 0.000508 0.000170 0.005125 0.000072 11 -348.83422182 0.0000002303 0.000937 0.000171 0.002115 0.000031 12 -348.83422235 -0.0000005277 0.000193 0.000064 0.002001 0.000031 13 -348.83422238 -0.0000000248 0.000308 0.000038 0.001320 0.000015 14 -348.83422243 -0.0000000531 0.000030 0.000027 0.001108 0.000020 15 -348.83422243 -0.0000000006 0.000067 0.000012 0.000190 0.000003 16 -348.83422244 -0.0000000109 0.000008 0.000006 0.000076 0.000001 17 -348.83422244 0.0000000030 0.000026 0.000005 0.000046 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84111 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84111 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4206 Average number of shells per batch ... 92.49 (64.68%) Average number of basis functions per batch ... 226.06 (65.52%) Average number of large shells per batch ... 70.92 (76.68%) Average number of large basis fcns per batch ... 169.15 (74.83%) Maximum spatial batch extension ... 14.53, 12.63, 11.38 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000337305 Integrated number of electrons ... 66.000074411 Previous integrated no of electrons ... 65.994398798 Old exchange energy = -5.890080301 Eh New exchange energy = -5.890062507 Eh Exchange energy change after final integration = 0.000017794 Eh Total energy after final integration = -348.834541953 Eh Final COS-X integration done in = 4.158 sec Total Energy : -348.83454195 Eh -9492.27046 eV Last Energy change ... -4.8769e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.2736e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 56 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.834541952791 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.298938374 0.104972186 0.132890618 2 C : -0.232004272 -0.121222719 -0.139988847 3 H : -0.008213255 -0.005331292 0.005857007 4 H : -0.012864570 -0.011801056 -0.000593591 5 H : 0.003515589 -0.007282111 0.000052491 6 C : 0.017249254 0.003815532 -0.018173022 7 H : 0.004964395 -0.005654705 -0.002578562 8 H : -0.004176717 0.001923809 0.001617153 9 H : -0.007946747 -0.004093171 0.002051461 10 C : -0.056856624 0.040195794 0.017822418 11 C : 0.006435990 0.006543867 0.002567917 12 H : -0.002928228 0.000198323 0.000825164 13 C : 0.001915730 0.008503546 0.003517988 14 H : 0.000156028 -0.001407532 -0.000637733 15 C : -0.004301947 -0.000880153 -0.000962608 16 H : 0.000873020 -0.000304110 -0.000341383 17 C : -0.009699063 0.001580490 -0.000333497 18 H : 0.001323714 0.000577111 0.000687438 19 C : 0.002675524 -0.011832125 -0.004850210 20 H : -0.000366237 0.001842456 0.000756954 Difference to translation invariance: : -0.0013100403 0.0003441372 0.0001871573 Norm of the cartesian gradient ... 0.4616571707 RMS gradient ... 0.0595996845 MAX gradient ... 0.2989383743 ------- TIMINGS ------- Total SCF gradient time ... 8.415 sec One electron gradient .... 0.084 sec ( 1.0%) Prescreening matrices .... 0.135 sec ( 1.6%) RI-J Coulomb gradient .... 0.776 sec ( 9.2%) COSX gradient .... 4.208 sec ( 50.0%) XC gradient .... 2.252 sec ( 26.8%) CPCM gradient .... 0.488 sec ( 5.8%) A-Matrix (El+Nuc) .... 0.015 sec ( 0.2%) Potential .... 0.473 sec ( 5.6%) ------------------------------------------------------------------------------ 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 .... 20 Number of internal coordinates .... 93 Current Energy .... -348.834541953 Eh Current gradient norm .... 0.461657171 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 .... 0.899835905 Lowest eigenvalues of augmented Hessian: -0.096713974 0.002078172 0.009072280 0.017171194 0.024016281 Length of the computed step .... 0.484786775 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.096714 iter: 1 x= -0.165926 g= 2.095289 f(x)= 0.145018 iter: 2 x= -0.225006 g= 0.864674 f(x)= 0.051085 iter: 3 x= -0.250970 g= 0.486741 f(x)= 0.012638 iter: 4 x= -0.254268 g= 0.391956 f(x)= 0.001293 iter: 5 x= -0.254312 g= 0.381817 f(x)= 0.000017 iter: 6 x= -0.254312 g= 0.381684 f(x)= 0.000000 iter: 7 x= -0.254312 g= 0.381684 f(x)= 0.000000 The output lambda is .... -0.254312 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0737017477 RMS(Int)= 0.6521494754 Iter 1: RMS(Cart)= 0.0003121884 RMS(Int)= 0.0002128071 Iter 2: RMS(Cart)= 0.0000188632 RMS(Int)= 0.0000106715 Iter 3: RMS(Cart)= 0.0000009454 RMS(Int)= 0.0000005529 Iter 4: RMS(Cart)= 0.0000000587 RMS(Int)= 0.0000000309 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1599924650 0.0000050000 NO RMS gradient 0.0342592723 0.0001000000 NO MAX gradient 0.3184754246 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.2395794692 0.0040000000 NO ........................................................ Max(Bonds) 0.1268 Max(Angles) 0.95 Max(Dihed) 0.64 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.2195 -0.318475 0.0883 1.3078 2. B(H 2,C 1) 1.1192 0.005931 -0.0098 1.1094 3. B(H 3,C 1) 1.1350 -0.013142 0.0044 1.1394 4. B(H 4,C 1) 1.1195 0.006810 -0.0093 1.1102 5. B(C 5,C 0) 1.5432 0.018116 -0.0188 1.5244 6. B(H 6,C 5) 1.1083 0.007843 -0.0070 1.1012 7. B(H 7,C 5) 1.1133 0.000519 -0.0005 1.1128 8. B(H 8,C 5) 1.1055 0.007644 -0.0074 1.0981 9. B(C 9,C 0) 1.8464 0.076993 -0.1268 1.7196 10. B(C 10,C 9) 1.4020 0.010234 -0.0063 1.3957 11. B(H 11,C 10) 1.0831 -0.002196 0.0015 1.0846 12. B(C 12,C 10) 1.3959 0.004016 -0.0029 1.3931 13. B(H 13,C 12) 1.0834 -0.001556 0.0014 1.0848 14. B(C 14,C 12) 1.3925 0.006677 -0.0044 1.3882 15. B(H 15,C 14) 1.0831 -0.001013 0.0009 1.0840 16. B(C 16,C 14) 1.3953 0.003160 -0.0020 1.3933 17. B(H 17,C 16) 1.0832 -0.001624 0.0014 1.0846 18. B(C 18,C 16) 1.3952 0.008272 -0.0059 1.3893 19. B(C 18,C 9) 1.3977 0.006120 -0.0036 1.3941 20. B(H 19,C 18) 1.0826 -0.001921 0.0017 1.0843 21. A(C 5,C 0,C 9) 107.49 0.005418 -0.23 107.26 22. A(C 1,C 0,C 9) 109.76 -0.002675 0.14 109.90 23. A(C 1,C 0,C 5) 114.85 -0.002599 -0.19 114.66 24. A(H 3,C 1,H 4) 105.49 0.009446 -0.70 104.80 25. A(H 2,C 1,H 3) 105.23 0.010953 -0.80 104.43 26. A(H 2,C 1,H 4) 104.19 0.004716 -0.21 103.99 27. A(C 0,C 1,H 4) 113.51 0.001206 -0.22 113.28 28. A(C 0,C 1,H 3) 114.52 -0.012236 0.95 115.47 29. A(C 0,C 1,H 2) 112.95 -0.010977 0.78 113.73 30. A(H 7,C 5,H 8) 107.57 0.002517 -0.24 107.33 31. A(H 6,C 5,H 8) 107.36 0.001399 -0.17 107.19 32. A(C 0,C 5,H 8) 110.10 -0.008179 0.83 110.93 33. A(H 6,C 5,H 7) 108.90 0.002807 -0.51 108.39 34. A(C 0,C 5,H 7) 111.44 -0.002345 0.47 111.91 35. A(C 0,C 5,H 6) 111.31 0.003972 -0.40 110.91 36. A(C 10,C 9,C 18) 119.07 0.001028 -0.20 118.87 37. A(C 0,C 9,C 18) 119.47 -0.005130 0.42 119.89 38. A(C 0,C 9,C 10) 121.46 0.004106 -0.22 121.24 39. A(H 11,C 10,C 12) 118.86 -0.001428 0.12 118.98 40. A(C 9,C 10,C 12) 120.41 -0.000813 0.11 120.52 41. A(C 9,C 10,H 11) 120.73 0.002241 -0.23 120.50 42. A(H 13,C 12,C 14) 119.98 0.000735 -0.08 119.90 43. A(C 10,C 12,C 14) 120.09 -0.000856 0.10 120.19 44. A(C 10,C 12,H 13) 119.93 0.000122 -0.02 119.91 45. A(H 15,C 14,C 16) 120.14 -0.001154 0.11 120.25 46. A(C 12,C 14,C 16) 119.86 0.002493 -0.25 119.61 47. A(C 12,C 14,H 15) 120.00 -0.001339 0.14 120.14 48. A(H 17,C 16,C 18) 120.02 0.000188 -0.04 119.98 49. A(C 14,C 16,C 18) 120.06 -0.000244 0.06 120.12 50. A(C 14,C 16,H 17) 119.91 0.000057 -0.02 119.89 51. A(C 9,C 18,C 16) 120.51 -0.001607 0.18 120.69 52. A(C 16,C 18,H 19) 119.52 0.000356 -0.05 119.47 53. A(C 9,C 18,H 19) 119.98 0.001252 -0.13 119.84 54. D(H 4,C 1,C 0,C 9) 177.78 -0.002752 0.29 178.07 55. D(H 4,C 1,C 0,C 5) -61.00 0.000472 -0.03 -61.03 56. D(H 2,C 1,C 0,C 9) 59.46 -0.001836 0.15 59.61 57. D(H 2,C 1,C 0,C 5) -179.33 0.001387 -0.17 -179.50 58. D(H 3,C 1,C 0,C 5) 60.23 0.004584 -0.40 59.83 59. D(H 3,C 1,C 0,C 9) -60.98 0.001361 -0.08 -61.06 60. D(H 6,C 5,C 0,C 1) 60.93 0.001380 0.04 60.97 61. D(H 8,C 5,C 0,C 1) 179.86 0.000342 0.11 179.97 62. D(H 8,C 5,C 0,C 9) -57.70 -0.000783 -0.00 -57.70 63. D(H 7,C 5,C 0,C 1) -60.86 -0.003371 0.64 -60.22 64. D(H 7,C 5,C 0,C 9) 61.59 -0.004495 0.53 62.11 65. D(H 6,C 5,C 0,C 9) -176.63 0.000256 -0.08 -176.70 66. D(C 18,C 9,C 0,C 1) -176.62 0.000277 -0.41 -177.03 67. D(C 10,C 9,C 0,C 5) -122.56 0.002300 -0.23 -122.79 68. D(C 10,C 9,C 0,C 1) 2.98 0.000960 -0.52 2.46 69. D(C 18,C 9,C 0,C 5) 57.84 0.001617 -0.12 57.72 70. D(C 12,C 10,C 9,C 18) -0.09 -0.000377 0.07 -0.02 71. D(C 12,C 10,C 9,C 0) -179.70 -0.001033 0.18 -179.52 72. D(H 11,C 10,C 9,C 18) 179.89 -0.000326 0.07 179.96 73. D(H 11,C 10,C 9,C 0) 0.29 -0.000982 0.18 0.47 74. D(C 14,C 12,C 10,H 11) -179.95 0.000337 -0.07 -180.02 75. D(C 14,C 12,C 10,C 9) 0.03 0.000388 -0.07 -0.04 76. D(H 13,C 12,C 10,H 11) 0.01 0.000075 -0.01 0.01 77. D(H 13,C 12,C 10,C 9) 180.00 0.000125 -0.01 179.99 78. D(C 16,C 14,C 12,H 13) -179.94 0.000185 -0.05 -179.99 79. D(C 16,C 14,C 12,C 10) 0.02 -0.000078 0.01 0.04 80. D(H 15,C 14,C 12,H 13) -0.01 0.000203 -0.05 -0.06 81. D(H 15,C 14,C 12,C 10) 179.95 -0.000060 0.01 179.97 82. D(C 18,C 16,C 14,C 12) -0.01 -0.000240 0.04 0.03 83. D(H 17,C 16,C 14,H 15) -0.03 -0.000033 0.00 -0.03 84. D(H 17,C 16,C 14,C 12) 179.90 -0.000015 0.00 179.90 85. D(C 18,C 16,C 14,H 15) -179.95 -0.000257 0.04 -179.90 86. D(H 19,C 18,C 16,H 17) -0.16 0.000233 -0.04 -0.20 87. D(C 9,C 18,C 16,H 17) -179.96 0.000025 -0.00 -179.96 88. D(C 9,C 18,C 16,C 14) -0.05 0.000250 -0.04 -0.09 89. D(H 19,C 18,C 9,C 10) -179.70 -0.000150 0.03 -179.67 90. D(H 19,C 18,C 9,C 0) -0.09 0.000530 -0.09 -0.17 91. D(H 19,C 18,C 16,C 14) 179.75 0.000458 -0.08 179.67 92. D(C 16,C 18,C 9,C 10) 0.10 0.000057 -0.01 0.09 93. D(C 16,C 18,C 9,C 0) 179.71 0.000737 -0.12 179.59 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.114539 0.196006 -0.608788 C 0.931754 0.763543 -0.066976 H 0.850826 0.891951 1.032025 H 1.180945 1.804862 -0.456629 H 1.866398 0.179513 -0.200788 C -0.020940 -0.002077 -2.117324 H 0.828523 -0.653278 -2.376301 H 0.100198 0.963985 -2.656162 H -0.928424 -0.482133 -2.506917 C -1.517297 1.142998 -0.304559 C -1.437185 2.355615 0.381889 H -0.480444 2.728144 0.731422 C -2.584684 3.105887 0.628893 H -2.511009 4.046901 1.163470 C -3.822224 2.653120 0.192405 H -4.714650 3.237376 0.385585 C -3.909904 1.443514 -0.493516 H -4.874657 1.084576 -0.835173 C -2.764631 0.695906 -0.737848 H -2.845727 -0.246468 -1.267929 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.216447 0.370398 -1.150442 1 C 6.0000 0 12.011 1.760760 1.442887 -0.126567 2 H 1.0000 0 1.008 1.607829 1.685543 1.950245 3 H 1.0000 0 1.008 2.231662 3.410695 -0.862903 4 H 1.0000 0 1.008 3.526981 0.339230 -0.379434 5 C 6.0000 0 12.011 -0.039571 -0.003925 -4.001162 6 H 1.0000 0 1.008 1.565682 -1.234516 -4.490559 7 H 1.0000 0 1.008 0.189347 1.821667 -5.019419 8 H 1.0000 0 1.008 -1.754467 -0.911100 -4.737387 9 C 6.0000 0 12.011 -2.867275 2.159952 -0.575532 10 C 6.0000 0 12.011 -2.715886 4.451467 0.721666 11 H 1.0000 0 1.008 -0.907908 5.155444 1.382187 12 C 6.0000 0 12.011 -4.884345 5.869275 1.188436 13 H 1.0000 0 1.008 -4.745119 7.647534 2.198640 14 C 6.0000 0 12.011 -7.222956 5.013671 0.363592 15 H 1.0000 0 1.008 -8.909398 6.117754 0.728649 16 C 6.0000 0 12.011 -7.388648 2.727847 -0.932610 17 H 1.0000 0 1.008 -9.211766 2.049551 -1.578248 18 C 6.0000 0 12.011 -5.224396 1.315072 -1.394330 19 H 1.0000 0 1.008 -5.377645 -0.465756 -2.396038 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.307817326240 0.00000000 0.00000000 H 2 1 0 1.109433683461 113.71954502 0.00000000 H 2 1 3 1.139416775797 115.46038057 239.31282685 H 2 1 3 1.110205292144 113.28461226 118.45612640 C 1 2 3 1.524361889348 114.66126706 180.50949824 H 6 1 2 1.101235478645 110.91200216 60.96588747 H 6 1 2 1.112788026337 111.90504458 299.78811982 H 6 1 2 1.098072662732 110.92703600 179.96719187 C 1 2 3 1.719615435550 109.89767203 59.61752882 C 10 1 2 1.395732283363 121.24102211 2.45838204 H 11 10 1 1.084575336681 120.50074954 0.46920513 C 11 10 1 1.393080519652 120.51980053 180.48330560 H 13 11 10 1.084761450279 119.90972137 179.99090010 C 13 11 10 1.388172896055 120.19330886 359.96276316 H 15 13 11 1.084019674305 120.13894591 179.96511799 C 15 13 11 1.393313252955 119.60719220 0.03602751 H 17 15 13 1.084580168498 119.89209276 179.89751392 C 17 15 13 1.389340229629 120.12285162 0.02681451 H 19 17 15 1.084265040541 119.47255227 179.67300341 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.471416579792 0.00000000 0.00000000 H 2 1 0 2.096525825489 113.71954502 0.00000000 H 2 1 3 2.153185658652 115.46038057 239.31282685 H 2 1 3 2.097983954582 113.28461226 118.45612640 C 1 2 3 2.880626499854 114.66126706 180.50949824 H 6 1 2 2.081033463597 110.91200216 60.96588747 H 6 1 2 2.102864614885 111.90504458 299.78811982 H 6 1 2 2.075056607709 110.92703600 179.96719187 C 1 2 3 3.249602228853 109.89767203 59.61752882 C 10 1 2 2.637551771828 121.24102211 2.45838204 H 11 10 1 2.049550357932 120.50074954 0.46920513 C 11 10 1 2.632540664644 120.51980053 180.48330560 H 13 11 10 2.049902061663 119.90972137 179.99090010 C 13 11 10 2.623266600077 120.19330886 359.96276316 H 15 13 11 2.048500308218 120.13894591 179.96511799 C 15 13 11 2.632980466848 119.60719220 0.03602751 H 17 15 13 2.049559488743 119.89209276 179.89751392 C 17 15 13 2.625472540838 120.12285162 0.02681451 H 19 17 15 2.048963983207 119.47255227 179.67300341 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.283e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21643 ( 0.0 sec) 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 ... 21643 Total number of batches ... 350 Average number of points per batch ... 61 Average number of grid points per atom ... 1082 Average number of shells per batch ... 98.67 (69.00%) Average number of basis functions per batch ... 243.16 (70.48%) Average number of large shells per batch ... 77.98 (79.03%) Average number of large basis fcns per batch ... 189.00 (77.73%) Maximum spatial batch extension ... 15.35, 16.19, 13.06 au Average spatial batch extension ... 0.36, 0.42, 0.35 au Time for grid setup = 0.088 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8053 ( 0.0 sec) 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 ... 8053 Total number of batches ... 133 Average number of points per batch ... 60 Average number of grid points per atom ... 403 Average number of shells per batch ... 99.44 (69.54%) Average number of basis functions per batch ... 245.44 (71.14%) Average number of large shells per batch ... 79.33 (79.78%) Average number of large basis fcns per batch ... 191.89 (78.18%) Maximum spatial batch extension ... 17.17, 14.08, 12.47 au Average spatial batch extension ... 0.52, 0.56, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10254 ( 0.0 sec) 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 ... 10254 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 513 Average number of shells per batch ... 99.36 (69.49%) Average number of basis functions per batch ... 243.64 (70.62%) Average number of large shells per batch ... 79.09 (79.60%) Average number of large basis fcns per batch ... 191.36 (78.54%) Maximum spatial batch extension ... 18.36, 17.05, 13.38 au Average spatial batch extension ... 0.46, 0.50, 0.42 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18873 ( 0.0 sec) 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 ... 18873 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 944 Average number of shells per batch ... 98.75 (69.06%) Average number of basis functions per batch ... 242.55 (70.30%) Average number of large shells per batch ... 77.95 (78.94%) Average number of large basis fcns per batch ... 188.70 (77.80%) Maximum spatial batch extension ... 14.63, 16.74, 12.10 au Average spatial batch extension ... 0.38, 0.40, 0.34 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 = 0.315 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 645 GEPOL Volume ... 1145.5883 GEPOL Surface-area ... 625.7812 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 -348.8854810592 0.000000000000 0.01242612 0.00024325 0.0136079 0.016685674 1 -348.8870909992 -0.001609940022 0.00898711 0.00015822 0.0122306 0.014860944 2 -348.8893523001 -0.002261300935 0.01399658 0.00026224 0.0097994 0.012124417 3 -348.8921077376 -0.002755437513 0.03323172 0.00056333 0.0065055 0.007491332 4 -348.8937494932 -0.001641755549 0.00478012 0.00006125 0.0003942 0.000391126 5 -348.8937534274 -0.000003934197 0.00469862 0.00007157 0.0004742 0.000174581 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 6 -348.89375406 -0.0000006370 0.000205 0.000205 0.002189 0.000030 *** Restarting incremental Fock matrix formation *** 7 -348.89375426 -0.0000001959 0.000111 0.000089 0.001003 0.000013 8 -348.89375425 0.0000000149 0.000040 0.000062 0.000646 0.000009 9 -348.89375430 -0.0000000545 0.000010 0.000014 0.000708 0.000010 10 -348.89375430 -0.0000000005 0.000036 0.000016 0.000140 0.000002 11 -348.89375430 0.0000000016 0.000012 0.000010 0.000067 0.000001 12 -348.89375430 0.0000000013 0.000012 0.000006 0.000044 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84027 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84027 Total number of batches ... 1323 Average number of points per batch ... 63 Average number of grid points per atom ... 4201 Average number of shells per batch ... 93.43 (65.34%) Average number of basis functions per batch ... 228.93 (66.36%) Average number of large shells per batch ... 71.98 (77.04%) Average number of large basis fcns per batch ... 172.77 (75.47%) Maximum spatial batch extension ... 14.30, 15.27, 12.02 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000351054 Integrated number of electrons ... 66.000128746 Previous integrated no of electrons ... 65.994545876 Old exchange energy = -5.891656926 Eh New exchange energy = -5.891645447 Eh Exchange energy change after final integration = 0.000011479 Eh Total energy after final integration = -348.894093872 Eh Final COS-X integration done in = 4.301 sec Total Energy : -348.89409387 Eh -9493.89095 eV Last Energy change ... 5.4627e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 43 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.894093871746 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.186710893 0.028249057 0.060254029 2 C : -0.126928482 -0.062763893 -0.070667011 3 H : -0.003111685 -0.002600332 0.004096616 4 H : -0.005438070 -0.002099898 -0.000785653 5 H : 0.002057156 -0.004054487 0.001299134 6 C : 0.008056496 0.003898750 -0.013321454 7 H : 0.001696590 -0.002820377 0.000462678 8 H : -0.003438453 0.001357893 0.001952722 9 H : -0.004201140 -0.002006466 0.002357615 10 C : -0.063958456 0.047111799 0.015739492 11 C : 0.005504387 -0.001642743 -0.002300666 12 H : -0.000552404 0.000320937 0.001003835 13 C : 0.000242454 0.004939158 0.001458976 14 H : 0.000064912 -0.000755088 -0.000196661 15 C : -0.000200737 -0.002890751 -0.001546580 16 H : 0.000427394 0.000032801 -0.000252727 17 C : -0.006022776 0.003005160 0.001234865 18 H : 0.000588637 0.000370622 0.000312902 19 C : 0.007756332 -0.008127971 -0.000891271 20 H : -0.000429725 0.000822895 0.000047039 Difference to translation invariance: : -0.0011766767 0.0003470660 0.0002578799 Norm of the cartesian gradient ... 0.2674848970 RMS gradient ... 0.0345321517 MAX gradient ... 0.1867108926 ------- TIMINGS ------- Total SCF gradient time ... 8.553 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.788 sec ( 9.2%) COSX gradient .... 4.319 sec ( 50.5%) XC gradient .... 2.351 sec ( 27.5%) CPCM gradient .... 0.473 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.014 sec ( 0.2%) Potential .... 0.460 sec ( 5.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.894093872 Eh Current gradient norm .... 0.267484897 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 .... 0.860003940 Lowest eigenvalues of augmented Hessian: -0.074492723 0.002255301 0.009049758 0.017167184 0.024016301 Length of the computed step .... 0.593354716 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.074493 iter: 1 x= -0.135937 g= 4.265141 f(x)= 0.262070 iter: 2 x= -0.198685 g= 1.595034 f(x)= 0.100085 iter: 3 x= -0.238552 g= 0.763109 f(x)= 0.030422 iter: 4 x= -0.248661 g= 0.520346 f(x)= 0.005260 iter: 5 x= -0.249141 g= 0.476001 f(x)= 0.000229 iter: 6 x= -0.249142 g= 0.474024 f(x)= 0.000000 iter: 7 x= -0.249142 g= 0.474020 f(x)= 0.000000 iter: 8 x= -0.249142 g= 0.474020 f(x)= -0.000000 The output lambda is .... -0.249142 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0621833871 RMS(Int)= 0.9217608944 Iter 1: RMS(Cart)= 0.0007574996 RMS(Int)= 0.0004450275 Iter 2: RMS(Cart)= 0.0000487101 RMS(Int)= 0.0000269423 Iter 3: RMS(Cart)= 0.0000019437 RMS(Int)= 0.0000013155 Iter 4: RMS(Cart)= 0.0000001329 RMS(Int)= 0.0000000748 Iter 5: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000039 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0595519190 0.0000050000 NO RMS gradient 0.0188031272 0.0001000000 NO MAX gradient 0.1649672598 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.2537650180 0.0040000000 NO ........................................................ Max(Bonds) 0.1343 Max(Angles) 1.02 Max(Dihed) 0.81 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3078 -0.164967 0.0785 1.3863 2. B(H 2,C 1) 1.1094 0.003974 -0.0070 1.1025 3. B(H 3,C 1) 1.1394 -0.002829 -0.0031 1.1364 4. B(H 4,C 1) 1.1102 0.003762 -0.0057 1.1045 5. B(C 5,C 0) 1.5244 0.008601 -0.0101 1.5142 6. B(H 6,C 5) 1.1012 0.002929 -0.0024 1.0988 7. B(H 7,C 5) 1.1128 -0.000130 0.0004 1.1131 8. B(H 8,C 5) 1.0981 0.003457 -0.0037 1.0944 9. B(C 9,C 0) 1.7196 0.071848 -0.1343 1.5853 10. B(C 10,C 9) 1.3957 -0.000627 0.0025 1.3982 11. B(H 11,C 10) 1.0846 -0.000021 -0.0008 1.0838 12. B(C 12,C 10) 1.3931 0.001516 -0.0014 1.3917 13. B(H 13,C 12) 1.0848 -0.000776 0.0008 1.0856 14. B(C 14,C 12) 1.3882 0.002702 -0.0025 1.3857 15. B(H 15,C 14) 1.0840 -0.000441 0.0004 1.0844 16. B(C 16,C 14) 1.3933 -0.000118 0.0004 1.3937 17. B(H 17,C 16) 1.0846 -0.000778 0.0008 1.0854 18. B(C 18,C 16) 1.3893 0.004862 -0.0049 1.3844 19. B(C 18,C 9) 1.3941 -0.002268 0.0037 1.3978 20. B(H 19,C 18) 1.0843 -0.000678 0.0006 1.0848 21. A(C 5,C 0,C 9) 107.26 -0.000018 0.24 107.50 22. A(C 1,C 0,C 9) 109.90 -0.005152 0.95 110.85 23. A(C 1,C 0,C 5) 114.66 0.004212 -1.02 113.65 24. A(H 3,C 1,H 4) 104.80 0.004542 -0.40 104.40 25. A(H 2,C 1,H 3) 104.41 0.004620 -0.35 104.06 26. A(H 2,C 1,H 4) 103.99 0.000939 0.10 104.09 27. A(C 0,C 1,H 4) 113.28 0.000929 -0.21 113.08 28. A(C 0,C 1,H 3) 115.46 -0.005001 0.41 115.87 29. A(C 0,C 1,H 2) 113.72 -0.004690 0.35 114.07 30. A(H 7,C 5,H 8) 107.32 0.002225 -0.34 106.98 31. A(H 6,C 5,H 8) 107.19 0.001898 -0.31 106.88 32. A(C 0,C 5,H 8) 110.93 -0.005689 0.78 111.71 33. A(H 6,C 5,H 7) 108.39 0.003441 -0.66 107.73 34. A(C 0,C 5,H 7) 111.91 -0.002089 0.42 112.32 35. A(C 0,C 5,H 6) 110.91 0.000602 0.05 110.96 36. A(C 10,C 9,C 18) 118.87 0.004947 -0.81 118.06 37. A(C 0,C 9,C 18) 119.89 -0.003392 0.34 120.23 38. A(C 0,C 9,C 10) 121.24 -0.001552 0.47 121.71 39. A(H 11,C 10,C 12) 118.98 0.000000 -0.06 118.92 40. A(C 9,C 10,C 12) 120.52 -0.001756 0.31 120.83 41. A(C 9,C 10,H 11) 120.50 0.001755 -0.25 120.25 42. A(H 13,C 12,C 14) 119.90 0.000971 -0.14 119.76 43. A(C 10,C 12,C 14) 120.19 -0.001575 0.23 120.43 44. A(C 10,C 12,H 13) 119.91 0.000605 -0.09 119.82 45. A(H 15,C 14,C 16) 120.25 -0.000969 0.15 120.40 46. A(C 12,C 14,C 16) 119.61 0.002197 -0.34 119.26 47. A(C 12,C 14,H 15) 120.14 -0.001228 0.19 120.33 48. A(H 17,C 16,C 18) 119.98 0.000596 -0.10 119.89 49. A(C 14,C 16,C 18) 120.12 -0.000998 0.16 120.28 50. A(C 14,C 16,H 17) 119.89 0.000403 -0.06 119.83 51. A(C 9,C 18,C 16) 120.69 -0.002815 0.45 121.14 52. A(C 16,C 18,H 19) 119.47 0.000943 -0.16 119.31 53. A(C 9,C 18,H 19) 119.84 0.001873 -0.30 119.55 54. D(H 4,C 1,C 0,C 9) 178.07 -0.000797 0.03 178.11 55. D(H 4,C 1,C 0,C 5) -61.03 -0.001759 0.35 -60.69 56. D(H 2,C 1,C 0,C 9) 59.62 0.000703 -0.21 59.41 57. D(H 2,C 1,C 0,C 5) -179.49 -0.000259 0.11 -179.38 58. D(H 3,C 1,C 0,C 5) 59.82 0.001234 -0.04 59.78 59. D(H 3,C 1,C 0,C 9) -61.07 0.002196 -0.35 -61.42 60. D(H 6,C 5,C 0,C 1) 60.97 0.002538 -0.44 60.52 61. D(H 8,C 5,C 0,C 1) 179.97 0.001614 -0.30 179.67 62. D(H 8,C 5,C 0,C 9) -57.70 -0.002233 0.42 -57.28 63. D(H 7,C 5,C 0,C 1) -60.21 -0.000847 0.07 -60.14 64. D(H 7,C 5,C 0,C 9) 62.12 -0.004694 0.79 62.91 65. D(H 6,C 5,C 0,C 9) -176.70 -0.001309 0.27 -176.43 66. D(C 18,C 9,C 0,C 1) -177.03 0.002583 -0.75 -177.78 67. D(C 10,C 9,C 0,C 5) -122.79 0.001111 -0.31 -123.11 68. D(C 10,C 9,C 0,C 1) 2.46 0.003041 -0.81 1.65 69. D(C 18,C 9,C 0,C 5) 57.72 0.000653 -0.26 57.46 70. D(C 12,C 10,C 9,C 18) -0.02 -0.000416 0.10 0.07 71. D(C 12,C 10,C 9,C 0) -179.52 -0.000828 0.15 -179.37 72. D(H 11,C 10,C 9,C 18) 179.96 -0.000341 0.08 180.04 73. D(H 11,C 10,C 9,C 0) 0.47 -0.000754 0.13 0.60 74. D(C 14,C 12,C 10,H 11) 179.98 0.000262 -0.05 179.93 75. D(C 14,C 12,C 10,C 9) -0.04 0.000336 -0.07 -0.10 76. D(H 13,C 12,C 10,H 11) 0.00 0.000034 -0.00 0.00 77. D(H 13,C 12,C 10,C 9) 179.99 0.000107 -0.02 179.97 78. D(C 16,C 14,C 12,H 13) -179.99 0.000227 -0.06 -180.05 79. D(C 16,C 14,C 12,C 10) 0.04 -0.000001 -0.01 0.02 80. D(H 15,C 14,C 12,H 13) -0.06 0.000249 -0.06 -0.13 81. D(H 15,C 14,C 12,C 10) 179.97 0.000021 -0.02 179.95 82. D(C 18,C 16,C 14,C 12) 0.03 -0.000248 0.06 0.08 83. D(H 17,C 16,C 14,H 15) -0.03 0.000021 -0.01 -0.04 84. D(H 17,C 16,C 14,C 12) 179.90 0.000043 -0.02 179.88 85. D(C 18,C 16,C 14,H 15) -179.90 -0.000270 0.06 -179.84 86. D(H 19,C 18,C 16,H 17) -0.20 0.000193 -0.04 -0.23 87. D(C 9,C 18,C 16,H 17) -179.96 -0.000122 0.05 -179.91 88. D(C 9,C 18,C 16,C 14) -0.09 0.000169 -0.02 -0.11 89. D(H 19,C 18,C 9,C 10) -179.67 -0.000149 0.03 -179.64 90. D(H 19,C 18,C 9,C 0) -0.17 0.000266 -0.02 -0.19 91. D(H 19,C 18,C 16,C 14) 179.67 0.000484 -0.11 179.56 92. D(C 16,C 18,C 9,C 10) 0.09 0.000164 -0.05 0.03 93. D(C 16,C 18,C 9,C 0) 179.59 0.000580 -0.11 179.48 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.195833 0.224330 -0.595954 C 0.931092 0.807221 -0.037358 H 0.870032 0.948538 1.054314 H 1.205595 1.836065 -0.434167 H 1.845860 0.204847 -0.179797 C -0.095830 0.021314 -2.093161 H 0.745612 -0.638946 -2.344904 H 0.049318 0.979440 -2.640895 H -0.998523 -0.445338 -2.499491 C -1.483336 1.107008 -0.319401 C -1.408010 2.320353 0.371289 H -0.452292 2.688099 0.726259 C -2.552040 3.074257 0.615364 H -2.474677 4.013792 1.153707 C -3.789784 2.634264 0.174259 H -4.680383 3.222553 0.366038 C -3.877139 1.427100 -0.516789 H -4.842249 1.072788 -0.864729 C -2.739023 0.676506 -0.757327 H -2.826059 -0.264250 -1.290479 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.370070 0.423923 -1.126190 1 C 6.0000 0 12.011 1.759509 1.525426 -0.070596 2 H 1.0000 0 1.008 1.644122 1.792476 1.992365 3 H 1.0000 0 1.008 2.278245 3.469660 -0.820456 4 H 1.0000 0 1.008 3.488169 0.387105 -0.339766 5 C 6.0000 0 12.011 -0.181092 0.040279 -3.955501 6 H 1.0000 0 1.008 1.409003 -1.207433 -4.431225 7 H 1.0000 0 1.008 0.093197 1.850873 -4.990568 8 H 1.0000 0 1.008 -1.886935 -0.841567 -4.723353 9 C 6.0000 0 12.011 -2.803100 2.091942 -0.603581 10 C 6.0000 0 12.011 -2.660753 4.384832 0.701635 11 H 1.0000 0 1.008 -0.854709 5.079770 1.372430 12 C 6.0000 0 12.011 -4.822656 5.809504 1.162870 13 H 1.0000 0 1.008 -4.676461 7.584967 2.180190 14 C 6.0000 0 12.011 -7.161654 4.978038 0.329301 15 H 1.0000 0 1.008 -8.844642 6.089742 0.691712 16 C 6.0000 0 12.011 -7.326731 2.696828 -0.976590 17 H 1.0000 0 1.008 -9.150525 2.027276 -1.634101 18 C 6.0000 0 12.011 -5.176004 1.278411 -1.431141 19 H 1.0000 0 1.008 -5.340478 -0.499359 -2.438651 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.386272310213 0.00000000 0.00000000 H 2 1 0 1.102472947543 114.07140894 0.00000000 H 2 1 3 1.136366760506 115.87136709 239.16636211 H 2 1 3 1.104509939819 113.07815210 118.69876711 C 1 2 3 1.514214069343 113.64757201 180.61271519 H 6 1 2 1.098791393514 110.95743892 60.51733486 H 6 1 2 1.113141447134 112.31782477 299.86391343 H 6 1 2 1.094405556063 111.70350826 179.66717251 C 1 2 3 1.585328771662 110.84228780 59.41211193 C 10 1 2 1.398189583305 121.70810265 1.65106239 H 11 10 1 1.083806124247 120.24847427 0.60102980 C 11 10 1 1.391670933613 120.82766663 180.63496329 H 13 11 10 1.085598004104 119.81676907 179.97059184 C 13 11 10 1.385705325922 120.42696388 359.89573073 H 15 13 11 1.084449036513 120.33219943 179.94759024 C 15 13 11 1.393708676802 119.26472046 0.02388028 H 17 15 13 1.085373676948 119.83024558 179.87864955 C 17 15 13 1.384398062202 120.28051964 0.08397906 H 19 17 15 1.084825522025 119.31494455 179.56061072 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.619675013340 0.00000000 0.00000000 H 2 1 0 2.083371940914 114.07140894 0.00000000 H 2 1 3 2.147421965047 115.87136709 239.16636211 H 2 1 3 2.087221298452 113.07815210 118.69876711 C 1 2 3 2.861449899189 113.64757201 180.61271519 H 6 1 2 2.076414812051 110.95743892 60.51733486 H 6 1 2 2.103532483400 112.31782477 299.86391343 H 6 1 2 2.068126780401 111.70350826 179.66717251 C 1 2 3 2.995837210666 110.84228780 59.41211193 C 10 1 2 2.642195395747 121.70810265 1.65106239 H 11 10 1 2.048096757093 120.24847427 0.60102980 C 11 10 1 2.629876933067 120.82766663 180.63496329 H 13 11 10 2.051482919288 119.81676907 179.97059184 C 13 11 10 2.618603568310 120.42696388 359.89573073 H 15 13 11 2.049311685205 120.33219943 179.94759024 C 15 13 11 2.633727709626 119.26472046 0.02388028 H 17 15 13 2.051059002398 119.83024558 179.87864955 C 17 15 13 2.616133197893 120.28051964 0.08397906 H 19 17 15 2.050023139715 119.31494455 179.56061072 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.087e-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 ... 0.011 sec Total time needed ... 0.028 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21627 ( 0.0 sec) 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 ... 21627 Total number of batches ... 349 Average number of points per batch ... 61 Average number of grid points per atom ... 1081 Average number of shells per batch ... 99.42 (69.53%) Average number of basis functions per batch ... 244.98 (71.01%) Average number of large shells per batch ... 78.60 (79.06%) Average number of large basis fcns per batch ... 191.22 (78.06%) Maximum spatial batch extension ... 15.50, 15.29, 13.01 au Average spatial batch extension ... 0.36, 0.39, 0.35 au Time for grid setup = 0.086 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8045 ( 0.0 sec) 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 ... 8045 Total number of batches ... 134 Average number of points per batch ... 60 Average number of grid points per atom ... 402 Average number of shells per batch ... 100.94 (70.59%) Average number of basis functions per batch ... 249.17 (72.22%) Average number of large shells per batch ... 80.44 (79.69%) Average number of large basis fcns per batch ... 195.56 (78.48%) Maximum spatial batch extension ... 17.16, 14.41, 12.47 au Average spatial batch extension ... 0.48, 0.55, 0.44 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10250 ( 0.0 sec) 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 ... 10250 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 512 Average number of shells per batch ... 100.32 (70.15%) Average number of basis functions per batch ... 246.77 (71.53%) Average number of large shells per batch ... 80.23 (79.97%) Average number of large basis fcns per batch ... 195.32 (79.15%) Maximum spatial batch extension ... 18.36, 17.06, 13.08 au Average spatial batch extension ... 0.45, 0.50, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18854 ( 0.0 sec) 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 ... 18854 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 943 Average number of shells per batch ... 99.69 (69.71%) Average number of basis functions per batch ... 245.90 (71.27%) Average number of large shells per batch ... 80.21 (80.45%) Average number of large basis fcns per batch ... 195.03 (79.31%) Maximum spatial batch extension ... 14.79, 17.81, 12.12 au Average spatial batch extension ... 0.37, 0.42, 0.35 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 = 0.322 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 619 GEPOL Volume ... 1136.7340 GEPOL Surface-area ... 621.3162 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 -348.9171132998 0.000000000000 0.01748998 0.00024700 0.0093925 0.014370521 1 -348.9186217167 -0.001508416952 0.00869635 0.00013564 0.0084471 0.012788647 2 -348.9206643605 -0.002042643738 0.00967883 0.00019185 0.0067233 0.010397112 3 -348.9231681393 -0.002503778812 0.01634864 0.00031319 0.0042032 0.006405555 4 -348.9246491671 -0.001481027868 0.00163930 0.00002922 0.0003857 0.000434074 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 5 -348.92465357 -0.0000044065 0.000121 0.000121 0.004897 0.000069 *** Restarting incremental Fock matrix formation *** 6 -348.92465436 -0.0000007818 0.000105 0.000285 0.004140 0.000061 7 -348.92465429 0.0000000647 0.000081 0.000214 0.001501 0.000020 8 -348.92465452 -0.0000002251 0.000052 0.000029 0.000305 0.000005 9 -348.92465452 -0.0000000002 0.000024 0.000022 0.000751 0.000010 10 -348.92465453 -0.0000000144 0.000010 0.000017 0.000557 0.000007 11 -348.92465453 -0.0000000029 0.000011 0.000012 0.000057 0.000001 12 -348.92465453 0.0000000067 0.000003 0.000003 0.000063 0.000001 13 -348.92465452 0.0000000113 0.000004 0.000001 0.000076 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 83935 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 83935 Total number of batches ... 1323 Average number of points per batch ... 63 Average number of grid points per atom ... 4197 Average number of shells per batch ... 94.15 (65.84%) Average number of basis functions per batch ... 230.80 (66.90%) Average number of large shells per batch ... 73.13 (77.68%) Average number of large basis fcns per batch ... 176.40 (76.43%) Maximum spatial batch extension ... 14.31, 12.93, 12.02 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000275010 Integrated number of electrons ... 66.000087261 Previous integrated no of electrons ... 65.995287736 Old exchange energy = -5.893740436 Eh New exchange energy = -5.893733874 Eh Exchange energy change after final integration = 0.000006562 Eh Total energy after final integration = -348.924922967 Eh Final COS-X integration done in = 4.237 sec Total Energy : -348.92492297 Eh -9494.72986 eV Last Energy change ... -3.2089e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 46 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.924922967205 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.106712095 -0.009131090 0.023167940 2 C : -0.068138800 -0.027639172 -0.030296679 3 H : 0.000254347 -0.000749864 0.002027946 4 H : -0.000535269 0.002167865 -0.000135061 5 H : 0.001498581 -0.001597672 0.002059674 6 C : 0.000346925 0.007095221 -0.007741869 7 H : 0.000165109 -0.001471000 0.001960963 8 H : -0.002505875 0.000828721 0.001077260 9 H : -0.002190287 -0.001164716 0.001773897 10 C : -0.050505385 0.040961603 0.008755351 11 C : 0.006369152 -0.004471823 -0.003821853 12 H : 0.000269724 -0.000060748 0.000705533 13 C : 0.001008733 0.003356139 0.000722806 14 H : -0.000171911 -0.000673593 -0.000156960 15 C : 0.001224924 -0.002501336 -0.001193154 16 H : -0.000037992 0.000387062 -0.000075656 17 C : -0.004956737 0.002565545 0.001383525 18 H : -0.000263881 0.000155464 -0.000054883 19 C : 0.010676927 -0.007851255 0.000905447 20 H : -0.000321394 0.000135749 -0.000793838 Difference to translation invariance: : -0.0011010130 0.0003411014 0.0002703872 Norm of the cartesian gradient ... 0.1519836398 RMS gradient ... 0.0196210035 MAX gradient ... 0.1067120953 ------- TIMINGS ------- Total SCF gradient time ... 8.543 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.138 sec ( 1.6%) RI-J Coulomb gradient .... 0.798 sec ( 9.3%) COSX gradient .... 4.272 sec ( 50.0%) XC gradient .... 2.387 sec ( 27.9%) CPCM gradient .... 0.455 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.442 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.924922967 Eh Current gradient norm .... 0.151983640 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 .... 0.911910083 Lowest eigenvalues of augmented Hessian: -0.033178103 0.002783970 0.009054214 0.017170211 0.024013337 Length of the computed step .... 0.450033469 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.033178 iter: 1 x= -0.063037 g= 3.768780 f(x)= 0.112530 iter: 2 x= -0.090658 g= 1.538266 f(x)= 0.042490 iter: 3 x= -0.100765 g= 0.934063 f(x)= 0.009441 iter: 4 x= -0.101635 g= 0.801192 f(x)= 0.000697 iter: 5 x= -0.101641 g= 0.791086 f(x)= 0.000004 iter: 6 x= -0.101641 g= 0.791022 f(x)= 0.000000 iter: 7 x= -0.101641 g= 0.791022 f(x)= -0.000000 The output lambda is .... -0.101641 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0517146978 RMS(Int)= 0.0310856513 Iter 1: RMS(Cart)= 0.0014695254 RMS(Int)= 0.0009035973 Iter 2: RMS(Cart)= 0.0000957675 RMS(Int)= 0.0000573106 Iter 3: RMS(Cart)= 0.0000037411 RMS(Int)= 0.0000027580 Iter 4: RMS(Cart)= 0.0000002115 RMS(Int)= 0.0000001553 Iter 5: RMS(Cart)= 0.0000000174 RMS(Int)= 0.0000000110 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0308290955 0.0000050000 NO RMS gradient 0.0097063980 0.0001000000 NO MAX gradient 0.0765007601 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.2473408112 0.0040000000 NO ........................................................ Max(Bonds) 0.1309 Max(Angles) 2.23 Max(Dihed) 1.89 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3863 -0.076501 0.0665 1.4528 2. B(H 2,C 1) 1.1025 0.001884 -0.0047 1.0978 3. B(H 3,C 1) 1.1364 0.001916 -0.0084 1.1280 4. B(H 4,C 1) 1.1045 0.001890 -0.0042 1.1003 5. B(C 5,C 0) 1.5142 0.001978 -0.0029 1.5113 6. B(H 6,C 5) 1.0988 0.000621 -0.0003 1.0985 7. B(H 7,C 5) 1.1131 -0.000128 0.0003 1.1135 8. B(H 8,C 5) 1.0944 0.001588 -0.0027 1.0918 9. B(C 9,C 0) 1.5853 0.048079 -0.1309 1.4544 10. B(C 10,C 9) 1.3982 -0.005576 0.0091 1.4073 11. B(H 11,C 10) 1.0838 0.000472 -0.0014 1.0824 12. B(C 12,C 10) 1.3917 -0.000083 0.0000 1.3917 13. B(H 13,C 12) 1.0856 -0.000708 0.0013 1.0869 14. B(C 14,C 12) 1.3857 0.002136 -0.0033 1.3824 15. B(H 15,C 14) 1.0844 0.000168 -0.0004 1.0840 16. B(C 16,C 14) 1.3937 0.000519 -0.0008 1.3929 17. B(H 17,C 16) 1.0854 0.000177 -0.0005 1.0849 18. B(C 18,C 16) 1.3844 0.004241 -0.0066 1.3778 19. B(C 18,C 9) 1.3978 -0.005809 0.0092 1.4070 20. B(H 19,C 18) 1.0848 0.000333 -0.0009 1.0840 21. A(C 5,C 0,C 9) 107.50 -0.005010 1.09 108.59 22. A(C 1,C 0,C 9) 110.84 -0.006792 2.00 112.84 23. A(C 1,C 0,C 5) 113.65 0.009201 -2.23 111.42 24. A(H 3,C 1,H 4) 104.40 0.000890 -0.02 104.38 25. A(H 2,C 1,H 3) 104.07 0.000236 0.15 104.22 26. A(H 2,C 1,H 4) 104.09 -0.001521 0.49 104.58 27. A(C 0,C 1,H 4) 113.08 0.001268 -0.36 112.72 28. A(C 0,C 1,H 3) 115.87 -0.000239 -0.14 115.73 29. A(C 0,C 1,H 2) 114.07 -0.000720 -0.07 114.01 30. A(H 7,C 5,H 8) 106.97 0.001363 -0.34 106.63 31. A(H 6,C 5,H 8) 106.88 0.001747 -0.33 106.55 32. A(C 0,C 5,H 8) 111.70 -0.003482 0.78 112.48 33. A(H 6,C 5,H 7) 107.74 0.003036 -0.84 106.90 34. A(C 0,C 5,H 7) 112.32 -0.000531 0.12 112.44 35. A(C 0,C 5,H 6) 110.96 -0.001715 0.53 111.49 36. A(C 10,C 9,C 18) 118.06 0.008165 -1.72 116.34 37. A(C 0,C 9,C 18) 120.23 -0.002733 0.40 120.63 38. A(C 0,C 9,C 10) 121.71 -0.005431 1.32 123.02 39. A(H 11,C 10,C 12) 118.92 0.001251 -0.32 118.60 40. A(C 9,C 10,C 12) 120.83 -0.002656 0.64 121.47 41. A(C 9,C 10,H 11) 120.25 0.001405 -0.32 119.93 42. A(H 13,C 12,C 14) 119.76 0.000794 -0.16 119.60 43. A(C 10,C 12,C 14) 120.43 -0.001752 0.36 120.78 44. A(C 10,C 12,H 13) 119.82 0.000958 -0.20 119.62 45. A(H 15,C 14,C 16) 120.40 -0.000897 0.22 120.63 46. A(C 12,C 14,C 16) 119.26 0.002142 -0.53 118.74 47. A(C 12,C 14,H 15) 120.33 -0.001245 0.30 120.64 48. A(H 17,C 16,C 18) 119.89 0.001052 -0.21 119.68 49. A(C 14,C 16,C 18) 120.28 -0.001832 0.35 120.63 50. A(C 14,C 16,H 17) 119.83 0.000781 -0.14 119.69 51. A(C 9,C 18,C 16) 121.14 -0.004065 0.90 122.04 52. A(C 16,C 18,H 19) 119.31 0.001710 -0.38 118.94 53. A(C 9,C 18,H 19) 119.55 0.002357 -0.52 119.02 54. D(H 4,C 1,C 0,C 9) 178.11 0.001285 -0.41 177.70 55. D(H 4,C 1,C 0,C 5) -60.69 -0.003749 0.94 -59.75 56. D(H 2,C 1,C 0,C 9) 59.41 0.002870 -0.75 58.66 57. D(H 2,C 1,C 0,C 5) -179.39 -0.002163 0.60 -178.79 58. D(H 3,C 1,C 0,C 5) 59.78 -0.001695 0.51 60.29 59. D(H 3,C 1,C 0,C 9) -61.42 0.003338 -0.84 -62.26 60. D(H 6,C 5,C 0,C 1) 60.52 0.003728 -1.08 59.44 61. D(H 8,C 5,C 0,C 1) 179.67 0.002486 -0.65 179.01 62. D(H 8,C 5,C 0,C 9) -57.28 -0.003744 1.22 -56.06 63. D(H 7,C 5,C 0,C 1) -60.14 0.001410 -0.46 -60.60 64. D(H 7,C 5,C 0,C 9) 62.91 -0.004820 1.42 64.33 65. D(H 6,C 5,C 0,C 9) -176.43 -0.002503 0.80 -175.63 66. D(C 18,C 9,C 0,C 1) -177.78 0.004075 -1.89 -179.67 67. D(C 10,C 9,C 0,C 5) -123.11 0.000559 -1.09 -124.20 68. D(C 10,C 9,C 0,C 1) 1.65 0.004250 -1.85 -0.20 69. D(C 18,C 9,C 0,C 5) 57.47 0.000384 -1.13 56.34 70. D(C 12,C 10,C 9,C 18) 0.07 -0.000405 0.20 0.27 71. D(C 12,C 10,C 9,C 0) -179.37 -0.000519 0.15 -179.22 72. D(H 11,C 10,C 9,C 18) -179.96 -0.000323 0.15 -179.80 73. D(H 11,C 10,C 9,C 0) 0.60 -0.000436 0.10 0.70 74. D(C 14,C 12,C 10,H 11) 179.93 0.000271 -0.13 179.79 75. D(C 14,C 12,C 10,C 9) -0.10 0.000352 -0.18 -0.28 76. D(H 13,C 12,C 10,H 11) 0.00 0.000013 0.00 0.01 77. D(H 13,C 12,C 10,C 9) 179.97 0.000095 -0.04 179.93 78. D(C 16,C 14,C 12,H 13) 179.95 0.000231 -0.11 179.84 79. D(C 16,C 14,C 12,C 10) 0.02 -0.000027 0.02 0.05 80. D(H 15,C 14,C 12,H 13) -0.13 0.000254 -0.13 -0.25 81. D(H 15,C 14,C 12,C 10) 179.95 -0.000004 0.01 179.96 82. D(C 18,C 16,C 14,C 12) 0.08 -0.000229 0.11 0.19 83. D(H 17,C 16,C 14,H 15) -0.05 0.000088 -0.07 -0.11 84. D(H 17,C 16,C 14,C 12) 179.88 0.000111 -0.08 179.80 85. D(C 18,C 16,C 14,H 15) -179.84 -0.000252 0.12 -179.72 86. D(H 19,C 18,C 16,H 17) -0.23 0.000244 -0.14 -0.37 87. D(C 9,C 18,C 16,H 17) -179.91 -0.000170 0.10 -179.81 88. D(C 9,C 18,C 16,C 14) -0.11 0.000169 -0.09 -0.20 89. D(H 19,C 18,C 9,C 10) -179.64 -0.000264 0.17 -179.47 90. D(H 19,C 18,C 9,C 0) -0.19 -0.000169 0.22 0.03 91. D(H 19,C 18,C 16,C 14) 179.56 0.000583 -0.32 179.24 92. D(C 16,C 18,C 9,C 10) 0.03 0.000149 -0.07 -0.03 93. D(C 16,C 18,C 9,C 0) 179.48 0.000244 -0.01 179.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.271064 0.263179 -0.575361 C 0.945855 0.839739 -0.030178 H 0.914614 1.005775 1.054559 H 1.247206 1.840140 -0.455310 H 1.826909 0.199569 -0.187223 C -0.153281 0.033377 -2.064427 H 0.677277 -0.645070 -2.302337 H 0.028347 0.976958 -2.627035 H -1.052891 -0.415703 -2.489806 C -1.446467 1.081821 -0.323062 C -1.396156 2.299985 0.379855 H -0.449168 2.671145 0.750152 C -2.544244 3.049979 0.616883 H -2.470826 3.986161 1.164228 C -3.776453 2.620584 0.160675 H -4.669353 3.206260 0.347192 C -3.849166 1.420000 -0.541685 H -4.808763 1.066697 -0.903996 C -2.715033 0.672795 -0.773776 H -2.805012 -0.263451 -1.312569 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.512238 0.497337 -1.087275 1 C 6.0000 0 12.011 1.787407 1.586876 -0.057027 2 H 1.0000 0 1.008 1.728370 1.900639 1.992827 3 H 1.0000 0 1.008 2.356878 3.477360 -0.860412 4 H 1.0000 0 1.008 3.452358 0.377132 -0.353799 5 C 6.0000 0 12.011 -0.289658 0.063073 -3.901202 6 H 1.0000 0 1.008 1.279868 -1.219006 -4.350787 7 H 1.0000 0 1.008 0.053569 1.846183 -4.964376 8 H 1.0000 0 1.008 -1.989676 -0.785564 -4.705051 9 C 6.0000 0 12.011 -2.733427 2.044346 -0.610499 10 C 6.0000 0 12.011 -2.638353 4.346341 0.717822 11 H 1.0000 0 1.008 -0.848805 5.047732 1.417582 12 C 6.0000 0 12.011 -4.807925 5.763625 1.165741 13 H 1.0000 0 1.008 -4.669184 7.532752 2.200072 14 C 6.0000 0 12.011 -7.136462 4.952187 0.303631 15 H 1.0000 0 1.008 -8.823799 6.058954 0.656098 16 C 6.0000 0 12.011 -7.273870 2.683411 -1.023636 17 H 1.0000 0 1.008 -9.087245 2.015765 -1.708304 18 C 6.0000 0 12.011 -5.130668 1.271398 -1.462224 19 H 1.0000 0 1.008 -5.300704 -0.497850 -2.480395 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.452769084731 0.00000000 0.00000000 H 2 1 0 1.097814745111 114.01570848 0.00000000 H 2 1 3 1.127986168313 115.74257886 239.09128268 H 2 1 3 1.100334515581 112.72233472 119.04171867 C 1 2 3 1.511291096407 111.39628661 181.18999576 H 6 1 2 1.098506866398 111.48318450 59.43653045 H 6 1 2 1.113490579144 112.43856028 299.40886218 H 6 1 2 1.091750417595 112.47170520 179.02432291 C 1 2 3 1.454441651558 112.85935475 58.67186864 C 10 1 2 1.407318716128 123.02163182 359.82880848 H 11 10 1 1.082435095775 119.93050788 0.70456903 C 11 10 1 1.391682265095 121.47020803 180.78115250 H 13 11 10 1.086927839963 119.61791325 179.92857826 C 13 11 10 1.382333184565 120.78105289 359.71729080 H 15 13 11 1.084009233796 120.63923830 179.95780172 C 15 13 11 1.392838214576 118.73186585 0.04604574 H 17 15 13 1.084858634381 119.68969015 179.80011017 C 17 15 13 1.377839132150 120.62505937 0.19009910 H 19 17 15 1.083951356394 118.93422625 179.23823119 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.745335705968 0.00000000 0.00000000 H 2 1 0 2.074569214040 114.01570848 0.00000000 H 2 1 3 2.131584940964 115.74257886 239.09128268 H 2 1 3 2.079330890149 112.72233472 119.04171867 C 1 2 3 2.855926280842 111.39628661 181.18999576 H 6 1 2 2.075877133725 111.48318450 59.43653045 H 6 1 2 2.104192247283 112.43856028 299.40886218 H 6 1 2 2.063109295849 112.47170520 179.02432291 C 1 2 3 2.748496399213 112.85935475 58.67186864 C 10 1 2 2.659446956624 123.02163182 359.82880848 H 11 10 1 2.045505888760 119.93050788 0.70456903 C 11 10 1 2.629898346465 121.47020803 180.78115250 H 13 11 10 2.053995944865 119.61791325 179.92857826 C 13 11 10 2.612231144660 120.78105289 359.71729080 H 15 13 11 2.048480578517 120.63923830 179.95780172 C 15 13 11 2.632082774409 118.73186585 0.04604574 H 17 15 13 2.050085713000 119.68969015 179.80011017 C 17 15 13 2.603738616363 120.62505937 0.19009910 H 19 17 15 2.048371206078 118.93422625 179.23823119 ************************************************************ * 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 ... 7.994e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21610 ( 0.0 sec) 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 ... 21610 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1080 Average number of shells per batch ... 99.69 (69.71%) Average number of basis functions per batch ... 246.09 (71.33%) Average number of large shells per batch ... 79.18 (79.42%) Average number of large basis fcns per batch ... 193.36 (78.57%) Maximum spatial batch extension ... 15.67, 14.92, 12.98 au Average spatial batch extension ... 0.36, 0.40, 0.34 au Time for grid setup = 0.088 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8045 ( 0.0 sec) 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 ... 8045 Total number of batches ... 134 Average number of points per batch ... 60 Average number of grid points per atom ... 402 Average number of shells per batch ... 102.11 (71.41%) Average number of basis functions per batch ... 252.33 (73.14%) Average number of large shells per batch ... 81.94 (80.25%) Average number of large basis fcns per batch ... 199.83 (79.19%) Maximum spatial batch extension ... 17.16, 14.50, 12.80 au Average spatial batch extension ... 0.48, 0.51, 0.42 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10246 ( 0.0 sec) 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 ... 10246 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 512 Average number of shells per batch ... 100.35 (70.17%) Average number of basis functions per batch ... 246.78 (71.53%) Average number of large shells per batch ... 80.43 (80.16%) Average number of large basis fcns per batch ... 196.09 (79.46%) Maximum spatial batch extension ... 16.18, 17.04, 13.54 au Average spatial batch extension ... 0.55, 0.58, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18832 ( 0.0 sec) 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 ... 18832 Total number of batches ... 304 Average number of points per batch ... 61 Average number of grid points per atom ... 942 Average number of shells per batch ... 100.05 (69.97%) Average number of basis functions per batch ... 247.69 (71.79%) Average number of large shells per batch ... 80.21 (80.16%) Average number of large basis fcns per batch ... 195.85 (79.07%) Maximum spatial batch extension ... 14.96, 17.45, 12.23 au Average spatial batch extension ... 0.38, 0.44, 0.35 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 = 0.333 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 614 GEPOL Volume ... 1130.5239 GEPOL Surface-area ... 617.8624 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 -348.9315474755 0.000000000000 0.02342644 0.00035187 0.0121363 0.014920584 1 -348.9332724935 -0.001725018083 0.00756539 0.00011944 0.0106183 0.013262507 2 -348.9355968909 -0.002324397355 0.01521115 0.00020661 0.0088582 0.010844981 3 -348.9384797992 -0.002882908343 0.03318294 0.00042246 0.0058224 0.006659235 4 -348.9401709305 -0.001691131293 0.00762384 0.00010108 0.0004852 0.000380837 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 5 -348.94017474 -0.0000038131 0.000147 0.000147 0.007623 0.000111 *** Restarting incremental Fock matrix formation *** 6 -348.94017545 -0.0000007043 0.000228 0.000230 0.001927 0.000033 7 -348.94017540 0.0000000455 0.000083 0.000230 0.002588 0.000037 8 -348.94017566 -0.0000002573 0.000020 0.000031 0.002749 0.000039 9 -348.94017566 0.0000000044 0.000064 0.000013 0.000195 0.000003 10 -348.94017567 -0.0000000169 0.000022 0.000008 0.000065 0.000001 11 -348.94017567 -0.0000000016 0.000004 0.000007 0.000220 0.000003 12 -348.94017567 0.0000000018 0.000003 0.000003 0.000106 0.000002 13 -348.94017567 0.0000000037 0.000005 0.000001 0.000057 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 83886 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 83886 Total number of batches ... 1320 Average number of points per batch ... 63 Average number of grid points per atom ... 4194 Average number of shells per batch ... 93.44 (65.34%) Average number of basis functions per batch ... 229.10 (66.41%) Average number of large shells per batch ... 72.78 (77.89%) Average number of large basis fcns per batch ... 176.52 (77.05%) Maximum spatial batch extension ... 14.62, 18.90, 16.49 au Average spatial batch extension ... 0.26, 0.26, 0.26 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000113732 Integrated number of electrons ... 66.000106961 Previous integrated no of electrons ... 65.996886646 Old exchange energy = -5.897618717 Eh New exchange energy = -5.897622614 Eh Exchange energy change after final integration = -0.000003897 Eh Total energy after final integration = -348.940293294 Eh Final COS-X integration done in = 4.264 sec Total Energy : -348.94029329 Eh -9495.14810 eV Last Energy change ... 2.9993e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 46 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.940293293762 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.027129371 -0.012008243 0.014242882 2 C : -0.032167877 -0.007808878 -0.010161853 3 H : 0.001668772 0.000153162 0.000283852 4 H : 0.002484869 0.003062618 0.000421078 5 H : 0.001486837 0.000111781 0.002173864 6 C : -0.004337698 0.011949202 -0.002658063 7 H : -0.000066502 -0.000885437 0.001920417 8 H : -0.001393975 0.000636904 -0.000545938 9 H : -0.000895160 -0.000431047 0.001441988 10 C : -0.011630466 0.015738908 -0.004389979 11 C : 0.007209068 -0.005920536 -0.004846201 12 H : -0.000089444 -0.000331464 0.000281723 13 C : -0.001796710 0.002358934 -0.000432586 14 H : -0.000489749 -0.000183066 0.000119162 15 C : 0.003600300 -0.003734149 -0.001544646 16 H : 0.000079980 0.000206438 -0.000059069 17 C : -0.003033424 0.002905783 0.001844172 18 H : 0.000165564 0.000491508 0.000112629 19 C : 0.010734265 -0.006634516 0.002843558 20 H : 0.000127638 0.000595768 -0.000768127 Difference to translation invariance: : -0.0012143387 0.0002736705 0.0002788645 Norm of the cartesian gradient ... 0.0568127189 RMS gradient ... 0.0073344905 MAX gradient ... 0.0321678765 ------- TIMINGS ------- Total SCF gradient time ... 8.627 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.141 sec ( 1.6%) RI-J Coulomb gradient .... 0.799 sec ( 9.3%) COSX gradient .... 4.339 sec ( 50.3%) XC gradient .... 2.384 sec ( 27.6%) CPCM gradient .... 0.454 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.441 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.940293294 Eh Current gradient norm .... 0.056812719 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 .... 0.864474558 Lowest eigenvalues of augmented Hessian: -0.009379691 0.005397498 0.009092852 0.017169888 0.024028392 Length of the computed step .... 0.581482208 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.009380 iter: 1 x= -0.013907 g= 54.807179 f(x)= 0.248122 iter: 2 x= -0.018601 g= 20.286478 f(x)= 0.095225 iter: 3 x= -0.021729 g= 9.483024 f(x)= 0.029661 iter: 4 x= -0.022599 g= 6.284630 f(x)= 0.005469 iter: 5 x= -0.022648 g= 5.662898 f(x)= 0.000277 iter: 6 x= -0.022648 g= 5.630507 f(x)= 0.000001 iter: 7 x= -0.022648 g= 5.630414 f(x)= 0.000000 iter: 8 x= -0.022648 g= 5.630414 f(x)= 0.000000 The output lambda is .... -0.022648 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.1184714234 RMS(Int)= 0.9125589529 Iter 1: RMS(Cart)= 0.0043588094 RMS(Int)= 0.0021982669 Iter 2: RMS(Cart)= 0.0003004128 RMS(Int)= 0.0001090114 Iter 3: RMS(Cart)= 0.0000220821 RMS(Int)= 0.0000127597 Iter 4: RMS(Cart)= 0.0000015388 RMS(Int)= 0.0000007409 Iter 5: RMS(Cart)= 0.0000001152 RMS(Int)= 0.0000000833 Iter 6: RMS(Cart)= 0.0000000084 RMS(Int)= 0.0000000052 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0153703266 0.0000050000 NO RMS gradient 0.0040453004 0.0001000000 NO MAX gradient 0.0264796903 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1303684298 0.0040000000 NO ........................................................ Max(Bonds) 0.0468 Max(Angles) 2.27 Max(Dihed) 7.47 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4528 -0.026480 0.0468 1.4996 2. B(H 2,C 1) 1.0978 0.000235 -0.0033 1.0945 3. B(H 3,C 1) 1.1280 0.003276 -0.0097 1.1183 4. B(H 4,C 1) 1.1003 0.000858 -0.0040 1.0963 5. B(C 5,C 0) 1.5113 -0.002324 0.0013 1.5126 6. B(H 6,C 5) 1.0985 0.000142 -0.0008 1.0977 7. B(H 7,C 5) 1.1135 0.000600 -0.0010 1.1125 8. B(H 8,C 5) 1.0918 0.000299 -0.0019 1.0898 9. B(C 9,C 0) 1.4544 -0.002734 -0.0097 1.4448 10. B(C 10,C 9) 1.4073 -0.007747 0.0115 1.4189 11. B(H 11,C 10) 1.0824 -0.000063 -0.0004 1.0820 12. B(C 12,C 10) 1.3917 0.000427 -0.0008 1.3909 13. B(H 13,C 12) 1.0869 -0.000161 0.0008 1.0877 14. B(C 14,C 12) 1.3823 -0.000704 -0.0010 1.3814 15. B(H 15,C 14) 1.0840 -0.000028 0.0000 1.0840 16. B(C 16,C 14) 1.3928 -0.001922 0.0016 1.3944 17. B(H 17,C 16) 1.0849 -0.000377 0.0006 1.0855 18. B(C 18,C 16) 1.3778 0.001521 -0.0045 1.3734 19. B(C 18,C 9) 1.4070 -0.008959 0.0129 1.4199 20. B(H 19,C 18) 1.0840 -0.000114 0.0001 1.0840 21. A(C 5,C 0,C 9) 108.63 -0.010153 1.94 110.57 22. A(C 1,C 0,C 9) 112.86 -0.004125 2.02 114.88 23. A(C 1,C 0,C 5) 111.40 0.009200 -2.27 109.13 24. A(H 3,C 1,H 4) 104.38 -0.001645 0.27 104.65 25. A(H 2,C 1,H 3) 104.23 -0.002073 0.40 104.63 26. A(H 2,C 1,H 4) 104.58 -0.002525 0.65 105.24 27. A(C 0,C 1,H 4) 112.72 0.001771 -0.50 112.22 28. A(C 0,C 1,H 3) 115.74 0.002759 -0.48 115.26 29. A(C 0,C 1,H 2) 114.02 0.000847 -0.19 113.83 30. A(H 7,C 5,H 8) 106.63 0.000409 -0.23 106.40 31. A(H 6,C 5,H 8) 106.53 0.001436 -0.26 106.27 32. A(C 0,C 5,H 8) 112.47 -0.002415 0.92 113.39 33. A(H 6,C 5,H 7) 106.89 0.001715 -0.88 106.02 34. A(C 0,C 5,H 7) 112.44 0.001443 -0.25 112.18 35. A(C 0,C 5,H 6) 111.48 -0.002292 0.63 112.12 36. A(C 10,C 9,C 18) 116.35 0.008392 -1.97 114.38 37. A(C 0,C 9,C 18) 120.63 -0.004221 0.85 121.47 38. A(C 0,C 9,C 10) 123.02 -0.004170 1.12 124.14 39. A(H 11,C 10,C 12) 118.60 0.001820 -0.42 118.18 40. A(C 9,C 10,C 12) 121.47 -0.003355 0.82 122.29 41. A(C 9,C 10,H 11) 119.93 0.001535 -0.40 119.53 42. A(H 13,C 12,C 14) 119.60 0.000614 -0.14 119.46 43. A(C 10,C 12,C 14) 120.78 -0.002101 0.45 121.23 44. A(C 10,C 12,H 13) 119.62 0.001487 -0.31 119.31 45. A(H 15,C 14,C 16) 120.63 -0.001090 0.30 120.92 46. A(C 12,C 14,C 16) 118.73 0.002435 -0.67 118.06 47. A(C 12,C 14,H 15) 120.64 -0.001345 0.37 121.01 48. A(H 17,C 16,C 18) 119.68 0.001106 -0.25 119.43 49. A(C 14,C 16,C 18) 120.63 -0.001637 0.37 121.00 50. A(C 14,C 16,H 17) 119.69 0.000533 -0.12 119.57 51. A(C 9,C 18,C 16) 122.04 -0.003731 0.99 123.03 52. A(C 16,C 18,H 19) 118.93 0.001933 -0.48 118.46 53. A(C 9,C 18,H 19) 119.02 0.001803 -0.51 118.51 54. D(H 4,C 1,C 0,C 9) 177.71 0.003595 -0.91 176.80 55. D(H 4,C 1,C 0,C 5) -59.77 -0.005831 1.48 -58.29 56. D(H 2,C 1,C 0,C 9) 58.67 0.004983 -1.27 57.40 57. D(H 2,C 1,C 0,C 5) -178.81 -0.004443 1.13 -177.68 58. D(H 3,C 1,C 0,C 5) 60.28 -0.004527 1.08 61.36 59. D(H 3,C 1,C 0,C 9) -62.24 0.004899 -1.31 -63.55 60. D(H 6,C 5,C 0,C 1) 59.44 0.003777 -1.22 58.22 61. D(H 8,C 5,C 0,C 1) 179.02 0.002356 -0.53 178.49 62. D(H 8,C 5,C 0,C 9) -56.06 -0.003840 1.94 -54.11 63. D(H 7,C 5,C 0,C 1) -60.59 0.002188 -0.35 -60.95 64. D(H 7,C 5,C 0,C 9) 64.33 -0.004008 2.12 66.45 65. D(H 6,C 5,C 0,C 9) -175.65 -0.002419 1.26 -174.39 66. D(C 18,C 9,C 0,C 1) -179.64 0.003682 -7.35 -186.99 67. D(C 10,C 9,C 0,C 5) -124.22 0.002298 -7.26 -131.48 68. D(C 10,C 9,C 0,C 1) -0.17 0.003805 -7.47 -7.64 69. D(C 18,C 9,C 0,C 5) 56.31 0.002175 -7.14 49.17 70. D(C 12,C 10,C 9,C 18) 0.27 -0.000396 0.52 0.79 71. D(C 12,C 10,C 9,C 0) -179.22 -0.000455 0.63 -178.59 72. D(H 11,C 10,C 9,C 18) -179.81 -0.000232 0.30 -179.51 73. D(H 11,C 10,C 9,C 0) 0.70 -0.000291 0.41 1.11 74. D(C 14,C 12,C 10,H 11) 179.79 0.000218 -0.27 179.52 75. D(C 14,C 12,C 10,C 9) -0.28 0.000380 -0.49 -0.77 76. D(H 13,C 12,C 10,H 11) 0.00 -0.000066 0.11 0.12 77. D(H 13,C 12,C 10,C 9) 179.93 0.000096 -0.11 179.82 78. D(C 16,C 14,C 12,H 13) 179.83 0.000216 -0.27 179.57 79. D(C 16,C 14,C 12,C 10) 0.05 -0.000071 0.12 0.16 80. D(H 15,C 14,C 12,H 13) -0.25 0.000245 -0.32 -0.57 81. D(H 15,C 14,C 12,C 10) 179.96 -0.000042 0.06 180.02 82. D(C 18,C 16,C 14,C 12) 0.19 -0.000174 0.22 0.41 83. D(H 17,C 16,C 14,H 15) -0.11 0.000148 -0.21 -0.32 84. D(H 17,C 16,C 14,C 12) 179.80 0.000177 -0.26 179.54 85. D(C 18,C 16,C 14,H 15) -179.72 -0.000203 0.27 -179.45 86. D(H 19,C 18,C 16,H 17) -0.37 0.000314 -0.43 -0.81 87. D(C 9,C 18,C 16,H 17) -179.81 -0.000219 0.29 -179.51 88. D(C 9,C 18,C 16,C 14) -0.20 0.000130 -0.18 -0.38 89. D(H 19,C 18,C 9,C 10) -179.47 -0.000385 0.54 -178.93 90. D(H 19,C 18,C 9,C 0) 0.03 -0.000329 0.44 0.48 91. D(H 19,C 18,C 16,C 14) 179.24 0.000663 -0.91 178.33 92. D(C 16,C 18,C 9,C 10) -0.03 0.000149 -0.19 -0.22 93. D(C 16,C 18,C 9,C 0) 179.47 0.000205 -0.29 179.18 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.273524 0.288117 -0.555733 C 1.018938 0.886460 -0.086492 H 1.034558 1.123408 0.981937 H 1.315141 1.839179 -0.591725 H 1.869266 0.212812 -0.244712 C -0.156877 -0.047043 -2.026091 H 0.668723 -0.742026 -2.227057 H 0.042026 0.853844 -2.647778 H -1.053296 -0.511891 -2.436037 C -1.444539 1.097737 -0.309557 C -1.440281 2.291406 0.457565 H -0.511504 2.649122 0.882083 C -2.596855 3.026821 0.694403 H -2.538185 3.933628 1.292197 C -3.814645 2.633384 0.174637 H -4.713906 3.209290 0.361078 C -3.854391 1.471458 -0.595129 H -4.799732 1.135506 -1.009569 C -2.717836 0.734923 -0.822889 H -2.800750 -0.176193 -1.404350 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.516885 0.544461 -1.050184 1 C 6.0000 0 12.011 1.925513 1.675166 -0.163447 2 H 1.0000 0 1.008 1.955030 2.122933 1.855592 3 H 1.0000 0 1.008 2.485256 3.475544 -1.118199 4 H 1.0000 0 1.008 3.532400 0.402157 -0.462439 5 C 6.0000 0 12.011 -0.296455 -0.088899 -3.828758 6 H 1.0000 0 1.008 1.263703 -1.402226 -4.208528 7 H 1.0000 0 1.008 0.079417 1.613530 -5.003575 8 H 1.0000 0 1.008 -1.990441 -0.967334 -4.603443 9 C 6.0000 0 12.011 -2.729784 2.074422 -0.584977 10 C 6.0000 0 12.011 -2.721737 4.330130 0.864673 11 H 1.0000 0 1.008 -0.966602 5.006115 1.666896 12 C 6.0000 0 12.011 -4.907344 5.719863 1.312231 13 H 1.0000 0 1.008 -4.796475 7.433479 2.441899 14 C 6.0000 0 12.011 -7.208635 4.976375 0.330017 15 H 1.0000 0 1.008 -8.907991 6.064679 0.682338 16 C 6.0000 0 12.011 -7.283743 2.780652 -1.124631 17 H 1.0000 0 1.008 -9.070178 2.145796 -1.907810 18 C 6.0000 0 12.011 -5.135966 1.388803 -1.555034 19 H 1.0000 0 1.008 -5.292650 -0.332956 -2.653836 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.499552405222 0.00000000 0.00000000 H 2 1 0 1.094499616626 113.83789233 0.00000000 H 2 1 3 1.118333910582 115.26706890 239.05827752 H 2 1 3 1.096308528709 112.22036528 119.39984165 C 1 2 3 1.512577477852 109.03424070 182.28053982 H 6 1 2 1.097726765660 112.10164762 58.23896199 H 6 1 2 1.112498799021 112.18361310 299.08311222 H 6 1 2 1.089819525878 113.37456516 178.53153425 C 1 2 3 1.444771782525 114.93985114 57.42925870 C 10 1 2 1.418922092457 124.13239411 352.44083257 H 11 10 1 1.082036924472 119.52468055 1.10378884 C 11 10 1 1.390895425548 122.30061542 181.40525213 H 13 11 10 1.087703099165 119.30982649 179.81200440 C 13 11 10 1.381290147103 121.22703936 359.21526779 H 15 13 11 1.084018854554 121.01934765 180.02074509 C 15 13 11 1.394342905888 118.04874027 0.15404250 H 17 15 13 1.085492271904 119.57133946 179.54807208 C 17 15 13 1.373358768594 120.98897691 0.41001578 H 19 17 15 1.084021981449 118.45164806 178.33217928 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.833743369333 0.00000000 0.00000000 H 2 1 0 2.068304529105 113.83789233 0.00000000 H 2 1 3 2.113344817276 115.26706890 239.05827752 H 2 1 3 2.071722877542 112.22036528 119.39984165 C 1 2 3 2.858357189477 109.03424070 182.28053982 H 6 1 2 2.074402956972 112.10164762 58.23896199 H 6 1 2 2.102318054466 112.18361310 299.08311222 H 6 1 2 2.059460439310 113.37456516 178.53153425 C 1 2 3 2.730222994990 114.93985114 57.42925870 C 10 1 2 2.681374160115 124.13239411 352.44083257 H 11 10 1 2.044753454042 119.52468055 1.10378884 C 11 10 1 2.628411435210 122.30061542 181.40525213 H 13 11 10 2.055460972440 119.30982649 179.81200440 C 13 11 10 2.610260089508 121.22703936 359.21526779 H 15 13 11 2.048498759114 121.01934765 180.02074509 C 15 13 11 2.634926228904 118.04874027 0.15404250 H 17 15 13 2.051283114386 119.57133946 179.54807208 C 17 15 13 2.595271956262 120.98897691 0.41001578 H 19 17 15 2.048504668089 118.45164806 178.33217928 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.199e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21641 ( 0.0 sec) 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 ... 21641 Total number of batches ... 347 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 98.11 (68.61%) Average number of basis functions per batch ... 241.44 (69.98%) Average number of large shells per batch ... 77.78 (79.28%) Average number of large basis fcns per batch ... 188.89 (78.23%) Maximum spatial batch extension ... 17.29, 18.32, 15.86 au Average spatial batch extension ... 0.40, 0.42, 0.38 au Time for grid setup = 0.088 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8051 ( 0.0 sec) 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 ... 8051 Total number of batches ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 403 Average number of shells per batch ... 102.33 (71.56%) Average number of basis functions per batch ... 254.00 (73.62%) Average number of large shells per batch ... 82.89 (81.00%) Average number of large basis fcns per batch ... 203.00 (79.92%) Maximum spatial batch extension ... 14.85, 16.31, 13.25 au Average spatial batch extension ... 0.46, 0.56, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10251 ( 0.0 sec) 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 ... 10251 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 513 Average number of shells per batch ... 100.87 (70.54%) Average number of basis functions per batch ... 248.09 (71.91%) Average number of large shells per batch ... 79.87 (79.18%) Average number of large basis fcns per batch ... 194.13 (78.25%) Maximum spatial batch extension ... 18.34, 16.96, 13.55 au Average spatial batch extension ... 0.47, 0.50, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18855 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18855 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 943 Average number of shells per batch ... 100.23 (70.09%) Average number of basis functions per batch ... 247.41 (71.71%) Average number of large shells per batch ... 79.72 (79.53%) Average number of large basis fcns per batch ... 194.44 (78.59%) Maximum spatial batch extension ... 16.60, 17.12, 12.93 au Average spatial batch extension ... 0.41, 0.43, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.311 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 607 GEPOL Volume ... 1135.2883 GEPOL Surface-area ... 621.0296 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 -348.9366172096 0.000000000000 0.01184556 0.00014463 0.0077016 0.016258417 1 -348.9390476225 -0.002430412892 0.01130947 0.00017070 0.0069360 0.014647513 2 -348.9426471081 -0.003599485607 0.01882553 0.00025429 0.0060804 0.011849756 3 -348.9471588362 -0.004511728078 0.02899471 0.00042144 0.0036668 0.007137781 *** 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 -348.94975572 -0.0025968804 0.000305 0.000305 0.002023 0.000031 *** Restarting incremental Fock matrix formation *** 5 -348.94975879 -0.0000030689 0.000139 0.000884 0.001318 0.000025 6 -348.94975778 0.0000010013 0.000242 0.000364 0.000379 0.000008 7 -348.94975946 -0.0000016747 0.000017 0.000125 0.000242 0.000005 8 -348.94975946 -0.0000000059 0.000017 0.000048 0.000088 0.000002 9 -348.94975948 -0.0000000171 0.000004 0.000019 0.000080 0.000001 10 -348.94975948 -0.0000000002 0.000006 0.000010 0.000034 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84010 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84010 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4200 Average number of shells per batch ... 93.10 (65.11%) Average number of basis functions per batch ... 228.02 (66.09%) Average number of large shells per batch ... 72.25 (77.60%) Average number of large basis fcns per batch ... 174.43 (76.50%) Maximum spatial batch extension ... 17.63, 13.35, 17.23 au Average spatial batch extension ... 0.25, 0.25, 0.24 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000085936 Integrated number of electrons ... 66.000202676 Previous integrated no of electrons ... 65.998890355 Old exchange energy = -5.895372471 Eh New exchange energy = -5.895379903 Eh Exchange energy change after final integration = -0.000007432 Eh Total energy after final integration = -348.949852850 Eh Final COS-X integration done in = 4.271 sec Total Energy : -348.94985285 Eh -9495.40823 eV Last Energy change ... 7.1162e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 39 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.949852849500 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.006013947 -0.022235354 0.011130904 2 C : -0.006044657 -0.001156076 -0.004493749 3 H : 0.001318542 0.000172550 -0.001171420 4 H : 0.003407246 0.001909625 0.000719468 5 H : 0.001333317 0.001638975 0.001744434 6 C : -0.003173978 0.010252739 -0.001818545 7 H : 0.000128858 -0.000122348 0.000385433 8 H : -0.000375055 0.000766549 -0.000888535 9 H : 0.000319492 0.000622141 0.001310390 10 C : -0.008978740 0.010539169 -0.005642752 11 C : 0.004745608 -0.003268671 -0.003553383 12 H : -0.001065682 -0.000359270 0.000068824 13 C : -0.007278187 0.001526329 -0.001599299 14 H : -0.000737410 0.000445452 0.000420928 15 C : 0.006148966 -0.002551362 -0.000175523 16 H : 0.000065534 -0.000023055 0.000022037 17 C : 0.000276149 0.000864622 -0.000236670 18 H : 0.000352498 0.000665799 0.000543346 19 C : 0.001553717 -0.000370707 0.003709546 20 H : 0.000488966 0.000491780 0.000344069 Difference to translation invariance: : -0.0015008690 -0.0001911138 0.0008195031 Norm of the cartesian gradient ... 