***************** * 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 = iPrPhyl.inp | 1> #Calculationg Reference Substrate Radical 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 0 2 | 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 ( 0.002 sec) Storage of shell pair data ... done ( 0.001 sec) Shell pair data done in ( 0.005 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.355 sec ( 0.006 min) One electron matrix time ... 0.066 sec ( 0.001 min) = 18.5% Schwartz matrix evaluation time ... 0.243 sec ( 0.004 min) = 68.5% Two index repulsion integral time ... 0.010 sec ( 0.000 min) = 2.7% Cholesky decomposition of V ... 0.009 sec ( 0.000 min) = 2.6% 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 .... iPrPhyl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 65 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 ... 0.019 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) ... 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 = 0.094 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 = 0.285 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 -348.4150984029 0.000000000000 0.01980935 0.00025857 0.0925633 0.090236786 1 -348.4883203499 -0.073221946978 0.00983972 0.00020976 0.0841027 0.073435199 2 -348.5251404263 -0.036820076415 0.01357979 0.00031063 0.0665644 0.058384131 3 -348.5632176974 -0.038077271063 0.03304336 0.00047421 0.0387263 0.035431020 4 -348.5878856383 -0.024667940938 0.00530043 0.00007320 0.0031601 0.002976111 5 -348.5881468381 -0.000261199790 0.01488922 0.00018327 0.0025445 0.001860001 6 -348.5883044936 -0.000157655474 0.00171620 0.00002403 0.0007493 0.000659019 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 7 -348.58831270 -0.0000082042 0.000299 0.000299 0.000420 0.000006 *** Restarting incremental Fock matrix formation *** 8 -348.58832367 -0.0000109725 0.000104 0.000359 0.000307 0.000003 9 -348.58832333 0.0000003353 0.000180 0.000245 0.000065 0.000001 10 -348.58832400 -0.0000006662 0.000041 0.000146 0.000053 0.000001 11 -348.58832396 0.0000000378 0.000057 0.000091 0.000023 0.000000 12 -348.58832404 -0.0000000778 0.000009 0.000035 0.000014 0.000000 13 -348.58832404 -0.0000000027 0.000007 0.000017 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 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 ... -0.000214538 Integrated number of electrons ... 65.000003704 Previous integrated no of electrons ... 64.995152736 Old exchange energy = -5.876803931 Eh New exchange energy = -5.876796812 Eh Exchange energy change after final integration = 0.000007119 Eh Total energy after final integration = -348.588531455 Eh Final COS-X integration done in = 4.142 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -348.58853146 Eh -9485.57618 eV Components: Nuclear Repulsion : 407.71986283 Eh 11094.62151 eV Electronic Energy : -756.30839428 Eh -20580.19769 eV One Electron Energy: -1277.55814106 Eh -34764.12439 eV Two Electron Energy: 521.24974678 Eh 14183.92671 eV CPCM Dielectric : -0.00736126 Eh -0.20031 eV Virial components: Potential Energy : -696.60084562 Eh -18955.47269 eV Kinetic Energy : 348.01231416 Eh 9469.89651 eV Virial Ratio : 2.00165574 DFT components: N(Alpha) : 33.000002511229 electrons N(Beta) : 32.000001192931 electrons N(Total) : 65.000003704160 electrons E(X) : -43.861328558652 Eh E(C) : -2.516510622106 Eh E(XC) : -46.377839180758 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03475761 Charge-correction : -0.00002805 Eh -0.00076 eV Free-energy (cav+disp) : 0.00399983 Eh 0.10884 eV Corrected G(solv) : -348.58455968 Eh -9485.46810 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.2949e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.0530e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.6510e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0156e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.754983 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.004983 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.055669 -273.6287 1 1.0000 -10.039783 -273.1964 2 1.0000 -10.038921 -273.1729 3 1.0000 -10.037649 -273.1383 4 1.0000 -10.036823 -273.1158 5 1.0000 -10.036390 -273.1041 6 1.0000 -10.036060 -273.0951 7 1.0000 -10.027376 -272.8588 8 1.0000 -9.995692 -271.9966 9 1.0000 -0.851318 -23.1655 10 1.0000 -0.819254 -22.2930 11 1.0000 -0.717434 -19.5224 12 1.0000 -0.708893 -19.2900 13 1.0000 -0.664504 -18.0821 14 1.0000 -0.576611 -15.6904 15 1.0000 -0.570053 -15.5119 16 1.0000 -0.514681 -14.0052 17 1.0000 -0.498627 -13.5683 18 1.0000 -0.471183 -12.8216 19 1.0000 -0.458577 -12.4785 20 1.0000 -0.427078 -11.6214 21 1.0000 -0.423569 -11.5259 22 1.0000 -0.401385 -10.9222 23 1.0000 -0.396745 -10.7960 24 1.0000 -0.364991 -9.9319 25 1.0000 -0.355318 -9.6687 26 1.0000 -0.352068 -9.5803 27 1.0000 -0.331746 -9.0273 28 1.0000 -0.319986 -8.7073 29 1.0000 -0.253949 -6.9103 30 1.0000 -0.246960 -6.7201 31 1.0000 -0.244113 -6.6427 32 1.0000 -0.174054 -4.7362 33 0.0000 -0.025991 -0.7072 34 0.0000 -0.021362 -0.5813 35 0.0000 0.024816 0.6753 36 0.0000 0.038838 1.0568 37 0.0000 0.059083 1.6077 38 0.0000 0.065016 1.7692 39 0.0000 0.083420 2.2700 40 0.0000 0.086061 2.3418 41 0.0000 0.098413 2.6779 42 0.0000 0.105987 2.8841 43 0.0000 0.118154 3.2151 44 0.0000 0.124661 3.3922 45 0.0000 0.125252 3.4083 46 0.0000 0.137296 3.7360 47 0.0000 0.143122 3.8945 48 0.0000 0.158553 4.3144 49 0.0000 0.162976 4.4348 50 0.0000 0.176093 4.7917 51 0.0000 0.194504 5.2927 52 0.0000 0.198058 5.3894 53 0.0000 0.205171 5.5830 54 0.0000 0.212803 5.7907 55 0.0000 0.218094 5.9346 56 0.0000 0.224248 6.1021 57 0.0000 0.236246 6.4286 58 0.0000 0.238378 6.4866 59 0.0000 0.256645 6.9837 60 0.0000 0.263674 7.1749 61 0.0000 0.275097 7.4858 62 0.0000 0.294515 8.0142 63 0.0000 0.295778 8.0485 64 0.0000 0.311476 8.4757 65 0.0000 0.319694 8.6993 66 0.0000 0.327411 8.9093 67 0.0000 0.341477 9.2921 68 0.0000 0.348220 9.4755 69 0.0000 0.355747 9.6804 70 0.0000 0.364430 9.9167 71 0.0000 0.371784 10.1168 72 0.0000 0.376394 10.2422 73 0.0000 0.393645 10.7116 74 0.0000 0.399459 10.8698 75 0.0000 0.406810 11.0699 76 0.0000 0.412587 11.2271 77 0.0000 0.416416 11.3312 78 0.0000 0.432995 11.7824 79 0.0000 0.436515 11.8782 80 0.0000 0.441734 12.0202 81 0.0000 0.447092 12.1660 82 0.0000 0.453189 12.3319 83 0.0000 0.461911 12.5692 84 0.0000 0.476158 12.9569 85 0.0000 0.479849 13.0574 86 0.0000 0.485989 13.2244 87 0.0000 0.494911 13.4672 88 0.0000 0.499020 13.5790 89 0.0000 0.505551 13.7567 90 0.0000 0.528649 14.3853 91 0.0000 0.551448 15.0057 92 0.0000 0.566381 15.4120 93 0.0000 0.581372 15.8199 94 0.0000 0.621196 16.9036 95 0.0000 0.634218 17.2580 96 0.0000 0.640622 17.4322 97 0.0000 0.656507 17.8645 98 0.0000 0.668668 18.1954 99 0.0000 0.688154 18.7256 100 0.0000 0.695310 18.9204 101 0.0000 0.702270 19.1097 102 0.0000 0.713266 19.4089 103 0.0000 0.721516 19.6334 104 0.0000 0.737552 20.0698 105 0.0000 0.761793 20.7294 106 0.0000 0.779915 21.2226 107 0.0000 0.786075 21.3902 108 0.0000 0.795296 21.6411 109 0.0000 0.816386 22.2150 110 0.0000 0.842300 22.9201 111 0.0000 0.852379 23.1944 112 0.0000 0.865487 23.5511 113 0.0000 0.871504 23.7148 114 0.0000 0.879257 23.9258 115 0.0000 0.897298 24.4167 116 0.0000 0.926826 25.2202 117 0.0000 0.947233 25.7755 118 0.0000 0.952780 25.9265 119 0.0000 0.988388 26.8954 120 0.0000 1.004007 27.3204 121 0.0000 1.013925 27.5903 122 0.0000 1.019238 27.7349 123 0.0000 1.032356 28.0918 124 0.0000 1.042494 28.3677 125 0.0000 1.058398 28.8005 126 0.0000 1.088017 29.6064 127 0.0000 1.102805 30.0089 128 0.0000 1.122578 30.5469 129 0.0000 1.134956 30.8837 130 0.0000 1.172890 31.9160 131 0.0000 1.181181 32.1416 132 0.0000 1.191497 32.4223 133 0.0000 1.201330 32.6899 134 0.0000 1.213753 33.0279 135 0.0000 1.223741 33.2997 136 0.0000 1.233356 33.5613 137 0.0000 1.237639 33.6779 138 0.0000 1.278814 34.7983 139 0.0000 1.286719 35.0134 140 0.0000 1.311368 35.6842 141 0.0000 1.359427 36.9919 142 0.0000 1.368522 37.2394 143 0.0000 1.372464 37.3466 144 0.0000 1.391016 37.8515 145 0.0000 1.416339 38.5406 146 0.0000 1.432964 38.9929 147 0.0000 1.447334 39.3840 148 0.0000 1.459511 39.7153 149 0.0000 1.475144 40.1407 150 0.0000 1.492334 40.6085 151 0.0000 1.497521 40.7496 152 0.0000 1.503506 40.9125 153 0.0000 1.519115 41.3372 154 0.0000 1.527519 41.5659 155 0.0000 1.537725 41.8436 156 0.0000 1.553087 42.2616 157 0.0000 1.582788 43.0699 158 0.0000 1.591475 43.3062 159 0.0000 1.599141 43.5148 160 0.0000 1.614698 43.9382 161 0.0000 1.626806 44.2676 162 0.0000 1.635142 44.4945 163 0.0000 1.644634 44.7528 164 0.0000 1.667817 45.3836 165 0.0000 1.670673 45.4613 166 0.0000 1.676168 45.6108 167 0.0000 1.683492 45.8101 168 0.0000 1.713809 46.6351 169 0.0000 1.718709 46.7685 170 0.0000 1.770559 48.1794 171 0.0000 1.789660 48.6991 172 0.0000 1.825964 49.6870 173 0.0000 1.832065 49.8530 174 0.0000 1.869241 50.8646 175 0.0000 1.875470 51.0341 176 0.0000 1.885624 51.3104 177 0.0000 1.938193 52.7409 178 0.0000 1.951166 53.0939 179 0.0000 1.988173 54.1009 180 0.0000 2.006348 54.5955 181 0.0000 2.016634 54.8754 182 0.0000 2.051987 55.8374 183 0.0000 2.058379 56.0113 184 0.0000 2.082925 56.6793 185 0.0000 2.107319 57.3431 186 0.0000 2.131463 58.0001 187 0.0000 2.141475 58.2725 188 0.0000 2.169645 59.0390 189 0.0000 2.171578 59.0916 190 0.0000 2.201052 59.8937 191 0.0000 2.205324 60.0099 192 0.0000 2.214157 60.2503 193 0.0000 2.253830 61.3298 194 0.0000 2.265805 61.6557 195 0.0000 2.287400 62.2433 196 0.0000 2.300779 62.6074 197 0.0000 2.329033 63.3762 198 0.0000 2.362648 64.2909 199 0.0000 2.370240 64.4975 200 0.0000 2.376057 64.6558 201 0.0000 2.398187 65.2580 202 0.0000 2.442509 66.4641 203 0.0000 2.452340 66.7316 204 0.0000 2.475600 67.3645 205 0.0000 2.483904 67.5905 206 0.0000 2.497237 67.9533 207 0.0000 2.513263 68.3894 208 0.0000 2.517313 68.4996 209 0.0000 2.537517 69.0494 210 0.0000 2.552765 69.4643 211 0.0000 2.576540 70.1112 212 0.0000 2.581545 70.2474 213 0.0000 2.585761 70.3621 214 0.0000 2.621607 71.3376 215 0.0000 2.625581 71.4457 216 0.0000 2.642071 71.8944 217 0.0000 2.646787 72.0227 218 0.0000 2.651880 72.1613 219 0.0000 2.662436 72.4486 220 0.0000 2.671582 72.6974 221 0.0000 2.694837 73.3303 222 0.0000 2.703968 73.5787 223 0.0000 2.730843 74.3100 224 0.0000 2.737191 74.4828 225 0.0000 2.751497 74.8720 226 0.0000 2.759042 75.0774 227 0.0000 2.779614 75.6371 228 0.0000 2.782994 75.7291 229 0.0000 2.797872 76.1340 230 0.0000 2.804421 76.3122 231 0.0000 2.812736 76.5384 232 0.0000 2.825485 76.8854 233 0.0000 2.849252 77.5321 234 0.0000 2.867189 78.0202 235 0.0000 2.903337 79.0038 236 0.0000 2.921434 79.4963 237 0.0000 2.938193 79.9523 238 0.0000 2.976710 81.0004 239 0.0000 2.985240 81.2325 240 0.0000 3.002218 81.6945 241 0.0000 3.012473 81.9736 242 0.0000 3.024669 82.3054 243 0.0000 3.033090 82.5346 244 0.0000 3.052485 83.0624 245 0.0000 3.078338 83.7658 246 0.0000 3.090394 84.0939 247 0.0000 3.097690 84.2924 248 0.0000 3.109315 84.6088 249 0.0000 3.116142 84.7945 250 0.0000 3.131104 85.2017 251 0.0000 3.135609 85.3243 252 0.0000 3.145501 85.5934 253 0.0000 3.152444 85.7824 254 0.0000 3.168157 86.2099 255 0.0000 3.187196 86.7280 256 0.0000 3.203451 87.1703 257 0.0000 3.212088 87.4054 258 0.0000 3.226622 87.8008 259 0.0000 3.244517 88.2878 260 0.0000 3.251996 88.4913 261 0.0000 3.261732 88.7562 262 0.0000 3.283379 89.3453 263 0.0000 3.293260 89.6142 264 0.0000 3.309649 90.0601 265 0.0000 3.333115 90.6987 266 0.0000 3.346441 91.0613 267 0.0000 3.363577 91.5276 268 0.0000 3.374437 91.8231 269 0.0000 3.377745 91.9131 270 0.0000 3.396108 92.4128 271 0.0000 3.425587 93.2150 272 0.0000 3.441097 93.6370 273 0.0000 3.455033 94.0162 274 0.0000 3.476460 94.5993 275 0.0000 3.487215 94.8919 276 0.0000 3.510522 95.5262 277 0.0000 3.518070 95.7316 278 0.0000 3.524882 95.9169 279 0.0000 3.543982 96.4367 280 0.0000 3.606284 98.1320 281 0.0000 3.630811 98.7994 282 0.0000 3.659869 99.5901 283 0.0000 3.668010 99.8116 284 0.0000 3.703479 100.7768 285 0.0000 3.716592 