0.0354089089 RMS gradient ... 0.0045712705 MAX gradient ... 0.0222353543 ------- TIMINGS ------- Total SCF gradient time ... 8.565 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.139 sec ( 1.6%) RI-J Coulomb gradient .... 0.795 sec ( 9.3%) COSX gradient .... 4.285 sec ( 50.0%) XC gradient .... 2.389 sec ( 27.9%) CPCM gradient .... 0.449 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.436 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.949852850 Eh Current gradient norm .... 0.035408909 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 .... 0.840903316 Lowest eigenvalues of augmented Hessian: -0.006068067 0.005252991 0.009076181 0.017189485 0.023940512 Length of the computed step .... 0.643576221 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.006068 iter: 1 x= -0.009485 g= 94.880211 f(x)= 0.324190 iter: 2 x= -0.013261 g= 33.855155 f(x)= 0.127857 iter: 3 x= -0.016132 g= 14.823881 f(x)= 0.042547 iter: 4 x= -0.017158 g= 9.024423 f(x)= 0.009258 iter: 5 x= -0.017248 g= 7.709486 f(x)= 0.000699 iter: 6 x= -0.017249 g= 7.606269 f(x)= 0.000005 iter: 7 x= -0.017249 g= 7.605573 f(x)= 0.000000 iter: 8 x= -0.017249 g= 7.605573 f(x)= 0.000000 The output lambda is .... -0.017249 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.1216480817 RMS(Int)= 0.0312565403 Iter 1: RMS(Cart)= 0.0047933084 RMS(Int)= 0.0023344357 Iter 2: RMS(Cart)= 0.0004144038 RMS(Int)= 0.0001129618 Iter 3: RMS(Cart)= 0.0000317973 RMS(Int)= 0.0000161499 Iter 4: RMS(Cart)= 0.0000028768 RMS(Int)= 0.0000009450 Iter 5: RMS(Cart)= 0.0000002352 RMS(Int)= 0.0000001240 Iter 6: RMS(Cart)= 0.0000000211 RMS(Int)= 0.0000000082 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0095595557 0.0000050000 NO RMS gradient 0.0024215010 0.0001000000 NO MAX gradient 0.0103271226 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1490899460 0.0040000000 NO ........................................................ Max(Bonds) 0.0307 Max(Angles) 2.76 Max(Dihed) 8.54 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4996 0.000364 0.0241 1.5236 2. B(H 2,C 1) 1.0945 -0.001153 0.0011 1.0956 3. B(H 3,C 1) 1.1183 0.002328 -0.0083 1.1100 4. B(H 4,C 1) 1.0963 -0.000184 -0.0013 1.0950 5. B(C 5,C 0) 1.5126 -0.001640 0.0035 1.5161 6. B(H 6,C 5) 1.0977 0.000162 -0.0008 1.0969 7. B(H 7,C 5) 1.1125 0.001086 -0.0026 1.1099 8. B(H 8,C 5) 1.0898 -0.001066 0.0012 1.0910 9. B(C 9,C 0) 1.4448 0.006261 -0.0307 1.4141 10. B(C 10,C 9) 1.4189 -0.003059 0.0083 1.4273 11. B(H 11,C 10) 1.0820 -0.000957 0.0016 1.0837 12. B(C 12,C 10) 1.3909 0.003438 -0.0044 1.3865 13. B(H 13,C 12) 1.0877 0.000545 -0.0006 1.0871 14. B(C 14,C 12) 1.3813 -0.005128 0.0051 1.3864 15. B(H 15,C 14) 1.0840 -0.000132 0.0003 1.0843 16. B(C 16,C 14) 1.3943 -0.003188 0.0042 1.3986 17. B(H 17,C 16) 1.0855 -0.000770 0.0017 1.0872 18. B(C 18,C 16) 1.3734 -0.002559 0.0010 1.3743 19. B(C 18,C 9) 1.4200 -0.004397 0.0106 1.4306 20. B(H 19,C 18) 1.0840 -0.000619 0.0012 1.0852 21. A(C 5,C 0,C 9) 110.63 -0.010327 2.76 113.38 22. A(C 1,C 0,C 9) 114.94 0.003784 0.31 115.25 23. A(C 1,C 0,C 5) 109.03 0.001073 -0.80 108.24 24. A(H 3,C 1,H 4) 104.65 -0.003015 0.74 105.38 25. A(H 2,C 1,H 3) 104.64 -0.002470 0.66 105.30 26. A(H 2,C 1,H 4) 105.24 -0.002330 0.74 105.98 27. A(C 0,C 1,H 4) 112.22 0.002557 -0.74 111.48 28. A(C 0,C 1,H 3) 115.27 0.003830 -0.93 114.34 29. A(C 0,C 1,H 2) 113.84 0.000436 -0.21 113.63 30. A(H 7,C 5,H 8) 106.40 0.000128 -0.07 106.33 31. A(H 6,C 5,H 8) 106.24 0.000764 -0.27 105.97 32. A(C 0,C 5,H 8) 113.37 -0.001627 0.79 114.17 33. A(H 6,C 5,H 7) 106.02 0.000202 -0.47 105.54 34. A(C 0,C 5,H 7) 112.18 0.000907 -0.33 111.85 35. A(C 0,C 5,H 6) 112.10 -0.000256 0.28 112.38 36. A(C 10,C 9,C 18) 114.40 0.001363 -1.07 113.32 37. A(C 0,C 9,C 18) 121.47 -0.003837 1.22 122.69 38. A(C 0,C 9,C 10) 124.13 0.002477 -0.15 123.98 39. A(H 11,C 10,C 12) 118.17 0.000632 -0.26 117.91 40. A(C 9,C 10,C 12) 122.30 -0.001744 0.63 122.93 41. A(C 9,C 10,H 11) 119.52 0.001112 -0.36 119.16 42. A(H 13,C 12,C 14) 119.46 -0.000121 -0.00 119.46 43. A(C 10,C 12,C 14) 121.23 -0.001181 0.37 121.60 44. A(C 10,C 12,H 13) 119.31 0.001304 -0.37 118.94 45. A(H 15,C 14,C 16) 120.93 -0.000942 0.29 121.23 46. A(C 12,C 14,C 16) 118.05 0.001935 -0.63 117.42 47. A(C 12,C 14,H 15) 121.02 -0.000993 0.34 121.36 48. A(H 17,C 16,C 18) 119.43 0.000860 -0.29 119.14 49. A(C 14,C 16,C 18) 120.99 -0.000677 0.31 121.30 50. A(C 14,C 16,H 17) 119.57 -0.000184 -0.02 119.55 51. A(C 9,C 18,C 16) 123.03 0.000307 0.39 123.42 52. A(C 16,C 18,H 19) 118.45 0.000400 -0.31 118.15 53. A(C 9,C 18,H 19) 118.51 -0.000702 -0.09 118.41 54. D(H 4,C 1,C 0,C 9) 176.83 0.004204 -1.32 175.51 55. D(H 4,C 1,C 0,C 5) -58.32 -0.005854 1.82 -56.50 56. D(H 2,C 1,C 0,C 9) 57.43 0.005053 -1.60 55.83 57. D(H 2,C 1,C 0,C 5) -177.72 -0.005005 1.54 -176.18 58. D(H 3,C 1,C 0,C 5) 61.34 -0.005049 1.52 62.86 59. D(H 3,C 1,C 0,C 9) -63.51 0.005009 -1.61 -65.13 60. D(H 6,C 5,C 0,C 1) 58.24 0.001098 -0.93 57.31 61. D(H 8,C 5,C 0,C 1) 178.53 0.000732 -0.51 178.02 62. D(H 8,C 5,C 0,C 9) -54.13 -0.001046 1.29 -52.84 63. D(H 7,C 5,C 0,C 1) -60.92 0.000389 -0.27 -61.19 64. D(H 7,C 5,C 0,C 9) 66.42 -0.001390 1.53 67.95 65. D(H 6,C 5,C 0,C 9) -174.43 -0.000680 0.88 -173.55 66. D(C 18,C 9,C 0,C 1) 173.10 0.000299 -6.56 166.54 67. D(C 10,C 9,C 0,C 5) -131.57 0.004742 -8.54 -140.11 68. D(C 10,C 9,C 0,C 1) -7.56 0.000673 -7.35 -14.91 69. D(C 18,C 9,C 0,C 5) 49.09 0.004368 -7.75 41.34 70. D(C 12,C 10,C 9,C 18) 0.79 -0.000291 0.49 1.28 71. D(C 12,C 10,C 9,C 0) -178.59 -0.000609 1.27 -177.32 72. D(H 11,C 10,C 9,C 18) -179.51 -0.000148 0.22 -179.29 73. D(H 11,C 10,C 9,C 0) 1.10 -0.000466 1.00 2.11 74. D(C 14,C 12,C 10,H 11) 179.51 0.000055 -0.08 179.43 75. D(C 14,C 12,C 10,C 9) -0.78 0.000197 -0.35 -1.13 76. D(H 13,C 12,C 10,H 11) 0.11 -0.000105 0.22 0.33 77. D(H 13,C 12,C 10,C 9) 179.81 0.000038 -0.04 179.77 78. D(C 16,C 14,C 12,H 13) 179.56 0.000123 -0.19 179.37 79. D(C 16,C 14,C 12,C 10) 0.15 -0.000045 0.12 0.27 80. D(H 15,C 14,C 12,H 13) -0.58 0.000088 -0.16 -0.74 81. D(H 15,C 14,C 12,C 10) -179.98 -0.000080 0.15 -179.83 82. D(C 18,C 16,C 14,C 12) 0.41 0.000030 -0.07 0.34 83. D(H 17,C 16,C 14,H 15) -0.32 -0.000007 -0.00 -0.32 84. D(H 17,C 16,C 14,C 12) 179.55 -0.000042 0.03 179.57 85. D(C 18,C 16,C 14,H 15) -179.46 0.000065 -0.10 -179.56 86. D(H 19,C 18,C 16,H 17) -0.81 0.000208 -0.42 -1.23 87. D(C 9,C 18,C 16,H 17) -179.51 -0.000080 0.14 -179.37 88. D(C 9,C 18,C 16,C 14) -0.37 -0.000160 0.24 -0.13 89. D(H 19,C 18,C 9,C 10) -178.92 -0.000035 0.12 -178.80 90. D(H 19,C 18,C 9,C 0) 0.48 0.000316 -0.64 -0.16 91. D(H 19,C 18,C 16,C 14) 178.33 0.000127 -0.33 178.00 92. D(C 16,C 18,C 9,C 10) -0.22 0.000267 -0.45 -0.67 93. D(C 16,C 18,C 9,C 0) 179.18 0.000617 -1.21 177.98 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.283868 0.322950 -0.552725 C 1.034843 0.964300 -0.139023 H 1.062208 1.273836 0.911543 H 1.304002 1.871704 -0.718996 H 1.875109 0.274899 -0.272188 C -0.152534 -0.140278 -1.990322 H 0.681768 -0.838740 -2.129383 H 0.049615 0.705466 -2.679994 H -1.036822 -0.647950 -2.378491 C -1.436310 1.108762 -0.320354 C -1.459045 2.262464 0.519633 H -0.540112 2.590574 0.991080 C -2.613710 2.986320 0.774827 H -2.557528 3.853117 1.428441 C -3.828572 2.641470 0.202686 H -4.728646 3.211960 0.402815 C -3.849343 1.527005 -0.642021 H -4.784960 1.221651 -1.103882 C -2.711304 0.797429 -0.889667 H -2.792459 -0.077000 -1.527198 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.536433 0.610288 -1.044499 1 C 6.0000 0 12.011 1.955570 1.822263 -0.262715 2 H 1.0000 0 1.008 2.007283 2.407200 1.722567 3 H 1.0000 0 1.008 2.464207 3.537009 -1.358705 4 H 1.0000 0 1.008 3.543442 0.519483 -0.514361 5 C 6.0000 0 12.011 -0.288248 -0.265086 -3.761163 6 H 1.0000 0 1.008 1.288354 -1.584989 -4.023952 7 H 1.0000 0 1.008 0.093759 1.333138 -5.064454 8 H 1.0000 0 1.008 -1.959310 -1.224448 -4.494696 9 C 6.0000 0 12.011 -2.714233 2.095257 -0.605382 10 C 6.0000 0 12.011 -2.757196 4.275437 0.981964 11 H 1.0000 0 1.008 -1.020664 4.895475 1.872869 12 C 6.0000 0 12.011 -4.939197 5.643328 1.464210 13 H 1.0000 0 1.008 -4.833027 7.281336 2.699363 14 C 6.0000 0 12.011 -7.234953 4.991655 0.383020 15 H 1.0000 0 1.008 -8.935846 6.069725 0.761211 16 C 6.0000 0 12.011 -7.274204 2.885620 -1.213244 17 H 1.0000 0 1.008 -9.042264 2.308586 -2.086035 18 C 6.0000 0 12.011 -5.123622 1.506922 -1.681228 19 H 1.0000 0 1.008 -5.276982 -0.145509 -2.885985 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.523639952889 0.00000000 0.00000000 H 2 1 0 1.095559528944 113.63562529 0.00000000 H 2 1 3 1.110043903857 114.33618164 239.05516968 H 2 1 3 1.095013073358 111.47626108 119.67907013 C 1 2 3 1.516084781409 108.12567627 183.81502595 H 6 1 2 1.096926286731 112.37396441 57.34057813 H 6 1 2 1.109862217822 111.85012224 298.83770154 H 6 1 2 1.091041588792 114.16214867 178.05032421 C 1 2 3 1.414078577701 115.26655957 55.82651516 C 10 1 2 1.427277911858 123.97849716 345.13214839 H 11 10 1 1.083677543592 119.16104341 2.08769790 C 11 10 1 1.386486411561 122.92886894 182.66192798 H 13 11 10 1.087062644310 118.94174165 179.75891291 C 13 11 10 1.386418354778 121.59641096 358.85224975 H 15 13 11 1.084271236385 121.35624830 180.17065488 C 15 13 11 1.398568748231 117.41732907 0.26395525 H 17 15 13 1.087169024285 119.55005803 179.58653417 C 17 15 13 1.374314962833 121.30291899 0.35039652 H 19 17 15 1.085198859080 118.14431401 178.01378209 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.879262237661 0.00000000 0.00000000 H 2 1 0 2.070307473112 113.63562529 0.00000000 H 2 1 3 2.097678974918 114.33618164 239.05516968 H 2 1 3 2.069274821709 111.47626108 119.67907013 C 1 2 3 2.864985032668 108.12567627 183.81502595 H 6 1 2 2.072890271021 112.37396441 57.34057813 H 6 1 2 2.097335638071 111.85012224 298.83770154 H 6 1 2 2.061769803535 114.16214867 178.05032421 C 1 2 3 2.672221243699 115.26655957 55.82651516 C 10 1 2 2.697164370407 123.97849716 345.13214839 H 11 10 1 2.047853774870 119.16104341 2.08769790 C 11 10 1 2.620079606254 122.92886894 182.66192798 H 13 11 10 2.054250688161 118.94174165 179.75891291 C 13 11 10 2.619950997572 121.59641096 358.85224975 H 15 13 11 2.048975691657 121.35624830 180.17065488 C 15 13 11 2.642911913618 117.41732907 0.26395525 H 17 15 13 2.054451717182 119.55005803 179.58653417 C 17 15 13 2.597078901504 121.30291899 0.35039652 H 19 17 15 2.050728644505 118.14431401 178.01378209 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.514e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.029 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21660 ( 0.0 sec) 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 ... 21660 Total number of batches ... 346 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.09 (69.29%) Average number of basis functions per batch ... 243.89 (70.69%) Average number of large shells per batch ... 78.13 (78.85%) Average number of large basis fcns per batch ... 190.49 (78.10%) Maximum spatial batch extension ... 14.78, 18.54, 14.18 au Average spatial batch extension ... 0.36, 0.38, 0.38 au Time for grid setup = 0.091 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8049 ( 0.0 sec) 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 ... 8049 Total number of batches ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 402 Average number of shells per batch ... 100.61 (70.36%) Average number of basis functions per batch ... 248.39 (72.00%) Average number of large shells per batch ... 80.72 (80.23%) Average number of large basis fcns per batch ... 196.28 (79.02%) Maximum spatial batch extension ... 14.84, 16.48, 13.15 au Average spatial batch extension ... 0.56, 0.61, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10247 ( 0.0 sec) 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 ... 10247 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 512 Average number of shells per batch ... 101.59 (71.04%) Average number of basis functions per batch ... 249.50 (72.32%) Average number of large shells per batch ... 81.27 (80.00%) Average number of large basis fcns per batch ... 199.27 (79.87%) Maximum spatial batch extension ... 16.04, 16.86, 13.78 au Average spatial batch extension ... 0.46, 0.56, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18897 ( 0.0 sec) 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 ... 18897 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 945 Average number of shells per batch ... 99.54 (69.61%) Average number of basis functions per batch ... 245.13 (71.05%) Average number of large shells per batch ... 79.08 (79.44%) Average number of large basis fcns per batch ... 192.97 (78.72%) Maximum spatial batch extension ... 14.79, 18.71, 13.84 au Average spatial batch extension ... 0.38, 0.42, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.320 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 603 GEPOL Volume ... 1135.1880 GEPOL Surface-area ... 621.3989 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 -348.9393525357 0.000000000000 0.00856389 0.00012340 0.0087858 0.016201978 1 -348.9417231323 -0.002370596601 0.00609959 0.00011113 0.0079836 0.014624042 2 -348.9454824156 -0.003759283285 0.01149989 0.00019515 0.0064636 0.011752204 3 -348.9499400559 -0.004457640244 0.02296803 0.00034223 0.0038624 0.007079954 *** 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 -348.95248498 -0.0025449254 0.000194 0.000194 0.000498 0.000013 *** Restarting incremental Fock matrix formation *** 5 -348.95248692 -0.0000019431 0.000072 0.000315 0.001743 0.000032 6 -348.95248646 0.0000004675 0.000153 0.000232 0.000191 0.000005 7 -348.95248721 -0.0000007577 0.000011 0.000060 0.000227 0.000004 8 -348.95248722 -0.0000000053 0.000006 0.000013 0.000154 0.000003 ***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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84069 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84069 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4203 Average number of shells per batch ... 93.84 (65.62%) Average number of basis functions per batch ... 229.71 (66.58%) Average number of large shells per batch ... 72.64 (77.41%) Average number of large basis fcns per batch ... 175.41 (76.36%) Maximum spatial batch extension ... 15.49, 18.08, 16.79 au Average spatial batch extension ... 0.26, 0.26, 0.25 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000119428 Integrated number of electrons ... 66.000069921 Previous integrated no of electrons ... 66.000241253 Old exchange energy = -5.894650740 Eh New exchange energy = -5.894657352 Eh Exchange energy change after final integration = -0.000006612 Eh Total energy after final integration = -348.952613266 Eh Final COS-X integration done in = 4.230 sec Total Energy : -348.95261327 Eh -9495.48335 eV Last Energy change ... -6.3325e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 34 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.952613266027 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.015024154 -0.018883252 0.015935014 2 C : 0.004267965 0.006188138 -0.004612543 3 H : 0.000353965 0.001071987 0.000422591 4 H : 0.002541648 0.000076674 0.001227495 5 H : 0.000573616 0.001293180 0.001031963 6 C : -0.001421668 0.008730624 -0.003461562 7 H : -0.000059877 0.000189232 -0.000695111 8 H : 0.000267881 0.000097028 -0.000504920 9 H : 0.000319265 0.000281583 0.000033017 10 C : 0.006784773 0.002132657 -0.008437022 11 C : 0.001885062 -0.002454889 -0.002669977 12 H : 0.000285186 -0.000250991 0.000301018 13 C : -0.004384693 0.001560220 -0.000040711 14 H : -0.000501647 -0.000065676 -0.000008973 15 C : 0.003966401 0.000323138 0.001234192 16 H : -0.000344156 0.000138763 0.000105493 17 C : 0.000036463 -0.001305220 -0.002170282 18 H : -0.000465582 0.000267476 0.000203204 19 C : -0.001167379 0.001094037 0.003029436 20 H : 0.000441217 -0.000576556 0.000358842 Difference to translation invariance: : -0.0016457134 -0.0000918485 0.0012811634 Norm of the cartesian gradient ... 0.0348574794 RMS gradient ... 0.0045000812 MAX gradient ... 0.0188832518 ------- TIMINGS ------- Total SCF gradient time ... 8.557 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.789 sec ( 9.2%) COSX gradient .... 4.292 sec ( 50.2%) XC gradient .... 2.383 sec ( 27.8%) CPCM gradient .... 0.448 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.436 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.952613266 Eh Current gradient norm .... 0.034857479 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 .... 0.884665865 Lowest eigenvalues of augmented Hessian: -0.003743798 0.004401767 0.009075665 0.017315566 0.023485785 Length of the computed step .... 0.527007557 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003744 iter: 1 x= -0.006175 g= 77.221875 f(x)= 0.187737 iter: 2 x= -0.008417 g= 30.525779 f(x)= 0.068455 iter: 3 x= -0.009586 g= 15.990995 f(x)= 0.018679 iter: 4 x= -0.009790 g= 12.039982 f(x)= 0.002458 iter: 5 x= -0.009795 g= 11.491841 f(x)= 0.000057 iter: 6 x= -0.009795 g= 11.479058 f(x)= 0.000000 iter: 7 x= -0.009795 g= 11.479051 f(x)= 0.000000 The output lambda is .... -0.009795 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.1205545557 RMS(Int)= 0.6513572329 Iter 1: RMS(Cart)= 0.0047635064 RMS(Int)= 0.0023328539 Iter 2: RMS(Cart)= 0.0003941386 RMS(Int)= 0.0001252103 Iter 3: RMS(Cart)= 0.0000347000 RMS(Int)= 0.0000168701 Iter 4: RMS(Cart)= 0.0000028946 RMS(Int)= 0.0000010487 Iter 5: RMS(Cart)= 0.0000002743 RMS(Int)= 0.0000001340 Iter 6: RMS(Cart)= 0.0000000227 RMS(Int)= 0.0000000089 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0027604165 0.0000050000 NO RMS gradient 0.0021425765 0.0001000000 NO MAX gradient 0.0101021000 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1588506856 0.0040000000 NO ........................................................ Max(Bonds) 0.0071 Max(Angles) 2.13 Max(Dihed) 9.10 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5236 0.010102 0.0071 1.5307 2. B(H 2,C 1) 1.0956 0.000616 -0.0010 1.0946 3. B(H 3,C 1) 1.1100 0.000170 -0.0036 1.1065 4. B(H 4,C 1) 1.0950 -0.000443 0.0000 1.0951 5. B(C 5,C 0) 1.5161 0.001774 -0.0026 1.5135 6. B(H 6,C 5) 1.0969 -0.000019 -0.0007 1.0962 7. B(H 7,C 5) 1.1099 0.000499 -0.0023 1.1075 8. B(H 8,C 5) 1.0910 -0.000433 0.0012 1.0922 9. B(C 9,C 0) 1.4141 -0.007074 0.0020 1.4161 10. B(C 10,C 9) 1.4273 -0.002041 0.0061 1.4334 11. B(H 11,C 10) 1.0837 0.000348 0.0003 1.0840 12. B(C 12,C 10) 1.3865 0.002538 -0.0052 1.3813 13. B(H 13,C 12) 1.0871 -0.000112 -0.0001 1.0870 14. B(C 14,C 12) 1.3864 -0.002754 0.0057 1.3921 15. B(H 15,C 14) 1.0843 0.000295 -0.0004 1.0839 16. B(C 16,C 14) 1.3986 0.000622 0.0014 1.4000 17. B(H 17,C 16) 1.0872 0.000187 0.0006 1.0877 18. B(C 18,C 16) 1.3743 -0.001271 0.0020 1.3763 19. B(C 18,C 9) 1.4306 -0.000846 0.0059 1.4366 20. B(H 19,C 18) 1.0852 0.000248 0.0002 1.0854 21. A(C 5,C 0,C 9) 113.34 -0.006015 2.13 115.47 22. A(C 1,C 0,C 9) 115.27 0.000903 0.85 116.11 23. A(C 1,C 0,C 5) 108.13 -0.000956 0.46 108.59 24. A(H 3,C 1,H 4) 105.37 -0.002354 0.82 106.19 25. A(H 2,C 1,H 3) 105.31 -0.001997 0.68 105.99 26. A(H 2,C 1,H 4) 105.98 -0.001076 0.56 106.54 27. A(C 0,C 1,H 4) 111.48 0.001547 -0.68 110.79 28. A(C 0,C 1,H 3) 114.34 0.003403 -1.06 113.27 29. A(C 0,C 1,H 2) 113.64 -0.000116 -0.08 113.56 30. A(H 7,C 5,H 8) 106.33 -0.000254 0.06 106.39 31. A(H 6,C 5,H 8) 105.97 -0.000340 -0.12 105.85 32. A(C 0,C 5,H 8) 114.16 -0.000017 0.42 114.58 33. A(H 6,C 5,H 7) 105.54 -0.000764 -0.05 105.49 34. A(C 0,C 5,H 7) 111.85 0.000298 -0.20 111.65 35. A(C 0,C 5,H 6) 112.37 0.000937 -0.15 112.22 36. A(C 10,C 9,C 18) 113.32 0.000181 -0.52 112.80 37. A(C 0,C 9,C 18) 122.68 -0.000097 0.63 123.31 38. A(C 0,C 9,C 10) 123.98 -0.000085 -0.12 123.86 39. A(H 11,C 10,C 12) 117.91 0.000392 -0.19 117.71 40. A(C 9,C 10,C 12) 122.93 -0.000244 0.34 123.27 41. A(C 9,C 10,H 11) 119.16 -0.000147 -0.15 119.01 42. A(H 13,C 12,C 14) 119.46 -0.000077 0.03 119.48 43. A(C 10,C 12,C 14) 121.60 -0.000680 0.29 121.89 44. A(C 10,C 12,H 13) 118.94 0.000757 -0.32 118.62 45. A(H 15,C 14,C 16) 121.23 -0.000545 0.25 121.47 46. A(C 12,C 14,C 16) 117.42 0.001045 -0.51 116.91 47. A(C 12,C 14,H 15) 121.36 -0.000500 0.26 121.62 48. A(H 17,C 16,C 18) 119.14 0.000978 -0.33 118.81 49. A(C 14,C 16,C 18) 121.30 -0.001045 0.34 121.65 50. A(C 14,C 16,H 17) 119.55 0.000064 -0.01 119.54 51. A(C 9,C 18,C 16) 123.42 0.000746 0.05 123.47 52. A(C 16,C 18,H 19) 118.14 0.000310 -0.22 117.92 53. A(C 9,C 18,H 19) 118.41 -0.001055 0.17 118.58 54. D(H 4,C 1,C 0,C 9) 175.51 0.003364 -1.63 173.87 55. D(H 4,C 1,C 0,C 5) -56.51 -0.004897 2.11 -54.40 56. D(H 2,C 1,C 0,C 9) 55.83 0.003716 -1.81 54.02 57. D(H 2,C 1,C 0,C 5) -176.18 -0.004545 1.93 -174.25 58. D(H 3,C 1,C 0,C 5) 62.87 -0.004422 1.89 64.76 59. D(H 3,C 1,C 0,C 9) -65.12 0.003840 -1.85 -66.97 60. D(H 6,C 5,C 0,C 1) 57.34 0.001976 -1.39 55.95 61. D(H 8,C 5,C 0,C 1) 178.05 0.002232 -1.31 176.74 62. D(H 8,C 5,C 0,C 9) -52.87 -0.001992 1.62 -51.24 63. D(H 7,C 5,C 0,C 1) -61.16 0.002111 -1.08 -62.24 64. D(H 7,C 5,C 0,C 9) 67.92 -0.002113 1.85 69.77 65. D(H 6,C 5,C 0,C 9) -173.58 -0.002248 1.54 -172.04 66. D(C 18,C 9,C 0,C 1) 166.63 -0.001199 -6.14 160.49 67. D(C 10,C 9,C 0,C 5) -140.20 0.004637 -9.10 -149.30 68. D(C 10,C 9,C 0,C 1) -14.87 -0.001244 -6.21 -21.08 69. D(C 18,C 9,C 0,C 5) 41.30 0.004682 -9.03 32.27 70. D(C 12,C 10,C 9,C 18) 1.29 -0.000285 0.82 2.10 71. D(C 12,C 10,C 9,C 0) -177.34 -0.000240 0.82 -176.52 72. D(H 11,C 10,C 9,C 18) -179.29 -0.000225 0.64 -178.65 73. D(H 11,C 10,C 9,C 0) 2.09 -0.000181 0.64 2.73 74. D(C 14,C 12,C 10,H 11) 179.42 -0.000020 -0.03 179.39 75. D(C 14,C 12,C 10,C 9) -1.15 0.000036 -0.20 -1.35 76. D(H 13,C 12,C 10,H 11) 0.33 -0.000025 0.08 0.41 77. D(H 13,C 12,C 10,C 9) 179.76 0.000031 -0.10 179.66 78. D(C 16,C 14,C 12,H 13) 179.35 0.000123 -0.34 179.02 79. D(C 16,C 14,C 12,C 10) 0.26 0.000111 -0.23 0.04 80. D(H 15,C 14,C 12,H 13) -0.74 -0.000027 -0.00 -0.74 81. D(H 15,C 14,C 12,C 10) -179.83 -0.000039 0.10 -179.72 82. D(C 18,C 16,C 14,C 12) 0.35 0.000010 -0.01 0.34 83. D(H 17,C 16,C 14,H 15) -0.32 -0.000086 0.19 -0.13 84. D(H 17,C 16,C 14,C 12) 179.59 -0.000237 0.52 180.11 85. D(C 18,C 16,C 14,H 15) -179.56 0.000161 -0.35 -179.90 86. D(H 19,C 18,C 16,H 17) -1.23 -0.000011 -0.09 -1.31 87. D(C 9,C 18,C 16,H 17) -179.36 -0.000046 0.15 -179.21 88. D(C 9,C 18,C 16,C 14) -0.12 -0.000299 0.69 0.57 89. D(H 19,C 18,C 9,C 10) -178.80 0.000352 -0.82 -179.62 90. D(H 19,C 18,C 9,C 0) -0.15 0.000308 -0.84 -0.99 91. D(H 19,C 18,C 16,C 14) 178.01 -0.000264 0.45 178.46 92. D(C 16,C 18,C 9,C 10) -0.67 0.000411 -1.06 -1.73 93. D(C 16,C 18,C 9,C 0) 177.98 0.000367 -1.08 176.90 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.269795 0.361670 -0.559417 C 1.061737 1.024744 -0.198131 H 1.101821 1.393039 0.831853 H 1.307425 1.890833 -0.841374 H 1.890603 0.317741 -0.308889 C -0.149492 -0.226766 -1.948619 H 0.690451 -0.926272 -2.031382 H 0.041490 0.555807 -2.708696 H -1.030422 -0.776598 -2.287121 C -1.432257 1.136119 -0.326567 C -1.484983 2.244992 0.580198 H -0.579673 2.547700 1.093780 C -2.642663 2.948290 0.850390 H -2.597638 3.773914 1.555977 C -3.850960 2.641698 0.230764 H -4.755824 3.199470 0.442801 C -3.842981 1.582021 -0.684103 H -4.763354 1.307256 -1.194572 C -2.696568 0.870128 -0.954597 H -2.764588 0.044155 -1.655516 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.509838 0.683457 -1.057144 1 C 6.0000 0 12.011 2.006392 1.936485 -0.374414 2 H 1.0000 0 1.008 2.082139 2.632463 1.571975 3 H 1.0000 0 1.008 2.470675 3.573156 -1.589967 4 H 1.0000 0 1.008 3.572722 0.600444 -0.583716 5 C 6.0000 0 12.011 -0.282499 -0.428526 -3.682356 6 H 1.0000 0 1.008 1.304763 -1.750401 -3.838755 7 H 1.0000 0 1.008 0.078404 1.050324 -5.118693 8 H 1.0000 0 1.008 -1.947215 -1.467558 -4.322032 9 C 6.0000 0 12.011 -2.706573 2.146953 -0.617123 10 C 6.0000 0 12.011 -2.806211 4.242421 1.096416 11 H 1.0000 0 1.008 -1.095424 4.814456 2.066944 12 C 6.0000 0 12.011 -4.993909 5.571461 1.607005 13 H 1.0000 0 1.008 -4.908824 7.131663 2.940371 14 C 6.0000 0 12.011 -7.277261 4.992086 0.436081 15 H 1.0000 0 1.008 -8.987204 6.046121 0.836772 16 C 6.0000 0 12.011 -7.262181 2.989586 -1.292768 17 H 1.0000 0 1.008 -9.001434 2.470357 -2.257414 18 C 6.0000 0 12.011 -5.095775 1.644304 -1.803928 19 H 1.0000 0 1.008 -5.224315 0.083440 -3.128472 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.530741839961 0.00000000 0.00000000 H 2 1 0 1.094585083047 113.55903475 0.00000000 H 2 1 3 1.106451352223 113.26670523 239.02329073 H 2 1 3 1.095051903845 110.78558655 119.84873515 C 1 2 3 1.513477196121 108.41592565 185.73298141 H 6 1 2 1.096203782327 112.22866571 55.94770447 H 6 1 2 1.107525602611 111.64874210 297.75265883 H 6 1 2 1.092215997004 114.58780450 176.72940539 C 1 2 3 1.416088861854 115.99914590 54.03258460 C 10 1 2 1.433389236366 123.86881778 338.99699908 H 11 10 1 1.083966164177 119.01511542 2.73782159 C 11 10 1 1.381250970053 123.26244417 183.49350595 H 13 11 10 1.086984189534 118.62049992 179.65699065 C 13 11 10 1.392091464066 121.88887546 358.64039843 H 15 13 11 1.083903038248 121.61401923 180.28101743 C 15 13 11 1.399986562591 116.91213925 0.03120277 H 17 15 13 1.087731471104 119.54156486 180.12539168 C 17 15 13 1.376307066757 121.64780861 0.34569061 H 19 17 15 1.085424013657 117.92560295 178.47730871 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.892682859262 0.00000000 0.00000000 H 2 1 0 2.068466037234 113.55903475 0.00000000 H 2 1 3 2.090890036208 113.26670523 239.02329073 H 2 1 3 2.069348200696 110.78558655 119.84873515 C 1 2 3 2.860057410604 108.41592565 185.73298141 H 6 1 2 2.071524935567 112.22866571 55.94770447 H 6 1 2 2.092920075240 111.64874210 297.75265883 H 6 1 2 2.063989113425 114.58780450 176.72940539 C 1 2 3 2.676020130201 115.99914590 54.03258460 C 10 1 2 2.708713100043 123.86881778 338.99699908 H 11 10 1 2.048399188732 119.01511542 2.73782159 C 11 10 1 2.610186055614 123.26244417 183.49350595 H 13 11 10 2.054102430122 118.62049992 179.65699065 C 13 11 10 2.630671620455 121.88887546 358.64039843 H 15 13 11 2.048279898015 121.61401923 180.28101743 C 15 13 11 2.645591194467 116.91213925 0.03120277 H 17 15 13 2.055514587634 119.54156486 180.12539168 C 17 15 13 2.600843432350 121.64780861 0.34569061 H 19 17 15 2.051154124994 117.92560295 178.47730871 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.794e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21652 ( 0.0 sec) 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 ... 21652 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.62 (69.67%) Average number of basis functions per batch ... 245.76 (71.23%) Average number of large shells per batch ... 78.51 (78.81%) Average number of large basis fcns per batch ... 191.18 (77.79%) Maximum spatial batch extension ... 15.68, 15.17, 17.08 au Average spatial batch extension ... 0.35, 0.35, 0.37 au Time for grid setup = 0.087 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8029 ( 0.0 sec) 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 ... 8029 Total number of batches ... 133 Average number of points per batch ... 60 Average number of grid points per atom ... 401 Average number of shells per batch ... 100.39 (70.20%) Average number of basis functions per batch ... 246.83 (71.55%) Average number of large shells per batch ... 80.22 (79.91%) Average number of large basis fcns per batch ... 196.89 (79.77%) Maximum spatial batch extension ... 12.96, 18.37, 15.46 au Average spatial batch extension ... 0.48, 0.61, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10221 ( 0.0 sec) 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 ... 10221 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 100.50 (70.28%) Average number of basis functions per batch ... 247.50 (71.74%) Average number of large shells per batch ... 79.27 (78.88%) Average number of large basis fcns per batch ... 193.09 (78.02%) Maximum spatial batch extension ... 13.86, 15.80, 17.15 au Average spatial batch extension ... 0.41, 0.48, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18899 ( 0.0 sec) 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 ... 18899 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 99.55 (69.62%) Average number of basis functions per batch ... 245.80 (71.25%) Average number of large shells per batch ... 78.88 (79.23%) Average number of large basis fcns per batch ... 191.93 (78.08%) Maximum spatial batch extension ... 14.84, 14.76, 16.36 au Average spatial batch extension ... 0.39, 0.41, 0.43 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.312 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 604 GEPOL Volume ... 1138.7000 GEPOL Surface-area ... 623.0443 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -348.9426842569 0.000000000000 0.00499152 0.00009417 0.0082657 0.015299115 1 -348.9448439726 -0.002159715659 0.00503708 0.00010975 0.0074464 0.013818005 2 -348.9483086271 -0.003464654522 0.01056160 0.00019342 0.0059569 0.011097936 3 -348.9523890653 -0.004080438225 0.01787288 0.00032604 0.0035706 0.006672896 *** 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 -348.95470929 -0.0023202228 0.000295 0.000295 0.000479 0.000010 *** Restarting incremental Fock matrix formation *** 5 -348.95471038 -0.0000010920 0.000076 0.000334 0.001091 0.000018 6 -348.95471013 0.0000002460 0.000152 0.000229 0.000157 0.000003 7 -348.95471053 -0.0000003943 0.000006 0.000026 0.000115 0.000002 8 -348.95471053 -0.0000000048 0.000003 0.000007 0.000070 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84123 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84123 Total number of batches ... 1328 Average number of points per batch ... 63 Average number of grid points per atom ... 4206 Average number of shells per batch ... 93.44 (65.34%) Average number of basis functions per batch ... 228.82 (66.32%) Average number of large shells per batch ... 72.34 (77.41%) Average number of large basis fcns per batch ... 174.71 (76.35%) Maximum spatial batch extension ... 15.03, 15.20, 14.15 au Average spatial batch extension ... 0.25, 0.25, 0.24 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000071754 Integrated number of electrons ... 66.000181088 Previous integrated no of electrons ... 66.002019803 Old exchange energy = -5.893392060 Eh New exchange energy = -5.893390845 Eh Exchange energy change after final integration = 0.000001215 Eh Total energy after final integration = -348.954781076 Eh Final COS-X integration done in = 4.257 sec Total Energy : -348.95478108 Eh -9495.54234 eV Last Energy change ... -3.6474e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 33 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.954781076171 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.011277147 -0.020356413 0.014295101 2 C : 0.009270085 0.008783016 -0.004435810 3 H : -0.000253514 0.000885184 0.000607314 4 H : 0.001102483 -0.000497895 0.001196695 5 H : -0.000007306 0.000106082 0.000595460 6 C : -0.000075640 0.006153132 -0.004597792 7 H : -0.000362329 0.000141663 -0.001018937 8 H : 0.000289102 -0.000359880 0.000877960 9 H : 0.000159347 -0.000071683 -0.000561540 10 C : 0.004146866 0.003767588 -0.006126530 11 C : -0.001101983 0.000028465 -0.000659528 12 H : 0.000150393 -0.000067419 0.000165379 13 C : -0.000717119 0.000483332 0.000845174 14 H : -0.000141538 -0.000220870 -0.000201390 15 C : 0.000822608 0.002219722 0.001820745 16 H : -0.000394593 0.000100279 0.000005168 17 C : -0.000004204 -0.002303140 -0.002773304 18 H : -0.000541782 0.000074957 0.000021483 19 C : -0.002965540 0.001816749 0.001157882 20 H : 0.000224999 -0.000924964 0.000183774 Difference to translation invariance: : -0.0016768118 -0.0002420938 0.0013973046 Norm of the cartesian gradient ... 0.0332207925 RMS gradient ... 0.0042887859 MAX gradient ... 0.0203564132 ------- TIMINGS ------- Total SCF gradient time ... 8.529 sec One electron gradient .... 0.086 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.791 sec ( 9.3%) COSX gradient .... 4.302 sec ( 50.4%) XC gradient .... 2.396 sec ( 28.1%) CPCM gradient .... 0.449 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.437 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.954781076 Eh Current gradient norm .... 0.033220792 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 .... 0.928798529 Lowest eigenvalues of augmented Hessian: -0.003799688 0.004414704 0.009126707 0.017351394 0.020554792 Length of the computed step .... 0.398994028 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003800 iter: 1 x= -0.007002 g= 21.605882 f(x)= 0.069196 iter: 2 x= -0.009004 g= 10.541305 f(x)= 0.021105 iter: 3 x= -0.009427 g= 7.594633 f(x)= 0.003207 iter: 4 x= -0.009440 g= 7.140109 f(x)= 0.000098 iter: 5 x= -0.009440 g= 7.126129 f(x)= 0.000000 iter: 6 x= -0.009440 g= 7.126115 f(x)= 0.000000 iter: 7 x= -0.009440 g= 7.126115 f(x)= -0.000000 The output lambda is .... -0.009440 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0907672219 RMS(Int)= 0.9195754928 Iter 1: RMS(Cart)= 0.0047761630 RMS(Int)= 0.0023004295 Iter 2: RMS(Cart)= 0.0003521640 RMS(Int)= 0.0001247283 Iter 3: RMS(Cart)= 0.0000360745 RMS(Int)= 0.0000181557 Iter 4: RMS(Cart)= 0.0000028573 RMS(Int)= 0.0000010383 Iter 5: RMS(Cart)= 0.0000002677 RMS(Int)= 0.0000001454 Iter 6: RMS(Cart)= 0.0000000237 RMS(Int)= 0.0000000090 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0021678101 0.0000050000 NO RMS gradient 0.0019216519 0.0001000000 NO MAX gradient 0.0126880985 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1322483175 0.0040000000 NO ........................................................ Max(Bonds) 0.0141 Max(Angles) 3.41 Max(Dihed) 7.58 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5307 0.012688 0.0015 1.5323 2. B(H 2,C 1) 1.0946 0.000757 -0.0020 1.0926 3. B(H 3,C 1) 1.1065 -0.000674 -0.0037 1.1027 4. B(H 4,C 1) 1.0951 -0.000095 0.0001 1.0952 5. B(C 5,C 0) 1.5135 0.002883 -0.0078 1.5057 6. B(H 6,C 5) 1.0962 -0.000237 -0.0004 1.0958 7. B(H 7,C 5) 1.1075 -0.000725 -0.0012 1.1063 8. B(H 8,C 5) 1.0922 0.000035 0.0015 1.0937 9. B(C 9,C 0) 1.4161 0.001331 -0.0141 1.4020 10. B(C 10,C 9) 1.4334 0.000449 0.0084 1.4418 11. B(H 11,C 10) 1.0840 0.000232 0.0005 1.0845 12. B(C 12,C 10) 1.3813 0.000763 -0.0076 1.3737 13. B(H 13,C 12) 1.0870 -0.000337 0.0005 1.0875 14. B(C 14,C 12) 1.3921 -0.000315 0.0080 1.4001 15. B(H 15,C 14) 1.0839 0.000298 -0.0009 1.0830 16. B(C 16,C 14) 1.4000 0.002608 -0.0009 1.3991 17. B(H 17,C 16) 1.0877 0.000381 0.0003 1.0880 18. B(C 18,C 16) 1.3763 -0.000327 0.0031 1.3794 19. B(C 18,C 9) 1.4365 0.002133 0.0065 1.4431 20. B(H 19,C 18) 1.0854 0.000602 -0.0008 1.0847 21. A(C 5,C 0,C 9) 115.39 -0.003389 3.41 118.81 22. A(C 1,C 0,C 9) 116.00 0.000683 1.72 117.72 23. A(C 1,C 0,C 5) 108.42 -0.002151 1.25 109.66 24. A(H 3,C 1,H 4) 106.17 -0.000837 1.25 107.43 25. A(H 2,C 1,H 3) 105.99 -0.001051 1.18 107.18 26. A(H 2,C 1,H 4) 106.54 -0.000095 0.81 107.35 27. A(C 0,C 1,H 4) 110.79 0.000196 -0.97 109.82 28. A(C 0,C 1,H 3) 113.27 0.001994 -1.87 111.40 29. A(C 0,C 1,H 2) 113.56 -0.000386 -0.08 113.48 30. A(H 7,C 5,H 8) 106.39 -0.000027 0.10 106.48 31. A(H 6,C 5,H 8) 105.86 -0.000825 -0.06 105.81 32. A(C 0,C 5,H 8) 114.59 0.000865 0.36 114.95 33. A(H 6,C 5,H 7) 105.48 -0.000647 0.10 105.58 34. A(C 0,C 5,H 7) 111.65 -0.000999 -0.01 111.64 35. A(C 0,C 5,H 6) 112.23 0.001464 -0.50 111.73 36. A(C 10,C 9,C 18) 112.79 -0.001336 -0.58 112.21 37. A(C 0,C 9,C 18) 123.32 0.000742 0.91 124.23 38. A(C 0,C 9,C 10) 123.87 0.000592 -0.33 123.54 39. A(H 11,C 10,C 12) 117.72 -0.000354 -0.21 117.51 40. A(C 9,C 10,C 12) 123.26 0.000938 0.34 123.60 41. A(C 9,C 10,H 11) 119.02 -0.000583 -0.13 118.88 42. A(H 13,C 12,C 14) 119.48 -0.000088 0.04 119.53 43. A(C 10,C 12,C 14) 121.89 0.000056 0.41 122.30 44. A(C 10,C 12,H 13) 118.62 0.000031 -0.46 118.16 45. A(H 15,C 14,C 16) 121.47 -0.000122 0.38 121.85 46. A(C 12,C 14,C 16) 116.91 -0.000036 -0.70 116.21 47. A(C 12,C 14,H 15) 121.61 0.000158 0.32 121.94 48. A(H 17,C 16,C 18) 118.81 0.000608 -0.56 118.25 49. A(C 14,C 16,C 18) 121.65 -0.000698 0.59 122.24 50. A(C 14,C 16,H 17) 119.54 0.000089 -0.02 119.52 51. A(C 9,C 18,C 16) 123.46 0.001082 -0.09 123.38 52. A(C 16,C 18,H 19) 117.93 -0.000020 -0.33 117.59 53. A(C 9,C 18,H 19) 118.58 -0.001067 0.41 118.99 54. D(H 4,C 1,C 0,C 9) 173.88 0.002500 -3.13 170.75 55. D(H 4,C 1,C 0,C 5) -54.42 -0.003751 4.00 -50.42 56. D(H 2,C 1,C 0,C 9) 54.03 0.002746 -3.42 50.61 57. D(H 2,C 1,C 0,C 5) -174.27 -0.003504 3.71 -170.56 58. D(H 3,C 1,C 0,C 5) 64.76 -0.003339 3.64 68.39 59. D(H 3,C 1,C 0,C 9) -66.94 0.002912 -3.49 -70.44 60. D(H 6,C 5,C 0,C 1) 55.95 0.001697 -3.22 52.73 61. D(H 8,C 5,C 0,C 1) 176.73 0.002383 -3.36 173.37 62. D(H 8,C 5,C 0,C 9) -51.24 -0.001641 2.75 -48.49 63. D(H 7,C 5,C 0,C 1) -62.25 0.002215 -3.00 -65.24 64. D(H 7,C 5,C 0,C 9) 69.78 -0.001810 3.11 72.89 65. D(H 6,C 5,C 0,C 9) -172.03 -0.002328 2.89 -169.13 66. D(C 18,C 9,C 0,C 1) 160.54 -0.002096 -1.23 159.31 67. D(C 10,C 9,C 0,C 5) -149.36 0.003693 -7.38 -156.74 68. D(C 10,C 9,C 0,C 1) -21.00 -0.002217 -1.04 -22.04 69. D(C 18,C 9,C 0,C 5) 32.19 0.003814 -7.58 24.61 70. D(C 12,C 10,C 9,C 18) 2.09 -0.000152 1.09 3.18 71. D(C 12,C 10,C 9,C 0) -176.51 -0.000068 0.87 -175.64 72. D(H 11,C 10,C 9,C 18) -178.66 -0.000096 0.71 -177.95 73. D(H 11,C 10,C 9,C 0) 2.74 -0.000012 0.49 3.23 74. D(C 14,C 12,C 10,H 11) 179.39 -0.000129 0.20 179.59 75. D(C 14,C 12,C 10,C 9) -1.36 -0.000075 -0.17 -1.53 76. D(H 13,C 12,C 10,H 11) 0.40 -0.000007 0.07 0.47 77. D(H 13,C 12,C 10,C 9) 179.66 0.000046 -0.30 179.36 78. D(C 16,C 14,C 12,H 13) 179.01 0.000039 -0.47 178.54 79. D(C 16,C 14,C 12,C 10) 0.03 0.000160 -0.59 -0.56 80. D(H 15,C 14,C 12,H 13) -0.74 -0.000115 0.20 -0.55 81. D(H 15,C 14,C 12,C 10) -179.72 0.000006 0.07 -179.65 82. D(C 18,C 16,C 14,C 12) 0.35 -0.000063 0.29 0.63 83. D(H 17,C 16,C 14,H 15) -0.12 -0.000104 0.35 0.23 84. D(H 17,C 16,C 14,C 12) -179.87 -0.000258 1.01 -178.86 85. D(C 18,C 16,C 14,H 15) -179.90 0.000092 -0.38 -180.28 86. D(H 19,C 18,C 16,H 17) -1.30 -0.000127 0.17 -1.13 87. D(C 9,C 18,C 16,H 17) -179.20 0.000049 0.08 -179.12 88. D(C 9,C 18,C 16,C 14) 0.58 -0.000146 0.81 1.39 89. D(H 19,C 18,C 9,C 10) -179.60 0.000413 -1.48 -181.08 90. D(H 19,C 18,C 9,C 0) -0.99 0.000327 -1.29 -2.28 91. D(H 19,C 18,C 16,C 14) 178.48 -0.000322 0.90 179.38 92. D(C 16,C 18,C 9,C 10) -1.71 0.000257 -1.40 -3.12 93. D(C 16,C 18,C 9,C 0) 176.89 0.000171 -1.20 175.69 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.267235 0.422490 -0.603105 C 1.073165 1.064568 -0.230411 H 1.099260 1.457206 0.788876 H 1.321124 1.899135 -0.907204 H 1.875657 0.324239 -0.315764 C -0.129254 -0.285595 -1.924739 H 0.716877 -0.981901 -1.925692 H 0.069619 0.424783 -2.749206 H -1.000357 -0.874326 -2.225950 C -1.429360 1.168071 -0.359743 C -1.498894 2.246379 0.594760 H -0.597281 2.538239 1.122032 C -2.657056 2.920430 0.896920 H -2.610541 3.713597 1.639429 C -3.875807 2.631484 0.271235 H -4.784266 3.170428 0.510067 C -3.849889 1.619728 -0.694784 H -4.763229 1.363948 -1.227887 C -2.696199 0.932135 -1.009269 H -2.764006 0.154903 -1.762786 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.505001 0.798391 -1.139704 1 C 6.0000 0 12.011 2.027988 2.011743 -0.435413 2 H 1.0000 0 1.008 2.077300 2.753720 1.490759 3 H 1.0000 0 1.008 2.496563 3.588846 -1.714367 4 H 1.0000 0 1.008 3.544478 0.612722 -0.596708 5 C 6.0000 0 12.011 -0.244255 -0.539697 -3.637229 6 H 1.0000 0 1.008 1.354702 -1.855523 -3.639030 7 H 1.0000 0 1.008 0.131561 0.802724 -5.195246 8 H 1.0000 0 1.008 -1.890400 -1.652236 -4.206435 9 C 6.0000 0 12.011 -2.701098 2.207334 -0.679815 10 C 6.0000 0 12.011 -2.832500 4.245040 1.123934 11 H 1.0000 0 1.008 -1.128698 4.796576 2.120334 12 C 6.0000 0 12.011 -5.021109 5.518812 1.694934 13 H 1.0000 0 1.008 -4.933207 7.017681 3.098071 14 C 6.0000 0 12.011 -7.324213 4.972784 0.512559 15 H 1.0000 0 1.008 -9.040952 5.991240 0.963886 16 C 6.0000 0 12.011 -7.275235 3.060842 -1.312951 17 H 1.0000 0 1.008 -9.001198 2.577488 -2.320371 18 C 6.0000 0 12.011 -5.095077 1.761480 -1.907241 19 H 1.0000 0 1.008 -5.223214 0.292724 -3.331183 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.532265578829 0.00000000 0.00000000 H 2 1 0 1.092606915135 113.47729775 0.00000000 H 2 1 3 1.102739524963 111.38018472 238.95645580 H 2 1 3 1.095155752989 109.80268248 120.12358992 C 1 2 3 1.505702208102 109.29264703 189.42143790 H 6 1 2 1.095801100935 111.73698272 52.69500300 H 6 1 2 1.106315225457 111.63182717 294.71652191 H 6 1 2 1.093687080592 114.95442199 173.31595357 C 1 2 3 1.402016370390 117.38983796 50.63709434 C 10 1 2 1.441755416839 123.54752653 338.07486934 H 11 10 1 1.084483559896 118.88591517 3.24119496 C 11 10 1 1.373675519893 123.59254792 184.37304082 H 13 11 10 1.087472480428 118.16548334 179.36402304 C 13 11 10 1.400116143817 122.29881488 358.48305928 H 15 13 11 1.082958448988 121.93435936 180.34770578 C 15 13 11 1.399111613395 116.20992779 359.44479452 H 17 15 13 1.088031827676 119.52150950 181.13017535 C 17 15 13 1.379378600387 122.23424097 0.62113141 H 19 17 15 1.084654802614 117.60002757 179.37099865 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.895562308422 0.00000000 0.00000000 H 2 1 0 2.064727841633 113.47729775 0.00000000 H 2 1 3 2.083875699231 111.38018472 238.95645580 H 2 1 3 2.069544447137 109.80268248 120.12358992 C 1 2 3 2.845364812554 109.29264703 189.42143790 H 6 1 2 2.070763978016 111.73698272 52.69500300 H 6 1 2 2.090632793902 111.63182717 294.71652191 H 6 1 2 2.066769058527 114.95442199 173.31595357 C 1 2 3 2.649426975312 117.38983796 50.63709434 C 10 1 2 2.724522889923 123.54752653 338.07486934 H 11 10 1 2.049376924944 118.88591517 3.24119496 C 11 10 1 2.595870529469 123.59254792 184.37304082 H 13 11 10 2.055025166186 118.16548334 179.36402304 C 13 11 10 2.645836067497 122.29881488 358.48305928 H 15 13 11 2.046494883003 121.93435936 180.34770578 C 15 13 11 2.643937780106 116.20992779 359.44479452 H 17 15 13 2.056082179297 119.52150950 181.13017535 C 17 15 13 2.606647789723 122.23424097 0.62113141 H 19 17 15 2.049700526783 117.60002757 179.37099865 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.204e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.032 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21650 ( 0.0 sec) 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 ... 21650 Total number of batches ... 350 Average number of points per batch ... 61 Average number of grid points per atom ... 1082 Average number of shells per batch ... 99.51 (69.59%) Average number of basis functions per batch ... 245.07 (71.03%) Average number of large shells per batch ... 78.78 (79.16%) Average number of large basis fcns per batch ... 191.71 (78.23%) Maximum spatial batch extension ... 14.16, 18.93, 18.38 au Average spatial batch extension ... 0.34, 0.39, 0.38 au Time for grid setup = 0.092 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8025 ( 0.0 sec) 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 ... 8025 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 100.94 (70.59%) Average number of basis functions per batch ... 248.94 (72.16%) Average number of large shells per batch ... 80.33 (79.58%) Average number of large basis fcns per batch ... 196.78 (79.04%) Maximum spatial batch extension ... 13.00, 17.70, 12.42 au Average spatial batch extension ... 0.41, 0.46, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10214 ( 0.0 sec) 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 ... 10214 Total number of batches ... 166 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 100.18 (70.06%) Average number of basis functions per batch ... 246.91 (71.57%) Average number of large shells per batch ... 79.59 (79.45%) Average number of large basis fcns per batch ... 194.50 (78.77%) Maximum spatial batch extension ... 13.86, 19.12, 13.50 au Average spatial batch extension ... 0.37, 0.49, 0.44 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18894 ( 0.0 sec) 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 ... 18894 Total number of batches ... 306 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.40 (70.21%) Average number of basis functions per batch ... 248.65 (72.07%) Average number of large shells per batch ... 79.48 (79.16%) Average number of large basis fcns per batch ... 194.38 (78.17%) Maximum spatial batch extension ... 13.65, 17.85, 18.23 au Average spatial batch extension ... 0.36, 0.40, 0.42 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 = 0.316 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 610 GEPOL Volume ... 1140.1138 GEPOL Surface-area ... 624.2502 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 -348.9484368202 0.000000000000 0.00316889 0.00006932 0.0064050 0.012979097 1 -348.9499864372 -0.001549617085 0.00340297 0.00007684 0.0057343 0.011723537 2 -348.9524260668 -0.002439629519 0.00535641 0.00013468 0.0045954 0.009403763 3 -348.9553289242 -0.002902857467 0.00776251 0.00020043 0.0027798 0.005655468 *** 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 -348.95698424 -0.0016553199 0.000229 0.000229 0.000572 0.000012 *** Restarting incremental Fock matrix formation *** 5 -348.95698521 -0.0000009646 0.000094 0.000415 0.001293 0.000019 6 -348.95698464 0.0000005659 0.000185 0.000270 0.000150 0.000004 7 -348.95698546 -0.0000008171 0.000013 0.000086 0.000062 0.000001 8 -348.95698546 -0.0000000032 0.000013 0.000042 0.000041 0.000001 9 -348.95698547 -0.0000000109 0.000006 0.000014 0.000069 0.000001 10 -348.95698548 -0.0000000098 0.000004 0.000006 0.000021 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84159 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84159 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4208 Average number of shells per batch ... 93.94 (65.69%) Average number of basis functions per batch ... 230.23 (66.73%) Average number of large shells per batch ... 72.74 (77.43%) Average number of large basis fcns per batch ... 175.44 (76.20%) Maximum spatial batch extension ... 14.96, 15.17, 17.32 au Average spatial batch extension ... 0.24, 0.25, 0.25 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... 0.000034871 Integrated number of electrons ... 66.000178555 Previous integrated no of electrons ... 66.003168657 Old exchange energy = -5.893569514 Eh New exchange energy = -5.893566323 Eh Exchange energy change after final integration = 0.000003191 Eh Total energy after final integration = -348.956947412 Eh Final COS-X integration done in = 4.270 sec Total Energy : -348.95694741 Eh -9495.60129 eV Last Energy change ... 1.0375e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.956947411866 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.013865517 -0.015635819 0.009393672 2 C : 0.014137662 0.011270605 -0.001697243 3 H : -0.001035870 0.000079416 0.000484540 4 H : -0.001962677 -0.001512490 0.000421573 5 H : -0.001014284 -0.001762793 0.000361691 6 C : 0.001705906 0.004171794 -0.003631775 7 H : -0.000429076 0.000005567 -0.000621259 8 H : 0.000187289 -0.000234487 0.001862114 9 H : 0.000450804 -0.000937101 -0.000929238 10 C : 0.007885232 0.000779140 -0.005623041 11 C : -0.004824674 0.002860722 0.001373632 12 H : 0.000241357 0.000119831 0.000360997 13 C : 0.005438092 -0.001532179 0.000802412 14 H : 0.000431057 -0.000259388 -0.000124264 15 C : -0.004281081 0.002620000 0.000831992 16 H : -0.000175353 -0.000083950 -0.000155131 17 C : -0.000584742 -0.001188755 -0.001159104 18 H : -0.000236671 0.000020968 -0.000170758 19 C : -0.003168480 0.000794345 -0.000766369 20 H : -0.000545651 0.000013864 0.000526617 Difference to translation invariance: : -0.0016466767 -0.0004107101 0.0015410584 Norm of the cartesian gradient ... 0.0332862958 RMS gradient ... 0.0042972423 MAX gradient ... 0.0156358191 ------- TIMINGS ------- Total SCF gradient time ... 8.573 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.790 sec ( 9.2%) COSX gradient .... 4.342 sec ( 50.7%) XC gradient .... 2.343 sec ( 27.3%) CPCM gradient .... 0.458 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.446 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.956947412 Eh Current gradient norm .... 0.033286296 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 .... 0.916409454 Lowest eigenvalues of augmented Hessian: -0.003285603 0.004545136 0.009132541 0.017258086 0.020177279 Length of the computed step .... 0.436750259 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003286 iter: 1 x= -0.005631 g= 42.957816 f(x)= 0.100751 iter: 2 x= -0.007299 g= 19.516215 f(x)= 0.032553 iter: 3 x= -0.007798 g= 12.650537 f(x)= 0.006318 iter: 4 x= -0.007830 g= 11.274011 f(x)= 0.000353 iter: 5 x= -0.007830 g= 11.194982 f(x)= 0.000001 iter: 6 x= -0.007830 g= 11.194704 f(x)= 0.000000 iter: 7 x= -0.007830 g= 11.194704 f(x)= -0.000000 The output lambda is .... -0.007830 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0945911628 RMS(Int)= 0.6509846057 Iter 1: RMS(Cart)= 0.0044502915 RMS(Int)= 0.0020996470 Iter 2: RMS(Cart)= 0.0003777249 RMS(Int)= 0.0001225434 Iter 3: RMS(Cart)= 0.0000347007 RMS(Int)= 0.0000174011 Iter 4: RMS(Cart)= 0.0000029647 RMS(Int)= 0.0000009409 Iter 5: RMS(Cart)= 0.0000002687 RMS(Int)= 0.0000001425 Iter 6: RMS(Cart)= 0.0000000232 RMS(Int)= 0.0000000076 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0021663357 0.0000050000 NO RMS gradient 0.0020219701 0.0001000000 NO MAX gradient 0.0125123248 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1668791815 0.0040000000 NO ........................................................ Max(Bonds) 0.0230 Max(Angles) 2.38 Max(Dihed) 9.56 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5323 0.012512 -0.0230 1.5093 2. B(H 2,C 1) 1.0926 0.000350 -0.0008 1.0918 3. B(H 3,C 1) 1.1027 -0.001645 0.0041 1.1068 4. B(H 4,C 1) 1.0952 0.000433 0.0003 1.0955 5. B(C 5,C 0) 1.5057 0.001974 -0.0086 1.4971 6. B(H 6,C 5) 1.0958 -0.000295 0.0005 1.0963 7. B(H 7,C 5) 1.1063 -0.001386 0.0022 1.1085 8. B(H 8,C 5) 1.0937 0.000334 0.0008 1.0945 9. B(C 9,C 0) 1.4020 0.000453 -0.0036 1.3985 10. B(C 10,C 9) 1.4418 0.002347 -0.0002 1.4416 11. B(H 11,C 10) 1.0845 0.000448 -0.0003 1.0841 12. B(C 12,C 10) 1.3737 -0.002896 -0.0012 1.3725 13. B(H 13,C 12) 1.0875 -0.000294 0.0006 1.0881 14. B(C 14,C 12) 1.4001 0.003139 0.0022 1.4023 15. B(H 15,C 14) 1.0830 -0.000012 -0.0006 1.0824 16. B(C 16,C 14) 1.3991 0.002341 -0.0035 1.3956 17. B(H 17,C 16) 1.0880 0.000237 -0.0003 1.0877 18. B(C 18,C 16) 1.3794 0.001696 0.0013 1.3807 19. B(C 18,C 9) 1.4431 0.004463 -0.0043 1.4388 20. B(H 19,C 18) 1.0847 -0.000305 0.0002 1.0848 21. A(C 5,C 0,C 9) 118.58 0.002067 0.75 119.33 22. A(C 1,C 0,C 9) 117.39 -0.001240 1.47 118.86 23. A(C 1,C 0,C 5) 109.29 -0.003811 2.38 111.67 24. A(H 3,C 1,H 4) 107.40 0.002005 0.25 107.65 25. A(H 2,C 1,H 3) 107.17 0.001206 0.39 107.56 26. A(H 2,C 1,H 4) 107.35 0.001192 0.08 107.43 27. A(C 0,C 1,H 4) 109.80 -0.001737 -0.15 109.66 28. A(C 0,C 1,H 3) 111.38 -0.001894 -0.73 110.65 29. A(C 0,C 1,H 2) 113.48 -0.000464 0.12 113.59 30. A(H 7,C 5,H 8) 106.47 0.000181 0.02 106.49 31. A(H 6,C 5,H 8) 105.83 -0.001221 0.31 106.14 32. A(C 0,C 5,H 8) 114.95 0.002192 -0.57 114.38 33. A(H 6,C 5,H 7) 105.58 -0.000092 0.43 106.01 34. A(C 0,C 5,H 7) 111.63 -0.001993 0.49 112.13 35. A(C 0,C 5,H 6) 111.74 0.000782 -0.61 111.13 36. A(C 10,C 9,C 18) 112.21 -0.002784 0.63 112.83 37. A(C 0,C 9,C 18) 124.24 0.004500 -0.63 123.61 38. A(C 0,C 9,C 10) 123.55 -0.001720 0.01 123.56 39. A(H 11,C 10,C 12) 117.51 -0.001229 0.18 117.70 40. A(C 9,C 10,C 12) 123.59 0.002299 -0.40 123.20 41. A(C 9,C 10,H 11) 118.89 -0.001071 0.21 119.09 42. A(H 13,C 12,C 14) 119.53 -0.000034 0.05 119.58 43. A(C 10,C 12,C 14) 122.30 0.001120 -0.02 122.28 44. A(C 10,C 12,H 13) 118.17 -0.001088 -0.02 118.15 45. A(H 15,C 14,C 16) 121.85 0.000588 0.06 121.91 46. A(C 12,C 14,C 16) 116.21 -0.001682 0.03 116.24 47. A(C 12,C 14,H 15) 121.93 0.001094 -0.10 121.83 48. A(H 17,C 16,C 18) 118.24 -0.000152 -0.26 117.99 49. A(C 14,C 16,C 18) 122.23 0.000225 0.20 122.44 50. A(C 14,C 16,H 17) 119.52 -0.000073 0.05 119.57 51. A(C 9,C 18,C 16) 123.38 0.000825 -0.49 122.88 52. A(C 16,C 18,H 19) 117.60 -0.000813 0.10 117.70 53. A(C 9,C 18,H 19) 118.99 -0.000019 0.41 119.41 54. D(H 4,C 1,C 0,C 9) 170.76 0.000943 -2.30 168.46 55. D(H 4,C 1,C 0,C 5) -50.45 -0.001682 2.81 -47.64 56. D(H 2,C 1,C 0,C 9) 50.64 0.000964 -2.38 48.26 57. D(H 2,C 1,C 0,C 5) -170.58 -0.001661 2.73 -167.85 58. D(H 3,C 1,C 0,C 5) 68.38 -0.001497 2.68 71.06 59. D(H 3,C 1,C 0,C 9) -70.41 0.001128 -2.43 -72.84 60. D(H 6,C 5,C 0,C 1) 52.70 0.001597 -2.06 50.63 61. D(H 8,C 5,C 0,C 1) 173.32 0.002203 -2.54 170.77 62. D(H 8,C 5,C 0,C 9) -48.46 -0.002054 3.13 -45.33 63. D(H 7,C 5,C 0,C 1) -65.28 0.002517 -2.56 -67.84 64. D(H 7,C 5,C 0,C 9) 72.94 -0.001740 3.11 76.05 65. D(H 6,C 5,C 0,C 9) -169.08 -0.002659 3.61 -165.48 66. D(C 18,C 9,C 0,C 1) 159.40 -0.002246 -2.97 156.43 67. D(C 10,C 9,C 0,C 5) -156.84 0.002889 -8.74 -165.58 68. D(C 10,C 9,C 0,C 1) -21.93 -0.002584 -2.15 -24.07 69. D(C 18,C 9,C 0,C 5) 24.49 0.003228 -9.56 14.93 70. D(C 12,C 10,C 9,C 18) 3.19 -0.000065 0.68 3.86 71. D(C 12,C 10,C 9,C 0) -175.63 0.000150 -0.08 -175.71 72. D(H 11,C 10,C 9,C 18) -177.94 -0.000097 0.55 -177.40 73. D(H 11,C 10,C 9,C 0) 3.24 0.000118 -0.21 3.03 74. D(C 14,C 12,C 10,H 11) 179.60 -0.000058 0.06 179.66 75. D(C 14,C 12,C 10,C 9) -1.52 -0.000088 -0.07 -1.59 76. D(H 13,C 12,C 10,H 11) 0.48 0.000029 -0.10 0.38 77. D(H 13,C 12,C 10,C 9) 179.36 -0.000002 -0.23 179.14 78. D(C 16,C 14,C 12,H 13) 178.55 0.000006 -0.35 178.21 79. D(C 16,C 14,C 12,C 10) -0.56 0.000103 -0.50 -1.06 80. D(H 15,C 14,C 12,H 13) -0.54 -0.000093 0.19 -0.36 81. D(H 15,C 14,C 12,C 10) -179.65 0.000003 0.03 -179.62 82. D(C 18,C 16,C 14,C 12) 0.62 -0.000107 0.42 1.04 83. D(H 17,C 16,C 14,H 15) 0.23 -0.000023 0.15 0.38 84. D(H 17,C 16,C 14,C 12) -178.87 -0.000127 0.69 -178.18 85. D(C 18,C 16,C 14,H 15) 179.72 -0.000003 -0.11 179.60 86. D(H 19,C 18,C 16,H 17) -1.13 -0.000192 0.49 -0.64 87. D(C 9,C 18,C 16,H 17) -179.13 0.000052 -0.00 -179.13 88. D(C 9,C 18,C 16,C 14) 1.37 0.000032 0.26 1.63 89. D(H 19,C 18,C 9,C 10) 178.92 0.000384 -1.24 177.68 90. D(H 19,C 18,C 9,C 0) -2.28 0.000079 -0.50 -2.77 91. D(H 19,C 18,C 16,C 14) 179.37 -0.000212 0.75 180.12 92. D(C 16,C 18,C 9,C 10) -3.11 0.000121 -0.75 -3.86 93. D(C 16,C 18,C 9,C 0) 175.69 -0.000184 -0.01 175.68 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.244753 0.481571 -0.627403 C 1.084516 1.103349 -0.274762 H 1.117992 1.520697 0.733532 H 1.334914 1.917433 -0.981587 H 1.874931 0.347989 -0.343656 C -0.156636 -0.327304 -1.884059 H 0.682544 -1.031473 -1.842802 H 0.018930 0.305889 -2.776844 H -1.046636 -0.927049 -2.098620 C -1.413361 1.203921 -0.366116 C -1.504038 2.238327 0.633805 H -0.614502 2.514852 1.188435 C -2.675197 2.883523 0.943460 H -2.652519 3.642531 1.722803 C -3.880382 2.606171 0.282349 H -4.798669 3.123656 0.528436 C -3.822318 1.648124 -0.730808 H -4.719512 1.412530 -1.298792 C -2.655393 0.987186 -1.059234 H -2.697580 0.258018 -1.861355 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.462516 0.910038 -1.185619 1 C 6.0000 0 12.011 2.049438 2.085027 -0.519226 2 H 1.0000 0 1.008 2.112699 2.873701 1.386175 3 H 1.0000 0 1.008 2.522621 3.623424 -1.854930 4 H 1.0000 0 1.008 3.543107 0.657604 -0.649416 5 C 6.0000 0 12.011 -0.296000 -0.618515 -3.560356 6 H 1.0000 0 1.008 1.289822 -1.949201 -3.482392 7 H 1.0000 0 1.008 0.035773 0.578046 -5.247475 8 H 1.0000 0 1.008 -1.977856 -1.751869 -3.965817 9 C 6.0000 0 12.011 -2.670866 2.275080 -0.691858 10 C 6.0000 0 12.011 -2.842220 4.229825 1.197717 11 H 1.0000 0 1.008 -1.161240 4.752381 2.245817 12 C 6.0000 0 12.011 -5.055389 5.449069 1.782880 13 H 1.0000 0 1.008 -5.012535 6.883387 3.255626 14 C 6.0000 0 12.011 -7.332859 4.924950 0.533562 15 H 1.0000 0 1.008 -9.068170 5.902854 0.998599 16 C 6.0000 0 12.011 -7.223135 3.114502 -1.381028 17 H 1.0000 0 1.008 -8.918586 2.669294 -2.454361 18 C 6.0000 0 12.011 -5.017966 1.865511 -2.001663 19 H 1.0000 0 1.008 -5.097687 0.487583 -3.517451 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.509276951512 0.00000000 0.00000000 H 2 1 0 1.091768402672 113.59524536 0.00000000 H 2 1 3 1.106812199017 110.67418327 238.88957007 H 2 1 3 1.095477815973 109.67673514 120.22065367 C 1 2 3 1.497073588768 111.52312522 192.24044094 H 6 1 2 1.096257213153 111.13241230 50.61090804 H 6 1 2 1.108522344936 112.13209714 292.14656174 H 6 1 2 1.094454646825 114.37934768 170.75945176 C 1 2 3 1.398465315450 118.65420368 48.16930428 C 10 1 2 1.441547520930 123.55983104 335.87221111 H 11 10 1 1.084138418939 119.09588934 3.04500832 C 11 10 1 1.372507080093 123.19479467 184.30334984 H 13 11 10 1.088110330629 118.14569263 179.14728142 C 13 11 10 1.402306486469 122.27694962 358.43146738 H 15 13 11 1.082404620087 121.82858771 180.37052015 C 15 13 11 1.395605356938 116.24868604 358.94877365 H 17 15 13 1.087688590584 119.56859696 181.79769181 C 17 15 13 1.380730439706 122.44222890 1.02844583 H 19 17 15 1.084833186309 117.69457464 180.10322926 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.852120098596 0.00000000 0.00000000 H 2 1 0 2.063143282719 113.59524536 0.00000000 H 2 1 3 2.091571937826 110.67418327 238.88957007 H 2 1 3 2.070153057976 109.67673514 120.22065367 C 1 2 3 2.829059085098 111.52312522 192.24044094 H 6 1 2 2.071625905196 111.13241230 50.61090804 H 6 1 2 2.094803645260 112.13209714 292.14656174 H 6 1 2 2.068219548497 114.37934768 170.75945176 C 1 2 3 2.642716453989 118.65420368 48.16930428 C 10 1 2 2.724130023591 123.55983104 335.87221111 H 11 10 1 2.048724703057 119.09588934 3.04500832 C 11 10 1 2.593662498244 123.19479467 184.30334984 H 13 11 10 2.056230528379 118.14569263 179.14728142 C 13 11 10 2.649975215248 122.27694962 358.43146738 H 15 13 11 2.045448298056 121.82858771 180.37052015 C 15 13 11 2.637311915646 116.24868604 358.94877365 H 17 15 13 2.055433555195 119.56859696 181.79769181 C 17 15 13 2.609202395813 122.44222890 1.02844583 H 19 17 15 2.050037623113 117.69457464 180.10322926 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.284e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21668 ( 0.0 sec) 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 ... 21668 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 100.18 (70.05%) Average number of basis functions per batch ... 247.51 (71.74%) Average number of large shells per batch ... 79.51 (79.37%) Average number of large basis fcns per batch ... 193.64 (78.24%) Maximum spatial batch extension ... 14.18, 19.49, 18.46 au Average spatial batch extension ... 0.32, 0.39, 0.38 au Time for grid setup = 0.092 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8026 ( 0.0 sec) 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 ... 8026 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 100.28 (70.12%) Average number of basis functions per batch ... 247.72 (71.80%) Average number of large shells per batch ... 79.89 (79.67%) Average number of large basis fcns per batch ... 195.56 (78.94%) Maximum spatial batch extension ... 13.42, 17.65, 12.91 au Average spatial batch extension ... 0.41, 0.51, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10200 ( 0.0 sec) 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 ... 10200 Total number of batches ... 166 Average number of points per batch ... 61 Average number of grid points per atom ... 510 Average number of shells per batch ... 100.82 (70.50%) Average number of basis functions per batch ... 249.36 (72.28%) Average number of large shells per batch ... 80.41 (79.76%) Average number of large basis fcns per batch ... 196.50 (78.80%) Maximum spatial batch extension ... 13.86, 19.26, 13.67 au Average spatial batch extension ... 0.38, 0.50, 0.43 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18885 ( 0.0 sec) 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 ... 18885 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.38 (70.19%) Average number of basis functions per batch ... 248.03 (71.89%) Average number of large shells per batch ... 79.80 (79.50%) Average number of large basis fcns per batch ... 194.70 (78.50%) Maximum spatial batch extension ... 13.67, 18.72, 17.91 au Average spatial batch extension ... 0.35, 0.41, 0.42 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 = 0.326 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 614 GEPOL Volume ... 1136.7402 GEPOL Surface-area ... 622.8483 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 -348.9505271839 0.000000000000 0.00358106 0.00007720 0.0064925 0.013144212 1 -348.9520566166 -0.001529432733 0.00278879 0.00008191 0.0058865 0.011870939 2 -348.9545193949 -0.002462778250 0.00563430 0.00014487 0.0047243 0.009510233 3 -348.9573782012 -0.002858806371 0.00927425 0.00022350 0.0028242 0.005718260 *** 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 -348.95900246 -0.0016242584 0.000145 0.000145 0.000290 0.000007 *** Restarting incremental Fock matrix formation *** 5 -348.95900290 -0.0000004374 0.000080 0.000353 0.000524 0.000010 6 -348.95900262 0.0000002781 0.000159 0.000236 0.000104 0.000003 7 -348.95900302 -0.0000004031 0.000004 0.000022 0.000048 0.000001 8 -348.95900303 -0.0000000032 0.000006 0.000007 0.000026 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84186 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84186 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4209 Average number of shells per batch ... 94.60 (66.15%) Average number of basis functions per batch ... 231.47 (67.09%) Average number of large shells per batch ... 73.34 (77.52%) Average number of large basis fcns per batch ... 176.99 (76.46%) Maximum spatial batch extension ... 14.99, 13.62, 16.16 au Average spatial batch extension ... 0.23, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... 0.000295043 Integrated number of electrons ... 66.000125465 Previous integrated no of electrons ... 66.004725619 Old exchange energy = -5.895384916 Eh New exchange energy = -5.895380010 Eh Exchange energy change after final integration = 0.000004906 Eh Total energy after final integration = -348.958703075 Eh Final COS-X integration done in = 4.268 sec Total Energy : -348.95870308 Eh -9495.64906 eV Last Energy change ... 1.4398e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 33 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.958703075113 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002425140 -0.010294505 0.006132414 2 C : 0.007634046 0.007700621 -0.000319769 3 H : -0.001290070 -0.000749466 0.000358381 4 H : -0.003355155 -0.000329658 -0.001659332 5 H : -0.002025782 -0.002561029 0.000392123 6 C : -0.000070576 0.002788609 -0.001992250 7 H : -0.000386238 -0.000254118 0.000655977 8 H : 0.000201466 0.000716500 0.001575630 9 H : -0.000612896 -0.000898597 -0.000586044 10 C : 0.001767242 0.002783444 -0.003856022 11 C : -0.003071539 0.001074052 0.001791791 12 H : -0.000130531 0.000174703 0.000237820 13 C : 0.004727507 -0.001720644 0.000242902 14 H : 0.000613383 0.000024074 0.000095460 15 C : -0.004574406 0.000783612 -0.000718769 16 H : 0.000155574 -0.000272036 -0.000229758 17 C : -0.000430226 0.001239647 0.001057344 18 H : 0.000356550 -0.000111030 -0.000120084 19 C : 0.002031403 -0.000271377 -0.001533970 20 H : -0.000422126 -0.000603976 -0.000148459 Difference to translation invariance: : -0.0013075135 -0.0007811745 0.0013753861 Norm of the cartesian gradient ... 0.0202264322 RMS gradient ... 0.0026112212 MAX gradient ... 0.0102945045 ------- TIMINGS ------- Total SCF gradient time ... 8.548 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.792 sec ( 9.3%) COSX gradient .... 4.310 sec ( 50.4%) XC gradient .... 2.358 sec ( 27.6%) CPCM gradient .... 0.458 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.446 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.958703075 Eh Current gradient norm .... 0.020226432 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 .... 0.906415870 Lowest eigenvalues of augmented Hessian: -0.002763834 0.007322002 0.010186724 0.013497040 0.017620382 Length of the computed step .... 0.465996253 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.002764 iter: 1 x= -0.005860 g= 41.066035 f(x)= 0.127153 iter: 2 x= -0.008057 g= 18.627808 f(x)= 0.040921 iter: 3 x= -0.008742 g= 11.894554 f(x)= 0.008146 iter: 4 x= -0.008789 g= 10.484317 f(x)= 0.000497 iter: 5 x= -0.008789 g= 10.395347 f(x)= 0.000002 iter: 6 x= -0.008789 g= 10.394968 f(x)= 0.000000 iter: 7 x= -0.008789 g= 10.394968 f(x)= 0.000000 The output lambda is .... -0.008789 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0684657755 RMS(Int)= 0.0317656309 Iter 1: RMS(Cart)= 0.0036762024 RMS(Int)= 0.0016398168 Iter 2: RMS(Cart)= 0.0002503627 RMS(Int)= 0.0000940599 Iter 3: RMS(Cart)= 0.0000204169 RMS(Int)= 0.0000097031 Iter 4: RMS(Cart)= 0.0000015613 RMS(Int)= 0.0000005490 Iter 5: RMS(Cart)= 0.0000001170 RMS(Int)= 0.0000000566 Iter 6: RMS(Cart)= 0.0000000094 RMS(Int)= 0.0000000034 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0017556632 0.0000050000 NO RMS gradient 0.0012489668 0.0001000000 NO MAX gradient 0.0044682952 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1369402519 0.0040000000 NO ........................................................ Max(Bonds) 0.0143 Max(Angles) 2.03 Max(Dihed) 7.85 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5093 0.002557 -0.0143 1.4949 2. B(H 2,C 1) 1.0918 -0.000100 -0.0003 1.0914 3. B(H 3,C 1) 1.1068 0.000268 -0.0007 1.1061 4. B(H 4,C 1) 1.0955 0.000267 -0.0005 1.0950 5. B(C 5,C 0) 1.4971 -0.000803 -0.0048 1.4922 6. B(H 6,C 5) 1.0963 -0.000110 0.0002 1.0965 7. B(H 7,C 5) 1.1085 -0.000691 0.0017 1.1102 8. B(H 8,C 5) 1.0945 0.001038 -0.0007 1.0938 9. B(C 9,C 0) 1.3985 -0.000477 -0.0039 1.3946 10. B(C 10,C 9) 1.4415 0.000801 0.0033 1.4449 11. B(H 11,C 10) 1.0841 0.000101 0.0000 1.0842 12. B(C 12,C 10) 1.3725 -0.002847 -0.0005 1.3720 13. B(H 13,C 12) 1.0881 0.000085 0.0001 1.0882 14. B(C 14,C 12) 1.4023 0.003097 0.0017 1.4040 15. B(H 15,C 14) 1.0824 -0.000373 0.0002 1.0826 16. B(C 16,C 14) 1.3956 0.000235 -0.0015 1.3941 17. B(H 17,C 16) 1.0877 -0.000251 0.0008 1.0885 18. B(C 18,C 16) 1.3807 0.001834 0.0000 1.3808 19. B(C 18,C 9) 1.4388 -0.000217 0.0016 1.4404 20. B(H 19,C 18) 1.0848 0.000545 -0.0004 1.0844 21. A(C 5,C 0,C 9) 119.02 0.000202 1.44 120.46 22. A(C 1,C 0,C 9) 118.65 -0.001456 2.03 120.69 23. A(C 1,C 0,C 5) 111.52 -0.000576 2.00 113.52 24. A(H 3,C 1,H 4) 107.68 0.003797 -0.17 107.52 25. A(H 2,C 1,H 3) 107.56 0.002742 0.14 107.70 26. A(H 2,C 1,H 4) 107.43 0.001816 0.07 107.50 27. A(C 0,C 1,H 4) 109.68 -0.003071 0.10 109.78 28. A(C 0,C 1,H 3) 110.67 -0.004468 -0.30 110.37 29. A(C 0,C 1,H 2) 113.60 -0.000299 0.14 113.74 30. A(H 7,C 5,H 8) 106.49 0.000636 -0.18 106.32 31. A(H 6,C 5,H 8) 106.13 -0.000328 0.20 106.33 32. A(C 0,C 5,H 8) 114.38 0.001439 -0.49 113.89 33. A(H 6,C 5,H 7) 106.02 0.000982 0.04 106.06 34. A(C 0,C 5,H 7) 112.13 -0.002229 0.78 112.91 35. A(C 0,C 5,H 6) 111.13 -0.000393 -0.32 110.81 36. A(C 10,C 9,C 18) 112.83 -0.000090 0.07 112.90 37. A(C 0,C 9,C 18) 123.61 0.000115 -0.02 123.60 38. A(C 0,C 9,C 10) 123.56 -0.000027 -0.05 123.51 39. A(H 11,C 10,C 12) 117.70 -0.000638 0.13 117.83 40. A(C 9,C 10,C 12) 123.19 0.000753 -0.17 123.03 41. A(C 9,C 10,H 11) 119.10 -0.000116 0.04 119.13 42. A(H 13,C 12,C 14) 119.57 0.000372 -0.05 119.53 43. A(C 10,C 12,C 14) 122.28 0.000656 0.06 122.34 44. A(C 10,C 12,H 13) 118.15 -0.001029 -0.02 118.13 45. A(H 15,C 14,C 16) 121.91 0.000591 0.10 122.01 46. A(C 12,C 14,C 16) 116.25 -0.001586 -0.02 116.23 47. A(C 12,C 14,H 15) 121.83 0.000995 -0.10 121.73 48. A(H 17,C 16,C 18) 117.98 -0.000774 -0.23 117.75 49. A(C 14,C 16,C 18) 122.44 0.000826 0.19 122.63 50. A(C 14,C 16,H 17) 119.57 -0.000051 0.04 119.61 51. A(C 9,C 18,C 16) 122.88 -0.000559 -0.19 122.69 52. A(C 16,C 18,H 19) 117.69 0.000004 -0.06 117.63 53. A(C 9,C 18,H 19) 119.41 0.000551 0.26 119.67 54. D(H 4,C 1,C 0,C 9) 168.39 0.001093 -3.18 165.21 55. D(H 4,C 1,C 0,C 5) -47.54 -0.001464 3.99 -43.55 56. D(H 2,C 1,C 0,C 9) 48.17 0.001162 -3.42 44.75 57. D(H 2,C 1,C 0,C 5) -167.76 -0.001396 3.75 -164.01 58. D(H 3,C 1,C 0,C 5) 71.13 -0.001449 3.71 74.84 59. D(H 3,C 1,C 0,C 9) -72.94 0.001109 -3.46 -76.40 60. D(H 6,C 5,C 0,C 1) 50.61 0.001583 -4.08 46.53 61. D(H 8,C 5,C 0,C 1) 170.76 0.001882 -4.43 166.33 62. D(H 8,C 5,C 0,C 9) -45.32 -0.001350 2.99 -42.33 63. D(H 7,C 5,C 0,C 1) -67.85 0.002076 -4.45 -72.30 64. D(H 7,C 5,C 0,C 9) 76.07 -0.001157 2.97 79.04 65. D(H 6,C 5,C 0,C 9) -165.46 -0.001650 3.34 -162.13 66. D(C 18,C 9,C 0,C 1) 156.36 -0.002344 7.12 163.48 67. D(C 10,C 9,C 0,C 5) -165.50 0.000541 0.20 -165.30 68. D(C 10,C 9,C 0,C 1) -24.13 -0.002550 7.85 -16.28 69. D(C 18,C 9,C 0,C 5) 14.98 0.000747 -0.52 14.46 70. D(C 12,C 10,C 9,C 18) 3.86 0.000026 0.68 4.55 71. D(C 12,C 10,C 9,C 0) -175.70 0.000212 0.04 -175.66 72. D(H 11,C 10,C 9,C 18) -177.39 0.000000 0.54 -176.86 73. D(H 11,C 10,C 9,C 0) 3.05 0.000186 -0.11 2.94 74. D(C 14,C 12,C 10,H 11) 179.67 0.000000 0.01 179.68 75. D(C 14,C 12,C 10,C 9) -1.57 -0.000019 -0.14 -1.71 76. D(H 13,C 12,C 10,H 11) 0.39 0.000053 -0.08 0.31 77. D(H 13,C 12,C 10,C 9) 179.15 0.000033 -0.23 178.92 78. D(C 16,C 14,C 12,H 13) 178.22 -0.000036 -0.24 177.99 79. D(C 16,C 14,C 12,C 10) -1.05 0.000027 -0.33 -1.38 80. D(H 15,C 14,C 12,H 13) -0.36 -0.000090 0.22 -0.14 81. D(H 15,C 14,C 12,C 10) -179.63 -0.000027 0.13 -179.50 82. D(C 18,C 16,C 14,C 12) 1.03 -0.000020 0.22 1.25 83. D(H 17,C 16,C 14,H 15) 0.37 -0.000033 0.17 0.55 84. D(H 17,C 16,C 14,C 12) -178.20 -0.000094 0.63 -177.57 85. D(C 18,C 16,C 14,H 15) 179.61 0.000040 -0.24 179.36 86. D(H 19,C 18,C 16,H 17) -0.65 -0.000166 0.48 -0.18 87. D(C 9,C 18,C 16,H 17) -179.15 0.000057 -0.05 -179.20 88. D(C 9,C 18,C 16,C 14) 1.61 -0.000021 0.36 1.97 89. D(H 19,C 18,C 9,C 10) 177.66 0.000272 -1.32 176.34 90. D(H 19,C 18,C 9,C 0) -2.78 0.000086 -0.67 -3.45 91. D(H 19,C 18,C 16,C 14) -179.90 -0.000243 0.89 -179.01 92. D(C 16,C 18,C 9,C 10) -3.87 0.000038 -0.79 -4.66 93. D(C 16,C 18,C 9,C 0) 175.69 -0.000149 -0.13 175.55 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.238266 0.533046 -0.680728 C 1.084369 1.072364 -0.239597 H 1.087519 1.442080 0.787316 H 1.399999 1.903810 -0.897208 H 1.846104 0.288909 -0.309696 C -0.145810 -0.300440 -1.915034 H 0.682664 -1.014924 -1.841392 H 0.046639 0.300141 -2.828724 H -1.043725 -0.890821 -2.118934 C -1.411848 1.230614 -0.396258 C -1.494642 2.284065 0.589200 H -0.595011 2.590648 1.110847 C -2.671638 2.905118 0.922974 H -2.645037 3.677051 1.689558 C -3.890602 2.587066 0.303285 H -4.812343 3.089029 0.568712 C -3.838128 1.619418 -0.698935 H -4.744103 1.359387 -1.243415 C -2.667398 0.980670 -1.056473 H -2.716413 0.252709 -1.858717 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.450257 1.007311 -1.286390 1 C 6.0000 0 12.011 2.049161 2.026475 -0.452773 2 H 1.0000 0 1.008 2.055113 2.725136 1.487811 3 H 1.0000 0 1.008 2.645615 3.597680 -1.695478 4 H 1.0000 0 1.008 3.488632 0.545960 -0.585241 5 C 6.0000 0 12.011 -0.275542 -0.567750 -3.618890 6 H 1.0000 0 1.008 1.290049 -1.917928 -3.479727 7 H 1.0000 0 1.008 0.088134 0.567184 -5.345513 8 H 1.0000 0 1.008 -1.972355 -1.683408 -4.004206 9 C 6.0000 0 12.011 -2.668006 2.325524 -0.748818 10 C 6.0000 0 12.011 -2.824464 4.316257 1.113426 11 H 1.0000 0 1.008 -1.124407 4.895615 2.099197 12 C 6.0000 0 12.011 -5.048663 5.489877 1.744168 13 H 1.0000 0 1.008 -4.998396 6.948620 3.192802 14 C 6.0000 0 12.011 -7.352172 4.888845 0.573126 15 H 1.0000 0 1.008 -9.094010 5.837418 1.074710 16 C 6.0000 0 12.011 -7.253011 3.060256 -1.320795 17 H 1.0000 0 1.008 -8.965056 2.568869 -2.349715 18 C 6.0000 0 12.011 -5.040651 1.853198 -1.996445 19 H 1.0000 0 1.008 -5.133277 0.477550 -3.512465 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.494932800631 0.00000000 0.00000000 H 2 1 0 1.091443807684 113.72807250 0.00000000 H 2 1 3 1.106063628277 110.37869908 238.83838748 H 2 1 3 1.094968524714 109.78369861 120.46801611 C 1 2 3 1.492232593092 113.00229825 196.00067976 H 6 1 2 1.096485216355 110.80683154 46.52408766 H 6 1 2 1.110208489089 112.91246223 287.70225798 H 6 1 2 1.093789625653 113.87945317 166.32984624 C 1 2 3 1.394568390868 120.25825492 44.73703415 C 10 1 2 1.444901073791 123.50658239 343.83583819 H 11 10 1 1.084179804597 119.12874810 2.93182380 C 11 10 1 1.372016729207 123.03132203 184.33607098 H 13 11 10 1.088228366081 118.13117581 178.91755698 C 13 11 10 1.403939023007 122.33758044 358.28646970 H 15 13 11 1.082601224630 121.73410098 180.50291844 C 15 13 11 1.394109061266 116.22376449 358.61900871 H 17 15 13 1.088515690739 119.60894701 182.43920017 C 17 15 13 1.380739624391 122.62710274 1.25105607 H 19 17 15 1.084400577511 117.63244218 180.99462256 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.825013581808 0.00000000 0.00000000 H 2 1 0 2.062529887087 113.72807250 0.00000000 H 2 1 3 2.090157344134 110.37869908 238.83838748 H 2 1 3 2.069190636973 109.78369861 120.46801611 C 1 2 3 2.819910929055 113.00229825 196.00067976 H 6 1 2 2.072056768804 110.80683154 46.52408766 H 6 1 2 2.097989995933 112.91246223 287.70225798 H 6 1 2 2.066962840608 113.87945317 166.32984624 C 1 2 3 2.635352333764 120.25825492 44.73703415 C 10 1 2 2.730467320075 123.50658239 343.83583819 H 11 10 1 2.048802910617 119.12874810 2.93182380 C 11 10 1 2.592735869360 123.03132203 184.33607098 H 13 11 10 2.056453583058 118.13117581 178.91755698 C 13 11 10 2.653060262208 122.33758044 358.28646970 H 15 13 11 2.045819826798 121.73410098 180.50291844 C 15 13 11 2.634484326612 116.22376449 358.61900871 H 17 15 13 2.056996547973 119.60894701 182.43920017 C 17 15 13 2.609219752352 122.62710274 1.25105607 H 19 17 15 2.049220110963 117.63244218 180.99462256 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.569e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21660 ( 0.0 sec) 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 ... 21660 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.73 (69.74%) Average number of basis functions per batch ... 245.51 (71.16%) Average number of large shells per batch ... 79.27 (79.48%) Average number of large basis fcns per batch ... 192.69 (78.48%) Maximum spatial batch extension ... 17.90, 18.84, 18.76 au Average spatial batch extension ... 0.36, 0.40, 0.39 au Time for grid setup = 0.087 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8020 ( 0.0 sec) 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 ... 8020 Total number of batches ... 132 Average number of points per batch ... 60 Average number of grid points per atom ... 401 Average number of shells per batch ... 100.61 (70.36%) Average number of basis functions per batch ... 248.50 (72.03%) Average number of large shells per batch ... 80.50 (80.01%) Average number of large basis fcns per batch ... 196.83 (79.21%) Maximum spatial batch extension ... 13.09, 15.24, 12.29 au Average spatial batch extension ... 0.41, 0.50, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10209 ( 0.0 sec) 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 ... 10209 Total number of batches ... 166 Average number of points per batch ... 61 Average number of grid points per atom ... 510 Average number of shells per batch ... 102.59 (71.74%) Average number of basis functions per batch ... 254.14 (73.66%) Average number of large shells per batch ... 82.32 (80.24%) Average number of large basis fcns per batch ... 201.86 (79.43%) Maximum spatial batch extension ... 10.16, 15.85, 14.11 au Average spatial batch extension ... 0.38, 0.45, 0.40 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18886 ( 0.0 sec) 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 ... 18886 Total number of batches ... 306 Average number of points per batch ... 61 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.33 (70.16%) Average number of basis functions per batch ... 247.68 (71.79%) Average number of large shells per batch ... 79.70 (79.44%) Average number of large basis fcns per batch ... 193.85 (78.27%) Maximum spatial batch extension ... 17.18, 18.00, 17.84 au Average spatial batch extension ... 0.40, 0.40, 0.42 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 = 0.307 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 619 GEPOL Volume ... 1134.2744 GEPOL Surface-area ... 621.9048 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 -348.9547051928 0.000000000000 0.00275108 0.00005234 0.0074237 0.010747754 1 -348.9557239354 -0.001018742550 0.00308804 0.00007452 0.0066466 0.009709223 2 -348.9573513283 -0.001627392901 0.00687260 0.00013588 0.0053359 0.007776490 3 -348.9592537951 -0.001902466796 0.01087333 0.00021550 0.0032159 0.004670635 *** 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 -348.96033429 -0.0010804920 0.000104 0.000104 0.000258 0.000006 *** Restarting incremental Fock matrix formation *** 5 -348.96033468 -0.0000003970 0.000053 0.000233 0.000492 0.000008 6 -348.96033447 0.0000002137 0.000104 0.000155 0.000127 0.000002 7 -348.96033478 -0.0000003129 0.000009 0.000056 0.000029 0.000001 8 -348.96033478 0.0000000060 0.000010 0.000029 0.000017 0.000001 9 -348.96033478 -0.0000000021 0.000003 0.000011 0.000019 0.000000 10 -348.96033479 -0.0000000064 0.000005 0.000007 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84170 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84170 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4208 Average number of shells per batch ... 94.65 (66.19%) Average number of basis functions per batch ... 231.92 (67.22%) Average number of large shells per batch ... 73.64 (77.80%) Average number of large basis fcns per batch ... 177.80 (76.66%) Maximum spatial batch extension ... 14.97, 15.13, 18.35 au Average spatial batch extension ... 0.24, 0.25, 0.24 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... 0.000211502 Integrated number of electrons ... 66.000049668 Previous integrated no of electrons ... 66.003194047 Old exchange energy = -5.896251985 Eh New exchange energy = -5.896258393 Eh Exchange energy change after final integration = -0.000006408 Eh Total energy after final integration = -348.960129687 Eh Final COS-X integration done in = 4.250 sec Total Energy : -348.96012969 Eh -9495.68788 eV Last Energy change ... 5.2707e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.960129686990 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.004243422 -0.006442043 0.003056658 2 C : 0.004449304 0.003597608 0.001834328 3 H : -0.001130910 -0.001148873 -0.000140603 4 H : -0.004777063 -0.001054245 -0.002384767 5 H : -0.002336782 -0.002071004 0.000223866 6 C : -0.000242083 0.003000874 -0.000862192 7 H : -0.000264225 0.000008960 0.001209715 8 H : 0.000094841 0.000929507 0.000116895 9 H : -0.000473847 -0.000383989 0.000057716 10 C : -0.001489748 0.002461351 -0.002407635 11 C : -0.002443548 0.002267624 0.001488328 12 H : -0.000134761 0.000068971 0.000440182 13 C : 0.005462525 -0.001127366 0.000043767 14 H : 0.000596808 -0.000114943 0.000194259 15 C : -0.005096652 -0.001118879 -0.002649372 16 H : 0.000087056 -0.000128521 -0.000129373 17 C : -0.000786890 0.002922264 0.003608744 18 H : 0.000128900 -0.000199234 -0.000555666 19 C : 0.003106824 -0.002073286 -0.001592063 20 H : -0.000607311 -0.000048261 -0.000247616 Difference to translation invariance: : -0.0016141409 -0.0006534848 0.0013051695 Norm of the cartesian gradient ... 0.0171021723 RMS gradient ... 0.0022078810 MAX gradient ... 0.0064420434 ------- TIMINGS ------- Total SCF gradient time ... 8.550 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.788 sec ( 9.2%) COSX gradient .... 4.310 sec ( 50.4%) XC gradient .... 2.399 sec ( 28.1%) CPCM gradient .... 0.454 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.442 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.960129687 Eh Current gradient norm .... 0.017102172 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 .... 0.948782566 Lowest eigenvalues of augmented Hessian: -0.001629381 0.008195829 0.010370745 0.011836313 0.017531881 Length of the computed step .... 0.332984412 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001629 iter: 1 x= -0.002637 g= 20.711452 f(x)= 0.020879 iter: 2 x= -0.002807 g= 15.724766 f(x)= 0.002668 iter: 3 x= -0.002811 g= 15.049220 f(x)= 0.000058 iter: 4 x= -0.002811 g= 15.034364 f(x)= 0.000000 iter: 5 x= -0.002811 g= 15.034357 f(x)= 0.000000 The output lambda is .... -0.002811 (5 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0480106656 RMS(Int)= 0.0317178311 Iter 1: RMS(Cart)= 0.0026804465 RMS(Int)= 0.0013227883 Iter 2: RMS(Cart)= 0.0001121686 RMS(Int)= 0.0000588960 Iter 3: RMS(Cart)= 0.0000078656 RMS(Int)= 0.0000051830 Iter 4: RMS(Cart)= 0.0000004909 RMS(Int)= 0.0000002651 Iter 5: RMS(Cart)= 0.0000000291 RMS(Int)= 0.0000000220 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0014266119 0.0000050000 NO RMS gradient 0.0013830593 0.0001000000 NO MAX gradient 0.0070185393 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.0959428716 0.0040000000 NO ........................................................ Max(Bonds) 0.0098 Max(Angles) 1.71 Max(Dihed) 5.50 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4949 -0.003404 -0.0097 1.4852 2. B(H 2,C 1) 1.0914 -0.000626 0.0007 1.0922 3. B(H 3,C 1) 1.1061 -0.000533 0.0003 1.1064 4. B(H 4,C 1) 1.0950 -0.000164 -0.0000 1.0949 5. B(C 5,C 0) 1.4922 -0.002273 -0.0003 1.4919 6. B(H 6,C 5) 1.0965 -0.000108 0.0005 1.0970 7. B(H 7,C 5) 1.1102 0.000550 -0.0000 1.1102 8. B(H 8,C 5) 1.0938 0.000501 -0.0015 1.0923 9. B(C 9,C 0) 1.3946 0.001282 -0.0098 1.3848 10. B(C 10,C 9) 1.4449 0.001140 0.0024 1.4473 11. B(H 11,C 10) 1.0842 0.000169 -0.0005 1.0837 12. B(C 12,C 10) 1.3720 -0.002985 0.0027 1.3748 13. B(H 13,C 12) 1.0882 0.000050 0.0002 1.0884 14. B(C 14,C 12) 1.4039 0.003947 -0.0031 1.4009 15. B(H 15,C 14) 1.0826 -0.000240 0.0005 1.0831 16. B(C 16,C 14) 1.3941 -0.001780 0.0007 1.3948 17. B(H 17,C 16) 1.0885 0.000168 0.0002 1.0887 18. B(C 18,C 16) 1.3807 0.002464 -0.0032 1.3776 19. B(C 18,C 9) 1.4404 -0.000700 0.0029 1.4433 20. B(H 19,C 18) 1.0844 0.000262 -0.0010 1.0834 21. A(C 5,C 0,C 9) 120.02 -0.000622 1.09 121.11 22. A(C 1,C 0,C 9) 120.26 0.000228 1.71 121.96 23. A(C 1,C 0,C 5) 113.00 -0.000535 1.60 114.60 24. A(H 3,C 1,H 4) 107.53 0.004407 -1.17 106.37 25. A(H 2,C 1,H 3) 107.69 0.003767 -0.67 107.03 26. A(H 2,C 1,H 4) 107.49 0.001596 -0.23 107.26 27. A(C 0,C 1,H 4) 109.78 -0.002575 0.59 110.38 28. A(C 0,C 1,H 3) 110.38 -0.007019 1.11 111.49 29. A(C 0,C 1,H 2) 113.73 0.000402 0.13 113.86 30. A(H 7,C 5,H 8) 106.31 0.000513 -0.38 105.93 31. A(H 6,C 5,H 8) 106.32 0.000334 0.12 106.45 32. A(C 0,C 5,H 8) 113.88 0.000411 -0.54 113.34 33. A(H 6,C 5,H 7) 106.07 0.001083 -0.21 105.86 34. A(C 0,C 5,H 7) 112.91 -0.000884 0.92 113.83 35. A(C 0,C 5,H 6) 110.81 -0.001282 0.05 110.86 36. A(C 10,C 9,C 18) 112.90 0.000339 -0.05 112.85 37. A(C 0,C 9,C 18) 123.59 -0.000637 0.17 123.76 38. A(C 0,C 9,C 10) 123.51 0.000298 -0.12 123.39 39. A(H 11,C 10,C 12) 117.83 -0.000391 0.18 118.00 40. A(C 9,C 10,C 12) 123.03 0.000184 -0.15 122.88 41. A(C 9,C 10,H 11) 119.13 0.000206 -0.03 119.10 42. A(H 13,C 12,C 14) 119.53 0.000402 -0.14 119.38 43. A(C 10,C 12,C 14) 122.34 0.000630 -0.04 122.30 44. A(C 10,C 12,H 13) 118.13 -0.001032 0.18 118.31 45. A(H 15,C 14,C 16) 122.01 0.000582 0.02 122.03 46. A(C 12,C 14,C 16) 116.22 -0.001360 0.18 116.40 47. A(C 12,C 14,H 15) 121.73 0.000779 -0.21 121.52 48. A(H 17,C 16,C 18) 117.75 -0.001116 -0.01 117.74 49. A(C 14,C 16,C 18) 122.63 0.001085 -0.01 122.62 50. A(C 14,C 16,H 17) 119.61 0.000028 0.01 119.62 51. A(C 9,C 18,C 16) 122.69 -0.000882 0.00 122.70 52. A(C 16,C 18,H 19) 117.63 -0.000115 -0.04 117.59 53. A(C 9,C 18,H 19) 119.67 0.000996 0.05 119.71 54. D(H 4,C 1,C 0,C 9) 165.21 0.001185 -3.54 161.66 55. D(H 4,C 1,C 0,C 5) -43.53 -0.000843 4.34 -39.19 56. D(H 2,C 1,C 0,C 9) 44.74 0.000722 -3.75 40.99 57. D(H 2,C 1,C 0,C 5) -164.00 -0.001306 4.14 -159.86 58. D(H 3,C 1,C 0,C 5) 74.84 -0.001293 4.12 78.96 59. D(H 3,C 1,C 0,C 9) -76.42 0.000735 -3.76 -80.19 60. D(H 6,C 5,C 0,C 1) 46.52 0.001038 -5.11 41.42 61. D(H 8,C 5,C 0,C 1) 166.33 0.000821 -5.31 161.02 62. D(H 8,C 5,C 0,C 9) -42.33 -0.000932 2.77 -39.56 63. D(H 7,C 5,C 0,C 1) -72.30 0.001134 -5.50 -77.79 64. D(H 7,C 5,C 0,C 9) 79.04 -0.000619 2.59 81.63 65. D(H 6,C 5,C 0,C 9) -162.14 -0.000715 2.97 -159.16 66. D(C 18,C 9,C 0,C 1) 163.61 -0.001057 3.70 167.31 67. D(C 10,C 9,C 0,C 5) -165.43 0.001006 -4.23 -169.65 68. D(C 10,C 9,C 0,C 1) -16.16 -0.001115 4.43 -11.74 69. D(C 18,C 9,C 0,C 5) 14.34 0.001064 -4.95 9.39 70. D(C 12,C 10,C 9,C 18) 4.54 0.000045 0.47 5.02 71. D(C 12,C 10,C 9,C 0) -175.66 0.000095 -0.19 -175.86 72. D(H 11,C 10,C 9,C 18) -176.86 -0.000064 0.69 -176.17 73. D(H 11,C 10,C 9,C 0) 2.93 -0.000013 0.03 2.96 74. D(C 14,C 12,C 10,H 11) 179.67 0.000143 -0.35 179.32 75. D(C 14,C 12,C 10,C 9) -1.71 0.000044 -0.14 -1.85 76. D(H 13,C 12,C 10,H 11) 0.30 0.000048 -0.19 0.12 77. D(H 13,C 12,C 10,C 9) 178.92 -0.000052 0.02 178.94 78. D(C 16,C 14,C 12,H 13) 177.98 0.000083 -0.45 177.53 79. D(C 16,C 14,C 12,C 10) -1.38 -0.000005 -0.29 -1.67 80. D(H 15,C 14,C 12,H 13) -0.14 0.000044 0.05 -0.08 81. D(H 15,C 14,C 12,C 10) -179.50 -0.000044 0.22 -179.28 82. D(C 18,C 16,C 14,C 12) 1.25 -0.000069 0.33 1.58 83. D(H 17,C 16,C 14,H 15) 0.55 0.000108 -0.17 0.38 84. D(H 17,C 16,C 14,C 12) -177.56 0.000065 0.35 -177.21 85. D(C 18,C 16,C 14,H 15) 179.36 -0.000025 -0.18 179.18 86. D(H 19,C 18,C 16,H 17) -0.17 -0.000082 0.66 0.49 87. D(C 9,C 18,C 16,H 17) -179.19 -0.000030 0.05 -179.14 88. D(C 9,C 18,C 16,C 14) 1.98 0.000089 0.06 2.03 89. D(H 19,C 18,C 9,C 10) 176.34 -0.000002 -1.04 175.30 90. D(H 19,C 18,C 9,C 0) -3.45 -0.000055 -0.38 -3.83 91. D(H 19,C 18,C 16,C 14) -179.01 0.000037 0.66 -178.34 92. D(C 16,C 18,C 9,C 10) -4.66 -0.000066 -0.43 -5.08 93. D(C 16,C 18,C 9,C 0) 175.55 -0.000119 0.24 175.78 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.229679 0.593489 -0.729288 C 1.087261 1.072975 -0.237735 H 1.071419 1.424622 0.796175 H 1.472917 1.904894 -0.856787 H 1.831500 0.272075 -0.297024 C -0.150048 -0.304789 -1.917775 H 0.680154 -1.014585 -1.815906 H 0.024576 0.231062 -2.874288 H -1.051291 -0.903005 -2.069283 C -1.404833 1.259004 -0.423026 C -1.491884 2.302596 0.575982 H -0.589877 2.621172 1.085235 C -2.678472 2.899324 0.930803 H -2.660222 3.664934 1.704159 C -3.895261 2.566626 0.321628 H -4.821110 3.053079 0.603151 C -3.839106 1.616271 -0.697742 H -4.746804 1.352075 -1.237749 C -2.665699 1.002162 -1.076721 H -2.711211 0.295959 -1.897027 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.434031 1.121531 -1.378155 1 C 6.0000 0 12.011 2.054626 2.027629 -0.449255 2 H 1.0000 0 1.008 2.024688 2.692145 1.504552 3 H 1.0000 0 1.008 2.783410 3.599727 -1.619093 4 H 1.0000 0 1.008 3.461034 0.514146 -0.561295 5 C 6.0000 0 12.011 -0.283549 -0.575968 -3.624070 6 H 1.0000 0 1.008 1.285304 -1.917288 -3.431564 7 H 1.0000 0 1.008 0.046442 0.436644 -5.431618 8 H 1.0000 0 1.008 -1.986652 -1.706432 -3.910378 9 C 6.0000 0 12.011 -2.654750 2.379174 -0.799404 10 C 6.0000 0 12.011 -2.819252 4.351276 1.088449 11 H 1.0000 0 1.008 -1.114707 4.953296 2.050797 12 C 6.0000 0 12.011 -5.061578 5.478928 1.758964 13 H 1.0000 0 1.008 -5.027091 6.925721 3.220394 14 C 6.0000 0 12.011 -7.360976 4.850221 0.607789 15 H 1.0000 0 1.008 -9.110577 5.769484 1.139791 16 C 6.0000 0 12.011 -7.254860 3.054310 -1.318542 17 H 1.0000 0 1.008 -8.970160 2.555051 -2.339007 18 C 6.0000 0 12.011 -5.037442 1.893812 -2.034709 19 H 1.0000 0 1.008 -5.123445 0.559282 -3.584861 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485214857504 0.00000000 0.00000000 H 2 1 0 1.092188813056 113.85262848 0.00000000 H 2 1 3 1.106365483543 111.50943226 238.79040500 H 2 1 3 1.094919581649 110.40411184 120.69781572 C 1 2 3 1.491893655786 114.24950559 200.18654148 H 6 1 2 1.097006212612 110.85466051 41.40153616 H 6 1 2 1.110201590219 113.83678214 282.19172912 H 6 1 2 1.092270964585 113.34210386 161.01676056 C 1 2 3 1.384808159733 121.60839757 40.94509120 C 10 1 2 1.447300639921 123.38254333 348.26773929 H 11 10 1 1.083718073350 119.09540976 2.96182561 C 11 10 1 1.374762924989 122.89147196 184.14399981 H 13 11 10 1.088379926281 118.31077770 178.94603213 C 13 11 10 1.400841724376 122.30279748 358.15214509 H 15 13 11 1.083091924013 121.52074301 180.71818693 C 15 13 11 1.394791851047 116.40206887 358.33467585 H 17 15 13 1.088725302546 119.62184415 182.77356594 C 17 15 13 1.377548153350 122.62276523 1.58112453 H 19 17 15 1.083372182535 117.58870641 181.64821007 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.806649330713 0.00000000 0.00000000 H 2 1 0 2.063937743208 113.85262848 0.00000000 H 2 1 3 2.090727767919 111.50943226 238.79040500 H 2 1 3 2.069098147985 110.40411184 120.69781572 C 1 2 3 2.819270430370 114.24950559 200.18654148 H 6 1 2 2.073041309047 110.85466051 41.40153616 H 6 1 2 2.097976958957 113.83678214 282.19172912 H 6 1 2 2.064092987099 113.34210386 161.01676056 C 1 2 3 2.616908169916 121.60839757 40.94509120 C 10 1 2 2.735001842900 123.38254333 348.26773929 H 11 10 1 2.047930365011 119.09540976 2.96182561 C 11 10 1 2.597925427297 122.89147196 184.14399981 H 13 11 10 2.056739990329 118.31077770 178.94603213 C 13 11 10 2.647207216040 122.30279748 358.15214509 H 15 13 11 2.046747114246 121.52074301 180.71818693 C 15 13 11 2.635774612304 116.40206887 358.33467585 H 17 15 13 2.057392656883 119.62184415 182.77356594 C 17 15 13 2.603188746120 122.62276523 1.58112453 H 19 17 15 2.047276726099 117.58870641 181.64821007 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.682e-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 ... 0.011 sec Total time needed ... 0.028 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21650 ( 0.0 sec) 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 ... 21650 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 100.24 (70.10%) Average number of basis functions per batch ... 247.13 (71.63%) Average number of large shells per batch ... 79.58 (79.38%) Average number of large basis fcns per batch ... 194.24 (78.60%) Maximum spatial batch extension ... 17.92, 18.78, 18.67 au Average spatial batch extension ... 0.36, 0.36, 0.35 au Time for grid setup = 0.092 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8022 ( 0.0 sec) 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 ... 8022 Total number of batches ... 133 Average number of points per batch ... 60 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.67 (71.10%) Average number of basis functions per batch ... 251.67 (72.95%) Average number of large shells per batch ... 81.28 (79.95%) Average number of large basis fcns per batch ... 199.28 (79.18%) Maximum spatial batch extension ... 10.45, 14.03, 8.59 au Average spatial batch extension ... 0.38, 0.41, 0.37 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10211 ( 0.0 sec) 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 ... 10211 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.41 (71.61%) Average number of basis functions per batch ... 253.14 (73.37%) Average number of large shells per batch ... 81.68 (79.76%) Average number of large basis fcns per batch ... 199.95 (78.99%) Maximum spatial batch extension ... 9.18, 15.83, 13.20 au Average spatial batch extension ... 0.34, 0.39, 0.36 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18885 ( 0.0 sec) 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 ... 18885 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.08 (69.98%) Average number of basis functions per batch ... 246.58 (71.47%) Average number of large shells per batch ... 79.80 (79.74%) Average number of large basis fcns per batch ... 195.05 (79.10%) Maximum spatial batch extension ... 17.16, 17.94, 17.84 au Average spatial batch extension ... 0.37, 0.37, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.325 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 616 GEPOL Volume ... 1134.3046 GEPOL Surface-area ... 622.6463 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 -348.9573654517 0.000000000000 0.00328057 0.00004327 0.0065788 0.009340862 1 -348.9580887345 -0.000723282781 0.00453462 0.00008429 0.0058985 0.008437160 2 -348.9592513887 -0.001162654215 0.00808637 0.00014359 0.0047331 0.006751500 3 -348.9605949394 -0.001343550767 0.01192227 0.00021861 0.0028530 0.004054376 *** 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 -348.96135753 -0.0007625917 0.000075 0.000075 0.000794 0.000011 *** Restarting incremental Fock matrix formation *** 5 -348.96135776 -0.0000002276 0.000037 0.000217 0.000488 0.000007 6 -348.96135765 0.0000001129 0.000063 0.000154 0.000036 0.000001 7 -348.96135783 -0.0000001865 0.000008 0.000052 0.000055 0.000001 8 -348.96135783 0.0000000073 0.000010 0.000027 0.000013 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84218 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84218 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4211 Average number of shells per batch ... 95.05 (66.47%) Average number of basis functions per batch ... 232.85 (67.49%) Average number of large shells per batch ... 74.01 (77.86%) Average number of large basis fcns per batch ... 178.80 (76.79%) Maximum spatial batch extension ... 15.01, 15.13, 17.49 au Average spatial batch extension ... 0.23, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... 0.000111400 Integrated number of electrons ... 66.000039382 Previous integrated no of electrons ... 66.001997806 Old exchange energy = -5.897324606 Eh New exchange energy = -5.897339820 Eh Exchange energy change after final integration = -0.000015214 Eh Total energy after final integration = -348.961261653 Eh Final COS-X integration done in = 4.263 sec Total Energy : -348.96126165 Eh -9495.71868 eV Last Energy change ... -1.3892e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 33 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.961261653172 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003767295 0.000402744 0.004510357 2 C : -0.000755468 -0.000053829 0.001017760 3 H : -0.000682083 -0.000900848 -0.000367712 4 H : -0.003355808 -0.001026906 -0.002071578 5 H : -0.001634590 -0.000699538 -0.000063950 6 C : -0.000945335 0.001580933 -0.000453101 7 H : 0.000009097 -0.000139247 0.000813813 8 H : -0.000002987 0.000382387 -0.000704147 9 H : 0.000564243 0.000610314 0.000379551 10 C : 0.000786825 -0.001512207 -0.002656086 11 C : 0.000256680 0.001155839 0.001006480 12 H : -0.000278532 -0.000109518 0.000181270 13 C : 0.001118663 -0.000172859 -0.000126728 14 H : 0.000176668 0.000035544 0.000127697 15 C : -0.002031804 -0.001492860 -0.002133856 16 H : 0.000034447 0.000152817 0.000092229 17 C : 0.000497285 0.002253629 0.003036449 18 H : 0.000069916 -0.000323911 -0.000596737 19 C : 0.001531857 -0.001335470 -0.001268781 20 H : -0.000789024 0.000594574 0.000196736 Difference to translation invariance: : -0.0016626536 -0.0005984125 0.0009196663 Norm of the cartesian gradient ... 0.0104787066 RMS gradient ... 0.0013527952 MAX gradient ... 0.0045103568 ------- TIMINGS ------- Total SCF gradient time ... 8.525 sec One electron gradient .... 0.086 sec ( 1.0%) Prescreening matrices .... 0.142 sec ( 1.7%) RI-J Coulomb gradient .... 0.790 sec ( 9.3%) COSX gradient .... 4.302 sec ( 50.5%) XC gradient .... 2.377 sec ( 27.9%) CPCM gradient .... 0.452 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.440 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.961261653 Eh Current gradient norm .... 0.010478707 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 .... 0.969558607 Lowest eigenvalues of augmented Hessian: -0.000859704 0.007750033 0.008588431 0.012035572 0.017555063 Length of the computed step .... 0.252547252 The final length of the internal step .... 0.252547252 Converting the step to cartesian space: Initial RMS(Int)= 0.0261879301 Transforming coordinates: Iter 0: RMS(Cart)= 0.0453305762 RMS(Int)= 0.0264433660 Iter 1: RMS(Cart)= 0.0019919977 RMS(Int)= 0.0009980238 Iter 2: RMS(Cart)= 0.0000930223 RMS(Int)= 0.0000484848 Iter 3: RMS(Cart)= 0.0000070833 RMS(Int)= 0.0000049463 Iter 4: RMS(Cart)= 0.0000004644 RMS(Int)= 0.0000002358 Iter 5: RMS(Cart)= 0.0000000350 RMS(Int)= 0.0000000293 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011319662 0.0000050000 NO RMS gradient 0.0011700374 0.0001000000 NO MAX gradient 0.0067374063 0.0003000000 NO RMS step 0.0261879301 0.0020000000 NO MAX step 0.0824413805 0.0040000000 NO ........................................................ Max(Bonds) 0.0035 Max(Angles) 1.62 Max(Dihed) 4.72 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4852 -0.006737 0.0001 1.4853 2. B(H 2,C 1) 1.0922 -0.000706 0.0016 1.0938 3. B(H 3,C 1) 1.1064 -0.000611 0.0003 1.1066 4. B(H 4,C 1) 1.0949 -0.000596 0.0009 1.0958 5. B(C 5,C 0) 1.4919 -0.001407 0.0010 1.4929 6. B(H 6,C 5) 1.0970 0.000200 -0.0002 1.0968 7. B(H 7,C 5) 1.1102 0.000884 -0.0017 1.1085 8. B(H 8,C 5) 1.0923 -0.000941 0.0017 1.0940 9. B(C 9,C 0) 1.3848 -0.002776 -0.0004 1.3844 10. B(C 10,C 9) 1.4473 0.001004 0.0014 1.4487 11. B(H 11,C 10) 1.0837 -0.000120 0.0001 1.0838 12. B(C 12,C 10) 1.3748 -0.000487 0.0014 1.3761 13. B(H 13,C 12) 1.0884 0.000109 -0.0001 1.0883 14. B(C 14,C 12) 1.4008 0.001239 -0.0025 1.3984 15. B(H 15,C 14) 1.0831 -0.000009 0.0002 1.0833 16. B(C 16,C 14) 1.3948 -0.001986 0.0027 1.3975 17. B(H 17,C 16) 1.0887 0.000257 -0.0002 1.0885 18. B(C 18,C 16) 1.3775 0.000496 -0.0024 1.3752 19. B(C 18,C 9) 1.4433 -0.000681 0.0035 1.4468 20. B(H 19,C 18) 1.0834 -0.000495 0.0007 1.0841 21. A(C 5,C 0,C 9) 120.72 -0.000631 0.76 121.48 22. A(C 1,C 0,C 9) 121.61 0.000927 0.97 122.57 23. A(C 1,C 0,C 5) 114.25 -0.000655 1.00 115.25 24. A(H 3,C 1,H 4) 106.43 0.002700 -1.23 105.20 25. A(H 2,C 1,H 3) 107.02 0.002825 -0.93 106.09 26. A(H 2,C 1,H 4) 107.26 0.000879 -0.22 107.03 27. A(C 0,C 1,H 4) 110.40 -0.001170 0.55 110.96 28. A(C 0,C 1,H 3) 111.51 -0.005387 1.62 113.13 29. A(C 0,C 1,H 2) 113.85 0.000613 0.02 113.88 30. A(H 7,C 5,H 8) 105.94 0.000101 -0.32 105.62 31. A(H 6,C 5,H 8) 106.44 0.000372 0.04 106.47 32. A(C 0,C 5,H 8) 113.34 -0.000304 -0.22 113.12 33. A(H 6,C 5,H 7) 105.86 0.000473 -0.32 105.54 34. A(C 0,C 5,H 7) 113.84 0.000329 0.57 114.41 35. A(C 0,C 5,H 6) 110.85 -0.000878 0.21 111.06 36. A(C 10,C 9,C 18) 112.86 0.000197 -0.15 112.70 37. A(C 0,C 9,C 18) 123.76 0.000220 0.02 123.78 38. A(C 0,C 9,C 10) 123.38 -0.000419 0.12 123.50 39. A(H 11,C 10,C 12) 118.00 0.000044 0.11 118.11 40. A(C 9,C 10,C 12) 122.89 -0.000344 -0.00 122.89 41. A(C 9,C 10,H 11) 119.10 0.000299 -0.10 119.00 42. A(H 13,C 12,C 14) 119.38 0.000197 -0.14 119.25 43. A(C 10,C 12,C 14) 122.30 0.000140 -0.00 122.30 44. A(C 10,C 12,H 13) 118.31 -0.000337 0.14 118.45 45. A(H 15,C 14,C 16) 122.03 0.000463 -0.04 121.99 46. A(C 12,C 14,C 16) 116.40 -0.000533 0.14 116.54 47. A(C 12,C 14,H 15) 121.52 0.000069 -0.11 121.42 48. A(H 17,C 16,C 18) 117.75 -0.001215 0.18 117.92 49. A(C 14,C 16,C 18) 122.62 0.001139 -0.14 122.48 50. A(C 14,C 16,H 17) 119.62 0.000074 -0.04 119.59 51. A(C 9,C 18,C 16) 122.70 -0.000605 0.13 122.83 52. A(C 16,C 18,H 19) 117.59 -0.000499 0.08 117.66 53. A(C 9,C 18,H 19) 119.71 0.001104 -0.21 119.51 54. D(H 4,C 1,C 0,C 9) 161.64 0.001001 -3.07 158.58 55. D(H 4,C 1,C 0,C 5) -39.12 -0.000203 3.68 -35.44 56. D(H 2,C 1,C 0,C 9) 40.95 0.000295 -3.20 37.75 57. D(H 2,C 1,C 0,C 5) -159.81 -0.000908 3.55 -156.27 58. D(H 3,C 1,C 0,C 5) 78.98 -0.000996 3.55 82.53 59. D(H 3,C 1,C 0,C 9) -80.26 0.000208 -3.19 -83.46 60. D(H 6,C 5,C 0,C 1) 41.40 0.000672 -4.43 36.97 61. D(H 8,C 5,C 0,C 1) 161.02 0.000316 -4.39 156.63 62. D(H 8,C 5,C 0,C 9) -39.54 -0.000520 2.26 -37.28 63. D(H 7,C 5,C 0,C 1) -77.81 0.000469 -4.54 -82.35 64. D(H 7,C 5,C 0,C 9) 81.64 -0.000368 2.10 83.74 65. D(H 6,C 5,C 0,C 9) -159.15 -0.000165 2.22 -156.94 66. D(C 18,C 9,C 0,C 1) 167.30 -0.000765 4.72 172.03 67. D(C 10,C 9,C 0,C 5) -169.65 0.000643 -2.86 -172.51 68. D(C 10,C 9,C 0,C 1) -11.73 -0.000613 4.34 -7.39 69. D(C 18,C 9,C 0,C 5) 9.38 0.000491 -2.48 6.90 70. D(C 12,C 10,C 9,C 18) 5.01 0.000037 0.15 5.16 71. D(C 12,C 10,C 9,C 0) -175.86 -0.000100 0.58 -175.27 72. D(H 11,C 10,C 9,C 18) -176.17 0.000007 0.30 -175.87 73. D(H 11,C 10,C 9,C 0) 2.96 -0.000129 0.73 3.69 74. D(C 14,C 12,C 10,H 11) 179.32 0.000077 -0.29 179.03 75. D(C 14,C 12,C 10,C 9) -1.85 0.000050 -0.15 -1.99 76. D(H 13,C 12,C 10,H 11) 0.12 0.000036 -0.18 -0.06 77. D(H 13,C 12,C 10,C 9) 178.95 0.000010 -0.03 178.92 78. D(C 16,C 14,C 12,H 13) 177.53 0.000006 -0.19 177.34 79. D(C 16,C 14,C 12,C 10) -1.67 -0.000031 -0.08 -1.74 80. D(H 15,C 14,C 12,H 13) -0.08 0.000028 0.03 -0.06 81. D(H 15,C 14,C 12,C 10) -179.28 -0.000009 0.14 -179.14 82. D(C 18,C 16,C 14,C 12) 1.58 -0.000025 0.27 1.85 83. D(H 17,C 16,C 14,H 15) 0.38 0.000069 -0.22 0.15 84. D(H 17,C 16,C 14,C 12) -177.23 0.000102 0.00 -177.22 85. D(C 18,C 16,C 14,H 15) 179.18 -0.000058 0.04 179.22 86. D(H 19,C 18,C 16,H 17) 0.48 0.000029 0.31 0.79 87. D(C 9,C 18,C 16,H 17) -179.15 -0.000018 0.03 -179.11 88. D(C 9,C 18,C 16,C 14) 2.03 0.000093 -0.23 1.80 89. D(H 19,C 18,C 9,C 10) 175.29 -0.000135 -0.26 175.04 90. D(H 19,C 18,C 9,C 0) -3.83 0.000009 -0.66 -4.49 91. D(H 19,C 18,C 16,C 14) -178.35 0.000140 0.05 -178.30 92. D(C 16,C 18,C 9,C 10) -5.09 -0.000093 0.03 -5.06 93. D(C 16,C 18,C 9,C 0) 175.78 0.000051 -0.37 175.41 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.221491 0.641285 -0.775342 C 1.093135 1.064625 -0.228805 H 1.053461 1.396012 0.812818 H 1.553003 1.895251 -0.797339 H 1.819944 0.245957 -0.277677 C -0.149750 -0.302618 -1.929768 H 0.677940 -1.011938 -1.808009 H 0.019403 0.185346 -2.910610 H -1.056699 -0.902089 -2.051491 C -1.400390 1.291377 -0.452575 C -1.491215 2.330298 0.553014 H -0.585793 2.665272 1.045574 C -2.684381 2.902622 0.930514 H -2.670812 3.665362 1.706691 C -3.901932 2.550973 0.339437 H -4.831242 3.020752 0.638272 C -3.846861 1.607625 -0.690182 H -4.759359 1.331550 -1.215493 C -2.670705 1.016581 -1.088181 H -2.713924 0.315697 -1.914066 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.418558 1.211853 -1.465185 1 C 6.0000 0 12.011 2.065726 2.011849 -0.432379 2 H 1.0000 0 1.008 1.990752 2.638080 1.536003 3 H 1.0000 0 1.008 2.934751 3.581506 -1.506752 4 H 1.0000 0 1.008 3.439195 0.464791 -0.524734 5 C 6.0000 0 12.011 -0.282987 -0.571866 -3.646734 6 H 1.0000 0 1.008 1.281120 -1.912286 -3.416642 7 H 1.0000 0 1.008 0.036667 0.350253 -5.500257 8 H 1.0000 0 1.008 -1.996872 -1.704702 -3.876756 9 C 6.0000 0 12.011 -2.646353 2.440350 -0.855243 10 C 6.0000 0 12.011 -2.817989 4.403625 1.045045 11 H 1.0000 0 1.008 -1.106988 5.036633 1.975848 12 C 6.0000 0 12.011 -5.072744 5.485161 1.758417 13 H 1.0000 0 1.008 -5.047103 6.926530 3.225178 14 C 6.0000 0 12.011 -7.373584 4.820641 0.641443 15 H 1.0000 0 1.008 -9.129724 5.708394 1.206159 16 C 6.0000 0 12.011 -7.269515 3.037971 -1.304255 17 H 1.0000 0 1.008 -8.993885 2.516265 -2.296949 18 C 6.0000 0 12.011 -5.046900 1.921061 -2.056364 19 H 1.0000 0 1.008 -5.128574 0.596581 -3.617060 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485315302943 0.00000000 0.00000000 H 2 1 0 1.093786505921 113.86983826 0.00000000 H 2 1 3 1.106638912635 113.12195546 238.78773165 H 2 1 3 1.095836382055 110.95832447 120.82702545 C 1 2 3 1.492916661269 114.97380133 203.73643986 H 6 1 2 1.096827480829 111.05731092 36.94266002 H 6 1 2 1.108500370126 114.40789735 277.61626261 H 6 1 2 1.093955129595 113.12053703 156.59985776 C 1 2 3 1.384413337751 122.28065707 37.75087907 C 10 1 2 1.448728888284 123.50180836 352.58857062 H 11 10 1 1.083795389411 118.99484037 3.66619081 C 11 10 1 1.376119388914 122.88951761 184.69719338 H 13 11 10 1.088304000371 118.44521455 178.91595720 C 13 11 10 1.398378094284 122.30277940 358.00458743 H 15 13 11 1.083332589172 121.41634405 180.86121178 C 15 13 11 1.397517494783 116.54174884 358.25535979 H 17 15 13 1.088494461949 119.58584761 182.77212041 C 17 15 13 1.375165543329 122.48329533 1.84714448 H 19 17 15 1.084063176946 117.66312567 181.69274170 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.806839145084 0.00000000 0.00000000 H 2 1 0 2.066956945170 113.86983826 0.00000000 H 2 1 3 2.091244474020 113.12195546 238.78773165 H 2 1 3 2.070830649672 110.95832447 120.82702545 C 1 2 3 2.821203630567 114.97380133 203.73643986 H 6 1 2 2.072703554925 111.05731092 36.94266002 H 6 1 2 2.094762118888 114.40789735 277.61626261 H 6 1 2 2.067275597732 113.12053703 156.59985776 C 1 2 3 2.616162064497 122.28065707 37.75087907 C 10 1 2 2.737700841156 123.50180836 352.58857062 H 11 10 1 2.048076471194 118.99484037 3.66619081 C 11 10 1 2.600488772627 122.88951761 184.69719338 H 13 11 10 2.056596511153 118.44521455 178.91595720 C 13 11 10 2.642551629871 122.30277940 358.00458743 H 15 13 11 2.047201905487 121.41634405 180.86121178 C 15 13 11 2.640925332504 116.54174884 358.25535979 H 17 15 13 2.056956431374 119.58584761 182.77212041 C 17 15 13 2.598686265697 122.48329533 1.84714448 H 19 17 15 2.048582516296 117.66312567 181.69274170 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.692e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.029 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21660 ( 0.0 sec) 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 ... 21660 Total number of batches ... 347 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.18 (69.36%) Average number of basis functions per batch ... 244.87 (70.98%) Average number of large shells per batch ... 78.51 (79.16%) Average number of large basis fcns per batch ... 190.91 (77.97%) Maximum spatial batch extension ... 17.93, 18.72, 17.51 au Average spatial batch extension ... 0.35, 0.39, 0.36 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8020 ( 0.0 sec) 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 ... 8020 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.17 (71.45%) Average number of basis functions per batch ... 254.50 (73.77%) Average number of large shells per batch ... 82.72 (80.97%) Average number of large basis fcns per batch ... 202.83 (79.70%) Maximum spatial batch extension ... 12.74, 15.26, 12.01 au Average spatial batch extension ... 0.50, 0.49, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10212 ( 0.0 sec) 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 ... 10212 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.09 (71.39%) Average number of basis functions per batch ... 252.36 (73.15%) Average number of large shells per batch ... 82.00 (80.32%) Average number of large basis fcns per batch ... 200.64 (79.50%) Maximum spatial batch extension ... 6.94, 9.21, 11.22 au Average spatial batch extension ... 0.32, 0.35, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18892 ( 0.0 sec) 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 ... 18892 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 99.80 (69.79%) Average number of basis functions per batch ... 246.30 (71.39%) Average number of large shells per batch ... 79.50 (79.66%) Average number of large basis fcns per batch ... 193.60 (78.60%) Maximum spatial batch extension ... 17.14, 17.88, 17.09 au Average spatial batch extension ... 0.38, 0.42, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.322 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 606 GEPOL Volume ... 1134.2026 GEPOL Surface-area ... 623.0239 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 -348.9585910382 0.000000000000 0.00288982 0.00004559 0.0058008 0.008257135 1 -348.9591530396 -0.000562001425 0.00346300 0.00007672 0.0052100 0.007459816 2 -348.9600668151 -0.000913775480 0.00633479 0.00012995 0.0041755 0.005968577 3 -348.9611156389 -0.001048823840 0.01137056 0.00020588 0.0025107 0.003581312 *** 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 -348.96170850 -0.0005928607 0.000052 0.000052 0.000287 0.000004 *** Restarting incremental Fock matrix formation *** 5 -348.96170864 -0.0000001356 0.000025 0.000097 0.000221 0.000003 6 -348.96170861 0.0000000279 0.000042 0.000063 0.000045 0.000001 7 -348.96170868 -0.0000000705 0.000006 0.000031 0.000016 0.000000 8 -348.96170867 0.0000000050 0.000010 0.000017 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84249 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84249 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.70 (66.22%) Average number of basis functions per batch ... 232.08 (67.27%) Average number of large shells per batch ... 73.87 (78.01%) Average number of large basis fcns per batch ... 178.39 (76.87%) Maximum spatial batch extension ... 16.38, 16.25, 14.62 au Average spatial batch extension ... 0.23, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000115496 Integrated number of electrons ... 65.999974839 Previous integrated no of electrons ... 66.000036218 Old exchange energy = -5.896859236 Eh New exchange energy = -5.896880618 Eh Exchange energy change after final integration = -0.000021382 Eh Total energy after final integration = -348.961845551 Eh Final COS-X integration done in = 4.226 sec Total Energy : -348.96184555 Eh -9495.73457 eV Last Energy change ... -4.8789e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 32 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.961845551069 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003454041 0.001597135 0.003609817 2 C : -0.002766186 -0.001950967 0.000287740 3 H : 0.000009114 -0.000245037 -0.000238861 4 H : -0.001179452 -0.000990057 -0.001015491 5 H : -0.000176060 0.000362697 -0.000304019 6 C : 0.000188037 0.001119037 -0.000335895 7 H : 0.000000118 -0.000073060 0.000044472 8 H : -0.000059334 -0.000363723 -0.000485052 9 H : 0.000014448 0.000406110 0.000169690 10 C : 0.000850742 -0.001453354 -0.002220469 11 C : 0.000411285 0.001188312 0.000935298 12 H : -0.000278062 -0.000145825 0.000036110 13 C : -0.001002207 0.000120536 -0.000016186 14 H : -0.000161991 0.000050868 0.000029768 15 C : -0.000087740 -0.000553767 -0.000530171 16 H : 0.000016540 0.000278691 0.000226036 17 C : 0.000906940 0.000603577 0.000804685 18 H : 0.000028874 -0.000266093 -0.000433787 19 C : -0.001050419 -0.000432405 -0.000020156 20 H : -0.000700641 0.000339200 -0.000044287 Difference to translation invariance: : -0.0015819542 -0.0004081239 0.0004992434 Norm of the cartesian gradient ... 0.0078031391 RMS gradient ... 0.0010073809 MAX gradient ... 0.0036098174 ------- TIMINGS ------- Total SCF gradient time ... 8.505 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.786 sec ( 9.2%) COSX gradient .... 4.283 sec ( 50.4%) XC gradient .... 2.326 sec ( 27.3%) CPCM gradient .... 0.448 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.435 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.961845551 Eh Current gradient norm .... 0.007803139 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 .... 0.992475907 Lowest eigenvalues of augmented Hessian: -0.000213577 0.006405856 0.008802912 0.012262982 0.017704014 Length of the computed step .... 0.123368322 The final length of the internal step .... 0.123368322 Converting the step to cartesian space: Initial RMS(Int)= 0.0127926990 Transforming coordinates: Iter 0: RMS(Cart)= 0.0230100050 RMS(Int)= 0.0128297122 Iter 1: RMS(Cart)= 0.0004506590 RMS(Int)= 0.0002162844 Iter 2: RMS(Cart)= 0.0000116939 RMS(Int)= 0.0000051723 Iter 3: RMS(Cart)= 0.0000003611 RMS(Int)= 0.0000001933 Iter 4: RMS(Cart)= 0.0000000104 RMS(Int)= 0.0000000045 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005838979 0.0000050000 NO RMS gradient 0.0007252246 0.0001000000 NO MAX gradient 0.0046149676 0.0003000000 NO RMS step 0.0127926990 0.0020000000 NO MAX step 0.0484408857 0.0040000000 NO ........................................................ Max(Bonds) 0.0034 Max(Angles) 0.89 Max(Dihed) 2.78 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,C 0) 1.4853 -0.004615 0.0034 1.4887 2. B(H 2,C 1) 1.0938 -0.000350 0.0008 1.0946 3. B(H 3,C 1) 1.1066 -0.000582 0.0004 1.1070 4. B(H 4,C 1) 1.0958 -0.000368 0.0007 1.0966 5. B(C 5,C 0) 1.4929 -0.000177 -0.0001 1.4928 6. B(H 6,C 5) 1.0968 0.000096 -0.0002 1.0967 7. B(H 7,C 5) 1.1085 0.000308 -0.0008 1.1077 8. B(H 8,C 5) 1.0940 -0.000334 0.0008 1.0948 9. B(C 9,C 0) 1.3844 -0.000226 -0.0015 1.3829 10. B(C 10,C 9) 1.4487 0.001712 -0.0007 1.4480 11. B(H 11,C 10) 1.0838 -0.000202 0.0003 1.0841 12. B(C 12,C 10) 1.3761 0.000681 -0.0004 1.3757 13. B(H 13,C 12) 1.0883 0.000050 -0.0000 1.0883 14. B(C 14,C 12) 1.3984 -0.000424 -0.0002 1.3982 15. B(H 15,C 14) 1.0833 0.000102 -0.0001 1.0832 16. B(C 16,C 14) 1.3975 -0.000568 0.0013 1.3988 17. B(H 17,C 16) 1.0885 0.000193 -0.0003 1.0882 18. B(C 18,C 16) 1.3752 -0.000694 -0.0002 1.3750 19. B(C 18,C 9) 1.4468 0.000834 0.0009 1.4477 20. B(H 19,C 18) 1.0841 -0.000155 0.0002 1.0843 21. A(C 5,C 0,C 9) 121.20 -0.000939 0.48 121.68 22. A(C 1,C 0,C 9) 122.28 0.002082 0.05 122.33 23. A(C 1,C 0,C 5) 114.97 -0.001229 0.45 115.43 24. A(H 3,C 1,H 4) 105.20 0.000318 -0.47 104.73 25. A(H 2,C 1,H 3) 106.08 0.001062 -0.47 105.60 26. A(H 2,C 1,H 4) 107.03 0.000039 -0.04 106.99 27. A(C 0,C 1,H 4) 110.96 0.000324 0.11 111.07 28. A(C 0,C 1,H 3) 113.12 -0.002468 0.89 114.01 29. A(C 0,C 1,H 2) 113.87 0.000816 -0.12 113.75 30. A(H 7,C 5,H 8) 105.62 -0.000204 -0.08 105.54 31. A(H 6,C 5,H 8) 106.47 0.000216 -0.01 106.46 32. A(C 0,C 5,H 8) 113.12 -0.000576 0.04 113.16 33. A(H 6,C 5,H 7) 105.53 -0.000265 -0.10 105.43 34. A(C 0,C 5,H 7) 114.41 0.000882 0.08 114.48 35. A(C 0,C 5,H 6) 111.06 -0.000074 0.05 111.11 36. A(C 10,C 9,C 18) 112.71 -0.000672 -0.01 112.70 37. A(C 0,C 9,C 18) 123.78 0.000367 -0.01 123.77 38. A(C 0,C 9,C 10) 123.50 0.000305 0.03 123.53 39. A(H 11,C 10,C 12) 118.11 0.000038 0.04 118.14 40. A(C 9,C 10,C 12) 122.89 -0.000150 0.02 122.91 41. A(C 9,C 10,H 11) 118.99 0.000112 -0.06 118.94 42. A(H 13,C 12,C 14) 119.25 -0.000127 -0.03 119.22 43. A(C 10,C 12,C 14) 122.30 0.000061 0.01 122.31 44. A(C 10,C 12,H 13) 118.45 0.000066 0.02 118.46 45. A(H 15,C 14,C 16) 121.99 0.000353 -0.07 121.92 46. A(C 12,C 14,C 16) 116.54 -0.000010 0.03 116.57 47. A(C 12,C 14,H 15) 121.42 -0.000345 0.04 121.45 48. A(H 17,C 16,C 18) 117.92 -0.000843 0.18 118.10 49. A(C 14,C 16,C 18) 122.48 0.000703 -0.11 122.37 50. A(C 14,C 16,H 17) 119.59 0.000141 -0.06 119.52 51. A(C 9,C 18,C 16) 122.83 0.000068 0.05 122.89 52. A(C 16,C 18,H 19) 117.66 -0.000719 0.14 117.80 53. A(C 9,C 18,H 19) 119.50 0.000651 -0.19 119.31 54. D(H 4,C 1,C 0,C 9) 158.58 0.000832 -1.55 157.02 55. D(H 4,C 1,C 0,C 5) -35.44 0.000281 1.69 -33.75 56. D(H 2,C 1,C 0,C 9) 37.75 -0.000040 -1.51 36.24 57. D(H 2,C 1,C 0,C 5) -156.26 -0.000591 1.73 -154.53 58. D(H 3,C 1,C 0,C 5) 82.52 -0.000721 1.77 84.29 59. D(H 3,C 1,C 0,C 9) -83.46 -0.000170 -1.47 -84.93 60. D(H 6,C 5,C 0,C 1) 36.94 0.000188 -2.26 34.69 61. D(H 8,C 5,C 0,C 1) 156.60 0.000019 -2.21 154.39 62. D(H 8,C 5,C 0,C 9) -37.25 -0.000061 0.75 -36.50 63. D(H 7,C 5,C 0,C 1) -82.38 -0.000028 -2.22 -84.60 64. D(H 7,C 5,C 0,C 9) 83.77 -0.000108 0.74 84.51 65. D(H 6,C 5,C 0,C 9) -156.91 0.000108 0.70 -156.20 66. D(C 18,C 9,C 0,C 1) 172.05 -0.000062 0.64 172.70 67. D(C 10,C 9,C 0,C 5) -172.54 0.000470 -2.45 -174.99 68. D(C 10,C 9,C 0,C 1) -7.41 -0.000117 0.97 -6.44 69. D(C 18,C 9,C 0,C 5) 6.93 0.000525 -2.78 4.15 70. D(C 12,C 10,C 9,C 18) 5.18 -0.000028 0.24 5.42 71. D(C 12,C 10,C 9,C 0) -175.30 0.000026 -0.11 -175.42 72. D(H 11,C 10,C 9,C 18) -175.85 -0.000057 0.35 -175.51 73. D(H 11,C 10,C 9,C 0) 3.67 -0.000003 -0.01 3.66 74. D(C 14,C 12,C 10,H 11) 179.03 0.000026 -0.19 178.84 75. D(C 14,C 12,C 10,C 9) -2.00 -0.000001 -0.09 -2.09 76. D(H 13,C 12,C 10,H 11) -0.06 0.000041 -0.22 -0.28 77. D(H 13,C 12,C 10,C 9) 178.92 0.000014 -0.12 178.80 78. D(C 16,C 14,C 12,H 13) 177.34 -0.000026 -0.03 177.30 79. D(C 16,C 14,C 12,C 10) -1.74 -0.000013 -0.06 -1.81 80. D(H 15,C 14,C 12,H 13) -0.06 0.000007 0.03 -0.02 81. D(H 15,C 14,C 12,C 10) -179.14 0.000020 0.00 -179.13 82. D(C 18,C 16,C 14,C 12) 1.85 0.000040 0.05 1.89 83. D(H 17,C 16,C 14,H 15) 0.15 0.000010 -0.04 0.11 84. D(H 17,C 16,C 14,C 12) -177.23 0.000064 0.03 -177.20 85. D(C 18,C 16,C 14,H 15) 179.23 -0.000014 -0.02 179.20 86. D(H 19,C 18,C 16,H 17) 0.78 0.000051 0.08 0.86 87. D(C 9,C 18,C 16,H 17) -179.12 -0.000026 0.13 -178.98 88. D(C 9,C 18,C 16,C 14) 1.79 -0.000011 0.12 1.91 89. D(H 19,C 18,C 9,C 10) 175.02 -0.000050 -0.21 174.82 90. D(H 19,C 18,C 9,C 0) -4.49 -0.000103 0.12 -4.37 91. D(H 19,C 18,C 16,C 14) -178.31 0.000067 0.07 -178.24 92. D(C 16,C 18,C 9,C 10) -5.08 0.000028 -0.26 -5.34 93. D(C 16,C 18,C 9,C 0) 175.41 -0.000026 0.07 175.48 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.220209 0.660699 -0.797357 C 1.094123 1.074616 -0.233978 H 1.042620 1.405545 0.808139 H 1.580113 1.902346 -0.785525 H 1.816957 0.250961 -0.273306 C -0.152457 -0.313796 -1.926216 H 0.682122 -1.013026 -1.794881 H 0.002770 0.146772 -2.921566 H -1.056165 -0.924103 -2.023116 C -1.399396 1.301525 -0.463682 C -1.491199 2.330088 0.551340 H -0.584618 2.664586 1.042787 C -2.684870 2.894233 0.937827 H -2.672194 3.648278 1.722400 C -3.902744 2.545189 0.346303 H -4.832941 3.008452 0.652119 C -3.848130 1.613402 -0.695538 H -4.761797 1.341831 -1.220503 C -2.670420 1.031710 -1.101910 H -2.709235 0.340632 -1.936556 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.416134 1.248540 -1.506787 1 C 6.0000 0 12.011 2.067592 2.030730 -0.442155 2 H 1.0000 0 1.008 1.970266 2.656096 1.527161 3 H 1.0000 0 1.008 2.985982 3.594913 -1.484428 4 H 1.0000 0 1.008 3.433550 0.474248 -0.516473 5 C 6.0000 0 12.011 -0.288103 -0.592988 -3.640021 6 H 1.0000 0 1.008 1.289025 -1.914342 -3.391833 7 H 1.0000 0 1.008 0.005235 0.277359 -5.520959 8 H 1.0000 0 1.008 -1.995863 -1.746301 -3.823136 9 C 6.0000 0 12.011 -2.644476 2.459525 -0.876232 10 C 6.0000 0 12.011 -2.817958 4.403228 1.041882 11 H 1.0000 0 1.008 -1.104768 5.035337 1.970581 12 C 6.0000 0 12.011 -5.073669 5.469308 1.772237 13 H 1.0000 0 1.008 -5.049715 6.894247 3.254864 14 C 6.0000 0 12.011 -7.375117 4.809710 0.654418 15 H 1.0000 0 1.008 -9.132934 5.685151 1.232326 16 C 6.0000 0 12.011 -7.271911 3.048889 -1.314376 17 H 1.0000 0 1.008 -8.998493 2.535693 -2.306416 18 C 6.0000 0 12.011 -5.046363 1.949649 -2.082309 19 H 1.0000 0 1.008 -5.119711 0.643701 -3.659561 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.488687321869 0.00000000 0.00000000 H 2 1 0 1.094612121322 113.75392525 0.00000000 H 2 1 3 1.107035873995 114.01218720 238.82086296 H 2 1 3 1.096559449479 111.07334948 120.78120104 C 1 2 3 1.492833971947 115.31549315 205.43883601 H 6 1 2 1.096674658748 111.11166257 34.62444015 H 6 1 2 1.107673079848 114.48400670 275.33455831 H 6 1 2 1.094783927441 113.16449452 154.33201534 C 1 2 3 1.382924614687 122.18533888 36.27666880 C 10 1 2 1.447977647738 123.52908170 353.54604769 H 11 10 1 1.084111364666 118.94223151 3.67512317 C 11 10 1 1.375675368344 122.90547328 184.60619836 H 13 11 10 1.088254614362 118.46255327 178.79777606 C 13 11 10 1.398194979130 122.31427824 357.91617675 H 15 13 11 1.083237257648 121.45126494 180.86589669 C 15 13 11 1.398800040088 116.57612402 358.18990617 H 17 15 13 1.088176468409 119.52332324 182.80492604 C 17 15 13 1.374956037554 122.37031873 1.89342476 H 19 17 15 1.084310512780 117.80581395 181.76445543 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.813211337374 0.00000000 0.00000000 H 2 1 0 2.068517132169 113.75392525 0.00000000 H 2 1 3 2.091994622277 114.01218720 238.82086296 H 2 1 3 2.072197049078 111.07334948 120.78120104 C 1 2 3 2.821047370395 115.31549315 205.43883601 H 6 1 2 2.072414763046 111.11166257 34.62444015 H 6 1 2 2.093198766829 114.48400670 275.33455831 H 6 1 2 2.068841798681 113.16449452 154.33201534 C 1 2 3 2.613348785618 122.18533888 36.27666880 C 10 1 2 2.736281202265 123.52908170 353.54604769 H 11 10 1 2.048673577890 118.94223151 3.67512317 C 11 10 1 2.599649695351 122.90547328 184.60619836 H 13 11 10 2.056503185120 118.46255327 178.79777606 C 13 11 10 2.642205592379 122.31427824 357.91617675 H 15 13 11 2.047021755015 121.45126494 180.86589669 C 15 13 11 2.643348991885 116.57612402 358.18990617 H 17 15 13 2.056355510671 119.52332324 182.80492604 C 17 15 13 2.598290357159 122.37031873 1.89342476 H 19 17 15 2.049049913285 117.80581395 181.76445543 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.747e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21663 ( 0.0 sec) 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 ... 21663 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.36 (69.48%) Average number of basis functions per batch ... 245.13 (71.05%) Average number of large shells per batch ... 78.47 (78.98%) Average number of large basis fcns per batch ... 190.73 (77.81%) Maximum spatial batch extension ... 17.93, 18.69, 17.64 au Average spatial batch extension ... 0.35, 0.37, 0.35 au Time for grid setup = 0.091 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8025 ( 0.0 sec) 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 ... 8025 Total number of batches ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.72 (71.13%) Average number of basis functions per batch ... 252.17 (73.09%) Average number of large shells per batch ... 82.39 (80.99%) Average number of large basis fcns per batch ... 201.83 (80.04%) Maximum spatial batch extension ... 6.25, 7.47, 9.24 au Average spatial batch extension ... 0.36, 0.36, 0.35 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10216 ( 0.0 sec) 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 ... 10216 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.36 (71.58%) Average number of basis functions per batch ... 252.36 (73.15%) Average number of large shells per batch ... 82.36 (80.46%) Average number of large basis fcns per batch ... 201.73 (79.94%) Maximum spatial batch extension ... 6.94, 9.21, 11.22 au Average spatial batch extension ... 0.32, 0.34, 0.34 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18888 ( 0.0 sec) 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 ... 18888 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.10 (70.00%) Average number of basis functions per batch ... 246.80 (71.54%) Average number of large shells per batch ... 79.38 (79.30%) Average number of large basis fcns per batch ... 193.33 (78.33%) Maximum spatial batch extension ... 17.12, 17.85, 17.06 au Average spatial batch extension ... 0.37, 0.41, 0.37 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 = 0.323 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 604 GEPOL Volume ... 1134.4708 GEPOL Surface-area ... 623.0120 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 -348.9610635781 0.000000000000 0.00063437 0.00001433 0.0022537 0.004034468 1 -348.9611944812 -0.000130903125 0.00182898 0.00002938 0.0020272 0.003643782 2 -348.9614070102 -0.000212529035 0.00315490 0.00004811 0.0016224 0.002917385 3 -348.9616510982 -0.000244087985 0.00530384 0.00007426 0.0009740 0.001749287 *** 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 -348.96178866 -0.0001375583 0.000047 0.000047 0.000096 0.000001 *** Restarting incremental Fock matrix formation *** 5 -348.96178870 -0.0000000474 0.000012 0.000054 0.000057 0.000001 6 -348.96178870 -0.0000000005 0.000024 0.000041 0.000007 0.000000 7 -348.96178871 -0.0000000006 0.000003 0.000014 0.000005 0.000000 8 -348.96178870 0.0000000076 0.000003 0.000008 0.000003 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84249 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84249 Total number of batches ... 1327 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.77 (66.27%) Average number of basis functions per batch ... 232.37 (67.35%) Average number of large shells per batch ... 73.63 (77.70%) Average number of large basis fcns per batch ... 177.61 (76.43%) Maximum spatial batch extension ... 16.38, 17.03, 14.60 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000173232 Integrated number of electrons ... 65.999981041 Previous integrated no of electrons ... 65.999498055 Old exchange energy = -5.896667013 Eh New exchange energy = -5.896689503 Eh Exchange energy change after final integration = -0.000022490 Eh Total energy after final integration = -348.961984421 Eh Final COS-X integration done in = 4.270 sec Total Energy : -348.96198442 Eh -9495.73835 eV Last Energy change ... -1.5773e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 32 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.961984420822 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000767219 0.001800912 0.001892401 2 C : -0.002654175 -0.001411106 0.000125732 3 H : 0.000087591 0.000290618 -0.000013641 4 H : 0.000170543 -0.000783804 -0.000301273 5 H : 0.000419362 0.000500267 -0.000445168 6 C : 0.000411534 0.000422368 0.000133507 7 H : -0.000043423 -0.000126555 -0.000264698 8 H : -0.000031396 -0.000390216 -0.000122802 9 H : 0.000009224 0.000111342 -0.000022415 10 C : 0.001481211 -0.002014847 -0.001047041 11 C : -0.000073739 0.000622637 0.000643954 12 H : 0.000047369 -0.000136342 0.000008735 13 C : -0.000914207 0.000001880 -0.000101533 14 H : -0.000201788 0.000011439 0.000016252 15 C : 0.000289289 0.000128355 0.000235697 16 H : 0.000045378 0.000208637 0.000157924 17 C : 0.000489885 -0.000204536 -0.000275133 18 H : 0.000052545 -0.000158405 -0.000187096 19 C : -0.001299555 0.000529413 -0.000023051 20 H : -0.000531109 0.000266481 -0.000064498 Difference to translation invariance: : -0.0014782408 -0.0003314617 0.0003458518 Norm of the cartesian gradient ... 0.0055308021 RMS gradient ... 0.0007140235 MAX gradient ... 0.0026541748 ------- TIMINGS ------- Total SCF gradient time ... 8.539 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.141 sec ( 1.7%) RI-J Coulomb gradient .... 0.791 sec ( 9.3%) COSX gradient .... 4.322 sec ( 50.6%) XC gradient .... 2.360 sec ( 27.6%) CPCM gradient .... 0.448 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.436 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.961984421 Eh Current gradient norm .... 0.005530802 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 .... 0.998487908 Lowest eigenvalues of augmented Hessian: -0.000068785 0.006041303 0.008917475 0.014013787 0.018089418 Length of the computed step .... 0.055055032 The final length of the internal step .... 0.055055032 Converting the step to cartesian space: Initial RMS(Int)= 0.0057089409 Transforming coordinates: Iter 0: RMS(Cart)= 0.0170016071 RMS(Int)= 0.0057023884 Iter 1: RMS(Cart)= 0.0001485249 RMS(Int)= 0.0000790559 Iter 2: RMS(Cart)= 0.0000022590 RMS(Int)= 0.0000008394 Iter 3: RMS(Cart)= 0.0000000441 RMS(Int)= 0.0000000275 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001388698 0.0000050000 NO RMS gradient 0.0004236089 0.0001000000 NO MAX gradient 0.0020960751 0.0003000000 NO RMS step 0.0057089409 0.0020000000 NO MAX step 0.0302249509 0.0040000000 NO ........................................................ Max(Bonds) 0.0029 Max(Angles) 0.36 Max(Dihed) 1.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4887 -0.002096 0.0029 1.4916 2. B(H 2,C 1) 1.0946 0.000031 0.0002 1.0948 3. B(H 3,C 1) 1.1070 -0.000245 0.0003 1.1073 4. B(H 4,C 1) 1.0966 -0.000077 0.0003 1.0969 5. B(C 5,C 0) 1.4928 0.000225 -0.0001 1.4927 6. B(H 6,C 5) 1.0967 0.000064 -0.0001 1.0966 7. B(H 7,C 5) 1.1077 -0.000027 -0.0004 1.1073 8. B(H 8,C 5) 1.0948 -0.000140 0.0006 1.0954 9. B(C 9,C 0) 1.3829 -0.000643 0.0007 1.3836 10. B(C 10,C 9) 1.4480 0.001053 -0.0012 1.4468 11. B(H 11,C 10) 1.0841 0.000058 -0.0000 1.0841 12. B(C 12,C 10) 1.3757 0.000451 -0.0006 1.3751 13. B(H 13,C 12) 1.0883 0.000015 -0.0000 1.0882 14. B(C 14,C 12) 1.3982 -0.000663 0.0005 1.3987 15. B(H 15,C 14) 1.0832 0.000033 -0.0001 1.0831 16. B(C 16,C 14) 1.3988 0.000218 0.0005 1.3993 17. B(H 17,C 16) 1.0882 0.000029 -0.0002 1.0880 18. B(C 18,C 16) 1.3750 -0.000663 0.0005 1.3754 19. B(C 18,C 9) 1.4476 0.001065 -0.0006 1.4471 20. B(H 19,C 18) 1.0843 -0.000101 0.0003 1.0846 21. A(C 5,C 0,C 9) 121.58 0.000298 0.13 121.70 22. A(C 1,C 0,C 9) 122.19 0.000716 -0.15 122.03 23. A(C 1,C 0,C 5) 115.32 -0.001032 0.22 115.53 24. A(H 3,C 1,H 4) 104.74 -0.000776 -0.01 104.73 25. A(H 2,C 1,H 3) 105.60 0.000046 -0.16 105.44 26. A(H 2,C 1,H 4) 106.99 -0.000004 0.02 107.01 27. A(C 0,C 1,H 4) 111.07 0.000580 -0.09 110.98 28. A(C 0,C 1,H 3) 114.01 -0.000479 0.36 114.38 29. A(C 0,C 1,H 2) 113.75 0.000532 -0.14 113.61 30. A(H 7,C 5,H 8) 105.54 -0.000219 0.02 105.56 31. A(H 6,C 5,H 8) 106.46 -0.000081 0.00 106.46 32. A(C 0,C 5,H 8) 113.16 -0.000182 0.08 113.25 33. A(H 6,C 5,H 7) 105.43 -0.000401 0.02 105.45 34. A(C 0,C 5,H 7) 114.48 0.000522 -0.11 114.37 35. A(C 0,C 5,H 6) 111.11 0.000290 -0.02 111.09 36. A(C 10,C 9,C 18) 112.69 -0.000716 0.06 112.75 37. A(C 0,C 9,C 18) 123.77 0.001201 -0.22 123.55 38. A(C 0,C 9,C 10) 123.53 -0.000486 0.16 123.69 39. A(H 11,C 10,C 12) 118.15 0.000091 -0.01 118.14 40. A(C 9,C 10,C 12) 122.91 0.000109 -0.00 122.90 41. A(C 9,C 10,H 11) 118.94 -0.000200 0.01 118.96 42. A(H 13,C 12,C 14) 119.22 -0.000181 0.02 119.24 43. A(C 10,C 12,C 14) 122.31 0.000082 -0.00 122.31 44. A(C 10,C 12,H 13) 118.46 0.000098 -0.02 118.44 45. A(H 15,C 14,C 16) 121.92 0.000254 -0.07 121.84 46. A(C 12,C 14,C 16) 116.58 0.000042 0.00 116.58 47. A(C 12,C 14,H 15) 121.45 -0.000298 0.07 121.52 48. A(H 17,C 16,C 18) 118.10 -0.000415 0.13 118.23 49. A(C 14,C 16,C 18) 122.37 0.000261 -0.07 122.30 50. A(C 14,C 16,H 17) 119.52 0.000154 -0.06 119.46 51. A(C 9,C 18,C 16) 122.88 0.000216 -0.00 122.88 52. A(C 16,C 18,H 19) 117.81 -0.000616 0.16 117.96 53. A(C 9,C 18,H 19) 119.31 0.000400 -0.16 119.16 54. D(H 4,C 1,C 0,C 9) 157.06 0.000501 -0.61 156.45 55. D(H 4,C 1,C 0,C 5) -33.78 0.000415 0.51 -33.27 56. D(H 2,C 1,C 0,C 9) 36.28 -0.000302 -0.47 35.81 57. D(H 2,C 1,C 0,C 5) -154.56 -0.000388 0.64 -153.92 58. D(H 3,C 1,C 0,C 5) 84.26 -0.000493 0.68 84.94 59. D(H 3,C 1,C 0,C 9) -84.90 -0.000407 -0.43 -85.33 60. D(H 6,C 5,C 0,C 1) 34.62 0.000029 -0.60 34.02 61. D(H 8,C 5,C 0,C 1) 154.33 0.000006 -0.55 153.78 62. D(H 8,C 5,C 0,C 9) -36.43 -0.000028 0.49 -35.94 63. D(H 7,C 5,C 0,C 1) -84.67 -0.000027 -0.54 -85.21 64. D(H 7,C 5,C 0,C 9) 84.57 -0.000062 0.50 85.07 65. D(H 6,C 5,C 0,C 9) -156.14 -0.000005 0.44 -155.70 66. D(C 18,C 9,C 0,C 1) 172.65 -0.000347 1.73 174.38 67. D(C 10,C 9,C 0,C 5) -174.95 -0.000020 0.23 -174.72 68. D(C 10,C 9,C 0,C 1) -6.45 -0.000248 1.45 -5.00 69. D(C 18,C 9,C 0,C 5) 4.16 -0.000119 0.50 4.66 70. D(C 12,C 10,C 9,C 18) 5.41 0.000042 -0.10 5.31 71. D(C 12,C 10,C 9,C 0) -175.39 -0.000032 0.19 -175.20 72. D(H 11,C 10,C 9,C 18) -175.52 0.000024 -0.02 -175.54 73. D(H 11,C 10,C 9,C 0) 3.68 -0.000050 0.28 3.95 74. D(C 14,C 12,C 10,H 11) 178.84 -0.000011 -0.08 178.76 75. D(C 14,C 12,C 10,C 9) -2.08 -0.000031 0.00 -2.08 76. D(H 13,C 12,C 10,H 11) -0.28 0.000004 -0.08 -0.35 77. D(H 13,C 12,C 10,C 9) 178.80 -0.000016 0.01 178.81 78. D(C 16,C 14,C 12,H 13) 177.30 -0.000044 0.06 177.36 79. D(C 16,C 14,C 12,C 10) -1.81 -0.000032 0.06 -1.75 80. D(H 15,C 14,C 12,H 13) -0.02 -0.000005 -0.02 -0.04 81. D(H 15,C 14,C 12,C 10) -179.13 0.000008 -0.02 -179.15 82. D(C 18,C 16,C 14,C 12) 1.89 0.000033 -0.04 1.86 83. D(H 17,C 16,C 14,H 15) 0.12 -0.000017 0.00 0.12 84. D(H 17,C 16,C 14,C 12) -177.20 0.000038 -0.08 -177.27 85. D(C 18,C 16,C 14,H 15) 179.20 -0.000022 0.04 179.25 86. D(H 19,C 18,C 16,H 17) 0.87 0.000078 -0.19 0.68 87. D(C 9,C 18,C 16,H 17) -178.98 0.000043 -0.02 -179.00 88. D(C 9,C 18,C 16,C 14) 1.92 0.000043 -0.06 1.86 89. D(H 19,C 18,C 9,C 10) 174.83 -0.000084 0.30 175.13 90. D(H 19,C 18,C 9,C 0) -4.37 0.000005 0.02 -4.35 91. D(H 19,C 18,C 16,C 14) -178.24 0.000078 -0.23 -178.46 92. D(C 16,C 18,C 9,C 10) -5.33 -0.000051 0.13 -5.20 93. D(C 16,C 18,C 9,C 0) 175.48 0.000039 -0.15 175.33 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.219844 0.667679 -0.807451 C 1.093915 1.068490 -0.225761 H 1.031416 1.388978 0.819245 H 1.595727 1.898955 -0.759339 H 1.810281 0.238764 -0.264622 C -0.153302 -0.307316 -1.935767 H 0.677422 -1.010363 -1.801381 H 0.008337 0.153921 -2.929374 H -1.059847 -0.913674 -2.037249 C -1.398243 1.309101 -0.469371 C -1.489094 2.340737 0.540954 H -0.581300 2.682898 1.024758 C -2.682748 2.900505 0.931825 H -2.668788 3.658044 1.712955 C -3.902820 2.542825 0.348768 H -4.834071 3.001941 0.657289 C -3.849990 1.605413 -0.688716 H -4.766063 1.326825 -1.205382 C -2.670816 1.027827 -1.098235 H -2.707842 0.328390 -1.926366 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.415445 1.261730 -1.525861 1 C 6.0000 0 12.011 2.067200 2.019154 -0.426626 2 H 1.0000 0 1.008 1.949094 2.624788 1.548148 3 H 1.0000 0 1.008 3.015486 3.588506 -1.434943 4 H 1.0000 0 1.008 3.420935 0.451198 -0.500064 5 C 6.0000 0 12.011 -0.289699 -0.580742 -3.658070 6 H 1.0000 0 1.008 1.280142 -1.909309 -3.404116 7 H 1.0000 0 1.008 0.015754 0.290869 -5.535715 8 H 1.0000 0 1.008 -2.002820 -1.726594 -3.849842 9 C 6.0000 0 12.011 -2.642296 2.473842 -0.886982 10 C 6.0000 0 12.011 -2.813980 4.423353 1.022254 11 H 1.0000 0 1.008 -1.098498 5.069942 1.936512 12 C 6.0000 0 12.011 -5.069658 5.481160 1.760895 13 H 1.0000 0 1.008 -5.043278 6.912700 3.237016 14 C 6.0000 0 12.011 -7.375262 4.805243 0.659076 15 H 1.0000 0 1.008 -9.135070 5.672846 1.242096 16 C 6.0000 0 12.011 -7.275426 3.033791 -1.301484 17 H 1.0000 0 1.008 -9.006554 2.507336 -2.277842 18 C 6.0000 0 12.011 -5.047110 1.942311 -2.075363 19 H 1.0000 0 1.008 -5.117080 0.620568 -3.640305 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.491635558339 0.00000000 0.00000000 H 2 1 0 1.094830894174 113.61572371 0.00000000 H 2 1 3 1.107336198200 114.37714926 238.85794781 H 2 1 3 1.096875767705 110.98584966 120.64118369 C 1 2 3 1.492695727190 115.53253615 206.08315394 H 6 1 2 1.096557029242 111.09485809 34.00776691 H 6 1 2 1.107303441034 114.37521099 274.77762713 H 6 1 2 1.095350342564 113.24846001 153.76696072 C 1 2 3 1.383597812277 122.02372717 35.80946538 C 10 1 2 1.446818397343 123.68789490 354.96711352 H 11 10 1 1.084080277199 118.95415953 3.94020343 C 11 10 1 1.375110738744 122.90562411 184.78388480 H 13 11 10 1.088220221519 118.44215554 178.80858872 C 13 11 10 1.398738187168 122.31558102 357.92033092 H 15 13 11 1.083143498160 121.52163653 180.85162321 C 15 13 11 1.399251214957 116.58038708 358.25587222 H 17 15 13 1.088001097887 119.46233251 182.72089963 C 17 15 13 1.375413874273 122.30756949 1.85528190 H 19 17 15 1.084612242830 117.96116653 181.53009588 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.818782696879 0.00000000 0.00000000 H 2 1 0 2.068930552945 113.61572371 0.00000000 H 2 1 3 2.092562152775 114.37714926 238.85794781 H 2 1 3 2.072794803897 110.98584966 120.64118369 C 1 2 3 2.820786125663 115.53253615 206.08315394 H 6 1 2 2.072192475494 111.09485809 34.00776691 H 6 1 2 2.092500250704 114.37521099 274.77762713 H 6 1 2 2.069912168142 113.24846001 153.76696072 C 1 2 3 2.614620944697 122.02372717 35.80946538 C 10 1 2 2.734090536496 123.68789490 354.96711352 H 11 10 1 2.048614831092 118.95415953 3.94020343 C 11 10 1 2.598582700041 122.90562411 184.78388480 H 13 11 10 2.056438192066 118.44215554 178.80858872 C 13 11 10 2.643232106806 122.31558102 357.92033092 H 15 13 11 2.046844575260 121.52163653 180.85162321 C 15 13 11 2.644201588825 116.58038708 358.25587222 H 17 15 13 2.056024108413 119.46233251 182.72089963 C 17 15 13 2.599155543171 122.30756949 1.85528190 H 19 17 15 2.049620100447 117.96116653 181.53009588 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.693e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21670 ( 0.0 sec) 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 ... 