101.1336 286 0.0000 3.742866 101.8486 287 0.0000 3.787702 103.0686 288 0.0000 3.801605 103.4469 289 0.0000 3.852324 104.8271 290 0.0000 3.863598 105.1339 291 0.0000 3.893937 105.9594 292 0.0000 3.900310 106.1328 293 0.0000 3.942653 107.2850 294 0.0000 3.972785 108.1050 295 0.0000 4.007148 109.0400 296 0.0000 4.023903 109.4960 297 0.0000 4.027866 109.6038 298 0.0000 4.065114 110.6174 299 0.0000 4.097945 111.5107 300 0.0000 4.135184 112.5241 301 0.0000 4.142399 112.7204 302 0.0000 4.154502 113.0497 303 0.0000 4.162475 113.2667 304 0.0000 4.179808 113.7384 305 0.0000 4.190047 114.0170 306 0.0000 4.206740 114.4712 307 0.0000 4.228140 115.0535 308 0.0000 4.263583 116.0180 309 0.0000 4.278254 116.4172 310 0.0000 4.305816 117.1672 311 0.0000 4.338663 118.0610 312 0.0000 4.377353 119.1138 313 0.0000 4.394123 119.5702 314 0.0000 4.432376 120.6111 315 0.0000 4.469052 121.6091 316 0.0000 4.486526 122.0846 317 0.0000 4.576536 124.5339 318 0.0000 4.593508 124.9957 319 0.0000 4.620336 125.7257 320 0.0000 4.683299 127.4390 321 0.0000 4.716870 128.3526 322 0.0000 4.806502 130.7916 323 0.0000 4.811831 130.9366 324 0.0000 4.845031 131.8400 325 0.0000 4.920234 133.8864 326 0.0000 4.928435 134.1095 327 0.0000 4.972246 135.3017 328 0.0000 5.046463 137.3212 329 0.0000 5.108636 139.0131 330 0.0000 5.125849 139.4814 331 0.0000 5.187926 141.1706 332 0.0000 5.250054 142.8612 333 0.0000 5.320488 144.7778 334 0.0000 5.410982 147.2403 335 0.0000 5.562202 151.3552 336 0.0000 21.935685 596.9003 337 0.0000 22.123785 602.0188 338 0.0000 22.249374 605.4363 339 0.0000 22.508133 612.4774 340 0.0000 22.535733 613.2285 341 0.0000 22.599074 614.9521 342 0.0000 22.642447 616.1323 343 0.0000 23.009144 626.1106 344 0.0000 23.515930 639.9010 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.055705 -273.6296 1 1.0000 -10.039610 -273.1917 2 1.0000 -10.038927 -273.1731 3 1.0000 -10.037698 -273.1397 4 1.0000 -10.036296 -273.1015 5 1.0000 -10.035914 -273.0911 6 1.0000 -10.027402 -272.8595 7 1.0000 -10.026613 -272.8380 8 1.0000 -9.996492 -272.0184 9 1.0000 -0.838904 -22.8277 10 1.0000 -0.817681 -22.2502 11 1.0000 -0.717163 -19.5150 12 1.0000 -0.708400 -19.2765 13 1.0000 -0.661058 -17.9883 14 1.0000 -0.576179 -15.6786 15 1.0000 -0.569032 -15.4841 16 1.0000 -0.504240 -13.7211 17 1.0000 -0.492328 -13.3969 18 1.0000 -0.454228 -12.3602 19 1.0000 -0.448860 -12.2141 20 1.0000 -0.425869 -11.5885 21 1.0000 -0.423113 -11.5135 22 1.0000 -0.398883 -10.8542 23 1.0000 -0.389456 -10.5976 24 1.0000 -0.361940 -9.8489 25 1.0000 -0.353503 -9.6193 26 1.0000 -0.351355 -9.5609 27 1.0000 -0.326637 -8.8882 28 1.0000 -0.317608 -8.6426 29 1.0000 -0.248568 -6.7639 30 1.0000 -0.245694 -6.6857 31 1.0000 -0.242022 -6.5858 32 0.0000 -0.081525 -2.2184 33 0.0000 -0.025420 -0.6917 34 0.0000 -0.018003 -0.4899 35 0.0000 0.031340 0.8528 36 0.0000 0.042829 1.1654 37 0.0000 0.059357 1.6152 38 0.0000 0.065512 1.7827 39 0.0000 0.085223 2.3190 40 0.0000 0.086982 2.3669 41 0.0000 0.101719 2.7679 42 0.0000 0.107925 2.9368 43 0.0000 0.118780 3.2322 44 0.0000 0.125257 3.4084 45 0.0000 0.128926 3.5083 46 0.0000 0.138297 3.7632 47 0.0000 0.147233 4.0064 48 0.0000 0.161379 4.3914 49 0.0000 0.163897 4.4599 50 0.0000 0.178474 4.8565 51 0.0000 0.197595 5.3768 52 0.0000 0.199442 5.4271 53 0.0000 0.205929 5.6036 54 0.0000 0.213300 5.8042 55 0.0000 0.219721 5.9789 56 0.0000 0.225344 6.1319 57 0.0000 0.236793 6.4435 58 0.0000 0.239046 6.5048 59 0.0000 0.258974 7.0470 60 0.0000 0.264645 7.2014 61 0.0000 0.279022 7.5926 62 0.0000 0.297947 8.1075 63 0.0000 0.299594 8.1524 64 0.0000 0.314103 8.5472 65 0.0000 0.321495 8.7483 66 0.0000 0.330068 8.9816 67 0.0000 0.344087 9.3631 68 0.0000 0.348391 9.4802 69 0.0000 0.356647 9.7049 70 0.0000 0.366236 9.9658 71 0.0000 0.374035 10.1780 72 0.0000 0.378117 10.2891 73 0.0000 0.395063 10.7502 74 0.0000 0.401207 10.9174 75 0.0000 0.407648 11.0927 76 0.0000 0.412814 11.2332 77 0.0000 0.417416 11.3585 78 0.0000 0.434554 11.8248 79 0.0000 0.437185 11.8964 80 0.0000 0.446057 12.1378 81 0.0000 0.448498 12.2043 82 0.0000 0.454927 12.3792 83 0.0000 0.466729 12.7003 84 0.0000 0.477835 13.0026 85 0.0000 0.480589 13.0775 86 0.0000 0.487879 13.2759 87 0.0000 0.499335 13.5876 88 0.0000 0.501720 13.6525 89 0.0000 0.508878 13.8473 90 0.0000 0.530796 14.4437 91 0.0000 0.553316 15.0565 92 0.0000 0.568806 15.4780 93 0.0000 0.582659 15.8550 94 0.0000 0.623148 16.9567 95 0.0000 0.634344 17.2614 96 0.0000 0.645459 17.5638 97 0.0000 0.658228 17.9113 98 0.0000 0.669660 18.2224 99 0.0000 0.692326 18.8391 100 0.0000 0.699953 19.0467 101 0.0000 0.704549 19.1718 102 0.0000 0.717966 19.5369 103 0.0000 0.722219 19.6526 104 0.0000 0.738746 20.1023 105 0.0000 0.764741 20.8097 106 0.0000 0.781160 21.2565 107 0.0000 0.788423 21.4541 108 0.0000 0.798645 21.7322 109 0.0000 0.818124 22.2623 110 0.0000 0.844539 22.9811 111 0.0000 0.855492 23.2791 112 0.0000 0.866972 23.5915 113 0.0000 0.872629 23.7455 114 0.0000 0.881969 23.9996 115 0.0000 0.900357 24.5000 116 0.0000 0.932044 25.3622 117 0.0000 0.952872 25.9290 118 0.0000 0.959669 26.1139 119 0.0000 0.989152 26.9162 120 0.0000 1.007726 27.4216 121 0.0000 1.019207 27.7340 122 0.0000 1.025397 27.9025 123 0.0000 1.034958 28.1626 124 0.0000 1.043331 28.3905 125 0.0000 1.061272 28.8787 126 0.0000 1.092277 29.7224 127 0.0000 1.114979 30.3401 128 0.0000 1.130456 30.7613 129 0.0000 1.145412 31.1683 130 0.0000 1.179569 32.0977 131 0.0000 1.184915 32.2432 132 0.0000 1.195091 32.5201 133 0.0000 1.201977 32.7074 134 0.0000 1.218734 33.1634 135 0.0000 1.228674 33.4339 136 0.0000 1.238849 33.7108 137 0.0000 1.243195 33.8291 138 0.0000 1.284964 34.9657 139 0.0000 1.293184 35.1893 140 0.0000 1.316483 35.8233 141 0.0000 1.364360 37.1261 142 0.0000 1.371926 37.3320 143 0.0000 1.376060 37.4445 144 0.0000 1.394972 37.9591 145 0.0000 1.420433 38.6519 146 0.0000 1.441040 39.2127 147 0.0000 1.449244 39.4359 148 0.0000 1.462508 39.7969 149 0.0000 1.476912 40.1888 150 0.0000 1.498214 40.7685 151 0.0000 1.505024 40.9538 152 0.0000 1.507870 41.0312 153 0.0000 1.528247 41.5857 154 0.0000 1.531511 41.6745 155 0.0000 1.542403 41.9709 156 0.0000 1.556153 42.3451 157 0.0000 1.586210 43.1630 158 0.0000 1.595575 43.4178 159 0.0000 1.610251 43.8172 160 0.0000 1.621080 44.1118 161 0.0000 1.629761 44.3480 162 0.0000 1.639736 44.6195 163 0.0000 1.649409 44.8827 164 0.0000 1.669372 45.4259 165 0.0000 1.673180 45.5295 166 0.0000 1.678404 45.6717 167 0.0000 1.684507 45.8378 168 0.0000 1.718960 46.7753 169 0.0000 1.723270 46.8926 170 0.0000 1.775616 48.3170 171 0.0000 1.794917 48.8422 172 0.0000 1.826731 49.7079 173 0.0000 1.843784 50.1719 174 0.0000 1.877731 51.0957 175 0.0000 1.881467 51.1973 176 0.0000 1.887694 51.3668 177 0.0000 1.941197 52.8227 178 0.0000 1.955817 53.2205 179 0.0000 1.994214 54.2653 180 0.0000 2.010877 54.7188 181 0.0000 2.018713 54.9320 182 0.0000 2.054519 55.9063 183 0.0000 2.059662 56.0462 184 0.0000 2.086350 56.7725 185 0.0000 2.112583 57.4863 186 0.0000 2.135548 58.1112 187 0.0000 2.150590 58.5205 188 0.0000 2.172565 59.1185 189 0.0000 2.174875 59.1813 190 0.0000 2.203644 59.9642 191 0.0000 2.209161 60.1143 192 0.0000 2.216394 60.3112 193 0.0000 2.259788 61.4920 194 0.0000 2.274203 61.8842 195 0.0000 2.297422 62.5160 196 0.0000 2.306221 62.7555 197 0.0000 2.332775 63.4780 198 0.0000 2.370645 64.5085 199 0.0000 2.375713 64.6464 200 0.0000 2.387402 64.9645 201 0.0000 2.402459 65.3742 202 0.0000 2.452592 66.7384 203 0.0000 2.459708 66.9321 204 0.0000 2.482998 67.5658 205 0.0000 2.489272 67.7365 206 0.0000 2.498856 67.9973 207 0.0000 2.518278 68.5258 208 0.0000 2.522479 68.6402 209 0.0000 2.543790 69.2201 210 0.0000 2.558129 69.6102 211 0.0000 2.578830 70.1735 212 0.0000 2.583227 70.2932 213 0.0000 2.586575 70.3843 214 0.0000 2.625273 71.4373 215 0.0000 2.627318 71.4930 216 0.0000 2.643856 71.9430 217 0.0000 2.647905 72.0532 218 0.0000 2.655311 72.2547 219 0.0000 2.667877 72.5966 220 0.0000 2.678581 72.8879 221 0.0000 2.696236 73.3683 222 0.0000 2.706225 73.6401 223 0.0000 2.735117 74.4263 224 0.0000 2.739682 74.5505 225 0.0000 2.752608 74.9023 226 0.0000 2.766759 75.2873 227 0.0000 2.784858 75.7798 228 0.0000 2.787290 75.8460 229 0.0000 2.799428 76.1763 230 0.0000 2.809085 76.4391 231 0.0000 2.816118 76.6305 232 0.0000 2.826589 76.9154 233 0.0000 2.852291 77.6148 234 0.0000 2.870004 78.0968 235 0.0000 2.906818 79.0985 236 0.0000 2.927396 79.6585 237 0.0000 2.943420 80.0945 238 0.0000 2.980037 81.0909 239 0.0000 2.993475 81.4566 240 0.0000 3.007289 81.8325 241 0.0000 3.018431 82.1357 242 0.0000 3.032577 82.5206 243 0.0000 3.039024 82.6960 244 0.0000 3.060682 83.2854 245 0.0000 3.080941 83.8367 246 0.0000 3.092690 84.1564 247 0.0000 3.099737 84.3481 248 0.0000 3.111092 84.6571 249 0.0000 3.117079 84.8200 250 0.0000 3.134014 85.2808 251 0.0000 3.139847 85.4396 252 0.0000 3.148947 85.6872 253 0.0000 3.158746 85.9538 254 0.0000 3.172935 86.3399 255 0.0000 3.192113 86.8618 256 0.0000 3.208501 87.3078 257 0.0000 3.225670 87.7749 258 0.0000 3.235028 88.0296 259 0.0000 3.248611 88.3992 260 0.0000 3.254233 88.5522 261 0.0000 3.270374 88.9914 262 0.0000 3.286407 89.4277 263 0.0000 3.308216 90.0211 264 0.0000 3.315265 90.2130 265 0.0000 3.339035 90.8598 266 0.0000 3.349507 91.1447 267 0.0000 3.366299 91.6017 268 0.0000 3.376708 91.8849 269 0.0000 3.379119 91.9505 270 0.0000 3.398219 92.4702 271 0.0000 3.426633 93.2434 272 0.0000 3.443986 93.7156 273 0.0000 3.455799 94.0371 274 0.0000 3.476872 94.6105 275 0.0000 3.489869 94.9642 276 0.0000 3.512734 95.5864 277 0.0000 3.519640 95.7743 278 0.0000 3.529424 96.0405 279 0.0000 3.553940 96.7076 280 0.0000 3.613666 98.3328 281 0.0000 3.636124 98.9440 282 0.0000 3.662200 99.6535 283 0.0000 3.674388 99.9852 284 0.0000 3.705169 100.8228 285 0.0000 3.727020 101.4174 286 0.0000 3.746863 101.9573 287 0.0000 3.795212 103.2730 288 0.0000 3.812501 103.7434 289 0.0000 3.860537 105.0506 290 0.0000 3.880889 105.6044 291 0.0000 3.899910 106.1219 292 0.0000 3.902861 106.2022 293 0.0000 3.948751 107.4510 294 0.0000 3.975377 108.1755 295 0.0000 4.009593 109.1066 296 0.0000 4.025569 109.5413 297 0.0000 4.032166 109.7208 298 0.0000 4.073402 110.8429 299 0.0000 4.109145 111.8155 300 0.0000 4.137528 112.5879 301 0.0000 4.144951 112.7899 302 0.0000 4.155605 113.0798 303 0.0000 4.163614 113.2977 304 0.0000 4.181501 113.7844 305 0.0000 4.194037 114.1256 306 0.0000 4.208600 114.5218 307 0.0000 4.231947 115.1571 308 0.0000 4.265573 116.0721 309 0.0000 4.280696 116.4837 310 0.0000 4.308747 117.2470 311 0.0000 4.350559 118.3847 312 0.0000 4.384455 119.3071 313 0.0000 4.404680 119.8574 314 0.0000 4.440716 120.8380 315 0.0000 4.474970 121.7701 316 0.0000 4.499985 122.4508 317 0.0000 4.577768 124.5674 318 0.0000 4.594104 125.0119 319 0.0000 4.622490 125.7844 320 0.0000 4.684283 127.4658 321 0.0000 4.722374 128.5023 322 0.0000 4.809498 130.8731 323 0.0000 4.826674 131.3405 324 0.0000 4.849035 131.9490 325 0.0000 4.923683 133.9802 326 0.0000 4.938346 134.3792 327 0.0000 4.990608 135.8013 328 0.0000 5.055063 137.5552 329 0.0000 5.111864 139.1009 330 0.0000 5.128487 139.5532 331 0.0000 5.194327 141.3448 332 0.0000 5.251139 142.8908 333 0.0000 5.322251 144.8258 334 0.0000 5.412402 147.2790 335 0.0000 5.562896 151.3741 336 0.0000 21.935887 596.9058 337 0.0000 22.129120 602.1640 338 0.0000 22.250384 605.4637 339 0.0000 22.508312 612.4823 340 0.0000 22.535804 613.2304 341 0.0000 22.599299 614.9582 342 0.0000 22.642467 616.1329 343 0.0000 23.009262 626.1138 344 0.0000 23.522138 640.0699 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.104834 0.670217 1 C : -0.200562 -0.024365 2 H : 0.136098 0.045927 3 H : 0.115657 0.229229 4 H : 0.145068 0.028426 5 C : -0.404233 -0.022119 6 H : 0.134643 0.001623 7 H : 0.129115 0.048826 8 H : 0.121669 0.002994 9 C : 0.160276 -0.017304 10 C : -0.217327 0.021752 11 H : 0.136330 -0.000543 12 C : -0.136334 -0.002097 13 H : 0.126677 0.000643 14 C : -0.150546 0.012766 15 H : 0.134360 -0.000832 16 C : -0.134869 -0.005328 17 H : 0.131944 -0.000216 18 C : -0.239221 0.008263 19 H : 0.116091 0.002139 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.117448 s : 3.117448 pz : 0.878841 p : 2.812801 px : 0.965550 py : 0.968410 dz2 : 0.048877 d : 0.165813 dxz : 0.031241 dyz : 0.021663 dx2y2 : 0.030322 dxy : 0.033711 f0 : 0.000774 f : 0.008772 f+1 : 0.002484 f-1 : 0.001556 f+2 : 0.000695 f-2 : 0.000681 f+3 : 0.002105 f-3 : 0.000477 1 C s : 2.906654 s : 2.906654 pz : 1.022111 p : 3.165322 px : 1.090806 py : 1.052404 dz2 : 0.036605 d : 0.124614 dxz : 0.013918 dyz : 0.012075 dx2y2 : 0.027764 dxy : 0.034252 f0 : 0.000463 f : 0.003973 f+1 : 0.001106 f-1 : 0.000314 f+2 : 0.000535 f-2 : 0.000267 f+3 : 0.000767 f-3 : 0.000522 2 H s : 0.843281 s : 0.843281 pz : 0.012201 p : 0.020621 px : 0.004314 py : 0.004106 3 H s : 0.862168 s : 0.862168 pz : 0.005241 p : 0.022176 px : 0.004837 py : 0.012098 4 H s : 0.834465 s : 0.834465 pz : 0.004169 p : 0.020468 px : 0.010382 py : 0.005917 5 C s : 3.240273 s : 3.240273 pz : 0.944856 p : 3.102354 px : 1.085901 py : 1.071597 dz2 : 0.007922 d : 0.058004 dxz : 0.016944 dyz : 0.018448 dx2y2 : 0.004689 dxy : 0.010000 f0 : 0.001004 f : 0.003603 f+1 : 0.000936 f-1 : 0.000737 f+2 : 0.000167 f-2 : 0.000082 f+3 : 0.000057 f-3 : 0.000621 6 H s : 0.845222 s : 0.845222 pz : 0.004680 p : 0.020135 px : 0.008463 py : 0.006992 7 H s : 0.850017 s : 0.850017 pz : 0.006546 p : 0.020868 px : 0.004470 py : 0.009853 8 H s : 0.857524 s : 0.857524 pz : 0.005456 p : 0.020807 px : 0.009268 py : 0.006083 9 C s : 3.199915 s : 3.199915 pz : 0.888222 p : 2.518354 px : 0.828724 py : 0.801408 dz2 : 0.015393 d : 0.114306 dxz : 0.019898 dyz : 0.013825 dx2y2 : 0.027944 dxy : 0.037245 f0 : 0.000448 f : 0.007150 f+1 : 0.000802 f-1 : 0.001328 f+2 : 0.000879 f-2 : 0.001139 f+3 : 0.001631 f-3 : 0.000923 10 C s : 3.192044 s : 3.192044 pz : 0.987397 p : 2.920726 px : 0.990512 py : 0.942818 dz2 : 0.010834 d : 0.097492 dxz : 0.016817 dyz : 0.014213 dx2y2 : 0.027678 dxy : 0.027950 f0 : 0.000761 f : 0.007065 f+1 : 0.000378 f-1 : 0.001442 f+2 : 0.000737 f-2 : 0.001268 f+3 : 0.001662 f-3 : 0.000816 11 H s : 0.841063 s : 0.841063 pz : 0.005782 p : 0.022607 px : 0.011386 py : 0.005438 12 C s : 3.195568 s : 3.195568 pz : 0.953757 p : 2.838653 px : 0.911301 py : 0.973594 dz2 : 0.007427 d : 0.094889 dxz : 0.021814 dyz : 0.010649 dx2y2 : 0.034861 dxy : 0.020139 f0 : 0.000872 f : 0.007224 f+1 : 0.001037 f-1 : 0.000624 f+2 : 0.000891 f-2 : 0.001048 f+3 : 0.001908 f-3 : 0.000844 13 H s : 0.851463 s : 0.851463 pz : 0.006974 p : 0.021861 px : 0.003790 py : 0.011096 14 C s : 3.178550 s : 3.178550 pz : 0.967530 p : 2.871489 px : 0.965680 py : 0.938279 dz2 : 0.013256 d : 0.093419 dxz : 0.014686 dyz : 0.012638 dx2y2 : 0.019624 dxy : 0.033214 f0 : 0.000529 f : 0.007089 f+1 : 0.000813 f-1 : 0.001505 f+2 : 0.000811 f-2 : 0.001037 f+3 : 0.001403 f-3 : 0.000991 15 H s : 0.843605 s : 0.843605 pz : 0.004952 p : 0.022035 px : 0.010376 py : 0.006707 16 C s : 3.148049 s : 3.148049 pz : 0.966366 p : 2.887194 px : 0.963596 py : 0.957232 dz2 : 0.010856 d : 0.092659 dxz : 0.015258 dyz : 0.013823 dx2y2 : 0.026286 dxy : 0.026436 f0 : 0.000746 f : 0.006968 f+1 : 0.000409 f-1 : 0.001476 f+2 : 0.000680 f-2 : 0.001243 f+3 : 0.001693 f-3 : 0.000721 17 H s : 0.845663 s : 0.845663 pz : 0.005580 p : 0.022393 px : 0.011515 py : 0.005299 18 C s : 3.258289 s : 3.258289 pz : 0.968439 p : 2.872021 px : 0.932262 py : 0.971321 dz2 : 0.008130 d : 0.101807 dxz : 0.021181 dyz : 0.011214 dx2y2 : 0.040177 dxy : 0.021105 f0 : 0.000855 f : 0.007104 f+1 : 0.001022 f-1 : 0.000612 f+2 : 0.000889 f-2 : 0.001020 f+3 : 0.001832 f-3 : 0.000874 19 H s : 0.861815 s : 0.861815 pz : 0.006958 p : 0.022094 px : 0.003895 py : 0.011240 SPIN 0 C s : 0.036160 s : 0.036160 pz : 0.108723 p : 0.626120 px : 0.055166 py : 0.462231 dz2 : 0.000990 d : 0.008473 dxz : 0.003295 dyz : 0.002602 dx2y2 : 0.003480 dxy : -0.001893 f0 : 0.000012 f : -0.000536 f+1 : -0.000004 f-1 : -0.000165 f+2 : -0.000216 f-2 : -0.000018 f+3 : -0.000016 f-3 : -0.000129 1 C s : -0.012130 s : -0.012130 pz : -0.010668 p : -0.061061 px : -0.004233 py : -0.046160 dz2 : 0.012110 d : 0.047433 dxz : 0.000805 dyz : 0.000724 dx2y2 : 0.009156 dxy : 0.024638 f0 : 0.000049 f : 0.001393 f+1 : 0.000402 f-1 : 0.000064 f+2 : 0.000385 f-2 : 0.000036 f+3 : 0.000247 f-3 : 0.000210 2 H s : 0.046233 s : 0.046233 pz : -0.000283 p : -0.000306 px : 0.000079 py : -0.000102 3 H s : 0.229427 s : 0.229427 pz : 0.000183 p : -0.000199 px : 0.000343 py : -0.000724 4 H s : 0.028765 s : 0.028765 pz : 0.000031 p : -0.000338 px : -0.000199 py : -0.000171 5 C s : -0.007026 s : -0.007026 pz : -0.013881 p : -0.025305 px : -0.001092 py : -0.010331 dz2 : 0.001040 d : 0.009669 dxz : 0.000411 dyz : 0.007688 dx2y2 : 0.000274 dxy : 0.000256 f0 : 0.000026 f : 0.000542 f+1 : 0.000044 f-1 : 0.000390 f+2 : 0.000048 f-2 : 0.000023 f+3 : 0.000005 f-3 : 0.000005 6 H s : 0.001690 s : 0.001690 pz : -0.000028 p : -0.000067 px : 0.000002 py : -0.000041 7 H s : 0.048881 s : 0.048881 pz : -0.000010 p : -0.000055 px : 0.000078 py : -0.000123 8 H s : 0.003038 s : 0.003038 pz : -0.000061 p : -0.000044 px : 0.000021 py : -0.000005 9 C s : -0.011844 s : -0.011844 pz : -0.000475 p : -0.009454 px : -0.003902 py : -0.005077 dz2 : 0.000224 d : 0.003841 dxz : 0.000355 dyz : -0.000112 dx2y2 : 0.002798 dxy : 0.000576 f0 : 0.000015 f : 0.000153 f+1 : 0.000013 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000023 f+3 : 0.000079 f-3 : 0.000011 10 C s : -0.000467 s : -0.000467 pz : 0.015770 p : 0.022251 px : 0.002431 py : 0.004049 dz2 : -0.000133 d : -0.000011 dxz : -0.000267 dyz : 0.000145 dx2y2 : 0.000408 dxy : -0.000163 f0 : -0.000008 f : -0.000021 f+1 : -0.000004 f-1 : -0.000011 f+2 : -0.000001 f-2 : 0.000011 f+3 : -0.000002 f-3 : -0.000005 11 H s : -0.000703 s : -0.000703 pz : 0.000120 p : 0.000160 px : 0.000041 py : -0.000001 12 C s : -0.000362 s : -0.000362 pz : -0.000828 p : -0.002503 px : -0.000177 py : -0.001498 dz2 : 0.000015 d : 0.000729 dxz : 0.000442 dyz : 0.000151 dx2y2 : 0.000084 dxy : 0.000036 f0 : 0.000001 f : 0.000040 f+1 : 0.000021 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000012 f+3 : 0.000002 f-3 : 0.000001 13 H s : 0.000652 s : 0.000652 pz : -0.000008 p : -0.000009 px : 0.000005 py : -0.000005 14 C s : 0.000682 s : 0.000682 pz : 0.007405 p : 0.012025 px : 0.000972 py : 0.003648 dz2 : 0.000001 d : 0.000083 dxz : -0.000002 dyz : 0.000052 dx2y2 : -0.000028 dxy : 0.000061 f0 : -0.000005 f : -0.000024 f+1 : -0.000003 f-1 : -0.000012 f+2 : -0.000003 f-2 : -0.000003 f+3 : 0.000000 f-3 : 0.000001 15 H s : -0.000906 s : -0.000906 pz : 0.000054 p : 0.000074 px : 0.000003 py : 0.000017 16 C s : -0.001745 s : -0.001745 pz : -0.001238 p : -0.004051 px : -0.001565 py : -0.001247 dz2 : 0.000090 d : 0.000444 dxz : 0.000078 dyz : 0.000069 dx2y2 : 0.000276 dxy : -0.000069 f0 : 0.000005 f : 0.000023 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000004 f-2 : 0.000000 f+3 : 0.000008 f-3 : 0.000003 17 H s : -0.000199 s : -0.000199 pz : -0.000015 p : -0.000017 px : -0.000001 py : -0.000001 18 C s : 0.006347 s : 0.006347 pz : 0.003105 p : 0.002109 px : -0.001423 py : 0.000427 dz2 : 0.000006 d : -0.000159 dxz : 0.000038 dyz : -0.000058 dx2y2 : -0.000094 dxy : -0.000050 f0 : -0.000005 f : -0.000033 f+1 : -0.000002 f-1 : -0.000005 f+2 : -0.000009 f-2 : -0.000004 f+3 : -0.000003 f-3 : -0.000005 19 H s : 0.002071 s : 0.002071 pz : 0.000049 p : 0.000068 px : 0.000008 py : 0.000011 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.237085 0.531823 1 C : -0.384128 0.176632 2 H : 0.185673 0.030013 3 H : 0.190946 0.134479 4 H : 0.190302 0.020416 5 C : -0.273740 0.035221 6 H : 0.131811 0.001783 7 H : 0.133689 0.027656 8 H : 0.126953 0.002615 9 C : -0.053217 0.010431 10 C : -0.152280 0.012894 11 H : 0.151381 0.000468 12 C : -0.151226 0.001226 13 H : 0.150501 0.000328 14 C : -0.157090 0.008831 15 H : 0.149856 -0.000030 16 C : -0.152888 -0.000054 17 H : 0.149514 -0.000085 18 C : -0.148853 0.005253 19 H : 0.149882 0.000101 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.751069 s : 2.751069 pz : 0.940222 p : 2.807063 px : 0.993457 py : 0.873384 dz2 : 0.175895 d : 0.587337 dxz : 0.110552 dyz : 0.078049 dx2y2 : 0.109494 dxy : 0.113347 f0 : 0.010171 f : 0.091616 f+1 : 0.020542 f-1 : 0.010151 f+2 : 0.008097 f-2 : 0.013496 f+3 : 0.017050 f-3 : 0.012108 1 C s : 2.727766 s : 2.727766 pz : 0.978932 p : 3.078606 px : 1.102906 py : 0.996767 dz2 : 0.165064 d : 0.506898 dxz : 0.060986 dyz : 0.049942 dx2y2 : 0.120750 dxy : 0.110156 f0 : 0.007730 f : 0.070859 f+1 : 0.013421 f-1 : 0.004375 f+2 : 0.009618 f-2 : 0.011626 f+3 : 0.010541 f-3 : 0.013548 2 H s : 0.760027 s : 0.760027 pz : 0.031682 p : 0.054300 px : 0.011617 py : 0.011001 3 H s : 0.749850 s : 0.749850 pz : 0.014471 p : 0.059204 px : 0.012237 py : 0.032495 4 H s : 0.755627 s : 0.755627 pz : 0.011036 p : 0.054070 px : 0.025994 py : 0.017041 5 C s : 2.850241 s : 2.850241 pz : 1.007291 p : 3.154537 px : 1.074260 py : 1.072986 dz2 : 0.056581 d : 0.246389 dxz : 0.058265 dyz : 0.071591 dx2y2 : 0.019400 dxy : 0.040553 f0 : 0.004660 f : 0.022573 f+1 : 0.005961 f-1 : 0.004077 f+2 : 0.003348 f-2 : 0.001759 f+3 : 0.000274 f-3 : 0.002493 6 H s : 0.808058 s : 0.808058 pz : 0.012666 p : 0.060132 px : 0.026810 py : 0.020655 7 H s : 0.805201 s : 0.805201 pz : 0.017491 p : 0.061109 px : 0.012909 py : 0.030710 8 H s : 0.813285 s : 0.813285 pz : 0.013911 p : 0.059762 px : 0.028662 py : 0.017190 9 C s : 2.787335 s : 2.787335 pz : 0.896812 p : 2.820644 px : 0.953309 py : 0.970522 dz2 : 0.055319 d : 0.402476 dxz : 0.062016 dyz : 0.057717 dx2y2 : 0.101807 dxy : 0.125617 f0 : 0.003555 f : 0.042762 f+1 : 0.004203 f-1 : 0.004430 f+2 : 0.005955 f-2 : 0.006643 f+3 : 0.011225 f-3 : 0.006750 10 C s : 2.769864 s : 2.769864 pz : 0.934326 p : 2.958942 px : 1.010818 py : 1.013798 dz2 : 0.040067 d : 0.382104 dxz : 0.059101 dyz : 0.059111 dx2y2 : 0.112591 dxy : 0.111233 f0 : 0.004154 f : 0.041370 f+1 : 0.002899 f-1 : 0.004489 f+2 : 0.004935 f-2 : 0.007080 f+3 : 0.011325 f-3 : 0.006489 11 H s : 0.786184 s : 0.786184 pz : 0.016079 p : 0.062435 px : 0.031089 py : 0.015267 12 C s : 2.771762 s : 2.771762 pz : 0.914794 p : 2.949583 px : 1.063879 py : 0.970910 dz2 : 0.027529 d : 0.387536 dxz : 0.084029 dyz : 0.042029 dx2y2 : 0.136681 dxy : 0.097268 f0 : 0.003694 f : 0.042345 f+1 : 0.006603 f-1 : 0.001277 f+2 : 0.003695 f-2 : 0.007641 f+3 : 0.012591 f-3 : 0.006844 13 H s : 0.788403 s : 0.788403 pz : 0.018931 p : 0.061097 px : 0.011177 py : 0.030989 14 C s : 2.771366 s : 2.771366 pz : 0.934038 p : 2.958933 px : 1.015883 py : 1.009011 dz2 : 0.052210 d : 0.384516 dxz : 0.056400 dyz : 0.053368 dx2y2 : 0.092628 dxy : 0.129910 f0 : 0.003481 f : 0.042275 f+1 : 0.004206 f-1 : 0.004538 f+2 : 0.006065 f-2 : 0.006510 f+3 : 0.010384 f-3 : 0.007092 15 H s : 0.789097 s : 0.789097 pz : 0.013871 p : 0.061046 px : 0.028591 py : 0.018585 16 C s : 2.772294 s : 2.772294 pz : 0.925539 p : 2.952811 px : 1.007617 py : 1.019654 dz2 : 0.042822 d : 0.385715 dxz : 0.057747 dyz : 0.059681 dx2y2 : 0.112514 dxy : 0.112951 f0 : 0.004109 f : 0.042069 f+1 : 0.002958 f-1 : 0.004787 f+2 : 0.004928 f-2 : 0.007238 f+3 : 0.011580 f-3 : 0.006470 17 H s : 0.789387 s : 0.789387 pz : 0.015440 p : 0.061099 px : 0.030883 py : 0.014776 18 C s : 2.771947 s : 2.771947 pz : 0.916543 p : 2.949996 px : 1.060772 py : 0.972680 dz2 : 0.027706 d : 0.385590 dxz : 0.080011 dyz : 0.042662 dx2y2 : 0.138395 dxy : 0.096816 f0 : 0.003660 f : 0.041321 f+1 : 0.006395 f-1 : 0.001252 f+2 : 0.003710 f-2 : 0.007397 f+3 : 0.012120 f-3 : 0.006786 19 H s : 0.788955 s : 0.788955 pz : 0.018943 p : 0.061164 px : 0.011116 py : 0.031105 SPIN 0 C s : 0.050761 s : 0.050761 pz : 0.083725 p : 0.453897 px : 0.035853 py : 0.334319 dz2 : 0.002871 d : 0.027711 dxz : 0.002723 dyz : 0.005327 dx2y2 : 0.008076 dxy : 0.008714 f0 : 0.000018 f : -0.000546 f+1 : 0.000053 f-1 : -0.000274 f+2 : -0.000127 f-2 : -0.000120 f+3 : 0.000171 f-3 : -0.000266 1 