21670 Total number of batches ... 347 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 99.18 (69.36%) Average number of basis functions per batch ... 244.51 (70.87%) Average number of large shells per batch ... 78.38 (79.03%) Average number of large basis fcns per batch ... 190.38 (77.86%) Maximum spatial batch extension ... 17.93, 18.68, 17.44 au Average spatial batch extension ... 0.36, 0.39, 0.35 au Time for grid setup = 0.087 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8021 ( 0.0 sec) 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 ... 8021 Total number of batches ... 136 Average number of points per batch ... 58 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.50 (70.98%) Average number of basis functions per batch ... 251.72 (72.96%) Average number of large shells per batch ... 81.17 (79.97%) Average number of large basis fcns per batch ... 198.28 (78.77%) Maximum spatial batch extension ... 11.06, 12.66, 13.75 au Average spatial batch extension ... 0.37, 0.39, 0.37 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10217 ( 0.0 sec) 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 ... 10217 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.50 (71.68%) Average number of basis functions per batch ... 253.41 (73.45%) Average number of large shells per batch ... 82.14 (80.13%) Average number of large basis fcns per batch ... 200.95 (79.30%) Maximum spatial batch extension ... 7.41, 8.56, 9.97 au Average spatial batch extension ... 0.31, 0.34, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18892 ( 0.0 sec) 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 ... 18892 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.08 (69.98%) Average number of basis functions per batch ... 246.62 (71.49%) Average number of large shells per batch ... 79.23 (79.17%) Average number of large basis fcns per batch ... 193.12 (78.31%) Maximum spatial batch extension ... 17.10, 17.85, 16.35 au Average spatial batch extension ... 0.38, 0.42, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.307 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 607 GEPOL Volume ... 1135.2180 GEPOL Surface-area ... 623.4806 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 -348.9615303555 0.000000000000 0.00046072 0.00001154 0.0012538 0.002471629 1 -348.9615809358 -0.000050580336 0.00093056 0.00002309 0.0011373 0.002231823 2 -348.9616630459 -0.000082110052 0.00155016 0.00003729 0.0009174 0.001789071 3 -348.9617576705 -0.000094624661 0.00252812 0.00005684 0.0005528 0.001073708 *** 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 -348.96181113 -0.0000534575 0.000017 0.000017 0.000033 0.000001 *** Restarting incremental Fock matrix formation *** 5 -348.96181113 0.0000000003 0.000004 0.000033 0.000014 0.000000 6 -348.96181112 0.0000000046 0.000011 0.000027 0.000007 0.000000 **** Energy 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84235 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84235 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.69 (66.22%) Average number of basis functions per batch ... 231.92 (67.22%) Average number of large shells per batch ... 73.84 (77.98%) Average number of large basis fcns per batch ... 178.23 (76.85%) Maximum spatial batch extension ... 17.10, 17.01, 14.08 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000201280 Integrated number of electrons ... 65.999966898 Previous integrated no of electrons ... 65.999221595 Old exchange energy = -5.896493105 Eh New exchange energy = -5.896515500 Eh Exchange energy change after final integration = -0.000022395 Eh Total energy after final integration = -348.962034806 Eh Final COS-X integration done in = 4.250 sec Total Energy : -348.96203481 Eh -9495.73972 eV Last Energy change ... -8.4449e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 -348.962034806052 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000195707 0.000650137 0.000351574 2 C : -0.001715811 -0.001004675 0.000804323 3 H : 0.000182786 0.000419804 -0.000015690 4 H : 0.000541223 -0.000523651 -0.000083797 5 H : 0.000520147 0.000351401 -0.000419657 6 C : 0.000403562 0.000358603 -0.000036984 7 H : -0.000103301 -0.000048964 -0.000245700 8 H : -0.000018051 -0.000275178 0.000045713 9 H : -0.000353673 -0.000062844 -0.000127463 10 C : 0.001016353 -0.000602855 -0.000223716 11 C : -0.000640575 0.000532583 0.000304436 12 H : -0.000035760 -0.000107152 -0.000029773 13 C : 0.000042498 -0.000140117 -0.000048792 14 H : -0.000138032 -0.000027055 0.000023464 15 C : -0.000137975 0.000246125 0.000279714 16 H : 0.000021380 0.000097363 0.000063074 17 C : -0.000155137 -0.000241120 -0.000398886 18 H : 0.000042050 0.000002451 -0.000074002 19 C : -0.000505016 0.000151949 0.000265398 20 H : -0.000177557 -0.000062815 -0.000160841 Difference to translation invariance: : -0.0014065968 -0.0002860093 0.0002723964 Norm of the cartesian gradient ... 0.0032015529 RMS gradient ... 0.0004133187 MAX gradient ... 0.0017158111 ------- TIMINGS ------- Total SCF gradient time ... 8.544 sec One electron gradient .... 0.086 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.787 sec ( 9.2%) COSX gradient .... 4.315 sec ( 50.5%) XC gradient .... 2.377 sec ( 27.8%) CPCM gradient .... 0.448 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.436 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962034806 Eh Current gradient norm .... 0.003201553 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 .... 0.999853261 Lowest eigenvalues of augmented Hessian: -0.000020909 0.006311732 0.009543330 0.015778736 0.019452681 Length of the computed step .... 0.017133112 The final length of the internal step .... 0.017133112 Converting the step to cartesian space: Initial RMS(Int)= 0.0017766210 Transforming coordinates: Iter 0: RMS(Cart)= 0.0055084136 RMS(Int)= 0.0017742273 Iter 1: RMS(Cart)= 0.0000122221 RMS(Int)= 0.0000073853 Iter 2: RMS(Cart)= 0.0000000503 RMS(Int)= 0.0000000264 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000503852 0.0000050000 NO RMS gradient 0.0002289118 0.0001000000 NO MAX gradient 0.0009137441 0.0003000000 NO RMS step 0.0017766210 0.0020000000 YES MAX step 0.0060700349 0.0040000000 NO ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.18 Max(Dihed) 0.35 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4916 -0.000240 0.0007 1.4924 2. B(H 2,C 1) 1.0948 0.000065 -0.0001 1.0947 3. B(H 3,C 1) 1.1073 -0.000003 0.0001 1.1074 4. B(H 4,C 1) 1.0969 0.000096 -0.0001 1.0968 5. B(C 5,C 0) 1.4927 0.000293 -0.0005 1.4922 6. B(H 6,C 5) 1.0966 -0.000029 0.0000 1.0966 7. B(H 7,C 5) 1.1073 -0.000135 0.0002 1.1075 8. B(H 8,C 5) 1.0954 0.000270 -0.0003 1.0950 9. B(C 9,C 0) 1.3836 -0.000135 0.0010 1.3846 10. B(C 10,C 9) 1.4468 0.000501 -0.0009 1.4459 11. B(H 11,C 10) 1.0841 -0.000023 0.0000 1.0841 12. B(C 12,C 10) 1.3751 -0.000076 -0.0001 1.3750 13. B(H 13,C 12) 1.0882 -0.000006 -0.0000 1.0882 14. B(C 14,C 12) 1.3987 -0.000086 0.0003 1.3990 15. B(H 15,C 14) 1.0831 -0.000018 0.0000 1.0831 16. B(C 16,C 14) 1.3993 0.000356 -0.0003 1.3989 17. B(H 17,C 16) 1.0880 -0.000055 0.0000 1.0880 18. B(C 18,C 16) 1.3754 -0.000065 0.0003 1.3757 19. B(C 18,C 9) 1.4471 0.000516 -0.0008 1.4463 20. B(H 19,C 18) 1.0846 0.000170 -0.0002 1.0844 21. A(C 5,C 0,C 9) 121.70 -0.000241 0.03 121.73 22. A(C 1,C 0,C 9) 122.02 0.000646 -0.15 121.87 23. A(C 1,C 0,C 5) 115.53 -0.000404 0.10 115.63 24. A(H 3,C 1,H 4) 104.73 -0.000914 0.18 104.91 25. A(H 2,C 1,H 3) 105.44 -0.000316 0.03 105.48 26. A(H 2,C 1,H 4) 107.01 -0.000019 0.00 107.01 27. A(C 0,C 1,H 4) 110.99 0.000451 -0.11 110.88 28. A(C 0,C 1,H 3) 114.38 0.000125 0.02 114.39 29. A(C 0,C 1,H 2) 113.62 0.000528 -0.11 113.51 30. A(H 7,C 5,H 8) 105.56 -0.000152 0.06 105.62 31. A(H 6,C 5,H 8) 106.46 -0.000043 -0.00 106.46 32. A(C 0,C 5,H 8) 113.25 -0.000090 0.04 113.29 33. A(H 6,C 5,H 7) 105.45 -0.000298 0.08 105.53 34. A(C 0,C 5,H 7) 114.38 0.000247 -0.08 114.29 35. A(C 0,C 5,H 6) 111.09 0.000286 -0.07 111.02 36. A(C 10,C 9,C 18) 112.76 -0.000418 0.09 112.85 37. A(C 0,C 9,C 18) 123.55 -0.000076 -0.05 123.50 38. A(C 0,C 9,C 10) 123.69 0.000494 -0.04 123.65 39. A(H 11,C 10,C 12) 118.14 0.000017 -0.01 118.12 40. A(C 9,C 10,C 12) 122.91 0.000164 -0.03 122.88 41. A(C 9,C 10,H 11) 118.95 -0.000181 0.04 118.99 42. A(H 13,C 12,C 14) 119.24 -0.000141 0.03 119.27 43. A(C 10,C 12,C 14) 122.32 0.000129 -0.02 122.30 44. A(C 10,C 12,H 13) 118.44 0.000012 -0.01 118.43 45. A(H 15,C 14,C 16) 121.85 0.000161 -0.05 121.80 46. A(C 12,C 14,C 16) 116.58 -0.000057 0.01 116.60 47. A(C 12,C 14,H 15) 121.52 -0.000104 0.04 121.56 48. A(H 17,C 16,C 18) 118.22 -0.000086 0.05 118.27 49. A(C 14,C 16,C 18) 122.31 -0.000047 -0.01 122.30 50. A(C 14,C 16,H 17) 119.46 0.000133 -0.04 119.43 51. A(C 9,C 18,C 16) 122.88 0.000228 -0.04 122.84 52. A(C 16,C 18,H 19) 117.96 -0.000225 0.08 118.04 53. A(C 9,C 18,H 19) 119.16 -0.000003 -0.04 119.12 54. D(H 4,C 1,C 0,C 9) 156.45 0.000381 -0.08 156.37 55. D(H 4,C 1,C 0,C 5) -33.28 0.000352 -0.10 -33.38 56. D(H 2,C 1,C 0,C 9) 35.81 -0.000297 0.07 35.88 57. D(H 2,C 1,C 0,C 5) -153.92 -0.000326 0.05 -153.87 58. D(H 3,C 1,C 0,C 5) 84.94 -0.000418 0.08 85.02 59. D(H 3,C 1,C 0,C 9) -85.33 -0.000389 0.10 -85.23 60. D(H 6,C 5,C 0,C 1) 34.01 -0.000039 -0.15 33.85 61. D(H 8,C 5,C 0,C 1) 153.77 0.000048 -0.19 153.58 62. D(H 8,C 5,C 0,C 9) -35.92 0.000114 -0.26 -36.18 63. D(H 7,C 5,C 0,C 1) -85.22 -0.000035 -0.14 -85.37 64. D(H 7,C 5,C 0,C 9) 85.09 0.000031 -0.22 84.87 65. D(H 6,C 5,C 0,C 9) -155.68 0.000027 -0.23 -155.91 66. D(C 18,C 9,C 0,C 1) 174.37 0.000131 -0.34 174.03 67. D(C 10,C 9,C 0,C 5) -174.71 0.000126 -0.32 -175.03 68. D(C 10,C 9,C 0,C 1) -5.03 0.000087 -0.31 -5.34 69. D(C 18,C 9,C 0,C 5) 4.70 0.000170 -0.35 4.35 70. D(C 12,C 10,C 9,C 18) 5.32 0.000006 -0.07 5.25 71. D(C 12,C 10,C 9,C 0) -175.22 0.000047 -0.11 -175.32 72. D(H 11,C 10,C 9,C 18) -175.52 -0.000009 -0.03 -175.55 73. D(H 11,C 10,C 9,C 0) 3.94 0.000032 -0.06 3.88 74. D(C 14,C 12,C 10,H 11) 178.76 -0.000009 0.00 178.76 75. D(C 14,C 12,C 10,C 9) -2.08 -0.000026 0.04 -2.04 76. D(H 13,C 12,C 10,H 11) -0.35 -0.000001 -0.02 -0.38 77. D(H 13,C 12,C 10,C 9) 178.81 -0.000018 0.02 178.83 78. D(C 16,C 14,C 12,H 13) 177.36 -0.000009 0.04 177.40 79. D(C 16,C 14,C 12,C 10) -1.74 -0.000003 0.02 -1.73 80. D(H 15,C 14,C 12,H 13) -0.04 0.000001 -0.01 -0.05 81. D(H 15,C 14,C 12,C 10) -179.15 0.000007 -0.03 -179.18 82. D(C 18,C 16,C 14,C 12) 1.86 0.000019 -0.05 1.81 83. D(H 17,C 16,C 14,H 15) 0.12 -0.000009 0.03 0.15 84. D(H 17,C 16,C 14,C 12) -177.28 0.000008 -0.02 -177.30 85. D(C 18,C 16,C 14,H 15) 179.25 0.000001 0.00 179.25 86. D(H 19,C 18,C 16,H 17) 0.67 -0.000000 -0.05 0.63 87. D(C 9,C 18,C 16,H 17) -179.00 0.000004 -0.02 -179.02 88. D(C 9,C 18,C 16,C 14) 1.85 -0.000008 0.01 1.87 89. D(H 19,C 18,C 9,C 10) 175.12 0.000015 0.07 175.19 90. D(H 19,C 18,C 9,C 0) -4.35 -0.000030 0.11 -4.24 91. D(H 19,C 18,C 16,C 14) -178.47 -0.000012 -0.02 -178.49 92. D(C 16,C 18,C 9,C 10) -5.21 0.000009 0.04 -5.16 93. D(C 16,C 18,C 9,C 0) 175.33 -0.000035 0.08 175.40 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.220103 0.666406 -0.808305 C 1.093495 1.072353 -0.227918 H 1.028733 1.393875 0.816490 H 1.592442 1.903867 -0.762686 H 1.810126 0.242881 -0.264488 C -0.154190 -0.310590 -1.934225 H 0.680034 -1.009565 -1.800165 H 0.002183 0.150478 -2.928996 H -1.058043 -0.921120 -2.031042 C -1.399035 1.308370 -0.469035 C -1.488608 2.336861 0.543304 H -0.580921 2.676405 1.029162 C -2.681628 2.898159 0.933614 H -2.667102 3.653859 1.716510 C -3.901619 2.543636 0.347803 H -4.832966 3.003051 0.655595 C -3.849176 1.608045 -0.690902 H -4.765493 1.332397 -1.208800 C -2.670085 1.029465 -1.100155 H -2.705715 0.331108 -1.928981 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.415934 1.259325 -1.527475 1 C 6.0000 0 12.011 2.066406 2.026454 -0.430703 2 H 1.0000 0 1.008 1.944024 2.634042 1.542942 3 H 1.0000 0 1.008 3.009280 3.597788 -1.441268 4 H 1.0000 0 1.008 3.420643 0.458978 -0.499809 5 C 6.0000 0 12.011 -0.291378 -0.586930 -3.655155 6 H 1.0000 0 1.008 1.285078 -1.907801 -3.401819 7 H 1.0000 0 1.008 0.004125 0.284362 -5.535001 8 H 1.0000 0 1.008 -1.999411 -1.740664 -3.838113 9 C 6.0000 0 12.011 -2.643793 2.472460 -0.886348 10 C 6.0000 0 12.011 -2.813062 4.416026 1.026695 11 H 1.0000 0 1.008 -1.097782 5.057672 1.944834 12 C 6.0000 0 12.011 -5.067542 5.476727 1.764276 13 H 1.0000 0 1.008 -5.040092 6.904793 3.243734 14 C 6.0000 0 12.011 -7.372992 4.806775 0.657252 15 H 1.0000 0 1.008 -9.132982 5.674944 1.238895 16 C 6.0000 0 12.011 -7.273889 3.038765 -1.305616 17 H 1.0000 0 1.008 -9.005476 2.517865 -2.284301 18 C 6.0000 0 12.011 -5.045729 1.945407 -2.078991 19 H 1.0000 0 1.008 -5.113061 0.625704 -3.645246 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492373920402 0.00000000 0.00000000 H 2 1 0 1.094695539492 113.50675854 0.00000000 H 2 1 3 1.107402969286 114.39518889 238.88408452 H 2 1 3 1.096778263328 110.88158723 120.49300851 C 1 2 3 1.492166505355 115.63700482 206.13056926 H 6 1 2 1.096571242633 111.02083293 33.84118234 H 6 1 2 1.107522916203 114.29263218 274.62143038 H 6 1 2 1.095020183310 113.28535303 153.56781270 C 1 2 3 1.384594755794 121.87392519 35.88343964 C 10 1 2 1.445906892690 123.64893182 354.64484450 H 11 10 1 1.084086652528 118.99300354 3.87926298 C 11 10 1 1.375024907949 122.87814487 184.67972504 H 13 11 10 1.088218269640 118.43164176 178.83213660 C 13 11 10 1.399014448344 122.29679249 357.96606618 H 15 13 11 1.083145773304 121.55732278 180.82169716 C 15 13 11 1.398924066656 116.59600068 358.27528693 H 17 15 13 1.088042594816 119.42520905 182.70278021 C 17 15 13 1.375681080512 122.29630331 1.80733795 H 19 17 15 1.084400832773 118.03873525 181.51220544 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.820177998967 0.00000000 0.00000000 H 2 1 0 2.068674769665 113.50675854 0.00000000 H 2 1 3 2.092688331842 114.39518889 238.88408452 H 2 1 3 2.072610547328 110.88158723 120.49300851 C 1 2 3 2.819786041331 115.63700482 206.13056926 H 6 1 2 2.072219334911 111.02083293 33.84118234 H 6 1 2 2.092914998666 114.29263218 274.62143038 H 6 1 2 2.069288257572 113.28535303 153.56781270 C 1 2 3 2.616504894914 121.87392519 35.88343964 C 10 1 2 2.732368042334 123.64893182 354.64484450 H 11 10 1 2.048626878717 118.99300354 3.87926298 C 11 10 1 2.598420503344 122.87814487 184.67972504 H 13 11 10 2.056434503549 118.43164176 178.83213660 C 13 11 10 2.643754164770 122.29679249 357.96606618 H 15 13 11 2.046848874659 121.55732278 180.82169716 C 15 13 11 2.643583368131 116.59600068 358.27528693 H 17 15 13 2.056102526244 119.42520905 182.70278021 C 17 15 13 2.599660489785 122.29630331 1.80733795 H 19 17 15 2.049220593336 118.03873525 181.51220544 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.663e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21670 ( 0.0 sec) 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 ... 21670 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1084 Average number of shells per batch ... 99.22 (69.39%) Average number of basis functions per batch ... 244.73 (70.94%) Average number of large shells per batch ... 78.38 (78.99%) Average number of large basis fcns per batch ... 190.47 (77.83%) Maximum spatial batch extension ... 17.93, 18.68, 17.44 au Average spatial batch extension ... 0.36, 0.39, 0.35 au Time for grid setup = 0.086 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8020 ( 0.0 sec) 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 ... 8020 Total number of batches ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.72 (71.13%) Average number of basis functions per batch ... 252.50 (73.19%) Average number of large shells per batch ... 81.33 (79.96%) Average number of large basis fcns per batch ... 198.78 (78.72%) Maximum spatial batch extension ... 8.81, 10.95, 13.98 au Average spatial batch extension ... 0.36, 0.38, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10213 ( 0.0 sec) 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 ... 10213 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.59 (71.74%) Average number of basis functions per batch ... 253.59 (73.50%) Average number of large shells per batch ... 82.14 (80.06%) Average number of large basis fcns per batch ... 200.95 (79.24%) Maximum spatial batch extension ... 7.42, 8.57, 9.97 au Average spatial batch extension ... 0.31, 0.34, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18892 ( 0.0 sec) 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 ... 18892 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.30 (70.14%) Average number of basis functions per batch ... 246.95 (71.58%) Average number of large shells per batch ... 79.68 (79.44%) Average number of large basis fcns per batch ... 194.18 (78.63%) Maximum spatial batch extension ... 17.09, 17.84, 17.03 au Average spatial batch extension ... 0.37, 0.42, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.315 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 606 GEPOL Volume ... 1135.0639 GEPOL Surface-area ... 623.3681 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 -348.9618159973 0.000000000000 0.00013629 0.00000312 0.0004220 0.000798819 1 -348.9618210856 -0.000005088231 0.00027913 0.00000598 0.0003802 0.000720662 *** 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 2 -348.96182927 -0.0000081818 0.000304 0.000304 0.000446 0.000010 *** Restarting incremental Fock matrix formation *** 3 -348.96183872 -0.0000094511 0.000182 0.000362 0.000583 0.000013 4 -348.96184395 -0.0000052354 0.000025 0.000107 0.000127 0.000002 5 -348.96184391 0.0000000422 0.000041 0.000089 0.000039 0.000001 6 -348.96184406 -0.0000001477 0.000011 0.000060 0.000024 0.000001 7 -348.96184405 0.0000000086 0.000014 0.000034 0.000018 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84245 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84245 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.65 (66.19%) Average number of basis functions per batch ... 231.74 (67.17%) Average number of large shells per batch ... 73.71 (77.87%) Average number of large basis fcns per batch ... 177.86 (76.75%) Maximum spatial batch extension ... 17.11, 17.02, 14.32 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000183358 Integrated number of electrons ... 65.999975418 Previous integrated no of electrons ... 65.999370880 Old exchange energy = -5.896533490 Eh New exchange energy = -5.896555632 Eh Exchange energy change after final integration = -0.000022142 Eh Total energy after final integration = -348.962049567 Eh Final COS-X integration done in = 4.239 sec Total Energy : -348.96204957 Eh -9495.74012 eV Last Energy change ... -1.6655e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 31 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962049567071 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000214986 -0.000151887 -0.000412804 2 C : -0.001164757 -0.000521444 0.000938144 3 H : 0.000029936 0.000401305 -0.000058998 4 H : 0.000491747 -0.000343740 -0.000093303 5 H : 0.000269993 0.000191528 -0.000355144 6 C : 0.000021482 0.000044026 0.000064801 7 H : -0.000101714 -0.000062009 -0.000101608 8 H : -0.000007666 -0.000021923 0.000056158 9 H : -0.000102602 -0.000006329 -0.000081425 10 C : -0.000144979 0.000104048 0.000286227 11 C : -0.000450477 0.000067331 0.000096466 12 H : 0.000018144 -0.000100416 -0.000003037 13 C : 0.000194859 -0.000138595 -0.000036255 14 H : -0.000082372 -0.000021378 0.000028449 15 C : -0.000203133 0.000112158 0.000078494 16 H : -0.000019205 0.000044933 0.000008923 17 C : -0.000238473 -0.000054486 -0.000152493 18 H : -0.000013275 0.000047886 -0.000047055 19 C : -0.000020712 0.000116160 0.000083984 20 H : -0.000084696 0.000006832 -0.000033215 Difference to translation invariance: : -0.0013929123 -0.0002859992 0.0002663072 Norm of the cartesian gradient ... 0.0020389303 RMS gradient ... 0.0002632248 MAX gradient ... 0.0011647573 ------- TIMINGS ------- Total SCF gradient time ... 8.522 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.144 sec ( 1.7%) RI-J Coulomb gradient .... 0.785 sec ( 9.2%) COSX gradient .... 4.294 sec ( 50.4%) XC gradient .... 2.390 sec ( 28.0%) CPCM gradient .... 0.451 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.439 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962049567 Eh Current gradient norm .... 0.002038930 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 .... 0.999920449 Lowest eigenvalues of augmented Hessian: -0.000009514 0.006303755 0.009120795 0.016671862 0.019349696 Length of the computed step .... 0.012614333 The final length of the internal step .... 0.012614333 Converting the step to cartesian space: Initial RMS(Int)= 0.0013080453 Transforming coordinates: Iter 0: RMS(Cart)= 0.0026388869 RMS(Int)= 0.0013038170 Iter 1: RMS(Cart)= 0.0000048473 RMS(Int)= 0.0000036513 Iter 2: RMS(Cart)= 0.0000000196 RMS(Int)= 0.0000000122 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000147610 0.0000050000 NO RMS gradient 0.0001349905 0.0001000000 NO MAX gradient 0.0006546681 0.0003000000 NO RMS step 0.0013080453 0.0020000000 YES MAX step 0.0043695770 0.0040000000 NO ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.25 Max(Dihed) 0.25 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4924 0.000032 0.0007 1.4930 2. B(H 2,C 1) 1.0947 0.000027 -0.0001 1.0946 3. B(H 3,C 1) 1.1074 0.000113 -0.0003 1.1071 4. B(H 4,C 1) 1.0968 0.000049 -0.0001 1.0966 5. B(C 5,C 0) 1.4922 0.000069 -0.0003 1.4918 6. B(H 6,C 5) 1.0966 -0.000002 -0.0000 1.0966 7. B(H 7,C 5) 1.1075 -0.000038 0.0001 1.1076 8. B(H 8,C 5) 1.0950 0.000026 -0.0001 1.0949 9. B(C 9,C 0) 1.3846 0.000424 -0.0006 1.3840 10. B(C 10,C 9) 1.4459 -0.000041 -0.0002 1.4457 11. B(H 11,C 10) 1.0841 0.000036 -0.0001 1.0840 12. B(C 12,C 10) 1.3750 -0.000171 0.0001 1.3751 13. B(H 13,C 12) 1.0882 0.000002 -0.0000 1.0882 14. B(C 14,C 12) 1.3990 0.000077 0.0002 1.3992 15. B(H 15,C 14) 1.0831 -0.000020 0.0000 1.0832 16. B(C 16,C 14) 1.3989 0.000130 -0.0003 1.3987 17. B(H 17,C 16) 1.0880 -0.000032 0.0001 1.0881 18. B(C 18,C 16) 1.3757 0.000099 0.0001 1.3757 19. B(C 18,C 9) 1.4463 0.000066 -0.0003 1.4459 20. B(H 19,C 18) 1.0844 0.000024 -0.0001 1.0843 21. A(C 5,C 0,C 9) 121.74 0.000169 0.03 121.77 22. A(C 1,C 0,C 9) 121.87 -0.000090 -0.02 121.86 23. A(C 1,C 0,C 5) 115.64 -0.000078 0.06 115.70 24. A(H 3,C 1,H 4) 104.91 -0.000655 0.25 105.16 25. A(H 2,C 1,H 3) 105.48 -0.000256 0.09 105.57 26. A(H 2,C 1,H 4) 107.01 0.000128 -0.01 107.00 27. A(C 0,C 1,H 4) 110.88 0.000187 -0.11 110.77 28. A(C 0,C 1,H 3) 114.40 0.000185 -0.07 114.32 29. A(C 0,C 1,H 2) 113.51 0.000325 -0.11 113.40 30. A(H 7,C 5,H 8) 105.62 -0.000023 0.04 105.66 31. A(H 6,C 5,H 8) 106.46 -0.000059 -0.00 106.46 32. A(C 0,C 5,H 8) 113.29 0.000056 0.01 113.30 33. A(H 6,C 5,H 7) 105.53 -0.000087 0.06 105.60 34. A(C 0,C 5,H 7) 114.29 -0.000055 -0.04 114.25 35. A(C 0,C 5,H 6) 111.02 0.000151 -0.07 110.95 36. A(C 10,C 9,C 18) 112.85 -0.000115 0.05 112.89 37. A(C 0,C 9,C 18) 123.50 0.000073 -0.04 123.46 38. A(C 0,C 9,C 10) 123.65 0.000042 -0.00 123.64 39. A(H 11,C 10,C 12) 118.12 0.000057 -0.03 118.10 40. A(C 9,C 10,C 12) 122.88 0.000102 -0.02 122.86 41. A(C 9,C 10,H 11) 118.99 -0.000159 0.05 119.04 42. A(H 13,C 12,C 14) 119.27 -0.000055 0.02 119.29 43. A(C 10,C 12,C 14) 122.30 0.000070 -0.01 122.28 44. A(C 10,C 12,H 13) 118.43 -0.000015 -0.01 118.42 45. A(H 15,C 14,C 16) 121.80 0.000081 -0.03 121.76 46. A(C 12,C 14,C 16) 116.60 -0.000073 0.01 116.60 47. A(C 12,C 14,H 15) 121.56 -0.000009 0.03 121.58 48. A(H 17,C 16,C 18) 118.27 0.000009 0.02 118.29 49. A(C 14,C 16,C 18) 122.30 -0.000085 0.01 122.31 50. A(C 14,C 16,H 17) 119.43 0.000077 -0.03 119.39 51. A(C 9,C 18,C 16) 122.84 0.000100 -0.03 122.81 52. A(C 16,C 18,H 19) 118.04 -0.000068 0.05 118.08 53. A(C 9,C 18,H 19) 119.12 -0.000032 -0.01 119.10 54. D(H 4,C 1,C 0,C 9) 156.38 0.000220 -0.06 156.32 55. D(H 4,C 1,C 0,C 5) -33.38 0.000246 -0.12 -33.50 56. D(H 2,C 1,C 0,C 9) 35.88 -0.000308 0.11 35.99 57. D(H 2,C 1,C 0,C 5) -153.87 -0.000283 0.05 -153.82 58. D(H 3,C 1,C 0,C 5) 85.01 -0.000339 0.07 85.09 59. D(H 3,C 1,C 0,C 9) -85.23 -0.000365 0.13 -85.10 60. D(H 6,C 5,C 0,C 1) 33.84 -0.000016 -0.17 33.67 61. D(H 8,C 5,C 0,C 1) 153.57 0.000053 -0.21 153.36 62. D(H 8,C 5,C 0,C 9) -36.17 0.000051 -0.25 -36.42 63. D(H 7,C 5,C 0,C 1) -85.38 0.000024 -0.17 -85.55 64. D(H 7,C 5,C 0,C 9) 84.88 0.000022 -0.21 84.67 65. D(H 6,C 5,C 0,C 9) -155.90 -0.000019 -0.21 -156.10 66. D(C 18,C 9,C 0,C 1) 174.02 0.000004 -0.12 173.90 67. D(C 10,C 9,C 0,C 5) -175.01 -0.000025 0.06 -174.95 68. D(C 10,C 9,C 0,C 1) -5.36 -0.000024 -0.01 -5.36 69. D(C 18,C 9,C 0,C 5) 4.36 0.000003 -0.05 4.31 70. D(C 12,C 10,C 9,C 18) 5.25 0.000000 -0.01 5.24 71. D(C 12,C 10,C 9,C 0) -175.32 0.000027 -0.12 -175.44 72. D(H 11,C 10,C 9,C 18) -175.55 -0.000004 0.01 -175.54 73. D(H 11,C 10,C 9,C 0) 3.88 0.000022 -0.10 3.78 74. D(C 14,C 12,C 10,H 11) 178.76 -0.000002 -0.00 178.76 75. D(C 14,C 12,C 10,C 9) -2.03 -0.000008 0.02 -2.01 76. D(H 13,C 12,C 10,H 11) -0.37 0.000002 -0.01 -0.39 77. D(H 13,C 12,C 10,C 9) 178.83 -0.000005 0.01 178.84 78. D(C 16,C 14,C 12,H 13) 177.40 -0.000002 0.01 177.41 79. D(C 16,C 14,C 12,C 10) -1.72 0.000002 -0.00 -1.73 80. D(H 15,C 14,C 12,H 13) -0.05 -0.000002 -0.01 -0.06 81. D(H 15,C 14,C 12,C 10) -179.18 0.000001 -0.02 -179.20 82. D(C 18,C 16,C 14,C 12) 1.81 0.000001 -0.02 1.79 83. D(H 17,C 16,C 14,H 15) 0.15 -0.000003 0.02 0.17 84. D(H 17,C 16,C 14,C 12) -177.30 -0.000001 -0.00 -177.30 85. D(C 18,C 16,C 14,H 15) 179.25 -0.000001 -0.00 179.25 86. D(H 19,C 18,C 16,H 17) 0.63 -0.000011 -0.00 0.62 87. D(C 9,C 18,C 16,H 17) -179.02 -0.000001 0.01 -179.02 88. D(C 9,C 18,C 16,C 14) 1.86 -0.000003 0.02 1.89 89. D(H 19,C 18,C 9,C 10) 175.19 0.000015 -0.00 175.19 90. D(H 19,C 18,C 9,C 0) -4.24 -0.000011 0.11 -4.13 91. D(H 19,C 18,C 16,C 14) -178.49 -0.000013 0.01 -178.47 92. D(C 16,C 18,C 9,C 10) -5.16 0.000005 -0.01 -5.18 93. D(C 16,C 18,C 9,C 0) 175.40 -0.000021 0.10 175.50 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.220577 0.665705 -0.808002 C 1.093457 1.073154 -0.227982 H 1.027029 1.392764 0.816779 H 1.589201 1.906305 -0.762645 H 1.808896 0.242823 -0.264462 C -0.155109 -0.310416 -1.934265 H 0.681841 -1.006415 -1.801813 H -0.003069 0.152262 -2.929075 H -1.056982 -0.924086 -2.028466 C -1.398915 1.307064 -0.467985 C -1.487800 2.335623 0.544028 H -0.580456 2.674996 1.030487 C -2.680630 2.898121 0.933367 H -2.665740 3.654031 1.716047 C -3.900553 2.544099 0.346718 H -4.832137 3.003794 0.653440 C -3.848099 1.608158 -0.691332 H -4.764631 1.333267 -1.209402 C -2.669216 1.028633 -1.100043 H -2.704180 0.330059 -1.928614 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.416830 1.258000 -1.526903 1 C 6.0000 0 12.011 2.066335 2.027968 -0.430823 2 H 1.0000 0 1.008 1.940803 2.631942 1.543489 3 H 1.0000 0 1.008 3.003155 3.602394 -1.441189 4 H 1.0000 0 1.008 3.418318 0.458869 -0.499762 5 C 6.0000 0 12.011 -0.293114 -0.586602 -3.655232 6 H 1.0000 0 1.008 1.288493 -1.901849 -3.404934 7 H 1.0000 0 1.008 -0.005800 0.287733 -5.535149 8 H 1.0000 0 1.008 -1.997407 -1.746270 -3.833246 9 C 6.0000 0 12.011 -2.643566 2.469993 -0.884364 10 C 6.0000 0 12.011 -2.811534 4.413689 1.028065 11 H 1.0000 0 1.008 -1.096902 5.055011 1.947339 12 C 6.0000 0 12.011 -5.065656 5.476655 1.763808 13 H 1.0000 0 1.008 -5.037519 6.905117 3.242859 14 C 6.0000 0 12.011 -7.370977 4.807650 0.655202 15 H 1.0000 0 1.008 -9.131416 5.676347 1.234823 16 C 6.0000 0 12.011 -7.271852 3.038978 -1.306428 17 H 1.0000 0 1.008 -9.003848 2.519509 -2.285438 18 C 6.0000 0 12.011 -5.044088 1.943835 -2.078780 19 H 1.0000 0 1.008 -5.110160 0.623722 -3.644553 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493025579724 0.00000000 0.00000000 H 2 1 0 1.094572308045 113.39577192 0.00000000 H 2 1 3 1.107143042827 114.32075210 238.90581249 H 2 1 3 1.096646590201 110.77039385 120.32246125 C 1 2 3 1.491833577343 115.67259512 206.18583378 H 6 1 2 1.096559827508 110.95303695 33.68293782 H 6 1 2 1.107624739247 114.25274906 274.45595871 H 6 1 2 1.094915434460 113.29888594 153.36867358 C 1 2 3 1.383991687325 121.83167795 35.98974302 C 10 1 2 1.445685624384 123.64399513 354.65027319 H 11 10 1 1.084015565626 119.03979360 3.78444112 C 11 10 1 1.375075111540 122.85924371 184.56003655 H 13 11 10 1.088213618414 118.41967493 178.84277373 C 13 11 10 1.399178896559 122.28371401 357.98660675 H 15 13 11 1.083165110068 121.58481900 180.80220709 C 15 13 11 1.398672545058 116.60207465 358.27411118 H 17 15 13 1.088114704413 119.39454532 182.70036446 C 17 15 13 1.375738716296 122.31043243 1.78584411 H 19 17 15 1.084323706522 118.08425674 181.52760956 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.821409456617 0.00000000 0.00000000 H 2 1 0 2.068441895980 113.39577192 0.00000000 H 2 1 3 2.092197142018 114.32075210 238.90581249 H 2 1 3 2.072361721179 110.77039385 120.32246125 C 1 2 3 2.819156898567 115.67259512 206.18583378 H 6 1 2 2.072197763449 110.95303695 33.68293782 H 6 1 2 2.093107416333 114.25274906 274.45595871 H 6 1 2 2.069090310933 113.29888594 153.36867358 C 1 2 3 2.615365260667 121.83167795 35.98974302 C 10 1 2 2.731949905832 123.64399513 354.65027319 H 11 10 1 2.048492543942 119.03979360 3.78444112 C 11 10 1 2.598515374382 122.85924371 184.56003655 H 13 11 10 2.056425714005 118.41967493 178.84277373 C 13 11 10 2.644064926859 122.28371401 357.98660675 H 15 13 11 2.046885415847 121.58481900 180.80220709 C 15 13 11 2.643108061194 116.60207465 358.27411118 H 17 15 13 2.056238793633 119.39454532 182.70036446 C 17 15 13 2.599769405631 122.31043243 1.78584411 H 19 17 15 2.049074845845 118.08425674 181.52760956 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.661e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21667 ( 0.0 sec) 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 ... 21667 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.22 (69.39%) Average number of basis functions per batch ... 244.82 (70.96%) Average number of large shells per batch ... 78.40 (79.01%) Average number of large basis fcns per batch ... 190.49 (77.81%) Maximum spatial batch extension ... 17.93, 18.68, 17.44 au Average spatial batch extension ... 0.36, 0.39, 0.35 au Time for grid setup = 0.091 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8018 ( 0.0 sec) 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 ... 8018 Total number of batches ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.72 (71.13%) Average number of basis functions per batch ... 252.50 (73.19%) Average number of large shells per batch ... 81.39 (80.01%) Average number of large basis fcns per batch ... 198.94 (78.79%) Maximum spatial batch extension ... 11.06, 12.66, 13.97 au Average spatial batch extension ... 0.37, 0.39, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10215 ( 0.0 sec) 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 ... 10215 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 101.95 (71.30%) Average number of basis functions per batch ... 251.77 (72.98%) Average number of large shells per batch ... 81.64 (80.07%) Average number of large basis fcns per batch ... 199.55 (79.26%) Maximum spatial batch extension ... 7.42, 8.57, 9.96 au Average spatial batch extension ... 0.32, 0.34, 0.33 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 ... 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18892 ( 0.0 sec) 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 ... 18892 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.42 (70.23%) Average number of basis functions per batch ... 247.28 (71.67%) Average number of large shells per batch ... 79.85 (79.51%) Average number of large basis fcns per batch ... 194.75 (78.76%) Maximum spatial batch extension ... 17.09, 17.85, 17.03 au Average spatial batch extension ... 0.37, 0.43, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.317 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 606 GEPOL Volume ... 1134.5656 GEPOL Surface-area ... 623.0084 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 -348.96184975 -348.9618497483 0.000225 0.000225 0.000066 0.000002 *** Restarting incremental Fock matrix formation *** 1 -348.96185107 -0.0000013182 0.000204 0.000384 0.000599 0.000017 2 -348.96185697 -0.0000059044 0.000021 0.000071 0.000094 0.000002 3 -348.96185696 0.0000000090 0.000031 0.000055 0.000030 0.000001 4 -348.96185701 -0.0000000431 0.000007 0.000018 0.000017 0.000000 5 -348.96185701 -0.0000000019 0.000007 0.000011 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84240 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84240 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.68 (66.21%) Average number of basis functions per batch ... 231.89 (67.22%) Average number of large shells per batch ... 73.71 (77.85%) Average number of large basis fcns per batch ... 177.87 (76.71%) Maximum spatial batch extension ... 17.11, 17.02, 14.32 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000178545 Integrated number of electrons ... 65.999977407 Previous integrated no of electrons ... 65.999437725 Old exchange energy = -5.896634171 Eh New exchange energy = -5.896655969 Eh Exchange energy change after final integration = -0.000021798 Eh Total energy after final integration = -348.962057358 Eh Final COS-X integration done in = 4.260 sec Total Energy : -348.96205736 Eh -9495.74033 eV Last Energy change ... -8.0868e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1102e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962057357719 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000289220 -0.000188230 -0.000618356 2 C : -0.000450036 -0.000128685 0.000973543 3 H : -0.000094984 0.000284936 -0.000092650 4 H : 0.000242809 -0.000251521 -0.000142841 5 H : 0.000007551 -0.000006216 -0.000241140 6 C : -0.000188813 0.000033206 0.000058847 7 H : -0.000096791 -0.000049657 0.000036051 8 H : -0.000001024 0.000108955 0.000039720 9 H : -0.000023542 0.000015661 -0.000036679 10 C : -0.000128320 -0.000065030 0.000384454 11 C : -0.000185906 -0.000104979 -0.000039713 12 H : -0.000035926 -0.000073856 0.000021199 13 C : 0.000222641 -0.000065301 0.000001314 14 H : -0.000042646 -0.000027452 0.000034238 15 C : -0.000256111 -0.000017824 -0.000094267 16 H : -0.000056694 0.000016438 -0.000026061 17 C : -0.000162849 0.000106462 0.000065945 18 H : -0.000060281 0.000063369 -0.000041012 19 C : 0.000243737 0.000039470 -0.000030938 20 H : -0.000028358 0.000017553 -0.000003945 Difference to translation invariance: : -0.0013847631 -0.0002927016 0.0002477081 Norm of the cartesian gradient ... 0.0015845836 RMS gradient ... 0.0002045689 MAX gradient ... 0.0009735431 ------- TIMINGS ------- Total SCF gradient time ... 8.552 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.788 sec ( 9.2%) COSX gradient .... 4.366 sec ( 51.1%) XC gradient .... 2.352 sec ( 27.5%) CPCM gradient .... 0.448 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.436 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962057358 Eh Current gradient norm .... 0.001584584 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 .... 0.999895584 Lowest eigenvalues of augmented Hessian: -0.000004879 0.006163108 0.008047114 0.016733815 0.019928111 Length of the computed step .... 0.014452159 The final length of the internal step .... 0.014452159 Converting the step to cartesian space: Initial RMS(Int)= 0.0014986191 Transforming coordinates: Iter 0: RMS(Cart)= 0.0024848685 RMS(Int)= 0.0014974246 Iter 1: RMS(Cart)= 0.0000060454 RMS(Int)= 0.0000046466 Iter 2: RMS(Cart)= 0.0000000306 RMS(Int)= 0.0000000186 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000077906 0.0000050000 NO RMS gradient 0.0001025897 0.0001000000 NO MAX gradient 0.0003033572 0.0003000000 NO RMS step 0.0014986191 0.0020000000 YES MAX step 0.0058904398 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.18 Max(Dihed) 0.34 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4930 0.000174 0.0001 1.4931 2. B(H 2,C 1) 1.0946 -0.000031 0.0000 1.0946 3. B(H 3,C 1) 1.1071 0.000092 -0.0002 1.1069 4. B(H 4,C 1) 1.0966 0.000023 -0.0001 1.0965 5. B(C 5,C 0) 1.4918 -0.000163 0.0001 1.4919 6. B(H 6,C 5) 1.0966 0.000010 -0.0000 1.0965 7. B(H 7,C 5) 1.1076 0.000031 0.0000 1.1076 8. B(H 8,C 5) 1.0949 -0.000055 0.0000 1.0949 9. B(C 9,C 0) 1.3840 -0.000185 0.0002 1.3842 10. B(C 10,C 9) 1.4457 -0.000229 -0.0000 1.4457 11. B(H 11,C 10) 1.0840 0.000010 -0.0000 1.0840 12. B(C 12,C 10) 1.3751 -0.000153 0.0002 1.3753 13. B(H 13,C 12) 1.0882 0.000003 -0.0000 1.0882 14. B(C 14,C 12) 1.3992 0.000185 -0.0002 1.3990 15. B(H 15,C 14) 1.0832 -0.000009 0.0000 1.0832 16. B(C 16,C 14) 1.3987 -0.000054 -0.0001 1.3986 17. B(H 17,C 16) 1.0881 0.000001 0.0000 1.0881 18. B(C 18,C 16) 1.3757 0.000135 -0.0001 1.3756 19. B(C 18,C 9) 1.4459 -0.000229 -0.0000 1.4459 20. B(H 19,C 18) 1.0843 -0.000007 -0.0001 1.0843 21. A(C 5,C 0,C 9) 121.74 0.000203 -0.06 121.68 22. A(C 1,C 0,C 9) 121.83 -0.000269 -0.00 121.83 23. A(C 1,C 0,C 5) 115.67 0.000065 0.03 115.70 24. A(H 3,C 1,H 4) 105.16 -0.000280 0.18 105.34 25. A(H 2,C 1,H 3) 105.57 -0.000082 0.05 105.62 26. A(H 2,C 1,H 4) 107.00 0.000217 -0.06 106.95 27. A(C 0,C 1,H 4) 110.77 -0.000065 -0.04 110.73 28. A(C 0,C 1,H 3) 114.32 0.000013 -0.02 114.30 29. A(C 0,C 1,H 2) 113.40 0.000179 -0.09 113.31 30. A(H 7,C 5,H 8) 105.66 0.000057 0.00 105.66 31. A(H 6,C 5,H 8) 106.46 -0.000023 0.00 106.46 32. A(C 0,C 5,H 8) 113.30 0.000091 -0.02 113.28 33. A(H 6,C 5,H 7) 105.60 0.000058 0.03 105.63 34. A(C 0,C 5,H 7) 114.25 -0.000167 0.02 114.28 35. A(C 0,C 5,H 6) 110.95 -0.000008 -0.04 110.92 36. A(C 10,C 9,C 18) 112.89 0.000089 0.03 112.92 37. A(C 0,C 9,C 18) 123.46 -0.000038 -0.02 123.44 38. A(C 0,C 9,C 10) 123.64 -0.000051 -0.01 123.63 39. A(H 11,C 10,C 12) 118.10 0.000037 -0.02 118.08 40. A(C 9,C 10,C 12) 122.86 0.000018 -0.02 122.84 41. A(C 9,C 10,H 11) 119.04 -0.000055 0.04 119.08 42. A(H 13,C 12,C 14) 119.29 0.000015 0.01 119.30 43. A(C 10,C 12,C 14) 122.28 0.000010 -0.01 122.27 44. A(C 10,C 12,H 13) 118.42 -0.000025 0.00 118.42 45. A(H 15,C 14,C 16) 121.76 0.000022 -0.03 121.74 46. A(C 12,C 14,C 16) 116.60 -0.000072 0.02 116.62 47. A(C 12,C 14,H 15) 121.58 0.000050 0.00 121.59 48. A(H 17,C 16,C 18) 118.29 0.000024 0.01 118.30 49. A(C 14,C 16,C 18) 122.31 -0.000037 0.01 122.32 50. A(C 14,C 16,H 17) 119.39 0.000014 -0.02 119.38 51. A(C 9,C 18,C 16) 122.81 -0.000007 -0.02 122.79 52. A(C 16,C 18,H 19) 118.08 0.000043 0.02 118.11 53. A(C 9,C 18,H 19) 119.11 -0.000036 -0.00 119.10 54. D(H 4,C 1,C 0,C 9) 156.31 0.000095 -0.08 156.23 55. D(H 4,C 1,C 0,C 5) -33.49 0.000119 -0.07 -33.56 56. D(H 2,C 1,C 0,C 9) 35.99 -0.000262 0.09 36.08 57. D(H 2,C 1,C 0,C 5) -153.81 -0.000238 0.09 -153.72 58. D(H 3,C 1,C 0,C 5) 85.09 -0.000279 0.11 85.20 59. D(H 3,C 1,C 0,C 9) -85.10 -0.000303 0.11 -85.00 60. D(H 6,C 5,C 0,C 1) 33.68 0.000011 -0.30 33.38 61. D(H 8,C 5,C 0,C 1) 153.37 0.000039 -0.34 153.03 62. D(H 8,C 5,C 0,C 9) -36.43 0.000012 -0.30 -36.73 63. D(H 7,C 5,C 0,C 1) -85.54 0.000058 -0.33 -85.88 64. D(H 7,C 5,C 0,C 9) 84.66 0.000031 -0.29 84.37 65. D(H 6,C 5,C 0,C 9) -156.11 -0.000015 -0.26 -156.37 66. D(C 18,C 9,C 0,C 1) 173.90 -0.000031 0.04 173.94 67. D(C 10,C 9,C 0,C 5) -174.95 -0.000017 -0.03 -174.99 68. D(C 10,C 9,C 0,C 1) -5.35 -0.000009 0.00 -5.34 69. D(C 18,C 9,C 0,C 5) 4.30 -0.000039 -0.00 4.30 70. D(C 12,C 10,C 9,C 18) 5.24 0.000006 -0.04 5.19 71. D(C 12,C 10,C 9,C 0) -175.44 -0.000014 -0.00 -175.44 72. D(H 11,C 10,C 9,C 18) -175.54 0.000011 -0.04 -175.58 73. D(H 11,C 10,C 9,C 0) 3.78 -0.000009 0.00 3.79 74. D(C 14,C 12,C 10,H 11) 178.76 -0.000003 0.01 178.77 75. D(C 14,C 12,C 10,C 9) -2.01 0.000002 0.02 -1.99 76. D(H 13,C 12,C 10,H 11) -0.39 -0.000004 0.01 -0.38 77. D(H 13,C 12,C 10,C 9) 178.84 0.000000 0.02 178.86 78. D(C 16,C 14,C 12,H 13) 177.41 0.000002 0.01 177.42 79. D(C 16,C 14,C 12,C 10) -1.73 0.000001 0.01 -1.72 80. D(H 15,C 14,C 12,H 13) -0.06 -0.000001 -0.00 -0.07 81. D(H 15,C 14,C 12,C 10) -179.20 -0.000002 -0.01 -179.21 82. D(C 18,C 16,C 14,C 12) 1.79 -0.000006 -0.01 1.78 83. D(H 17,C 16,C 14,H 15) 0.17 0.000002 -0.00 0.17 84. D(H 17,C 16,C 14,C 12) -177.30 -0.000001 -0.02 -177.32 85. D(C 18,C 16,C 14,H 15) 179.25 -0.000002 0.01 179.26 86. D(H 19,C 18,C 16,H 17) 0.62 -0.000008 0.02 0.64 87. D(C 9,C 18,C 16,H 17) -179.02 0.000000 -0.01 -179.02 88. D(C 9,C 18,C 16,C 14) 1.89 0.000005 -0.02 1.87 89. D(H 19,C 18,C 9,C 10) 175.19 -0.000000 0.02 175.21 90. D(H 19,C 18,C 9,C 0) -4.13 0.000020 -0.02 -4.15 91. D(H 19,C 18,C 16,C 14) -178.47 -0.000004 0.01 -178.47 92. D(C 16,C 18,C 9,C 10) -5.17 -0.000009 0.04 -5.13 93. D(C 16,C 18,C 9,C 0) 175.50 0.000012 0.00 175.50 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.220041 0.666096 -0.808182 C 1.094084 1.073097 -0.227907 H 1.026172 1.390799 0.817373 H 1.588888 1.907296 -0.761364 H 1.808232 0.241762 -0.263519 C -0.155754 -0.310150 -1.934555 H 0.683948 -1.003231 -1.804457 H -0.009369 0.152410 -2.930278 H -1.055993 -0.926867 -2.024558 C -1.398584 1.307557 -0.468218 C -1.487341 2.335792 0.544113 H -0.580363 2.675250 1.031122 C -2.680481 2.898368 0.933205 H -2.665874 3.654226 1.715925 C -3.899942 2.544124 0.346123 H -4.831830 3.003514 0.652487 C -3.847412 1.608132 -0.691749 H -4.764138 1.333291 -1.209568 C -2.668663 1.028536 -1.100357 H -2.703209 0.329937 -1.928858 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.415817 1.258739 -1.527242 1 C 6.0000 0 12.011 2.067519 2.027860 -0.430681 2 H 1.0000 0 1.008 1.939184 2.628230 1.544611 3 H 1.0000 0 1.008 3.002563 3.604267 -1.438770 4 H 1.0000 0 1.008 3.417063 0.456864 -0.497979 5 C 6.0000 0 12.011 -0.294333 -0.586099 -3.655778 6 H 1.0000 0 1.008 1.292474 -1.895832 -3.409929 7 H 1.0000 0 1.008 -0.017705 0.288013 -5.537423 8 H 1.0000 0 1.008 -1.995538 -1.751524 -3.825860 9 C 6.0000 0 12.011 -2.642941 2.470924 -0.884803 10 C 6.0000 0 12.011 -2.810667 4.414007 1.028225 11 H 1.0000 0 1.008 -1.096727 5.055490 1.948538 12 C 6.0000 0 12.011 -5.065376 5.477122 1.763502 13 H 1.0000 0 1.008 -5.037772 6.905487 3.242629 14 C 6.0000 0 12.011 -7.369822 4.807698 0.654077 15 H 1.0000 0 1.008 -9.130835 5.675819 1.233021 16 C 6.0000 0 12.011 -7.270554 3.038930 -1.307217 17 H 1.0000 0 1.008 -9.002915 2.519555 -2.285752 18 C 6.0000 0 12.011 -5.043042 1.943651 -2.079373 19 H 1.0000 0 1.008 -5.108325 0.623490 -3.645013 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493081737707 0.00000000 0.00000000 H 2 1 0 1.094603217303 113.30600235 0.00000000 H 2 1 3 1.106930682167 114.30289841 238.92452553 H 2 1 3 1.096537198036 110.72783422 120.15555601 C 1 2 3 1.491947067612 115.71257276 206.28782867 H 6 1 2 1.096533386264 110.91679022 33.38918151 H 6 1 2 1.107635388790 114.27537178 274.12991768 H 6 1 2 1.094929035830 113.27775598 153.03614854 C 1 2 3 1.384200526626 121.84347528 36.07142620 C 10 1 2 1.445669122061 123.63240910 354.64737754 H 11 10 1 1.083982482264 119.07612686 3.78638381 C 11 10 1 1.375306842722 122.84129867 184.55369240 H 13 11 10 1.088202999163 118.42278913 178.85867646 C 13 11 10 1.399013068908 122.26960867 358.00833730 H 15 13 11 1.083195444806 121.58903190 180.79235449 C 15 13 11 1.398577419385 116.62387974 358.28002381 H 17 15 13 1.088145372130 119.37573212 182.68327167 C 17 15 13 1.375623966780 122.31588213 1.77812836 H 19 17 15 1.084273089293 118.10772946 181.53392380 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.821515579826 0.00000000 0.00000000 H 2 1 0 2.068500306012 113.30600235 0.00000000 H 2 1 3 2.091795838531 114.30289841 238.92452553 H 2 1 3 2.072154999945 110.72783422 120.15555601 C 1 2 3 2.819371364093 115.71257276 206.28782867 H 6 1 2 2.072147796740 110.91679022 33.38918151 H 6 1 2 2.093127541053 114.27537178 274.12991768 H 6 1 2 2.069116013798 113.27775598 153.03614854 C 1 2 3 2.615759909752 121.84347528 36.07142620 C 10 1 2 2.731918720961 123.63240910 354.64737754 H 11 10 1 2.048430025447 119.07612686 3.78638381 C 11 10 1 2.598953282852 122.84129867 184.55369240 H 13 11 10 2.056405646530 118.42278913 178.85867646 C 13 11 10 2.643751558013 122.26960867 358.00833730 H 15 13 11 2.046942740194 121.58903190 180.79235449 C 15 13 11 2.642928299724 116.62387974 358.28002381 H 17 15 13 2.056296747220 119.37573212 182.68327167 C 17 15 13 2.599552560472 122.31588213 1.77812836 H 19 17 15 2.048979193144 118.10772946 181.53392380 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.648e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21667 ( 0.0 sec) 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 ... 21667 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.20 (69.37%) Average number of basis functions per batch ... 244.80 (70.96%) Average number of large shells per batch ... 78.44 (79.08%) Average number of large basis fcns per batch ... 190.62 (77.87%) Maximum spatial batch extension ... 17.93, 18.68, 17.44 au Average spatial batch extension ... 0.36, 0.39, 0.35 au Time for grid setup = 0.087 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8018 ( 0.0 sec) 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 ... 8018 Total number of batches ... 136 Average number of points per batch ... 58 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.83 (71.21%) Average number of basis functions per batch ... 252.94 (73.32%) Average number of large shells per batch ... 81.39 (79.92%) Average number of large basis fcns per batch ... 199.28 (78.78%) Maximum spatial batch extension ... 11.06, 13.72, 13.97 au Average spatial batch extension ... 0.37, 0.39, 0.37 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10215 ( 0.0 sec) 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 ... 10215 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.68 (71.81%) Average number of basis functions per batch ... 254.05 (73.64%) Average number of large shells per batch ... 82.09 (79.95%) Average number of large basis fcns per batch ... 200.91 (79.08%) Maximum spatial batch extension ... 7.42, 8.57, 9.96 au Average spatial batch extension ... 0.31, 0.34, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18893 ( 0.0 sec) 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 ... 18893 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.42 (70.23%) Average number of basis functions per batch ... 247.28 (71.67%) Average number of large shells per batch ... 79.88 (79.54%) Average number of large basis fcns per batch ... 194.78 (78.77%) Maximum spatial batch extension ... 17.09, 17.85, 17.03 au Average spatial batch extension ... 0.38, 0.43, 0.40 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.324 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 606 GEPOL Volume ... 1134.6588 GEPOL Surface-area ... 623.1029 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 -348.96185754 -348.9618575355 0.000234 0.000234 0.000126 0.000002 *** Restarting incremental Fock matrix formation *** 1 -348.96185868 -0.0000011480 0.000212 0.000422 0.001127 0.000019 2 -348.96186385 -0.0000051687 0.000015 0.000090 0.000075 0.000001 3 -348.96186383 0.0000000200 0.000031 0.000091 0.000025 0.000001 4 -348.96186388 -0.0000000494 0.000009 0.000042 0.000016 0.000000 5 -348.96186388 0.0000000004 0.000008 0.000019 0.000008 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84246 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84246 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.71 (66.23%) Average number of basis functions per batch ... 231.83 (67.20%) Average number of large shells per batch ... 73.72 (77.85%) Average number of large basis fcns per batch ... 177.96 (76.76%) Maximum spatial batch extension ... 17.11, 17.02, 14.32 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000180409 Integrated number of electrons ... 65.999977711 Previous integrated no of electrons ... 65.999446573 Old exchange energy = -5.896643515 Eh New exchange energy = -5.896664910 Eh Exchange energy change after final integration = -0.000021395 Eh Total energy after final integration = -348.962065695 Eh Final COS-X integration done in = 4.244 sec Total Energy : -348.96206569 Eh -9495.74056 eV Last Energy change ... -9.8742e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962065694603 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000062866 -0.000239951 -0.000511717 2 C : -0.000057209 0.000009136 0.000748959 3 H : -0.000160405 0.000170758 -0.000080584 4 H : 0.000060372 -0.000200622 -0.000146277 5 H : -0.000154095 -0.000107467 -0.000093471 6 C : -0.000253662 -0.000000791 -0.000062585 7 H : -0.000091485 -0.000045298 0.000092075 8 H : -0.000005438 0.000127440 0.000017959 9 H : 0.000001529 0.000042032 -0.000000220 10 C : -0.000430298 0.000054490 0.000327371 11 C : 0.000072716 -0.000207920 -0.000065294 12 H : -0.000081688 -0.000046937 0.000050192 13 C : -0.000025482 0.000016735 0.000033983 14 H : -0.000039096 -0.000026591 0.000029445 15 C : -0.000096718 -0.000071478 -0.000121394 16 H : -0.000077485 0.000008289 -0.000036242 17 C : -0.000046446 0.000138686 0.000115108 18 H : -0.000084876 0.000071468 -0.000035161 19 C : 0.000168569 -0.000026221 -0.000050685 20 H : -0.000014976 0.000035909 0.000012039 Difference to translation invariance: : -0.0013790391 -0.0002983340 0.0002235005 Norm of the cartesian gradient ... 0.0012832277 RMS gradient ... 0.0001656640 MAX gradient ... 0.0007489592 ------- TIMINGS ------- Total SCF gradient time ... 8.524 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.787 sec ( 9.2%) COSX gradient .... 4.315 sec ( 50.6%) XC gradient .... 2.379 sec ( 27.9%) CPCM gradient .... 0.452 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.2%) Potential .... 0.439 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962065695 Eh Current gradient norm .... 0.001283228 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 .... 0.999702393 Lowest eigenvalues of augmented Hessian: -0.000004915 0.004427415 0.007346652 0.016694555 0.020060224 Length of the computed step .... 0.024402444 The final length of the internal step .... 0.024402444 Converting the step to cartesian space: Initial RMS(Int)= 0.0025304155 Transforming coordinates: Iter 0: RMS(Cart)= 0.0042876360 RMS(Int)= 0.0025307089 Iter 1: RMS(Cart)= 0.0000182154 RMS(Int)= 0.0000140516 Iter 2: RMS(Cart)= 0.0000001609 RMS(Int)= 0.0000000967 Iter 3: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000011 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000083369 0.0000050000 NO RMS gradient 0.0000826867 0.0001000000 YES MAX gradient 0.0002574339 0.0003000000 YES RMS step 0.0025304155 0.0020000000 NO MAX step 0.0109687628 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.17 Max(Dihed) 0.63 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4931 0.000128 -0.0000 1.4931 2. B(H 2,C 1) 1.0946 -0.000047 0.0002 1.0948 3. B(H 3,C 1) 1.1069 0.000049 -0.0003 1.1067 4. B(H 4,C 1) 1.0965 -0.000011 -0.0001 1.0965 5. B(C 5,C 0) 1.4919 -0.000141 0.0003 1.4923 6. B(H 6,C 5) 1.0965 0.000018 -0.0001 1.0965 7. B(H 7,C 5) 1.1076 0.000056 -0.0001 1.1075 8. B(H 8,C 5) 1.0949 -0.000094 0.0002 1.0951 9. B(C 9,C 0) 1.3842 -0.000013 -0.0001 1.3841 10. B(C 10,C 9) 1.4457 -0.000202 0.0002 1.4458 11. B(H 11,C 10) 1.0840 -0.000007 -0.0000 1.0840 12. B(C 12,C 10) 1.3753 -0.000005 0.0002 1.3755 13. B(H 13,C 12) 1.0882 0.000001 -0.0000 1.0882 14. B(C 14,C 12) 1.3990 0.000074 -0.0002 1.3988 15. B(H 15,C 14) 1.0832 0.000004 0.0000 1.0832 16. B(C 16,C 14) 1.3986 -0.000125 0.0001 1.3986 17. B(H 17,C 16) 1.0881 0.000017 -0.0000 1.0881 18. B(C 18,C 16) 1.3756 0.000042 -0.0002 1.3755 19. B(C 18,C 9) 1.4459 -0.000257 0.0002 1.4461 20. B(H 19,C 18) 1.0843 -0.000033 0.0000 1.0843 21. A(C 5,C 0,C 9) 121.69 0.000128 -0.07 121.62 22. A(C 1,C 0,C 9) 121.84 -0.000213 0.05 121.89 23. A(C 1,C 0,C 5) 115.71 0.000086 0.04 115.75 24. A(H 3,C 1,H 4) 105.34 -0.000039 0.17 105.51 25. A(H 2,C 1,H 3) 105.62 0.000034 0.03 105.64 26. A(H 2,C 1,H 4) 106.95 0.000206 -0.11 106.84 27. A(C 0,C 1,H 4) 110.73 -0.000157 -0.00 110.72 28. A(C 0,C 1,H 3) 114.30 -0.000091 0.03 114.33 29. A(C 0,C 1,H 2) 113.31 0.000067 -0.10 113.21 30. A(H 7,C 5,H 8) 105.66 0.000081 -0.03 105.64 31. A(H 6,C 5,H 8) 106.46 0.000007 0.00 106.46 32. A(C 0,C 5,H 8) 113.28 0.000054 -0.04 113.24 33. A(H 6,C 5,H 7) 105.63 0.000100 0.01 105.64 34. A(C 0,C 5,H 7) 114.28 -0.000147 0.06 114.34 35. A(C 0,C 5,H 6) 110.92 -0.000077 -0.01 110.90 36. A(C 10,C 9,C 18) 112.92 0.000150 0.01 112.93 37. A(C 0,C 9,C 18) 123.44 -0.000065 -0.01 123.43 38. A(C 0,C 9,C 10) 123.63 -0.000086 0.00 123.63 39. A(H 11,C 10,C 12) 118.08 0.000011 -0.02 118.06 40. A(C 9,C 10,C 12) 122.84 -0.000052 -0.01 122.83 41. A(C 9,C 10,H 11) 119.08 0.000040 0.03 119.10 42. A(H 13,C 12,C 14) 119.30 0.000042 0.00 119.30 43. A(C 10,C 12,C 14) 122.27 -0.000039 -0.01 122.26 44. A(C 10,C 12,H 13) 118.42 -0.000003 0.01 118.43 45. A(H 15,C 14,C 16) 121.74 -0.000033 -0.02 121.72 46. A(C 12,C 14,C 16) 116.62 -0.000007 0.02 116.65 47. A(C 12,C 14,H 15) 121.59 0.000040 -0.00 121.59 48. A(H 17,C 16,C 18) 118.30 0.000024 0.01 118.31 49. A(C 14,C 16,C 18) 122.32 0.000007 0.00 122.32 50. A(C 14,C 16,H 17) 119.38 -0.000031 -0.01 119.36 51. A(C 9,C 18,C 16) 122.79 -0.000058 -0.01 122.78 52. A(C 16,C 18,H 19) 118.11 0.000081 0.01 118.12 53. A(C 9,C 18,H 19) 119.10 -0.000023 -0.00 119.10 54. D(H 4,C 1,C 0,C 9) 156.23 -0.000014 -0.14 156.09 55. D(H 4,C 1,C 0,C 5) -33.56 0.000007 -0.01 -33.56 56. D(H 2,C 1,C 0,C 9) 36.07 -0.000213 0.07 36.14 57. D(H 2,C 1,C 0,C 5) -153.71 -0.000192 0.20 -153.51 58. D(H 3,C 1,C 0,C 5) 85.21 -0.000219 0.23 85.44 59. D(H 3,C 1,C 0,C 9) -85.00 -0.000240 0.09 -84.91 60. D(H 6,C 5,C 0,C 1) 33.39 0.000024 -0.58 32.81 61. D(H 8,C 5,C 0,C 1) 153.04 0.000015 -0.61 152.43 62. D(H 8,C 5,C 0,C 9) -36.73 -0.000000 -0.46 -37.19 63. D(H 7,C 5,C 0,C 1) -85.87 0.000053 -0.63 -86.50 64. D(H 7,C 5,C 0,C 9) 84.36 0.000037 -0.48 83.88 65. D(H 6,C 5,C 0,C 9) -156.38 0.000009 -0.43 -156.81 66. D(C 18,C 9,C 0,C 1) 173.94 -0.000012 0.08 174.02 67. D(C 10,C 9,C 0,C 5) -174.99 -0.000025 -0.06 -175.05 68. D(C 10,C 9,C 0,C 1) -5.35 -0.000009 0.09 -5.26 69. D(C 18,C 9,C 0,C 5) 4.31 -0.000027 -0.07 4.23 70. D(C 12,C 10,C 9,C 18) 5.19 -0.000006 0.01 5.20 71. D(C 12,C 10,C 9,C 0) -175.45 -0.000010 -0.01 -175.45 72. D(H 11,C 10,C 9,C 18) -175.57 0.000002 0.00 -175.57 73. D(H 11,C 10,C 9,C 0) 3.79 -0.000002 -0.02 3.77 74. D(C 14,C 12,C 10,H 11) 178.77 0.000003 -0.00 178.77 75. D(C 14,C 12,C 10,C 9) -1.99 0.000011 -0.01 -2.00 76. D(H 13,C 12,C 10,H 11) -0.38 -0.000000 0.00 -0.38 77. D(H 13,C 12,C 10,C 9) 178.86 0.000008 -0.01 178.85 78. D(C 16,C 14,C 12,H 13) 177.42 0.000005 0.00 177.42 79. D(C 16,C 14,C 12,C 10) -1.72 0.000001 0.00 -1.72 80. D(H 15,C 14,C 12,H 13) -0.07 -0.000000 0.00 -0.06 81. D(H 15,C 14,C 12,C 10) -179.21 -0.000004 0.01 -179.20 82. D(C 18,C 16,C 14,C 12) 1.78 -0.000006 0.01 1.79 83. D(H 17,C 16,C 14,H 15) 0.17 0.000002 -0.01 0.16 84. D(H 17,C 16,C 14,C 12) -177.32 -0.000005 -0.00 -177.32 85. D(C 18,C 16,C 14,H 15) 179.26 0.000001 0.01 179.27 86. D(H 19,C 18,C 16,H 17) 0.64 -0.000006 0.04 0.67 87. D(C 9,C 18,C 16,H 17) -179.02 -0.000002 -0.00 -179.03 88. D(C 9,C 18,C 16,C 14) 1.87 -0.000000 -0.01 1.86 89. D(H 19,C 18,C 9,C 10) 175.21 0.000005 -0.03 175.17 90. D(H 19,C 18,C 9,C 0) -4.15 0.000008 -0.02 -4.17 91. D(H 19,C 18,C 16,C 14) -178.47 -0.000004 0.02 -178.44 92. D(C 16,C 18,C 9,C 10) -5.13 0.000001 0.00 -5.13 93. D(C 16,C 18,C 9,C 0) 175.51 0.000005 0.02 175.52 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.219192 0.667377 -0.808669 C 1.095114 1.072620 -0.227651 H 1.025632 1.387313 0.818597 H 1.590021 1.908180 -0.758343 H 1.807852 0.240122 -0.262259 C -0.156703 -0.309732 -1.934807 H 0.687663 -0.997856 -1.809279 H -0.020192 0.151632 -2.932363 H -1.054290 -0.931674 -2.017586 C -1.397851 1.308284 -0.468571 C -1.486953 2.336564 0.543920 H -0.580363 2.676514 1.031290 C -2.680579 2.898649 0.932975 H -2.666529 3.654416 1.715780 C -3.899477 2.543943 0.345580 H -4.831669 3.002900 0.651751 C -3.846693 1.608091 -0.692488 H -4.763467 1.333213 -1.210196 C -2.667946 1.028787 -1.101009 H -2.702047 0.330597 -1.929893 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.414213 1.261161 -1.528163 1 C 6.0000 0 12.011 2.069466 2.026959 -0.430198 2 H 1.0000 0 1.008 1.938163 2.621643 1.546923 3 H 1.0000 0 1.008 3.004705 3.605938 -1.433060 4 H 1.0000 0 1.008 3.416345 0.453764 -0.495598 5 C 6.0000 0 12.011 -0.296127 -0.585309 -3.656255 6 H 1.0000 0 1.008 1.299494 -1.885675 -3.419043 7 H 1.0000 0 1.008 -0.038158 0.286544 -5.541362 8 H 1.0000 0 1.008 -1.992318 -1.760610 -3.812685 9 C 6.0000 0 12.011 -2.641556 2.472298 -0.885471 10 C 6.0000 0 12.011 -2.809934 4.415466 1.027860 11 H 1.0000 0 1.008 -1.096728 5.057879 1.948856 12 C 6.0000 0 12.011 -5.065561 5.477653 1.763068 13 H 1.0000 0 1.008 -5.039010 6.905845 3.242355 14 C 6.0000 0 12.011 -7.368944 4.807355 0.653052 15 H 1.0000 0 1.008 -9.130531 5.674658 1.231631 16 C 6.0000 0 12.011 -7.269196 3.038851 -1.308614 17 H 1.0000 0 1.008 -9.001647 2.519407 -2.286939 18 C 6.0000 0 12.011 -5.041687 1.944125 -2.080605 19 H 1.0000 0 1.008 -5.106129 0.624739 -3.646969 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493052156315 0.00000000 0.00000000 H 2 1 0 1.094757444879 113.20701797 0.00000000 H 2 1 3 1.106673490249 114.32925971 238.94776839 H 2 1 3 1.096469991256 110.72297131 119.94582064 C 1 2 3 1.492257987440 115.75546256 206.49168852 H 6 1 2 1.096460701238 110.90297400 32.81251283 H 6 1 2 1.107524291245 114.33795383 273.50279318 H 6 1 2 1.095137329236 113.23995940 152.42758826 C 1 2 3 1.384075603575 121.89274066 36.14052739 C 10 1 2 1.445834656112 123.63373250 354.74194781 H 11 10 1 1.083974392437 119.10148419 3.77076355 C 11 10 1 1.375517392706 122.83142516 184.54782454 H 13 11 10 1.088193044710 118.42879016 178.85171307 C 13 11 10 1.398771299670 122.26097114 357.99641370 H 15 13 11 1.083219188085 121.58569897 180.79787615 C 15 13 11 1.398639342858 116.64537371 358.28413755 H 17 15 13 1.088142224255 119.36345364 182.67943236 C 17 15 13 1.375472913430 122.31594664 1.78613726 H 19 17 15 1.084287555320 118.11794022 181.55860459 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.821459679096 0.00000000 0.00000000 H 2 1 0 2.068791753893 113.20701797 0.00000000 H 2 1 3 2.091309816241 114.32925971 238.94776839 H 2 1 3 2.072027997536 110.72297131 119.94582064 C 1 2 3 2.819958917418 115.75546256 206.49168852 H 6 1 2 2.072010441947 110.90297400 32.81251283 H 6 1 2 2.092917597119 114.33795383 273.50279318 H 6 1 2 2.069509631289 113.23995940 152.42758826 C 1 2 3 2.615523839399 121.89274066 36.14052739 C 10 1 2 2.732231534985 123.63373250 354.74194781 H 11 10 1 2.048414737890 119.10148419 3.77076355 C 11 10 1 2.599351164660 122.83142516 184.54782454 H 13 11 10 2.056386835340 118.42879016 178.85171307 C 13 11 10 2.643294680365 122.26097114 357.99641370 H 15 13 11 2.046987608489 121.58569897 180.79787615 C 15 13 11 2.643045318129 116.64537371 358.28413755 H 17 15 13 2.056290798597 119.36345364 182.67943236 C 17 15 13 2.599267111009 122.31594664 1.78613726 H 19 17 15 2.049006529974 118.11794022 181.55860459 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.655e-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 ... 0.011 sec Total time needed ... 0.028 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21664 ( 0.0 sec) 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 ... 21664 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.11 (69.31%) Average number of basis functions per batch ... 244.53 (70.88%) Average number of large shells per batch ... 78.58 (79.28%) Average number of large basis fcns per batch ... 191.11 (78.15%) Maximum spatial batch extension ... 17.93, 18.68, 17.44 au Average spatial batch extension ... 0.35, 0.39, 0.35 au Time for grid setup = 0.092 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8018 ( 0.0 sec) 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 ... 8018 Total number of batches ... 136 Average number of points per batch ... 58 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.00 (71.33%) Average number of basis functions per batch ... 253.11 (73.37%) Average number of large shells per batch ... 81.56 (79.96%) Average number of large basis fcns per batch ... 199.78 (78.93%) Maximum spatial batch extension ... 11.06, 13.72, 13.98 au Average spatial batch extension ... 0.36, 0.40, 0.36 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10214 ( 0.0 sec) 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 ... 10214 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.55 (71.71%) Average number of basis functions per batch ... 253.73 (73.54%) Average number of large shells per batch ... 82.00 (79.96%) Average number of large basis fcns per batch ... 200.55 (79.04%) Maximum spatial batch extension ... 7.43, 8.57, 9.96 au Average spatial batch extension ... 0.31, 0.34, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18894 ( 0.0 sec) 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 ... 18894 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.30 (70.14%) Average number of basis functions per batch ... 247.20 (71.65%) Average number of large shells per batch ... 79.70 (79.46%) Average number of large basis fcns per batch ... 194.25 (78.58%) Maximum spatial batch extension ... 17.10, 17.85, 17.02 au Average spatial batch extension ... 0.37, 0.42, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.325 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 608 GEPOL Volume ... 1134.3448 GEPOL Surface-area ... 622.9898 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 -348.9618503876 0.000000000000 0.00018803 0.00000288 0.0004030 0.000612205 1 -348.9618537602 -0.000003372634 0.00033367 0.00000523 0.0003640 0.000553293 *** 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 2 -348.96185928 -0.0000055181 0.000291 0.000291 0.000524 0.000008 *** Restarting incremental Fock matrix formation *** 3 -348.96186557 -0.0000062960 0.000175 0.000339 0.000784 0.000012 4 -348.96186910 -0.0000035234 0.000013 0.000046 0.000034 0.000001 5 -348.96186909 0.0000000083 0.000020 0.000046 0.000017 0.000000 6 -348.96186911 -0.0000000251 0.000007 0.000023 0.000005 0.000000 7 -348.96186911 0.0000000012 0.000009 0.000013 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84247 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84247 Total number of batches ... 1324 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.70 (66.22%) Average number of basis functions per batch ... 231.84 (67.20%) Average number of large shells per batch ... 73.78 (77.91%) Average number of large basis fcns per batch ... 178.19 (76.86%) Maximum spatial batch extension ... 17.12, 17.02, 14.32 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000188394 Integrated number of electrons ... 65.999978089 Previous integrated no of electrons ... 65.999417374 Old exchange energy = -5.896629764 Eh New exchange energy = -5.896650708 Eh Exchange energy change after final integration = -0.000020944 Eh Total energy after final integration = -348.962078456 Eh Final COS-X integration done in = 4.252 sec Total Energy : -348.96207846 Eh -9495.74091 eV Last Energy change ... -5.5385e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 -348.962078456412 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000047237 -0.000032095 -0.000191990 2 C : 0.000263327 0.000080534 0.000293584 3 H : -0.000195624 0.000034665 -0.000026120 4 H : -0.000090179 -0.000157899 -0.000101106 5 H : -0.000256638 -0.000195440 0.000114826 6 C : -0.000188707 0.000031056 -0.000210674 7 H : -0.000081592 -0.000038562 0.000085688 8 H : -0.000014847 0.000057607 0.000012191 9 H : -0.000037919 0.000039333 0.000021593 10 C : -0.000389727 -0.000104488 0.000219985 11 C : 0.000251782 -0.000197402 -0.000078067 12 H : -0.000124410 -0.000015123 0.000076141 13 C : -0.000304485 0.000073530 0.000063663 14 H : -0.000049534 -0.000029761 0.000026753 15 C : 0.000103702 -0.000032209 -0.000043694 16 H : -0.000085332 0.000011290 -0.000038911 17 C : 0.000043677 0.000070312 0.000031074 18 H : -0.000092664 0.000074706 -0.000021880 19 C : -0.000048654 -0.000021099 -0.000044168 20 H : -0.000026449 0.000043758 -0.000008015 Difference to translation invariance: : -0.0013715101 -0.0003072878 0.0001808734 Norm of the cartesian gradient ... 0.0010031554 RMS gradient ... 0.0001295068 MAX gradient ... 0.0003897271 ------- TIMINGS ------- Total SCF gradient time ... 8.508 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.785 sec ( 9.2%) COSX gradient .... 4.305 sec ( 50.6%) XC gradient .... 2.378 sec ( 28.0%) CPCM gradient .... 0.448 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.436 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962078456 Eh Current gradient norm .... 0.001003155 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 .... 0.999848906 Lowest eigenvalues of augmented Hessian: -0.000002152 0.003305480 0.007188546 0.016736996 0.020046453 Length of the computed step .... 0.017385554 The final length of the internal step .... 0.017385554 Converting the step to cartesian space: Initial RMS(Int)= 0.0018027980 Transforming coordinates: Iter 0: RMS(Cart)= 0.0030640980 RMS(Int)= 0.0018026410 Iter 1: RMS(Cart)= 0.0000095205 RMS(Int)= 0.0000073830 Iter 2: RMS(Cart)= 0.0000000617 RMS(Int)= 0.0000000372 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000127618 0.0000050000 NO RMS gradient 0.0000645701 0.0001000000 YES MAX gradient 0.0001655944 0.0003000000 YES RMS step 0.0018027980 0.0020000000 YES MAX step 0.0076771040 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.08 Max(Dihed) 0.44 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4931 0.000073 -0.0002 1.4929 2. B(H 2,C 1) 1.0948 -0.000029 0.0001 1.0949 3. B(H 3,C 1) 1.1067 -0.000009 -0.0001 1.1066 4. B(H 4,C 1) 1.0965 -0.000019 -0.0000 1.0965 5. B(C 5,C 0) 1.4923 -0.000023 0.0002 1.4924 6. B(H 6,C 5) 1.0965 0.000021 -0.0001 1.0964 7. B(H 7,C 5) 1.1075 0.000026 -0.0001 1.1075 8. B(H 8,C 5) 1.0951 -0.000062 0.0002 1.0953 9. B(C 9,C 0) 1.3841 0.000003 -0.0000 1.3840 10. B(C 10,C 9) 1.4458 -0.000061 0.0001 1.4459 11. B(H 11,C 10) 1.0840 -0.000021 0.0000 1.0840 12. B(C 12,C 10) 1.3755 0.000148 -0.0000 1.3755 13. B(H 13,C 12) 1.0882 -0.000002 -0.0000 1.0882 14. B(C 14,C 12) 1.3988 -0.000096 -0.0001 1.3987 15. B(H 15,C 14) 1.0832 0.000012 -0.0000 1.0832 16. B(C 16,C 14) 1.3986 -0.000081 0.0001 1.3987 17. B(H 17,C 16) 1.0881 0.000016 -0.0000 1.0881 18. B(C 18,C 16) 1.3755 -0.000071 -0.0000 1.3755 19. B(C 18,C 9) 1.4461 -0.000122 0.0002 1.4463 20. B(H 19,C 18) 1.0843 -0.000023 0.0000 1.0843 21. A(C 5,C 0,C 9) 121.62 0.000028 -0.06 121.56 22. A(C 1,C 0,C 9) 121.89 -0.000026 0.02 121.91 23. A(C 1,C 0,C 5) 115.76 0.000001 0.02 115.78 24. A(H 3,C 1,H 4) 105.51 0.000150 0.04 105.55 25. A(H 2,C 1,H 3) 105.64 0.000115 -0.02 105.62 26. A(H 2,C 1,H 4) 106.84 0.000118 -0.08 106.76 27. A(C 0,C 1,H 4) 110.72 -0.000166 0.04 110.76 28. A(C 0,C 1,H 3) 114.33 -0.000125 0.05 114.38 29. A(C 0,C 1,H 2) 113.21 -0.000054 -0.03 113.17 30. A(H 7,C 5,H 8) 105.64 0.000064 -0.04 105.60 31. A(H 6,C 5,H 8) 106.46 0.000029 0.00 106.47 32. A(C 0,C 5,H 8) 113.24 -0.000015 -0.02 113.22 33. A(H 6,C 5,H 7) 105.64 0.000066 -0.00 105.64 34. A(C 0,C 5,H 7) 114.34 -0.000038 0.04 114.38 35. A(C 0,C 5,H 6) 110.90 -0.000091 0.02 110.92 36. A(C 10,C 9,C 18) 112.93 0.000113 -0.01 112.92 37. A(C 0,C 9,C 18) 123.43 -0.000038 -0.00 123.43 38. A(C 0,C 9,C 10) 123.63 -0.000074 0.01 123.65 39. A(H 11,C 10,C 12) 118.06 -0.000037 0.00 118.07 40. A(C 9,C 10,C 12) 122.83 -0.000078 0.00 122.83 41. A(C 9,C 10,H 11) 119.10 0.000115 -0.01 119.09 42. A(H 13,C 12,C 14) 119.30 0.000043 -0.01 119.30 43. A(C 10,C 12,C 14) 122.26 -0.000064 0.00 122.26 44. A(C 10,C 12,H 13) 118.43 0.000021 0.00 118.43 45. A(H 15,C 14,C 16) 121.72 -0.000072 0.00 121.72 46. A(C 12,C 14,C 16) 116.65 0.000063 0.01 116.65 47. A(C 12,C 14,H 15) 121.59 0.000009 -0.01 121.58 48. A(H 17,C 16,C 18) 118.31 0.000026 0.00 118.32 49. A(C 14,C 16,C 18) 122.32 0.000032 -0.01 122.31 50. A(C 14,C 16,H 17) 119.36 -0.000058 0.00 119.37 51. A(C 9,C 18,C 16) 122.78 -0.000065 0.01 122.78 52. A(C 16,C 18,H 19) 118.12 0.000071 -0.01 118.11 53. A(C 9,C 18,H 19) 119.10 -0.000006 0.00 119.11 54. D(H 4,C 1,C 0,C 9) 156.09 -0.000149 -0.04 156.05 55. D(H 4,C 1,C 0,C 5) -33.56 -0.000129 0.01 -33.55 56. D(H 2,C 1,C 0,C 9) 36.14 -0.000145 0.06 36.20 57. D(H 2,C 1,C 0,C 5) -153.51 -0.000126 0.11 -153.40 58. D(H 3,C 1,C 0,C 5) 85.44 -0.000141 0.12 85.56 59. D(H 3,C 1,C 0,C 9) -84.91 -0.000161 0.08 -84.83 60. D(H 6,C 5,C 0,C 1) 32.81 0.000021 -0.41 32.41 61. D(H 8,C 5,C 0,C 1) 152.43 -0.000017 -0.41 152.02 62. D(H 8,C 5,C 0,C 9) -37.19 -0.000002 -0.35 -37.55 63. D(H 7,C 5,C 0,C 1) -86.50 0.000027 -0.44 -86.94 64. D(H 7,C 5,C 0,C 9) 83.88 0.000042 -0.39 83.50 65. D(H 6,C 5,C 0,C 9) -156.81 0.000035 -0.35 -157.16 66. D(C 18,C 9,C 0,C 1) 174.02 0.000001 0.04 174.06 67. D(C 10,C 9,C 0,C 5) -175.05 -0.000011 -0.05 -175.09 68. D(C 10,C 9,C 0,C 1) -5.26 0.000007 0.02 -5.24 69. D(C 18,C 9,C 0,C 5) 4.23 -0.000017 -0.03 4.20 70. D(C 12,C 10,C 9,C 18) 5.20 -0.000003 -0.00 5.20 71. D(C 12,C 10,C 9,C 0) -175.45 -0.000009 0.02 -175.43 72. D(H 11,C 10,C 9,C 18) -175.58 0.000001 -0.01 -175.58 73. D(H 11,C 10,C 9,C 0) 3.77 -0.000005 0.01 3.78 74. D(C 14,C 12,C 10,H 11) 178.77 -0.000000 0.01 178.77 75. D(C 14,C 12,C 10,C 9) -2.00 0.000005 -0.00 -2.01 76. D(H 13,C 12,C 10,H 11) -0.38 -0.000000 0.00 -0.38 77. D(H 13,C 12,C 10,C 9) 178.85 0.000005 -0.00 178.85 78. D(C 16,C 14,C 12,H 13) 177.42 0.000003 -0.00 177.42 79. D(C 16,C 14,C 12,C 10) -1.72 0.000003 -0.00 -1.72 80. D(H 15,C 14,C 12,H 13) -0.06 0.000000 0.00 -0.06 81. D(H 15,C 14,C 12,C 10) -179.20 0.000001 0.00 -179.20 82. D(C 18,C 16,C 14,C 12) 1.79 -0.000002 0.01 1.79 83. D(H 17,C 16,C 14,H 15) 0.16 -0.000000 -0.00 0.16 84. D(H 17,C 16,C 14,C 12) -177.32 -0.000005 0.00 -177.32 85. D(C 18,C 16,C 14,H 15) 179.27 0.000003 0.00 179.27 86. D(H 19,C 18,C 16,H 17) 0.67 0.000004 0.01 0.68 87. D(C 9,C 18,C 16,H 17) -179.02 0.000000 -0.00 -179.03 88. D(C 9,C 18,C 16,C 14) 1.86 -0.000002 -0.01 1.85 89. D(H 19,C 18,C 9,C 10) 175.17 -0.000002 -0.01 175.17 90. D(H 19,C 18,C 9,C 0) -4.17 0.000004 -0.02 -4.20 91. D(H 19,C 18,C 16,C 14) -178.44 0.000002 0.00 -178.44 92. D(C 16,C 18,C 9,C 10) -5.13 0.000002 0.00 -5.12 93. D(C 16,C 18,C 9,C 0) 175.52 0.000008 -0.01 175.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.218633 0.667924 -0.808700 C 1.095680 1.072198 -0.227450 H 1.025807 1.385311 0.819383 H 1.591102 1.908552 -0.756265 H 1.808280 0.239560 -0.261490 C -0.157385 -0.309640 -1.934751 H 0.690326 -0.994237 -1.813162 H -0.028153 0.151069 -2.933498 H -1.053038 -0.935311 -2.012654 C -1.397304 1.308846 -0.468800 C -1.486902 2.337030 0.543859 H -0.580427 2.677012 1.031478 C -2.680731 2.898762 0.932790 H -2.667078 3.654386 1.715738 C -3.899401 2.543904 0.345183 H -4.831667 3.002701 0.651360 C -3.846369 1.608218 -0.693143 H -4.762980 1.333283 -1.211050 C -2.667446 1.029189 -1.101480 H -2.701349 0.331183 -1.930568 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.413157 1.262194 -1.528221 1 C 6.0000 0 12.011 2.070535 2.026160 -0.429818 2 H 1.0000 0 1.008 1.938494 2.617858 1.548409 3 H 1.0000 0 1.008 3.006748 3.606641 -1.429133 4 H 1.0000 0 1.008 3.417154 0.452702 -0.494144 5 C 6.0000 0 12.011 -0.297415 -0.585136 -3.656150 6 H 1.0000 0 1.008 1.304528 -1.878835 -3.426380 7 H 1.0000 0 1.008 -0.053202 0.285479 -5.543507 8 H 1.0000 0 1.008 -1.989954 -1.767482 -3.803365 9 C 6.0000 0 12.011 -2.640522 2.473360 -0.885904 10 C 6.0000 0 12.011 -2.809838 4.416347 1.027745 11 H 1.0000 0 1.008 -1.096849 5.058819 1.949211 12 C 6.0000 0 12.011 -5.065847 5.477867 1.762718 13 H 1.0000 0 1.008 -5.040048 6.905788 3.242275 14 C 6.0000 0 12.011 -7.368800 4.807282 0.652301 15 H 1.0000 0 1.008 -9.130527 5.674283 1.230892 16 C 6.0000 0 12.011 -7.268584 3.039091 -1.309850 17 H 1.0000 0 1.008 -9.000728 2.519539 -2.288553 18 C 6.0000 0 12.011 -5.040743 1.944885 -2.081495 19 H 1.0000 0 1.008 -5.104810 0.625846 -3.648245 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492885583573 0.00000000 0.00000000 H 2 1 0 1.094888237153 113.17347742 0.00000000 H 2 1 3 1.106606381140 114.37788548 238.96117777 H 2 1 3 1.096468867006 110.75901023 119.84489679 C 1 2 3 1.492439678736 115.78595987 206.60290908 H 6 1 2 1.096389976637 110.91924732 32.40414939 H 6 1 2 1.107451673830 114.37720071 273.06189104 H 6 1 2 1.095320284801 113.21995162 152.02046614 C 1 2 3 1.384043651146 121.91958379 36.20391959 C 10 1 2 1.445915004894 123.64614761 354.75700871 H 11 10 1 1.084000419263 119.09449776 3.78054058 C 11 10 1 1.375512949188 122.83405476 184.56518553 H 13 11 10 1.088191406143 118.43251954 178.84755620 C 13 11 10 1.398700688221 122.26308904 357.99461937 H 15 13 11 1.083217296768 121.57848536 180.79942043 C 15 13 11 1.398728298538 116.65039631 358.28173495 H 17 15 13 1.088114863362 119.36784209 182.68292137 C 17 15 13 1.375453367982 122.30930192 1.79352228 H 19 17 15 1.084319089509 118.11145418 181.56096537 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.821144902232 0.00000000 0.00000000 H 2 1 0 2.069038915470 113.17347742 0.00000000 H 2 1 3 2.091182998404 114.37788548 238.96117777 H 2 1 3 2.072025873012 110.75901023 119.84489679 C 1 2 3 2.820302264209 115.78595987 206.60290908 H 6 1 2 2.071876791821 110.91924732 32.40414939 H 6 1 2 2.092780370091 114.37720071 273.06189104 H 6 1 2 2.069855367202 113.21995162 152.02046614 C 1 2 3 2.615463458058 121.91958379 36.20391959 C 10 1 2 2.732383372177 123.64614761 354.75700871 H 11 10 1 2.048463921462 119.09449776 3.78054058 C 11 10 1 2.599342767628 122.83405476 184.56518553 H 13 11 10 2.056383738897 118.43251954 178.84755620 C 13 11 10 2.643161244064 122.26308904 357.99461937 H 15 13 11 2.046984034417 121.57848536 180.79942043 C 15 13 11 2.643213420003 116.65039631 358.28173495 H 17 15 13 2.056239094004 119.36784209 182.68292137 C 17 15 13 2.599230175465 122.30930192 1.79352228 H 19 17 15 2.049066120955 118.11145418 181.56096537 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.657e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21665 ( 0.0 sec) 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 ... 21665 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.29 (69.43%) Average number of basis functions per batch ... 245.11 (71.05%) Average number of large shells per batch ... 78.87 (79.43%) Average number of large basis fcns per batch ... 192.11 (78.38%) Maximum spatial batch extension ... 17.93, 18.68, 17.43 au Average spatial batch extension ... 0.34, 0.36, 0.33 au Time for grid setup = 0.092 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8017 ( 0.0 sec) 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 ... 8017 Total number of batches ... 136 Average number of points per batch ... 58 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.00 (71.33%) Average number of basis functions per batch ... 253.11 (73.37%) Average number of large shells per batch ... 81.61 (80.01%) Average number of large basis fcns per batch ... 199.83 (78.95%) Maximum spatial batch extension ... 11.06, 12.66, 13.98 au Average spatial batch extension ... 0.37, 0.39, 0.36 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10215 ( 0.0 sec) 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 ... 10215 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.68 (71.81%) Average number of basis functions per batch ... 253.95 (73.61%) Average number of large shells per batch ... 82.14 (79.99%) Average number of large basis fcns per batch ... 200.95 (79.13%) Maximum spatial batch extension ... 7.43, 8.57, 9.97 au Average spatial batch extension ... 0.31, 0.34, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18893 ( 0.0 sec) 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 ... 18893 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.30 (70.14%) Average number of basis functions per batch ... 247.35 (71.70%) Average number of large shells per batch ... 79.73 (79.49%) Average number of large basis fcns per batch ... 194.53 (78.64%) Maximum spatial batch extension ... 17.10, 17.84, 16.63 au Average spatial batch extension ... 0.37, 0.41, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.319 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 608 GEPOL Volume ... 1134.8245 GEPOL Surface-area ... 623.3398 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 -348.96186489 -348.9618648945 0.000294 0.000294 0.000116 0.000002 *** Restarting incremental Fock matrix formation *** 1 -348.96186658 -0.0000016831 0.000266 0.000481 0.001034 0.000018 2 -348.96187422 -0.0000076425 0.000014 0.000063 0.000063 0.000001 3 -348.96187423 -0.0000000147 0.000013 0.000038 0.000023 0.000001 4 -348.96187424 -0.0000000083 0.000008 0.000025 0.000012 0.000000 5 -348.96187425 -0.0000000094 0.000003 0.000012 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84248 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84248 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.99 (66.43%) Average number of basis functions per batch ... 232.80 (67.48%) Average number of large shells per batch ... 74.00 (77.90%) Average number of large basis fcns per batch ... 178.77 (76.79%) Maximum spatial batch extension ... 17.12, 17.02, 14.32 au Average spatial batch extension ... 0.23, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000192573 Integrated number of electrons ... 65.999978954 Previous integrated no of electrons ... 65.999406548 Old exchange energy = -5.896607303 Eh New exchange energy = -5.896627971 Eh Exchange energy change after final integration = -0.000020669 Eh Total energy after final integration = -348.962087494 Eh Final COS-X integration done in = 4.244 sec Total Energy : -348.96208749 Eh -9495.74115 eV Last Energy change ... 9.8817e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962087493539 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000016114 0.000078509 0.000021345 2 C : 0.000244557 0.000044569 -0.000032988 3 H : -0.000174608 -0.000023169 0.000014044 4 H : -0.000102565 -0.000140598 -0.000045889 5 H : -0.000245166 -0.000199050 0.000236137 6 C : -0.000095161 0.000061499 -0.000236642 7 H : -0.000079489 -0.000038198 0.000036559 8 H : -0.000026375 -0.000003348 0.000010814 9 H : -0.000081400 0.000028773 0.000015347 10 C : -0.000268217 -0.000156419 0.000142281 11 C : 0.000190799 -0.000145858 -0.000042947 12 H : -0.000120373 -0.000013797 0.000078844 13 C : -0.000343585 0.000063404 0.000048356 14 H : -0.000059357 -0.000030603 0.000025084 15 C : 0.000153424 0.000022418 0.000036863 16 H : -0.000077277 0.000016311 -0.000032899 17 C : 0.000026119 -0.000004411 -0.000062958 18 H : -0.000079312 0.000076426 -0.000017918 19 C : -0.000168966 0.000006830 -0.000015153 20 H : -0.000045818 0.000041383 -0.000023751 Difference to translation invariance: : -0.0013688834 -0.0003153275 0.0001545286 Norm of the cartesian gradient ... 0.0008859671 RMS gradient ... 0.0001143779 MAX gradient ... 0.0003435847 ------- TIMINGS ------- Total SCF gradient time ... 8.523 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.142 sec ( 1.7%) RI-J Coulomb gradient .... 0.785 sec ( 9.2%) COSX gradient .... 4.286 sec ( 50.3%) XC gradient .... 2.404 sec ( 28.2%) CPCM gradient .... 0.452 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.440 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962087494 Eh Current gradient norm .... 0.000885967 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 .... 0.999825142 Lowest eigenvalues of augmented Hessian: -0.000002022 0.002514350 0.006993143 0.016739472 0.020095225 Length of the computed step .... 0.018703130 The final length of the internal step .... 0.018703130 Converting the step to cartesian space: Initial RMS(Int)= 0.0019394242 Transforming coordinates: Iter 0: RMS(Cart)= 0.0033271105 RMS(Int)= 0.0019393555 Iter 1: RMS(Cart)= 0.0000114470 RMS(Int)= 0.0000088840 Iter 2: RMS(Cart)= 0.0000000818 RMS(Int)= 0.0000000495 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000090371 0.0000050000 NO RMS gradient 0.0000580086 0.0001000000 YES MAX gradient 0.0002116233 0.0003000000 YES RMS step 0.0019394242 0.0020000000 YES MAX step 0.0081067378 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.08 Max(Dihed) 0.46 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4929 0.000013 -0.0002 1.4927 2. B(H 2,C 1) 1.0949 -0.000007 0.0001 1.0950 3. B(H 3,C 1) 1.1066 -0.000029 0.0000 1.1066 4. B(H 4,C 1) 1.0965 -0.000013 0.0000 1.0965 5. B(C 5,C 0) 1.4924 0.000061 0.0001 1.4925 6. B(H 6,C 5) 1.0964 0.000017 -0.0001 1.0963 7. B(H 7,C 5) 1.1075 -0.000002 -0.0000 1.1074 8. B(H 8,C 5) 1.0953 -0.000021 0.0002 1.0955 9. B(C 9,C 0) 1.3840 0.000059 -0.0001 1.3840 10. B(C 10,C 9) 1.4459 0.000022 0.0000 1.4459 11. B(H 11,C 10) 1.0840 -0.000016 0.0000 1.0840 12. B(C 12,C 10) 1.3755 0.000156 -0.0001 1.3754 13. B(H 13,C 12) 1.0882 -0.000003 0.0000 1.0882 14. B(C 14,C 12) 1.3987 -0.000154 0.0001 1.3988 15. B(H 15,C 14) 1.0832 0.000010 -0.0000 1.0832 16. B(C 16,C 14) 1.3987 -0.000007 0.0001 1.3988 17. B(H 17,C 16) 1.0881 0.000002 -0.0000 1.0881 18. B(C 18,C 16) 1.3755 -0.000095 0.0001 1.3755 19. B(C 18,C 9) 1.4463 0.000004 0.0001 1.4464 20. B(H 19,C 18) 1.0843 -0.000010 0.0000 1.0844 21. A(C 5,C 0,C 9) 121.57 -0.000021 -0.05 121.52 22. A(C 1,C 0,C 9) 121.92 0.000083 0.00 121.92 23. A(C 1,C 0,C 5) 115.79 -0.000059 0.03 115.81 24. A(H 3,C 1,H 4) 105.55 0.000160 -0.00 105.55 25. A(H 2,C 1,H 3) 105.62 0.000101 -0.04 105.59 26. A(H 2,C 1,H 4) 106.76 0.000020 -0.08 106.68 27. A(C 0,C 1,H 4) 110.76 -0.000091 0.05 110.81 28. A(C 0,C 1,H 3) 114.38 -0.000072 0.06 114.44 29. A(C 0,C 1,H 2) 113.17 -0.000091 -0.01 113.17 30. A(H 7,C 5,H 8) 105.60 0.000033 -0.04 105.56 31. A(H 6,C 5,H 8) 106.47 0.000027 0.00 106.47 32. A(C 0,C 5,H 8) 113.22 -0.000053 -0.00 113.22 33. A(H 6,C 5,H 7) 105.64 0.000011 -0.01 105.63 34. A(C 0,C 5,H 7) 114.38 0.000031 0.02 114.40 35. A(C 0,C 5,H 6) 110.92 -0.000042 0.03 110.95 36. A(C 10,C 9,C 18) 112.92 0.000040 -0.01 112.91 37. A(C 0,C 9,C 18) 123.43 -0.000003 -0.01 123.42 38. A(C 0,C 9,C 10) 123.65 -0.000036 0.02 123.67 39. A(H 11,C 10,C 12) 118.07 -0.000052 0.02 118.08 40. A(C 9,C 10,C 12) 122.83 -0.000051 0.01 122.84 41. A(C 9,C 10,H 11) 119.09 0.000103 -0.03 119.07 42. A(H 13,C 12,C 14) 119.30 0.000023 -0.01 119.29 43. A(C 10,C 12,C 14) 122.26 -0.000047 0.01 122.27 44. A(C 10,C 12,H 13) 118.43 0.000024 0.00 118.43 45. A(H 15,C 14,C 16) 121.72 -0.000066 0.01 121.74 46. A(C 12,C 14,C 16) 116.65 0.000074 -0.01 116.64 47. A(C 12,C 14,H 15) 121.58 -0.000007 -0.01 121.57 48. A(H 17,C 16,C 18) 118.32 0.000030 -0.01 118.31 49. A(C 14,C 16,C 18) 122.31 0.000018 -0.01 122.30 50. A(C 14,C 16,H 17) 119.37 -0.000047 0.01 119.38 51. A(C 9,C 18,C 16) 122.78 -0.000033 0.01 122.79 52. A(C 16,C 18,H 19) 118.11 0.000035 -0.01 118.10 53. A(C 9,C 18,H 19) 119.11 -0.000002 0.00 119.11 54. D(H 4,C 1,C 0,C 9) 156.05 -0.000212 0.04 156.09 55. D(H 4,C 1,C 0,C 5) -33.55 -0.000194 0.01 -33.54 56. D(H 2,C 1,C 0,C 9) 36.20 -0.000111 0.11 36.31 57. D(H 2,C 1,C 0,C 5) -153.40 -0.000094 0.07 -153.32 58. D(H 3,C 1,C 0,C 5) 85.56 -0.000102 0.09 85.65 59. D(H 3,C 1,C 0,C 9) -84.83 -0.000120 0.12 -84.71 60. D(H 6,C 5,C 0,C 1) 32.40 0.000009 -0.40 32.00 61. D(H 8,C 5,C 0,C 1) 152.02 -0.000022 -0.39 151.63 62. D(H 8,C 5,C 0,C 9) -37.54 0.000006 -0.42 -37.96 63. D(H 7,C 5,C 0,C 1) -86.94 0.000004 -0.43 -87.37 64. D(H 7,C 5,C 0,C 9) 83.50 0.000032 -0.46 83.03 65. D(H 6,C 5,C 0,C 9) -157.16 0.000038 -0.44 -157.60 66. D(C 18,C 9,C 0,C 1) 174.05 0.000010 -0.02 174.04 67. D(C 10,C 9,C 0,C 5) -175.09 -0.000010 0.01 -175.08 68. D(C 10,C 9,C 0,C 1) -5.24 0.000006 -0.01 -5.26 69. D(C 18,C 9,C 0,C 5) 4.21 -0.000006 0.01 4.22 70. D(C 12,C 10,C 9,C 18) 5.20 -0.000004 0.01 5.21 71. D(C 12,C 10,C 9,C 0) -175.43 -0.000001 0.01 -175.43 72. D(H 11,C 10,C 9,C 18) -175.58 -0.000003 0.00 -175.58 73. D(H 11,C 10,C 9,C 0) 3.78 -0.000000 -0.00 3.78 74. D(C 14,C 12,C 10,H 11) 178.77 0.000001 0.00 178.77 75. D(C 14,C 12,C 10,C 9) -2.01 0.000003 -0.01 -2.01 76. D(H 13,C 12,C 10,H 11) -0.38 0.000001 0.00 -0.37 77. D(H 13,C 12,C 10,C 9) 178.85 0.000003 -0.01 178.84 78. D(C 16,C 14,C 12,H 13) 177.42 0.000001 -0.00 177.42 79. D(C 16,C 14,C 12,C 10) -1.72 0.000001 -0.00 -1.72 80. D(H 15,C 14,C 12,H 13) -0.06 0.000001 0.00 -0.06 81. D(H 15,C 14,C 12,C 10) -179.20 0.000001 0.00 -179.20 82. D(C 18,C 16,C 14,C 12) 1.79 0.000001 0.01 1.80 83. D(H 17,C 16,C 14,H 15) 0.16 -0.000001 0.00 0.16 84. D(H 17,C 16,C 14,C 12) -177.32 -0.000003 0.01 -177.31 85. D(C 18,C 16,C 14,H 15) 179.27 0.000002 0.00 179.27 86. D(H 19,C 18,C 16,H 17) 0.68 0.000005 -0.01 0.67 87. D(C 9,C 18,C 16,H 17) -179.03 -0.000000 -0.00 -179.03 88. D(C 9,C 18,C 16,C 14) 1.85 -0.000003 -0.00 1.85 89. D(H 19,C 18,C 9,C 10) 175.17 -0.000001 -0.00 175.17 90. D(H 19,C 18,C 9,C 0) -4.20 -0.000004 0.00 -4.20 91. D(H 19,C 18,C 16,C 14) -178.44 0.000002 -0.01 -178.45 92. D(C 16,C 18,C 9,C 10) -5.12 0.000004 -0.01 -5.13 93. D(C 16,C 18,C 9,C 0) 175.51 0.000001 -0.00 175.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.218295 0.667666 -0.808149 C 1.095943 1.071693 -0.227064 H 1.026298 1.383330 0.820351 H 1.591457 1.909122 -0.754117 H 1.809300 0.239675 -0.261143 C -0.158125 -0.309627 -1.934578 H 0.693372 -0.990218 -1.817905 H -0.036880 0.151324 -2.934169 H -1.051401 -0.939553 -2.007935 C -1.396831 1.308872 -0.468553 C -1.486928 2.337195 0.543956 H -0.580401 2.676934 1.031736 C -2.680750 2.898896 0.932457 H -2.667363 3.654511 1.715422 C -3.899393 2.544180 0.344521 H -4.831580 3.003182 0.650578 C -3.846082 1.608486 -0.693874 H -4.762375 1.333529 -1.212280 C -2.666917 1.029405 -1.101690 H -2.700718 0.331338 -1.930786 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.412518 1.261705 -1.527179 1 C 6.0000 0 12.011 2.071032 2.025206 -0.429089 2 H 1.0000 0 1.008 1.939421 2.614114 1.550238 3 H 1.0000 0 1.008 3.007418 3.607719 -1.425074 4 H 1.0000 0 1.008 3.419082 0.452920 -0.493489 5 C 6.0000 0 12.011 -0.298813 -0.585110 -3.655823 6 H 1.0000 0 1.008 1.310284 -1.871240 -3.435343 7 H 1.0000 0 1.008 -0.069694 0.285961 -5.544775 8 H 1.0000 0 1.008 -1.986859 -1.775499 -3.794447 9 C 6.0000 0 12.011 -2.639629 2.473410 -0.885436 10 C 6.0000 0 12.011 -2.809887 4.416659 1.027929 11 H 1.0000 0 1.008 -1.096798 5.058672 1.949699 12 C 6.0000 0 12.011 -5.065884 5.478119 1.762088 13 H 1.0000 0 1.008 -5.040586 6.906026 3.241679 14 C 6.0000 0 12.011 -7.368785 4.807804 0.651051 15 H 1.0000 0 1.008 -9.130364 5.675191 1.229415 16 C 6.0000 0 12.011 -7.268042 3.039598 -1.311232 17 H 1.0000 0 1.008 -8.999585 2.520005 -2.290878 18 C 6.0000 0 12.011 -5.039742 1.945294 -2.081893 19 H 1.0000 0 1.008 -5.103617 0.626138 -3.648656 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492688692983 0.00000000 0.00000000 H 2 1 0 1.095009142586 113.16622484 0.00000000 H 2 1 3 1.106619646993 114.43519000 238.97430805 H 2 1 3 1.096491507652 110.81308053 119.78135730 C 1 2 3 1.492503046572 115.81999140 206.67587168 H 6 1 2 1.096296022265 110.94661214 31.99807428 H 6 1 2 1.107409660899 114.39984767 272.62887228 H 6 1 2 1.095504460915 113.21498262 151.63263596 C 1 2 3 1.383986605255 121.92608562 36.31198332 C 10 1 2 1.445939028375 123.66768433 354.74130848 H 11 10 1 1.084040412882 119.06897382 3.77913878 C 11 10 1 1.375373133550 122.84220346 184.57377026 H 13 11 10 1.088195481146 118.43378335 178.83886138 C 13 11 10 1.398778702027 122.27096045 357.98608769 H 15 13 11 1.083202028842 121.56999625 180.80106733 C 15 13 11 1.398796073159 116.64454762 358.28046506 H 17 15 13 1.088089563612 119.38165138 182.68924988 C 17 15 13 1.375529027575 122.30140659 1.79920353 H 19 17 15 1.084361370841 118.09787417 181.55388292 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.820772832938 0.00000000 0.00000000 H 2 1 0 2.069267393627 113.16622484 0.00000000 H 2 1 3 2.091208067233 114.43519000 238.97430805 H 2 1 3 2.072068657633 110.81308053 119.78135730 C 1 2 3 2.820422012064 115.81999140 206.67587168 H 6 1 2 2.071699243789 110.94661214 31.99807428 H 6 1 2 2.092700977158 114.39984767 272.62887228 H 6 1 2 2.070203409618 113.21498262 151.63263596 C 1 2 3 2.615355656946 121.92608562 36.31198332 C 10 1 2 2.732428769977 123.66768433 354.74130848 H 11 10 1 2.048539498450 119.06897382 3.77913878 C 11 10 1 2.599078554362 122.84220346 184.57377026 H 13 11 10 2.056391439537 118.43378335 178.83886138 C 13 11 10 2.643308668793 122.27096045 357.98608769 H 15 13 11 2.046955182219 121.56999625 180.80106733 C 15 13 11 2.643341495475 116.64454762 358.28046506 H 17 15 13 2.056191284404 119.38165138 182.68924988 C 17 15 13 2.599373151376 122.30140659 1.79920353 H 19 17 15 2.049146021094 118.09787417 181.55388292 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.662e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.029 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21664 ( 0.0 sec) 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 ... 21664 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.36 (69.48%) Average number of basis functions per batch ... 244.73 (70.94%) Average number of large shells per batch ... 78.91 (79.42%) Average number of large basis fcns per batch ... 192.20 (78.53%) Maximum spatial batch extension ... 17.93, 18.68, 17.43 au Average spatial batch extension ... 0.33, 0.35, 0.33 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8017 ( 0.0 sec) 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 ... 8017 Total number of batches ... 136 Average number of points per batch ... 58 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.00 (71.33%) Average number of basis functions per batch ... 253.11 (73.37%) Average number of large shells per batch ... 81.56 (79.96%) Average number of large basis fcns per batch ... 199.78 (78.93%) Maximum spatial batch extension ... 8.81, 10.97, 13.98 au Average spatial batch extension ... 0.35, 0.38, 0.36 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10215 ( 0.0 sec) 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 ... 10215 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 101.48 (70.96%) Average number of basis functions per batch ... 250.52 (72.61%) Average number of large shells per batch ... 80.78 (79.61%) Average number of large basis fcns per batch ... 196.96 (78.62%) Maximum spatial batch extension ... 20.99, 21.56, 15.81 au Average spatial batch extension ... 0.43, 0.46, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18894 ( 0.0 sec) 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 ... 18894 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.33 (70.16%) Average number of basis functions per batch ... 247.62 (71.78%) Average number of large shells per batch ... 79.83 (79.57%) Average number of large basis fcns per batch ... 194.33 (78.48%) Maximum spatial batch extension ... 17.10, 17.84, 16.63 au Average spatial batch extension ... 0.37, 0.41, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.335 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 607 GEPOL Volume ... 1135.0451 GEPOL Surface-area ... 623.4040 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 -348.96187102 -348.9618710235 0.000329 0.000329 0.000162 0.000002 *** Restarting incremental Fock matrix formation *** 1 -348.96187302 -0.0000020003 0.000297 0.000523 0.001452 0.000021 2 -348.96188210 -0.0000090803 0.000015 0.000072 0.000079 0.000002 3 -348.96188212 -0.0000000201 0.000014 0.000031 0.000025 0.000001 4 -348.96188214 -0.0000000187 0.000008 0.000020 0.000012 0.000000 5 -348.96188215 -0.0000000076 0.000004 0.000009 0.000009 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84249 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84249 Total number of batches ... 1324 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.99 (66.43%) Average number of basis functions per batch ... 232.87 (67.50%) Average number of large shells per batch ... 74.08 (77.98%) Average number of large basis fcns per batch ... 179.01 (76.87%) Maximum spatial batch extension ... 14.91, 17.02, 14.59 au Average spatial batch extension ... 0.24, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000194392 Integrated number of electrons ... 65.999980907 Previous integrated no of electrons ... 65.999420185 Old exchange energy = -5.896588561 Eh New exchange energy = -5.896608882 Eh Exchange energy change after final integration = -0.000020321 Eh Total energy after final integration = -348.962096862 Eh Final COS-X integration done in = 4.233 sec Total Energy : -348.96209686 Eh -9495.74141 eV Last Energy change ... 1.4198e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962096862239 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000033505 0.000123786 0.000153331 2 C : 0.000086046 -0.000016916 -0.000314811 3 H : -0.000126183 -0.000051496 0.000048918 4 H : -0.000060215 -0.000126712 0.000015707 5 H : -0.000188567 -0.000174649 0.000330453 6 C : 0.000001001 0.000104197 -0.000186137 7 H : -0.000086174 -0.000035307 -0.000024928 8 H : -0.000039276 -0.000052747 0.000010398 9 H : -0.000116459 0.000015906 -0.000010024 10 C : -0.000078937 -0.000205710 0.000115560 11 C : 0.000001683 -0.000050349 0.000003350 12 H : -0.000092030 -0.000029201 0.000064374 13 C : -0.000215618 0.000011654 0.000017299 14 H : -0.000064969 -0.000030771 0.000027526 15 C : 0.000082688 0.000070383 0.000087020 16 H : -0.000062551 0.000023597 -0.000023563 17 C : -0.000044808 -0.000052394 -0.000130708 18 H : -0.000060274 0.000070966 -0.000023503 19 C : -0.000198975 0.000043318 0.000011604 20 H : -0.000070506 0.000035798 -0.000042212 Difference to translation invariance: : -0.0013676295 -0.0003266465 0.0001296551 Norm of the cartesian gradient ... 0.0008196994 RMS gradient ... 0.0001058227 MAX gradient ... 0.0003304534 ------- TIMINGS ------- Total SCF gradient time ... 8.549 sec One electron gradient .... 0.086 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.792 sec ( 9.3%) COSX gradient .... 4.295 sec ( 50.2%) XC gradient .... 2.424 sec ( 28.4%) CPCM gradient .... 0.449 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.436 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962096862 Eh Current gradient norm .... 0.000819699 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 .... 0.999799963 Lowest eigenvalues of augmented Hessian: -0.000001771 0.001893127 0.006737521 0.016731068 0.020090718 Length of the computed step .... 0.020004830 The final length of the internal step .... 0.020004830 Converting the step to cartesian space: Initial RMS(Int)= 0.0020744042 Transforming coordinates: Iter 0: RMS(Cart)= 0.0035903020 RMS(Int)= 0.0020743041 Iter 1: RMS(Cart)= 0.0000131198 RMS(Int)= 0.0000101469 Iter 2: RMS(Cart)= 0.0000001001 RMS(Int)= 0.0000000605 Iter 3: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000006 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000093687 0.0000050000 NO RMS gradient 0.0000555071 0.0001000000 YES MAX gradient 0.0002486063 0.0003000000 YES RMS step 0.0020744042 0.0020000000 NO MAX step 0.0089441979 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.05 Max(Dihed) 0.51 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4927 -0.000043 -0.0001 1.4925 2. B(H 2,C 1) 1.0950 0.000017 0.0001 1.0951 3. B(H 3,C 1) 1.1066 -0.000029 0.0001 1.1067 4. B(H 4,C 1) 1.0965 0.000001 0.0000 1.0965 5. B(C 5,C 0) 1.4925 0.000094 -0.0001 1.4924 6. B(H 6,C 5) 1.0963 0.000004 -0.0001 1.0962 7. B(H 7,C 5) 1.1074 -0.000026 0.0000 1.1074 8. B(H 8,C 5) 1.0955 0.000017 0.0002 1.0957 9. B(C 9,C 0) 1.3840 0.000074 -0.0001 1.3839 10. B(C 10,C 9) 1.4459 0.000069 -0.0000 1.4459 11. B(H 11,C 10) 1.0840 -0.000003 0.0000 1.0841 12. B(C 12,C 10) 1.3754 0.000074 -0.0002 1.3752 13. B(H 13,C 12) 1.0882 -0.000000 0.0000 1.0882 14. B(C 14,C 12) 1.3988 -0.000116 0.0002 1.3990 15. B(H 15,C 14) 1.0832 0.000003 -0.0000 1.0832 16. B(C 16,C 14) 1.3988 0.000062 -0.0000 1.3988 17. B(H 17,C 16) 1.0881 -0.000010 -0.0000 1.0881 18. B(C 18,C 16) 1.3755 -0.000055 0.0001 1.3756 19. B(C 18,C 9) 1.4464 0.000102 -0.0000 1.4464 20. B(H 19,C 18) 1.0844 0.000008 0.0000 1.0844 21. A(C 5,C 0,C 9) 121.53 -0.000027 -0.04 121.49 22. A(C 1,C 0,C 9) 121.93 0.000130 -0.02 121.91 23. A(C 1,C 0,C 5) 115.82 -0.000100 0.04 115.86 24. A(H 3,C 1,H 4) 105.55 0.000104 -0.02 105.53 25. A(H 2,C 1,H 3) 105.59 0.000045 -0.04 105.54 26. A(H 2,C 1,H 4) 106.68 -0.000086 -0.05 106.63 27. A(C 0,C 1,H 4) 110.81 0.000017 0.05 110.86 28. A(C 0,C 1,H 3) 114.44 0.000017 0.05 114.48 29. A(C 0,C 1,H 2) 113.17 -0.000090 0.01 113.17 30. A(H 7,C 5,H 8) 105.56 -0.000006 -0.04 105.52 31. A(H 6,C 5,H 8) 106.47 0.000013 -0.00 106.47 32. A(C 0,C 5,H 8) 113.21 -0.000062 0.01 113.22 33. A(H 6,C 5,H 7) 105.63 -0.000044 0.00 105.63 34. A(C 0,C 5,H 7) 114.40 0.000073 0.00 114.40 35. A(C 0,C 5,H 6) 110.95 0.000023 0.02 110.97 36. A(C 10,C 9,C 18) 112.91 -0.000044 -0.01 112.90 37. A(C 0,C 9,C 18) 123.42 0.000028 -0.02 123.41 38. A(C 0,C 9,C 10) 123.67 0.000015 0.02 123.69 39. A(H 11,C 10,C 12) 118.08 -0.000047 0.02 118.11 40. A(C 9,C 10,C 12) 122.84 0.000004 0.01 122.85 41. A(C 9,C 10,H 11) 119.07 0.000043 -0.03 119.04 42. A(H 13,C 12,C 14) 119.29 -0.000003 -0.01 119.28 43. A(C 10,C 12,C 14) 122.27 -0.000007 0.01 122.28 44. A(C 10,C 12,H 13) 118.43 0.000010 -0.00 118.43 45. A(H 15,C 14,C 16) 121.74 -0.000032 0.02 121.75 46. A(C 12,C 14,C 16) 116.64 0.000042 -0.01 116.63 47. A(C 12,C 14,H 15) 121.57 -0.000009 -0.01 121.56 48. A(H 17,C 16,C 18) 118.31 0.000027 -0.01 118.30 49. A(C 14,C 16,C 18) 122.30 -0.000010 -0.00 122.30 50. A(C 14,C 16,H 17) 119.38 -0.000017 0.02 119.40 51. A(C 9,C 18,C 16) 122.79 0.000015 0.01 122.80 52. A(C 16,C 18,H 19) 118.10 -0.000014 -0.01 118.09 53. A(C 9,C 18,H 19) 119.11 -0.000000 0.00 119.11 54. D(H 4,C 1,C 0,C 9) 156.09 -0.000249 0.11 156.21 55. D(H 4,C 1,C 0,C 5) -33.54 -0.000237 0.03 -33.52 56. D(H 2,C 1,C 0,C 9) 36.31 -0.000088 0.14 36.45 57. D(H 2,C 1,C 0,C 5) -153.32 -0.000076 0.06 -153.27 58. D(H 3,C 1,C 0,C 5) 85.65 -0.000078 0.07 85.72 59. D(H 3,C 1,C 0,C 9) -84.71 -0.000090 0.16 -84.56 60. D(H 6,C 5,C 0,C 1) 32.00 -0.000002 -0.41 31.59 61. D(H 8,C 5,C 0,C 1) 151.63 -0.000012 -0.38 151.25 62. D(H 8,C 5,C 0,C 9) -37.96 0.000016 -0.47 -38.43 63. D(H 7,C 5,C 0,C 1) -87.37 -0.000012 -0.43 -87.80 64. D(H 7,C 5,C 0,C 9) 83.03 0.000016 -0.51 82.52 65. D(H 6,C 5,C 0,C 9) -157.60 0.000026 -0.49 -158.09 66. D(C 18,C 9,C 0,C 1) 174.04 0.000009 -0.05 173.99 67. D(C 10,C 9,C 0,C 5) -175.08 -0.000001 0.03 -175.05 68. D(C 10,C 9,C 0,C 1) -5.26 0.000006 -0.05 -5.31 69. D(C 18,C 9,C 0,C 5) 4.22 0.000003 0.03 4.25 70. D(C 12,C 10,C 9,C 18) 5.21 -0.000000 0.00 5.21 71. D(C 12,C 10,C 9,C 0) -175.43 0.000004 0.00 -175.43 72. D(H 11,C 10,C 9,C 18) -175.58 -0.000002 -0.01 -175.59 73. D(H 11,C 10,C 9,C 0) 3.78 0.000002 -0.01 3.77 74. D(C 14,C 12,C 10,H 11) 178.77 -0.000001 0.00 178.78 75. D(C 14,C 12,C 10,C 9) -2.01 -0.000002 -0.00 -2.02 76. D(H 13,C 12,C 10,H 11) -0.37 -0.000000 0.00 -0.37 77. D(H 13,C 12,C 10,C 9) 178.84 -0.000001 -0.00 178.84 78. D(C 16,C 14,C 12,H 13) 177.42 -0.000002 0.00 177.42 79. D(C 16,C 14,C 12,C 10) -1.72 -0.000002 0.01 -1.71 80. D(H 15,C 14,C 12,H 13) -0.06 0.000001 -0.00 -0.06 81. D(H 15,C 14,C 12,C 10) -179.20 0.000002 -0.00 -179.20 82. D(C 18,C 16,C 14,C 12) 1.80 0.000003 -0.00 1.80 83. D(H 17,C 16,C 14,H 15) 0.16 -0.000001 0.01 0.17 84. D(H 17,C 16,C 14,C 12) -177.31 0.000001 -0.00 -177.31 85. D(C 18,C 16,C 14,H 15) 179.27 0.000001 0.00 179.28 86. D(H 19,C 18,C 16,H 17) 0.67 0.000005 -0.02 0.65 87. D(C 9,C 18,C 16,H 17) -179.03 0.000001 -0.00 -179.03 88. D(C 9,C 18,C 16,C 14) 1.85 -0.000001 0.00 1.85 89. D(H 19,C 18,C 9,C 10) 175.17 -0.000003 0.02 175.19 90. D(H 19,C 18,C 9,C 0) -4.20 -0.000006 0.02 -4.17 91. D(H 19,C 18,C 16,C 14) -178.45 0.000003 -0.02 -178.47 92. D(C 16,C 18,C 9,C 10) -5.13 0.000001 0.00 -5.13 93. D(C 16,C 18,C 9,C 0) 175.51 -0.000003 0.00 175.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.218161 0.666889 -0.807326 C 1.095923 1.071296 -0.226535 H 1.026740 1.381459 0.821421 H 1.590953 1.910074 -0.752008 H 1.810490 0.240327 -0.261331 C -0.159008 -0.309720 -1.934303 H 0.696615 -0.985861 -1.822917 H -0.046204 0.152134 -2.934478 H -1.049477 -0.944363 -2.003243 C -1.396426 1.308620 -0.468093 C -1.486874 2.337015 0.544243 H -0.580226 2.676186 1.032264 C -2.680575 2.898988 0.932079 H -2.667362 3.654620 1.715035 C -3.899265 2.544703 0.343566 H -4.831317 3.004108 0.649362 C -3.845659 1.608902 -0.694705 H -4.761584 1.333990 -1.213767 C -2.666280 1.029481 -1.101810 H -2.699972 0.331093 -1.930673 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.412264 1.260238 -1.525625 1 C 6.0000 0 12.011 2.070994 2.024455 -0.428090 2 H 1.0000 0 1.008 1.940257 2.610579 1.552260 3 H 1.0000 0 1.008 3.006465 3.609517 -1.421090 4 H 1.0000 0 1.008 3.421331 0.454152 -0.493843 5 C 6.0000 0 12.011 -0.300482 -0.585285 -3.655303 6 H 1.0000 0 1.008 1.316412 -1.863008 -3.444813 7 H 1.0000 0 1.008 -0.087314 0.287492 -5.545361 8 H 1.0000 0 1.008 -1.983224 -1.784588 -3.785581 9 C 6.0000 0 12.011 -2.638862 2.472933 -0.884568 10 C 6.0000 0 12.011 -2.809785 4.416318 1.028470 11 H 1.0000 0 1.008 -1.096469 5.057259 1.950697 12 C 6.0000 0 12.011 -5.065553 5.478294 1.761374 13 H 1.0000 0 1.008 -5.040584 6.906231 3.240946 14 C 6.0000 0 12.011 -7.368544 4.808792 0.649246 15 H 1.0000 0 1.008 -9.129865 5.676941 1.227116 16 C 6.0000 0 12.011 -7.267243 3.040385 -1.312803 17 H 1.0000 0 1.008 -8.998091 2.520875 -2.293687 18 C 6.0000 0 12.011 -5.038540 1.945438 -2.082119 19 H 1.0000 0 1.008 -5.102208 0.625675 -3.648443 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492541030584 0.00000000 0.00000000 H 2 1 0 1.095079667282 113.17268236 0.00000000 H 2 1 3 1.106673252634 114.48309777 238.98847161 H 2 1 3 1.096506334846 110.85927575 119.75106254 C 1 2 3 1.492427892280 115.86490517 206.73228907 H 6 1 2 1.096205199439 110.96684556 31.59141791 H 6 1 2 1.107422573993 114.40150236 272.20071903 H 6 1 2 1.095655133710 113.22479575 151.24705307 C 1 2 3 1.383909184512 121.90929849 36.45423441 C 10 1 2 1.445891641626 123.68994870 354.69115443 H 11 10 1 1.084071842940 119.03862792 3.77304929 C 11 10 1 1.375192185065 122.84794220 184.57429788 H 13 11 10 1.088197821915 118.43343926 178.83533359 C 13 11 10 1.398953423153 122.27900454 357.98132850 H 15 13 11 1.083182024482 121.56226653 180.79888287 C 15 13 11 1.398786739856 116.63455466 358.28613029 H 17 15 13 1.088081243166 119.39735170 182.68864987 C 17 15 13 1.375644388691 122.29686044 1.79555172 H 19 17 15 1.084387337829 118.08850913 181.53422289 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.820493791444 0.00000000 0.00000000 H 2 1 0 2.069400665988 113.17268236 0.00000000 H 2 1 3 2.091309367214 114.48309777 238.98847161 H 2 1 3 2.072096676969 110.85927575 119.75106254 C 1 2 3 2.820279991034 115.86490517 206.73228907 H 6 1 2 2.071527613520 110.96684556 31.59141791 H 6 1 2 2.092725379369 114.40150236 272.20071903 H 6 1 2 2.070488139937 113.22479575 151.24705307 C 1 2 3 2.615209352945 121.90929849 36.45423441 C 10 1 2 2.732339221998 123.68994870 354.69115443 H 11 10 1 2.048598892652 119.03862792 3.77304929 C 11 10 1 2.598736611281 122.84794220 184.57429788 H 13 11 10 2.056395862949 118.43343926 178.83533359 C 13 11 10 2.643638843870 122.27900454 357.98132850 H 15 13 11 2.046917379457 121.56226653 180.79888287 C 15 13 11 2.643323858089 116.63455466 358.28613029 H 17 15 13 2.056175561040 119.39735170 182.68864987 C 17 15 13 2.599591152292 122.29686044 1.79555172 H 19 17 15 2.049195091589 118.08850913 181.53422289 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.664e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21663 ( 0.0 sec) 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 ... 21663 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.40 (69.51%) Average number of basis functions per batch ... 244.91 (70.99%) Average number of large shells per batch ... 78.91 (79.39%) Average number of large basis fcns per batch ... 192.11 (78.44%) Maximum spatial batch extension ... 17.93, 18.68, 17.43 au Average spatial batch extension ... 0.34, 0.36, 0.33 au Time for grid setup = 0.088 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8017 ( 0.0 sec) 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 ... 8017 Total number of batches ... 136 Average number of points per batch ... 58 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.00 (71.33%) Average number of basis functions per batch ... 253.11 (73.37%) Average number of large shells per batch ... 81.56 (79.96%) Average number of large basis fcns per batch ... 199.78 (78.93%) Maximum spatial batch extension ... 8.81, 10.97, 13.98 au Average spatial batch extension ... 0.35, 0.38, 0.36 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10213 ( 0.0 sec) 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 ... 10213 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.59 (71.74%) Average number of basis functions per batch ... 253.59 (73.50%) Average number of large shells per batch ... 82.14 (80.06%) Average number of large basis fcns per batch ... 200.95 (79.24%) Maximum spatial batch extension ... 7.42, 8.57, 9.97 au Average spatial batch extension ... 0.31, 0.34, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18893 ( 0.0 sec) 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 ... 18893 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.38 (70.19%) Average number of basis functions per batch ... 247.68 (71.79%) Average number of large shells per batch ... 79.95 (79.65%) Average number of large basis fcns per batch ... 194.80 (78.65%) Maximum spatial batch extension ... 17.10, 17.85, 16.63 au Average spatial batch extension ... 0.37, 0.41, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.316 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 609 GEPOL Volume ... 1135.3860 GEPOL Surface-area ... 623.5717 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 -348.9618756425 0.000000000000 0.00018635 0.00000267 0.0003482 0.000510643 *** 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 1 -348.96187802 -0.0000023802 0.000315 0.000315 0.000358 0.000005 *** Restarting incremental Fock matrix formation *** 2 -348.96188193 -0.0000039079 0.000252 0.000460 0.001335 0.000019 3 -348.96188886 -0.0000069270 0.000015 0.000104 0.000094 0.000002 4 -348.96188887 -0.0000000086 0.000018 0.000062 0.000024 0.000001 5 -348.96188889 -0.0000000240 0.000006 0.000028 0.000009 0.000000 6 -348.96188890 -0.0000000058 0.000005 0.000013 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84247 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84247 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.99 (66.43%) Average number of basis functions per batch ... 232.99 (67.53%) Average number of large shells per batch ... 74.04 (77.94%) Average number of large basis fcns per batch ... 178.81 (76.75%) Maximum spatial batch extension ... 14.91, 17.02, 14.89 au Average spatial batch extension ... 0.24, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000194776 Integrated number of electrons ... 65.999983942 Previous integrated no of electrons ... 65.999453224 Old exchange energy = -5.896587612 Eh New exchange energy = -5.896607656 Eh Exchange energy change after final integration = -0.000020044 Eh Total energy after final integration = -348.962103712 Eh Final COS-X integration done in = 4.238 sec Total Energy : -348.96210371 Eh -9495.74160 eV Last Energy change ... 4.2477e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 -348.962103711881 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000078956 0.000080872 0.000170076 2 C : -0.000099302 -0.000051672 -0.000481660 3 H : -0.000076725 -0.000057875 0.000059388 4 H : -0.000004984 -0.000115820 0.000067255 5 H : -0.000135283 -0.000145510 0.000386931 6 C : 0.000035649 0.000139550 -0.000087080 7 H : -0.000091380 -0.000034624 -0.000064991 8 H : -0.000050122 -0.000060722 0.000003122 9 H : -0.000125268 0.000002521 -0.000038868 10 C : 0.000087412 -0.000207196 0.000108490 11 C : -0.000195580 0.000028673 0.000046965 12 H : -0.000055470 -0.000055434 0.000040730 13 C : -0.000018800 -0.000049318 -0.000006814 14 H : -0.000063638 -0.000031369 0.000028259 15 C : -0.000058896 0.000082569 0.000075967 16 H : -0.000047334 0.000028922 -0.000015137 17 C : -0.000107336 -0.000049760 -0.000127991 18 H : -0.000044819 0.000061701 -0.000037863 19 C : -0.000148141 0.000063218 0.000024504 20 H : -0.000087834 0.000030501 -0.000047396 Difference to translation invariance: : -0.0013668080 -0.0003407718 0.0001038885 Norm of the cartesian gradient ... 0.0008866697 RMS gradient ... 0.0001144686 MAX gradient ... 0.0004816604 ------- TIMINGS ------- Total SCF gradient time ... 8.574 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.789 sec ( 9.2%) COSX gradient .... 4.305 sec ( 50.2%) XC gradient .... 2.325 sec ( 27.1%) CPCM gradient .... 0.450 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.438 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962103712 Eh Current gradient norm .... 0.000886670 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 .... 0.999727885 Lowest eigenvalues of augmented Hessian: -0.000001935 0.001444301 0.006544286 0.016708537 0.020122190 Length of the computed step .... 0.023333504 The final length of the internal step .... 0.023333504 Converting the step to cartesian space: Initial RMS(Int)= 0.0024195717 Transforming coordinates: Iter 0: RMS(Cart)= 0.0042677234 RMS(Int)= 0.0024193133 Iter 1: RMS(Cart)= 0.0000178955 RMS(Int)= 0.0000138000 Iter 2: RMS(Cart)= 0.0000001586 RMS(Int)= 0.0000000959 Iter 3: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000011 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000068496 0.0000050000 NO RMS gradient 0.0000580335 0.0001000000 YES MAX gradient 0.0002665583 0.0003000000 YES RMS step 0.0024195717 0.0020000000 NO MAX step 0.0103681430 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.06 Max(Dihed) 0.59 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4925 -0.000082 -0.0001 1.4925 2. B(H 2,C 1) 1.0951 0.000024 0.0000 1.0951 3. B(H 3,C 1) 1.1067 -0.000020 0.0001 1.1068 4. B(H 4,C 1) 1.0965 0.000011 -0.0000 1.0965 5. B(C 5,C 0) 1.4924 0.000061 -0.0001 1.4923 6. B(H 6,C 5) 1.0962 -0.000004 -0.0001 1.0961 7. B(H 7,C 5) 1.1074 -0.000025 0.0000 1.1075 8. B(H 8,C 5) 1.0957 0.000032 0.0001 1.0958 9. B(C 9,C 0) 1.3839 0.000030 -0.0001 1.3838 10. B(C 10,C 9) 1.4459 0.000062 -0.0001 1.4458 11. B(H 11,C 10) 1.0841 0.000009 0.0000 1.0841 12. B(C 12,C 10) 1.3752 -0.000037 -0.0002 1.3750 13. B(H 13,C 12) 1.0882 0.000001 0.0000 1.0882 14. B(C 14,C 12) 1.3990 -0.000017 0.0002 1.3992 15. B(H 15,C 14) 1.0832 -0.000005 -0.0000 1.0832 16. B(C 16,C 14) 1.3988 0.000081 -0.0001 1.3987 17. B(H 17,C 16) 1.0881 -0.000014 0.0000 1.0881 18. B(C 18,C 16) 1.3756 0.000006 0.0001 1.3758 19. B(C 18,C 9) 1.4464 0.000121 -0.0001 1.4463 20. B(H 19,C 18) 1.0844 0.000014 0.0000 1.0844 21. A(C 5,C 0,C 9) 121.49 0.000000 -0.04 121.44 22. A(C 1,C 0,C 9) 121.91 0.000090 -0.03 121.88 23. A(C 1,C 0,C 5) 115.86 -0.000089 0.06 115.93 24. A(H 3,C 1,H 4) 105.53 0.000038 -0.02 105.51 25. A(H 2,C 1,H 3) 105.54 -0.000020 -0.04 105.51 26. A(H 2,C 1,H 4) 106.63 -0.000166 -0.02 106.61 27. A(C 0,C 1,H 4) 110.86 0.000101 0.03 110.89 28. A(C 0,C 1,H 3) 114.48 0.000103 0.03 114.51 29. A(C 0,C 1,H 2) 113.17 -0.000072 0.02 113.19 30. A(H 7,C 5,H 8) 105.52 -0.000031 -0.03 105.48 31. A(H 6,C 5,H 8) 106.47 -0.000006 -0.00 106.47 32. A(C 0,C 5,H 8) 113.22 -0.000036 0.02 113.24 33. A(H 6,C 5,H 7) 105.63 -0.000069 0.02 105.65 34. A(C 0,C 5,H 7) 114.40 0.000066 -0.01 114.39 35. A(C 0,C 5,H 6) 110.97 0.000066 0.01 110.97 36. A(C 10,C 9,C 18) 112.90 -0.000092 0.00 112.90 37. A(C 0,C 9,C 18) 123.41 0.000042 -0.02 123.38 38. A(C 0,C 9,C 10) 123.69 0.000051 0.02 123.71 39. A(H 11,C 10,C 12) 118.11 -0.000022 0.03 118.14 40. A(C 9,C 10,C 12) 122.85 0.000051 -0.00 122.85 41. A(C 9,C 10,H 11) 119.04 -0.000029 -0.03 119.01 42. A(H 13,C 12,C 14) 119.28 -0.000021 -0.01 119.28 43. A(C 10,C 12,C 14) 122.28 0.000030 0.01 122.28 44. A(C 10,C 12,H 13) 118.43 -0.000009 -0.00 118.43 45. A(H 15,C 14,C 16) 121.75 0.000011 0.02 121.77 46. A(C 12,C 14,C 16) 116.63 -0.000013 -0.01 116.63 47. A(C 12,C 14,H 15) 121.56 0.000002 -0.01 121.55 48. A(H 17,C 16,C 18) 118.30 0.000012 -0.02 118.28 49. A(C 14,C 16,C 18) 122.30 -0.000026 -0.00 122.30 50. A(C 14,C 16,H 17) 119.40 0.000014 0.02 119.41 51. A(C 9,C 18,C 16) 122.80 0.000051 -0.00 122.80 52. A(C 16,C 18,H 19) 118.09 -0.000049 -0.00 118.09 53. A(C 9,C 18,H 19) 119.11 -0.000002 0.00 119.11 54. D(H 4,C 1,C 0,C 9) 156.21 -0.000267 0.19 156.39 55. D(H 4,C 1,C 0,C 5) -33.52 -0.000261 0.07 -33.45 56. D(H 2,C 1,C 0,C 9) 36.45 -0.000076 0.18 36.64 57. D(H 2,C 1,C 0,C 5) -153.27 -0.000071 0.07 -153.20 58. D(H 3,C 1,C 0,C 5) 85.72 -0.000067 0.09 85.81 59. D(H 3,C 1,C 0,C 9) -84.56 -0.000072 0.20 -84.36 60. D(H 6,C 5,C 0,C 1) 31.59 -0.000011 -0.46 31.13 61. D(H 8,C 5,C 0,C 1) 151.25 0.000003 -0.44 150.81 62. D(H 8,C 5,C 0,C 9) -38.43 0.000018 -0.55 -38.98 63. D(H 7,C 5,C 0,C 1) -87.80 -0.000016 -0.48 -88.28 64. D(H 7,C 5,C 0,C 9) 82.52 -0.000001 -0.59 81.93 65. D(H 6,C 5,C 0,C 9) -158.09 0.000004 -0.57 -158.66 66. D(C 18,C 9,C 0,C 1) 173.99 0.000006 -0.08 173.91 67. D(C 10,C 9,C 0,C 5) -175.04 0.000002 0.05 -174.99 68. D(C 10,C 9,C 0,C 1) -5.31 0.000000 -0.06 -5.37 69. D(C 18,C 9,C 0,C 5) 4.25 0.000008 0.03 4.28 70. D(C 12,C 10,C 9,C 18) 5.21 0.000002 -0.00 5.21 71. D(C 12,C 10,C 9,C 0) -175.43 0.000008 -0.02 -175.45 72. D(H 11,C 10,C 9,C 18) -175.59 -0.000001 -0.01 -175.60 73. D(H 11,C 10,C 9,C 0) 3.77 0.000005 -0.02 3.75 74. D(C 14,C 12,C 10,H 11) 178.78 -0.000001 0.00 178.78 75. D(C 14,C 12,C 10,C 9) -2.02 -0.000004 -0.00 -2.02 76. D(H 13,C 12,C 10,H 11) -0.37 -0.000000 0.00 -0.37 77. D(H 13,C 12,C 10,C 9) 178.84 -0.000003 -0.00 178.83 78. D(C 16,C 14,C 12,H 13) 177.43 -0.000003 0.01 177.43 79. D(C 16,C 14,C 12,C 10) -1.71 -0.000002 0.01 -1.71 80. D(H 15,C 14,C 12,H 13) -0.06 0.000001 -0.01 -0.07 81. D(H 15,C 14,C 12,C 10) -179.20 0.000002 -0.01 -179.21 82. D(C 18,C 16,C 14,C 12) 1.80 0.000003 -0.01 1.79 83. D(H 17,C 16,C 14,H 15) 0.17 -0.000001 0.01 0.18 84. D(H 17,C 16,C 14,C 12) -177.31 0.000004 -0.01 -177.32 85. D(C 18,C 16,C 14,H 15) 179.28 -0.000002 0.01 179.29 86. D(H 19,C 18,C 16,H 17) 0.65 0.000001 -0.02 0.63 87. D(C 9,C 18,C 16,H 17) -179.03 0.000000 0.00 -179.03 88. D(C 9,C 18,C 16,C 14) 1.85 0.000001 0.00 1.85 89. D(H 19,C 18,C 9,C 10) 175.19 -0.000001 0.03 175.22 90. D(H 19,C 18,C 9,C 0) -4.17 -0.000006 0.04 -4.13 91. D(H 19,C 18,C 16,C 14) -178.47 0.000001 -0.02 -178.49 92. D(C 16,C 18,C 9,C 10) -5.13 -0.000000 0.00 -5.13 93. D(C 16,C 18,C 9,C 0) 175.51 -0.000006 0.02 175.53 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.218113 0.665745 -0.806239 C 1.095773 1.070920 -0.225769 H 1.027256 1.379161 0.822835 H 1.589563 1.911556 -0.749600 H 1.811895 0.241373 -0.262393 C -0.160102 -0.309866 -1.933946 H 0.700342 -0.980670 -1.828556 H -0.057071 0.153367 -2.934585 H -1.047087 -0.950122 -1.997918 C -1.396080 1.308072 -0.467349 C -1.486714 2.336573 0.544748 H -0.579940 2.674944 1.033130 C -2.680262 2.899135 0.931615 H -2.667225 3.654837 1.714508 C -3.898959 2.545456 0.342249 H -4.830859 3.005419 0.647608 C -3.845026 1.609459 -0.695721 H -4.760553 1.334657 -1.215564 C -2.665502 1.029391 -1.101891 H -2.699006 0.330532 -1.930383 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.412175 1.258077 -1.523570 1 C 6.0000 0 12.011 2.070711 2.023745 -0.426642 2 H 1.0000 0 1.008 1.941233 2.606236 1.554932 3 H 1.0000 0 1.008 3.003840 3.612318 -1.416538 4 H 1.0000 0 1.008 3.423985 0.456129 -0.495851 5 C 6.0000 0 12.011 -0.302549 -0.585563 -3.654628 6 H 1.0000 0 1.008 1.323455 -1.853197 -3.455470 7 H 1.0000 0 1.008 -0.107848 0.289821 -5.545562 8 H 1.0000 0 1.008 -1.978707 -1.795471 -3.775518 9 C 6.0000 0 12.011 -2.638210 2.471899 -0.883161 10 C 6.0000 0 12.011 -2.809481 4.415483 1.029425 11 H 1.0000 0 1.008 -1.095928 5.054912 1.952333 12 C 6.0000 0 12.011 -5.064962 5.478571 1.760497 13 H 1.0000 0 1.008 -5.040325 6.906642 3.239951 14 C 6.0000 0 12.011 -7.367965 4.810215 0.646757 15 H 1.0000 0 1.008 -9.129001 5.679419 1.223801 16 C 6.0000 0 12.011 -7.266046 3.041437 -1.314722 17 H 1.0000 0 1.008 -8.996142 2.522136 -2.297083 18 C 6.0000 0 12.011 -5.037069 1.945268 -2.082272 19 H 1.0000 0 1.008 -5.100381 0.624615 -3.647896 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492450702608 0.00000000 0.00000000 H 2 1 0 1.095115370576 113.18814273 0.00000000 H 2 1 3 1.106750251692 114.51309014 239.00519177 H 2 1 3 1.096503154624 110.89021249 119.75322166 C 1 2 3 1.492282472861 115.92416728 206.80196375 H 6 1 2 1.096105807113 110.97481722 31.13320202 H 6 1 2 1.107464997130 114.39055735 271.71919962 H 6 1 2 1.095793105670 113.24351019 150.80534201 C 1 2 3 1.383848442628 121.87870584 36.63844597 C 10 1 2 1.445810838869 123.70904809 354.63175701 H 11 10 1 1.084089165367 119.00987277 3.74960329 C 11 10 1 1.375027556580 122.84750554 184.55462828 H 13 11 10 1.088199410682 118.43331517 178.83415825 C 13 11 10 1.399164956723 122.28471286 357.98044073 H 15 13 11 1.083165652927 121.55301570 180.78982352 C 15 13 11 1.398706616641 116.62569562 358.29311549 H 17 15 13 1.088091631439 119.41304627 182.68221521 C 17 15 13 1.375765083470 122.29645949 1.78793820 H 19 17 15 1.084401367360 118.08617801 181.51028529 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.820323096307 0.00000000 0.00000000 H 2 1 0 2.069468135437 113.18814273 0.00000000 H 2 1 3 2.091454874347 114.51309014 239.00519177 H 2 1 3 2.072090667221 110.89021249 119.75322166 C 1 2 3 2.820005188159 115.92416728 206.80196375 H 6 1 2 2.071339789245 110.97481722 31.13320202 H 6 1 2 2.092805547479 114.39055735 271.71919962 H 6 1 2 2.070748869155 113.24351019 150.80534201 C 1 2 3 2.615094567420 121.87870584 36.63844597 C 10 1 2 2.732186526917 123.70904809 354.63175701 H 11 10 1 2.048631627295 119.00987277 3.74960329 C 11 10 1 2.598425508532 122.84750554 184.55462828 H 13 11 10 2.056398865284 118.43331517 178.83415825 C 13 11 10 2.644038584386 122.28471286 357.98044073 H 15 13 11 2.046886441701 121.55301570 180.78982352 C 15 13 11 2.643172447155 116.62569562 358.29311549 H 17 15 13 2.056195192031 119.41304627 182.68221521 C 17 15 13 2.599819232369 122.29645949 1.78793820 H 19 17 15 2.049221603561 118.08617801 181.51028529 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.663e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.029 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21663 ( 0.0 sec) 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 ... 21663 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.40 (69.51%) Average number of basis functions per batch ... 244.73 (70.94%) Average number of large shells per batch ... 78.91 (79.39%) Average number of large basis fcns per batch ... 192.16 (78.52%) Maximum spatial batch extension ... 17.93, 18.68, 17.42 au Average spatial batch extension ... 0.34, 0.36, 0.33 au Time for grid setup = 0.090 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8015 ( 0.0 sec) 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 ... 8015 Total number of batches ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.00 (71.33%) Average number of basis functions per batch ... 253.11 (73.37%) Average number of large shells per batch ... 81.56 (79.96%) Average number of large basis fcns per batch ... 199.78 (78.93%) Maximum spatial batch extension ... 11.06, 12.66, 13.98 au Average spatial batch extension ... 0.37, 0.40, 0.36 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10214 ( 0.0 sec) 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 ... 10214 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.57 (71.72%) Average number of basis functions per batch ... 253.43 (73.46%) Average number of large shells per batch ... 82.09 (80.03%) Average number of large basis fcns per batch ... 200.70 (79.19%) Maximum spatial batch extension ... 7.42, 8.57, 9.97 au Average spatial batch extension ... 0.32, 0.34, 0.33 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 ... 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18894 ( 0.0 sec) 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 ... 18894 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 100.28 (70.12%) Average number of basis functions per batch ... 247.38 (71.70%) Average number of large shells per batch ... 79.73 (79.51%) Average number of large basis fcns per batch ... 194.03 (78.43%) Maximum spatial batch extension ... 17.10, 17.85, 16.63 au Average spatial batch extension ... 0.38, 0.42, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.327 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 610 GEPOL Volume ... 1135.7361 GEPOL Surface-area ... 623.8141 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 -348.9618768835 0.000000000000 0.00021430 0.00000315 0.0004278 0.000608729 1 -348.9618802726 -0.000003389022 0.00041812 0.00000605 0.0003874 0.000550256 *** 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 2 -348.96188584 -0.0000055660 0.000310 0.000310 0.000668 0.000010 *** Restarting incremental Fock matrix formation *** 3 -348.96189219 -0.0000063473 0.000186 0.000338 0.000916 0.000014 4 -348.96189574 -0.0000035548 0.000011 0.000046 0.000072 0.000001 5 -348.96189575 -0.0000000094 0.000007 0.000015 0.000023 0.000000 6 -348.96189576 -0.0000000064 0.000005 0.000008 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84250 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84250 Total number of batches ... 1324 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 95.02 (66.45%) Average number of basis functions per batch ... 233.05 (67.55%) Average number of large shells per batch ... 74.16 (78.05%) Average number of large basis fcns per batch ... 179.07 (76.84%) Maximum spatial batch extension ... 14.91, 17.02, 14.89 au Average spatial batch extension ... 0.24, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000196251 Integrated number of electrons ... 65.999987624 Previous integrated no of electrons ... 65.999492182 Old exchange energy = -5.896596608 Eh New exchange energy = -5.896616135 Eh Exchange energy change after final integration = -0.000019528 Eh Total energy after final integration = -348.962111536 Eh Final COS-X integration done in = 4.222 sec Total Energy : -348.96211154 Eh -9495.74181 eV Last Energy change ... -4.3400e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 -348.962111535723 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000096411 -0.000016621 0.000099042 2 C : -0.000270468 -0.000074175 -0.000532295 3 H : -0.000034653 -0.000045724 0.000051708 4 H : 0.000043089 -0.000106185 0.000099488 5 H : -0.000097835 -0.000121827 0.000399937 6 C : 0.000024069 0.000168997 0.000020035 7 H : -0.000097361 -0.000032213 -0.000075939 8 H : -0.000065989 -0.000037273 -0.000009557 9 H : -0.000114991 -0.000012642 -0.000067385 10 C : 0.000177716 -0.000197339 0.000131877 11 C : -0.000343338 0.000099458 0.000085078 12 H : -0.000021359 -0.000086771 0.000013157 13 C : 0.000176623 -0.000100632 -0.000021512 14 H : -0.000058678 -0.000032284 0.000028981 15 C : -0.000223328 0.000056331 0.000015883 16 H : -0.000034636 0.000033893 -0.000004524 17 C : -0.000136905 -0.000001304 -0.000067867 18 H : -0.000034008 0.000045180 -0.000058275 19 C : -0.000057105 0.000071680 0.000011034 20 H : -0.000100696 0.000028455 -0.000046873 Difference to translation invariance: : -0.0013662654 -0.0003609968 0.0000719924 Norm of the cartesian gradient ... 0.0010245945 RMS gradient ... 0.0001322746 MAX gradient ... 0.0005322949 ------- TIMINGS ------- Total SCF gradient time ... 8.553 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.141 sec ( 1.6%) RI-J Coulomb gradient .... 0.806 sec ( 9.4%) COSX gradient .... 4.284 sec ( 50.1%) XC gradient .... 2.422 sec ( 28.3%) CPCM gradient .... 0.451 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.439 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962111536 Eh Current gradient norm .... 0.001024595 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 .... 0.999558982 Lowest eigenvalues of augmented Hessian: -0.000002696 0.001153920 0.006533969 0.016705634 0.020148962 Length of the computed step .... 0.029708929 The final length of the internal step .... 0.029708929 Converting the step to cartesian space: Initial RMS(Int)= 0.0030806724 Transforming coordinates: Iter 0: RMS(Cart)= 0.0054410277 RMS(Int)= 0.0030802010 Iter 1: RMS(Cart)= 0.0000279806 RMS(Int)= 0.0000215631 Iter 2: RMS(Cart)= 0.0000003081 RMS(Int)= 0.0000001868 Iter 3: RMS(Cart)= 0.0000000034 RMS(Int)= 0.0000000027 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000078238 0.0000050000 NO RMS gradient 0.0000649550 0.0001000000 YES MAX gradient 0.0002644748 0.0003000000 YES RMS step 0.0030806724 0.0020000000 NO MAX step 0.0127554306 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.09 Max(Dihed) 0.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4925 -0.000113 0.0000 1.4925 2. B(H 2,C 1) 1.0951 0.000021 0.0000 1.0951 3. B(H 3,C 1) 1.1068 -0.000006 0.0001 1.1068 4. B(H 4,C 1) 1.0965 0.000014 -0.0000 1.0965 5. B(C 5,C 0) 1.4923 -0.000018 -0.0001 1.4921 6. B(H 6,C 5) 1.0961 -0.000011 -0.0001 1.0960 7. B(H 7,C 5) 1.1075 -0.000008 0.0000 1.1075 8. B(H 8,C 5) 1.0958 0.000033 0.0001 1.0959 9. B(C 9,C 0) 1.3838 -0.000026 -0.0001 1.3838 10. B(C 10,C 9) 1.4458 0.000037 -0.0001 1.4457 11. B(H 11,C 10) 1.0841 0.000016 0.0000 1.0841 12. B(C 12,C 10) 1.3750 -0.000134 -0.0001 1.3749 13. B(H 13,C 12) 1.0882 0.000002 0.0000 1.0882 14. B(C 14,C 12) 1.3992 0.000105 0.0002 1.3994 15. B(H 15,C 14) 1.0832 -0.000009 -0.0000 1.0832 16. B(C 16,C 14) 1.3987 0.000056 -0.0001 1.3986 17. B(H 17,C 16) 1.0881 -0.000010 0.0000 1.0881 18. B(C 18,C 16) 1.3758 0.000059 0.0001 1.3759 19. B(C 18,C 9) 1.4463 0.000084 -0.0002 1.4461 20. B(H 19,C 18) 1.0844 0.000014 0.0000 1.0844 21. A(C 5,C 0,C 9) 121.44 0.000033 -0.05 121.39 22. A(C 1,C 0,C 9) 121.88 0.000009 -0.04 121.84 23. A(C 1,C 0,C 5) 115.92 -0.000042 0.09 116.01 24. A(H 3,C 1,H 4) 105.51 -0.000017 -0.03 105.48 25. A(H 2,C 1,H 3) 105.51 -0.000079 -0.03 105.47 26. A(H 2,C 1,H 4) 106.61 -0.000207 0.02 106.62 27. A(C 0,C 1,H 4) 110.89 0.000147 0.01 110.90 28. A(C 0,C 1,H 3) 114.51 0.000162 0.01 114.52 29. A(C 0,C 1,H 2) 113.19 -0.000038 0.02 113.21 30. A(H 7,C 5,H 8) 105.48 -0.000044 -0.03 105.45 31. A(H 6,C 5,H 8) 106.47 -0.000024 -0.00 106.46 32. A(C 0,C 5,H 8) 113.24 0.000012 0.02 113.27 33. A(H 6,C 5,H 7) 105.65 -0.000058 0.04 105.69 34. A(C 0,C 5,H 7) 114.39 0.000028 -0.02 114.37 35. A(C 0,C 5,H 6) 110.97 0.000074 -0.01 110.97 36. A(C 10,C 9,C 18) 112.90 -0.000106 0.02 112.92 37. A(C 0,C 9,C 18) 123.38 0.000033 -0.03 123.35 38. A(C 0,C 9,C 10) 123.71 0.000073 0.01 123.72 39. A(H 11,C 10,C 12) 118.14 0.000019 0.03 118.17 40. A(C 9,C 10,C 12) 122.85 0.000074 -0.01 122.84 41. A(C 9,C 10,H 11) 119.01 -0.000093 -0.02 118.99 42. A(H 13,C 12,C 14) 119.28 -0.000031 -0.00 119.27 43. A(C 10,C 12,C 14) 122.28 0.000056 0.00 122.29 44. A(C 10,C 12,H 13) 118.43 -0.000025 0.00 118.43 45. A(H 15,C 14,C 16) 121.77 0.000056 0.02 121.79 46. A(C 12,C 14,C 16) 116.63 -0.000070 -0.00 116.62 47. A(C 12,C 14,H 15) 121.55 0.000014 -0.01 121.54 48. A(H 17,C 16,C 18) 118.28 -0.000018 -0.02 118.27 49. A(C 14,C 16,C 18) 122.30 -0.000023 0.00 122.30 50. A(C 14,C 16,H 17) 119.41 0.000041 0.01 119.43 51. A(C 9,C 18,C 16) 122.80 0.000068 -0.01 122.79 52. A(C 16,C 18,H 19) 118.09 -0.000069 0.01 118.10 53. A(C 9,C 18,H 19) 119.11 0.000002 0.00 119.11 54. D(H 4,C 1,C 0,C 9) 156.39 -0.000263 0.30 156.69 55. D(H 4,C 1,C 0,C 5) -33.44 -0.000264 0.18 -33.27 56. D(H 2,C 1,C 0,C 9) 36.64 -0.000075 0.25 36.89 57. D(H 2,C 1,C 0,C 5) -153.20 -0.000077 0.13 -153.07 58. D(H 3,C 1,C 0,C 5) 85.81 -0.000066 0.15 85.96 59. D(H 3,C 1,C 0,C 9) -84.36 -0.000064 0.27 -84.09 60. D(H 6,C 5,C 0,C 1) 31.13 -0.000016 -0.58 30.55 61. D(H 8,C 5,C 0,C 1) 150.81 0.000015 -0.57 150.23 62. D(H 8,C 5,C 0,C 9) -38.98 0.000011 -0.69 -39.67 63. D(H 7,C 5,C 0,C 1) -88.28 -0.000014 -0.62 -88.90 64. D(H 7,C 5,C 0,C 9) 81.93 -0.000018 -0.73 81.20 65. D(H 6,C 5,C 0,C 9) -158.66 -0.000020 -0.70 -159.36 66. D(C 18,C 9,C 0,C 1) 173.91 -0.000004 -0.07 173.84 67. D(C 10,C 9,C 0,C 5) -174.99 0.000006 0.05 -174.94 68. D(C 10,C 9,C 0,C 1) -5.37 -0.000003 -0.06 -5.43 69. D(C 18,C 9,C 0,C 5) 4.28 0.000005 0.04 4.33 70. D(C 12,C 10,C 9,C 18) 5.21 0.000007 -0.03 5.18 71. D(C 12,C 10,C 9,C 0) -175.45 0.000007 -0.04 -175.48 72. D(H 11,C 10,C 9,C 18) -175.60 0.000003 -0.03 -175.62 73. D(H 11,C 10,C 9,C 0) 3.75 0.000004 -0.03 3.72 74. D(C 14,C 12,C 10,H 11) 178.78 -0.000001 0.01 178.78 75. D(C 14,C 12,C 10,C 9) -2.02 -0.000006 0.01 -2.01 76. D(H 13,C 12,C 10,H 11) -0.37 -0.000000 0.00 -0.36 77. D(H 13,C 12,C 10,C 9) 178.83 -0.000005 0.01 178.84 78. D(C 16,C 14,C 12,H 13) 177.43 -0.000004 0.02 177.45 79. D(C 16,C 14,C 12,C 10) -1.71 -0.000003 0.02 -1.69 80. D(H 15,C 14,C 12,H 13) -0.07 -0.000000 -0.01 -0.08 81. D(H 15,C 14,C 12,C 10) -179.21 0.000001 -0.02 -179.23 82. D(C 18,C 16,C 14,C 12) 1.79 0.000002 -0.02 1.77 83. D(H 17,C 16,C 14,H 15) 0.18 -0.000000 0.01 0.19 84. D(H 17,C 16,C 14,C 12) -177.32 0.000005 -0.02 -177.33 85. D(C 18,C 16,C 14,H 15) 179.29 -0.000003 0.01 179.30 86. D(H 19,C 18,C 16,H 17) 0.63 -0.000003 -0.03 0.60 87. D(C 9,C 18,C 16,H 17) -179.03 0.000002 -0.01 -179.04 88. D(C 9,C 18,C 16,C 14) 1.85 0.000004 -0.01 1.84 89. D(H 19,C 18,C 9,C 10) 175.22 -0.000001 0.05 175.27 90. D(H 19,C 18,C 9,C 0) -4.13 -0.000002 0.06 -4.07 91. D(H 19,C 18,C 16,C 14) -178.49 -0.000000 -0.03 -178.52 92. D(C 16,C 18,C 9,C 10) -5.13 -0.000006 0.03 -5.10 93. D(C 16,C 18,C 9,C 0) 175.53 -0.000007 0.04 175.56 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.218081 0.664444 -0.804999 C 1.095566 1.070525 -0.224560 H 1.027852 1.375808 0.824969 H 1.587255 1.913863 -0.746222 H 1.813622 0.242859 -0.264800 C -0.161504 -0.310064 -1.933536 H 0.704905 -0.974049 -1.835330 H -0.070660 0.154795 -2.934651 H -1.043961 -0.957390 -1.991208 C -1.395732 1.307425 -0.466509 C -1.486401 2.335920 0.545442 H -0.579531 2.673227 1.034390 C -2.679801 2.899386 0.931007 H -2.667001 3.655166 1.713830 C -3.898381 2.546510 0.340432 H -4.830120 3.007193 0.645154 C -3.844134 1.610155 -0.697007 H -4.759261 1.335542 -1.217709 C -2.664558 1.029085 -1.101990 H -2.697743 0.329540 -1.929922 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.412112 1.255617 -1.521227 1 C 6.0000 0 12.011 2.070320 2.022999 -0.424357 2 H 1.0000 0 1.008 1.942358 2.599900 1.558966 3 H 1.0000 0 1.008 2.999476 3.616676 -1.410156 4 H 1.0000 0 1.008 3.427250 0.458937 -0.500400 5 C 6.0000 0 12.011 -0.305198 -0.585935 -3.653854 6 H 1.0000 0 1.008 1.332077 -1.840686 -3.468271 7 H 1.0000 0 1.008 -0.133527 0.292520 -5.545687 8 H 1.0000 0 1.008 -1.972801 -1.809204 -3.762839 9 C 6.0000 0 12.011 -2.637551 2.470676 -0.881574 10 C 6.0000 0 12.011 -2.808890 4.414249 1.030735 11 H 1.0000 0 1.008 -1.095155 5.051666 1.954713 12 C 6.0000 0 12.011 -5.064090 5.479046 1.759349 13 H 1.0000 0 1.008 -5.039901 6.907262 3.238669 14 C 6.0000 0 12.011 -7.366873 4.812207 0.643323 15 H 1.0000 0 1.008 -9.127604 5.682771 1.219165 16 C 6.0000 0 12.011 -7.264361 3.042752 -1.317153 17 H 1.0000 0 1.008 -8.993701 2.523809 -2.301137 18 C 6.0000 0 12.011 -5.035284 1.944689 -2.082460 19 H 1.0000 0 1.008 -5.097996 0.622740 -3.647023 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492473604968 0.00000000 0.00000000 H 2 1 0 1.095123388745 113.21253353 0.00000000 H 2 1 3 1.106845600280 114.52015458 239.02646928 H 2 1 3 1.096474071148 110.90109346 119.80094786 C 1 2 3 1.492133600593 116.00614376 206.92995685 H 6 1 2 1.095985999816 110.96952862 30.54930607 H 6 1 2 1.107509855267 114.37147891 271.10490126 H 6 1 2 1.095941398160 113.26761818 150.23112094 C 1 2 3 1.383785683646 121.83720270 36.88590637 C 10 1 2 1.445705924631 123.72141053 354.56855315 H 11 10 1 1.084093314276 118.98546119 3.71602142 C 11 10 1 1.374903549111 122.83919613 184.51635822 H 13 11 10 1.088199580419 118.43462172 178.84120296 C 13 11 10 1.399370433369 122.28667335 357.99040960 H 15 13 11 1.083153353068 121.54014244 180.77436809 C 15 13 11 1.398565393874 116.62241283 358.30875793 H 17 15 13 1.088117505021 119.42722126 182.66501425 C 17 15 13 1.375883315535 122.29956419 1.77126708 H 19 17 15 1.084405049070 118.09481321 181.48199720 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.820366375495 0.00000000 0.00000000 H 2 1 0 2.069483287580 113.21253353 0.00000000 H 2 1 3 2.091635057064 114.52015458 239.02646928 H 2 1 3 2.072035707416 110.90109346 119.80094786 C 1 2 3 2.819723860343 116.00614376 206.92995685 H 6 1 2 2.071113386265 110.96952862 30.54930607 H 6 1 2 2.092890317074 114.37147891 271.10490126 H 6 1 2 2.071029101349 113.26761818 150.23112094 C 1 2 3 2.614975970131 121.83720270 36.88590637 C 10 1 2 2.731988267740 123.72141053 354.56855315 H 11 10 1 2.048639467597 118.98546119 3.71602142 C 11 10 1 2.598191168375 122.83919613 184.51635822 H 13 11 10 2.056399186039 118.43462172 178.84120296 C 13 11 10 2.644426878974 122.28667335 357.99040960 H 15 13 11 2.046863198337 121.54014244 180.77436809 C 15 13 11 2.642905574802 116.62241283 358.30875793 H 17 15 13 2.056244086016 119.42722126 182.66501425 C 17 15 13 2.600042658592 122.29956419 1.77126708 H 19 17 15 2.049228560983 118.09481321 181.48199720 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.655e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.029 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21662 ( 0.0 sec) 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 ... 21662 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.42 (69.53%) Average number of basis functions per batch ... 244.76 (70.94%) Average number of large shells per batch ... 78.91 (79.37%) Average number of large basis fcns per batch ... 192.07 (78.47%) Maximum spatial batch extension ... 17.93, 18.69, 17.42 au Average spatial batch extension ... 