C s : 0.000848 s : 0.000848 pz : 0.000893 p : -0.011572 px : 0.000758 py : -0.013224 dz2 : 0.041622 d : 0.170353 dxz : 0.013278 dyz : 0.006229 dx2y2 : 0.042327 dxy : 0.066896 f0 : 0.000291 f : 0.017003 f+1 : 0.004835 f-1 : 0.000798 f+2 : 0.005499 f-2 : 0.000363 f+3 : 0.003475 f-3 : 0.001742 2 H s : 0.030986 s : 0.030986 pz : -0.000542 p : -0.000973 px : 0.000104 py : -0.000534 3 H s : 0.133576 s : 0.133576 pz : -0.000251 p : 0.000904 px : 0.000819 py : 0.000336 4 H s : 0.021332 s : 0.021332 pz : -0.000014 p : -0.000916 px : -0.000380 py : -0.000522 5 C s : 0.003341 s : 0.003341 pz : -0.003161 p : -0.006887 px : 0.000219 py : -0.003945 dz2 : 0.005562 d : 0.035624 dxz : 0.001420 dyz : 0.025856 dx2y2 : 0.001379 dxy : 0.001407 f0 : 0.000492 f : 0.003143 f+1 : 0.000199 f-1 : 0.001913 f+2 : 0.000450 f-2 : 0.000047 f+3 : 0.000028 f-3 : 0.000014 6 H s : 0.002051 s : 0.002051 pz : -0.000137 p : -0.000269 px : -0.000033 py : -0.000098 7 H s : 0.027464 s : 0.027464 pz : 0.000343 p : 0.000192 px : 0.000143 py : -0.000294 8 H s : 0.002966 s : 0.002966 pz : -0.000271 p : -0.000352 px : 0.000005 py : -0.000085 9 C s : 0.001063 s : 0.001063 pz : -0.001045 p : -0.003351 px : 0.000377 py : -0.002683 dz2 : 0.001975 d : 0.011905 dxz : 0.002378 dyz : -0.000009 dx2y2 : 0.004938 dxy : 0.002624 f0 : 0.000029 f : 0.000814 f+1 : 0.000181 f-1 : 0.000056 f+2 : 0.000006 f-2 : 0.000042 f+3 : 0.000473 f-3 : 0.000026 10 C s : 0.000214 s : 0.000214 pz : 0.010702 p : 0.012375 px : 0.000594 py : 0.001079 dz2 : -0.000307 d : 0.000346 dxz : -0.000471 dyz : -0.000122 dx2y2 : 0.000142 dxy : 0.001104 f0 : -0.000012 f : -0.000041 f+1 : 0.000008 f-1 : -0.000042 f+2 : -0.000013 f-2 : 0.000043 f+3 : -0.000002 f-3 : -0.000023 11 H s : -0.000087 s : -0.000087 pz : 0.000322 p : 0.000555 px : 0.000199 py : 0.000035 12 C s : -0.000064 s : -0.000064 pz : -0.000542 p : -0.001366 px : -0.000069 py : -0.000756 dz2 : 0.000033 d : 0.002435 dxz : 0.001807 dyz : 0.000393 dx2y2 : 0.000088 dxy : 0.000114 f0 : 0.000013 f : 0.000221 f+1 : 0.000084 f-1 : 0.000004 f+2 : 0.000012 f-2 : 0.000090 f+3 : 0.000006 f-3 : 0.000012 13 H s : 0.000354 s : 0.000354 pz : -0.000006 p : -0.000025 px : 0.000007 py : -0.000027 14 C s : 0.000247 s : 0.000247 pz : 0.006188 p : 0.008699 px : 0.000365 py : 0.002145 dz2 : 0.000060 d : -0.000058 dxz : -0.000118 dyz : 0.000131 dx2y2 : -0.000055 dxy : -0.000077 f0 : -0.000009 f : -0.000057 f+1 : -0.000009 f-1 : -0.000016 f+2 : -0.000013 f-2 : -0.000003 f+3 : -0.000006 f-3 : -0.000001 15 H s : -0.000288 s : -0.000288 pz : 0.000166 p : 0.000258 px : 0.000034 py : 0.000058 16 C s : -0.000202 s : -0.000202 pz : -0.001128 p : -0.001825 px : -0.000589 py : -0.000108 dz2 : 0.000458 d : 0.001785 dxz : 0.000171 dyz : 0.000409 dx2y2 : 0.000651 dxy : 0.000095 f0 : 0.000021 f : 0.000188 f+1 : 0.000006 f-1 : 0.000054 f+2 : 0.000024 f-2 : 0.000008 f+3 : 0.000052 f-3 : 0.000021 17 H s : -0.000032 s : -0.000032 pz : -0.000035 p : -0.000053 px : -0.000015 py : -0.000003 18 C s : 0.000086 s : 0.000086 pz : 0.004196 p : 0.006028 px : -0.000480 py : 0.002312 dz2 : -0.000099 d : -0.000763 dxz : 0.000001 dyz : -0.000131 dx2y2 : 0.000310 dxy : -0.000844 f0 : -0.000011 f : -0.000099 f+1 : -0.000012 f-1 : -0.000002 f+2 : -0.000017 f-2 : -0.000011 f+3 : -0.000015 f-3 : -0.000029 19 H s : -0.000082 s : -0.000082 pz : 0.000153 p : 0.000182 px : 0.000012 py : 0.000017 ***************************** * 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 6.1048 6.0000 -0.1048 3.9331 3.5004 0.4328 1 C 6.2006 6.0000 -0.2006 4.0245 4.0163 0.0081 2 H 0.8639 1.0000 0.1361 0.9540 0.9517 0.0023 3 H 0.8843 1.0000 0.1157 0.9805 0.9262 0.0543 4 H 0.8549 1.0000 0.1451 0.9549 0.9539 0.0010 5 C 6.4042 6.0000 -0.4042 3.8962 3.8951 0.0011 6 H 0.8654 1.0000 0.1346 0.9764 0.9764 0.0000 7 H 0.8709 1.0000 0.1291 0.9807 0.9783 0.0024 8 H 0.8783 1.0000 0.1217 0.9801 0.9801 0.0000 9 C 5.8397 6.0000 0.1603 3.6727 3.6719 0.0008 10 C 6.2173 6.0000 -0.2173 3.9324 3.9321 0.0002 11 H 0.8637 1.0000 0.1363 0.9660 0.9660 0.0000 12 C 6.1363 6.0000 -0.1363 3.9436 3.9435 0.0000 13 H 0.8733 1.0000 0.1267 0.9649 0.9649 0.0000 14 C 6.1505 6.0000 -0.1505 3.9293 3.9292 0.0001 15 H 0.8656 1.0000 0.1344 0.9613 0.9613 0.0000 16 C 6.1349 6.0000 -0.1349 3.9418 3.9418 0.0000 17 H 0.8681 1.0000 0.1319 0.9617 0.9617 0.0000 18 C 6.2392 6.0000 -0.2392 3.9884 3.9883 0.0001 19 H 0.8839 1.0000 0.1161 0.9710 0.9710 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.4891 B( 0-C , 3-H ) : 0.1190 B( 0-C , 5-C ) : 0.9655 B( 0-C , 9-C ) : 0.8113 B( 1-C , 2-H ) : 0.8705 B( 1-C , 3-H ) : 0.7820 B( 1-C , 4-H ) : 0.8551 B( 5-C , 6-H ) : 0.9568 B( 5-C , 7-H ) : 0.9448 B( 5-C , 8-H ) : 0.9719 B( 9-C , 10-C ) : 1.3653 B( 9-C , 18-C ) : 1.3798 B( 10-C , 11-H ) : 0.9562 B( 10-C , 12-C ) : 1.4179 B( 12-C , 13-H ) : 0.9683 B( 12-C , 14-C ) : 1.4000 B( 14-C , 15-H ) : 0.9670 B( 14-C , 16-C ) : 1.4149 B( 16-C , 17-H ) : 0.9629 B( 16-C , 18-C ) : 1.4268 B( 18-C , 19-H ) : 0.9767 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 46 sec Total time .... 46.765 sec Sum of individual times .... 46.286 sec ( 99.0%) Fock matrix formation .... 44.463 sec ( 95.1%) Split-RI-J .... 4.413 sec ( 9.9% of F) Chain of spheres X .... 31.683 sec ( 71.3% of F) XC integration .... 2.984 sec ( 6.7% of F) Basis function eval. .... 0.441 sec ( 14.8% of XC) Density eval. .... 0.740 sec ( 24.8% of XC) XC-Functional eval. .... 0.054 sec ( 1.8% of XC) XC-Potential eval. .... 1.430 sec ( 47.9% of XC) Diagonalization .... 0.322 sec ( 0.7%) Density matrix formation .... 0.027 sec ( 0.1%) Population analysis .... 0.048 sec ( 0.1%) Initial guess .... 0.311 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.232 sec ( 0.5%) Grid generation .... 0.882 sec ( 1.9%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.588531455083 ------------------------- -------------------- ************************************************************ * 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 : 0.639549804 0.260810088 0.358049520 2 C : -0.594824201 -0.300923918 -0.353587961 3 H : -0.012666095 -0.010311390 0.000686494 4 H : -0.012100422 -0.008400929 -0.003641500 5 H : -0.001787201 -0.010301124 0.000208329 6 C : 0.027376244 0.023932325 -0.003626343 7 H : 0.008128156 -0.008248165 -0.005851787 8 H : -0.000474896 0.008244307 -0.009566820 9 H : -0.010599188 -0.005146567 0.002033272 10 C : -0.022194184 0.032328761 0.008896485 11 C : 0.003239046 0.016363511 0.008227994 12 H : -0.003553218 -0.000154888 -0.000714917 13 C : 0.002166491 0.011572355 0.006891738 14 H : -0.000593127 -0.000914179 -0.000283319 15 C : -0.008536772 0.005374995 0.001679699 16 H : 0.000810776 -0.000313780 -0.000231912 17 C : -0.011089329 -0.004520253 -0.003623391 18 H : 0.001051861 0.000944334 0.000585404 19 C : -0.005429560 -0.011565896 -0.006826832 20 H : 0.000106690 0.001672798 0.000785022 Difference to translation invariance: : -0.0014191232 0.0004423864 0.0000891719 Norm of the cartesian gradient ... 1.0861376266 RMS gradient ... 0.1402197646 MAX gradient ... 0.6395498042 ------- TIMINGS ------- Total SCF gradient time ... 8.411 sec One electron gradient .... 0.084 sec ( 1.0%) Prescreening matrices .... 0.135 sec ( 1.6%) RI-J Coulomb gradient .... 0.781 sec ( 9.3%) COSX gradient .... 4.199 sec ( 49.9%) XC gradient .... 2.294 sec ( 27.3%) CPCM gradient .... 0.488 sec ( 5.8%) A-Matrix (El+Nuc) .... 0.016 sec ( 0.2%) Potential .... 0.472 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 .... -348.588531455 Eh Current gradient norm .... 1.086137627 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 .... 0.927866292 Lowest eigenvalues of augmented Hessian: -0.288766983 0.002019734 0.009039896 0.017165918 0.024006911 Length of the computed step .... 0.401903868 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.288767 iter: 1 x= -0.518587 g= 0.311229 f(x)= 0.071527 iter: 2 x= -0.710701 g= 0.133344 f(x)= 0.025617 iter: 3 x= -0.766877 g= 0.087852 f(x)= 0.004935 iter: 4 x= -0.769872 g= 0.079610 f(x)= 0.000238 iter: 5 x= -0.769879 g= 0.079210 f(x)= 0.000001 iter: 6 x= -0.769879 g= 0.079209 f(x)= 0.000000 iter: 7 x= -0.769879 g= 0.079209 f(x)= 0.000000 The output lambda is .... -0.769879 (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)= 0.0590363212 RMS(Int)= 0.0232975143 Iter 1: RMS(Cart)= 0.0177358979 RMS(Int)= 0.0084645124 Iter 2: RMS(Cart)= 0.0004385673 RMS(Int)= 0.0002898453 Iter 3: RMS(Cart)= 0.0000480172 RMS(Int)= 0.0000279643 Iter 4: RMS(Cart)= 0.0000046933 RMS(Int)= 0.0000026483 Iter 5: RMS(Cart)= 0.0000004690 RMS(Int)= 0.0000002558 Iter 6: RMS(Cart)= 0.0000000478 RMS(Int)= 0.0000000252 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0823105756 0.0001000000 NO MAX gradient 0.7874158440 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.2818079802 0.0040000000 NO ........................................................ Max(Bonds) 0.1491 Max(Angles) 1.47 Max(Dihed) 0.84 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 -0.787416 0.1491 1.2191 2. B(H 2,C 1) 1.1177 0.000879 -0.0004 1.1173 3. B(H 3,C 1) 1.1172 -0.008464 0.0041 1.1213 4. B(H 4,C 1) 1.1202 0.003837 -0.0019 1.1183 5. B(C 5,C 0) 1.5513 0.016043 -0.0076 1.5437 6. B(H 6,C 5) 1.1134 0.012586 -0.0061 1.1074 7. B(H 7,C 5) 1.1136 0.011758 -0.0057 1.1079 8. B(H 8,C 5) 1.1098 0.010341 -0.0050 1.1048 9. B(C 9,C 0) 1.8867 0.065688 -0.0399 1.8468 10. B(C 10,C 9) 1.4091 0.024514 -0.0096 1.3994 11. B(H 11,C 10) 1.0812 -0.003341 0.0015 1.0827 12. B(C 12,C 10) 1.3978 0.009149 -0.0035 1.3943 13. B(H 13,C 12) 1.0825 -0.000989 0.0005 1.0829 14. B(C 14,C 12) 1.3963 0.009720 -0.0037 1.3927 15. B(H 15,C 14) 1.0825 -0.000951 0.0004 1.0830 16. B(C 16,C 14) 1.3972 0.010526 -0.0040 1.3932 17. B(H 17,C 16) 1.0822 -0.001488 0.0007 1.0828 18. B(C 18,C 16) 1.3992 0.011154 -0.0043 1.3949 19. B(C 18,C 9) 1.4021 0.015732 -0.0061 1.3960 20. B(H 19,C 18) 1.0814 -0.001823 0.0008 1.0823 21. A(C 5,C 0,C 9) 108.20 0.015830 -0.87 107.34 22. A(C 1,C 0,C 9) 109.47 -0.007722 0.56 110.03 23. A(C 1,C 0,C 5) 114.17 -0.026502 1.47 115.64 24. A(H 3,C 1,H 4) 106.41 0.013135 -0.67 105.74 25. A(H 2,C 1,H 3) 106.29 0.015783 -0.81 105.48 26. A(H 2,C 1,H 4) 104.84 0.009120 -0.47 104.37 27. A(C 0,C 1,H 4) 113.35 -0.004621 0.26 113.60 28. A(C 0,C 1,H 3) 113.42 -0.010079 0.53 113.95 29. A(C 0,C 1,H 2) 111.88 -0.019510 0.97 112.85 30. A(H 7,C 5,H 8) 107.64 0.000420 -0.01 107.63 31. A(H 6,C 5,H 8) 107.41 0.000725 -0.02 107.39 32. A(C 0,C 5,H 8) 109.46 -0.011668 0.63 110.09 33. A(H 6,C 5,H 7) 108.98 -0.002803 0.12 109.09 34. A(C 0,C 5,H 7) 111.55 0.007660 -0.42 111.14 35. A(C 0,C 5,H 6) 111.64 0.005260 -0.29 111.36 36. A(C 10,C 9,C 18) 119.00 -0.006456 0.31 119.31 37. A(C 0,C 9,C 18) 119.00 -0.004978 0.28 119.28 38. A(C 0,C 9,C 10) 121.99 0.011435 -0.59 121.41 39. A(H 11,C 10,C 12) 118.73 -0.002563 0.13 118.87 40. A(C 9,C 10,C 12) 120.41 0.002567 -0.13 120.28 41. A(C 9,C 10,H 11) 120.86 -0.000003 0.00 120.86 42. A(H 13,C 12,C 14) 120.01 -0.000173 0.01 120.02 43. A(C 10,C 12,C 14) 120.06 -0.000603 0.03 120.10 44. A(C 10,C 12,H 13) 119.93 0.000776 -0.04 119.88 45. A(H 15,C 14,C 16) 120.08 -0.000699 0.03 120.11 46. A(C 12,C 14,C 16) 119.97 0.001622 -0.07 119.91 47. A(C 12,C 14,H 15) 119.94 -0.000923 0.04 119.98 48. A(H 17,C 16,C 18) 120.01 -0.000228 0.01 120.01 49. A(C 14,C 16,C 18) 120.10 0.001357 -0.06 120.04 50. A(C 14,C 16,H 17) 119.90 -0.001129 0.05 119.95 51. A(C 9,C 18,C 16) 120.45 0.001514 -0.08 120.37 52. A(C 16,C 18,H 19) 119.52 -0.000691 0.04 119.55 53. A(C 9,C 18,H 19) 120.03 -0.000822 0.04 120.07 54. D(H 4,C 1,C 0,C 9) 177.61 -0.002157 0.04 177.65 55. D(H 4,C 1,C 0,C 5) -60.94 -0.005651 0.34 -60.60 56. D(H 2,C 1,C 0,C 9) 59.32 0.003054 -0.22 59.10 57. D(H 2,C 1,C 0,C 5) -179.23 -0.000441 0.08 -179.14 58. D(H 3,C 1,C 0,C 5) 60.55 0.000541 0.05 60.60 59. D(H 3,C 1,C 0,C 9) -60.90 0.004035 -0.26 -61.16 60. D(H 6,C 5,C 0,C 1) 61.17 0.010815 -0.70 60.46 61. D(H 8,C 5,C 0,C 1) 179.95 0.007435 -0.49 179.46 62. D(H 8,C 5,C 0,C 9) -57.90 -0.008591 0.57 -57.33 63. D(H 7,C 5,C 0,C 1) -61.03 0.005173 -0.35 -61.38 64. D(H 7,C 5,C 0,C 9) 61.12 -0.010854 0.71 61.83 65. D(H 6,C 5,C 0,C 9) -176.68 -0.005211 0.36 -176.33 66. D(C 18,C 9,C 0,C 1) -176.86 -0.013422 0.78 -176.08 67. D(C 10,C 9,C 0,C 5) -122.18 0.014169 -0.84 -123.02 68. D(C 10,C 9,C 0,C 1) 2.81 -0.013317 0.78 3.58 69. D(C 18,C 9,C 0,C 5) 58.16 0.014065 -0.83 57.33 70. D(C 12,C 10,C 9,C 18) -0.12 0.000229 -0.02 -0.14 71. D(C 12,C 10,C 9,C 0) -179.79 0.000119 -0.01 -179.80 72. D(H 11,C 10,C 9,C 18) 179.87 0.000089 -0.01 179.87 73. D(H 11,C 10,C 9,C 0) 0.21 -0.000021 0.00 0.21 74. D(C 14,C 12,C 10,H 11) -179.93 -0.000090 0.01 -179.92 75. D(C 14,C 12,C 10,C 9) 0.06 -0.000226 0.02 0.08 76. D(H 13,C 12,C 10,H 11) 0.02 -0.000054 0.00 0.03 77. D(H 13,C 12,C 10,C 9) -179.98 -0.000190 0.01 -179.97 78. D(C 16,C 14,C 12,H 13) -179.94 0.000086 -0.01 -179.94 79. D(C 16,C 14,C 12,C 10) 0.02 0.000122 -0.01 0.01 80. D(H 15,C 14,C 12,H 13) -0.00 0.000118 -0.01 -0.01 81. D(H 15,C 14,C 12,C 10) 179.95 0.000155 -0.01 179.94 82. D(C 18,C 16,C 14,C 12) -0.04 -0.000016 0.00 -0.03 83. D(H 17,C 16,C 14,H 15) -0.04 0.000023 -0.00 -0.04 84. D(H 17,C 16,C 14,C 12) 179.89 0.000055 -0.00 179.89 85. D(C 18,C 16,C 14,H 15) -179.97 -0.000048 0.00 -179.97 86. D(H 19,C 18,C 16,H 17) -0.14 -0.000011 0.00 -0.14 87. D(C 9,C 18,C 16,H 17) -179.95 -0.000061 0.00 -179.95 88. D(C 9,C 18,C 16,C 14) -0.02 0.000009 -0.00 -0.03 89. D(H 19,C 18,C 9,C 10) -179.71 -0.000173 0.01 -179.70 90. D(H 19,C 18,C 9,C 0) -0.04 -0.000011 0.00 -0.04 91. D(H 19,C 18,C 16,C 14) 179.79 0.000059 -0.00 179.79 92. D(C 16,C 18,C 9,C 10) 0.10 -0.000123 0.01 0.11 93. D(C 16,C 18,C 9,C 0) 179.78 0.000040 -0.00 179.78 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.028476 0.185494 -0.616840 C 0.943711 0.710571 -0.101642 H 0.839509 0.825212 1.004837 H 1.164344 1.739218 -0.489561 H 1.889194 0.127790 -0.232325 C 0.056088 -0.023431 -2.143990 H 0.908389 -0.676400 -2.415066 H 0.157669 0.943880 -2.674541 H -0.864129 -0.511833 -2.511769 C -1.541578 1.190119 -0.282215 C -1.471219 2.408621 0.402433 H -0.522144 2.795504 0.751493 C -2.629275 3.145976 0.646018 H -2.567446 4.088330 1.175973 C -3.863865 2.671628 0.209790 H -4.762268 3.245343 0.400868 C -3.940826 1.458359 -0.470784 H -4.900630 1.088031 -0.808715 C -2.782715 0.720309 -0.715417 H -2.852005 -0.222782 -1.241768 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.053811 0.350534 -1.165658 1 C 6.0000 0 12.011 1.783355 1.342785 -0.192075 2 H 1.0000 0 1.008 1.586442 1.559424 1.898866 3 H 1.0000 0 1.008 2.200291 3.286646 -0.925137 4 H 1.0000 0 1.008 3.570060 0.241489 -0.439031 5 C 6.0000 0 12.011 0.105991 -0.044279 -4.051555 6 H 1.0000 0 1.008 1.716606 -1.278211 -4.563813 7 H 1.0000 0 1.008 0.297952 1.783675 -5.054150 8 H 1.0000 0 1.008 -1.632968 -0.967225 -4.746555 9 C 6.0000 0 12.011 -2.913160 2.249000 -0.533309 10 C 6.0000 0 12.011 -2.780200 4.551634 0.760487 11 H 1.0000 0 1.008 -0.986708 5.282736 1.420116 12 C 6.0000 0 12.011 -4.968610 5.945032 1.220797 13 H 1.0000 0 1.008 -4.851769 7.725825 2.222267 14 C 6.0000 0 12.011 -7.301646 5.048645 0.396446 15 H 1.0000 0 1.008 -8.999382 6.132810 0.757531 16 C 6.0000 0 12.011 -7.447082 2.755899 -0.889652 17 H 1.0000 0 1.008 -9.260848 2.056081 -1.528249 18 C 6.0000 0 12.011 -5.258569 1.361186 -1.351942 19 H 1.0000 0 1.008 -5.389508 -0.420997 -2.346601 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.219131367002 0.00000000 0.00000000 H 2 1 0 1.117270938858 112.85075778 0.00000000 H 2 1 3 1.121282833384 113.94285800 239.73862187 H 2 1 3 1.118325152277 113.60107423 118.54572134 C 1 2 3 1.543693571118 115.63731487 180.86373562 H 6 1 2 1.107369080495 111.35444300 60.46590183 H 6 1 2 1.107923164689 111.13678363 298.62110264 H 6 1 2 1.104806653794 110.09175289 179.46235547 C 1 2 3 1.846814399962 110.02848602 59.09620461 C 10 1 2 1.399442259666 121.40576993 3.57853420 H 11 10 1 1.082711612281 120.85870006 0.20860541 C 11 10 1 1.394317420770 120.27584989 180.20371182 H 13 11 10 1.082916446718 119.88492292 180.03103769 C 13 11 10 1.392663256232 120.09531181 0.08041238 H 15 13 11 1.082953568008 119.98113930 179.93754517 C 15 13 11 1.393242766628 119.90639836 0.00000000 H 17 15 13 1.082849169582 119.94852665 179.89051582 C 17 15 13 1.394914046668 120.03701924 359.96556801 H 19 17 15 1.082250525255 119.55148922 179.78852600 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.303824404908 0.00000000 0.00000000 H 2 1 0 2.111336091830 112.85075778 0.00000000 H 2 1 3 2.118917473764 113.94285800 239.73862187 H 2 1 3 2.113328266479 113.60107423 118.54572134 C 1 2 3 2.917158084107 115.63731487 180.86373562 H 6 1 2 2.092624291308 111.35444300 60.46590183 H 6 1 2 2.093671358689 111.13678363 298.62110264 H 6 1 2 2.087782006605 110.09175289 179.46235547 C 1 2 3 3.489973436109 110.02848602 59.09620461 C 10 1 2 2.644562611004 121.40576993 3.57853420 H 11 10 1 2.046028429228 120.85870006 0.20860541 C 11 10 1 2.634878069010 120.27584989 180.20371182 H 13 11 10 2.046415510215 119.88492292 180.03103769 C 13 11 10 2.631752151053 120.09531181 0.08041238 H 15 13 11 2.046485659289 119.98113930 179.93754517 C 15 13 11 2.632847266994 119.90639836 0.00000000 H 17 15 13 2.046288374855 119.94852665 179.89051582 C 17 15 13 2.636005528562 120.03701924 359.96556801 H 19 17 15 2.045157101025 119.55148922 179.78852600 ************************************************************ * 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 ... 8.649e-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) ... 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 ... 350 Average number of points per batch ... 61 Average number of grid points per atom ... 1083 Average number of shells per batch ... 97.24 (68.00%) Average number of basis functions per batch ... 238.93 (69.26%) Average number of large shells per batch ... 76.22 (78.38%) Average number of large basis fcns per batch ... 183.82 (76.93%) Maximum spatial batch extension ... 15.21, 15.28, 12.74 au Average spatial batch extension ... 0.34, 0.35, 0.32 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) ... 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 ... 98.11 (68.61%) Average number of basis functions per batch ... 240.22 (69.63%) Average number of large shells per batch ... 77.44 (78.94%) Average number of large basis fcns per batch ... 185.89 (77.38%) Maximum spatial batch extension ... 17.18, 14.05, 12.48 au Average spatial batch extension ... 0.53, 0.62, 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) ... 10268 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10268 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 ... 99.41 (69.52%) Average number of basis functions per batch ... 244.14 (70.76%) Average number of large shells per batch ... 78.64 (79.10%) Average number of large basis fcns per batch ... 190.00 (77.83%) Maximum spatial batch extension ... 18.38, 15.25, 13.29 au Average spatial batch extension ... 0.48, 0.51, 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) ... 18884 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18884 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 ... 98.26 (68.71%) Average number of basis functions per batch ... 241.13 (69.89%) Average number of large shells per batch ... 76.67 (78.03%) Average number of large basis fcns per batch ... 184.82 (76.65%) Maximum spatial batch extension ... 14.54, 16.57, 12.09 au Average spatial batch extension ... 0.37, 0.39, 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 = 0.318 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 ... 672 GEPOL Volume ... 1156.2382 GEPOL Surface-area ... 630.7496 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 -348.7182776730 0.000000000000 0.02991193 0.00037781 0.0450107 0.040454686 1 -348.7235353372 -0.005257664230 0.02941734 0.00032081 0.0399563 0.035740868 2 -348.7301618933 -0.006626556126 0.05190176 0.00053636 0.0319772 0.029317006 3 -348.7384564799 -0.008294586529 0.04002724 0.00052322 0.0192868 0.017727729 4 -348.7434094121 -0.004952932209 0.02585369 0.00026014 0.0113826 0.002253236 5 -348.7434477308 -0.000038318704 0.00391534 0.00005217 0.0023591 0.000582714 6 -348.7434497376 -0.000002006853 0.00376206 0.00003296 0.0007375 0.000274736 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 7 -348.74345070 -0.0000009588 0.000266 0.000266 0.001623 0.000023 *** Restarting incremental Fock matrix formation *** 8 -348.74345199 -0.0000012983 0.000636 0.000136 0.000653 0.000012 9 -348.74345201 -0.0000000170 0.000204 0.000130 0.001421 0.000018 10 -348.74345222 -0.0000002049 0.000141 0.000067 0.001038 0.000012 11 -348.74345223 -0.0000000131 0.000209 0.000050 0.000449 0.000004 12 -348.74345226 -0.0000000259 0.000028 0.000011 0.000062 0.000001 13 -348.74345226 -0.0000000035 0.000030 0.000003 0.000052 0.000001 14 -348.74345226 0.0000000003 0.000008 0.000003 0.000083 0.000001 15 -348.74345226 -0.0000000020 0.000016 0.000001 0.000017 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84114 ( 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 ... 84114 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 ... 92.65 (64.79%) Average number of basis functions per batch ... 226.60 (65.68%) Average number of large shells per batch ... 71.13 (76.77%) Average number of large basis fcns per batch ... 169.83 (74.95%) Maximum spatial batch extension ... 14.54, 12.62, 11.38 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 ... -0.000322415 Integrated number of electrons ... 65.000059486 Previous integrated no of electrons ... 64.994743162 Old exchange energy = -5.867501726 Eh New exchange energy = -5.867487145 Eh Exchange energy change after final integration = 0.000014581 Eh Total energy after final integration = -348.743760092 Eh Final COS-X integration done in = 4.151 sec Total Energy : -348.74376009 Eh -9489.80016 eV Last Energy change ... 3.0805e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.754730 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.004730 Total SCF time: 0 days 0 hours 0 min 50 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.743760091648 ------------------------- -------------------- ************************************************************ * 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 : 0.283547164 0.049931316 0.158702397 2 C : -0.241168291 -0.105609748 -0.154008568 3 H : -0.005737330 -0.004669343 0.007598316 4 H : -0.002943495 0.003666510 -0.002757845 5 H : 0.005017247 -0.007836222 0.001714103 6 C : 0.015672357 0.018890709 -0.013819182 7 H : 0.005220362 -0.006413926 -0.003411095 8 H : -0.000896132 0.005857265 -0.006552790 9 H : -0.007958714 -0.004135229 0.000792560 10 C : -0.037762452 0.038350656 0.007723099 11 C : 0.001700380 0.009533555 0.004101376 12 H : -0.001653118 0.000340366 -0.000264583 13 C : 0.001657462 0.007792349 0.005009519 14 H : -0.000465994 -0.000706421 -0.000130521 15 C : -0.005488938 0.003170812 0.000909919 16 H : 0.000595623 -0.000173398 -0.000207108 17 C : -0.007834272 -0.002854105 -0.002185720 18 H : 0.000583377 0.000790298 0.000446049 19 C : -0.003503524 -0.006783973 -0.004008817 20 H : 0.000126934 0.001201960 0.000423181 Difference to translation invariance: : -0.0012913544 0.0003434320 0.0000742908 Norm of the cartesian gradient ... 0.4535738217 RMS gradient ... 0.0585561286 MAX gradient ... 0.2835471638 ------- TIMINGS ------- Total SCF gradient time ... 8.363 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.135 sec ( 1.6%) RI-J Coulomb gradient .... 0.784 sec ( 9.4%) COSX gradient .... 4.190 sec ( 50.1%) XC gradient .... 2.287 sec ( 27.4%) CPCM gradient .... 0.485 sec ( 5.8%) A-Matrix (El+Nuc) .... 0.015 sec ( 0.2%) Potential .... 0.470 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 .... -348.743760092 Eh Current gradient norm .... 0.453573822 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 .... 0.902515183 Lowest eigenvalues of augmented Hessian: -0.092534641 0.002023774 0.009039653 0.017166322 0.024011048 Length of the computed step .... 