0.34, 0.36, 0.33 au Time for grid setup = 0.086 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8015 ( 0.0 sec) 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 ... 8015 Total number of batches ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.00 (71.33%) Average number of basis functions per batch ... 253.11 (73.37%) Average number of large shells per batch ... 81.50 (79.90%) Average number of large basis fcns per batch ... 199.61 (78.86%) Maximum spatial batch extension ... 11.06, 15.67, 13.98 au Average spatial batch extension ... 0.37, 0.41, 0.36 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10211 ( 0.0 sec) 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 ... 10211 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.68 (71.81%) Average number of basis functions per batch ... 253.86 (73.58%) Average number of large shells per batch ... 82.23 (80.08%) Average number of large basis fcns per batch ... 201.32 (79.30%) Maximum spatial batch extension ... 7.42, 8.57, 9.97 au Average spatial batch extension ... 0.31, 0.34, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18891 ( 0.0 sec) 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 ... 18891 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 945 Average number of shells per batch ... 101.36 (70.88%) Average number of basis functions per batch ... 250.74 (72.68%) Average number of large shells per batch ... 80.97 (79.89%) Average number of large basis fcns per batch ... 197.69 (78.84%) Maximum spatial batch extension ... 17.10, 17.85, 13.88 au Average spatial batch extension ... 0.33, 0.37, 0.33 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) Time for X-Grid setup = 0.312 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 613 GEPOL Volume ... 1135.9527 GEPOL Surface-area ... 623.8425 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 -348.9618702958 0.000000000000 0.00025552 0.00000374 0.0005547 0.000771944 1 -348.9618757644 -0.000005468583 0.00049766 0.00000712 0.0005023 0.000697819 2 -348.9618847519 -0.000008987531 0.00079117 0.00001140 0.0004019 0.000558214 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -348.96189499 -0.0000102331 0.000241 0.000241 0.001177 0.000017 *** Restarting incremental Fock matrix formation *** 4 -348.96190075 -0.0000057697 0.000004 0.000016 0.000004 0.000000 5 -348.96190075 0.0000000087 0.000007 0.000011 0.000003 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84253 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84253 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4213 Average number of shells per batch ... 95.16 (66.54%) Average number of basis functions per batch ... 233.48 (67.68%) Average number of large shells per batch ... 74.19 (77.96%) Average number of large basis fcns per batch ... 179.23 (76.76%) Maximum spatial batch extension ... 14.91, 17.03, 14.89 au Average spatial batch extension ... 0.24, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000200745 Integrated number of electrons ... 65.999991719 Previous integrated no of electrons ... 65.999529375 Old exchange energy = -5.896612341 Eh New exchange energy = -5.896631357 Eh Exchange energy change after final integration = -0.000019016 Eh Total energy after final integration = -348.962120505 Eh Final COS-X integration done in = 4.196 sec Total Energy : -348.96212051 Eh -9495.74205 eV Last Energy change ... 1.4162e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962120505165 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000116883 -0.000148911 -0.000033346 2 C : -0.000396531 -0.000080573 -0.000425811 3 H : -0.000007231 -0.000007808 0.000027763 4 H : 0.000084582 -0.000102223 0.000103020 5 H : -0.000069543 -0.000104456 0.000351558 6 C : -0.000030469 0.000173188 0.000112666 7 H : -0.000100959 -0.000029151 -0.000063053 8 H : -0.000090181 0.000013010 -0.000021766 9 H : -0.000088241 -0.000028792 -0.000092627 10 C : 0.000193951 -0.000145834 0.000128221 11 C : -0.000413866 0.000141216 0.000131597 12 H : 0.000006686 -0.000118789 -0.000014641 13 C : 0.000321930 -0.000136699 -0.000029646 14 H : -0.000051365 -0.000032738 0.000029162 15 C : -0.000374359 -0.000000441 -0.000083191 16 H : -0.000021893 0.000039097 0.000008982 17 C : -0.000134758 0.000087892 0.000048654 18 H : -0.000027904 0.000026413 -0.000085355 19 C : 0.000057485 0.000041992 -0.000021173 20 H : -0.000106230 0.000027281 -0.000044974 Difference to translation invariance: : -0.0013657798 -0.0003863266 0.0000260415 Norm of the cartesian gradient ... 0.0011255128 RMS gradient ... 0.0001453031 MAX gradient ... 0.0004258113 ------- TIMINGS ------- Total SCF gradient time ... 8.470 sec One electron gradient .... 0.084 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.787 sec ( 9.3%) COSX gradient .... 4.236 sec ( 50.0%) XC gradient .... 2.381 sec ( 28.1%) CPCM gradient .... 0.451 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.439 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962120505 Eh Current gradient norm .... 0.001125513 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 .... 0.999504166 Lowest eigenvalues of augmented Hessian: -0.000003630 0.001054732 0.006706265 0.016661701 0.020145351 Length of the computed step .... 0.031502465 The final length of the internal step .... 0.031502465 Converting the step to cartesian space: Initial RMS(Int)= 0.0032666535 Transforming coordinates: Iter 0: RMS(Cart)= 0.0057569424 RMS(Int)= 0.0032661888 Iter 1: RMS(Cart)= 0.0000288683 RMS(Int)= 0.0000222182 Iter 2: RMS(Cart)= 0.0000003128 RMS(Int)= 0.0000001908 Iter 3: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000027 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000089694 0.0000050000 NO RMS gradient 0.0000736813 0.0001000000 YES MAX gradient 0.0002372783 0.0003000000 YES RMS step 0.0032666535 0.0020000000 NO MAX step 0.0124019275 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.10 Max(Dihed) 0.71 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4925 -0.000102 0.0002 1.4926 2. B(H 2,C 1) 1.0951 0.000010 -0.0000 1.0951 3. B(H 3,C 1) 1.1068 0.000013 0.0001 1.1069 4. B(H 4,C 1) 1.0965 0.000018 -0.0001 1.0964 5. B(C 5,C 0) 1.4921 -0.000111 -0.0001 1.4921 6. B(H 6,C 5) 1.0960 -0.000013 -0.0001 1.0959 7. B(H 7,C 5) 1.1075 0.000019 0.0000 1.1075 8. B(H 8,C 5) 1.0959 0.000020 0.0001 1.0961 9. B(C 9,C 0) 1.3838 -0.000101 -0.0000 1.3838 10. B(C 10,C 9) 1.4457 0.000004 -0.0001 1.4456 11. B(H 11,C 10) 1.0841 0.000018 -0.0000 1.0841 12. B(C 12,C 10) 1.3749 -0.000199 -0.0000 1.3749 13. B(H 13,C 12) 1.0882 0.000004 -0.0000 1.0882 14. B(C 14,C 12) 1.3994 0.000216 0.0001 1.3995 15. B(H 15,C 14) 1.0832 -0.000013 0.0000 1.0832 16. B(C 16,C 14) 1.3986 -0.000008 -0.0001 1.3984 17. B(H 17,C 16) 1.0881 0.000002 0.0000 1.0881 18. B(C 18,C 16) 1.3759 0.000105 0.0001 1.3760 19. B(C 18,C 9) 1.4461 0.000003 -0.0002 1.4459 20. B(H 19,C 18) 1.0844 0.000012 -0.0000 1.0844 21. A(C 5,C 0,C 9) 121.38 0.000056 -0.05 121.33 22. A(C 1,C 0,C 9) 121.84 -0.000100 -0.03 121.80 23. A(C 1,C 0,C 5) 116.01 0.000041 0.10 116.11 24. A(H 3,C 1,H 4) 105.48 -0.000063 -0.04 105.44 25. A(H 2,C 1,H 3) 105.47 -0.000125 -0.02 105.45 26. A(H 2,C 1,H 4) 106.62 -0.000198 0.08 106.70 27. A(C 0,C 1,H 4) 110.90 0.000152 -0.02 110.88 28. A(C 0,C 1,H 3) 114.52 0.000185 -0.03 114.49 29. A(C 0,C 1,H 2) 113.21 0.000009 0.03 113.24 30. A(H 7,C 5,H 8) 105.45 -0.000046 -0.02 105.43 31. A(H 6,C 5,H 8) 106.46 -0.000040 -0.00 106.46 32. A(C 0,C 5,H 8) 113.27 0.000076 0.02 113.29 33. A(H 6,C 5,H 7) 105.69 -0.000017 0.05 105.74 34. A(C 0,C 5,H 7) 114.37 -0.000039 -0.02 114.36 35. A(C 0,C 5,H 6) 110.97 0.000056 -0.02 110.95 36. A(C 10,C 9,C 18) 112.92 -0.000076 0.03 112.96 37. A(C 0,C 9,C 18) 123.35 0.000008 -0.03 123.32 38. A(C 0,C 9,C 10) 123.72 0.000068 -0.00 123.72 39. A(H 11,C 10,C 12) 118.17 0.000070 0.03 118.20 40. A(C 9,C 10,C 12) 122.84 0.000069 -0.02 122.82 41. A(C 9,C 10,H 11) 118.99 -0.000140 -0.01 118.98 42. A(H 13,C 12,C 14) 119.27 -0.000031 0.00 119.27 43. A(C 10,C 12,C 14) 122.29 0.000068 -0.00 122.28 44. A(C 10,C 12,H 13) 118.43 -0.000037 0.00 118.44 45. A(H 15,C 14,C 16) 121.79 0.000098 0.01 121.80 46. A(C 12,C 14,C 16) 116.62 -0.000117 0.01 116.63 47. A(C 12,C 14,H 15) 121.54 0.000019 -0.01 121.53 48. A(H 17,C 16,C 18) 118.27 -0.000061 -0.01 118.26 49. A(C 14,C 16,C 18) 122.30 0.000001 0.00 122.30 50. A(C 14,C 16,H 17) 119.43 0.000060 0.01 119.43 51. A(C 9,C 18,C 16) 122.79 0.000054 -0.02 122.77 52. A(C 16,C 18,H 19) 118.09 -0.000067 0.02 118.12 53. A(C 9,C 18,H 19) 119.11 0.000013 -0.00 119.11 54. D(H 4,C 1,C 0,C 9) 156.69 -0.000228 0.39 157.07 55. D(H 4,C 1,C 0,C 5) -33.27 -0.000237 0.33 -32.93 56. D(H 2,C 1,C 0,C 9) 36.89 -0.000088 0.28 37.16 57. D(H 2,C 1,C 0,C 5) -153.07 -0.000098 0.23 -152.84 58. D(H 3,C 1,C 0,C 5) 85.96 -0.000079 0.25 86.20 59. D(H 3,C 1,C 0,C 9) -84.09 -0.000070 0.30 -83.79 60. D(H 6,C 5,C 0,C 1) 30.55 -0.000019 -0.62 29.93 61. D(H 8,C 5,C 0,C 1) 150.23 0.000022 -0.63 149.60 62. D(H 8,C 5,C 0,C 9) -39.68 -0.000004 -0.68 -40.36 63. D(H 7,C 5,C 0,C 1) -88.90 -0.000010 -0.66 -89.55 64. D(H 7,C 5,C 0,C 9) 81.20 -0.000037 -0.71 80.49 65. D(H 6,C 5,C 0,C 9) -159.36 -0.000045 -0.68 -160.03 66. D(C 18,C 9,C 0,C 1) 173.84 -0.000014 -0.01 173.83 67. D(C 10,C 9,C 0,C 5) -174.94 -0.000000 0.07 -174.88 68. D(C 10,C 9,C 0,C 1) -5.43 -0.000013 0.02 -5.41 69. D(C 18,C 9,C 0,C 5) 4.32 -0.000001 0.04 4.37 70. D(C 12,C 10,C 9,C 18) 5.18 0.000008 -0.04 5.14 71. D(C 12,C 10,C 9,C 0) -175.48 0.000008 -0.07 -175.56 72. D(H 11,C 10,C 9,C 18) -175.62 0.000005 -0.03 -175.65 73. D(H 11,C 10,C 9,C 0) 3.72 0.000005 -0.06 3.66 74. D(C 14,C 12,C 10,H 11) 178.78 -0.000000 0.00 178.79 75. D(C 14,C 12,C 10,C 9) -2.01 -0.000005 0.02 -1.99 76. D(H 13,C 12,C 10,H 11) -0.36 0.000001 -0.00 -0.37 77. D(H 13,C 12,C 10,C 9) 178.84 -0.000004 0.01 178.85 78. D(C 16,C 14,C 12,H 13) 177.45 -0.000003 0.02 177.47 79. D(C 16,C 14,C 12,C 10) -1.69 -0.000002 0.02 -1.67 80. D(H 15,C 14,C 12,H 13) -0.08 -0.000002 -0.01 -0.10 81. D(H 15,C 14,C 12,C 10) -179.23 -0.000001 -0.02 -179.25 82. D(C 18,C 16,C 14,C 12) 1.77 -0.000000 -0.02 1.75 83. D(H 17,C 16,C 14,H 15) 0.19 0.000002 0.01 0.20 84. D(H 17,C 16,C 14,C 12) -177.33 0.000005 -0.03 -177.36 85. D(C 18,C 16,C 14,H 15) 179.30 -0.000004 0.02 179.32 86. D(H 19,C 18,C 16,H 17) 0.60 -0.000006 -0.02 0.58 87. D(C 9,C 18,C 16,H 17) -179.04 0.000001 -0.00 -179.04 88. D(C 9,C 18,C 16,C 14) 1.84 0.000005 -0.01 1.83 89. D(H 19,C 18,C 9,C 10) 175.27 -0.000000 0.05 175.32 90. D(H 19,C 18,C 9,C 0) -4.07 -0.000000 0.08 -3.99 91. D(H 19,C 18,C 16,C 14) -178.52 -0.000002 -0.03 -178.54 92. D(C 16,C 18,C 9,C 10) -5.10 -0.000007 0.04 -5.06 93. D(C 16,C 18,C 9,C 0) 175.56 -0.000008 0.07 175.63 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.218007 0.663432 -0.804033 C 1.095309 1.069921 -0.222689 H 1.028223 1.370650 0.828171 H 1.584209 1.916903 -0.741240 H 1.815367 0.244412 -0.268896 C -0.162818 -0.310023 -1.933470 H 0.709506 -0.967000 -1.842167 H -0.084191 0.156299 -2.934942 H -1.040567 -0.964503 -1.984719 C -1.395524 1.306698 -0.465702 C -1.485912 2.335431 0.545884 H -0.578965 2.671900 1.035248 C -2.679191 2.900022 0.930081 H -2.666586 3.656115 1.712598 C -3.897560 2.547717 0.338457 H -4.829161 3.009157 0.642453 C -3.843244 1.610622 -0.698110 H -4.758172 1.336064 -1.219255 C -2.663785 1.028321 -1.101894 H -2.696602 0.327803 -1.928995 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.411973 1.253704 -1.519402 1 C 6.0000 0 12.011 2.069833 2.021858 -0.420821 2 H 1.0000 0 1.008 1.943060 2.590154 1.565017 3 H 1.0000 0 1.008 2.993721 3.622422 -1.400741 4 H 1.0000 0 1.008 3.430547 0.461871 -0.508141 5 C 6.0000 0 12.011 -0.307681 -0.585859 -3.653730 6 H 1.0000 0 1.008 1.340772 -1.827365 -3.481192 7 H 1.0000 0 1.008 -0.159098 0.295363 -5.546236 8 H 1.0000 0 1.008 -1.966387 -1.822646 -3.750575 9 C 6.0000 0 12.011 -2.637157 2.469301 -0.880049 10 C 6.0000 0 12.011 -2.807967 4.413324 1.031572 11 H 1.0000 0 1.008 -1.094086 5.049160 1.956334 12 C 6.0000 0 12.011 -5.062936 5.480247 1.757598 13 H 1.0000 0 1.008 -5.039118 6.909055 3.236340 14 C 6.0000 0 12.011 -7.365320 4.814487 0.639591 15 H 1.0000 0 1.008 -9.125792 5.686483 1.214061 16 C 6.0000 0 12.011 -7.262678 3.043634 -1.319236 17 H 1.0000 0 1.008 -8.991642 2.524795 -2.304057 18 C 6.0000 0 12.011 -5.033825 1.943244 -2.082277 19 H 1.0000 0 1.008 -5.095840 0.619459 -3.645272 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492645758630 0.00000000 0.00000000 H 2 1 0 1.095100460401 113.24247783 0.00000000 H 2 1 3 1.106931576859 114.48981413 239.04906366 H 2 1 3 1.096396527907 110.87854452 119.90937619 C 1 2 3 1.492075746108 116.10013337 207.15491911 H 6 1 2 1.095857113705 110.94709573 29.92668918 H 6 1 2 1.107512514468 114.35593385 270.44693924 H 6 1 2 1.096090025070 113.28671424 149.60302441 C 1 2 3 1.383764944048 121.79580582 37.16574759 C 10 1 2 1.445602988041 123.71848790 354.59450456 H 11 10 1 1.084085225244 118.97578228 3.65760994 C 11 10 1 1.374875950512 122.82268722 184.44447650 H 13 11 10 1.088194786750 118.43859080 178.85226318 C 13 11 10 1.399486034242 122.28194859 358.00705018 H 15 13 11 1.083154148191 121.52574552 180.75409022 C 15 13 11 1.398415891065 116.63050103 358.32657321 H 17 15 13 1.088148517301 119.43424885 182.63732061 C 17 15 13 1.375949934370 122.30384526 1.75175954 H 19 17 15 1.084388412768 118.11724972 181.45649125 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.820691698769 0.00000000 0.00000000 H 2 1 0 2.069439959288 113.24247783 0.00000000 H 2 1 3 2.091797529254 114.48981413 239.04906366 H 2 1 3 2.071889171927 110.87854452 119.90937619 C 1 2 3 2.819614531211 116.10013337 207.15491911 H 6 1 2 2.070869826811 110.94709573 29.92668918 H 6 1 2 2.092895342234 114.35593385 270.44693924 H 6 1 2 2.071309965506 113.28671424 149.60302441 C 1 2 3 2.614936777973 121.79580582 37.16574759 C 10 1 2 2.731793745776 123.71848790 354.59450456 H 11 10 1 2.048624181542 118.97578228 3.65760994 C 11 10 1 2.598139014583 122.82268722 184.44447650 H 13 11 10 2.056390127318 118.43859080 178.85226318 C 13 11 10 2.644645332964 122.28194859 358.00705018 H 15 13 11 2.046864700902 121.52574552 180.75409022 C 15 13 11 2.642623055436 116.63050103 358.32657321 H 17 15 13 2.056302690731 119.43424885 182.63732061 C 17 15 13 2.600168549946 122.30384526 1.75175954 H 19 17 15 2.049197122930 118.11724972 181.45649125 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.643e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.029 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21660 ( 0.0 sec) 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 ... 21660 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.73 (69.74%) Average number of basis functions per batch ... 246.00 (71.30%) Average number of large shells per batch ... 78.98 (79.19%) Average number of large basis fcns per batch ... 191.91 (78.01%) Maximum spatial batch extension ... 17.93, 18.69, 17.41 au Average spatial batch extension ... 0.35, 0.36, 0.34 au Time for grid setup = 0.090 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8013 ( 0.0 sec) 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 ... 8013 Total number of batches ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.78 (71.17%) Average number of basis functions per batch ... 252.11 (73.08%) Average number of large shells per batch ... 81.33 (79.91%) Average number of large basis fcns per batch ... 199.11 (78.98%) Maximum spatial batch extension ... 11.06, 15.67, 13.74 au Average spatial batch extension ... 0.37, 0.41, 0.36 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10210 ( 0.0 sec) 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 ... 10210 Total number of batches ... 167 Average number of points per batch ... 61 Average number of grid points per atom ... 510 Average number of shells per batch ... 102.64 (71.77%) Average number of basis functions per batch ... 253.91 (73.60%) Average number of large shells per batch ... 82.27 (80.16%) Average number of large basis fcns per batch ... 201.64 (79.41%) Maximum spatial batch extension ... 7.42, 8.57, 9.97 au Average spatial batch extension ... 0.31, 0.35, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18888 ( 0.0 sec) 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 ... 18888 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 101.36 (70.88%) Average number of basis functions per batch ... 250.33 (72.56%) Average number of large shells per batch ... 80.74 (79.66%) Average number of large basis fcns per batch ... 197.46 (78.88%) Maximum spatial batch extension ... 17.09, 17.85, 13.88 au Average spatial batch extension ... 0.33, 0.36, 0.32 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 = 0.321 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 614 GEPOL Volume ... 1135.7469 GEPOL Surface-area ... 623.8392 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 -348.9618675275 0.000000000000 0.00024267 0.00000392 0.0006030 0.000812844 1 -348.9618736077 -0.000006080189 0.00046738 0.00000739 0.0005459 0.000734787 2 -348.9618835951 -0.000009987409 0.00074013 0.00001179 0.0004369 0.000587872 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -348.96189497 -0.0000113782 0.000262 0.000262 0.001095 0.000018 *** Restarting incremental Fock matrix formation *** 4 -348.96190137 -0.0000063978 0.000003 0.000012 0.000007 0.000000 5 -348.96190137 0.0000000058 0.000005 0.000007 0.000003 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84248 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84248 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.96 (66.41%) Average number of basis functions per batch ... 233.20 (67.60%) Average number of large shells per batch ... 74.11 (78.04%) Average number of large basis fcns per batch ... 179.07 (76.79%) Maximum spatial batch extension ... 17.01, 18.85, 14.88 au Average spatial batch extension ... 0.24, 0.25, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000209530 Integrated number of electrons ... 65.999994690 Previous integrated no of electrons ... 65.999545978 Old exchange energy = -5.896624734 Eh New exchange energy = -5.896643134 Eh Exchange energy change after final integration = -0.000018401 Eh Total energy after final integration = -348.962129299 Eh Final COS-X integration done in = 4.208 sec Total Energy : -348.96212930 Eh -9495.74229 eV Last Energy change ... -2.4459e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962129298904 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000074545 -0.000252841 -0.000212496 2 C : -0.000410493 -0.000098834 -0.000106644 3 H : -0.000009976 0.000055089 -0.000014434 4 H : 0.000097360 -0.000117961 0.000060430 5 H : -0.000069332 -0.000090668 0.000216117 6 C : -0.000102301 0.000152571 0.000110549 7 H : -0.000105915 -0.000014810 -0.000021840 8 H : -0.000117302 0.000059527 -0.000024385 9 H : -0.000063237 -0.000041599 -0.000106472 10 C : 0.000078604 -0.000091496 0.000161400 11 C : -0.000371591 0.000149817 0.000142222 12 H : 0.000016477 -0.000137243 -0.000030963 13 C : 0.000358454 -0.000132040 -0.000027592 14 H : -0.000044459 -0.000035692 0.000029362 15 C : -0.000438366 -0.000078160 -0.000186143 16 H : -0.000014904 0.000044480 0.000021933 17 C : -0.000102892 0.000195665 0.000173679 18 H : -0.000028529 0.000009577 -0.000106613 19 C : 0.000135989 -0.000021873 -0.000075106 20 H : -0.000098130 0.000031597 -0.000035890 Difference to translation invariance: : -0.0013650892 -0.0004148949 -0.0000328859 Norm of the cartesian gradient ... 0.0011148576 RMS gradient ... 0.0001439275 MAX gradient ... 0.0004383662 ------- TIMINGS ------- Total SCF gradient time ... 8.480 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.7%) RI-J Coulomb gradient .... 0.786 sec ( 9.3%) COSX gradient .... 4.240 sec ( 50.0%) XC gradient .... 2.308 sec ( 27.2%) CPCM gradient .... 0.456 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.443 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962129299 Eh Current gradient norm .... 0.001114858 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 .... 0.999414436 Lowest eigenvalues of augmented Hessian: -0.000004706 0.000976772 0.006869444 0.016714118 0.020068239 Length of the computed step .... 0.034236777 The final length of the internal step .... 0.034236777 Converting the step to cartesian space: Initial RMS(Int)= 0.0035501884 Transforming coordinates: Iter 0: RMS(Cart)= 0.0060115895 RMS(Int)= 0.0035500568 Iter 1: RMS(Cart)= 0.0000296367 RMS(Int)= 0.0000228105 Iter 2: RMS(Cart)= 0.0000003064 RMS(Int)= 0.0000001895 Iter 3: RMS(Cart)= 0.0000000033 RMS(Int)= 0.0000000025 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000087937 0.0000050000 NO RMS gradient 0.0000765162 0.0001000000 YES MAX gradient 0.0002688655 0.0003000000 YES RMS step 0.0035501884 0.0020000000 NO MAX step 0.0126765718 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.13 Max(Dihed) 0.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4926 -0.000045 0.0003 1.4930 2. B(H 2,C 1) 1.0951 -0.000007 -0.0000 1.0951 3. B(H 3,C 1) 1.1069 0.000026 0.0000 1.1070 4. B(H 4,C 1) 1.0964 0.000010 -0.0001 1.0963 5. B(C 5,C 0) 1.4921 -0.000166 0.0001 1.4922 6. B(H 6,C 5) 1.0959 -0.000021 -0.0001 1.0957 7. B(H 7,C 5) 1.1075 0.000035 -0.0001 1.1075 8. B(H 8,C 5) 1.0961 0.000006 0.0002 1.0963 9. B(C 9,C 0) 1.3838 -0.000118 -0.0001 1.3837 10. B(C 10,C 9) 1.4456 -0.000029 -0.0001 1.4455 11. B(H 11,C 10) 1.0841 0.000013 -0.0000 1.0841 12. B(C 12,C 10) 1.3749 -0.000208 0.0001 1.3750 13. B(H 13,C 12) 1.0882 0.000004 -0.0000 1.0882 14. B(C 14,C 12) 1.3995 0.000269 -0.0001 1.3994 15. B(H 15,C 14) 1.0832 -0.000012 0.0000 1.0832 16. B(C 16,C 14) 1.3984 -0.000089 -0.0001 1.3983 17. B(H 17,C 16) 1.0881 0.000017 0.0000 1.0882 18. B(C 18,C 16) 1.3759 0.000121 -0.0000 1.3759 19. B(C 18,C 9) 1.4459 -0.000085 -0.0001 1.4458 20. B(H 19,C 18) 1.0844 0.000000 -0.0000 1.0844 21. A(C 5,C 0,C 9) 121.32 0.000045 -0.06 121.26 22. A(C 1,C 0,C 9) 121.80 -0.000177 -0.02 121.78 23. A(C 1,C 0,C 5) 116.10 0.000129 0.11 116.21 24. A(H 3,C 1,H 4) 105.44 -0.000086 -0.03 105.42 25. A(H 2,C 1,H 3) 105.45 -0.000134 0.01 105.46 26. A(H 2,C 1,H 4) 106.70 -0.000111 0.13 106.84 27. A(C 0,C 1,H 4) 110.88 0.000092 -0.05 110.83 28. A(C 0,C 1,H 3) 114.49 0.000139 -0.07 114.42 29. A(C 0,C 1,H 2) 113.24 0.000066 0.02 113.26 30. A(H 7,C 5,H 8) 105.43 -0.000039 -0.02 105.41 31. A(H 6,C 5,H 8) 106.46 -0.000039 -0.00 106.46 32. A(C 0,C 5,H 8) 113.29 0.000129 -0.00 113.28 33. A(H 6,C 5,H 7) 105.74 0.000043 0.05 105.79 34. A(C 0,C 5,H 7) 114.36 -0.000094 0.01 114.36 35. A(C 0,C 5,H 6) 110.95 -0.000004 -0.03 110.91 36. A(C 10,C 9,C 18) 112.96 -0.000013 0.05 113.00 37. A(C 0,C 9,C 18) 123.32 -0.000035 -0.03 123.29 38. A(C 0,C 9,C 10) 123.72 0.000047 -0.02 123.70 39. A(H 11,C 10,C 12) 118.20 0.000110 0.01 118.21 40. A(C 9,C 10,C 12) 122.82 0.000035 -0.02 122.80 41. A(C 9,C 10,H 11) 118.98 -0.000145 0.01 118.99 42. A(H 13,C 12,C 14) 119.27 -0.000022 0.01 119.28 43. A(C 10,C 12,C 14) 122.28 0.000058 -0.01 122.27 44. A(C 10,C 12,H 13) 118.44 -0.000037 0.01 118.45 45. A(H 15,C 14,C 16) 121.80 0.000117 -0.01 121.79 46. A(C 12,C 14,C 16) 116.63 -0.000126 0.03 116.66 47. A(C 12,C 14,H 15) 121.53 0.000009 -0.01 121.51 48. A(H 17,C 16,C 18) 118.26 -0.000101 0.01 118.26 49. A(C 14,C 16,C 18) 122.30 0.000033 0.00 122.30 50. A(C 14,C 16,H 17) 119.43 0.000068 -0.01 119.43 51. A(C 9,C 18,C 16) 122.77 0.000011 -0.03 122.74 52. A(C 16,C 18,H 19) 118.12 -0.000036 0.04 118.15 53. A(C 9,C 18,H 19) 119.11 0.000024 -0.01 119.10 54. D(H 4,C 1,C 0,C 9) 157.08 -0.000149 0.47 157.55 55. D(H 4,C 1,C 0,C 5) -32.94 -0.000164 0.54 -32.40 56. D(H 2,C 1,C 0,C 9) 37.17 -0.000118 0.32 37.49 57. D(H 2,C 1,C 0,C 5) -152.85 -0.000133 0.39 -152.45 58. D(H 3,C 1,C 0,C 5) 86.20 -0.000112 0.42 86.62 59. D(H 3,C 1,C 0,C 9) -83.79 -0.000097 0.35 -83.44 60. D(H 6,C 5,C 0,C 1) 29.93 -0.000020 -0.68 29.25 61. D(H 8,C 5,C 0,C 1) 149.60 0.000016 -0.70 148.90 62. D(H 8,C 5,C 0,C 9) -40.36 -0.000023 -0.63 -40.99 63. D(H 7,C 5,C 0,C 1) -89.55 -0.000008 -0.73 -90.28 64. D(H 7,C 5,C 0,C 9) 80.49 -0.000046 -0.65 79.84 65. D(H 6,C 5,C 0,C 9) -160.03 -0.000059 -0.60 -160.64 66. D(C 18,C 9,C 0,C 1) 173.83 -0.000012 0.07 173.90 67. D(C 10,C 9,C 0,C 5) -174.88 0.000008 -0.02 -174.89 68. D(C 10,C 9,C 0,C 1) -5.41 -0.000001 0.06 -5.34 69. D(C 18,C 9,C 0,C 5) 4.36 -0.000003 -0.02 4.35 70. D(C 12,C 10,C 9,C 18) 5.14 0.000008 -0.07 5.06 71. D(C 12,C 10,C 9,C 0) -175.56 -0.000002 -0.07 -175.62 72. D(H 11,C 10,C 9,C 18) -175.65 0.000008 -0.06 -175.71 73. D(H 11,C 10,C 9,C 0) 3.66 -0.000002 -0.05 3.61 74. D(C 14,C 12,C 10,H 11) 178.79 -0.000000 0.01 178.80 75. D(C 14,C 12,C 10,C 9) -1.99 -0.000002 0.03 -1.96 76. D(H 13,C 12,C 10,H 11) -0.37 -0.000001 0.00 -0.36 77. D(H 13,C 12,C 10,C 9) 178.85 -0.000002 0.02 178.87 78. D(C 16,C 14,C 12,H 13) 177.47 -0.000002 0.04 177.51 79. D(C 16,C 14,C 12,C 10) -1.67 -0.000002 0.03 -1.65 80. D(H 15,C 14,C 12,H 13) -0.10 -0.000002 -0.01 -0.11 81. D(H 15,C 14,C 12,C 10) -179.25 -0.000003 -0.02 -179.27 82. D(C 18,C 16,C 14,C 12) 1.75 -0.000001 -0.03 1.72 83. D(H 17,C 16,C 14,H 15) 0.20 0.000003 0.00 0.21 84. D(H 17,C 16,C 14,C 12) -177.36 0.000005 -0.04 -177.41 85. D(C 18,C 16,C 14,H 15) 179.32 -0.000003 0.02 179.34 86. D(H 19,C 18,C 16,H 17) 0.58 -0.000006 -0.01 0.57 87. D(C 9,C 18,C 16,H 17) -179.04 -0.000000 -0.01 -179.05 88. D(C 9,C 18,C 16,C 14) 1.83 0.000004 -0.02 1.81 89. D(H 19,C 18,C 9,C 10) 175.32 -0.000002 0.07 175.39 90. D(H 19,C 18,C 9,C 0) -3.99 0.000007 0.06 -3.92 91. D(H 19,C 18,C 16,C 14) -178.54 -0.000002 -0.02 -178.56 92. D(C 16,C 18,C 9,C 10) -5.06 -0.000008 0.07 -4.98 93. D(C 16,C 18,C 9,C 0) 175.63 0.000001 0.07 175.70 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.217706 0.663417 -0.803750 C 1.095295 1.069487 -0.220615 H 1.028537 1.363847 0.832044 H 1.580799 1.921035 -0.734951 H 1.817199 0.246250 -0.274982 C -0.164155 -0.310119 -1.933334 H 0.713743 -0.960251 -1.848107 H -0.097629 0.156265 -2.935589 H -1.037371 -0.971443 -1.977187 C -1.395221 1.306595 -0.465565 C -1.485263 2.335155 0.546131 H -0.578442 2.670899 1.036178 C -2.678601 2.900671 0.929211 H -2.666331 3.656859 1.711627 C -3.896498 2.548809 0.336496 H -4.828113 3.010691 0.639846 C -3.842292 1.611047 -0.699350 H -4.757271 1.336583 -1.220496 C -2.663038 1.027766 -1.102235 H -2.695313 0.326379 -1.928591 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.411405 1.253677 -1.518867 1 C 6.0000 0 12.011 2.069807 2.021038 -0.416903 2 H 1.0000 0 1.008 1.943654 2.577296 1.572334 3 H 1.0000 0 1.008 2.987277 3.630229 -1.388857 4 H 1.0000 0 1.008 3.434009 0.465345 -0.519641 5 C 6.0000 0 12.011 -0.310208 -0.586041 -3.653472 6 H 1.0000 0 1.008 1.348779 -1.814611 -3.492415 7 H 1.0000 0 1.008 -0.184492 0.295298 -5.547460 8 H 1.0000 0 1.008 -1.960347 -1.835762 -3.736342 9 C 6.0000 0 12.011 -2.636586 2.469106 -0.879791 10 C 6.0000 0 12.011 -2.806741 4.412804 1.032037 11 H 1.0000 0 1.008 -1.093096 5.047267 1.958093 12 C 6.0000 0 12.011 -5.061822 5.481474 1.755955 13 H 1.0000 0 1.008 -5.038635 6.910462 3.234506 14 C 6.0000 0 12.011 -7.363314 4.816552 0.635885 15 H 1.0000 0 1.008 -9.123810 5.689382 1.209134 16 C 6.0000 0 12.011 -7.260880 3.044438 -1.321581 17 H 1.0000 0 1.008 -8.989940 2.525776 -2.306403 18 C 6.0000 0 12.011 -5.032413 1.942196 -2.082923 19 H 1.0000 0 1.008 -5.093404 0.616766 -3.644508 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492953297948 0.00000000 0.00000000 H 2 1 0 1.095077685392 113.26344027 0.00000000 H 2 1 3 1.106972643820 114.42312200 239.07400395 H 2 1 3 1.096276202385 110.82498005 120.05723272 C 1 2 3 1.492180510751 116.20409354 207.54626095 H 6 1 2 1.095737303002 110.91455365 29.24949319 H 6 1 2 1.107454754589 114.36148200 269.72174656 H 6 1 2 1.096256756175 113.28317181 148.89935150 C 1 2 3 1.383686150737 121.77138852 37.48958110 C 10 1 2 1.445535508877 123.69760678 354.66070972 H 11 10 1 1.084064749771 118.98898988 3.60581177 C 11 10 1 1.374995540524 122.79922579 184.37499252 H 13 11 10 1.088184109769 118.44660633 178.87201194 C 13 11 10 1.399425516312 122.26892431 358.03615888 H 15 13 11 1.083172317538 121.51235423 180.73175716 C 15 13 11 1.398325145968 116.65599746 358.35328606 H 17 15 13 1.088168402980 119.42794093 182.59297029 C 17 15 13 1.375926771918 122.30487826 1.72183293 H 19 17 15 1.084365326726 118.15305775 181.43568911 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.821272863855 0.00000000 0.00000000 H 2 1 0 2.069396920759 113.26344027 0.00000000 H 2 1 3 2.091875134563 114.42312200 239.07400395 H 2 1 3 2.071661789644 110.82498005 120.05723272 C 1 2 3 2.819812507694 116.20409354 207.54626095 H 6 1 2 2.070643417394 110.91455365 29.24949319 H 6 1 2 2.092786191883 114.36148200 269.72174656 H 6 1 2 2.071625041631 113.28317181 148.89935150 C 1 2 3 2.614787880192 121.77138852 37.48958110 C 10 1 2 2.731666228635 123.69760678 354.66070972 H 11 10 1 2.048585488505 118.98898988 3.60581177 C 11 10 1 2.598365006953 122.79922579 184.37499252 H 13 11 10 2.056369950749 118.44660633 178.87201194 C 13 11 10 2.644530970650 122.26892431 358.03615888 H 15 13 11 2.046899035992 121.51235423 180.73175716 C 15 13 11 2.642451572056 116.65599746 358.35328606 H 17 15 13 2.056340269218 119.42794093 182.59297029 C 17 15 13 2.600124779255 122.30487826 1.72183293 H 19 17 15 2.049153496632 118.15305775 181.43568911 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.624e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21658 ( 0.0 sec) 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 ... 21658 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.69 (69.71%) Average number of basis functions per batch ... 245.87 (71.27%) Average number of large shells per batch ... 79.07 (79.31%) Average number of large basis fcns per batch ... 192.40 (78.25%) Maximum spatial batch extension ... 17.93, 18.69, 17.41 au Average spatial batch extension ... 0.35, 0.38, 0.34 au Time for grid setup = 0.092 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8013 ( 0.0 sec) 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 ... 8013 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.72 (71.13%) Average number of basis functions per batch ... 252.06 (73.06%) Average number of large shells per batch ... 81.33 (79.96%) Average number of large basis fcns per batch ... 199.11 (78.99%) Maximum spatial batch extension ... 11.06, 15.67, 13.73 au Average spatial batch extension ... 0.37, 0.41, 0.36 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10211 ( 0.0 sec) 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 ... 10211 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.64 (71.77%) Average number of basis functions per batch ... 253.73 (73.54%) Average number of large shells per batch ... 82.27 (80.16%) Average number of large basis fcns per batch ... 201.64 (79.47%) Maximum spatial batch extension ... 7.42, 8.57, 9.97 au Average spatial batch extension ... 0.31, 0.35, 0.32 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18885 ( 0.0 sec) 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 ... 18885 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 101.26 (70.81%) Average number of basis functions per batch ... 250.18 (72.52%) Average number of large shells per batch ... 80.64 (79.64%) Average number of large basis fcns per batch ... 197.21 (78.83%) Maximum spatial batch extension ... 14.84, 15.91, 13.87 au Average spatial batch extension ... 0.31, 0.32, 0.30 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 614 GEPOL Volume ... 1135.8150 GEPOL Surface-area ... 623.8255 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 -348.9618586170 0.000000000000 0.00023526 0.00000401 0.0006285 0.000848189 1 -348.9618652260 -0.000006608985 0.00042321 0.00000738 0.0005690 0.000766719 2 -348.9618760729 -0.000010846952 0.00066501 0.00001172 0.0004554 0.000613589 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -348.96188844 -0.0000123663 0.000274 0.000274 0.000970 0.000017 *** Restarting incremental Fock matrix formation *** 4 -348.96189539 -0.0000069487 0.000003 0.000015 0.000007 0.000000 5 -348.96189539 -0.0000000054 0.000004 0.000012 0.000004 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84243 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84243 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.84 (66.32%) Average number of basis functions per batch ... 232.62 (67.43%) Average number of large shells per batch ... 73.86 (77.88%) Average number of large basis fcns per batch ... 178.50 (76.73%) Maximum spatial batch extension ... 17.01, 17.21, 14.88 au Average spatial batch extension ... 0.24, 0.25, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000224257 Integrated number of electrons ... 65.999995693 Previous integrated no of electrons ... 65.999523409 Old exchange energy = -5.896631660 Eh New exchange energy = -5.896649614 Eh Exchange energy change after final integration = -0.000017954 Eh Total energy after final integration = -348.962137598 Eh Final COS-X integration done in = 4.229 sec Total Energy : -348.96213760 Eh -9495.74252 eV Last Energy change ... 6.2032e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8858e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 25 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962137597654 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000039247 -0.000244552 -0.000315710 2 C : -0.000277221 -0.000124442 0.000355129 3 H : -0.000059641 0.000123500 -0.000063034 4 H : 0.000069144 -0.000150803 -0.000030901 5 H : -0.000091721 -0.000091150 0.000012868 6 C : -0.000176231 0.000108346 0.000003389 7 H : -0.000107992 -0.000003277 0.000032462 8 H : -0.000143294 0.000086114 -0.000020466 9 H : -0.000050423 -0.000046557 -0.000095813 10 C : -0.000072276 -0.000044472 0.000117143 11 C : -0.000182440 0.000083828 0.000130114 12 H : -0.000005812 -0.000131143 -0.000024917 13 C : 0.000212121 -0.000081212 -0.000000482 14 H : -0.000041500 -0.000037163 0.000026281 15 C : -0.000348912 -0.000134740 -0.000250249 16 H : -0.000016077 0.000046444 0.000029443 17 C : -0.000046006 0.000252040 0.000253521 18 H : -0.000036774 0.000006177 -0.000109960 19 C : 0.000127162 -0.000095506 -0.000129713 20 H : -0.000077408 0.000035387 -0.000026804 Difference to translation invariance: : -0.0013645483 -0.0004431799 -0.0001076990 Norm of the cartesian gradient ... 0.0010469436 RMS gradient ... 0.0001351598 MAX gradient ... 0.0003551290 ------- TIMINGS ------- Total SCF gradient time ... 8.485 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.141 sec ( 1.7%) RI-J Coulomb gradient .... 0.788 sec ( 9.3%) COSX gradient .... 4.269 sec ( 50.3%) XC gradient .... 2.288 sec ( 27.0%) CPCM gradient .... 0.453 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.440 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962137598 Eh Current gradient norm .... 0.001046944 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 .... 0.999667067 Lowest eigenvalues of augmented Hessian: -0.000004026 0.000963236 0.006727281 0.015726553 0.018372031 Length of the computed step .... 0.025810813 The final length of the internal step .... 0.025810813 Converting the step to cartesian space: Initial RMS(Int)= 0.0026764566 Transforming coordinates: Iter 0: RMS(Cart)= 0.0043869960 RMS(Int)= 0.0026764673 Iter 1: RMS(Cart)= 0.0000154423 RMS(Int)= 0.0000117282 Iter 2: RMS(Cart)= 0.0000001084 RMS(Int)= 0.0000000680 Iter 3: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000006 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000082988 0.0000050000 NO RMS gradient 0.0000727572 0.0001000000 YES MAX gradient 0.0002153319 0.0003000000 YES RMS step 0.0026764566 0.0020000000 NO MAX step 0.0096491934 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.11 Max(Dihed) 0.55 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,C 0) 1.4930 0.000045 0.0003 1.4932 2. B(H 2,C 1) 1.0951 -0.000026 0.0000 1.0951 3. B(H 3,C 1) 1.1070 0.000029 -0.0000 1.1069 4. B(H 4,C 1) 1.0963 0.000002 -0.0001 1.0961 5. B(C 5,C 0) 1.4922 -0.000153 0.0003 1.4924 6. B(H 6,C 5) 1.0957 -0.000024 -0.0001 1.0957 7. B(H 7,C 5) 1.1075 0.000037 -0.0001 1.1073 8. B(H 8,C 5) 1.0963 -0.000005 0.0001 1.0964 9. B(C 9,C 0) 1.3837 -0.000147 0.0000 1.3837 10. B(C 10,C 9) 1.4455 -0.000036 -0.0000 1.4455 11. B(H 11,C 10) 1.0841 0.000000 -0.0000 1.0841 12. B(C 12,C 10) 1.3750 -0.000121 0.0002 1.3752 13. B(H 13,C 12) 1.0882 0.000003 -0.0000 1.0882 14. B(C 14,C 12) 1.3994 0.000215 -0.0002 1.3992 15. B(H 15,C 14) 1.0832 -0.000006 0.0000 1.0832 16. B(C 16,C 14) 1.3983 -0.000149 0.0001 1.3984 17. B(H 17,C 16) 1.0882 0.000026 -0.0000 1.0882 18. B(C 18,C 16) 1.3759 0.000083 -0.0001 1.3758 19. B(C 18,C 9) 1.4458 -0.000138 0.0001 1.4459 20. B(H 19,C 18) 1.0844 -0.000012 -0.0000 1.0844 21. A(C 5,C 0,C 9) 121.25 -0.000037 -0.04 121.21 22. A(C 1,C 0,C 9) 121.77 -0.000167 -0.00 121.77 23. A(C 1,C 0,C 5) 116.20 0.000201 0.07 116.28 24. A(H 3,C 1,H 4) 105.42 -0.000074 -0.00 105.41 25. A(H 2,C 1,H 3) 105.46 -0.000085 0.02 105.49 26. A(H 2,C 1,H 4) 106.84 0.000046 0.11 106.95 27. A(C 0,C 1,H 4) 110.82 -0.000018 -0.05 110.77 28. A(C 0,C 1,H 3) 114.42 0.000019 -0.06 114.36 29. A(C 0,C 1,H 2) 113.26 0.000101 -0.00 113.26 30. A(H 7,C 5,H 8) 105.41 -0.000022 -0.01 105.40 31. A(H 6,C 5,H 8) 106.46 -0.000021 0.00 106.46 32. A(C 0,C 5,H 8) 113.28 0.000138 -0.03 113.25 33. A(H 6,C 5,H 7) 105.79 0.000104 0.02 105.82 34. A(C 0,C 5,H 7) 114.36 -0.000113 0.03 114.39 35. A(C 0,C 5,H 6) 110.91 -0.000079 -0.02 110.90 36. A(C 10,C 9,C 18) 113.00 0.000073 0.03 113.04 37. A(C 0,C 9,C 18) 123.30 -0.000087 -0.00 123.29 38. A(C 0,C 9,C 10) 123.70 0.000013 -0.03 123.67 39. A(H 11,C 10,C 12) 118.21 0.000117 -0.01 118.20 40. A(C 9,C 10,C 12) 122.80 -0.000029 -0.02 122.78 41. A(C 9,C 10,H 11) 118.99 -0.000088 0.03 119.02 42. A(H 13,C 12,C 14) 119.28 -0.000004 0.01 119.29 43. A(C 10,C 12,C 14) 122.27 0.000021 -0.01 122.25 44. A(C 10,C 12,H 13) 118.45 -0.000017 0.01 118.45 45. A(H 15,C 14,C 16) 121.79 0.000097 -0.03 121.76 46. A(C 12,C 14,C 16) 116.66 -0.000076 0.03 116.69 47. A(C 12,C 14,H 15) 121.51 -0.000020 -0.00 121.51 48. A(H 17,C 16,C 18) 118.26 -0.000115 0.03 118.29 49. A(C 14,C 16,C 18) 122.30 0.000062 -0.01 122.30 50. A(C 14,C 16,H 17) 119.43 0.000054 -0.02 119.41 51. A(C 9,C 18,C 16) 122.74 -0.000050 -0.02 122.72 52. A(C 16,C 18,H 19) 118.15 0.000019 0.03 118.18 53. A(C 9,C 18,H 19) 119.10 0.000031 -0.01 119.09 54. D(H 4,C 1,C 0,C 9) 157.55 -0.000041 0.39 157.94 55. D(H 4,C 1,C 0,C 5) -32.40 -0.000057 0.55 -31.84 56. D(H 2,C 1,C 0,C 9) 37.49 -0.000157 0.29 37.78 57. D(H 2,C 1,C 0,C 5) -152.45 -0.000174 0.45 -152.00 58. D(H 3,C 1,C 0,C 5) 86.62 -0.000154 0.47 87.09 59. D(H 3,C 1,C 0,C 9) -83.44 -0.000138 0.31 -83.13 60. D(H 6,C 5,C 0,C 1) 29.25 -0.000017 -0.46 28.79 61. D(H 8,C 5,C 0,C 1) 148.90 -0.000007 -0.49 148.41 62. D(H 8,C 5,C 0,C 9) -40.99 -0.000037 -0.34 -41.32 63. D(H 7,C 5,C 0,C 1) -90.28 -0.000016 -0.50 -90.78 64. D(H 7,C 5,C 0,C 9) 79.83 -0.000046 -0.35 79.49 65. D(H 6,C 5,C 0,C 9) -160.64 -0.000048 -0.30 -160.94 66. D(C 18,C 9,C 0,C 1) 173.90 0.000001 0.11 174.01 67. D(C 10,C 9,C 0,C 5) -174.90 0.000001 -0.05 -174.95 68. D(C 10,C 9,C 0,C 1) -5.34 0.000006 0.12 -5.22 69. D(C 18,C 9,C 0,C 5) 4.34 -0.000004 -0.06 4.28 70. D(C 12,C 10,C 9,C 18) 5.06 -0.000001 -0.04 5.02 71. D(C 12,C 10,C 9,C 0) -175.63 -0.000006 -0.06 -175.68 72. D(H 11,C 10,C 9,C 18) -175.71 0.000004 -0.04 -175.74 73. D(H 11,C 10,C 9,C 0) 3.61 -0.000001 -0.05 3.55 74. D(C 14,C 12,C 10,H 11) 178.80 0.000001 0.01 178.81 75. D(C 14,C 12,C 10,C 9) -1.96 0.000004 0.02 -1.95 76. D(H 13,C 12,C 10,H 11) -0.36 0.000001 -0.00 -0.37 77. D(H 13,C 12,C 10,C 9) 178.87 0.000003 0.01 178.88 78. D(C 16,C 14,C 12,H 13) 177.51 0.000003 0.02 177.54 79. D(C 16,C 14,C 12,C 10) -1.65 0.000003 0.01 -1.63 80. D(H 15,C 14,C 12,H 13) -0.11 -0.000004 0.00 -0.11 81. D(H 15,C 14,C 12,C 10) -179.27 -0.000004 -0.01 -179.28 82. D(C 18,C 16,C 14,C 12) 1.72 -0.000006 -0.01 1.71 83. D(H 17,C 16,C 14,H 15) 0.21 0.000004 -0.01 0.20 84. D(H 17,C 16,C 14,C 12) -177.41 -0.000000 -0.03 -177.44 85. D(C 18,C 16,C 14,H 15) 179.34 -0.000001 0.02 179.35 86. D(H 19,C 18,C 16,H 17) 0.57 -0.000006 0.01 0.59 87. D(C 9,C 18,C 16,H 17) -179.05 -0.000002 -0.00 -179.05 88. D(C 9,C 18,C 16,C 14) 1.81 0.000002 -0.02 1.78 89. D(H 19,C 18,C 9,C 10) 175.39 0.000002 0.03 175.42 90. D(H 19,C 18,C 9,C 0) -3.92 0.000006 0.05 -3.88 91. D(H 19,C 18,C 16,C 14) -178.56 -0.000001 -0.01 -178.57 92. D(C 16,C 18,C 9,C 10) -4.99 -0.000002 0.05 -4.94 93. D(C 16,C 18,C 9,C 0) 175.70 0.000003 0.06 175.76 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 27 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.217285 0.664124 -0.804207 C 1.095431 1.069278 -0.219046 H 1.028502 1.356941 0.835485 H 1.577865 1.925242 -0.728853 H 1.818742 0.247978 -0.280926 C -0.164716 -0.310325 -1.933390 H 0.716375 -0.956419 -1.851317 H -0.105457 0.154876 -2.936533 H -1.035367 -0.975590 -1.971916 C -1.395096 1.306745 -0.465902 C -1.484728 2.335266 0.545828 H -0.578084 2.670870 1.036288 C -2.678163 2.901304 0.928512 H -2.666060 3.657528 1.710875 C -3.895639 2.549490 0.335421 H -4.827357 3.011471 0.638404 C -3.841855 1.611258 -0.700103 H -4.757191 1.336961 -1.220688 C -2.662852 1.027414 -1.102607 H -2.694735 0.325528 -1.928544 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.410609 1.255013 -1.519730 1 C 6.0000 0 12.011 2.070065 2.020643 -0.413937 2 H 1.0000 0 1.008 1.943586 2.564246 1.578838 3 H 1.0000 0 1.008 2.981732 3.638181 -1.377333 4 H 1.0000 0 1.008 3.436924 0.468611 -0.530874 5 C 6.0000 0 12.011 -0.311269 -0.586429 -3.653577 6 H 1.0000 0 1.008 1.353752 -1.807370 -3.498482 7 H 1.0000 0 1.008 -0.199285 0.292673 -5.549243 8 H 1.0000 0 1.008 -1.956559 -1.843598 -3.726381 9 C 6.0000 0 12.011 -2.636350 2.469390 -0.880428 10 C 6.0000 0 12.011 -2.805729 4.413013 1.031465 11 H 1.0000 0 1.008 -1.092420 5.047213 1.958300 12 C 6.0000 0 12.011 -5.060994 5.482670 1.754633 13 H 1.0000 0 1.008 -5.038123 6.911726 3.233085 14 C 6.0000 0 12.011 -7.361691 4.817838 0.633853 15 H 1.0000 0 1.008 -9.122383 5.690855 1.206408 16 C 6.0000 0 12.011 -7.260053 3.044836 -1.323003 17 H 1.0000 0 1.008 -8.989789 2.526490 -2.306766 18 C 6.0000 0 12.011 -5.032061 1.941530 -2.083624 19 H 1.0000 0 1.008 -5.092311 0.615158 -3.644420 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493247074142 0.00000000 0.00000000 H 2 1 0 1.095109297816 113.25937648 0.00000000 H 2 1 3 1.106941725782 114.35968907 239.09346353 H 2 1 3 1.096148364419 110.77350505 120.15907791 C 1 2 3 1.492437053027 116.27503679 207.99356960 H 6 1 2 1.095671046334 110.89562507 28.78626698 H 6 1 2 1.107348196534 114.39305531 269.21825247 H 6 1 2 1.096400353055 113.25299728 148.40528391 C 1 2 3 1.383708743721 121.76747476 37.78044110 C 10 1 2 1.445506202673 123.66602899 354.78606544 H 11 10 1 1.084058946215 119.01760854 3.55440932 C 11 10 1 1.375184555907 122.78272740 184.31656260 H 13 11 10 1.088169586916 118.45507599 178.87768669 C 13 11 10 1.399206560799 122.25382992 358.05368791 H 15 13 11 1.083200521061 121.50918073 180.71987505 C 15 13 11 1.398385359285 116.68724404 358.36556933 H 17 15 13 1.088158340871 119.40909725 182.56145102 C 17 15 13 1.375838225616 122.29743424 1.71270577 H 19 17 15 1.084358259681 118.18453875 181.42795461 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.821828020408 0.00000000 0.00000000 H 2 1 0 2.069456659584 113.25937648 0.00000000 H 2 1 3 2.091816707939 114.35968907 239.09346353 H 2 1 3 2.071420210897 110.77350505 120.15907791 C 1 2 3 2.820297302338 116.27503679 207.99356960 H 6 1 2 2.070518210438 110.89562507 28.78626698 H 6 1 2 2.092584826341 114.39305531 269.21825247 H 6 1 2 2.071896400408 113.25299728 148.40528391 C 1 2 3 2.614830574744 121.76747476 37.78044110 C 10 1 2 2.731610847936 123.66602899 354.78606544 H 11 10 1 2.048574521374 119.01760854 3.55440932 C 11 10 1 2.598722194263 122.78272740 184.31656260 H 13 11 10 2.056342506534 118.45507599 178.87768669 C 13 11 10 2.644117204696 122.25382992 358.05368791 H 15 13 11 2.046952332927 121.50918073 180.71987505 C 15 13 11 2.642565358734 116.68724404 358.36556933 H 17 15 13 2.056321254589 119.40909725 182.56145102 C 17 15 13 2.599957450995 122.29743424 1.71270577 H 19 17 15 2.049140141852 118.18453875 181.42795461 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.611e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21655 ( 0.0 sec) 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 ... 21655 Total number of batches ... 350 Average number of points per batch ... 61 Average number of grid points per atom ... 1083 Average number of shells per batch ... 100.76 (70.46%) Average number of basis functions per batch ... 249.02 (72.18%) Average number of large shells per batch ... 79.91 (79.31%) Average number of large basis fcns per batch ... 194.53 (78.12%) Maximum spatial batch extension ... 16.36, 18.07, 14.28 au Average spatial batch extension ... 0.30, 0.33, 0.29 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8011 ( 0.0 sec) 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 ... 8011 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.89 (71.25%) Average number of basis functions per batch ... 252.78 (73.27%) Average number of large shells per batch ... 81.50 (79.99%) Average number of large basis fcns per batch ... 199.50 (78.92%) Maximum spatial batch extension ... 8.81, 11.02, 13.99 au Average spatial batch extension ... 0.36, 0.38, 0.36 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10211 ( 0.0 sec) 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 ... 10211 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.55 (71.71%) Average number of basis functions per batch ... 253.64 (73.52%) Average number of large shells per batch ... 82.14 (80.10%) Average number of large basis fcns per batch ... 201.23 (79.34%) Maximum spatial batch extension ... 7.42, 8.57, 9.98 au Average spatial batch extension ... 0.31, 0.33, 0.31 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18885 ( 0.0 sec) 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 ... 18885 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 101.36 (70.88%) Average number of basis functions per batch ... 251.05 (72.77%) Average number of large shells per batch ... 80.95 (79.86%) Average number of large basis fcns per batch ... 197.87 (78.82%) Maximum spatial batch extension ... 14.84, 18.30, 14.01 au Average spatial batch extension ... 0.31, 0.34, 0.30 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 = 0.322 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 614 GEPOL Volume ... 1135.8203 GEPOL Surface-area ... 623.8248 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 -348.9618708158 0.000000000000 0.00016786 0.00000282 0.0004394 0.000631351 1 -348.9618744403 -0.000003624496 0.00030156 0.00000515 0.0003978 0.000570653 *** 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 2 -348.96188037 -0.0000059283 0.000318 0.000318 0.000475 0.000008 *** Restarting incremental Fock matrix formation *** 3 -348.96188715 -0.0000067774 0.000192 0.000449 0.000712 0.000012 4 -348.96189093 -0.0000037823 0.000024 0.000181 0.000046 0.000001 5 -348.96189086 0.0000000646 0.000060 0.000146 0.000031 0.000001 6 -348.96189097 -0.0000001021 0.000004 0.000015 0.000016 0.000000 7 -348.96189096 0.0000000044 0.000005 0.000008 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84245 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84245 Total number of batches ... 1327 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.71 (66.23%) Average number of basis functions per batch ... 232.22 (67.31%) Average number of large shells per batch ... 73.77 (77.88%) Average number of large basis fcns per batch ... 178.20 (76.74%) Maximum spatial batch extension ... 18.83, 19.85, 13.60 au Average spatial batch extension ... 0.24, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000238063 Integrated number of electrons ... 65.999994705 Previous integrated no of electrons ... 65.999482216 Old exchange energy = -5.896613349 Eh New exchange energy = -5.896631059 Eh Exchange energy change after final integration = -0.000017709 Eh Total energy after final integration = -348.962146744 Eh Final COS-X integration done in = 4.215 sec Total Energy : -348.96214674 Eh -9495.74277 eV Last Energy change ... -9.9640e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 -348.962146744083 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000041690 -0.000143776 -0.000312231 2 C : -0.000047159 -0.000159077 0.000680372 3 H : -0.000128603 0.000153620 -0.000083176 4 H : 0.000013033 -0.000181375 -0.000118154 5 H : -0.000125228 -0.000099150 -0.000139966 6 C : -0.000179050 0.000071208 -0.000171881 7 H : -0.000101135 0.000003812 0.000056190 8 H : -0.000151497 0.000059665 -0.000010355 9 H : -0.000067094 -0.000046099 -0.000063553 10 C : -0.000259393 -0.000039819 0.000113513 11 C : 0.000017176 -0.000001834 0.000065382 12 H : -0.000044021 -0.000099046 0.000006046 13 C : -0.000017605 -0.000006660 0.000018743 14 H : -0.000044707 -0.000042190 0.000024611 15 C : -0.000141620 -0.000128454 -0.000193760 16 H : -0.000028613 0.000042214 0.000024404 17 C : -0.000012155 0.000220090 0.000187017 18 H : -0.000051929 0.000021118 -0.000085453 19 C : 0.000021913 -0.000122770 -0.000147288 20 H : -0.000056879 0.000038924 -0.000023838 Difference to translation invariance: : -0.0013628751 -0.0004595990 -0.0001733769 Norm of the cartesian gradient ... 0.0010880936 RMS gradient ... 0.0001404723 MAX gradient ... 0.0006803716 ------- TIMINGS ------- Total SCF gradient time ... 8.455 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.7%) RI-J Coulomb gradient .... 0.793 sec ( 9.4%) COSX gradient .... 4.253 sec ( 50.3%) XC gradient .... 2.352 sec ( 27.8%) CPCM gradient .... 0.453 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.440 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962146744 Eh Current gradient norm .... 0.001088094 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 .... 0.999761750 Lowest eigenvalues of augmented Hessian: -0.000004240 0.001010552 0.006175823 0.011133639 0.017113283 Length of the computed step .... 0.021832784 The final length of the internal step .... 0.021832784 Converting the step to cartesian space: Initial RMS(Int)= 0.0022639542 Transforming coordinates: Iter 0: RMS(Cart)= 0.0035942503 RMS(Int)= 0.0022638430 Iter 1: RMS(Cart)= 0.0000131650 RMS(Int)= 0.0000098143 Iter 2: RMS(Cart)= 0.0000000981 RMS(Int)= 0.0000000604 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000091464 0.0000050000 NO RMS gradient 0.0000662317 0.0001000000 YES MAX gradient 0.0001922378 0.0003000000 YES RMS step 0.0022639542 0.0020000000 NO MAX step 0.0102663659 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.08 Max(Dihed) 0.59 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4932 0.000131 0.0002 1.4934 2. B(H 2,C 1) 1.0951 -0.000029 0.0001 1.0952 3. B(H 3,C 1) 1.1069 0.000018 -0.0001 1.1069 4. B(H 4,C 1) 1.0961 -0.000007 -0.0001 1.0960 5. B(C 5,C 0) 1.4924 -0.000051 0.0003 1.4927 6. B(H 6,C 5) 1.0957 -0.000020 -0.0000 1.0956 7. B(H 7,C 5) 1.1073 0.000012 -0.0001 1.1072 8. B(H 8,C 5) 1.0964 0.000005 0.0001 1.0965 9. B(C 9,C 0) 1.3837 -0.000037 -0.0000 1.3837 10. B(C 10,C 9) 1.4455 -0.000016 -0.0000 1.4455 11. B(H 11,C 10) 1.0841 -0.000007 0.0000 1.0841 12. B(C 12,C 10) 1.3752 -0.000006 0.0002 1.3754 13. B(H 13,C 12) 1.0882 -0.000000 -0.0000 1.0882 14. B(C 14,C 12) 1.3992 0.000074 -0.0003 1.3989 15. B(H 15,C 14) 1.0832 0.000003 0.0000 1.0832 16. B(C 16,C 14) 1.3984 -0.000126 0.0002 1.3986 17. B(H 17,C 16) 1.0882 0.000023 -0.0000 1.0881 18. B(C 18,C 16) 1.3758 0.000023 -0.0001 1.3757 19. B(C 18,C 9) 1.4459 -0.000100 0.0002 1.4460 20. B(H 19,C 18) 1.0844 -0.000019 0.0000 1.0844 21. A(C 5,C 0,C 9) 121.21 -0.000111 -0.02 121.19 22. A(C 1,C 0,C 9) 121.77 -0.000072 0.00 121.77 23. A(C 1,C 0,C 5) 116.28 0.000183 0.05 116.32 24. A(H 3,C 1,H 4) 105.41 -0.000035 0.01 105.43 25. A(H 2,C 1,H 3) 105.49 -0.000003 0.03 105.51 26. A(H 2,C 1,H 4) 106.95 0.000181 0.08 107.02 27. A(C 0,C 1,H 4) 110.77 -0.000111 -0.04 110.74 28. A(C 0,C 1,H 3) 114.36 -0.000107 -0.05 114.31 29. A(C 0,C 1,H 2) 113.26 0.000090 -0.02 113.24 30. A(H 7,C 5,H 8) 105.40 -0.000009 -0.00 105.40 31. A(H 6,C 5,H 8) 106.46 0.000005 0.01 106.47 32. A(C 0,C 5,H 8) 113.25 0.000086 -0.05 113.20 33. A(H 6,C 5,H 7) 105.82 0.000115 -0.00 105.81 34. A(C 0,C 5,H 7) 114.39 -0.000064 0.04 114.44 35. A(C 0,C 5,H 6) 110.90 -0.000122 0.00 110.90 36. A(C 10,C 9,C 18) 113.04 0.000112 0.02 113.05 37. A(C 0,C 9,C 18) 123.29 -0.000088 0.02 123.31 38. A(C 0,C 9,C 10) 123.67 -0.000024 -0.04 123.63 39. A(H 11,C 10,C 12) 118.20 0.000073 -0.03 118.17 40. A(C 9,C 10,C 12) 122.78 -0.000068 -0.01 122.78 41. A(C 9,C 10,H 11) 119.02 -0.000005 0.03 119.05 42. A(H 13,C 12,C 14) 119.29 0.000010 0.01 119.29 43. A(C 10,C 12,C 14) 122.25 -0.000017 -0.01 122.24 44. A(C 10,C 12,H 13) 118.46 0.000008 0.01 118.46 45. A(H 15,C 14,C 16) 121.76 0.000043 -0.04 121.72 46. A(C 12,C 14,C 16) 116.69 0.000005 0.03 116.72 47. A(C 12,C 14,H 15) 121.51 -0.000047 0.01 121.52 48. A(H 17,C 16,C 18) 118.29 -0.000080 0.04 118.33 49. A(C 14,C 16,C 18) 122.30 0.000055 -0.01 122.28 50. A(C 14,C 16,H 17) 119.41 0.000025 -0.03 119.38 51. A(C 9,C 18,C 16) 122.72 -0.000086 -0.01 122.71 52. A(C 16,C 18,H 19) 118.18 0.000059 0.02 118.21 53. A(C 9,C 18,H 19) 119.09 0.000027 -0.02 119.08 54. D(H 4,C 1,C 0,C 9) 157.94 0.000033 0.39 158.33 55. D(H 4,C 1,C 0,C 5) -31.85 0.000023 0.59 -31.26 56. D(H 2,C 1,C 0,C 9) 37.78 -0.000182 0.33 38.11 57. D(H 2,C 1,C 0,C 5) -152.01 -0.000192 0.53 -151.48 58. D(H 3,C 1,C 0,C 5) 87.09 -0.000176 0.54 87.63 59. D(H 3,C 1,C 0,C 9) -83.13 -0.000166 0.34 -82.78 60. D(H 6,C 5,C 0,C 1) 28.79 -0.000017 -0.22 28.56 61. D(H 8,C 5,C 0,C 1) 148.41 -0.000038 -0.25 148.16 62. D(H 8,C 5,C 0,C 9) -41.32 -0.000044 -0.05 -41.38 63. D(H 7,C 5,C 0,C 1) -90.78 -0.000032 -0.25 -91.04 64. D(H 7,C 5,C 0,C 9) 79.49 -0.000038 -0.06 79.43 65. D(H 6,C 5,C 0,C 9) -160.94 -0.000023 -0.03 -160.97 66. D(C 18,C 9,C 0,C 1) 174.01 0.000010 0.14 174.15 67. D(C 10,C 9,C 0,C 5) -174.95 0.000002 -0.09 -175.04 68. D(C 10,C 9,C 0,C 1) -5.21 0.000020 0.12 -5.10 69. D(C 18,C 9,C 0,C 5) 4.28 -0.000008 -0.07 4.21 70. D(C 12,C 10,C 9,C 18) 5.02 -0.000003 -0.04 4.98 71. D(C 12,C 10,C 9,C 0) -175.68 -0.000013 -0.02 -175.70 72. D(H 11,C 10,C 9,C 18) -175.74 0.000001 -0.04 -175.78 73. D(H 11,C 10,C 9,C 0) 3.55 -0.000009 -0.01 3.54 74. D(C 14,C 12,C 10,H 11) 178.81 0.000002 0.01 178.82 75. D(C 14,C 12,C 10,C 9) -1.95 0.000005 0.02 -1.93 76. D(H 13,C 12,C 10,H 11) -0.37 -0.000001 0.00 -0.36 77. D(H 13,C 12,C 10,C 9) 178.88 0.000002 0.01 178.89 78. D(C 16,C 14,C 12,H 13) 177.53 0.000005 0.02 177.56 79. D(C 16,C 14,C 12,C 10) -1.63 0.000002 0.01 -1.62 80. D(H 15,C 14,C 12,H 13) -0.11 -0.000002 0.01 -0.10 81. D(H 15,C 14,C 12,C 10) -179.28 -0.000005 0.00 -179.28 82. D(C 18,C 16,C 14,C 12) 1.71 -0.000002 -0.02 1.70 83. D(H 17,C 16,C 14,H 15) 0.20 0.000002 -0.01 0.19 84. D(H 17,C 16,C 14,C 12) -177.44 -0.000003 -0.03 -177.47 85. D(C 18,C 16,C 14,H 15) 179.35 0.000003 0.00 179.35 86. D(H 19,C 18,C 16,H 17) 0.59 0.000001 0.01 0.60 87. D(C 9,C 18,C 16,H 17) -179.05 -0.000002 -0.00 -179.06 88. D(C 9,C 18,C 16,C 14) 1.78 -0.000004 -0.02 1.77 89. D(H 19,C 18,C 9,C 10) 175.42 -0.000001 0.03 175.45 90. D(H 19,C 18,C 9,C 0) -3.88 0.000009 0.00 -3.88 91. D(H 19,C 18,C 16,C 14) -178.57 -0.000001 0.00 -178.57 92. D(C 16,C 18,C 9,C 10) -4.94 0.000003 0.04 -4.90 93. D(C 16,C 18,C 9,C 0) 175.76 0.000012 0.02 175.78 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 28 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.216869 0.665290 -0.805210 C 1.095484 1.069381 -0.217989 H 1.028217 1.349623 0.838605 H 1.574809 1.930054 -0.722622 H 1.820339 0.250195 -0.287178 C -0.164723 -0.310752 -1.933418 H 0.717122 -0.955818 -1.851729 H -0.107790 0.152385 -2.937530 H -1.034951 -0.976906 -1.968964 C -1.394953 1.307320 -0.466917 C -1.484216 2.335675 0.544994 H -0.577746 2.671485 1.035650 C -2.677748 2.901831 0.927939 H -2.665629 3.658036 1.710302 C -3.894935 2.549831 0.335048 H -4.826812 3.011627 0.637918 C -3.841807 1.611187 -0.700367 H -4.757720 1.337038 -1.219934 C -2.663015 1.027333 -1.103066 H -2.694726 0.325123 -1.928753 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.409822 1.257216 -1.521627 1 C 6.0000 0 12.011 2.070165 2.020837 -0.411940 2 H 1.0000 0 1.008 1.943048 2.550418 1.584735 3 H 1.0000 0 1.008 2.975957 3.647274 -1.365558 4 H 1.0000 0 1.008 3.439943 0.472801 -0.542687 5 C 6.0000 0 12.011 -0.311281 -0.587236 -3.653631 6 H 1.0000 0 1.008 1.355164 -1.806235 -3.499260 7 H 1.0000 0 1.008 -0.203693 0.287966 -5.551127 8 H 1.0000 0 1.008 -1.955774 -1.846084 -3.720802 9 C 6.0000 0 12.011 -2.636079 2.470478 -0.882345 10 C 6.0000 0 12.011 -2.804761 4.413786 1.029890 11 H 1.0000 0 1.008 -1.091782 5.048376 1.957094 12 C 6.0000 0 12.011 -5.060210 5.483666 1.753551 13 H 1.0000 0 1.008 -5.037309 6.912685 3.232002 14 C 6.0000 0 12.011 -7.360361 4.818483 0.633149 15 H 1.0000 0 1.008 -9.121353 5.691150 1.205490 16 C 6.0000 0 12.011 -7.259963 3.044702 -1.323501 17 H 1.0000 0 1.008 -8.990788 2.526636 -2.305341 18 C 6.0000 0 12.011 -5.032369 1.941378 -2.084492 19 H 1.0000 0 1.008 -5.092295 0.614393 -3.644815 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493448149669 0.00000000 0.00000000 H 2 1 0 1.095195330604 113.24121278 0.00000000 H 2 1 3 1.106871744494 114.30935509 239.10930429 H 2 1 3 1.096023528976 110.73834055 120.21922738 C 1 2 3 1.492725823350 116.32125631 208.51845682 H 6 1 2 1.095643528180 110.89961601 28.56034243 H 6 1 2 1.107238519403 114.43785060 268.96244200 H 6 1 2 1.096504208246 113.20464696 148.15638682 C 1 2 3 1.383664715271 121.76908120 38.11017363 C 10 1 2 1.445491107275 123.63070132 354.90383779 H 11 10 1 1.084065853307 119.05089834 3.54000995 C 11 10 1 1.375390462968 122.77516760 184.29888743 H 13 11 10 1.088155679150 118.46224259 178.88607158 C 13 11 10 1.398917010429 122.23999329 358.06896018 H 15 13 11 1.083226650784 121.51697959 180.72017007 C 15 13 11 1.398555976095 116.71795804 358.38035548 H 17 15 13 1.088119774056 119.38182822 182.53483947 C 17 15 13 1.375719320524 122.28287317 1.69770576 H 19 17 15 1.084372930698 118.20708968 181.42845958 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.822207998087 0.00000000 0.00000000 H 2 1 0 2.069619237992 113.24121278 0.00000000 H 2 1 3 2.091684462470 114.30935509 239.10930429 H 2 1 3 2.071184306099 110.73834055 120.21922738 C 1 2 3 2.820842999163 116.32125631 208.51845682 H 6 1 2 2.070466208663 110.89961601 28.56034243 H 6 1 2 2.092377566600 114.43785060 268.96244200 H 6 1 2 2.072092658277 113.20464696 148.15638682 C 1 2 3 2.614747373033 121.76908120 38.11017363 C 10 1 2 2.731582321769 123.63070132 354.90383779 H 11 10 1 2.048587573886 119.05089834 3.54000995 C 11 10 1 2.599111302218 122.77516760 184.29888743 H 13 11 10 2.056316224664 118.46224259 178.88607158 C 13 11 10 2.643570033794 122.23999329 358.06896018 H 15 13 11 2.047001710947 121.51697959 180.72017007 C 15 13 11 2.642887777779 116.71795804 358.38035548 H 17 15 13 2.056248373870 119.38182822 182.53483947 C 17 15 13 2.599732752935 122.28287317 1.69770576 H 19 17 15 2.049167866057 118.20708968 181.42845958 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.601e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21655 ( 0.0 sec) 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 ... 21655 Total number of batches ... 350 Average number of points per batch ... 61 Average number of grid points per atom ... 1083 Average number of shells per batch ... 100.33 (70.16%) Average number of basis functions per batch ... 247.58 (71.76%) Average number of large shells per batch ... 79.58 (79.31%) Average number of large basis fcns per batch ... 193.44 (78.13%) Maximum spatial batch extension ... 18.42, 16.32, 18.08 au Average spatial batch extension ... 0.35, 0.34, 0.36 au Time for grid setup = 0.094 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8011 ( 0.0 sec) 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 ... 8011 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.61 (71.06%) Average number of basis functions per batch ... 251.83 (73.00%) Average number of large shells per batch ... 81.61 (80.32%) Average number of large basis fcns per batch ... 199.17 (79.09%) Maximum spatial batch extension ... 12.59, 13.42, 11.80 au Average spatial batch extension ... 0.45, 0.45, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10213 ( 0.0 sec) 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 ... 10213 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.32 (71.55%) Average number of basis functions per batch ... 252.95 (73.32%) Average number of large shells per batch ... 81.91 (80.05%) Average number of large basis fcns per batch ... 200.55 (79.28%) Maximum spatial batch extension ... 11.49, 14.62, 12.69 au Average spatial batch extension ... 0.35, 0.38, 0.36 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18883 ( 0.0 sec) 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 ... 18883 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 101.33 (70.86%) Average number of basis functions per batch ... 251.13 (72.79%) Average number of large shells per batch ... 80.97 (79.91%) Average number of large basis fcns per batch ... 197.54 (78.66%) Maximum spatial batch extension ... 12.20, 13.32, 15.55 au Average spatial batch extension ... 0.31, 0.32, 0.32 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 = 0.325 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 598 GEPOL Volume ... 1134.9090 GEPOL Surface-area ... 624.0569 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 -348.9618707071 0.000000000000 0.00016012 0.00000242 0.0003524 0.000533137 *** 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 1 -348.96187326 -0.0000025481 0.000318 0.000318 0.000288 0.000004 *** Restarting incremental Fock matrix formation *** 2 -348.96187740 -0.0000041481 0.000255 0.000574 0.001132 0.000017 3 -348.96188474 -0.0000073351 0.000051 0.000377 0.000091 0.000002 4 -348.96188447 0.0000002692 0.000125 0.000288 0.000062 0.000002 5 -348.96188484 -0.0000003726 0.000004 0.000016 0.000020 0.000000 6 -348.96188483 0.0000000097 0.000006 0.000010 0.000005 0.000000 **** Energy 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84239 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84239 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.53 (66.10%) Average number of basis functions per batch ... 231.56 (67.12%) Average number of large shells per batch ... 73.66 (77.92%) Average number of large basis fcns per batch ... 177.85 (76.81%) Maximum spatial batch extension ... 18.83, 19.85, 13.60 au Average spatial batch extension ... 0.24, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000249824 Integrated number of electrons ... 65.999992382 Previous integrated no of electrons ... 65.999436630 Old exchange energy = -5.896592537 Eh New exchange energy = -5.896610049 Eh Exchange energy change after final integration = -0.000017512 Eh Total energy after final integration = -348.962152176 Eh Final COS-X integration done in = 4.196 sec Total Energy : -348.96215218 Eh -9495.74291 eV Last Energy change ... -7.9864e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 -348.962152176003 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000055724 0.000033562 -0.000193283 2 C : 0.000158995 -0.000199171 0.000851067 3 H : -0.000196040 0.000141133 -0.000084344 4 H : -0.000046241 -0.000218312 -0.000193446 5 H : -0.000130699 -0.000093166 -0.000226376 6 C : -0.000140738 0.000069357 -0.000334177 7 H : -0.000102609 -0.000011652 0.000029849 8 H : -0.000137715 -0.000000517 0.000003655 9 H : -0.000102775 -0.000039697 -0.000020220 10 C : -0.000325902 -0.000039630 0.000054684 11 C : 0.000184667 -0.000120614 -0.000018285 12 H : -0.000087918 -0.000053924 0.000047740 13 C : -0.000262749 0.000058711 0.000045675 14 H : -0.000050770 -0.000045349 0.000020671 15 C : 0.000115352 -0.000062723 -0.000077979 16 H : -0.000046479 0.000031527 0.000004077 17 C : -0.000030733 0.000099621 0.000045036 18 H : -0.000068500 0.000056683 -0.000042213 19 C : -0.000111522 -0.000107949 -0.000115533 20 H : -0.000036908 0.000034458 -0.000028987 Difference to translation invariance: : -0.0013635580 -0.0004676525 -0.0002323893 Norm of the cartesian gradient ... 0.0012578265 RMS gradient ... 0.0001623847 MAX gradient ... 0.0008510666 ------- TIMINGS ------- Total SCF gradient time ... 8.482 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.7%) RI-J Coulomb gradient .... 0.786 sec ( 9.3%) COSX gradient .... 4.307 sec ( 50.8%) XC gradient .... 2.347 sec ( 27.7%) CPCM gradient .... 0.445 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.433 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962152176 Eh Current gradient norm .... 0.001257827 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 .... 0.999230350 Lowest eigenvalues of augmented Hessian: -0.000006679 0.000944423 0.004648710 0.007976610 0.017036571 Length of the computed step .... 0.039256589 The final length of the internal step .... 0.039256589 Converting the step to cartesian space: Initial RMS(Int)= 0.0040707186 Transforming coordinates: Iter 0: RMS(Cart)= 0.0067015311 RMS(Int)= 0.0040706003 Iter 1: RMS(Cart)= 0.0000453351 RMS(Int)= 0.0000346721 Iter 2: RMS(Cart)= 0.0000006348 RMS(Int)= 0.0000003842 Iter 3: RMS(Cart)= 0.0000000090 RMS(Int)= 0.0000000069 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000054319 0.0000050000 NO RMS gradient 0.0000754068 0.0001000000 YES MAX gradient 0.0002576907 0.0003000000 YES RMS step 0.0040707186 0.0020000000 NO MAX step 0.0174664323 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.07 Max(Dihed) 1.