0.477175393 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.092535 iter: 1 x= -0.160365 g= 2.030018 f(x)= 0.137696 iter: 2 x= -0.216632 g= 0.850395 f(x)= 0.047850 iter: 3 x= -0.240030 g= 0.489349 f(x)= 0.011449 iter: 4 x= -0.242717 g= 0.401245 f(x)= 0.001078 iter: 5 x= -0.242747 g= 0.392586 f(x)= 0.000012 iter: 6 x= -0.242747 g= 0.392491 f(x)= 0.000000 iter: 7 x= -0.242747 g= 0.392491 f(x)= 0.000000 The output lambda is .... -0.242747 (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)= 0.0781325600 RMS(Int)= 0.0310866761 Iter 1: RMS(Cart)= 0.0007828712 RMS(Int)= 0.0004433721 Iter 2: RMS(Cart)= 0.0000411636 RMS(Int)= 0.0000207078 Iter 3: RMS(Cart)= 0.0000018019 RMS(Int)= 0.0000007682 Iter 4: RMS(Cart)= 0.0000000793 RMS(Int)= 0.0000000336 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1552286366 0.0000050000 NO RMS gradient 0.0330648893 0.0001000000 NO MAX gradient 0.3066349335 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.2315786931 0.0040000000 NO ........................................................ Max(Bonds) 0.1225 Max(Angles) 1.16 Max(Dihed) 1.25 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) 1.2191 -0.306635 0.0865 1.3056 2. B(H 2,C 1) 1.1173 0.007582 -0.0108 1.1065 3. B(H 3,C 1) 1.1213 0.003743 -0.0086 1.1127 4. B(H 4,C 1) 1.1183 0.008183 -0.0106 1.1077 5. B(C 5,C 0) 1.5437 0.021497 -0.0248 1.5189 6. B(H 6,C 5) 1.1074 0.008701 -0.0081 1.0993 7. B(H 7,C 5) 1.1079 0.008169 -0.0076 1.1003 8. B(H 8,C 5) 1.1048 0.008130 -0.0080 1.0968 9. B(C 9,C 0) 1.8468 0.071641 -0.1225 1.7243 10. B(C 10,C 9) 1.3994 0.015129 -0.0103 1.3891 11. B(H 11,C 10) 1.0827 -0.001373 0.0008 1.0835 12. B(C 12,C 10) 1.3943 0.005957 -0.0041 1.3903 13. B(H 13,C 12) 1.0829 -0.000728 0.0007 1.0836 14. B(C 14,C 12) 1.3927 0.006368 -0.0043 1.3884 15. B(H 15,C 14) 1.0830 -0.000686 0.0006 1.0836 16. B(C 16,C 14) 1.3932 0.006532 -0.0043 1.3889 17. B(H 17,C 16) 1.0828 -0.000967 0.0008 1.0837 18. B(C 18,C 16) 1.3949 0.007670 -0.0054 1.3895 19. B(C 18,C 9) 1.3960 0.010189 -0.0071 1.3889 20. B(H 19,C 18) 1.0823 -0.001239 0.0011 1.0833 21. A(C 5,C 0,C 9) 107.32 0.005673 -0.39 106.93 22. A(C 1,C 0,C 9) 110.03 -0.006405 1.05 111.07 23. A(C 1,C 0,C 5) 115.64 -0.012782 1.16 116.80 24. A(H 3,C 1,H 4) 105.74 0.004813 -0.24 105.50 25. A(H 2,C 1,H 3) 105.48 0.006150 -0.34 105.14 26. A(H 2,C 1,H 4) 104.36 0.002108 0.02 104.39 27. A(C 0,C 1,H 4) 113.60 -0.000340 -0.11 113.50 28. A(C 0,C 1,H 3) 113.94 -0.001624 -0.09 113.86 29. A(C 0,C 1,H 2) 112.85 -0.009672 0.70 113.55 30. A(H 7,C 5,H 8) 107.63 0.000004 0.04 107.67 31. A(H 6,C 5,H 8) 107.39 0.000273 0.06 107.45 32. A(C 0,C 5,H 8) 110.09 -0.007510 0.78 110.87 33. A(H 6,C 5,H 7) 109.09 -0.001078 -0.03 109.06 34. A(C 0,C 5,H 7) 111.14 0.005465 -0.60 110.53 35. A(C 0,C 5,H 6) 111.35 0.002608 -0.22 111.14 36. A(C 10,C 9,C 18) 119.31 -0.004446 0.40 119.71 37. A(C 0,C 9,C 18) 119.28 -0.001493 0.07 119.35 38. A(C 0,C 9,C 10) 121.41 0.005939 -0.46 120.94 39. A(H 11,C 10,C 12) 118.87 -0.001938 0.20 119.06 40. A(C 9,C 10,C 12) 120.28 0.002019 -0.21 120.07 41. A(C 9,C 10,H 11) 120.86 -0.000081 0.01 120.87 42. A(H 13,C 12,C 14) 120.02 -0.000096 0.01 120.03 43. A(C 10,C 12,C 14) 120.10 -0.000526 0.06 120.16 44. A(C 10,C 12,H 13) 119.88 0.000622 -0.07 119.82 45. A(H 15,C 14,C 16) 120.11 -0.000471 0.03 120.15 46. A(C 12,C 14,C 16) 119.91 0.001149 -0.09 119.82 47. A(C 12,C 14,H 15) 119.98 -0.000678 0.06 120.04 48. A(H 17,C 16,C 18) 120.01 0.000192 -0.04 119.97 49. A(C 14,C 16,C 18) 120.04 0.000604 -0.03 120.00 50. A(C 14,C 16,H 17) 119.95 -0.000795 0.07 120.02 51. A(C 9,C 18,C 16) 120.37 0.001200 -0.13 120.25 52. A(C 16,C 18,H 19) 119.55 -0.000502 0.05 119.60 53. A(C 9,C 18,H 19) 120.07 -0.000698 0.08 120.15 54. D(H 4,C 1,C 0,C 9) 177.64 0.000155 -0.23 177.42 55. D(H 4,C 1,C 0,C 5) -60.59 -0.006665 0.86 -59.73 56. D(H 2,C 1,C 0,C 9) 59.10 0.004673 -0.68 58.42 57. D(H 2,C 1,C 0,C 5) -179.14 -0.002147 0.41 -178.73 58. D(H 3,C 1,C 0,C 5) 60.60 -0.001732 0.39 61.00 59. D(H 3,C 1,C 0,C 9) -61.17 0.005088 -0.69 -61.86 60. D(H 6,C 5,C 0,C 1) 60.47 0.008604 -1.25 59.22 61. D(H 8,C 5,C 0,C 1) 179.46 0.005720 -0.80 178.66 62. D(H 8,C 5,C 0,C 9) -57.33 -0.007004 1.03 -56.30 63. D(H 7,C 5,C 0,C 1) -61.38 0.004336 -0.63 -62.01 64. D(H 7,C 5,C 0,C 9) 61.83 -0.008388 1.21 63.03 65. D(H 6,C 5,C 0,C 9) -176.33 -0.004120 0.59 -175.74 66. D(C 18,C 9,C 0,C 1) -176.08 -0.007734 0.82 -175.26 67. D(C 10,C 9,C 0,C 5) -123.01 0.008547 -1.02 -124.03 68. D(C 10,C 9,C 0,C 1) 3.58 -0.007787 0.85 4.43 69. D(C 18,C 9,C 0,C 5) 57.33 0.008600 -1.05 56.28 70. D(C 12,C 10,C 9,C 18) -0.14 0.000346 -0.09 -0.23 71. D(C 12,C 10,C 9,C 0) -179.80 0.000388 -0.12 -179.91 72. D(H 11,C 10,C 9,C 18) 179.87 0.000101 -0.02 179.84 73. D(H 11,C 10,C 9,C 0) 0.21 0.000143 -0.05 0.16 74. D(C 14,C 12,C 10,H 11) -179.92 -0.000059 0.01 -179.91 75. D(C 14,C 12,C 10,C 9) 0.08 -0.000299 0.07 0.15 76. D(H 13,C 12,C 10,H 11) 0.03 -0.000025 0.00 0.03 77. D(H 13,C 12,C 10,C 9) -179.97 -0.000264 0.07 -179.90 78. D(C 16,C 14,C 12,H 13) -179.94 0.000087 -0.02 -179.96 79. D(C 16,C 14,C 12,C 10) 0.01 0.000122 -0.03 -0.02 80. D(H 15,C 14,C 12,H 13) -0.01 0.000131 -0.03 -0.04 81. D(H 15,C 14,C 12,C 10) 179.94 0.000166 -0.04 179.90 82. D(C 18,C 16,C 14,C 12) -0.03 0.000012 -0.01 -0.04 83. D(H 17,C 16,C 14,H 15) -0.04 0.000018 -0.00 -0.04 84. D(H 17,C 16,C 14,C 12) 179.89 0.000062 -0.01 179.88 85. D(C 18,C 16,C 14,H 15) -179.97 -0.000032 0.00 -179.96 86. D(H 19,C 18,C 16,H 17) -0.14 -0.000030 0.01 -0.13 87. D(C 9,C 18,C 16,H 17) -179.95 -0.000020 -0.00 -179.95 88. D(C 9,C 18,C 16,C 14) -0.03 0.000029 -0.01 -0.03 89. D(H 19,C 18,C 9,C 10) -179.70 -0.000203 0.05 -179.65 90. D(H 19,C 18,C 9,C 0) -0.04 -0.000218 0.07 0.04 91. D(H 19,C 18,C 16,C 14) 179.79 0.000019 0.00 179.79 92. D(C 16,C 18,C 9,C 10) 0.11 -0.000213 0.06 0.17 93. D(C 16,C 18,C 9,C 0) 179.78 -0.000228 0.08 179.86 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.101923 0.224292 -0.618556 C 0.948871 0.758026 -0.056731 H 0.854501 0.870627 1.039974 H 1.192247 1.776330 -0.433482 H 1.873063 0.162938 -0.193711 C -0.039475 0.007620 -2.120628 H 0.799113 -0.649443 -2.391792 H 0.072987 0.968519 -2.644808 H -0.959256 -0.465287 -2.485810 C -1.515031 1.161663 -0.306207 C -1.435130 2.368023 0.377840 H -0.482117 2.746746 0.727511 C -2.586428 3.108307 0.621365 H -2.519178 4.049562 1.153966 C -3.819790 2.643559 0.184997 H -4.716107 3.221300 0.377253 C -3.901001 1.436091 -0.496605 H -4.862178 1.069162 -0.836973 C -2.749783 0.697243 -0.740803 H -2.821052 -0.245339 -1.270021 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.192607 0.423850 -1.168901 1 C 6.0000 0 12.011 1.793106 1.432462 -0.107206 2 H 1.0000 0 1.008 1.614773 1.645246 1.965265 3 H 1.0000 0 1.008 2.253020 3.356778 -0.819162 4 H 1.0000 0 1.008 3.539575 0.307908 -0.366060 5 C 6.0000 0 12.011 -0.074597 0.014400 -4.007406 6 H 1.0000 0 1.008 1.510104 -1.227270 -4.519831 7 H 1.0000 0 1.008 0.137925 1.830235 -4.997963 8 H 1.0000 0 1.008 -1.812732 -0.879264 -4.697500 9 C 6.0000 0 12.011 -2.862993 2.195225 -0.578647 10 C 6.0000 0 12.011 -2.712003 4.474916 0.714014 11 H 1.0000 0 1.008 -0.911069 5.190598 1.374796 12 C 6.0000 0 12.011 -4.887641 5.873849 1.174210 13 H 1.0000 0 1.008 -4.760557 7.652564 2.180680 14 C 6.0000 0 12.011 -7.218357 4.995603 0.349593 15 H 1.0000 0 1.008 -8.912152 6.087375 0.712906 16 C 6.0000 0 12.011 -7.371823 2.713819 -0.938448 17 H 1.0000 0 1.008 -9.188186 2.020422 -1.581649 18 C 6.0000 0 12.011 -5.196337 1.317598 -1.399914 19 H 1.0000 0 1.008 -5.331015 -0.463623 -2.399993 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.305636767791 0.00000000 0.00000000 H 2 1 0 1.106501132650 113.54426042 0.00000000 H 2 1 3 1.112707018087 113.85635131 239.72640915 H 2 1 3 1.107711160331 113.49390135 119.00229890 C 1 2 3 1.518903253783 116.79272927 181.28928928 H 6 1 2 1.099313765747 111.13448687 59.22766393 H 6 1 2 1.100336003217 110.53209438 297.99253732 H 6 1 2 1.096811957070 110.87233156 178.66499394 C 1 2 3 1.724268233662 111.06297605 58.39567908 C 10 1 2 1.389103572422 120.94275708 4.41677462 H 11 10 1 1.083482737305 120.86885295 0.15699190 C 11 10 1 1.390255628164 120.06982389 180.08643542 H 13 11 10 1.083581303089 119.81773404 180.09731986 C 13 11 10 1.388376494512 120.15628395 0.15421279 H 15 13 11 1.083573625238 120.03878178 179.90016391 C 15 13 11 1.388940447919 119.81398845 0.00000000 H 17 15 13 1.083674474523 120.02327143 179.87638527 C 10 1 2 1.388946745586 119.34741474 184.72938497 H 19 10 1 1.083333422885 120.14975156 0.03661364 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.467295921504 0.00000000 0.00000000 H 2 1 0 2.090984107582 113.54426042 0.00000000 H 2 1 3 2.102711531477 113.85635131 239.72640915 H 2 1 3 2.093270728513 113.49390135 119.00229890 C 1 2 3 2.870311173571 116.79272927 181.28928928 H 6 1 2 2.077401952512 111.13448687 59.22766393 H 6 1 2 2.079333701373 110.53209438 297.99253732 H 6 1 2 2.072674219273 110.87233156 178.66499394 C 1 2 3 3.258394743041 111.06297605 58.39567908 C 10 1 2 2.625025323528 120.94275708 4.41677462 H 11 10 1 2.047485644338 120.86885295 0.15699190 C 11 10 1 2.627202393373 120.06982389 180.08643542 H 13 11 10 2.047671906676 119.81773404 180.09731986 C 13 11 10 2.623651345400 120.15628395 0.15421279 H 15 13 11 2.047657397640 120.03878178 179.90016391 C 15 13 11 2.624717062894 119.81398845 0.00000000 H 17 15 13 2.047847975169 120.02327143 179.87638527 C 10 1 2 2.624728963759 119.34741474 184.72938497 H 19 10 1 2.047203480977 120.14975156 0.03661364 ************************************************************ * 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 ... 8.169e-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 ... 0.028 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) ... 21634 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21634 Total number of batches ... 349 Average number of points per batch ... 61 Average number of grid points per atom ... 1082 Average number of shells per batch ... 98.47 (68.86%) Average number of basis functions per batch ... 242.33 (70.24%) Average number of large shells per batch ... 78.18 (79.40%) Average number of large basis fcns per batch ... 189.20 (78.07%) Maximum spatial batch extension ... 15.36, 15.44, 12.74 au Average spatial batch extension ... 0.35, 0.37, 0.33 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) ... 8050 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8050 Total number of batches ... 133 Average number of points per batch ... 60 Average number of grid points per atom ... 402 Average number of shells per batch ... 99.17 (69.35%) Average number of basis functions per batch ... 242.72 (70.35%) Average number of large shells per batch ... 79.39 (80.06%) Average number of large basis fcns per batch ... 191.39 (78.85%) Maximum spatial batch extension ... 17.17, 14.06, 12.48 au Average spatial batch extension ... 0.53, 0.57, 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) ... 10252 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10252 Total number of batches ... 168 Average number of points per batch ... 61 Average number of grid points per atom ... 513 Average number of shells per batch ... 100.14 (70.03%) Average number of basis functions per batch ... 245.41 (71.13%) Average number of large shells per batch ... 79.73 (79.62%) Average number of large basis fcns per batch ... 193.09 (78.68%) Maximum spatial batch extension ... 18.36, 17.03, 13.36 au Average spatial batch extension ... 0.47, 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) ... 18867 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18867 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 943 Average number of shells per batch ... 98.55 (68.92%) Average number of basis functions per batch ... 242.05 (70.16%) Average number of large shells per batch ... 78.05 (79.20%) Average number of large basis fcns per batch ... 