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4934 0.000186 0.0002 1.4936 2. B(H 2,C 1) 1.0952 -0.000025 0.0002 1.0954 3. B(H 3,C 1) 1.1069 -0.000006 -0.0001 1.1068 4. B(H 4,C 1) 1.0960 -0.000010 -0.0002 1.0958 5. B(C 5,C 0) 1.4927 0.000080 0.0003 1.4930 6. B(H 6,C 5) 1.0956 -0.000012 -0.0001 1.0956 7. B(H 7,C 5) 1.1072 -0.000029 -0.0001 1.1071 8. B(H 8,C 5) 1.0965 0.000026 0.0002 1.0967 9. B(C 9,C 0) 1.3837 0.000034 -0.0001 1.3836 10. B(C 10,C 9) 1.4455 0.000001 -0.0000 1.4455 11. B(H 11,C 10) 1.0841 -0.000011 0.0000 1.0841 12. B(C 12,C 10) 1.3754 0.000113 0.0002 1.3756 13. B(H 13,C 12) 1.0882 -0.000004 -0.0000 1.0881 14. B(C 14,C 12) 1.3989 -0.000095 -0.0003 1.3986 15. B(H 15,C 14) 1.0832 0.000009 0.0000 1.0833 16. B(C 16,C 14) 1.3986 -0.000056 0.0003 1.3989 17. B(H 17,C 16) 1.0881 0.000007 -0.0001 1.0881 18. B(C 18,C 16) 1.3757 -0.000031 -0.0001 1.3756 19. B(C 18,C 9) 1.4460 -0.000016 0.0002 1.4463 20. B(H 19,C 18) 1.0844 -0.000014 0.0000 1.0844 21. A(C 5,C 0,C 9) 121.19 -0.000212 -0.01 121.18 22. A(C 1,C 0,C 9) 121.77 0.000069 -0.03 121.74 23. A(C 1,C 0,C 5) 116.32 0.000145 0.07 116.39 24. A(H 3,C 1,H 4) 105.43 -0.000011 0.04 105.47 25. A(H 2,C 1,H 3) 105.51 0.000093 0.02 105.53 26. A(H 2,C 1,H 4) 107.02 0.000258 0.06 107.08 27. A(C 0,C 1,H 4) 110.74 -0.000129 -0.03 110.71 28. A(C 0,C 1,H 3) 114.31 -0.000221 -0.04 114.27 29. A(C 0,C 1,H 2) 113.24 0.000044 -0.03 113.21 30. A(H 7,C 5,H 8) 105.40 0.000003 -0.02 105.38 31. A(H 6,C 5,H 8) 106.47 0.000018 0.02 106.49 32. A(C 0,C 5,H 8) 113.20 -0.000012 -0.07 113.14 33. A(H 6,C 5,H 7) 105.81 0.000071 -0.02 105.80 34. A(C 0,C 5,H 7) 114.44 0.000019 0.06 114.50 35. A(C 0,C 5,H 6) 110.90 -0.000090 0.02 110.92 36. A(C 10,C 9,C 18) 113.05 0.000114 0.01 113.06 37. A(C 0,C 9,C 18) 123.31 -0.000084 0.04 123.35 38. A(C 0,C 9,C 10) 123.63 -0.000030 -0.05 123.58 39. A(H 11,C 10,C 12) 118.17 0.000001 -0.03 118.14 40. A(C 9,C 10,C 12) 122.78 -0.000085 -0.00 122.77 41. A(C 9,C 10,H 11) 119.05 0.000084 0.03 119.09 42. A(H 13,C 12,C 14) 119.29 0.000016 0.01 119.30 43. A(C 10,C 12,C 14) 122.24 -0.000049 -0.02 122.22 44. A(C 10,C 12,H 13) 118.46 0.000033 0.01 118.47 45. A(H 15,C 14,C 16) 121.72 -0.000033 -0.05 121.67 46. A(C 12,C 14,C 16) 116.72 0.000095 0.03 116.75 47. A(C 12,C 14,H 15) 121.52 -0.000062 0.02 121.54 48. A(H 17,C 16,C 18) 118.33 -0.000003 0.06 118.39 49. A(C 14,C 16,C 18) 122.28 0.000013 -0.02 122.26 50. A(C 14,C 16,H 17) 119.38 -0.000010 -0.04 119.34 51. A(C 9,C 18,C 16) 122.71 -0.000088 -0.00 122.71 52. A(C 16,C 18,H 19) 118.21 0.000082 0.02 118.23 53. A(C 9,C 18,H 19) 119.08 0.000006 -0.02 119.06 54. D(H 4,C 1,C 0,C 9) 158.33 0.000079 0.73 159.06 55. D(H 4,C 1,C 0,C 5) -31.26 0.000074 1.00 -30.27 56. D(H 2,C 1,C 0,C 9) 38.11 -0.000190 0.70 38.81 57. D(H 2,C 1,C 0,C 5) -151.48 -0.000195 0.97 -150.51 58. D(H 3,C 1,C 0,C 5) 87.63 -0.000183 1.00 88.63 59. D(H 3,C 1,C 0,C 9) -82.78 -0.000179 0.74 -82.04 60. D(H 6,C 5,C 0,C 1) 28.56 -0.000011 -0.34 28.22 61. D(H 8,C 5,C 0,C 1) 148.16 -0.000060 -0.35 147.80 62. D(H 8,C 5,C 0,C 9) -41.38 -0.000036 -0.11 -41.49 63. D(H 7,C 5,C 0,C 1) -91.04 -0.000051 -0.38 -91.42 64. D(H 7,C 5,C 0,C 9) 79.43 -0.000027 -0.14 79.29 65. D(H 6,C 5,C 0,C 9) -160.97 0.000013 -0.10 -161.07 66. D(C 18,C 9,C 0,C 1) 174.16 0.000030 0.16 174.32 67. D(C 10,C 9,C 0,C 5) -175.04 -0.000004 -0.10 -175.14 68. D(C 10,C 9,C 0,C 1) -5.10 0.000027 0.16 -4.93 69. D(C 18,C 9,C 0,C 5) 4.21 -0.000001 -0.10 4.12 70. D(C 12,C 10,C 9,C 18) 4.98 -0.000012 -0.02 4.95 71. D(C 12,C 10,C 9,C 0) -175.70 -0.000011 -0.02 -175.73 72. D(H 11,C 10,C 9,C 18) -175.78 -0.000008 -0.03 -175.81 73. D(H 11,C 10,C 9,C 0) 3.54 -0.000006 -0.03 3.51 74. D(C 14,C 12,C 10,H 11) 178.82 0.000003 0.02 178.84 75. D(C 14,C 12,C 10,C 9) -1.93 0.000007 0.01 -1.92 76. D(H 13,C 12,C 10,H 11) -0.36 0.000000 0.01 -0.36 77. D(H 13,C 12,C 10,C 9) 178.89 0.000005 -0.00 178.88 78. D(C 16,C 14,C 12,H 13) 177.56 0.000008 0.02 177.57 79. D(C 16,C 14,C 12,C 10) -1.62 0.000006 0.01 -1.61 80. D(H 15,C 14,C 12,H 13) -0.10 -0.000001 0.01 -0.09 81. D(H 15,C 14,C 12,C 10) -179.28 -0.000003 0.00 -179.28 82. D(C 18,C 16,C 14,C 12) 1.70 -0.000005 -0.00 1.70 83. D(H 17,C 16,C 14,H 15) 0.19 0.000001 -0.02 0.17 84. D(H 17,C 16,C 14,C 12) -177.47 -0.000007 -0.02 -177.49 85. D(C 18,C 16,C 14,H 15) 179.35 0.000003 0.01 179.36 86. D(H 19,C 18,C 16,H 17) 0.60 0.000003 0.01 0.61 87. D(C 9,C 18,C 16,H 17) -179.06 -0.000004 0.00 -179.06 88. D(C 9,C 18,C 16,C 14) 1.77 -0.000006 -0.02 1.75 89. D(H 19,C 18,C 9,C 10) 175.45 0.000005 0.02 175.47 90. D(H 19,C 18,C 9,C 0) -3.88 0.000003 0.02 -3.86 91. D(H 19,C 18,C 16,C 14) -178.57 0.000001 -0.01 -178.58 92. D(C 16,C 18,C 9,C 10) -4.90 0.000012 0.03 -4.87 93. D(C 16,C 18,C 9,C 0) 175.78 0.000009 0.03 175.81 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 29 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.216405 0.666355 -0.806600 C 1.095085 1.069723 -0.216485 H 1.027655 1.335873 0.843970 H 1.568085 1.939660 -0.710895 H 1.823642 0.255274 -0.298278 C -0.164514 -0.311951 -1.933265 H 0.718860 -0.954935 -1.852617 H -0.111554 0.148200 -2.938862 H -1.033810 -0.979828 -1.964411 C -1.394806 1.307681 -0.468379 C -1.483325 2.336222 0.543348 H -0.576886 2.672239 1.033981 C -2.676745 2.902763 0.926789 H -2.664258 3.659066 1.709028 C -3.893825 2.550604 0.334546 H -4.825829 3.012283 0.637301 C -3.841829 1.611361 -0.700788 H -4.758640 1.337622 -1.218858 C -2.663417 1.027238 -1.103728 H -2.695154 0.324489 -1.929017 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.408945 1.259228 -1.524254 1 C 6.0000 0 12.011 2.069410 2.021483 -0.409097 2 H 1.0000 0 1.008 1.941987 2.524435 1.594873 3 H 1.0000 0 1.008 2.963252 3.665427 -1.343397 4 H 1.0000 0 1.008 3.446183 0.482398 -0.563664 5 C 6.0000 0 12.011 -0.310886 -0.589501 -3.653342 6 H 1.0000 0 1.008 1.358449 -1.804566 -3.500939 7 H 1.0000 0 1.008 -0.210807 0.280058 -5.553644 8 H 1.0000 0 1.008 -1.953617 -1.851606 -3.712198 9 C 6.0000 0 12.011 -2.635801 2.471159 -0.885108 10 C 6.0000 0 12.011 -2.803079 4.414819 1.026779 11 H 1.0000 0 1.008 -1.090157 5.049800 1.953941 12 C 6.0000 0 12.011 -5.058316 5.485428 1.751378 13 H 1.0000 0 1.008 -5.034717 6.914634 3.229596 14 C 6.0000 0 12.011 -7.358262 4.819943 0.632200 15 H 1.0000 0 1.008 -9.119496 5.692390 1.204324 16 C 6.0000 0 12.011 -7.260006 3.045031 -1.324298 17 H 1.0000 0 1.008 -8.992526 2.527739 -2.303308 18 C 6.0000 0 12.011 -5.033129 1.941199 -2.085744 19 H 1.0000 0 1.008 -5.093103 0.613194 -3.645313 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493635137129 0.00000000 0.00000000 H 2 1 0 1.095421469849 113.20620241 0.00000000 H 2 1 3 1.106780012341 114.26943758 239.14241179 H 2 1 3 1.095815393901 110.70582205 120.24833866 C 1 2 3 1.493033128640 116.39619764 209.47860200 H 6 1 2 1.095574298091 110.91818143 28.21301366 H 6 1 2 1.107144082247 114.50232756 268.57794085 H 6 1 2 1.096679326343 113.13673645 147.79891790 C 1 2 3 1.383590654112 121.74080496 38.81889872 C 10 1 2 1.445448848995 123.57922775 355.07197142 H 11 10 1 1.084094317291 119.08610023 3.50672306 C 11 10 1 1.375590070554 122.77213469 184.27575759 H 13 11 10 1.088139928326 118.46905716 178.88141592 C 13 11 10 1.398588603326 122.22430846 358.07625168 H 15 13 11 1.083254782703 121.53703307 180.72086579 C 15 13 11 1.398855888502 116.75220883 358.38601236 H 17 15 13 1.088058220310 119.34122580 182.51223691 C 17 15 13 1.375578136304 122.25994258 1.69714175 H 19 17 15 1.084419444570 118.23179230 181.42008148 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.822561353176 0.00000000 0.00000000 H 2 1 0 2.070046579233 113.20620241 0.00000000 H 2 1 3 2.091511113822 114.26943758 239.14241179 H 2 1 3 2.070790987807 110.70582205 120.24833866 C 1 2 3 2.821423722000 116.39619764 209.47860200 H 6 1 2 2.070335382755 110.91818143 28.21301366 H 6 1 2 2.092199106238 114.50232756 268.57794085 H 6 1 2 2.072423583521 113.13673645 147.79891790 C 1 2 3 2.614607417725 121.74080496 38.81889872 C 10 1 2 2.731502465192 123.57922775 355.07197142 H 11 10 1 2.048641363021 119.08610023 3.50672306 C 11 10 1 2.599488505889 122.77213469 184.27575759 H 13 11 10 2.056286459921 118.46905716 178.88141592 C 13 11 10 2.642949434309 122.22430846 358.07625168 H 15 13 11 2.047054872569 121.53703307 180.72086579 C 15 13 11 2.643454530092 116.75220883 358.38601236 H 17 15 13 2.056132054147 119.34122580 182.51223691 C 17 15 13 2.599465953424 122.25994258 1.69714175 H 19 17 15 2.049255764535 118.23179230 181.42008148 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.597e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21654 ( 0.0 sec) 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 ... 21654 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 100.18 (70.05%) Average number of basis functions per batch ... 247.24 (71.67%) Average number of large shells per batch ... 79.31 (79.17%) Average number of large basis fcns per batch ... 192.56 (77.88%) Maximum spatial batch extension ... 18.42, 16.32, 18.06 au Average spatial batch extension ... 0.35, 0.33, 0.36 au Time for grid setup = 0.087 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8010 ( 0.0 sec) 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 ... 8010 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 400 Average number of shells per batch ... 101.61 (71.06%) Average number of basis functions per batch ... 251.83 (73.00%) Average number of large shells per batch ... 81.78 (80.48%) Average number of large basis fcns per batch ... 199.33 (79.15%) Maximum spatial batch extension ... 12.59, 13.42, 11.79 au Average spatial batch extension ... 0.45, 0.45, 0.40 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10210 ( 0.0 sec) 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 ... 10210 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 510 Average number of shells per batch ... 101.91 (71.27%) Average number of basis functions per batch ... 251.74 (72.97%) Average number of large shells per batch ... 81.52 (79.99%) Average number of large basis fcns per batch ... 199.43 (79.22%) Maximum spatial batch extension ... 15.02, 13.86, 17.40 au Average spatial batch extension ... 0.44, 0.42, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18881 ( 0.0 sec) 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 ... 18881 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 101.21 (70.77%) Average number of basis functions per batch ... 250.28 (72.55%) Average number of large shells per batch ... 80.82 (79.86%) Average number of large basis fcns per batch ... 196.87 (78.66%) Maximum spatial batch extension ... 12.20, 12.56, 14.06 au Average spatial batch extension ... 0.31, 0.31, 0.32 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 = 0.334 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 599 GEPOL Volume ... 1134.6764 GEPOL Surface-area ... 623.9636 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 -348.9618314678 0.000000000000 0.00022286 0.00000360 0.0006659 0.000956896 1 -348.9618397905 -0.000008322693 0.00039464 0.00000662 0.0006015 0.000864988 2 -348.9618534314 -0.000013640846 0.00062517 0.00001054 0.0004817 0.000692117 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -348.96186898 -0.0000155527 0.000289 0.000289 0.000930 0.000016 *** Restarting incremental Fock matrix formation *** 4 -348.96187774 -0.0000087568 0.000004 0.000020 0.000007 0.000000 5 -348.96187774 0.0000000019 0.000006 0.000015 0.000004 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84235 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84235 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.58 (66.14%) Average number of basis functions per batch ... 231.63 (67.14%) Average number of large shells per batch ... 73.53 (77.75%) Average number of large basis fcns per batch ... 177.35 (76.57%) Maximum spatial batch extension ... 18.83, 17.21, 13.59 au Average spatial batch extension ... 0.25, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000265282 Integrated number of electrons ... 65.999990837 Previous integrated no of electrons ... 65.999404871 Old exchange energy = -5.896559140 Eh New exchange energy = -5.896576342 Eh Exchange energy change after final integration = -0.000017203 Eh Total energy after final integration = -348.962160221 Eh Final COS-X integration done in = 4.227 sec Total Energy : -348.96216022 Eh -9495.74313 eV Last Energy change ... 2.3848e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 26 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962160221482 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000058167 0.000248036 -0.000046565 2 C : 0.000398252 -0.000274544 0.000905012 3 H : -0.000280627 0.000096518 -0.000066030 4 H : -0.000121658 -0.000233972 -0.000268395 5 H : -0.000161705 -0.000092051 -0.000303636 6 C : -0.000005596 0.000039092 -0.000460254 7 H : -0.000091709 0.000001676 -0.000014684 8 H : -0.000121791 -0.000081459 -0.000000174 9 H : -0.000172061 -0.000021149 0.000030819 10 C : -0.000315239 -0.000081475 0.000030372 11 C : 0.000294602 -0.000229479 -0.000138882 12 H : -0.000137843 0.000005620 0.000101245 13 C : -0.000469368 0.000119218 0.000067462 14 H : -0.000054833 -0.000051581 0.000019504 15 C : 0.000384713 0.000057637 0.000122953 16 H : -0.000074668 0.000008952 -0.000030894 17 C : -0.000073334 -0.000095411 -0.000214033 18 H : -0.000094047 0.000111895 0.000026168 19 C : -0.000308832 -0.000032361 -0.000054069 20 H : -0.000017631 0.000026784 -0.000039145 Difference to translation invariance: : -0.0013652086 -0.0004780544 -0.0003332254 Norm of the cartesian gradient ... 0.0016287409 RMS gradient ... 0.0002102695 MAX gradient ... 0.0009050122 ------- TIMINGS ------- Total SCF gradient time ... 8.456 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.7%) RI-J Coulomb gradient .... 0.786 sec ( 9.3%) COSX gradient .... 4.265 sec ( 50.4%) XC gradient .... 2.345 sec ( 27.7%) CPCM gradient .... 0.443 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.431 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962160221 Eh Current gradient norm .... 0.001628741 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 .... 0.999019720 Lowest eigenvalues of augmented Hessian: -0.000007987 0.000961373 0.003045133 0.007302417 0.017005744 Length of the computed step .... 0.044310792 The final length of the internal step .... 0.044310792 Converting the step to cartesian space: Initial RMS(Int)= 0.0045948151 Transforming coordinates: Iter 0: RMS(Cart)= 0.0078575995 RMS(Int)= 0.0045944420 Iter 1: RMS(Cart)= 0.0000653899 RMS(Int)= 0.0000505796 Iter 2: RMS(Cart)= 0.0000011149 RMS(Int)= 0.0000006749 Iter 3: RMS(Cart)= 0.0000000191 RMS(Int)= 0.0000000148 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000080455 0.0000050000 NO RMS gradient 0.0001046593 0.0001000000 NO MAX gradient 0.0003354787 0.0003000000 NO RMS step 0.0045948151 0.0020000000 NO MAX step 0.0192707563 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.09 Max(Dihed) 1.10 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4936 0.000176 0.0000 1.4936 2. B(H 2,C 1) 1.0954 -0.000006 0.0003 1.0957 3. B(H 3,C 1) 1.1068 -0.000024 -0.0001 1.1067 4. B(H 4,C 1) 1.0958 -0.000025 -0.0002 1.0956 5. B(C 5,C 0) 1.4930 0.000204 0.0002 1.4933 6. B(H 6,C 5) 1.0956 -0.000011 -0.0000 1.0955 7. B(H 7,C 5) 1.1071 -0.000065 0.0000 1.1071 8. B(H 8,C 5) 1.0967 0.000066 0.0001 1.0967 9. B(C 9,C 0) 1.3836 0.000158 -0.0000 1.3836 10. B(C 10,C 9) 1.4454 0.000033 -0.0001 1.4453 11. B(H 11,C 10) 1.0841 -0.000010 0.0000 1.0841 12. B(C 12,C 10) 1.3756 0.000208 0.0001 1.3757 13. B(H 13,C 12) 1.0881 -0.000008 -0.0000 1.0881 14. B(C 14,C 12) 1.3986 -0.000268 -0.0002 1.3983 15. B(H 15,C 14) 1.0833 0.000015 0.0000 1.0833 16. B(C 16,C 14) 1.3989 0.000079 0.0003 1.3991 17. B(H 17,C 16) 1.0881 -0.000019 -0.0001 1.0880 18. B(C 18,C 16) 1.3756 -0.000082 -0.0001 1.3755 19. B(C 18,C 9) 1.4463 0.000142 0.0001 1.4463 20. B(H 19,C 18) 1.0844 -0.000004 0.0001 1.0845 21. A(C 5,C 0,C 9) 121.18 -0.000219 -0.01 121.18 22. A(C 1,C 0,C 9) 121.74 0.000236 -0.09 121.65 23. A(C 1,C 0,C 5) 116.40 -0.000011 0.06 116.46 24. A(H 3,C 1,H 4) 105.47 0.000042 0.04 105.51 25. A(H 2,C 1,H 3) 105.53 0.000209 -0.02 105.52 26. A(H 2,C 1,H 4) 107.08 0.000335 -0.01 107.07 27. A(C 0,C 1,H 4) 110.71 -0.000163 0.01 110.71 28. A(C 0,C 1,H 3) 114.27 -0.000329 0.00 114.27 29. A(C 0,C 1,H 2) 113.21 -0.000037 -0.02 113.18 30. A(H 7,C 5,H 8) 105.38 0.000011 -0.02 105.36 31. A(H 6,C 5,H 8) 106.49 0.000064 0.01 106.50 32. A(C 0,C 5,H 8) 113.14 -0.000148 -0.05 113.09 33. A(H 6,C 5,H 7) 105.80 0.000005 -0.04 105.76 34. A(C 0,C 5,H 7) 114.50 0.000139 0.04 114.54 35. A(C 0,C 5,H 6) 110.92 -0.000063 0.05 110.97 36. A(C 10,C 9,C 18) 113.06 0.000060 0.00 113.07 37. A(C 0,C 9,C 18) 123.35 -0.000024 0.05 123.41 38. A(C 0,C 9,C 10) 123.58 -0.000036 -0.05 123.53 39. A(H 11,C 10,C 12) 118.14 -0.000114 -0.02 118.12 40. A(C 9,C 10,C 12) 122.77 -0.000061 0.00 122.78 41. A(C 9,C 10,H 11) 119.09 0.000174 0.01 119.10 42. A(H 13,C 12,C 14) 119.30 0.000019 0.01 119.31 43. A(C 10,C 12,C 14) 122.22 -0.000070 -0.01 122.21 44. A(C 10,C 12,H 13) 118.47 0.000051 0.00 118.47 45. A(H 15,C 14,C 16) 121.67 -0.000130 -0.05 121.62 46. A(C 12,C 14,C 16) 116.75 0.000182 0.02 116.77 47. A(C 12,C 14,H 15) 121.54 -0.000052 0.03 121.56 48. A(H 17,C 16,C 18) 118.39 0.000120 0.06 118.45 49. A(C 14,C 16,C 18) 122.26 -0.000056 -0.02 122.24 50. A(C 14,C 16,H 17) 119.34 -0.000064 -0.03 119.31 51. A(C 9,C 18,C 16) 122.71 -0.000054 0.01 122.72 52. A(C 16,C 18,H 19) 118.23 0.000088 0.01 118.24 53. A(C 9,C 18,H 19) 119.06 -0.000034 -0.02 119.04 54. D(H 4,C 1,C 0,C 9) 159.07 0.000107 0.96 160.03 55. D(H 4,C 1,C 0,C 5) -30.27 0.000123 1.04 -29.23 56. D(H 2,C 1,C 0,C 9) 38.82 -0.000183 0.98 39.80 57. D(H 2,C 1,C 0,C 5) -150.52 -0.000167 1.07 -149.46 58. D(H 3,C 1,C 0,C 5) 88.62 -0.000165 1.10 89.73 59. D(H 3,C 1,C 0,C 9) -82.04 -0.000180 1.02 -81.02 60. D(H 6,C 5,C 0,C 1) 28.21 -0.000020 0.01 28.22 61. D(H 8,C 5,C 0,C 1) 147.80 -0.000084 0.03 147.83 62. D(H 8,C 5,C 0,C 9) -41.49 -0.000023 0.10 -41.39 63. D(H 7,C 5,C 0,C 1) -91.42 -0.000078 -0.01 -91.43 64. D(H 7,C 5,C 0,C 9) 79.29 -0.000017 0.06 79.36 65. D(H 6,C 5,C 0,C 9) -161.07 0.000041 0.08 -160.99 66. D(C 18,C 9,C 0,C 1) 174.33 0.000037 0.09 174.41 67. D(C 10,C 9,C 0,C 5) -175.14 -0.000007 -0.02 -175.16 68. D(C 10,C 9,C 0,C 1) -4.93 0.000032 0.08 -4.85 69. D(C 18,C 9,C 0,C 5) 4.11 -0.000001 -0.01 4.10 70. D(C 12,C 10,C 9,C 18) 4.95 -0.000012 -0.02 4.93 71. D(C 12,C 10,C 9,C 0) -175.72 -0.000007 -0.01 -175.73 72. D(H 11,C 10,C 9,C 18) -175.82 -0.000014 -0.02 -175.84 73. D(H 11,C 10,C 9,C 0) 3.51 -0.000010 -0.01 3.49 74. D(C 14,C 12,C 10,H 11) 178.84 0.000003 0.02 178.85 75. D(C 14,C 12,C 10,C 9) -1.92 0.000003 0.01 -1.91 76. D(H 13,C 12,C 10,H 11) -0.36 0.000000 0.01 -0.35 77. D(H 13,C 12,C 10,C 9) 178.88 -0.000000 0.00 178.89 78. D(C 16,C 14,C 12,H 13) 177.57 0.000007 0.01 177.58 79. D(C 16,C 14,C 12,C 10) -1.61 0.000004 0.00 -1.61 80. D(H 15,C 14,C 12,H 13) -0.09 0.000003 0.01 -0.08 81. D(H 15,C 14,C 12,C 10) -179.28 -0.000000 0.00 -179.28 82. D(C 18,C 16,C 14,C 12) 1.70 -0.000001 -0.01 1.69 83. D(H 17,C 16,C 14,H 15) 0.17 -0.000003 -0.01 0.16 84. D(H 17,C 16,C 14,C 12) -177.49 -0.000009 -0.01 -177.50 85. D(C 18,C 16,C 14,H 15) 179.36 0.000006 -0.01 179.35 86. D(H 19,C 18,C 16,H 17) 0.61 0.000007 -0.00 0.61 87. D(C 9,C 18,C 16,H 17) -179.06 -0.000002 0.00 -179.05 88. D(C 9,C 18,C 16,C 14) 1.75 -0.000009 -0.00 1.75 89. D(H 19,C 18,C 9,C 10) 175.47 0.000005 0.02 175.49 90. D(H 19,C 18,C 9,C 0) -3.86 0.000001 0.01 -3.84 91. D(H 19,C 18,C 16,C 14) -178.58 -0.000000 -0.01 -178.59 92. D(C 16,C 18,C 9,C 10) -4.87 0.000015 0.01 -4.85 93. D(C 16,C 18,C 9,C 0) 175.81 0.000010 0.01 175.81 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 30 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.216320 0.666033 -0.807287 C 1.093974 1.070558 -0.215306 H 1.027561 1.320066 0.849556 H 1.558345 1.951864 -0.697464 H 1.828358 0.263161 -0.311334 C -0.164038 -0.313648 -1.933034 H 0.718603 -0.957499 -1.851704 H -0.110204 0.144678 -2.939418 H -1.034274 -0.980428 -1.963617 C -1.394874 1.307272 -0.469571 C -1.482341 2.336438 0.541437 H -0.575598 2.672499 1.031559 C -2.675351 2.903887 0.925280 H -2.662054 3.660746 1.706953 C -3.892663 2.551683 0.334117 H -4.824598 3.013679 0.636646 C -3.842025 1.611353 -0.700680 H -4.759729 1.337975 -1.217237 C -2.664095 1.026641 -1.103774 H -2.696349 0.322982 -1.928341 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.408785 1.258620 -1.525552 1 C 6.0000 0 12.011 2.067311 2.023061 -0.406870 2 H 1.0000 0 1.008 1.941809 2.494563 1.605429 3 H 1.0000 0 1.008 2.944845 3.688489 -1.318017 4 H 1.0000 0 1.008 3.455096 0.497302 -0.588336 5 C 6.0000 0 12.011 -0.309986 -0.592709 -3.652905 6 H 1.0000 0 1.008 1.357963 -1.809411 -3.499213 7 H 1.0000 0 1.008 -0.208255 0.273401 -5.554694 8 H 1.0000 0 1.008 -1.954494 -1.852740 -3.710699 9 C 6.0000 0 12.011 -2.635929 2.470385 -0.887360 10 C 6.0000 0 12.011 -2.801219 4.415228 1.023167 11 H 1.0000 0 1.008 -1.087722 5.050292 1.949364 12 C 6.0000 0 12.011 -5.055681 5.487552 1.748525 13 H 1.0000 0 1.008 -5.030553 6.917808 3.225673 14 C 6.0000 0 12.011 -7.356067 4.821982 0.631390 15 H 1.0000 0 1.008 -9.117169 5.695029 1.203086 16 C 6.0000 0 12.011 -7.260376 3.045017 -1.324093 17 H 1.0000 0 1.008 -8.994583 2.528406 -2.300245 18 C 6.0000 0 12.011 -5.034409 1.940069 -2.085831 19 H 1.0000 0 1.008 -5.095361 0.610347 -3.644037 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493636927114 0.00000000 0.00000000 H 2 1 0 1.095717533910 113.18336305 0.00000000 H 2 1 3 1.106715006531 114.27333806 239.18009862 H 2 1 3 1.095642186622 110.71278444 120.22550706 C 1 2 3 1.493255924104 116.47214482 210.54347957 H 6 1 2 1.095542416104 110.96605422 28.22085089 H 6 1 2 1.107144416417 114.54355442 268.56934786 H 6 1 2 1.096741443424 113.08577854 147.82417908 C 1 2 3 1.383556561791 121.66836418 39.80200988 C 10 1 2 1.445327017268 123.52599894 355.14725048 H 11 10 1 1.084131546335 119.10079577 3.49233498 C 11 10 1 1.375720554586 122.77612241 184.26645591 H 13 11 10 1.088128840891 118.47242659 178.88558386 C 13 11 10 1.398344995681 122.21345361 358.08702405 H 15 13 11 1.083267077881 121.56321767 180.72364511 C 15 13 11 1.399138610794 116.77203073 358.38811783 H 17 15 13 1.088001092930 119.30682819 182.49967785 C 17 15 13 1.375461714824 122.23839906 1.69074205 H 19 17 15 1.084475495211 118.24102196 181.41054547 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.822564735757 0.00000000 0.00000000 H 2 1 0 2.070606059226 113.18336305 0.00000000 H 2 1 3 2.091388270644 114.27333806 239.18009862 H 2 1 3 2.070463673487 110.71278444 120.22550706 C 1 2 3 2.821844744413 116.47214482 210.54347957 H 6 1 2 2.070275134531 110.96605422 28.22085089 H 6 1 2 2.092199737728 114.54355442 268.56934786 H 6 1 2 2.072540967794 113.08577854 147.82417908 C 1 2 3 2.614542992574 121.66836418 39.80200988 C 10 1 2 2.731272236593 123.52599894 355.14725048 H 11 10 1 2.048711715718 119.10079577 3.49233498 C 11 10 1 2.599735084974 122.77612241 184.26645591 H 13 11 10 2.056265507704 118.47242659 178.88558386 C 13 11 10 2.642489082577 122.21345361 358.08702405 H 15 13 11 2.047078107088 121.56321767 180.72364511 C 15 13 11 2.643988797795 116.77203073 358.38811783 H 17 15 13 2.056024099045 119.30682819 182.49967785 C 17 15 13 2.599245948710 122.23839906 1.69074205 H 19 17 15 2.049361684897 118.24102196 181.41054547 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.593e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.032 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21655 ( 0.0 sec) 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 ... 21655 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 100.40 (70.21%) Average number of basis functions per batch ... 247.69 (71.79%) Average number of large shells per batch ... 79.33 (79.02%) Average number of large basis fcns per batch ... 192.76 (77.82%) Maximum spatial batch extension ... 18.42, 16.32, 18.93 au Average spatial batch extension ... 0.35, 0.35, 0.36 au Time for grid setup = 0.087 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8008 ( 0.0 sec) 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 ... 8008 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 400 Average number of shells per batch ... 101.78 (71.17%) Average number of basis functions per batch ... 252.11 (73.08%) Average number of large shells per batch ... 81.83 (80.40%) Average number of large basis fcns per batch ... 199.50 (79.13%) Maximum spatial batch extension ... 12.59, 13.43, 11.79 au Average spatial batch extension ... 0.45, 0.45, 0.40 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10211 ( 0.0 sec) 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 ... 10211 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 101.70 (71.12%) Average number of basis functions per batch ... 250.91 (72.73%) Average number of large shells per batch ... 81.17 (79.82%) Average number of large basis fcns per batch ... 198.74 (79.21%) Maximum spatial batch extension ... 15.02, 13.86, 17.49 au Average spatial batch extension ... 0.46, 0.44, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18879 ( 0.0 sec) 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 ... 18879 Total number of batches ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 101.23 (70.79%) Average number of basis functions per batch ... 250.56 (72.63%) Average number of large shells per batch ... 80.82 (79.84%) Average number of large basis fcns per batch ... 197.03 (78.63%) Maximum spatial batch extension ... 12.20, 12.56, 14.08 au Average spatial batch extension ... 0.31, 0.31, 0.31 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 602 GEPOL Volume ... 1134.7644 GEPOL Surface-area ... 624.0111 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 -348.9618229435 0.000000000000 0.00021997 0.00000389 0.0006993 0.001102968 1 -348.9618340497 -0.000011106163 0.00039389 0.00000719 0.0006320 0.000997064 2 -348.9618522801 -0.000018230441 0.00062853 0.00001150 0.0005055 0.000797718 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -348.96187305 -0.0000207748 0.000303 0.000303 0.000934 0.000017 *** Restarting incremental Fock matrix formation *** 4 -348.96188476 -0.0000117069 0.000004 0.000028 0.000006 0.000000 5 -348.96188475 0.0000000091 0.000008 0.000022 0.000004 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84232 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84232 Total number of batches ... 1327 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.53 (66.10%) Average number of basis functions per batch ... 231.71 (67.16%) Average number of large shells per batch ... 73.44 (77.70%) Average number of large basis fcns per batch ... 177.19 (76.47%) Maximum spatial batch extension ... 17.92, 20.14, 13.66 au Average spatial batch extension ... 0.24, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000272527 Integrated number of electrons ... 65.999991646 Previous integrated no of electrons ... 65.999451910 Old exchange energy = -5.896538850 Eh New exchange energy = -5.896555742 Eh Exchange energy change after final integration = -0.000016892 Eh Total energy after final integration = -348.962174171 Eh Final COS-X integration done in = 4.224 sec Total Energy : -348.96217417 Eh -9495.74351 eV Last Energy change ... 1.1302e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1102e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 26 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962174170819 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000051277 0.000389888 0.000133542 2 C : 0.000428378 -0.000302091 0.000757430 3 H : -0.000312768 0.000027629 -0.000043965 4 H : -0.000150346 -0.000236123 -0.000282718 5 H : -0.000144040 -0.000077084 -0.000300419 6 C : 0.000106964 -0.000003001 -0.000489430 7 H : -0.000084713 0.000001680 -0.000090686 8 H : -0.000098371 -0.000149070 -0.000014972 9 H : -0.000232326 0.000003834 0.000049153 10 C : -0.000243291 -0.000067183 0.000011902 11 C : 0.000287784 -0.000328691 -0.000252600 12 H : -0.000162889 0.000049680 0.000133198 13 C : -0.000551963 0.000138360 0.000072058 14 H : -0.000055297 -0.000054808 0.000017232 15 C : 0.000548769 0.000173408 0.000295954 16 H : -0.000100632 -0.000015555 -0.000070182 17 C : -0.000121888 -0.000283899 -0.000434172 18 H : -0.000117366 0.000164464 0.000084319 19 C : -0.000414882 0.000074455 0.000045210 20 H : -0.000003451 0.000012479 -0.000049566 Difference to translation invariance: : -0.0013710516 -0.0004816282 -0.0004287110 Norm of the cartesian gradient ... 0.0018440602 RMS gradient ... 0.0002380671 MAX gradient ... 0.0007574301 ------- TIMINGS ------- Total SCF gradient time ... 8.507 sec One electron gradient .... 0.086 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.794 sec ( 9.3%) COSX gradient .... 4.279 sec ( 50.3%) XC gradient .... 2.320 sec ( 27.3%) CPCM gradient .... 0.447 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.435 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962174171 Eh Current gradient norm .... 0.001844060 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 .... 0.996511067 Lowest eigenvalues of augmented Hessian: -0.000014886 0.000899414 0.001782552 0.006993647 0.017005742 Length of the computed step .... 0.083752936 The final length of the internal step .... 0.083752936 Converting the step to cartesian space: Initial RMS(Int)= 0.0086847749 Transforming coordinates: Iter 0: RMS(Cart)= 0.0150852203 RMS(Int)= 0.0086832094 Iter 1: RMS(Cart)= 0.0002379194 RMS(Int)= 0.0001834743 Iter 2: RMS(Cart)= 0.0000077380 RMS(Int)= 0.0000046999 Iter 3: RMS(Cart)= 0.0000002529 RMS(Int)= 0.0000001960 Iter 4: RMS(Cart)= 0.0000000083 RMS(Int)= 0.0000000051 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000139493 0.0000050000 NO RMS gradient 0.0001266831 0.0001000000 NO MAX gradient 0.0003702516 0.0003000000 NO RMS step 0.0086847749 0.0020000000 NO MAX step 0.0362210626 0.0040000000 NO ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.19 Max(Dihed) 2.08 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,C 0) 1.4936 0.000102 -0.0001 1.4936 2. B(H 2,C 1) 1.0957 0.000008 0.0006 1.0963 3. B(H 3,C 1) 1.1067 -0.000041 -0.0001 1.1067 4. B(H 4,C 1) 1.0956 -0.000022 -0.0003 1.0954 5. B(C 5,C 0) 1.4933 0.000318 -0.0000 1.4932 6. B(H 6,C 5) 1.0955 -0.000009 -0.0000 1.0955 7. B(H 7,C 5) 1.1071 -0.000084 0.0001 1.1073 8. B(H 8,C 5) 1.0967 0.000095 -0.0000 1.0967 9. B(C 9,C 0) 1.3836 0.000230 -0.0001 1.3835 10. B(C 10,C 9) 1.4453 0.000010 -0.0002 1.4451 11. B(H 11,C 10) 1.0841 -0.000002 0.0001 1.0842 12. B(C 12,C 10) 1.3757 0.000238 0.0000 1.3758 13. B(H 13,C 12) 1.0881 -0.000010 -0.0000 1.0881 14. B(C 14,C 12) 1.3983 -0.000370 -0.0001 1.3982 15. B(H 15,C 14) 1.0833 0.000018 -0.0000 1.0833 16. B(C 16,C 14) 1.3991 0.000188 0.0003 1.3994 17. B(H 17,C 16) 1.0880 -0.000040 -0.0000 1.0880 18. B(C 18,C 16) 1.3755 -0.000112 -0.0001 1.3754 19. B(C 18,C 9) 1.4463 0.000227 -0.0001 1.4462 20. B(H 19,C 18) 1.0845 0.000011 0.0001 1.0846 21. A(C 5,C 0,C 9) 121.19 -0.000209 0.03 121.22 22. A(C 1,C 0,C 9) 121.67 0.000322 -0.19 121.48 23. A(C 1,C 0,C 5) 116.47 -0.000106 0.14 116.61 24. A(H 3,C 1,H 4) 105.51 0.000044 0.08 105.59 25. A(H 2,C 1,H 3) 105.52 0.000264 -0.08 105.43 26. A(H 2,C 1,H 4) 107.07 0.000321 -0.10 106.98 27. A(C 0,C 1,H 4) 110.71 -0.000119 0.05 110.76 28. A(C 0,C 1,H 3) 114.27 -0.000343 0.05 114.33 29. A(C 0,C 1,H 2) 113.18 -0.000106 -0.01 113.17 30. A(H 7,C 5,H 8) 105.36 0.000005 -0.03 105.33 31. A(H 6,C 5,H 8) 106.50 0.000087 0.01 106.51 32. A(C 0,C 5,H 8) 113.09 -0.000247 -0.03 113.05 33. A(H 6,C 5,H 7) 105.76 -0.000081 -0.05 105.71 34. A(C 0,C 5,H 7) 114.54 0.000225 0.01 114.56 35. A(C 0,C 5,H 6) 110.97 0.000013 0.09 111.05 36. A(C 10,C 9,C 18) 113.07 -0.000007 0.00 113.07 37. A(C 0,C 9,C 18) 123.41 0.000011 0.09 123.50 38. A(C 0,C 9,C 10) 123.53 -0.000004 -0.09 123.44 39. A(H 11,C 10,C 12) 118.12 -0.000202 0.01 118.13 40. A(C 9,C 10,C 12) 122.78 -0.000015 0.01 122.78 41. A(C 9,C 10,H 11) 119.10 0.000217 -0.02 119.08 42. A(H 13,C 12,C 14) 119.31 0.000018 0.01 119.32 43. A(C 10,C 12,C 14) 122.21 -0.000076 -0.01 122.21 44. A(C 10,C 12,H 13) 118.47 0.000058 -0.00 118.47 45. A(H 15,C 14,C 16) 121.62 -0.000204 -0.04 121.58 46. A(C 12,C 14,C 16) 116.77 0.000218 0.00 116.78 47. A(C 12,C 14,H 15) 121.56 -0.000014 0.04 121.60 48. A(H 17,C 16,C 18) 118.45 0.000235 0.05 118.50 49. A(C 14,C 16,C 18) 122.24 -0.000126 -0.02 122.22 50. A(C 14,C 16,H 17) 119.31 -0.000109 -0.03 119.27 51. A(C 9,C 18,C 16) 122.72 0.000007 0.01 122.73 52. A(C 16,C 18,H 19) 118.24 0.000076 -0.00 118.24 53. A(C 9,C 18,H 19) 119.04 -0.000083 -0.01 119.03 54. D(H 4,C 1,C 0,C 9) 160.03 0.000105 1.90 161.93 55. D(H 4,C 1,C 0,C 5) -29.23 0.000130 1.78 -27.45 56. D(H 2,C 1,C 0,C 9) 39.80 -0.000150 2.00 41.80 57. D(H 2,C 1,C 0,C 5) -149.46 -0.000126 1.88 -147.58 58. D(H 3,C 1,C 0,C 5) 89.72 -0.000132 1.96 91.68 59. D(H 3,C 1,C 0,C 9) -81.02 -0.000157 2.08 -78.94 60. D(H 6,C 5,C 0,C 1) 28.22 -0.000027 0.30 28.52 61. D(H 8,C 5,C 0,C 1) 147.82 -0.000074 0.35 148.18 62. D(H 8,C 5,C 0,C 9) -41.39 0.000002 0.21 -41.18 63. D(H 7,C 5,C 0,C 1) -91.43 -0.000089 0.30 -91.13 64. D(H 7,C 5,C 0,C 9) 79.36 -0.000012 0.15 79.51 65. D(H 6,C 5,C 0,C 9) -160.99 0.000050 0.16 -160.83 66. D(C 18,C 9,C 0,C 1) 174.41 0.000043 -0.02 174.39 67. D(C 10,C 9,C 0,C 5) -175.16 -0.000008 0.12 -175.04 68. D(C 10,C 9,C 0,C 1) -4.85 0.000030 -0.01 -4.86 69. D(C 18,C 9,C 0,C 5) 4.10 0.000005 0.11 4.21 70. D(C 12,C 10,C 9,C 18) 4.94 -0.000013 -0.01 4.92 71. D(C 12,C 10,C 9,C 0) -175.73 -0.000000 -0.03 -175.76 72. D(H 11,C 10,C 9,C 18) -175.84 -0.000018 -0.02 -175.86 73. D(H 11,C 10,C 9,C 0) 3.49 -0.000006 -0.03 3.46 74. D(C 14,C 12,C 10,H 11) 178.85 0.000002 0.02 178.88 75. D(C 14,C 12,C 10,C 9) -1.91 -0.000000 0.02 -1.89 76. D(H 13,C 12,C 10,H 11) -0.35 -0.000000 0.02 -0.33 77. D(H 13,C 12,C 10,C 9) 178.89 -0.000003 0.02 178.90 78. D(C 16,C 14,C 12,H 13) 177.58 0.000006 -0.00 177.58 79. D(C 16,C 14,C 12,C 10) -1.61 0.000003 -0.00 -1.62 80. D(H 15,C 14,C 12,H 13) -0.08 0.000007 -0.01 -0.09 81. D(H 15,C 14,C 12,C 10) -179.28 0.000004 -0.01 -179.29 82. D(C 18,C 16,C 14,C 12) 1.69 0.000001 -0.01 1.68 83. D(H 17,C 16,C 14,H 15) 0.16 -0.000005 -0.00 0.16 84. D(H 17,C 16,C 14,C 12) -177.50 -0.000009 -0.01 -177.51 85. D(C 18,C 16,C 14,H 15) 179.35 0.000004 -0.01 179.35 86. D(H 19,C 18,C 16,H 17) 0.61 0.000005 -0.02 0.59 87. D(C 9,C 18,C 16,H 17) -179.05 -0.000002 0.01 -179.04 88. D(C 9,C 18,C 16,C 14) 1.75 -0.000009 0.02 1.77 89. D(H 19,C 18,C 9,C 10) 175.49 0.000009 0.03 175.52 90. D(H 19,C 18,C 9,C 0) -3.84 -0.000003 0.04 -3.80 91. D(H 19,C 18,C 16,C 14) -178.59 -0.000002 -0.02 -178.61 92. D(C 16,C 18,C 9,C 10) -4.85 0.000016 -0.00 -4.86 93. D(C 16,C 18,C 9,C 0) 175.81 0.000004 0.01 175.83 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 31 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.216865 0.663154 -0.807148 C 1.091133 1.072495 -0.213563 H 1.028665 1.291105 0.858871 H 1.537548 1.975104 -0.672591 H 1.837713 0.280308 -0.335546 C -0.163266 -0.317060 -1.932317 H 0.717190 -0.963625 -1.849421 H -0.105375 0.140553 -2.938959 H -1.035494 -0.981037 -1.965383 C -1.395327 1.305038 -0.470770 C -1.480527 2.336027 0.538309 H -0.572710 2.671448 1.026993 C -2.672371 2.905995 0.922207 H -2.657143 3.664411 1.702325 C -3.890623 2.554213 0.332985 H -4.822013 3.017590 0.635041 C -3.842305 1.611521 -0.700188 H -4.761205 1.338616 -1.214771 C -2.665416 1.024833 -1.103162 H -2.699278 0.319252 -1.926133 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.409815 1.253179 -1.525288 1 C 6.0000 0 12.011 2.061942 2.026722 -0.403576 2 H 1.0000 0 1.008 1.943894 2.439835 1.623032 3 H 1.0000 0 1.008 2.905544 3.732406 -1.271012 4 H 1.0000 0 1.008 3.472775 0.529705 -0.634090 5 C 6.0000 0 12.011 -0.308529 -0.599157 -3.651550 6 H 1.0000 0 1.008 1.355293 -1.820988 -3.494899 7 H 1.0000 0 1.008 -0.199130 0.265607 -5.553828 8 H 1.0000 0 1.008 -1.956801 -1.853891 -3.714036 9 C 6.0000 0 12.011 -2.636787 2.466164 -0.889627 10 C 6.0000 0 12.011 -2.797790 4.414451 1.017256 11 H 1.0000 0 1.008 -1.082264 5.048304 1.940736 12 C 6.0000 0 12.011 -5.050048 5.491534 1.742719 13 H 1.0000 0 1.008 -5.021273 6.924734 3.216928 14 C 6.0000 0 12.011 -7.352212 4.826764 0.629251 15 H 1.0000 0 1.008 -9.112284 5.702418 1.200054 16 C 6.0000 0 12.011 -7.260904 3.045334 -1.323164 17 H 1.0000 0 1.008 -8.997373 2.529618 -2.295584 18 C 6.0000 0 12.011 -5.036907 1.936653 -2.084675 19 H 1.0000 0 1.008 -5.100896 0.603298 -3.639863 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493572822297 0.00000000 0.00000000 H 2 1 0 1.096270483714 113.17463906 0.00000000 H 2 1 3 1.106659457667 114.32781563 239.25552411 H 2 1 3 1.095364486289 110.75826994 120.12793273 C 1 2 3 1.493217433873 116.61188373 212.42158669 H 6 1 2 1.095500969012 111.05496180 28.52423960 H 6 1 2 1.107289134902 114.55802494 268.86709325 H 6 1 2 1.096695187007 113.05441412 148.17785534 C 1 2 3 1.383451958277 121.47971350 41.80440437 C 10 1 2 1.445142826826 123.43580935 355.14393692 H 11 10 1 1.084182358193 119.08332329 3.46027168 C 11 10 1 1.375766346599 122.78443631 184.23852856 H 13 11 10 1.088122829547 118.46961647 178.90110785 C 13 11 10 1.398238774293 122.20682426 358.10622311 H 15 13 11 1.083255740200 121.60124350 180.71471963 C 15 13 11 1.399446388607 116.77594950 358.38314251 H 17 15 13 1.087956841892 119.27480012 182.48956554 C 17 15 13 1.375375492841 122.22156977 1.67853931 H 19 17 15 1.084560421649 118.23693638 181.39396533 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.822443595209 0.00000000 0.00000000 H 2 1 0 2.071650982921 113.17463906 0.00000000 H 2 1 3 2.091283298505 114.32781563 239.25552411 H 2 1 3 2.069938895909 110.75826994 120.12793273 C 1 2 3 2.821772008418 116.61188373 212.42158669 H 6 1 2 2.070196810879 111.05496180 28.52423960 H 6 1 2 2.092473216031 114.55802494 268.86709325 H 6 1 2 2.072453555833 113.05441412 148.17785534 C 1 2 3 2.614345320581 121.47971350 41.80440437 C 10 1 2 2.730924167101 123.43580935 355.14393692 H 11 10 1 2.048807736215 119.08332329 3.46027168 C 11 10 1 2.599821619338 122.78443631 184.23852856 H 13 11 10 2.056254147912 118.46961647 178.90110785 C 13 11 10 2.642288353243 122.20682426 358.10622311 H 15 13 11 2.047056681977 121.60124350 180.71471963 C 15 13 11 2.644570413573 116.77594950 358.38314251 H 17 15 13 2.055940476702 119.27480012 182.48956554 C 17 15 13 2.599083012776 122.22156977 1.67853931 H 19 17 15 2.049522172606 118.23693638 181.39396533 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.593e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21653 ( 0.0 sec) 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 ... 21653 Total number of batches ... 347 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.73 (69.74%) Average number of basis functions per batch ... 245.73 (71.23%) Average number of large shells per batch ... 79.29 (79.50%) Average number of large basis fcns per batch ... 192.80 (78.46%) Maximum spatial batch extension ... 18.41, 15.91, 17.69 au Average spatial batch extension ... 0.36, 0.34, 0.35 au Time for grid setup = 0.087 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8012 ( 0.0 sec) 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 ... 8012 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.56 (71.02%) Average number of basis functions per batch ... 251.78 (72.98%) Average number of large shells per batch ... 81.56 (80.31%) Average number of large basis fcns per batch ... 198.56 (78.86%) Maximum spatial batch extension ... 12.59, 13.43, 11.98 au Average spatial batch extension ... 0.41, 0.41, 0.37 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10212 ( 0.0 sec) 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 ... 10212 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.17 (71.45%) Average number of basis functions per batch ... 252.61 (73.22%) Average number of large shells per batch ... 81.65 (79.91%) Average number of large basis fcns per batch ... 200.26 (79.28%) Maximum spatial batch extension ... 15.01, 13.86, 17.46 au Average spatial batch extension ... 0.46, 0.44, 0.46 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18879 ( 0.0 sec) 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 ... 18879 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.69 (70.41%) Average number of basis functions per batch ... 248.79 (72.11%) Average number of large shells per batch ... 80.31 (79.76%) Average number of large basis fcns per batch ... 195.90 (78.74%) Maximum spatial batch extension ... 16.67, 12.33, 15.21 au Average spatial batch extension ... 0.34, 0.33, 0.32 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 = 0.322 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 602 GEPOL Volume ... 1134.8608 GEPOL Surface-area ... 624.0960 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 -348.9616719063 0.000000000000 0.00040689 0.00000774 0.0012756 0.002120547 1 -348.9617128531 -0.000040946760 0.00074595 0.00001422 0.0011533 0.001916910 2 -348.9617800625 -0.000067209452 0.00119094 0.00002276 0.0009213 0.001533602 3 -348.9618566384 -0.000076575879 0.00177306 0.00003400 0.0005528 0.000919890 *** 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 -348.96189978 -0.0000431402 0.000007 0.000007 0.000005 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84233 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84233 Total number of batches ... 1327 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.41 (66.02%) Average number of basis functions per batch ... 231.37 (67.06%) Average number of large shells per batch ... 73.44 (77.78%) Average number of large basis fcns per batch ... 177.22 (76.60%) Maximum spatial batch extension ... 19.20, 20.14, 14.86 au Average spatial batch extension ... 0.25, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000275380 Integrated number of electrons ... 66.000002982 Previous integrated no of electrons ... 65.999652470 Old exchange energy = -5.896530213 Eh New exchange energy = -5.896546303 Eh Exchange energy change after final integration = -0.000016090 Eh Total energy after final integration = -348.962191253 Eh Final COS-X integration done in = 4.173 sec Total Energy : -348.96219125 Eh -9495.74398 eV Last Energy change ... -4.5780e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 23 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962191253410 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000028819 0.000369990 0.000283928 2 C : 0.000289560 -0.000235115 0.000328787 3 H : -0.000284664 -0.000095124 -0.000025407 4 H : -0.000135298 -0.000205426 -0.000220657 5 H : -0.000088118 -0.000054488 -0.000201798 6 C : 0.000166613 -0.000015844 -0.000328319 7 H : -0.000088285 -0.000003276 -0.000190813 8 H : -0.000069037 -0.000187229 -0.000047202 9 H : -0.000267090 0.000041557 0.000027637 10 C : -0.000028726 -0.000062763 -0.000011140 11 C : 0.000144593 -0.000363907 -0.000335553 12 H : -0.000158940 0.000076985 0.000135202 13 C : -0.000439476 0.000103458 0.000068218 14 H : -0.000040344 -0.000055677 0.000012323 15 C : 0.000520795 0.000302794 0.000449194 16 H : -0.000125643 -0.000047605 -0.000120262 17 C : -0.000153464 -0.000473334 -0.000631736 18 H : -0.000143535 0.000212215 0.000133760 19 C : -0.000450766 0.000229239 0.000161896 20 H : -0.000002119 -0.000004828 -0.000062444 Difference to translation invariance: : -0.0013827632 -0.0004683789 -0.0005743871 Norm of the cartesian gradient ... 0.0017775819 RMS gradient ... 0.0002294848 MAX gradient ... 0.0006317364 ------- TIMINGS ------- Total SCF gradient time ... 8.439 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.7%) RI-J Coulomb gradient .... 0.787 sec ( 9.3%) COSX gradient .... 4.241 sec ( 50.3%) XC gradient .... 2.370 sec ( 28.1%) CPCM gradient .... 0.448 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.436 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962191253 Eh Current gradient norm .... 0.001777582 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 .... 0.997776595 Lowest eigenvalues of augmented Hessian: -0.000009164 0.000809383 0.001452795 0.006812534 0.017033948 Length of the computed step .... 0.066795841 The final length of the internal step .... 0.066795841 Converting the step to cartesian space: Initial RMS(Int)= 0.0069264061 Transforming coordinates: Iter 0: RMS(Cart)= 0.0123296307 RMS(Int)= 0.0069254068 Iter 1: RMS(Cart)= 0.0001550095 RMS(Int)= 0.0001189239 Iter 2: RMS(Cart)= 0.0000040517 RMS(Int)= 0.0000024624 Iter 3: RMS(Cart)= 0.0000001068 RMS(Int)= 0.0000000826 Iter 4: RMS(Cart)= 0.0000000028 RMS(Int)= 0.0000000017 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000170826 0.0000050000 NO RMS gradient 0.0001271554 0.0001000000 NO MAX gradient 0.0003337466 0.0003000000 NO RMS step 0.0069264061 0.0020000000 NO MAX step 0.0299155176 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.19 Max(Dihed) 1.71 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4936 -0.000013 -0.0000 1.4935 2. B(H 2,C 1) 1.0963 0.000011 0.0004 1.0967 3. B(H 3,C 1) 1.1067 -0.000051 0.0000 1.1067 4. B(H 4,C 1) 1.0954 -0.000006 -0.0002 1.0952 5. B(C 5,C 0) 1.4932 0.000296 -0.0003 1.4929 6. B(H 6,C 5) 1.0955 -0.000012 -0.0000 1.0955 7. B(H 7,C 5) 1.1073 -0.000078 0.0002 1.1075 8. B(H 8,C 5) 1.0967 0.000096 -0.0001 1.0966 9. B(C 9,C 0) 1.3835 0.000205 -0.0001 1.3834 10. B(C 10,C 9) 1.4451 -0.000029 -0.0001 1.4451 11. B(H 11,C 10) 1.0842 0.000011 0.0000 1.0842 12. B(C 12,C 10) 1.3758 0.000192 -0.0001 1.3756 13. B(H 13,C 12) 1.0881 -0.000012 0.0000 1.0881 14. B(C 14,C 12) 1.3982 -0.000332 0.0002 1.3984 15. B(H 15,C 14) 1.0833 0.000013 -0.0000 1.0832 16. B(C 16,C 14) 1.3994 0.000292 -0.0000 1.3994 17. B(H 17,C 16) 1.0880 -0.000054 0.0000 1.0880 18. B(C 18,C 16) 1.3754 -0.000123 0.0001 1.3754 19. B(C 18,C 9) 1.4462 0.000267 -0.0003 1.4459 20. B(H 19,C 18) 1.0846 0.000029 0.0000 1.0846 21. A(C 5,C 0,C 9) 121.22 -0.000173 0.04 121.27 22. A(C 1,C 0,C 9) 121.48 0.000331 -0.19 121.29 23. A(C 1,C 0,C 5) 116.61 -0.000153 0.13 116.74 24. A(H 3,C 1,H 4) 105.59 0.000008 0.06 105.65 25. A(H 2,C 1,H 3) 105.43 0.000252 -0.11 105.33 26. A(H 2,C 1,H 4) 106.98 0.000198 -0.10 106.87 27. A(C 0,C 1,H 4) 110.76 0.000000 0.04 110.80 28. A(C 0,C 1,H 3) 114.33 -0.000236 0.06 114.39 29. A(C 0,C 1,H 2) 113.17 -0.000178 0.03 113.21 30. A(H 7,C 5,H 8) 105.33 -0.000012 -0.02 105.31 31. A(H 6,C 5,H 8) 106.51 0.000088 -0.02 106.49 32. A(C 0,C 5,H 8) 113.05 -0.000290 0.04 113.09 33. A(H 6,C 5,H 7) 105.71 -0.000170 -0.01 105.70 34. A(C 0,C 5,H 7) 114.56 0.000258 -0.04 114.52 35. A(C 0,C 5,H 6) 111.05 0.000118 0.05 111.10 36. A(C 10,C 9,C 18) 113.07 -0.000101 0.01 113.08 37. A(C 0,C 9,C 18) 123.50 0.000023 0.06 123.56 38. A(C 0,C 9,C 10) 123.44 0.000078 -0.08 123.36 39. A(H 11,C 10,C 12) 118.13 -0.000262 0.05 118.18 40. A(C 9,C 10,C 12) 122.78 0.000056 -0.00 122.78 41. A(C 9,C 10,H 11) 119.08 0.000206 -0.05 119.03 42. A(H 13,C 12,C 14) 119.32 0.000015 0.00 119.32 43. A(C 10,C 12,C 14) 122.21 -0.000053 0.00 122.21 44. A(C 10,C 12,H 13) 118.47 0.000038 -0.01 118.46 45. A(H 15,C 14,C 16) 121.58 -0.000252 0.02 121.60 46. A(C 12,C 14,C 16) 116.78 0.000174 -0.02 116.76 47. A(C 12,C 14,H 15) 121.60 0.000077 0.00 121.61 48. A(H 17,C 16,C 18) 118.50 0.000334 -0.03 118.47 49. A(C 14,C 16,C 18) 122.22 -0.000183 0.01 122.24 50. A(C 14,C 16,H 17) 119.27 -0.000151 0.01 119.29 51. A(C 9,C 18,C 16) 122.73 0.000107 -0.01 122.72 52. A(C 16,C 18,H 19) 118.24 0.000034 -0.01 118.22 53. A(C 9,C 18,H 19) 119.03 -0.000142 0.02 119.05 54. D(H 4,C 1,C 0,C 9) 161.93 0.000067 1.56 163.50 55. D(H 4,C 1,C 0,C 5) -27.45 0.000081 1.34 -26.11 56. D(H 2,C 1,C 0,C 9) 41.80 -0.000066 1.65 43.45 57. D(H 2,C 1,C 0,C 5) -147.58 -0.000052 1.42 -146.16 58. D(H 3,C 1,C 0,C 5) 91.68 -0.000070 1.49 93.17 59. D(H 3,C 1,C 0,C 9) -78.94 -0.000084 1.71 -77.23 60. D(H 6,C 5,C 0,C 1) 28.52 -0.000028 0.30 28.83 61. D(H 8,C 5,C 0,C 1) 148.18 -0.000030 0.34 148.52 62. D(H 8,C 5,C 0,C 9) -41.18 0.000035 0.08 -41.10 63. D(H 7,C 5,C 0,C 1) -91.13 -0.000075 0.31 -90.82 64. D(H 7,C 5,C 0,C 9) 79.51 -0.000010 0.05 79.56 65. D(H 6,C 5,C 0,C 9) -160.83 0.000036 0.04 -160.79 66. D(C 18,C 9,C 0,C 1) 174.39 0.000027 -0.07 174.32 67. D(C 10,C 9,C 0,C 5) -175.04 -0.000006 0.20 -174.85 68. D(C 10,C 9,C 0,C 1) -4.86 0.000013 -0.05 -4.90 69. D(C 18,C 9,C 0,C 5) 4.21 0.000008 0.17 4.38 70. D(C 12,C 10,C 9,C 18) 4.92 -0.000006 -0.02 4.90 71. D(C 12,C 10,C 9,C 0) -175.76 0.000008 -0.04 -175.81 72. D(H 11,C 10,C 9,C 18) -175.86 -0.000014 -0.01 -175.87 73. D(H 11,C 10,C 9,C 0) 3.46 -0.000001 -0.03 3.43 74. D(C 14,C 12,C 10,H 11) 178.88 -0.000003 0.02 178.90 75. D(C 14,C 12,C 10,C 9) -1.89 -0.000008 0.03 -1.86 76. D(H 13,C 12,C 10,H 11) -0.33 -0.000001 0.01 -0.31 77. D(H 13,C 12,C 10,C 9) 178.90 -0.000006 0.02 178.93 78. D(C 16,C 14,C 12,H 13) 177.58 0.000001 -0.01 177.58 79. D(C 16,C 14,C 12,C 10) -1.62 0.000002 -0.01 -1.63 80. D(H 15,C 14,C 12,H 13) -0.09 0.000011 -0.03 -0.12 81. D(H 15,C 14,C 12,C 10) -179.29 0.000012 -0.04 -179.32 82. D(C 18,C 16,C 14,C 12) 1.68 0.000002 -0.01 1.67 83. D(H 17,C 16,C 14,H 15) 0.16 -0.000007 0.02 0.18 84. D(H 17,C 16,C 14,C 12) -177.51 -0.000005 -0.01 -177.52 85. D(C 18,C 16,C 14,H 15) 179.35 0.000000 0.01 179.36 86. D(H 19,C 18,C 16,H 17) 0.59 -0.000001 -0.02 0.57 87. D(C 9,C 18,C 16,H 17) -179.04 -0.000001 0.02 -179.02 88. D(C 9,C 18,C 16,C 14) 1.77 -0.000005 0.02 1.79 89. D(H 19,C 18,C 9,C 10) 175.52 0.000009 0.03 175.55 90. D(H 19,C 18,C 9,C 0) -3.80 -0.000005 0.05 -3.75 91. D(H 19,C 18,C 16,C 14) -178.61 -0.000004 -0.01 -178.62 92. D(C 16,C 18,C 9,C 10) -4.86 0.000010 -0.00 -4.86 93. D(C 16,C 18,C 9,C 0) 175.83 -0.000004 0.02 175.85 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 32 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.217863 0.659547 -0.806453 C 1.088039 1.074054 -0.211920 H 1.029970 1.268380 0.865863 H 1.519368 1.993297 -0.652066 H 1.844726 0.295244 -0.354209 C -0.162676 -0.319751 -1.931902 H 0.716540 -0.967846 -1.848013 H -0.101631 0.139308 -2.937925 H -1.035554 -0.982485 -1.968497 C -1.396039 1.302380 -0.471297 C -1.478972 2.335263 0.535942 H -0.569775 2.669457 1.022919 C -2.669542 2.907899 0.919340 H -2.652467 3.667971 1.697828 C -3.888972 2.556710 0.331746 H -4.819482 3.021767 0.633813 C -3.842444 1.611819 -0.699446 H -4.761921 1.338793 -1.213001 C -2.666606 1.022755 -1.102275 H -2.702369 0.315379 -1.923666 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.411701 1.246363 -1.523975 1 C 6.0000 0 12.011 2.056095 2.029668 -0.400471 2 H 1.0000 0 1.008 1.946361 2.396890 1.636245 3 H 1.0000 0 1.008 2.871190 3.766786 -1.232226 4 H 1.0000 0 1.008 3.486028 0.557930 -0.669359 5 C 6.0000 0 12.011 -0.307412 -0.604243 -3.650765 6 H 1.0000 0 1.008 1.354064 -1.828963 -3.492239 7 H 1.0000 0 1.008 -0.192055 0.263253 -5.551874 8 H 1.0000 0 1.008 -1.956914 -1.856628 -3.719920 9 C 6.0000 0 12.011 -2.638131 2.461141 -0.890623 10 C 6.0000 0 12.011 -2.794853 4.413007 1.012783 11 H 1.0000 0 1.008 -1.076719 5.044543 1.933036 12 C 6.0000 0 12.011 -5.044702 5.495132 1.737301 13 H 1.0000 0 1.008 -5.012436 6.931461 3.208431 14 C 6.0000 0 12.011 -7.349092 4.831481 0.626909 15 H 1.0000 0 1.008 -9.107500 5.710312 1.197733 16 C 6.0000 0 12.011 -7.261167 3.045896 -1.321761 17 H 1.0000 0 1.008 -8.998727 2.529953 -2.292240 18 C 6.0000 0 12.011 -5.039156 1.932727 -2.082999 19 H 1.0000 0 1.008 -5.106737 0.595980 -3.635202 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493540790960 0.00000000 0.00000000 H 2 1 0 1.096700456912 113.20878373 0.00000000 H 2 1 3 1.106698101158 114.39261920 239.32246944 H 2 1 3 1.095156542979 110.79650259 120.04609726 C 1 2 3 1.492884864174 116.73261903 213.83919023 H 6 1 2 1.095483127069 111.10139594 28.82464560 H 6 1 2 1.107495253330 114.51534901 269.17401140 H 6 1 2 1.096572950527 113.09048455 148.51374318 C 1 2 3 1.383351928036 121.28336885 43.45505750 C 10 1 2 1.445079871645 123.35958216 355.09952473 H 11 10 1 1.084191961170 119.02971384 3.42648101 C 11 10 1 1.375631255227 122.78347417 184.19394826 H 13 11 10 1.088138597732 118.46253486 178.92618346 C 13 11 10 1.398432010374 122.21132291 358.13796591 H 15 13 11 1.083222155809 121.60600842 180.67660525 C 15 13 11 1.399407000986 116.75618071 358.37048636 H 17 15 13 1.087989122360 119.28566077 182.48226207 C 17 15 13 1.375449794861 122.23579503 1.66525114 H 19 17 15 1.084592909889 118.22469473 181.38210769 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.822383064755 0.00000000 0.00000000 H 2 1 0 2.072463514510 113.20878373 0.00000000 H 2 1 3 2.091356324118 114.39261920 239.32246944 H 2 1 3 2.069545940003 110.79650259 120.04609726 C 1 2 3 2.821143542765 116.73261903 213.83919023 H 6 1 2 2.070163094491 111.10139594 28.82464560 H 6 1 2 2.092862723411 114.51534901 269.17401140 H 6 1 2 2.072222562362 113.09048455 148.51374318 C 1 2 3 2.614156290820 121.28336885 43.45505750 C 10 1 2 2.730805199052 123.35958216 355.09952473 H 11 10 1 2.048825883210 119.02971384 3.42648101 C 11 10 1 2.599566333642 122.78347417 184.19394826 H 13 11 10 2.056283945463 118.46253486 178.92618346 C 13 11 10 2.642653516515 122.21132291 358.13796591 H 15 13 11 2.046993216676 121.60600842 180.67660525 C 15 13 11 2.644495981756 116.75618071 358.37048636 H 17 15 13 2.056001477946 119.28566077 182.48226207 C 17 15 13 2.599223423246 122.23579503 1.66525114 H 19 17 15 2.049583566482 118.22469473 181.38210769 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.592e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21652 ( 0.0 sec) 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 ... 21652 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1083 Average number of shells per batch ... 99.47 (69.56%) Average number of basis functions per batch ... 244.98 (71.01%) Average number of large shells per batch ... 79.16 (79.58%) Average number of large basis fcns per batch ... 192.80 (78.70%) Maximum spatial batch extension ... 17.35, 19.49, 16.80 au Average spatial batch extension ... 0.36, 0.36, 0.37 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8014 ( 0.0 sec) 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 ... 8014 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.83 (71.21%) Average number of basis functions per batch ... 252.39 (73.16%) Average number of large shells per batch ... 81.67 (80.20%) Average number of large basis fcns per batch ... 199.11 (78.89%) Maximum spatial batch extension ... 12.59, 13.44, 12.01 au Average spatial batch extension ... 0.45, 0.45, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10214 ( 0.0 sec) 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 ... 10214 Total number of batches ... 170 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 101.96 (71.30%) Average number of basis functions per batch ... 251.87 (73.01%) Average number of large shells per batch ... 81.13 (79.57%) Average number of large basis fcns per batch ... 198.70 (78.89%) Maximum spatial batch extension ... 13.56, 13.86, 12.62 au Average spatial batch extension ... 0.37, 0.37, 0.34 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18880 ( 0.0 sec) 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 ... 18880 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.54 (70.31%) Average number of basis functions per batch ... 248.38 (72.00%) Average number of large shells per batch ... 79.90 (79.47%) Average number of large basis fcns per batch ... 194.87 (78.46%) Maximum spatial batch extension ... 16.67, 12.34, 15.14 au Average spatial batch extension ... 0.35, 0.33, 0.32 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 = 0.312 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 601 GEPOL Volume ... 1134.5405 GEPOL Surface-area ... 623.9088 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 -348.9617605237 0.000000000000 0.00037428 0.00000673 0.0010115 0.001745961 1 -348.9617880710 -0.000027547309 0.00069994 0.00001250 0.0009146 0.001578199 2 -348.9618332672 -0.000045196252 0.00112037 0.00002003 0.0007305 0.001262678 3 -348.9618847827 -0.000051515475 0.00167491 0.00003000 0.0004383 0.000757365 *** 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 -348.96191382 -0.0000290360 0.000007 0.000007 0.000004 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84230 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84230 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.28 (65.93%) Average number of basis functions per batch ... 230.81 (66.90%) Average number of large shells per batch ... 73.25 (77.69%) Average number of large basis fcns per batch ... 176.66 (76.54%) Maximum spatial batch extension ... 17.90, 20.14, 14.56 au Average spatial batch extension ... 0.25, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000273872 Integrated number of electrons ... 66.000021282 Previous integrated no of electrons ... 65.999863796 Old exchange energy = -5.896545921 Eh New exchange energy = -5.896561494 Eh Exchange energy change after final integration = -0.000015573 Eh Total energy after final integration = -348.962203260 Eh Final COS-X integration done in = 4.185 sec Total Energy : -348.96220326 Eh -9495.74431 eV Last Energy change ... 3.1029e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 23 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962203260164 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000094559 0.000125964 0.000182142 2 C : 0.000032211 -0.000116037 0.000017589 3 H : -0.000197685 -0.000142108 -0.000026448 4 H : -0.000076188 -0.000145004 -0.000120773 5 H : -0.000048156 -0.000038035 -0.000106418 6 C : 0.000079542 -0.000000730 -0.000079844 7 H : -0.000092123 -0.000020680 -0.000203015 8 H : -0.000066254 -0.000125402 -0.000081496 9 H : -0.000215337 0.000043353 -0.000036524 10 C : 0.000105164 -0.000031523 -0.000014264 11 C : -0.000031917 -0.000259280 -0.000258966 12 H : -0.000107609 0.000040661 0.000087810 13 C : -0.000169655 0.000021383 0.000019125 14 H : -0.000017964 -0.000048610 0.000012556 15 C : 0.000247105 0.000273568 0.000370773 16 H : -0.000114098 -0.000054135 -0.000116186 17 C : -0.000117950 -0.000390916 -0.000504929 18 H : -0.000140274 0.000189058 0.000107976 19 C : -0.000334384 0.000236804 0.000149459 20 H : -0.000027051 0.000001436 -0.000062592 Difference to translation invariance: : -0.0013871817 -0.0004402337 -0.0006640270 Norm of the cartesian gradient ... 0.0012312046 RMS gradient ... 0.0001589478 MAX gradient ... 0.0005049292 ------- TIMINGS ------- Total SCF gradient time ... 8.437 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.7%) RI-J Coulomb gradient .... 0.789 sec ( 9.4%) COSX gradient .... 4.223 sec ( 50.1%) XC gradient .... 2.345 sec ( 27.8%) CPCM gradient .... 0.445 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.2%) Potential .... 0.433 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962203260 Eh Current gradient norm .... 0.001231205 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 .... 0.999864324 Lowest eigenvalues of augmented Hessian: -0.000002623 0.000821121 0.001510008 0.006698099 0.017027854 Length of the computed step .... 0.016474414 The final length of the internal step .... 0.016474414 Converting the step to cartesian space: Initial RMS(Int)= 0.0017083171 Transforming coordinates: Iter 0: RMS(Cart)= 0.0031446600 RMS(Int)= 0.0017082005 Iter 1: RMS(Cart)= 0.0000094730 RMS(Int)= 0.0000071846 Iter 2: RMS(Cart)= 0.0000000604 RMS(Int)= 0.0000000371 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000120068 0.0000050000 NO RMS gradient 0.0000829426 0.0001000000 YES MAX gradient 0.0002757605 0.0003000000 YES RMS step 0.0017083171 0.0020000000 YES MAX step 0.0077417023 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.06 Max(Dihed) 0.44 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4935 -0.000071 -0.0000 1.4935 2. B(H 2,C 1) 1.0967 0.000007 0.0001 1.0968 3. B(H 3,C 1) 1.1067 -0.000030 0.0001 1.1067 4. B(H 4,C 1) 1.0952 0.000002 -0.0000 1.0951 5. B(C 5,C 0) 1.4929 0.000135 -0.0003 1.4926 6. B(H 6,C 5) 1.0955 -0.000002 -0.0000 1.0955 7. B(H 7,C 5) 1.1075 -0.000027 0.0001 1.1076 8. B(H 8,C 5) 1.0966 0.000054 -0.0001 1.0965 9. B(C 9,C 0) 1.3834 0.000092 -0.0001 1.3833 10. B(C 10,C 9) 1.4451 -0.000057 0.0001 1.4452 11. B(H 11,C 10) 1.0842 0.000021 -0.0000 1.0842 12. B(C 12,C 10) 1.3756 0.000060 -0.0001 1.3755 13. B(H 13,C 12) 1.0881 -0.000006 0.0000 1.0882 14. B(C 14,C 12) 1.3984 -0.000154 0.0002 1.3987 15. B(H 15,C 14) 1.0832 0.000001 -0.0000 1.0832 16. B(C 16,C 14) 1.3994 0.000230 -0.0002 1.3992 17. B(H 17,C 16) 1.0880 -0.000039 0.0001 1.0881 18. B(C 18,C 16) 1.3754 -0.000075 0.0001 1.3756 19. B(C 18,C 9) 1.4459 0.000189 -0.0002 1.4457 20. B(H 19,C 18) 1.0846 0.000026 -0.0000 1.0846 21. A(C 5,C 0,C 9) 121.26 -0.000038 0.02 121.28 22. A(C 1,C 0,C 9) 121.28 0.000109 -0.06 121.23 23. A(C 1,C 0,C 5) 116.73 -0.000070 0.04 116.77 24. A(H 3,C 1,H 4) 105.65 -0.000038 0.02 105.67 25. A(H 2,C 1,H 3) 105.33 0.000150 -0.06 105.27 26. A(H 2,C 1,H 4) 106.87 0.000071 -0.05 106.83 27. A(C 0,C 1,H 4) 110.80 0.000074 0.01 110.80 28. A(C 0,C 1,H 3) 114.39 -0.000081 0.03 114.42 29. A(C 0,C 1,H 2) 113.21 -0.000159 0.04 113.25 30. A(H 7,C 5,H 8) 105.31 -0.000026 0.00 105.32 31. A(H 6,C 5,H 8) 106.49 0.000047 -0.02 106.47 32. A(C 0,C 5,H 8) 113.09 -0.000178 0.05 113.14 33. A(H 6,C 5,H 7) 105.70 -0.000153 0.03 105.73 34. A(C 0,C 5,H 7) 114.52 0.000165 -0.05 114.47 35. A(C 0,C 5,H 6) 111.10 0.000133 -0.01 111.09 36. A(C 10,C 9,C 18) 113.08 -0.000115 0.02 113.09 37. A(C 0,C 9,C 18) 123.56 0.000057 0.00 123.56 38. A(C 0,C 9,C 10) 123.36 0.000057 -0.02 123.34 39. A(H 11,C 10,C 12) 118.18 -0.000200 0.05 118.24 40. A(C 9,C 10,C 12) 122.78 0.000082 -0.01 122.77 41. A(C 9,C 10,H 11) 119.03 0.000118 -0.04 118.99 42. A(H 13,C 12,C 14) 119.32 0.000013 -0.00 119.32 43. A(C 10,C 12,C 14) 122.21 -0.000012 0.01 122.22 44. A(C 10,C 12,H 13) 118.46 -0.000001 -0.00 118.46 45. A(H 15,C 14,C 16) 121.60 -0.000195 0.05 121.64 46. A(C 12,C 14,C 16) 116.76 0.000065 -0.02 116.74 47. A(C 12,C 14,H 15) 121.61 0.000130 -0.03 121.58 48. A(H 17,C 16,C 18) 118.47 0.000276 -0.06 118.41 49. A(C 14,C 16,C 18) 122.24 -0.000137 0.02 122.26 50. A(C 14,C 16,H 17) 119.29 -0.000139 0.04 119.32 51. A(C 9,C 18,C 16) 122.72 0.000116 -0.02 122.70 52. A(C 16,C 18,H 19) 118.22 0.000007 -0.01 118.21 53. A(C 9,C 18,H 19) 119.05 -0.000123 0.03 119.08 54. D(H 4,C 1,C 0,C 9) 163.50 0.000028 0.39 163.89 55. D(H 4,C 1,C 0,C 5) -26.11 0.000030 0.28 -25.84 56. D(H 2,C 1,C 0,C 9) 43.46 -0.000008 0.42 43.88 57. D(H 2,C 1,C 0,C 5) -146.16 -0.000005 0.31 -145.85 58. D(H 3,C 1,C 0,C 5) 93.16 -0.000021 0.33 93.49 59. D(H 3,C 1,C 0,C 9) -77.22 -0.000023 0.44 -76.78 60. D(H 6,C 5,C 0,C 1) 28.82 -0.000017 0.07 28.90 61. D(H 8,C 5,C 0,C 1) 148.51 0.000015 0.07 148.58 62. D(H 8,C 5,C 0,C 9) -41.10 0.000033 -0.05 -41.15 63. D(H 7,C 5,C 0,C 1) -90.83 -0.000032 0.08 -90.75 64. D(H 7,C 5,C 0,C 9) 79.56 -0.000015 -0.04 79.52 65. D(H 6,C 5,C 0,C 9) -160.79 0.000000 -0.04 -160.83 66. D(C 18,C 9,C 0,C 1) 174.32 0.000006 -0.05 174.27 67. D(C 10,C 9,C 0,C 5) -174.85 -0.000001 0.09 -174.76 68. D(C 10,C 9,C 0,C 1) -4.90 -0.000001 -0.03 -4.93 69. D(C 18,C 9,C 0,C 5) 4.37 0.000006 0.07 4.45 70. D(C 12,C 10,C 9,C 18) 4.90 0.000001 -0.01 4.88 71. D(C 12,C 10,C 9,C 0) -175.81 0.000008 -0.03 -175.83 72. D(H 11,C 10,C 9,C 18) -175.87 -0.000006 0.00 -175.87 73. D(H 11,C 10,C 9,C 0) 3.43 0.000001 -0.01 3.41 74. D(C 14,C 12,C 10,H 11) 178.90 -0.000001 -0.00 178.90 75. D(C 14,C 12,C 10,C 9) -1.86 -0.000006 0.01 -1.85 76. D(H 13,C 12,C 10,H 11) -0.31 -0.000001 0.00 -0.31 77. D(H 13,C 12,C 10,C 9) 178.93 -0.000006 0.02 178.94 78. D(C 16,C 14,C 12,H 13) 177.58 -0.000003 -0.00 177.57 79. D(C 16,C 14,C 12,C 10) -1.63 -0.000003 -0.00 -1.63 80. D(H 15,C 14,C 12,H 13) -0.12 0.000010 -0.03 -0.15 81. D(H 15,C 14,C 12,C 10) -179.32 0.000010 -0.03 -179.35 82. D(C 18,C 16,C 14,C 12) 1.67 0.000003 -0.01 1.65 83. D(H 17,C 16,C 14,H 15) 0.18 -0.000004 0.02 0.20 84. D(H 17,C 16,C 14,C 12) -177.52 0.000000 -0.01 -177.52 85. D(C 18,C 16,C 14,H 15) 179.36 -0.000002 0.02 179.38 86. D(H 19,C 18,C 16,H 17) 0.57 -0.000003 -0.00 0.57 87. D(C 9,C 18,C 16,H 17) -179.02 0.000000 0.01 -179.02 88. D(C 9,C 18,C 16,C 14) 1.79 0.000001 0.01 1.80 89. D(H 19,C 18,C 9,C 10) 175.55 0.000003 0.01 175.56 90. D(H 19,C 18,C 9,C 0) -3.75 -0.000004 0.03 -3.72 91. D(H 19,C 18,C 16,C 14) -178.62 -0.000003 -0.00 -178.62 92. D(C 16,C 18,C 9,C 10) -4.86 0.000000 0.00 -4.86 93. D(C 16,C 18,C 9,C 0) 175.85 -0.000007 0.02 175.86 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 33 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.218392 0.658167 -0.805994 C 1.086977 1.074383 -0.211499 H 1.030756 1.263062 0.867490 H 1.514486 1.997709 -0.646930 H 1.846183 0.298975 -0.358575 C -0.162809 -0.320287 -1.931810 H 0.716562 -0.968149 -1.847883 H -0.101554 0.140219 -2.937249 H -1.035105 -0.983576 -1.969701 C -1.396368 1.301388 -0.471130 C -1.478574 2.334919 0.535617 H -0.568711 2.668336 1.021805 C -2.668737 2.908450 0.918492 H -2.651227 3.669145 1.696383 C -3.888614 2.557537 0.331108 H -4.818607 3.023358 0.633526 C -3.842292 1.611990 -0.699167 H -4.761501 1.338411 -1.213043 C -2.666791 1.021909 -1.101901 H -2.703350 0.313992 -1.922758 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.412701 1.243755 -1.523107 1 C 6.0000 0 12.011 2.054088 2.030290 -0.399675 2 H 1.0000 0 1.008 1.947846 2.386842 1.639318 3 H 1.0000 0 1.008 2.861963 3.775122 -1.222521 4 H 1.0000 0 1.008 3.488780 0.564981 -0.677609 5 C 6.0000 0 12.011 -0.307665 -0.605255 -3.650592 6 H 1.0000 0 1.008 1.354105 -1.829536 -3.491993 7 H 1.0000 0 1.008 -0.191909 0.264975 -5.550596 8 H 1.0000 0 1.008 -1.956065 -1.858688 -3.722195 9 C 6.0000 0 12.011 -2.638754 2.459267 -0.890307 10 C 6.0000 0 12.011 -2.794100 4.412357 1.012170 11 H 1.0000 0 1.008 -1.074707 5.042425 1.930931 12 C 6.0000 0 12.011 -5.043182 5.496174 1.735698 13 H 1.0000 0 1.008 -5.010094 6.933680 3.205699 14 C 6.0000 0 12.011 -7.348416 4.833045 0.625703 15 H 1.0000 0 1.008 -9.105847 5.713319 1.197191 16 C 6.0000 0 12.011 -7.260879 3.046220 -1.321235 17 H 1.0000 0 1.008 -8.997933 2.529231 -2.292319 18 C 6.0000 0 12.011 -5.039504 1.931129 -2.082290 19 H 1.0000 0 1.008 -5.108591 0.593359 -3.633487 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493535366280 0.00000000 0.00000000 H 2 1 0 1.096802966781 113.24848306 0.00000000 H 2 1 3 1.106749485438 114.42473847 239.34498441 H 2 1 3 1.095117982738 110.80216501 120.01460362 C 1 2 3 1.492623032239 116.76688302 214.14795242 H 6 1 2 1.095473266996 111.08699862 28.89948529 H 6 1 2 1.107576144631 114.46925238 269.25327988 H 6 1 2 1.096488697091 113.14013753 148.58409998 C 1 2 3 1.383291335450 121.22134192 43.87602243 C 10 1 2 1.445158704241 123.34152037 355.06959615 H 11 10 1 1.084157553402 118.98658845 3.41391469 C 11 10 1 1.375506452842 122.77385620 184.16603557 H 13 11 10 1.088153519197 118.46015636 178.94336897 C 13 11 10 1.398663731379 122.21805717 358.15206473 H 15 13 11 1.083204752940 121.57866234 180.64768604 C 15 13 11 1.399168203069 116.73810463 358.37021565 H 17 15 13 1.088052916558 119.32222179 182.47520028 C 17 15 13 1.375570081836 122.26069352 1.65484513 H 19 17 15 1.084569418371 118.21482711 181.38111783 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.822372813594 0.00000000 0.00000000 H 2 1 0 2.072657230089 113.24848306 0.00000000 H 2 1 3 2.091453426337 114.42473847 239.34498441 H 2 1 3 2.069473071706 110.80216501 120.01460362 C 1 2 3 2.820648752116 116.76688302 214.14795242 H 6 1 2 2.070144461654 111.08699862 28.89948529 H 6 1 2 2.093015585816 114.46925238 269.25327988 H 6 1 2 2.072063346443 113.14013753 148.58409998 C 1 2 3 2.614041787427 121.22134192 43.87602243 C 10 1 2 2.730954171067 123.34152037 355.06959615 H 11 10 1 2.048760861953 118.98658845 3.41391469 C 11 10 1 2.599330491313 122.77385620 184.16603557 H 13 11 10 2.056312142944 118.46015636 178.94336897 C 13 11 10 2.643091405755 122.21805717 358.15206473 H 15 13 11 2.046960330018 121.57866234 180.64768604 C 15 13 11 2.644044719091 116.73810463 358.37021565 H 17 15 13 2.056122031509 119.32222179 182.47520028 C 17 15 13 2.599450732686 122.26069352 1.65484513 H 19 17 15 2.049539173947 118.21482711 181.38111783 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.590e-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 ... 0.011 sec Total time needed ... 0.029 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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21650 ( 0.0 sec) 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 ... 21650 Total number of batches ... 347 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 99.07 (69.28%) Average number of basis functions per batch ... 244.18 (70.78%) Average number of large shells per batch ... 78.84 (79.59%) Average number of large basis fcns per batch ... 191.82 (78.56%) Maximum spatial batch extension ... 17.35, 19.49, 16.80 au Average spatial batch extension ... 