189.00 (78.08%) Maximum spatial batch extension ... 14.64, 16.73, 12.09 au Average spatial batch extension ... 0.38, 0.39, 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 = 0.314 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 ... 649 GEPOL Volume ... 1142.9130 GEPOL Surface-area ... 624.5793 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 -348.7926304864 0.000000000000 0.00468764 0.00009246 0.0141026 0.016587189 1 -348.7941359124 -0.001505426088 0.00453598 0.00007371 0.0127029 0.014817200 2 -348.7962603344 -0.002124421944 0.00799649 0.00011528 0.0101389 0.012027809 3 -348.7988501857 -0.002589851340 0.01831508 0.00020017 0.0061953 0.007345393 4 -348.8003808345 -0.001530648804 0.00162181 0.00001714 0.0004919 0.000353087 *** 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 -348.80038508 -0.0000042458 0.000245 0.000245 0.001712 0.000025 *** Restarting incremental Fock matrix formation *** 6 -348.80038546 -0.0000003826 0.000162 0.000381 0.000689 0.000010 7 -348.80038546 0.0000000025 0.000108 0.000225 0.000303 0.000005 8 -348.80038574 -0.0000002766 0.000048 0.000144 0.000334 0.000005 9 -348.80038575 -0.0000000174 0.000050 0.000093 0.000074 0.000001 10 -348.80038577 -0.0000000188 0.000024 0.000027 0.000155 0.000002 11 -348.80038576 0.0000000091 0.000026 0.000011 0.000043 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84008 ( 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 ... 84008 Total number of batches ... 1322 Average number of points per batch ... 63 Average number of grid points per atom ... 4200 Average number of shells per batch ... 92.98 (65.02%) Average number of basis functions per batch ... 227.63 (65.98%) Average number of large shells per batch ... 71.68 (77.09%) Average number of large basis fcns per batch ... 172.00 (75.56%) Maximum spatial batch extension ... 14.47, 15.88, 14.65 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 ... -0.000319759 Integrated number of electrons ... 65.000090502 Previous integrated no of electrons ... 64.994906930 Old exchange energy = -5.871293808 Eh New exchange energy = -5.871288125 Eh Exchange energy change after final integration = 0.000005683 Eh Total energy after final integration = -348.800699844 Eh Final COS-X integration done in = 4.249 sec Total Energy : -348.80069984 Eh -9491.34957 eV Last Energy change ... -3.4694e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8225e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.754634 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.004634 Total SCF time: 0 days 0 hours 0 min 41 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.800699844166 ------------------------- -------------------- ************************************************************ * 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 : 0.175424104 -0.014666690 0.085544000 2 C : -0.133158135 -0.043498389 -0.085130587 3 H : -0.001540735 -0.002322914 0.004731454 4 H : -0.000313252 0.003142811 -0.000136965 5 H : 0.003136033 -0.004254711 0.002597524 6 C : 0.005587788 0.019264412 -0.012092759 7 H : 0.001442720 -0.003632722 -0.000281788 8 H : -0.001329702 0.001997375 -0.002668847 9 H : -0.003985542 -0.002241137 0.001265013 10 C : -0.046212472 0.044845289 0.006191946 11 C : 0.002041090 0.001091985 -0.000879594 12 H : -0.000018496 0.000494406 0.000017434 13 C : 0.000674029 0.003170229 0.002445861 14 H : -0.000207868 -0.000440994 0.000080143 15 C : -0.001949673 0.000426180 -0.000087496 16 H : 0.000275693 -0.000005591 -0.000147492 17 C : -0.003539535 -0.000296691 -0.000206139 18 H : 0.000216892 0.000463913 0.000178889 19 C : 0.002255958 -0.003595135 -0.001201967 20 H : 0.000025673 0.000462344 -0.000190400 Difference to translation invariance: : -0.0011754291 0.0004039702 0.0000282324 Norm of the cartesian gradient ... 0.2647564309 RMS gradient ... 0.0341799083 MAX gradient ... 0.1754241039 ------- TIMINGS ------- Total SCF gradient time ... 8.542 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.137 sec ( 1.6%) RI-J Coulomb gradient .... 0.787 sec ( 9.2%) COSX gradient .... 4.317 sec ( 50.5%) XC gradient .... 2.372 sec ( 27.8%) CPCM gradient .... 0.472 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.014 sec ( 0.2%) Potential .... 0.458 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 .... -348.800699844 Eh Current gradient norm .... 0.264756431 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 .... 0.873755493 Lowest eigenvalues of augmented Hessian: -0.066964069 0.002025042 0.009039314 0.017165924 0.024014329 Length of the computed step .... 0.556637917 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.066964 iter: 1 x= -0.126099 g= 3.717714 f(x)= 0.219846 iter: 2 x= -0.182429 g= 1.443945 f(x)= 0.081337 iter: 3 x= -0.213766 g= 0.734549 f(x)= 0.023019 iter: 4 x= -0.219970 g= 0.536360 f(x)= 0.003328 iter: 5 x= -0.220158 g= 0.506066 f(x)= 0.000095 iter: 6 x= -0.220159 g= 0.505185 f(x)= 0.000000 iter: 7 x= -0.220159 g= 0.505184 f(x)= 0.000000 iter: 8 x= -0.220159 g= 0.505184 f(x)= 0.000000 The output lambda is .... -0.220159 (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)= 0.0623686911 RMS(Int)= 0.6520128033 Iter 1: RMS(Cart)= 0.0010053401 RMS(Int)= 0.0006041412 Iter 2: RMS(Cart)= 0.0000507039 RMS(Int)= 0.0000278853 Iter 3: RMS(Cart)= 0.0000013208 RMS(Int)= 0.0000008384 Iter 4: RMS(Cart)= 0.0000000632 RMS(Int)= 0.0000000232 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0569397525 0.0000050000 NO RMS gradient 0.0180198961 0.0001000000 NO MAX gradient 0.1586617690 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.2431490376 0.0040000000 NO ........................................................ Max(Bonds) 0.1287 Max(Angles) 1.69 Max(Dihed) 1.67 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) 1.3056 -0.158662 0.0779 1.3835 2. B(H 2,C 1) 1.1065 0.004594 -0.0077 1.0988 3. B(H 3,C 1) 1.1127 0.002852 -0.0065 1.1062 4. B(H 4,C 1) 1.1077 0.004633 -0.0072 1.1006 5. B(C 5,C 0) 1.5189 0.011497 -0.0162 1.5027 6. B(H 6,C 5) 1.0993 0.003405 -0.0032 1.0961 7. B(H 7,C 5) 1.1003 0.002877 -0.0025 1.0979 8. B(H 8,C 5) 1.0968 0.003824 -0.0044 1.0924 9. B(C 9,C 0) 1.7243 0.063865 -0.1287 1.5956 10. B(C 10,C 9) 1.3891 0.002652 -0.0013 1.3878 11. B(H 11,C 10) 1.0835 0.000195 -0.0009 1.0825 12. B(C 12,C 10) 1.3903 0.002093 -0.0019 1.3884 13. B(H 13,C 12) 1.0836 -0.000383 0.0005 1.0840 14. B(C 14,C 12) 1.3884 0.002655 -0.0026 1.3858 15. B(H 15,C 14) 1.0836 -0.000317 0.0003 1.0839 16. B(C 16,C 14) 1.3889 0.002052 -0.0018 1.3871 17. B(H 17,C 16) 1.0837 -0.000439 0.0005 1.0841 18. B(C 18,C 16) 1.3895 0.003462 -0.0034 1.3861 19. B(C 18,C 9) 1.3889 0.000927 0.0000 1.3890 20. B(H 19,C 18) 1.0833 -0.000285 0.0001 1.0835 21. A(C 5,C 0,C 9) 106.88 -0.002052 0.55 107.43 22. A(C 1,C 0,C 9) 111.06 -0.007602 1.69 112.75 23. A(C 1,C 0,C 5) 116.79 -0.001986 -0.00 116.79 24. A(H 3,C 1,H 4) 105.50 0.001620 -0.02 105.49 25. A(H 2,C 1,H 3) 105.14 0.001471 0.06 105.20 26. A(H 2,C 1,H 4) 104.38 -0.000923 0.36 104.75 27. A(C 0,C 1,H 4) 113.49 0.000677 -0.23 113.27 28. A(C 0,C 1,H 3) 113.86 0.001476 -0.45 113.41 29. A(C 0,C 1,H 2) 113.54 -0.004116 0.31 113.86 30. A(H 7,C 5,H 8) 107.68 0.000301 -0.06 107.61 31. A(H 6,C 5,H 8) 107.45 0.000607 -0.04 107.41 32. A(C 0,C 5,H 8) 110.87 -0.004960 0.72 111.59 33. A(H 6,C 5,H 7) 109.06 0.000755 -0.28 108.78 34. A(C 0,C 5,H 7) 110.53 0.003416 -0.51 110.03 35. A(C 0,C 5,H 6) 111.13 -0.000125 0.17 111.30 36. A(C 10,C 9,C 18) 119.71 0.000858 -0.24 119.47 37. A(C 0,C 9,C 18) 119.35 -0.001086 0.05 119.40 38. A(C 0,C 9,C 10) 120.94 0.000228 0.19 121.13 39. A(H 11,C 10,C 12) 119.06 -0.000416 0.02 119.08 40. A(C 9,C 10,C 12) 120.07 0.000051 0.05 120.12 41. A(C 9,C 10,H 11) 120.87 0.000365 -0.07 120.80 42. A(H 13,C 12,C 14) 120.03 0.000255 -0.04 119.98 43. A(C 10,C 12,C 14) 120.16 -0.000745 0.11 120.26 44. A(C 10,C 12,H 13) 119.82 0.000489 -0.06 119.75 45. A(H 15,C 14,C 16) 120.15 -0.000246 0.04 120.19 46. A(C 12,C 14,C 16) 119.81 0.000620 -0.10 119.71 47. A(C 12,C 14,H 15) 120.04 -0.000374 0.06 120.10 48. A(H 17,C 16,C 18) 119.97 0.000347 -0.06 119.92 49. A(C 14,C 16,C 18) 120.00 -0.000126 0.03 120.04 50. A(C 14,C 16,H 17) 120.02 -0.000221 0.03 120.05 51. A(C 9,C 18,C 16) 120.25 -0.000657 0.15 120.40 52. A(C 16,C 18,H 19) 119.60 0.000359 -0.08 119.52 53. A(C 9,C 18,H 19) 120.15 0.000298 -0.07 120.08 54. D(H 4,C 1,C 0,C 9) 177.40 0.002812 -0.67 176.73 55. D(H 4,C 1,C 0,C 5) -59.71 -0.008020 1.42 -58.29 56. D(H 2,C 1,C 0,C 9) 58.40 0.006567 -1.21 57.18 57. D(H 2,C 1,C 0,C 5) -178.71 -0.004265 0.87 -177.84 58. D(H 3,C 1,C 0,C 5) 61.02 -0.004197 0.87 61.89 59. D(H 3,C 1,C 0,C 9) -61.88 0.006635 -1.21 -63.09 60. D(H 6,C 5,C 0,C 1) 59.23 0.008491 -1.67 57.56 61. D(H 8,C 5,C 0,C 1) 178.66 0.005904 -1.15 177.52 62. D(H 8,C 5,C 0,C 9) -56.31 -0.007380 1.47 -54.84 63. D(H 7,C 5,C 0,C 1) -62.01 0.005299 -1.09 -63.09 64. D(H 7,C 5,C 0,C 9) 63.02 -0.007984 1.53 64.55 65. D(H 6,C 5,C 0,C 9) -175.74 -0.004792 0.95 -174.80 66. D(C 18,C 9,C 0,C 1) -175.27 -0.004227 0.63 -174.64 67. D(C 10,C 9,C 0,C 5) -124.02 0.005053 -0.85 -124.87 68. D(C 10,C 9,C 0,C 1) 4.42 -0.004253 0.64 5.05 69. D(C 18,C 9,C 0,C 5) 56.29 0.005079 -0.85 55.44 70. D(C 12,C 10,C 9,C 18) -0.23 0.000446 -0.13 -0.36 71. D(C 12,C 10,C 9,C 0) -179.91 0.000478 -0.14 -180.05 72. D(H 11,C 10,C 9,C 18) 179.84 0.000124 -0.04 179.81 73. D(H 11,C 10,C 9,C 0) 0.16 0.000156 -0.04 0.11 74. D(C 14,C 12,C 10,H 11) -179.92 -0.000072 0.02 -179.90 75. D(C 14,C 12,C 10,C 9) 0.15 -0.000388 0.11 0.27 76. D(H 13,C 12,C 10,H 11) 0.03 -0.000016 0.00 0.03 77. D(H 13,C 12,C 10,C 9) -179.90 -0.000332 0.10 -179.81 78. D(C 16,C 14,C 12,H 13) -179.96 0.000070 -0.02 -179.98 79. D(C 16,C 14,C 12,C 10) -0.02 0.000127 -0.03 -0.05 80. D(H 15,C 14,C 12,H 13) -0.04 0.000141 -0.04 -0.08 81. D(H 15,C 14,C 12,C 10) 179.90 0.000198 -0.06 179.84 82. D(C 18,C 16,C 14,C 12) -0.04 0.000072 -0.03 -0.07 83. D(H 17,C 16,C 14,H 15) -0.04 0.000043 -0.02 -0.06 84. D(H 17,C 16,C 14,C 12) 179.88 0.000114 -0.04 179.84 85. D(C 18,C 16,C 14,H 15) -179.96 0.000001 -0.01 -179.97 86. D(H 19,C 18,C 16,H 17) -0.13 0.000010 -0.01 -0.14 87. D(C 9,C 18,C 16,H 17) -179.95 -0.000051 0.02 -179.93 88. D(C 9,C 18,C 16,C 14) -0.03 -0.000009 0.01 -0.02 89. D(H 19,C 18,C 9,C 10) -179.65 -0.000311 0.10 -179.55 90. D(H 19,C 18,C 9,C 0) 0.04 -0.000338 0.11 0.14 91. D(H 19,C 18,C 16,C 14) 179.79 0.000052 -0.02 179.77 92. D(C 16,C 18,C 9,C 10) 0.17 -0.000250 0.07 0.24 93. D(C 16,C 18,C 9,C 0) 179.86 -0.000277 0.08 179.94 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.177739 0.269539 -0.616528 C 0.956246 0.793784 -0.022091 H 0.873363 0.910860 1.067332 H 1.227929 1.796594 -0.401800 H 1.851740 0.171258 -0.169621 C -0.116774 0.035023 -2.099536 H 0.709562 -0.635172 -2.362933 H 0.020294 0.988774 -2.625705 H -1.037479 -0.419116 -2.472799 C -1.483978 1.138140 -0.324621 C -1.406780 2.341497 0.362377 H -0.455111 2.718667 0.714481 C -2.556768 3.080941 0.603878 H -2.489134 4.021642 1.138326 C -3.788175 2.620179 0.166024 H -4.684601 3.198420 0.358238 C -3.868309 1.415480 -0.516919 H -4.829186 1.048592 -0.859615 C -2.720053 0.678252 -0.760389 H -2.792715 -0.263413 -1.291318 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.335878 0.509355 -1.165069 1 C 6.0000 0 12.011 1.807042 1.500034 -0.041746 2 H 1.0000 0 1.008 1.650416 1.721276 2.016965 3 H 1.0000 0 1.008 2.320450 3.395070 -0.759292 4 H 1.0000 0 1.008 3.499281 0.323631 -0.320538 5 C 6.0000 0 12.011 -0.220670 0.066185 -3.967547 6 H 1.0000 0 1.008 1.340877 -1.200301 -4.465297 7 H 1.0000 0 1.008 0.038351 1.868512 -4.961864 8 H 1.0000 0 1.008 -1.960552 -0.792014 -4.672913 9 C 6.0000 0 12.011 -2.804312 2.150772 -0.613444 10 C 6.0000 0 12.011 -2.658428 4.424788 0.684793 11 H 1.0000 0 1.008 -0.860036 5.137537 1.350173 12 C 6.0000 0 12.011 -4.831592 5.822134 1.141165 13 H 1.0000 0 1.008 -4.703781 7.599802 2.151124 14 C 6.0000 0 12.011 -7.158613 4.951421 0.313740 15 H 1.0000 0 1.008 -8.852613 6.044137 0.676971 