0.37, 0.37, 0.37 au Time for grid setup = 0.087 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8015 ( 0.0 sec) 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 ... 8015 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.83 (71.21%) Average number of basis functions per batch ... 252.39 (73.16%) Average number of large shells per batch ... 81.61 (80.14%) Average number of large basis fcns per batch ... 199.06 (78.87%) Maximum spatial batch extension ... 12.77, 13.45, 12.02 au Average spatial batch extension ... 0.53, 0.45, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10215 ( 0.0 sec) 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 ... 10215 Total number of batches ... 170 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.13 (71.42%) Average number of basis functions per batch ... 252.74 (73.26%) Average number of large shells per batch ... 81.65 (79.95%) Average number of large basis fcns per batch ... 200.35 (79.27%) Maximum spatial batch extension ... 13.56, 13.86, 12.62 au Average spatial batch extension ... 0.39, 0.38, 0.35 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18880 ( 0.0 sec) 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 ... 18880 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.69 (70.41%) Average number of basis functions per batch ... 248.74 (72.10%) Average number of large shells per batch ... 80.15 (79.60%) Average number of large basis fcns per batch ... 195.59 (78.63%) Maximum spatial batch extension ... 16.67, 12.34, 15.20 au Average spatial batch extension ... 0.35, 0.33, 0.33 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) Time for X-Grid setup = 0.331 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 600 GEPOL Volume ... 1134.4834 GEPOL Surface-area ... 623.7938 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 -348.96190351 -348.9619035059 0.000263 0.000263 0.000098 0.000002 *** Restarting incremental Fock matrix formation *** 1 -348.96190538 -0.0000018728 0.000237 0.000417 0.000886 0.000018 2 -348.96191389 -0.0000085114 0.000016 0.000056 0.000092 0.000002 3 -348.96191392 -0.0000000309 0.000018 0.000037 0.000025 0.000001 4 -348.96191394 -0.0000000156 0.000008 0.000015 0.000013 0.000000 **** 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84236 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84236 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.23 (65.90%) Average number of basis functions per batch ... 230.81 (66.90%) Average number of large shells per batch ... 73.34 (77.82%) Average number of large basis fcns per batch ... 176.95 (76.67%) Maximum spatial batch extension ... 17.90, 20.14, 14.55 au Average spatial batch extension ... 0.25, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000273585 Integrated number of electrons ... 66.000027952 Previous integrated no of electrons ... 65.999924036 Old exchange energy = -5.896567632 Eh New exchange energy = -5.896583034 Eh Exchange energy change after final integration = -0.000015402 Eh Total energy after final integration = -348.962202933 Eh Final COS-X integration done in = 4.204 sec Total Energy : -348.96220293 Eh -9495.74430 eV Last Energy change ... -8.0018e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 23 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962202932537 ------------------------- -------------------- ************************************************************ * 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 ... 20 Basis set dimensions ... 345 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000112684 -0.000042004 0.000018569 2 C : -0.000111357 -0.000061738 -0.000068112 3 H : -0.000116563 -0.000129053 -0.000038298 4 H : -0.000046908 -0.000104729 -0.000055699 5 H : -0.000049659 -0.000045849 -0.000062296 6 C : -0.000041690 0.000014555 0.000027991 7 H : -0.000104398 -0.000031360 -0.000146066 8 H : -0.000080891 -0.000044479 -0.000081450 9 H : -0.000144247 0.000022361 -0.000077318 10 C : 0.000092397 -0.000024403 -0.000023743 11 C : -0.000082594 -0.000126894 -0.000121602 12 H : -0.000071296 -0.000012601 0.000032734 13 C : -0.000027399 -0.000025580 -0.000005404 14 H : -0.000007859 -0.000041936 0.000011918 15 C : 0.000019087 0.000158453 0.000185215 16 H : -0.000084812 -0.000030556 -0.000072818 17 C : -0.000054741 -0.000181966 -0.000245851 18 H : -0.000116220 0.000127336 0.000043670 19 C : -0.000192791 0.000130887 0.000055822 20 H : -0.000054441 0.000014907 -0.000056875 Difference to translation invariance: : -0.0013890660 -0.0004346511 -0.0006796122 Norm of the cartesian gradient ... 0.0007020097 RMS gradient ... 0.0000906291 MAX gradient ... 0.0002458510 ------- TIMINGS ------- Total SCF gradient time ... 8.529 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.141 sec ( 1.7%) RI-J Coulomb gradient .... 0.790 sec ( 9.3%) COSX gradient .... 4.275 sec ( 50.1%) XC gradient .... 2.363 sec ( 27.7%) CPCM gradient .... 0.445 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.433 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.962202933 Eh Current gradient norm .... 0.000702010 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 .... 0.999974946 Lowest eigenvalues of augmented Hessian: -0.000000846 0.000877932 0.001657255 0.006822583 0.017044111 Length of the computed step .... 0.007078853 The final length of the internal step .... 0.007078853 Converting the step to cartesian space: Initial RMS(Int)= 0.0007340429 Transforming coordinates: Iter 0: RMS(Cart)= 0.0012550346 RMS(Int)= 0.0007339885 Iter 1: RMS(Cart)= 0.0000015794 RMS(Int)= 0.0000012236 Iter 2: RMS(Cart)= 0.0000000041 RMS(Int)= 0.0000000025 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000003276 0.0000050000 YES RMS gradient 0.0000391782 0.0001000000 YES MAX gradient 0.0001390875 0.0003000000 YES RMS step 0.0007340429 0.0020000000 YES MAX step 0.0028160314 0.0040000000 YES ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.05 Max(Dihed) 0.16 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4935 -0.000067 0.0000 1.4935 2. B(H 2,C 1) 1.0968 -0.000004 -0.0000 1.0968 3. B(H 3,C 1) 1.1067 -0.000013 0.0000 1.1068 4. B(H 4,C 1) 1.0951 0.000001 0.0000 1.0952 5. B(C 5,C 0) 1.4926 -0.000006 -0.0001 1.4926 6. B(H 6,C 5) 1.0955 -0.000001 0.0000 1.0955 7. B(H 7,C 5) 1.1076 0.000005 -0.0000 1.1076 8. B(H 8,C 5) 1.0965 0.000011 -0.0000 1.0965 9. B(C 9,C 0) 1.3833 -0.000010 0.0000 1.3833 10. B(C 10,C 9) 1.4452 -0.000029 0.0001 1.4452 11. B(H 11,C 10) 1.0842 0.000010 -0.0000 1.0841 12. B(C 12,C 10) 1.3755 -0.000003 -0.0001 1.3754 13. B(H 13,C 12) 1.0882 -0.000002 0.0000 1.0882 14. B(C 14,C 12) 1.3987 -0.000022 0.0001 1.3988 15. B(H 15,C 14) 1.0832 -0.000002 -0.0000 1.0832 16. B(C 16,C 14) 1.3992 0.000105 -0.0002 1.3990 17. B(H 17,C 16) 1.0881 -0.000013 0.0000 1.0881 18. B(C 18,C 16) 1.3756 -0.000031 0.0001 1.3757 19. B(C 18,C 9) 1.4457 0.000077 -0.0001 1.4455 20. B(H 19,C 18) 1.0846 0.000013 -0.0000 1.0845 21. A(C 5,C 0,C 9) 121.27 0.000017 0.00 121.28 22. A(C 1,C 0,C 9) 121.22 -0.000018 0.01 121.24 23. A(C 1,C 0,C 5) 116.77 -0.000000 -0.01 116.76 24. A(H 3,C 1,H 4) 105.67 -0.000044 0.01 105.67 25. A(H 2,C 1,H 3) 105.27 0.000058 -0.02 105.25 26. A(H 2,C 1,H 4) 106.83 0.000006 -0.01 106.81 27. A(C 0,C 1,H 4) 110.80 0.000068 -0.01 110.79 28. A(C 0,C 1,H 3) 114.42 -0.000006 0.01 114.44 29. A(C 0,C 1,H 2) 113.25 -0.000080 0.02 113.27 30. A(H 7,C 5,H 8) 105.32 -0.000021 0.01 105.33 31. A(H 6,C 5,H 8) 106.47 0.000009 -0.01 106.46 32. A(C 0,C 5,H 8) 113.14 -0.000051 0.03 113.17 33. A(H 6,C 5,H 7) 105.73 -0.000073 0.03 105.76 34. A(C 0,C 5,H 7) 114.47 0.000055 -0.02 114.44 35. A(C 0,C 5,H 6) 111.09 0.000073 -0.03 111.06 36. A(C 10,C 9,C 18) 113.09 -0.000066 0.01 113.10 37. A(C 0,C 9,C 18) 123.56 0.000025 -0.01 123.55 38. A(C 0,C 9,C 10) 123.34 0.000040 0.00 123.34 39. A(H 11,C 10,C 12) 118.24 -0.000099 0.03 118.27 40. A(C 9,C 10,C 12) 122.77 0.000051 -0.01 122.76 41. A(C 9,C 10,H 11) 118.99 0.000048 -0.02 118.96 42. A(H 13,C 12,C 14) 119.32 0.000013 -0.01 119.31 43. A(C 10,C 12,C 14) 122.22 0.000006 0.00 122.22 44. A(C 10,C 12,H 13) 118.46 -0.000019 0.00 118.46 45. A(H 15,C 14,C 16) 121.64 -0.000103 0.04 121.68 46. A(C 12,C 14,C 16) 116.74 -0.000006 -0.01 116.73 47. A(C 12,C 14,H 15) 121.58 0.000108 -0.03 121.55 48. A(H 17,C 16,C 18) 118.41 0.000139 -0.05 118.36 49. A(C 14,C 16,C 18) 122.26 -0.000047 0.02 122.28 50. A(C 14,C 16,H 17) 119.32 -0.000092 0.03 119.36 51. A(C 9,C 18,C 16) 122.70 0.000061 -0.01 122.69 52. A(C 16,C 18,H 19) 118.21 0.000006 -0.01 118.21 53. A(C 9,C 18,H 19) 119.08 -0.000068 0.02 119.10 54. D(H 4,C 1,C 0,C 9) 163.89 0.000011 -0.16 163.73 55. D(H 4,C 1,C 0,C 5) -25.84 0.000006 -0.16 -26.00 56. D(H 2,C 1,C 0,C 9) 43.88 0.000009 -0.15 43.72 57. D(H 2,C 1,C 0,C 5) -145.85 0.000005 -0.15 -146.00 58. D(H 3,C 1,C 0,C 5) 93.49 -0.000005 -0.15 93.34 59. D(H 3,C 1,C 0,C 9) -76.78 -0.000001 -0.15 -76.93 60. D(H 6,C 5,C 0,C 1) 28.90 -0.000006 -0.01 28.89 61. D(H 8,C 5,C 0,C 1) 148.58 0.000023 -0.03 148.56 62. D(H 8,C 5,C 0,C 9) -41.15 0.000014 -0.02 -41.17 63. D(H 7,C 5,C 0,C 1) -90.75 -0.000004 -0.01 -90.75 64. D(H 7,C 5,C 0,C 9) 79.52 -0.000012 -0.00 79.52 65. D(H 6,C 5,C 0,C 9) -160.83 -0.000014 -0.00 -160.84 66. D(C 18,C 9,C 0,C 1) 174.28 -0.000002 -0.01 174.27 67. D(C 10,C 9,C 0,C 5) -174.76 0.000004 -0.01 -174.77 68. D(C 10,C 9,C 0,C 1) -4.93 -0.000003 -0.01 -4.94 69. D(C 18,C 9,C 0,C 5) 4.44 0.000005 -0.01 4.43 70. D(C 12,C 10,C 9,C 18) 4.88 0.000001 -0.00 4.88 71. D(C 12,C 10,C 9,C 0) -175.83 0.000002 -0.00 -175.84 72. D(H 11,C 10,C 9,C 18) -175.87 -0.000000 0.00 -175.86 73. D(H 11,C 10,C 9,C 0) 3.41 0.000001 0.00 3.42 74. D(C 14,C 12,C 10,H 11) 178.90 -0.000001 -0.00 178.89 75. D(C 14,C 12,C 10,C 9) -1.85 -0.000002 0.00 -1.85 76. D(H 13,C 12,C 10,H 11) -0.31 -0.000001 -0.00 -0.31 77. D(H 13,C 12,C 10,C 9) 178.94 -0.000001 0.00 178.95 78. D(C 16,C 14,C 12,H 13) 177.57 -0.000003 -0.00 177.57 79. D(C 16,C 14,C 12,C 10) -1.63 -0.000002 0.00 -1.63 80. D(H 15,C 14,C 12,H 13) -0.15 0.000005 -0.02 -0.17 81. D(H 15,C 14,C 12,C 10) -179.35 0.000006 -0.02 -179.37 82. D(C 18,C 16,C 14,C 12) 1.65 0.000001 -0.00 1.65 83. D(H 17,C 16,C 14,H 15) 0.20 -0.000001 0.01 0.21 84. D(H 17,C 16,C 14,C 12) -177.52 0.000002 -0.00 -177.53 85. D(C 18,C 16,C 14,H 15) 179.38 -0.000002 0.01 179.39 86. D(H 19,C 18,C 16,H 17) 0.57 -0.000002 0.00 0.57 87. D(C 9,C 18,C 16,H 17) -179.02 0.000000 0.00 -179.02 88. D(C 9,C 18,C 16,C 14) 1.80 0.000003 -0.00 1.79 89. D(H 19,C 18,C 9,C 10) 175.56 -0.000001 0.00 175.56 90. D(H 19,C 18,C 9,C 0) -3.72 -0.000002 0.00 -3.72 91. D(H 19,C 18,C 16,C 14) -178.62 0.000001 0.00 -178.62 92. D(C 16,C 18,C 9,C 10) -4.86 -0.000003 0.00 -4.85 93. D(C 16,C 18,C 9,C 0) 175.86 -0.000004 0.00 175.87 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 33 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.218520 0.658324 -0.806017 C 1.087042 1.074309 -0.211748 H 1.030926 1.265592 0.866759 H 1.516096 1.996143 -0.648906 H 1.845245 0.297460 -0.356638 C -0.163043 -0.320021 -1.931839 H 0.716532 -0.967574 -1.847598 H -0.101930 0.140975 -2.937058 H -1.034913 -0.983806 -1.969902 C -1.396481 1.301518 -0.471013 C -1.478723 2.334929 0.535977 H -0.568656 2.667997 1.021959 C -2.668941 2.908273 0.918714 H -2.651664 3.668888 1.696701 C -3.888849 2.557380 0.331068 H -4.818623 3.023275 0.634025 C -3.842191 1.612092 -0.699151 H -4.760965 1.337996 -1.213621 C -2.666646 1.021969 -1.101992 H -2.703365 0.314222 -1.922943 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.412943 1.244052 -1.523151 1 C 6.0000 0 12.011 2.054211 2.030149 -0.400146 2 H 1.0000 0 1.008 1.948167 2.391622 1.637938 3 H 1.0000 0 1.008 2.865006 3.772163 -1.226254 4 H 1.0000 0 1.008 3.487007 0.562118 -0.673948 5 C 6.0000 0 12.011 -0.308106 -0.604752 -3.650647 6 H 1.0000 0 1.008 1.354050 -1.828450 -3.491453 7 H 1.0000 0 1.008 -0.192620 0.266404 -5.550235 8 H 1.0000 0 1.008 -1.955702 -1.859125 -3.722576 9 C 6.0000 0 12.011 -2.638967 2.459513 -0.890086 10 C 6.0000 0 12.011 -2.794381 4.412376 1.012851 11 H 1.0000 0 1.008 -1.074604 5.041783 1.931223 12 C 6.0000 0 12.011 -5.043568 5.495839 1.736118 13 H 1.0000 0 1.008 -5.010919 6.933194 3.206300 14 C 6.0000 0 12.011 -7.348860 4.832747 0.625629 15 H 1.0000 0 1.008 -9.105878 5.713162 1.198134 16 C 6.0000 0 12.011 -7.260689 3.046413 -1.321204 17 H 1.0000 0 1.008 -8.996919 2.528446 -2.293411 18 C 6.0000 0 12.011 -5.039230 1.931242 -2.082463 19 H 1.0000 0 1.008 -5.108619 0.593793 -3.633835 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.493549294979 0.00000000 0.00000000 H 2 1 0 1.096775815490 113.27304607 0.00000000 H 2 1 3 1.106784537461 114.43654194 239.34468758 H 2 1 3 1.095152425869 110.79193524 120.00664807 C 1 2 3 1.492552213339 116.75656254 213.99566218 H 6 1 2 1.095478788429 111.05755513 28.89278122 H 6 1 2 1.107572453505 114.44448164 269.24839425 H 6 1 2 1.096457080360 113.16956961 148.55883847 C 1 2 3 1.383300161686 121.23250721 43.72217408 C 10 1 2 1.445244189093 123.34445410 355.06122050 H 11 10 1 1.084128023162 118.96303724 3.41632383 C 11 10 1 1.375438751078 122.76452480 184.16248191 H 13 11 10 1.088162650333 118.46214882 178.94652029 C 13 11 10 1.398795551859 122.22216703 358.15291559 H 15 13 11 1.083199485184 121.54661937 180.63193497 C 15 13 11 1.398962880715 116.73029896 358.37246308 H 17 15 13 1.088096070541 119.35642816 182.47095422 C 17 15 13 1.375657020891 122.27681537 1.65310077 H 19 17 15 1.084534817364 118.20805135 181.38139626 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.822399135022 0.00000000 0.00000000 H 2 1 0 2.072605921584 113.27304607 0.00000000 H 2 1 3 2.091519665060 114.43654194 239.34468758 H 2 1 3 2.069538159792 110.79193524 120.00664807 C 1 2 3 2.820514923788 116.75656254 213.99566218 H 6 1 2 2.070154895650 111.05755513 28.89278122 H 6 1 2 2.093008610599 114.44448164 269.24839425 H 6 1 2 2.072003599479 113.16956961 148.55883847 C 1 2 3 2.614058466595 121.23250721 43.72217408 C 10 1 2 2.731115714027 123.34445410 355.06122050 H 11 10 1 2.048705057886 118.96303724 3.41632383 C 11 10 1 2.599202553521 122.76452480 184.16248191 H 13 11 10 2.056329398291 118.46214882 178.94652029 C 13 11 10 2.643340510361 122.22216703 358.15291559 H 15 13 11 2.046950375402 121.54661937 180.63193497 C 15 13 11 2.643656716073 116.73029896 358.37246308 H 17 15 13 2.056203580719 119.35642816 182.47095422 C 17 15 13 2.599615023690 122.27681537 1.65310077 H 19 17 15 2.049473787520 118.20805135 181.38139626 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11H basis set group => 2 Atom 12C basis set group => 1 Atom 13H basis set group => 2 Atom 14C basis set group => 1 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11H basis set group => 2 Atom 12C basis set group => 1 Atom 13H basis set group => 2 Atom 14C basis set group => 1 Atom 15H basis set group => 2 Atom 16C basis set group => 1 Atom 17H basis set group => 2 Atom 18C basis set group => 1 Atom 19H basis set group => 2 ************************************************************ * 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 ... 246 # of primitive gaussian functions ... 502 # of contracted shells ... 143 # of contracted basis functions ... 345 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 304 # of primitive gaussian functions ... 806 # of contracted shells ... 190 # of contracted aux-basis functions ... 562 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.002 sec) 9255 of 10296 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.025 sec) Shell pair data done in ( 0.028 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.346 sec ( 0.006 min) One electron matrix time ... 0.066 sec ( 0.001 min) = 19.1% Schwartz matrix evaluation time ... 0.215 sec ( 0.004 min) = 62.1% Two index repulsion integral time ... 0.009 sec ( 0.000 min) = 2.5% Cholesky decomposition of V ... 0.006 sec ( 0.000 min) = 1.7% 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 .... 562 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... iPrPhide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 66 Basis Dimension Dim .... 345 Nuclear Repulsion ENuc .... 409.5409954163 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.589e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: iPrPhide.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) ... 23638 ( 0.0 sec) # of grid points (after weights+screening) ... 21650 ( 0.0 sec) 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 ... 21650 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 99.38 (69.49%) Average number of basis functions per batch ... 244.80 (70.96%) Average number of large shells per batch ... 79.16 (79.65%) Average number of large basis fcns per batch ... 192.80 (78.76%) Maximum spatial batch extension ... 17.36, 19.49, 16.80 au Average spatial batch extension ... 0.36, 0.36, 0.37 au Time for grid setup = 0.087 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) ... 8740 ( 0.0 sec) # of grid points (after weights+screening) ... 8015 ( 0.0 sec) 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 ... 8015 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.83 (71.21%) Average number of basis functions per batch ... 252.39 (73.16%) Average number of large shells per batch ... 81.61 (80.14%) Average number of large basis fcns per batch ... 199.06 (78.87%) Maximum spatial batch extension ... 12.77, 13.45, 12.02 au Average spatial batch extension ... 0.53, 0.45, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10214 ( 0.0 sec) 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 ... 10214 Total number of batches ... 170 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 101.91 (71.27%) Average number of basis functions per batch ... 252.00 (73.04%) Average number of large shells per batch ... 81.13 (79.61%) Average number of large basis fcns per batch ... 198.70 (78.85%) Maximum spatial batch extension ... 13.56, 13.86, 12.62 au Average spatial batch extension ... 0.37, 0.38, 0.35 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) ... 20560 ( 0.0 sec) # of grid points (after weights+screening) ... 18881 ( 0.0 sec) 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 ... 18881 Total number of batches ... 304 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.64 (70.38%) Average number of basis functions per batch ... 248.69 (72.08%) Average number of large shells per batch ... 80.13 (79.62%) Average number of large basis fcns per batch ... 195.41 (78.58%) Maximum spatial batch extension ... 16.67, 12.34, 15.20 au Average spatial batch extension ... 0.35, 0.33, 0.33 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) Time for X-Grid setup = 0.317 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 600 GEPOL Volume ... 1134.2247 GEPOL Surface-area ... 623.6709 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 -348.96191149 -348.9619114914 0.000099 0.000099 0.000040 0.000001 *** Restarting incremental Fock matrix formation *** 1 -348.96191178 -0.0000002894 0.000090 0.000131 0.000363 0.000009 2 -348.96191308 -0.0000012980 0.000009 0.000040 0.000024 0.000001 3 -348.96191307 0.0000000060 0.000020 0.000037 0.000009 0.000000 4 -348.96191308 -0.0000000100 0.000003 0.000010 0.000005 0.000000 5 -348.96191308 0.0000000024 0.000003 0.000006 0.000002 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) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84237 ( 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 ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 84237 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4212 Average number of shells per batch ... 94.50 (66.08%) Average number of basis functions per batch ... 231.50 (67.10%) Average number of large shells per batch ... 73.59 (77.88%) Average number of large basis fcns per batch ... 177.56 (76.70%) Maximum spatial batch extension ... 17.90, 20.14, 14.55 au Average spatial batch extension ... 0.25, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000273724 Integrated number of electrons ... 66.000027236 Previous integrated no of electrons ... 65.999907042 Old exchange energy = -5.896578354 Eh New exchange energy = -5.896593755 Eh Exchange energy change after final integration = -0.000015401 Eh Total energy after final integration = -348.962202208 Eh Final COS-X integration done in = 4.215 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -348.96220221 Eh -9495.74428 eV Components: Nuclear Repulsion : 409.54099542 Eh 11144.17704 eV Electronic Energy : -758.50319762 Eh -20639.92132 eV One Electron Energy: -1294.12126951 Eh -35214.83003 eV Two Electron Energy: 535.61807189 Eh 14574.90871 eV CPCM Dielectric : -0.08346191 Eh -2.27111 eV Virial components: Potential Energy : -696.29661237 Eh -18947.19408 eV Kinetic Energy : 347.33441017 Eh 9451.44980 eV Virial Ratio : 2.00468653 DFT components: N(Alpha) : 33.000013617770 electrons N(Beta) : 33.000013617770 electrons N(Total) : 66.000027235539 electrons E(X) : -44.001821279291 Eh E(C) : -2.553372175376 Eh E(XC) : -46.555193454668 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.95610000 Charge-correction : -0.00612994 Eh -0.16680 eV Free-energy (cav+disp) : 0.00398765 Eh 0.10851 eV Corrected G(solv) : -348.96434450 Eh -9495.80257 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.3618e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.4304e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 6.0820e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7319e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (iPrPhide.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhide.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 -10.001153 -272.1452 1 1.0000 -10.001009 -272.1413 2 1.0000 -9.997246 -272.0389 3 1.0000 -9.995747 -271.9981 4 1.0000 -9.995725 -271.9975 5 1.0000 -9.986584 -271.7488 6 1.0000 -9.986149 -271.7369 7 1.0000 -9.980859 -271.5930 8 1.0000 -9.964698 -271.1532 9 1.0000 -0.785304 -21.3692 10 1.0000 -0.730229 -19.8705 11 1.0000 -0.680543 -18.5185 12 1.0000 -0.660921 -17.9846 13 1.0000 -0.634084 -17.2543 14 1.0000 -0.563568 -15.3355 15 1.0000 -0.533211 -14.5094 16 1.0000 -0.490202 -13.3391 17 1.0000 -0.448960 -12.2168 18 1.0000 -0.398656 -10.8480 19 1.0000 -0.397290 -10.8108 20 1.0000 -0.385131 -10.4799 21 1.0000 -0.376255 -10.2384 22 1.0000 -0.361015 -9.8237 23 1.0000 -0.338877 -9.2213 24 1.0000 -0.331478 -9.0200 25 1.0000 -0.321373 -8.7450 26 1.0000 -0.316418 -8.6102 27 1.0000 -0.308365 -8.3910 28 1.0000 -0.289996 -7.8912 29 1.0000 -0.263145 -7.1605 30 1.0000 -0.221967 -6.0400 31 1.0000 -0.214789 -5.8447 32 1.0000 -0.096996 -2.6394 33 0.0000 0.011315 0.3079 34 0.0000 0.038379 1.0444 35 0.0000 0.045695 1.2434 36 0.0000 0.067425 1.8347 37 0.0000 0.071795 1.9536 38 0.0000 0.092756 2.5240 39 0.0000 0.093837 2.5534 40 0.0000 0.111202 3.0260 41 0.0000 0.125101 3.4042 42 0.0000 0.129340 3.5195 43 0.0000 0.137610 3.7446 44 0.0000 0.147855 4.0233 45 0.0000 0.149654 4.0723 46 0.0000 0.158074 4.3014 47 0.0000 0.159729 4.3465 48 0.0000 0.166290 4.5250 49 0.0000 0.185777 5.0552 50 0.0000 0.207651 5.6505 51 0.0000 0.216025 5.8783 52 0.0000 0.219012 5.9596 53 0.0000 0.219329 5.9683 54 0.0000 0.230679 6.2771 55 0.0000 0.246440 6.7060 56 0.0000 0.257473 7.0062 57 0.0000 0.264298 7.1919 58 0.0000 0.268106 7.2955 59 0.0000 0.285052 7.7567 60 0.0000 0.296822 8.0769 61 0.0000 0.304218 8.2782 62 0.0000 0.312750 8.5104 63 0.0000 0.320304 8.7159 64 0.0000 0.331077 9.0091 65 0.0000 0.339480 9.2377 66 0.0000 0.352780 9.5996 67 0.0000 0.361655 9.8411 68 0.0000 0.376261 10.2386 69 0.0000 0.381168 10.3721 70 0.0000 0.387527 10.5451 71 0.0000 0.401004 10.9119 72 0.0000 0.410130 11.1602 73 0.0000 0.413669 11.2565 74 0.0000 0.421842 11.4789 75 0.0000 0.425087 11.5672 76 0.0000 0.434606 11.8262 77 0.0000 0.438096 11.9212 78 0.0000 0.450783 12.2664 79 0.0000 0.452806 12.3215 80 0.0000 0.466680 12.6990 81 0.0000 0.471810 12.8386 82 0.0000 0.482183 13.1209 83 0.0000 0.483411 13.1543 84 0.0000 0.489002 13.3064 85 0.0000 0.499148 13.5825 86 0.0000 0.516367 14.0511 87 0.0000 0.518326 14.1044 88 0.0000 0.532587 14.4924 89 0.0000 0.550333 14.9753 90 0.0000 0.564828 15.3697 91 0.0000 0.570064 15.5122 92 0.0000 0.610965 16.6252 93 0.0000 0.628292 17.0967 94 0.0000 0.634967 17.2783 95 0.0000 0.641612 17.4592 96 0.0000 0.647029 17.6066 97 0.0000 0.681820 18.5533 98 0.0000 0.695034 18.9128 99 0.0000 0.708496 19.2792 100 0.0000 0.713230 19.4080 101 0.0000 0.737305 20.0631 102 0.0000 0.739059 20.1108 103 0.0000 0.745706 20.2917 104 0.0000 0.766693 20.8628 105 0.0000 0.787437 21.4272 106 0.0000 0.795966 21.6593 107 0.0000 0.806623 21.9493 108 0.0000 0.831985 22.6395 109 0.0000 0.852832 23.2067 110 0.0000 0.862904 23.4808 111 0.0000 0.874746 23.8031 112 0.0000 0.884526 24.0692 113 0.0000 0.887563 24.1518 114 0.0000 0.919644 25.0248 115 0.0000 0.928688 25.2709 116 0.0000 0.962391 26.1880 117 0.0000 0.974639 26.5213 118 0.0000 0.983466 26.7615 119 0.0000 1.008495 27.4425 120 0.0000 1.017395 27.6847 121 0.0000 1.027131 27.9496 122 0.0000 1.029810 28.0226 123 0.0000 1.055890 28.7322 124 0.0000 1.058897 28.8141 125 0.0000 1.095354 29.8061 126 0.0000 1.106137 30.0995 127 0.0000 1.136019 30.9126 128 0.0000 1.176547 32.0155 129 0.0000 1.184178 32.2231 130 0.0000 1.198629 32.6164 131 0.0000 1.230199 33.4754 132 0.0000 1.234451 33.5911 133 0.0000 1.242574 33.8122 134 0.0000 1.252173 34.0734 135 0.0000 1.264018 34.3957 136 0.0000 1.276494 34.7352 137 0.0000 1.291476 35.1429 138 0.0000 1.335061 36.3288 139 0.0000 1.345790 36.6208 140 0.0000 1.348775 36.7020 141 0.0000 1.387684 37.7608 142 0.0000 1.410792 38.3896 143 0.0000 1.432237 38.9732 144 0.0000 1.441230 39.2179 145 0.0000 1.456654 39.6376 146 0.0000 1.485623 40.4259 147 0.0000 1.506597 40.9966 148 0.0000 1.511108 41.1193 149 0.0000 1.520445 41.3734 150 0.0000 1.526776 41.5457 151 0.0000 1.552842 42.2550 152 0.0000 1.555393 42.3244 153 0.0000 1.565297 42.5939 154 0.0000 1.571074 42.7511 155 0.0000 1.590039 43.2672 156 0.0000 1.598677 43.5022 157 0.0000 1.615735 43.9664 158 0.0000 1.620392 44.0931 159 0.0000 1.655066 45.0366 160 0.0000 1.655765 45.0557 161 0.0000 1.664219 45.2857 162 0.0000 1.683774 45.8178 163 0.0000 1.697261 46.1848 164 0.0000 1.697995 46.2048 165 0.0000 1.714536 46.6549 166 0.0000 1.726976 46.9934 167 0.0000 1.735817 47.2340 168 0.0000 1.771872 48.2151 169 0.0000 1.794580 48.8330 170 0.0000 1.839567 50.0572 171 0.0000 1.869728 50.8779 172 0.0000 1.891692 51.4756 173 0.0000 1.905503 51.8514 174 0.0000 1.941314 52.8258 175 0.0000 1.956841 53.2483 176 0.0000 1.974668 53.7334 177 0.0000 1.985223 54.0207 178 0.0000 2.001955 54.4760 179 0.0000 2.028778 55.2059 180 0.0000 2.050139 55.7871 181 0.0000 2.062886 56.1340 182 0.0000 2.082475 56.6670 183 0.0000 2.084618 56.7253 184 0.0000 2.114684 57.5435 185 0.0000 2.136620 58.1404 186 0.0000 2.153789 58.6076 187 0.0000 2.165306 58.9210 188 0.0000 2.203201 59.9522 189 0.0000 2.225615 60.5621 190 0.0000 2.233867 60.7866 191 0.0000 2.245595 61.1057 192 0.0000 2.264697 61.6255 193 0.0000 2.302269 62.6479 194 0.0000 2.311648 62.9031 195 0.0000 2.329811 63.3974 196 0.0000 2.374310 64.6082 197 0.0000 2.394286 65.1518 198 0.0000 2.408447 65.5372 199 0.0000 2.414386 65.6988 200 0.0000 2.419793 65.8459 201 0.0000 2.467682 67.1490 202 0.0000 2.499290 68.0091 203 0.0000 2.523978 68.6809 204 0.0000 2.532678 68.9177 205 0.0000 2.535303 68.9891 206 0.0000 2.542330 69.1803 207 0.0000 2.551594 69.4324 208 0.0000 2.555243 69.5317 209 0.0000 2.591708 70.5240 210 0.0000 2.600484 70.7628 211 0.0000 2.606955 70.9389 212 0.0000 2.609200 70.9999 213 0.0000 2.631718 71.6127 214 0.0000 2.663603 72.4803 215 0.0000 2.680858 72.9498 216 0.0000 2.683160 73.0125 217 0.0000 2.684085 73.0377 218 0.0000 2.690548 73.2135 219 0.0000 2.733153 74.3729 220 0.0000 2.740215 74.5650 221 0.0000 2.743458 74.6533 222 0.0000 2.768098 75.3238 223 0.0000 2.783047 75.7305 224 0.0000 2.800413 76.2031 225 0.0000 2.805366 76.3379 226 0.0000 2.831247 77.0422 227 0.0000 2.840092 77.2828 228 0.0000 2.850905 77.5771 229 0.0000 2.853367 77.6441 230 0.0000 2.879395 78.3523 231 0.0000 2.894899 78.7742 232 0.0000 2.902591 78.9835 233 0.0000 2.907831 79.1261 234 0.0000 2.920143 79.4611 235 0.0000 2.956314 80.4454 236 0.0000 2.969553 80.8057 237 0.0000 2.993418 81.4550 238 0.0000 3.011359 81.9433 239 0.0000 3.040985 82.7494 240 0.0000 3.051517 83.0360 241 0.0000 3.086228 83.9805 242 0.0000 3.095042 84.2204 243 0.0000 3.101083 84.3848 244 0.0000 3.107452 84.5581 245 0.0000 3.128947 85.1430 246 0.0000 3.150054 85.7173 247 0.0000 3.153809 85.8195 248 0.0000 3.163396 86.0804 249 0.0000 3.172205 86.3201 250 0.0000 3.186402 86.7064 251 0.0000 3.188517 86.7639 252 0.0000 3.197929 87.0201 253 0.0000 3.212556 87.4181 254 0.0000 3.220493 87.6341 255 0.0000 3.252960 88.5175 256 0.0000 3.260629 88.7262 257 0.0000 3.265297 88.8532 258 0.0000 3.284960 89.3883 259 0.0000 3.296428 89.7004 260 0.0000 3.306243 89.9674 261 0.0000 3.324561 90.4659 262 0.0000 3.328222 90.5655 263 0.0000 3.338665 90.8497 264 0.0000 3.362656 91.5025 265 0.0000 3.377304 91.9011 266 0.0000 3.388995 92.2192 267 0.0000 3.404420 92.6390 268 0.0000 3.410348 92.8003 269 0.0000 3.442310 93.6700 270 0.0000 3.449833 93.8747 271 0.0000 3.466932 94.3400 272 0.0000 3.481104 94.7257 273 0.0000 3.492042 95.0233 274 0.0000 3.515748 95.6684 275 0.0000 3.528075 96.0038 276 0.0000 3.546131 96.4951 277 0.0000 3.563075 96.9562 278 0.0000 3.587179 97.6121 279 0.0000 3.610923 98.2582 280 0.0000 3.663889 99.6995 281 0.0000 3.675438 100.0137 282 0.0000 3.692780 100.4857 283 0.0000 3.714368 101.0731 284 0.0000 3.716454 101.1299 285 0.0000 3.760895 102.3392 286 0.0000 3.776705 102.7694 287 0.0000 3.785210 103.0008 288 0.0000 3.813308 103.7654 289 0.0000 3.851107 104.7940 290 0.0000 3.915782 106.5539 291 0.0000 3.933200 107.0278 292 0.0000 3.945032 107.3498 293 0.0000 3.948697 107.4495 294 0.0000 3.984438 108.4221 295 0.0000 4.006190 109.0140 296 0.0000 4.020837 109.4125 297 0.0000 4.035517 109.8120 298 0.0000 4.038167 109.8841 299 0.0000 4.078191 110.9732 300 0.0000 4.108924 111.8095 301 0.0000 4.126361 112.2840 302 0.0000 4.193096 114.0999 303 0.0000 4.197664 114.2242 304 0.0000 4.214749 114.6891 305 0.0000 4.231980 115.1580 306 0.0000 4.266533 116.0983 307 0.0000 4.277853 116.4063 308 0.0000 4.278390 116.4209 309 0.0000 4.298672 116.9728 310 0.0000 4.344675 118.2246 311 0.0000 4.361158 118.6731 312 0.0000 4.377686 119.1229 313 0.0000 4.443817 120.9224 314 0.0000 4.449315 121.0720 315 0.0000 4.489871 122.1756 316 0.0000 4.510193 122.7286 317 0.0000 4.550236 123.8182 318 0.0000 4.619077 125.6915 319 0.0000 4.692360 127.6856 320 0.0000 4.724370 128.5566 321 0.0000 4.748100 129.2024 322 0.0000 4.754278 129.3705 323 0.0000 4.840734 131.7231 324 0.0000 4.874551 132.6433 325 0.0000 4.883877 132.8971 326 0.0000 4.941228 134.4576 327 0.0000 5.017000 136.5195 328 0.0000 5.113868 139.1554 329 0.0000 5.135877 139.7543 330 0.0000 5.271071 143.4331 331 0.0000 5.305149 144.3604 332 0.0000 5.365028 145.9898 333 0.0000 5.470082 148.8485 334 0.0000 5.552645 151.0952 335 0.0000 5.772580 157.0799 336 0.0000 22.016343 599.0951 337 0.0000 22.383570 609.0879 338 0.0000 22.430150 610.3554 339 0.0000 22.595102 614.8440 340 0.0000 22.602681 615.0502 341 0.0000 22.754909 619.1926 342 0.0000 22.765846 619.4902 343 0.0000 22.927401 623.8863 344 0.0000 23.360426 635.6695 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.001153 -272.1452 1 1.0000 -10.001009 -272.1413 2 1.0000 -9.997246 -272.0389 3 1.0000 -9.995747 -271.9981 4 1.0000 -9.995725 -271.9975 5 1.0000 -9.986584 -271.7488 6 1.0000 -9.986149 -271.7369 7 1.0000 -9.980859 -271.5930 8 1.0000 -9.964698 -271.1532 9 1.0000 -0.785304 -21.3692 10 1.0000 -0.730229 -19.8705 11 1.0000 -0.680543 -18.5185 12 1.0000 -0.660921 -17.9846 13 1.0000 -0.634084 -17.2543 14 1.0000 -0.563568 -15.3355 15 1.0000 -0.533211 -14.5094 16 1.0000 -0.490202 -13.3391 17 1.0000 -0.448960 -12.2168 18 1.0000 -0.398656 -10.8480 19 1.0000 -0.397290 -10.8108 20 1.0000 -0.385131 -10.4799 21 1.0000 -0.376255 -10.2384 22 1.0000 -0.361015 -9.8237 23 1.0000 -0.338877 -9.2213 24 1.0000 -0.331478 -9.0200 25 1.0000 -0.321373 -8.7450 26 1.0000 -0.316418 -8.6102 27 1.0000 -0.308365 -8.3910 28 1.0000 -0.289996 -7.8912 29 1.0000 -0.263145 -7.1605 30 1.0000 -0.221967 -6.0400 31 1.0000 -0.214789 -5.8447 32 1.0000 -0.096996 -2.6394 33 0.0000 0.011315 0.3079 34 0.0000 0.038379 1.0444 35 0.0000 0.045695 1.2434 36 0.0000 0.067425 1.8347 37 0.0000 0.071795 1.9536 38 0.0000 0.092756 2.5240 39 0.0000 0.093837 2.5534 40 0.0000 0.111202 3.0260 41 0.0000 0.125101 3.4042 42 0.0000 0.129340 3.5195 43 0.0000 0.137610 3.7446 44 0.0000 0.147855 4.0233 45 0.0000 0.149654 4.0723 46 0.0000 0.158074 4.3014 47 0.0000 0.159729 4.3465 48 0.0000 0.166290 4.5250 49 0.0000 0.185777 5.0552 50 0.0000 0.207651 5.6505 51 0.0000 0.216025 5.8783 52 0.0000 0.219012 5.9596 53 0.0000 0.219329 5.9683 54 0.0000 0.230679 6.2771 55 0.0000 0.246440 6.7060 56 0.0000 0.257473 7.0062 57 0.0000 0.264298 7.1919 58 0.0000 0.268106 7.2955 59 0.0000 0.285052 7.7567 60 0.0000 0.296822 8.0769 61 0.0000 0.304218 8.2782 62 0.0000 0.312750 8.5104 63 0.0000 0.320304 8.7159 64 0.0000 0.331077 9.0091 65 0.0000 0.339480 9.2377 66 0.0000 0.352780 9.5996 67 0.0000 0.361655 9.8411 68 0.0000 0.376261 10.2386 69 0.0000 0.381168 10.3721 70 0.0000 0.387527 10.5451 71 0.0000 0.401004 10.9119 72 0.0000 0.410130 11.1602 73 0.0000 0.413669 11.2565 74 0.0000 0.421842 11.4789 75 0.0000 0.425087 11.5672 76 0.0000 0.434606 11.8262 77 0.0000 0.438096 11.9212 78 0.0000 0.450783 12.2664 79 0.0000 0.452806 12.3215 80 0.0000 0.466680 12.6990 81 0.0000 0.471810 12.8386 82 0.0000 0.482183 13.1209 83 0.0000 0.483411 13.1543 84 0.0000 0.489002 13.3064 85 0.0000 0.499148 13.5825 86 0.0000 0.516367 14.0511 87 0.0000 0.518326 14.1044 88 0.0000 0.532587 14.4924 89 0.0000 0.550333 14.9753 90 0.0000 0.564828 15.3697 91 0.0000 0.570064 15.5122 92 0.0000 0.610965 16.6252 93 0.0000 0.628292 17.0967 94 0.0000 0.634967 17.2783 95 0.0000 0.641612 17.4592 96 0.0000 0.647029 17.6066 97 0.0000 0.681820 18.5533 98 0.0000 0.695034 18.9128 99 0.0000 0.708496 19.2792 100 0.0000 0.713230 19.4080 101 0.0000 0.737305 20.0631 102 0.0000 0.739059 20.1108 103 0.0000 0.745706 20.2917 104 0.0000 0.766693 20.8628 105 0.0000 0.787437 21.4272 106 0.0000 0.795966 21.6593 107 0.0000 0.806623 21.9493 108 0.0000 0.831985 22.6395 109 0.0000 0.852832 23.2067 110 0.0000 0.862904 23.4808 111 0.0000 0.874746 23.8031 112 0.0000 0.884526 24.0692 113 0.0000 0.887563 24.1518 114 0.0000 0.919644 25.0248 115 0.0000 0.928688 25.2709 116 0.0000 0.962391 26.1880 117 0.0000 0.974639 26.5213 118 0.0000 0.983466 26.7615 119 0.0000 1.008495 27.4425 120 0.0000 1.017395 27.6847 121 0.0000 1.027131 27.9496 122 0.0000 1.029810 28.0226 123 0.0000 1.055890 28.7322 124 0.0000 1.058897 28.8141 125 0.0000 1.095354 29.8061 126 0.0000 1.106137 30.0995 127 0.0000 1.136019 30.9126 128 0.0000 1.176547 32.0155 129 0.0000 1.184178 32.2231 130 0.0000 1.198629 32.6164 131 0.0000 1.230199 33.4754 132 0.0000 1.234451 33.5911 133 0.0000 1.242574 33.8122 134 0.0000 1.252173 34.0734 135 0.0000 1.264018 34.3957 136 0.0000 1.276494 34.7352 137 0.0000 1.291476 35.1429 138 0.0000 1.335061 36.3288 139 0.0000 1.345790 36.6208 140 0.0000 1.348775 36.7020 141 0.0000 1.387684 37.7608 142 0.0000 1.410792 38.3896 143 0.0000 1.432237 38.9732 144 0.0000 1.441230 39.2179 145 0.0000 1.456654 39.6376 146 0.0000 1.485623 40.4259 147 0.0000 1.506597 40.9966 148 0.0000 1.511108 41.1193 149 0.0000 1.520445 41.3734 150 0.0000 1.526776 41.5457 151 0.0000 1.552842 42.2550 152 0.0000 1.555393 42.3244 153 0.0000 1.565297 42.5939 154 0.0000 1.571074 42.7511 155 0.0000 1.590039 43.2672 156 0.0000 1.598677 43.5022 157 0.0000 1.615735 43.9664 158 0.0000 1.620392 44.0931 159 0.0000 1.655066 45.0366 160 0.0000 1.655765 45.0557 161 0.0000 1.664219 45.2857 162 0.0000 1.683774 45.8178 163 0.0000 1.697261 46.1848 164 0.0000 1.697995 46.2048 165 0.0000 1.714536 46.6549 166 0.0000 1.726976 46.9934 167 0.0000 1.735817 47.2340 168 0.0000 1.771872 48.2151 169 0.0000 1.794580 48.8330 170 0.0000 1.839567 50.0572 171 0.0000 1.869728 50.8779 172 0.0000 1.891692 51.4756 173 0.0000 1.905503 51.8514 174 0.0000 1.941314 52.8258 175 0.0000 1.956841 53.2483 176 0.0000 1.974668 53.7334 177 0.0000 1.985223 54.0207 178 0.0000 2.001955 54.4760 179 0.0000 2.028778 55.2059 180 0.0000 2.050139 55.7871 181 0.0000 2.062886 56.1340 182 0.0000 2.082475 56.6670 183 0.0000 2.084618 56.7253 184 0.0000 2.114684 57.5435 185 0.0000 2.136620 58.1404 186 0.0000 2.153789 58.6076 187 0.0000 2.165306 58.9210 188 0.0000 2.203201 59.9522 189 0.0000 2.225615 60.5621 190 0.0000 2.233867 60.7866 191 0.0000 2.245595 61.1057 192 0.0000 2.264697 61.6255 193 0.0000 2.302269 62.6479 194 0.0000 2.311648 62.9031 195 0.0000 2.329811 63.3974 196 0.0000 2.374310 64.6082 197 0.0000 2.394286 65.1518 198 0.0000 2.408447 65.5372 199 0.0000 2.414386 65.6988 200 0.0000 2.419793 65.8459 201 0.0000 2.467682 67.1490 202 0.0000 2.499290 68.0091 203 0.0000 2.523978 68.6809 204 0.0000 2.532678 68.9177 205 0.0000 2.535303 68.9891 206 0.0000 2.542330 69.1803 207 0.0000 2.551594 69.4324 208 0.0000 2.555243 69.5317 209 0.0000 2.591708 70.5240 210 0.0000 2.600484 70.7628 211 0.0000 2.606955 70.9389 212 0.0000 2.609200 70.9999 213 0.0000 2.631718 71.6127 214 0.0000 2.663603 72.4803 215 0.0000 2.680858 72.9498 216 0.0000 2.683160 73.0125 217 0.0000 2.684085 73.0377 218 0.0000 2.690548 73.2135 219 0.0000 2.733153 74.3729 220 0.0000 2.740215 74.5650 221 0.0000 2.743458 74.6533 222 0.0000 2.768098 75.3238 223 0.0000 2.783047 75.7305 224 0.0000 2.800413 76.2031 225 0.0000 2.805366 76.3379 226 0.0000 2.831247 77.0422 227 0.0000 2.840092 77.2828 228 0.0000 2.850905 77.5771 229 0.0000 2.853367 77.6441 230 0.0000 2.879395 78.3523 231 0.0000 2.894899 78.7742 232 0.0000 2.902591 78.9835 233 0.0000 2.907831 79.1261 234 0.0000 2.920143 79.4611 235 0.0000 2.956314 80.4454 236 0.0000 2.969553 80.8057 237 0.0000 2.993418 81.4550 238 0.0000 3.011359 81.9433 239 0.0000 3.040985 82.7494 240 0.0000 3.051517 83.0360 241 0.0000 3.086228 83.9805 242 0.0000 3.095042 84.2204 243 0.0000 3.101083 84.3848 244 0.0000 3.107452 84.5581 245 0.0000 3.128947 85.1430 246 0.0000 3.150054 85.7173 247 0.0000 3.153809 85.8195 248 0.0000 3.163396 86.0804 249 0.0000 3.172205 86.3201 250 0.0000 3.186402 86.7064 251 0.0000 3.188517 86.7639 252 0.0000 3.197929 87.0201 253 0.0000 3.212556 87.4181 254 0.0000 3.220493 87.6341 255 0.0000 3.252960 88.5175 256 0.0000 3.260629 88.7262 257 0.0000 3.265297 88.8532 258 0.0000 3.284960 89.3883 259 0.0000 3.296428 89.7004 260 0.0000 3.306243 89.9674 261 0.0000 3.324561 90.4659 262 0.0000 3.328222 90.5655 263 0.0000 3.338665 90.8497 264 0.0000 3.362656 91.5025 265 0.0000 3.377304 91.9011 266 0.0000 3.388995 92.2192 267 0.0000 3.404420 92.6390 268 0.0000 3.410348 92.8003 269 0.0000 3.442310 93.6700 270 0.0000 3.449833 93.8747 271 0.0000 3.466932 94.3400 272 0.0000 3.481104 94.7257 273 0.0000 3.492042 95.0233 274 0.0000 3.515748 95.6684 275 0.0000 3.528075 96.0038 276 0.0000 3.546131 96.4951 277 0.0000 3.563075 96.9562 278 0.0000 3.587179 97.6121 279 0.0000 3.610923 98.2582 280 0.0000 3.663889 99.6995 281 0.0000 3.675438 100.0137 282 0.0000 3.692780 100.4857 283 0.0000 3.714368 101.0731 284 0.0000 3.716454 101.1299 285 0.0000 3.760895 102.3392 286 0.0000 3.776705 102.7694 287 0.0000 3.785210 103.0008 288 0.0000 3.813308 103.7654 289 0.0000 3.851107 104.7940 290 0.0000 3.915782 106.5539 291 0.0000 3.933200 107.0278 292 0.0000 3.945032 107.3498 293 0.0000 3.948697 107.4495 294 0.0000 3.984438 108.4221 295 0.0000 4.006190 109.0140 296 0.0000 4.020837 109.4125 297 0.0000 4.035517 109.8120 298 0.0000 4.038167 109.8841 299 0.0000 4.078191 110.9732 300 0.0000 4.108924 111.8095 301 0.0000 4.126361 112.2840 302 0.0000 4.193096 114.0999 303 0.0000 4.197664 114.2242 304 0.0000 4.214749 114.6891 305 0.0000 4.231980 115.1580 306 0.0000 4.266533 116.0983 307 0.0000 4.277853 116.4063 308 0.0000 4.278390 116.4209 309 0.0000 4.298672 116.9728 310 0.0000 4.344675 118.2246 311 0.0000 4.361158 118.6731 312 0.0000 4.377686 119.1229 313 0.0000 4.443817 120.9224 314 0.0000 4.449315 121.0720 315 0.0000 4.489871 122.1756 316 0.0000 4.510193 122.7286 317 0.0000 4.550236 123.8182 318 0.0000 4.619077 125.6915 319 0.0000 4.692360 127.6856 320 0.0000 4.724370 128.5566 321 0.0000 4.748100 129.2024 322 0.0000 4.754278 129.3705 323 0.0000 4.840734 131.7231 324 0.0000 4.874551 132.6433 325 0.0000 4.883877 132.8971 326 0.0000 4.941228 134.4576 327 0.0000 5.017000 136.5195 328 0.0000 5.113868 139.1554 329 0.0000 5.135877 139.7543 330 0.0000 5.271071 143.4331 331 0.0000 5.305149 144.3604 332 0.0000 5.365028 145.9898 333 0.0000 5.470082 148.8485 334 0.0000 5.552645 151.0952 335 0.0000 5.772580 157.0799 336 0.0000 22.016343 599.0951 337 0.0000 22.383570 609.0879 338 0.0000 22.430150 610.3554 339 0.0000 22.595102 614.8440 340 0.0000 22.602681 615.0502 341 0.0000 22.754909 619.1926 342 0.0000 22.765846 619.4902 343 0.0000 22.927401 623.8863 344 0.0000 23.360426 635.6695 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.166629 0.000000 1 C : -0.367007 0.000000 2 H : 0.114191 0.000000 3 H : 0.071636 0.000000 4 H : 0.114820 0.000000 5 C : -0.382907 0.000000 6 H : 0.114355 0.000000 7 H : 0.073524 0.000000 8 H : 0.112796 0.000000 9 C : 0.212350 0.000000 10 C : -0.362643 0.000000 11 H : 0.091341 0.000000 12 C : -0.184152 0.000000 13 H : 0.110779 0.000000 14 C : -0.301794 0.000000 15 H : 0.094087 0.000000 16 C : -0.144335 0.000000 17 H : 0.092241 0.000000 18 C : -0.401613 0.000000 19 H : 0.108959 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.150211 s : 3.150211 pz : 0.989009 p : 2.866808 px : 0.829523 py : 1.048276 dz2 : 0.030106 d : 0.140285 dxz : 0.030504 dyz : 0.014980 dx2y2 : 0.027560 dxy : 0.037134 f0 : 0.001095 f : 0.009324 f+1 : 0.001287 f-1 : 0.001062 f+2 : 0.001175 f-2 : 0.001718 f+3 : 0.002031 f-3 : 0.000956 1 C s : 3.180968 s : 3.180968 pz : 1.043764 p : 3.104854 px : 1.009502 py : 1.051588 dz2 : 0.021071 d : 0.077433 dxz : 0.013208 dyz : 0.004704 dx2y2 : 0.008252 dxy : 0.030198 f0 : 0.000708 f : 0.003752 f+1 : 0.000659 f-1 : 0.000164 f+2 : 0.000385 f-2 : 0.000439 f+3 : 0.000806 f-3 : 0.000592 2 H s : 0.864614 s : 0.864614 pz : 0.011461 p : 0.021195 px : 0.004809 py : 0.004926 3 H s : 0.907380 s : 0.907380 pz : 0.005568 p : 0.020984 px : 0.005999 py : 0.009417 4 H s : 0.864368 s : 0.864368 pz : 0.004713 p : 0.020812 px : 0.008211 py : 0.007888 5 C s : 3.202773 s : 3.202773 pz : 1.016288 p : 3.095682 px : 1.067966 py : 1.011428 dz2 : 0.039291 d : 0.080648 dxz : 0.007027 dyz : 0.009808 dx2y2 : 0.005042 dxy : 0.019479 f0 : 0.000515 f : 0.003804 f+1 : 0.000319 f-1 : 0.001160 f+2 : 0.000332 f-2 : 0.000523 f+3 : 0.000111 f-3 : 0.000845 6 H s : 0.864605 s : 0.864605 pz : 0.004787 p : 0.021041 px : 0.008771 py : 0.007483 7 H s : 0.905370 s : 0.905370 pz : 0.010778 p : 0.021106 px : 0.004690 py : 0.005638 8 H s : 0.866182 s : 0.866182 pz : 0.004756 p : 0.021022 px : 0.008931 py : 0.007336 9 C s : 3.203480 s : 3.203480 pz : 0.831399 p : 2.425974 px : 0.786588 py : 0.807988 dz2 : 0.022329 d : 0.148624 dxz : 0.038167 dyz : 0.016352 dx2y2 : 0.036137 dxy : 0.035639 f0 : 0.001015 f : 0.009572 f+1 : 0.001476 f-1 : 0.001084 f+2 : 0.001305 f-2 : 0.001680 f+3 : 0.001952 f-3 : 0.001059 10 C s : 3.288202 s : 3.288202 pz : 1.003308 p : 2.976632 px : 0.959537 py : 1.013786 dz2 : 0.015900 d : 0.090915 dxz : 0.024066 dyz : 0.009981 dx2y2 : 0.020618 dxy : 0.020350 f0 : 0.000784 f : 0.006893 f+1 : 0.000612 f-1 : 0.001058 f+2 : 0.001138 f-2 : 0.001323 f+3 : 0.001274 f-3 : 0.000705 11 H s : 0.885463 s : 0.885463 pz : 0.006846 p : 0.023195 px : 0.010268 py : 0.006081 12 C s : 3.209022 s : 3.209022 pz : 0.964446 p : 2.860322 px : 0.923187 py : 0.972689 dz2 : 0.012421 d : 0.107498 dxz : 0.026112 dyz : 0.014448 dx2y2 : 0.028758 dxy : 0.025759 f0 : 0.000380 f : 0.007311 f+1 : 0.001557 f-1 : 0.000774 f+2 : 0.001187 f-2 : 0.000969 f+3 : 0.001646 f-3 : 0.000798 13 H s : 0.867960 s : 0.867960 pz : 0.008734 p : 0.021261 px : 0.003935 py : 0.008592 14 C s : 3.173790 s : 3.173790 pz : 1.047464 p : 3.033909 px : 0.942428 py : 1.044017 dz2 : 0.019420 d : 0.087165 dxz : 0.020403 dyz : 0.010260 dx2y2 : 0.014630 dxy : 0.022453 f0 : 0.000790 f : 0.006930 f+1 : 0.001058 f-1 : 0.000956 f+2 : 0.000984 f-2 : 0.001425 f+3 : 0.000795 f-3 : 0.000923 15 H s : 0.882943 s : 0.882943 pz : 0.005911 p : 0.022970 px : 0.009982 py : 0.007077 16 C s : 3.151959 s : 3.151959 pz : 0.957204 p : 2.880726 px : 0.944372 py : 0.979150 dz2 : 0.021963 d : 0.104456 dxz : 0.028255 dyz : 0.011116 dx2y2 : 0.023877 dxy : 0.019245 f0 : 0.001093 f : 0.007194 f+1 : 0.000659 f-1 : 0.001003 f+2 : 0.001100 f-2 : 0.001381 f+3 : 0.001322 f-3 : 0.000636 17 H s : 0.886132 s : 0.886132 pz : 0.006441 p : 0.021627 px : 0.010046 py : 0.005140 18 C s : 3.291700 s : 3.291700 pz : 1.010595 p : 3.011434 px : 0.900928 py : 1.099910 dz2 : 0.012892 d : 0.091541 dxz : 0.021722 dyz : 0.012495 dx2y2 : 0.023288 dxy : 0.021144 f0 : 0.000362 f : 0.006938 f+1 : 0.001285 f-1 : 0.000773 f+2 : 0.001184 f-2 : 0.000968 f+3 : 0.001482 f-3 : 0.000884 19 H s : 0.867843 s : 0.867843 pz : 0.009730 p : 0.023198 px : 0.004182 py : 0.009286 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 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 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 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 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 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 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 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 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 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 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.327297 0.000000 1 C : -0.332126 0.000000 2 H : 0.116508 0.000000 3 H : 0.103628 0.000000 4 H : 0.119353 0.000000 5 C : -0.331349 0.000000 6 H : 0.118359 0.000000 7 H : 0.103899 0.000000 8 H : 0.117240 0.000000 9 C : -0.209979 0.000000 10 C : -0.203345 0.000000 11 H : 0.135439 0.000000 12 C : -0.228401 0.000000 13 H : 0.139324 0.000000 14 C : -0.291166 0.000000 15 H : 0.127278 0.000000 16 C : -0.224739 0.000000 17 H : 0.137674 0.000000 18 C : -0.206867 0.000000 19 H : 0.136567 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.719303 s : 2.719303 pz : 1.018005 p : 3.049307 px : 1.001856 py : 1.029446 dz2 : 0.089514 d : 0.504599 dxz : 0.116719 dyz : 0.068121 dx2y2 : 0.114797 dxy : 0.115448 f0 : 0.006571 f : 0.054088 f+1 : 0.008870 f-1 : 0.004919 f+2 : 0.005521 f-2 : 0.010118 f+3 : 0.011228 f-3 : 0.006861 1 C s : 2.822221 s : 2.822221 pz : 1.064082 p : 3.178953 px : 1.050772 py : 1.064100 dz2 : 0.084470 d : 0.304642 dxz : 0.047985 dyz : 0.024615 dx2y2 : 0.039430 dxy : 0.108142 f0 : 0.003369 f : 0.026309 f+1 : 0.004518 f-1 : 0.001289 f+2 : 0.004559 f-2 : 0.004145 f+3 : 0.004837 f-3 : 0.003594 2 H s : 0.821611 s : 0.821611 pz : 0.034243 p : 0.061881 px : 0.013277 py : 0.014361 3 H s : 0.835348 s : 0.835348 pz : 0.016789 p : 0.061023 px : 0.016073 py : 0.028161 4 H s : 0.819646 s : 0.819646 pz : 0.014081 p : 0.061000 px : 0.022273 py : 0.024646 5 C s : 2.821752 s : 2.821752 pz : 1.056837 p : 3.177291 px : 1.060788 py : 1.059667 dz2 : 0.128840 d : 0.306001 dxz : 0.024937 dyz : 0.050673 dx2y2 : 0.020630 dxy : 0.080921 f0 : 0.003400 f : 0.026305 f+1 : 0.004128 f-1 : 0.005728 f+2 : 0.004078 f-2 : 0.003231 f+3 : 0.001217 f-3 : 0.004523 6 H s : 0.820696 s : 0.820696 pz : 0.013378 p : 0.060945 px : 0.027382 py : 0.020185 7 H s : 0.835243 s : 0.835243 pz : 0.030468 p : 0.060858 px : 0.013564 py : 0.016827 8 H s : 0.820769 s : 0.820769 pz : 0.013227 p : 0.061991 px : 0.028020 py : 0.020744 9 C s : 2.702588 s : 2.702588 pz : 0.934792 p : 2.877035 px : 1.005014 py : 0.937229 dz2 : 0.088100 d : 0.573310 dxz : 0.142222 dyz : 0.073528 dx2y2 : 0.136519 dxy : 0.132941 f0 : 0.006921 f : 0.057046 f+1 : 0.010200 f-1 : 0.004559 f+2 : 0.005848 f-2 : 0.010043 f+3 : 0.012260 f-3 : 0.007214 10 C s : 2.761761 s : 2.761761 pz : 0.997480 p : 3.021353 px : 1.014016 py : 1.009857 dz2 : 0.060740 d : 0.380035 dxz : 0.093949 dyz : 0.051276 dx2y2 : 0.089941 dxy : 0.084130 f0 : 0.005105 f : 0.040195 f+1 : 0.004678 f-1 : 0.004587 f+2 : 0.004832 f-2 : 0.007821 f+3 : 0.007915 f-3 : 0.005258 11 H s : 0.801135 s : 0.801135 pz : 0.019067 p : 0.063426 px : 0.027391 py : 0.016969 12 C s : 2.768363 s : 2.768363 pz : 0.950010 p : 2.981233 px : 1.081354 py : 0.949869 dz2 : 0.045909 d : 0.434630 dxz : 0.110888 dyz : 0.056125 dx2y2 : 0.110108 dxy : 0.111599 f0 : 0.002976 f : 0.044176 f+1 : 0.010710 f-1 : 0.002061 f+2 : 0.004692 f-2 : 0.007268 f+3 : 0.010668 f-3 : 0.005801 13 H s : 0.801910 s : 0.801910 pz : 0.023815 p : 0.058767 px : 0.011520 py : 0.023431 14 C s : 2.765446 s : 2.765446 pz : 1.051236 p : 3.096257 px : 1.004535 py : 1.040486 dz2 : 0.079200 d : 0.386814 dxz : 0.089620 dyz : 0.053017 dx2y2 : 0.072907 dxy : 0.092071 f0 : 0.004879 f : 0.042649 f+1 : 0.006986 f-1 : 0.004962 f+2 : 0.005660 f-2 : 0.008208 f+3 : 0.006324 f-3 : 0.005630 15 H s : 0.809457 s : 0.809457 pz : 0.016652 p : 0.063265 px : 0.027117 py : 0.019495 16 C s : 2.767738 s : 2.767738 pz : 0.982776 p : 2.978380 px : 1.013459 py : 0.982145 dz2 : 0.085802 d : 0.434483 dxz : 0.112156 dyz : 0.054944 dx2y2 : 0.099827 dxy : 0.081755 f0 : 0.007101 f : 0.044138 f+1 : 0.005239 f-1 : 0.004889 f+2 : 0.004823 f-2 : 0.008383 f+3 : 0.008146 f-3 : 0.005558 17 H s : 0.803663 s : 0.803663 pz : 0.017509 p : 0.058663 px : 0.026780 py : 0.014373 18 C s : 2.762154 s : 2.762154 pz : 0.990885 p : 3.024556 px : 1.037981 py : 0.995689 dz2 : 0.051541 d : 0.379985 dxz : 0.089166 dyz : 0.055137 dx2y2 : 0.098659 dxy : 0.085481 f0 : 0.002684 f : 0.040173 f+1 : 0.008696 f-1 : 0.002440 f+2 : 0.004747 f-2 : 0.007058 f+3 : 0.008721 f-3 : 0.005827 19 H s : 0.799962 s : 0.799962 pz : 0.026615 p : 0.063471 px : 0.011664 py : 0.025192 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 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 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 12 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 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 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 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 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 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 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 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1666 6.0000 -0.1666 3.7718 3.7718 -0.0000 1 C 6.3670 6.0000 -0.3670 3.9064 3.9064 -0.0000 2 H 0.8858 1.0000 0.1142 0.9582 0.9582 0.0000 3 H 0.9284 1.0000 0.0716 0.9549 0.9549 0.0000 4 H 0.8852 1.0000 0.1148 0.9662 0.9662 0.0000 5 C 6.3829 6.0000 -0.3829 3.9014 3.9014 -0.0000 6 H 0.8856 1.0000 0.1144 0.9651 0.9651 -0.0000 7 H 0.9265 1.0000 0.0735 0.9548 0.9548 0.0000 8 H 0.8872 1.0000 0.1128 0.9634 0.9634 0.0000 9 C 5.7877 6.0000 0.2123 3.5370 3.5370 0.0000 10 C 6.3626 6.0000 -0.3626 3.7757 3.7757 -0.0000 11 H 0.9087 1.0000 0.0913 0.9787 0.9787 0.0000 12 C 6.1842 6.0000 -0.1842 3.9000 3.9000 0.0000 13 H 0.8892 1.0000 0.1108 0.9585 0.9585 -0.0000 14 C 6.3018 6.0000 -0.3018 3.8169 3.8169 -0.0000 15 H 0.9059 1.0000 0.0941 0.9682 0.9682 0.0000 16 C 6.1443 6.0000 -0.1443 3.9296 3.9296 0.0000 17 H 0.9078 1.0000 0.0922 0.9635 0.9635 0.0000 18 C 6.4016 6.0000 -0.4016 3.8344 3.8344 0.0000 19 H 0.8910 1.0000 0.1090 0.9706 0.9706 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.0721 B( 0-C , 5-C ) : 1.0448 B( 0-C , 9-C ) : 1.5613 B( 1-C , 2-H ) : 0.9617 B( 1-C , 3-H ) : 0.9299 B( 1-C , 4-H ) : 0.9677 B( 5-C , 6-H ) : 0.9836 B( 5-C , 7-H ) : 0.9374 B( 5-C , 8-H ) : 0.9635 B( 9-C , 10-C ) : 1.0567 B( 9-C , 18-C ) : 1.0595 B( 10-C , 11-H ) : 0.9997 B( 10-C , 12-C ) : 1.5141 B( 12-C , 13-H ) : 1.0013 B( 12-C , 14-C ) : 1.3151 B( 14-C , 15-H ) : 0.9939 B( 14-C , 16-C ) : 1.3175 B( 16-C , 17-H ) : 0.9864 B( 16-C , 18-C ) : 1.5512 B( 18-C , 19-H ) : 0.9958 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 25 sec Total time .... 25.411 sec Sum of individual times .... 24.992 sec ( 98.4%) Fock matrix formation .... 23.706 sec ( 93.3%) Split-RI-J .... 2.186 sec ( 9.2% of F) Chain of spheres X .... 17.432 sec ( 73.5% of F) XC integration .... 1.562 sec ( 6.6% of F) Basis function eval. .... 0.245 sec ( 15.7% of XC) Density eval. .... 0.435 sec ( 27.8% of XC) XC-Functional eval. .... 0.020 sec ( 1.3% of XC) XC-Potential eval. .... 0.792 sec ( 50.7% of XC) Diagonalization .... 0.036 sec ( 0.1%) Density matrix formation .... 0.016 sec ( 0.1%) Population analysis .... 0.048 sec ( 0.2%) Initial guess .... 0.063 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.047 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.210 sec ( 0.8%) Grid generation .... 0.913 sec ( 3.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.962202207600 ------------------------- -------------------- *** 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 ... iPrPhide.gbw Electron density file ... iPrPhide.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.085844, 2.707949 -0.761053) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -5.74680 2.70572 1.96984 Nuclear contribution : 6.03362 -2.81609 -2.10824 ----------------------------------------- Total Dipole Moment : 0.28683 -0.11037 -0.13840 ----------------------------------------- Magnitude (a.u.) : 0.33705 Magnitude (Debye) : 0.85672 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.114853 0.039538 0.029745 Rotational constants in MHz : 3443.221218 1185.315643 891.746335 Dipole components along the rotational axes: x,y,z [a.u.] : -0.331817 -0.012940 0.057751 x,y,z [Debye]: -0.843411 -0.032890 0.146790 ************************************************************ * 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 ... 20 Basis set dimensions ... 345 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 ( 74.4 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.3 sec) Transforming the overlap derivative matrices ... done ( 0.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 3.7 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 ( 49.8 sec) Exchange-correlation integral derivatives ... done ( 64.0 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 25.7 sec) XC Response fock operator R(S(x)) ... done ( 22.7 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 0.9 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.003228773774 CP-SCF ITERATION 2: 0.000517912323 CP-SCF ITERATION 3: 0.000074922378 CP-SCF ITERATION 4: 0.000011482587 CP-SCF ITERATION 5: 0.000000712994 CP-SCF ITERATION 6: 0.000000082783 CP-SCF ITERATION 7: 0.000000009961 ... done ( 205.7 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 ( 1.2 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 223.7 sec) Exchange-correlation Hessian ... done ( 23.8 sec) Dipol derivatives ... done ( 1.8 sec) Total SCF Hessian time: 0 days 0 hours 11 min 47 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 587.0 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: 90.98 cm**-1 7: 115.21 cm**-1 8: 120.69 cm**-1 9: 124.29 cm**-1 10: 232.63 cm**-1 11: 249.37 cm**-1 12: 360.84 cm**-1 13: 435.20 cm**-1 14: 448.58 cm**-1 15: 469.83 cm**-1 16: 509.44 cm**-1 17: 619.05 cm**-1 18: 630.20 cm**-1 19: 682.91 cm**-1 20: 718.00 cm**-1 21: 759.92 cm**-1 22: 765.25 cm**-1 23: 902.77 cm**-1 24: 909.26 cm**-1 25: 915.15 cm**-1 26: 969.46 cm**-1 27: 971.91 cm**-1 28: 998.48 cm**-1 29: 1024.73 cm**-1 30: 1050.50 cm**-1 31: 1080.35 cm**-1 32: 1101.82 cm**-1 33: 1134.94 cm**-1 34: 1182.71 cm**-1 35: 1226.18 cm**-1 36: 1310.37 cm**-1 37: 1363.11 cm**-1 38: 1365.51 cm**-1 39: 1376.93 cm**-1 40: 1423.42 cm**-1 41: 1436.22 cm**-1 42: 1438.23 cm**-1 43: 1450.66 cm**-1 44: 1465.56 cm**-1 45: 1484.01 cm**-1 46: 1522.51 cm**-1 47: 1551.94 cm**-1 48: 1634.06 cm**-1 49: 2859.40 cm**-1 50: 2866.46 cm**-1 51: 2990.74 cm**-1 52: 2994.97 cm**-1 53: 3047.18 cm**-1 54: 3052.17 cm**-1 55: 3120.37 cm**-1 56: 3122.45 cm**-1 57: 3163.91 cm**-1 58: 3167.26 cm**-1 59: 3181.07 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 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0.002733 0.000409 -0.002903 0.002705 42 -0.103553 0.000439 0.000782 0.000301 0.000099 -0.000189 43 0.049953 -0.000314 -0.000233 0.000094 0.000249 -0.000123 44 0.032833 -0.000306 -0.000146 0.000058 0.000335 -0.000161 45 -0.112231 0.001849 0.002585 0.003321 -0.002032 0.000987 46 0.052966 -0.001367 -0.001955 -0.001022 0.000415 -0.000203 47 0.040323 -0.000213 -0.000311 -0.001810 0.000809 -0.000196 48 0.203448 -0.000303 -0.000278 0.000095 0.000315 -0.000528 49 -0.159606 0.000706 0.000671 0.000267 -0.000231 -0.000023 50 -0.133396 0.000563 0.000642 0.000371 -0.000510 -0.000056 51 -0.113420 -0.002189 -0.003833 -0.003059 -0.001513 0.006335 52 0.221466 -0.000671 -0.001332 -0.001026 -0.000363 0.001985 53 0.234810 -0.001274 -0.002118 -0.001929 -0.001066 0.003698 54 -0.271998 0.001426 0.001866 0.000712 -0.000329 0.000118 55 0.106312 0.000074 -0.000039 0.000366 -0.001755 0.001921 56 0.054357 0.000185 0.000261 0.000814 -0.002034 0.002137 57 0.312712 0.000020 -0.000406 -0.000515 0.001033 0.000176 58 0.028742 -0.002056 -0.000221 -0.005581 0.017733 -0.021537 59 0.109180 -0.001515 0.000606 -0.007155 0.024474 -0.026096 54 55 56 57 58 59 0 0.000837 -0.000427 0.000042 0.000258 0.000349 -0.000094 1 -0.001376 0.000316 0.000003 0.000381 0.000239 0.000065 2 -0.000683 0.000069 0.000021 0.000492 0.000275 -0.000019 3 0.046515 0.000569 0.000278 -0.000248 -0.000377 0.000042 4 -0.054744 -0.000068 -0.000488 0.000241 0.000870 -0.000066 5 -0.041986 -0.000588 -0.000938 0.000463 0.002786 -0.000399 6 -0.026086 -0.000864 -0.001090 0.000626 0.004607 -0.000943 7 0.066081 0.001057 0.002151 -0.001222 -0.007506 0.001249 8 0.427021 0.005846 0.011754 -0.006360 -0.037507 0.005406 9 0.028186 -0.001923 0.000369 0.000481 -0.001344 0.000040 10 0.015333 -0.004190 0.000587 0.000810 -0.001895 0.000056 11 -0.030171 0.001166 -0.000790 0.000039 0.002668 -0.000426 12 -0.555274 -0.004379 -0.003474 0.004456 0.004898 0.000363 13 0.582268 0.004835 0.004065 -0.004286 -0.006938 0.000256 14 0.107524 0.001153 0.000928 -0.000803 -0.002156 0.000221 15 0.033355 0.000740 -0.001218 0.002863 -0.000262 0.000258 16 -0.005463 0.000130 -0.000435 0.001640 -0.000352 0.000205 17 0.002848 -0.000372 -0.000075 0.000176 -0.000076 -0.000009 18 -0.256981 -0.005164 0.004881 -0.008284 -0.002346 0.000330 19 0.191110 0.003462 -0.003245 0.004846 0.002154 -0.000500 20 -0.026813 -0.000660 0.000813 -0.001828 0.000280 -0.000325 21 0.011303 0.000329 -0.000514 0.001647 -0.000295 0.000250 22 0.001571 -0.001508 -0.000309 0.001367 -0.000509 0.000176 23 -0.007257 0.004522 -0.000026 -0.001213 0.001483 0.000031 24 -0.158811 -0.005524 0.011955 -0.035947 0.004798 -0.004004 25 -0.119173 -0.003624 0.008431 -0.024085 0.003062 -0.002313 26 -0.003401 0.000053 0.000218 -0.000486 -0.000024 0.000019 27 -0.000337 -0.000020 -0.000361 -0.001919 0.001315 -0.000686 28 -0.000457 -0.000078 -0.000441 0.000060 -0.001447 0.000419 29 0.000640 -0.000004 -0.000550 -0.000444 -0.001094 0.000228 30 0.001793 -0.010183 -0.008582 0.011982 0.067819 -0.016462 31 0.000778 -0.004771 -0.004453 0.003509 0.023853 -0.004889 32 0.001001 -0.006416 -0.005889 0.005461 0.035031 -0.007572 33 -0.021864 0.142647 0.125645 -0.133744 -0.785596 0.179872 34 -0.007415 0.052415 0.045970 -0.046403 -0.283298 0.063364 35 -0.010384 0.076621 0.067092 -0.069136 -0.416341 0.093845 36 0.000114 0.001466 0.000028 0.000387 -0.002576 -0.002114 37 -0.000307 0.041709 0.039004 0.004101 0.011702 -0.013684 38 -0.000410 0.042778 0.039823 0.004257 0.011605 -0.014327 39 0.000337 -0.013217 -0.010497 -0.000954 -0.000303 0.006148 40 0.004456 -0.491284 -0.453487 -0.041387 -0.121195 0.139947 41 0.004647 -0.503255 -0.464173 -0.042291 -0.123561 0.143538 42 0.000093 0.013820 -0.001737 -0.013495 0.019402 0.069261 43 -0.000122 -0.007043 -0.000750 0.005150 -0.010799 -0.034462 44 -0.000099 -0.004616 -0.001130 0.002752 -0.007550 -0.022618 45 -0.001742 -0.191288 0.011490 0.150005 -0.235918 -0.786487 46 0.000751 0.095651 -0.003475 -0.073221 0.119571 0.393552 47 0.000794 0.062642 -0.001324 -0.046754 0.078211 0.256041 48 0.000207 -0.044476 0.052353 0.018229 0.000404 0.015310 49 0.000108 -0.013752 0.015065 0.003495 0.001054 0.006058 50 0.000124 -0.025426 0.028598 0.007939 0.001285 0.010226 51 -0.001691 0.527485 -0.606119 -0.179882 -0.007447 -0.163425 52 -0.000773 0.158650 -0.180745 -0.051757 -0.002875 -0.050956 53 -0.001016 0.296971 -0.339571 -0.098860 -0.004939 -0.094227 54 -0.000120 0.001403 -0.002096 0.001100 -0.001023 -0.000795 55 -0.000468 0.008178 -0.008814 0.052854 -0.006491 0.010070 56 -0.000645 0.009766 -0.010585 0.061150 -0.007710 0.011467 57 0.000092 -0.005919 0.006139 -0.026684 0.005511 -0.003331 58 0.005171 -0.108848 0.119016 -0.615831 0.077473 -0.112479 59 0.006280 -0.126078 0.137944 -0.712326 0.090177 -0.129774 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 90.98 1.637527 ( -0.684022 1.050882 -0.255513) 7: 115.21 3.754137 ( 0.876539 -1.341215 1.089476) 8: 120.69 2.055891 ( -0.030654 -1.380736 -0.385381) 9: 124.29 0.174748 ( -0.132189 0.003389 -0.396563) 10: 232.63 23.782603 ( 2.233753 -4.003476 1.662869) 11: 249.37 1.758724 ( -0.590379 -0.721414 -0.943260) 12: 360.84 0.012779 ( 0.084197 0.075429 -0.000353) 13: 435.20 0.680938 ( -0.288534 -0.284948 -0.718673) 14: 448.58 15.119202 ( 1.797212 2.203200 2.652384) 15: 469.83 65.718332 ( -3.375953 -4.410068 5.905300) 16: 509.44 9.261054 ( 2.518253 -0.017287 -1.708553) 17: 619.05 0.064613 ( -0.107007 -0.160669 0.165371) 18: 630.20 48.080914 ( -0.957518 -4.954723 4.755502) 19: 682.91 67.609838 ( 1.868551 5.603260 -5.720300) 20: 718.00 4.272920 ( -0.353903 -1.406807 1.472605) 21: 759.92 7.123650 ( -0.220217 -2.320848 1.299546) 22: 765.25 65.757552 ( -0.159877 6.453295 -4.907848) 23: 902.77 11.652359 ( -2.415866 2.367307 -0.460226) 24: 909.26 4.333786 ( 1.639624 -1.220016 -0.396208) 25: 915.15 0.576349 ( 0.665924 -0.093880 -0.352250) 26: 969.46 122.393963 ( 10.118399 -3.832506 -2.307349) 27: 971.91 28.319020 ( -2.826726 3.280434 3.093120) 28: 998.48 5.558126 ( 1.218992 1.281902 1.558497) 29: 1024.73 158.992329 (-10.811408 5.422712 3.563704) 30: 1050.50 104.081701 ( 8.619344 -4.775160 -2.643190) 31: 1080.35 0.874519 ( -0.388540 -0.577314 -0.624711) 32: 1101.82 3.886542 ( 1.579915 -1.143942 -0.286018) 33: 1134.94 12.941524 ( -1.808291 -1.965325 -2.410208) 34: 1182.71 72.375238 ( 7.354499 -3.248245 -2.781273) 35: 1226.18 7.239958 ( 1.338868 1.423156 1.849869) 36: 1310.37 3.676381 ( 1.007776 1.002885 1.286464) 37: 1363.11 74.613950 ( -4.029454 -4.799771 -5.944716) 38: 1365.51 15.799833 ( -2.344121 -1.953181 -2.547551) 39: 1376.93 164.286259 (-11.128094 4.600189 4.392043) 40: 1423.42 6.394200 ( -2.029864 1.477247 0.302643) 41: 1436.22 50.200298 ( -6.132685 3.141696 -1.649308) 42: 1438.23 37.594287 ( -1.924693 5.265319 2.483195) 43: 1450.66 24.629867 ( -2.808970 -2.463374 -3.266702) 44: 1465.56 31.679461 ( 5.071015 -2.219880 -1.018036) 45: 1484.01 135.797361 ( 5.511166 6.538021 7.916987) 46: 1522.51 21.529047 ( 2.336823 2.497865 3.135119) 47: 1551.94 215.700205 ( 12.617900 -6.388939 -3.958567) 48: 1634.06 935.770450 ( 26.365151 -12.946875 -8.545623) 49: 2859.40 453.153617 ( 6.433492 -5.808339 -19.442916) 50: 2866.46 599.208093 ( 22.122731 7.628865 -7.182848) 51: 2990.74 173.752590 ( 9.139178 -6.974944 6.448113) 52: 2994.97 119.218105 ( -0.079321 10.208184 3.873601) 53: 3047.18 44.277882 ( -6.050730 -1.205352 -2.492725) 54: 3052.17 98.270472 ( 7.286838 -5.615398 -3.693205) 55: 3120.37 40.166080 ( -5.202999 3.005408 2.015540) 56: 3122.45 53.557610 ( 3.952244 3.815477 4.835237) 57: 3163.91 63.934171 ( 1.845658 4.983044 5.974696) 58: 3167.26 43.909199 ( 5.773136 1.812331 2.701028) 59: 3181.07 22.469820 ( 3.952723 -2.176719 -1.451790) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 54 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 119.19 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. 90.98 E(vib) ... 0.47 freq. 115.21 E(vib) ... 0.44 freq. 120.69 E(vib) ... 0.44 freq. 124.29 E(vib) ... 0.43 freq. 232.63 E(vib) ... 0.32 freq. 249.37 E(vib) ... 0.31 freq. 360.84 E(vib) ... 0.22 freq. 435.20 E(vib) ... 0.17 freq. 448.58 E(vib) ... 0.17 freq. 469.83 E(vib) ... 0.16 freq. 509.44 E(vib) ... 0.14 freq. 619.05 E(vib) ... 0.09 freq. 630.20 E(vib) ... 0.09 freq. 682.91 E(vib) ... 0.08 freq. 718.00 E(vib) ... 0.07 freq. 759.92 E(vib) ... 0.06 freq. 765.25 E(vib) ... 0.06 freq. 902.77 E(vib) ... 0.03 freq. 909.26 E(vib) ... 0.03 freq. 915.15 E(vib) ... 0.03 freq. 969.46 E(vib) ... 0.03 freq. 971.91 E(vib) ... 0.03 freq. 998.48 E(vib) ... 0.02 freq. 1024.73 E(vib) ... 0.02 freq. 1050.50 E(vib) ... 0.02 freq. 1080.35 E(vib) ... 0.02 freq. 1101.82 E(vib) ... 0.02 freq. 1134.94 E(vib) ... 0.01 freq. 1182.71 E(vib) ... 0.01 freq. 1226.18 E(vib) ... 0.01 freq. 1310.37 E(vib) ... 0.01 freq. 1363.11 E(vib) ... 0.01 freq. 1365.51 E(vib) ... 0.01 freq. 1376.93 E(vib) ... 0.01 freq. 1423.42 E(vib) ... 0.00 freq. 1436.22 E(vib) ... 0.00 freq. 1438.23 E(vib) ... 0.00 freq. 1450.66 E(vib) ... 0.00 freq. 1465.56 E(vib) ... 0.00 freq. 1484.01 E(vib) ... 0.00 freq. 1522.51 E(vib) ... 0.00 freq. 1551.94 E(vib) ... 0.00 freq. 1634.06 E(vib) ... 0.00 freq. 2859.40 E(vib) ... 0.00 freq. 2866.46 E(vib) ... 0.00 freq. 2990.74 E(vib) ... 0.00 freq. 2994.97 E(vib) ... 0.00 freq. 3047.18 E(vib) ... 0.00 freq. 3052.17 E(vib) ... 0.00 freq. 3120.37 E(vib) ... 0.00 freq. 3122.45 E(vib) ... 0.00 freq. 3163.91 E(vib) ... 0.00 freq. 3167.26 E(vib) ... 0.00 freq. 3181.07 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 ... -348.96220221 Eh Zero point energy ... 0.16673709 Eh 104.63 kcal/mol Thermal vibrational correction ... 0.00642695 Eh 4.03 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 -348.78620562 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00925949 Eh 5.81 kcal/mol Non-thermal (ZPE) correction 0.16673709 Eh 104.63 kcal/mol ----------------------------------------------------------------------- Total correction 0.17599658 Eh 110.44 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -348.78620562 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -348.78526141 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: 0.114853 0.039538 0.029745 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 ... 0.01097916 Eh 6.89 kcal/mol Rotational entropy ... 0.01371698 Eh 8.61 kcal/mol Translational entropy ... 0.01911983 Eh 12.00 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04381598 Eh 27.49 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -348.78526141 Eh Total entropy correction ... -0.04381598 Eh -27.49 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -348.82907739 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.13312482 Eh 83.54 kcal/mol Timings for individual modules: Sum of individual times ... 2152.644 sec (= 35.877 min) GTO integral calculation ... 27.229 sec (= 0.454 min) 1.3 % SCF iterations ... 1117.273 sec (= 18.621 min) 51.9 % SCF Gradient evaluation ... 296.767 sec (= 4.946 min) 13.8 % Geometry relaxation ... 3.137 sec (= 0.052 min) 0.1 % Analytical frequency calculation... 708.238 sec (= 11.804 min) 32.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 35 minutes 56 seconds 376 msec