16 C 6.0000 0 12.011 -7.310045 2.674869 -0.976835 17 H 1.0000 0 1.008 -9.125839 1.981551 -1.624436 18 C 6.0000 0 12.011 -5.140156 1.281711 -1.436928 19 H 1.0000 0 1.008 -5.277467 -0.497779 -2.440237 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.383513722422 0.00000000 0.00000000 H 2 1 0 1.098825618432 113.86162618 0.00000000 H 2 1 3 1.106172924750 113.41192469 239.73319296 H 2 1 3 1.100551123882 113.26535260 119.54835938 C 1 2 3 1.502672810124 116.73839280 182.16616873 H 6 1 2 1.096070235974 111.29561558 57.55652930 H 6 1 2 1.097853299910 110.02828434 296.90503988 H 6 1 2 1.092367985558 111.58715878 177.52217524 C 1 2 3 1.595599304919 112.71333681 57.17238403 C 10 1 2 1.387801800870 121.13441079 5.06671979 H 11 10 1 1.082546690395 120.79820973 0.11334499 C 11 10 1 1.388370806708 120.12220534 179.94587693 H 13 11 10 1.084032931065 119.75269116 180.19469308 C 13 11 10 1.385777874916 120.26400490 0.26937385 H 15 13 11 1.083922697702 120.09847787 179.84435326 C 15 13 11 1.387131062304 119.71333269 359.94736753 H 17 15 13 1.084126811384 120.04918646 179.83805905 C 17 15 13 1.386100514980 120.03604558 359.93059575 H 19 17 15 1.083465987800 119.52342619 179.77032188 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.614462037899 0.00000000 0.00000000 H 2 1 0 2.076479487774 113.86162618 0.00000000 H 2 1 3 2.090363884537 113.41192469 239.73319296 H 2 1 3 2.079740220517 113.26535260 119.54835938 C 1 2 3 2.839640080025 116.73839280 182.16616873 H 6 1 2 2.071272569533 111.29561558 57.55652930 H 6 1 2 2.074642072052 110.02828434 296.90503988 H 6 1 2 2.064276330167 111.58715878 177.52217524 C 1 2 3 3.015245705772 112.71333681 57.17238403 C 10 1 2 2.622565331807 121.13441079 5.06671979 H 11 10 1 2.045716772029 120.79820973 0.11334499 C 11 10 1 2.623640597010 120.12220534 179.94587693 H 13 11 10 2.048525359865 119.75269116 180.19469308 C 13 11 10 2.618740666038 120.26400490 0.26937385 H 15 13 11 2.048317048998 120.09847787 179.84435326 C 15 13 11 2.621297819609 119.71333269 359.94736753 H 17 15 13 2.048702767957 120.04918646 179.83805905 C 17 15 13 2.619350367399 120.03604558 359.93059575 H 19 17 15 2.047453992360 119.52342619 179.77032188 ************************************************************ * 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 ... 7.936e-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) ... 21623 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21623 Total number of batches ... 347 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 99.29 (69.43%) Average number of basis functions per batch ... 244.80 (70.96%) Average number of large shells per batch ... 78.80 (79.36%) Average number of large basis fcns per batch ... 191.42 (78.20%) Maximum spatial batch extension ... 15.51, 16.21, 12.74 au Average spatial batch extension ... 0.34, 0.36, 0.32 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) ... 8044 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8044 Total number of batches ... 133 Average number of points per batch ... 60 Average number of grid points per atom ... 402 Average number of shells per batch ... 100.28 (70.12%) Average number of basis functions per batch ... 247.94 (71.87%) Average number of large shells per batch ... 79.94 (79.72%) Average number of large basis fcns per batch ... 193.61 (78.09%) Maximum spatial batch extension ... 17.16, 14.06, 12.47 au Average spatial batch extension ... 0.53, 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) ... 10240 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10240 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 512 Average number of shells per batch ... 100.95 (70.60%) Average number of basis functions per batch ... 248.14 (71.92%) Average number of large shells per batch ... 80.82 (80.05%) Average number of large basis fcns per batch ... 196.45 (79.17%) Maximum spatial batch extension ... 18.36, 17.03, 13.28 au Average spatial batch extension ... 0.45, 0.49, 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) ... 18847 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18847 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 ... 99.87 (69.84%) Average number of basis functions per batch ... 245.87 (71.27%) Average number of large shells per batch ... 79.62 (79.72%) Average number of large basis fcns per batch ... 193.67 (78.77%) Maximum spatial batch extension ... 14.80, 17.50, 11.85 au Average spatial batch extension ... 0.37, 0.41, 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 = 0.323 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 ... 622 GEPOL Volume ... 1134.2377 GEPOL Surface-area ... 620.2409 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 -348.8259449772 0.000000000000 0.00629524 0.00011265 0.0102770 0.014187662 1 -348.8272946513 -0.001349674139 0.00334392 0.00006135 0.0092524 0.012666138 2 -348.8291947331 -0.001900081746 0.00567326 0.00009528 0.0073832 0.010319738 3 -348.8315216106 -0.002326877594 0.00951815 0.00014272 0.0044352 0.006306959 4 -348.8328932253 -0.001371614630 0.00099738 0.00001676 0.0005927 0.000368188 *** 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 -348.83289799 -0.0000047662 0.000191 0.000191 0.002960 0.000035 *** Restarting incremental Fock matrix formation *** 6 -348.83289884 -0.0000008511 0.000111 0.000494 0.000252 0.000005 7 -348.83289894 -0.0000000974 0.000123 0.000310 0.000384 0.000004 8 -348.83289931 -0.0000003742 0.000038 0.000218 0.000538 0.000006 9 -348.83289934 -0.0000000239 0.000037 0.000133 0.000078 0.000001 10 -348.83289937 -0.0000000331 0.000011 0.000026 0.000233 0.000003 11 -348.83289936 0.0000000107 0.000010 0.000014 0.000016 0.000000 12 -348.83289937 -0.0000000093 0.000004 0.000004 0.000040 0.000001 13 -348.83289938 -0.0000000109 0.000003 0.000002 0.000029 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 83904 ( 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 ... 83904 Total number of batches ... 1322 Average number of points per batch ... 63 Average number of grid points per atom ... 4195 Average number of shells per batch ... 93.16 (65.15%) Average number of basis functions per batch ... 228.01 (66.09%) Average number of large shells per batch ... 72.37 (77.68%) Average number of large basis fcns per batch ... 174.38 (76.48%) Maximum spatial batch extension ... 14.33, 18.78, 15.67 au Average spatial batch extension ... 0.26, 0.27, 0.26 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000307241 Integrated number of electrons ... 65.000056125 Previous integrated no of electrons ... 64.995417301 Old exchange energy = -5.874524291 Eh New exchange energy = -5.874524707 Eh Exchange energy change after final integration = -0.000000416 Eh Total energy after final integration = -348.833207029 Eh Final COS-X integration done in = 4.242 sec Total Energy : -348.83320703 Eh -9492.23414 eV Last Energy change ... 9.1438e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.755373 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.005373 Total SCF time: 0 days 0 hours 0 min 46 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.833207028943 ------------------------- -------------------- ************************************************************ * 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 : 0.097475926 -0.042011522 0.043058055 2 C : -0.069036442 -0.009661515 -0.042769190 3 H : 0.001150278 -0.000778008 0.002237279 4 H : 0.001141178 0.002203098 0.001515938 5 H : 0.002133459 -0.001609258 0.002996431 6 C : -0.002320555 0.020528951 -0.006824281 7 H : -0.000105283 -0.002418488 0.001185524 8 H : -0.001375336 0.000597197 -0.000757323 9 H : -0.001894539 -0.001294046 0.001322031 10 C : -0.037825135 0.039809504 0.000771539 11 C : 0.004672950 -0.003426374 -0.003661415 12 H : 0.000415967 0.000273945 0.000079923 13 C : -0.000789479 0.000960876 0.000991430 14 H : -0.000121496 -0.000259899 0.000227706 15 C : 0.000229830 -0.000931545 -0.000494676 16 H : 0.000090338 0.000089099 -0.000088776 17 C : -0.001596000 0.001352841 0.000854309 18 H : 0.000022048 0.000291910 0.000006426 19 C : 0.006523509 -0.003392738 -0.000086083 20 H : 0.000108981 0.000133889 -0.000705349 Difference to translation invariance: : -0.0010998021 0.0004579167 -0.0001405028 Norm of the cartesian gradient ... 0.1531604271 RMS gradient ... 0.0197729261 MAX gradient ... 0.0974759257 ------- 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 .... 4.292 sec ( 50.2%) XC gradient .... 2.388 sec ( 27.9%) CPCM gradient .... 0.459 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.2%) 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 .... -348.833207029 Eh Current gradient norm .... 0.153160427 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 .... 0.922623935 Lowest eigenvalues of augmented Hessian: -0.030554585 0.002032210 0.009039506 0.017174594 0.024014959 Length of the computed step .... 0.418047640 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.030555 iter: 1 x= -0.066843 g= 2.335816 f(x)= 0.084764 iter: 2 x= -0.087422 g= 1.181609 f(x)= 0.024316 iter: 3 x= -0.091550 g= 0.859982 f(x)= 0.003550 iter: 4 x= -0.091678 g= 0.810350 f(x)= 0.000104 iter: 5 x= -0.091678 g= 0.808873 f(x)= 0.000000 iter: 6 x= -0.091678 g= 0.808871 f(x)= 0.000000 iter: 7 x= -0.091678 g= 0.808871 f(x)= 0.000000 The output lambda is .... -0.091678 (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)= 0.0434359483 RMS(Int)= 0.0310078896 Iter 1: RMS(Cart)= 0.0016650342 RMS(Int)= 0.0011219707 Iter 2: RMS(Cart)= 0.0000923352 RMS(Int)= 0.0000515228 Iter 3: RMS(Cart)= 0.0000040061 RMS(Int)= 0.0000030508 Iter 4: RMS(Cart)= 0.0000002555 RMS(Int)= 0.0000001836 Iter 5: RMS(Cart)= 0.0000000139 RMS(Int)= 0.0000000092 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0325071848 0.0000050000 NO RMS gradient 0.0091718497 0.0001000000 NO MAX gradient 0.0719598070 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.2278567037 0.0040000000 NO ........................................................ Max(Bonds) 0.1206 Max(Angles) 2.63 Max(Dihed) 2.60 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3835 -0.071960 0.0662 1.4497 2. B(H 2,C 1) 1.0988 0.002075 -0.0052 1.0936 3. B(H 3,C 1) 1.1062 0.001747 -0.0053 1.1008 4. B(H 4,C 1) 1.1006 0.002290 -0.0054 1.0951 5. B(C 5,C 0) 1.5027 0.001999 -0.0045 1.4982 6. B(H 6,C 5) 1.0961 0.001180 -0.0017 1.0943 7. B(H 7,C 5) 1.0979 0.000692 -0.0006 1.0972 8. B(H 8,C 5) 1.0924 0.001619 -0.0030 1.0893 9. B(C 9,C 0) 1.5956 0.041143 -0.1206 1.4750 10. B(C 10,C 9) 1.3878 -0.004247 0.0065 1.3943 11. B(H 11,C 10) 1.0825 0.000518 -0.0014 1.0811 12. B(C 12,C 10) 1.3884 0.000826 -0.0014 1.3870 13. B(H 13,C 12) 1.0840 -0.000146 0.0003 1.0843 14. B(C 14,C 12) 1.3858 0.000679 -0.0016 1.3842 15. B(H 15,C 14) 1.0839 -0.000099 0.0002 1.0841 16. B(C 16,C 14) 1.3871 0.000035 -0.0005 1.3867 17. B(H 17,C 16) 1.0841 -0.000151 0.0002 1.0844 18. B(C 18,C 16) 1.3861 0.001693 -0.0029 1.3832 19. B(C 18,C 9) 1.3890 -0.004677 0.0070 1.3959 20. B(H 19,C 18) 1.0835 0.000246 -0.0006 1.0828 21. A(C 5,C 0,C 9) 107.38 -0.009236 1.96 109.34 22. A(C 1,C 0,C 9) 112.71 -0.007191 2.63 115.34 23. A(C 1,C 0,C 5) 116.74 0.006053 -1.25 115.49 24. A(H 3,C 1,H 4) 105.48 -0.000494 0.26 105.74 25. A(H 2,C 1,H 3) 105.20 -0.001439 0.50 105.70 26. A(H 2,C 1,H 4) 104.75 -0.002775 0.77 105.52 27. A(C 0,C 1,H 4) 113.27 0.001724 -0.49 112.78 28. A(C 0,C 1,H 3) 113.41 0.002948 -0.79 112.62 29. A(C 0,C 1,H 2) 113.86 -0.000541 -0.07 113.79 30. A(H 7,C 5,H 8) 107.62 0.000542 -0.16 107.46 31. A(H 6,C 5,H 8) 107.40 0.000720 -0.03 107.37 32. A(C 0,C 5,H 8) 111.59 -0.003291 0.82 112.40 33. A(H 6,C 5,H 7) 108.78 0.001711 -0.62 108.16 34. A(C 0,C 5,H 7) 110.03 0.001960 -0.50 109.53 35. A(C 0,C 5,H 6) 111.30 -0.001502 0.47 111.77 36. A(C 10,C 9,C 18) 119.47 0.005109 -1.10 118.37 37. A(C 0,C 9,C 18) 119.40 -0.001966 0.30 119.70 38. A(C 0,C 9,C 10) 121.13 -0.003142 0.79 121.93 39. A(H 11,C 10,C 12) 119.08 0.000888 -0.22 118.86 40. A(C 9,C 10,C 12) 120.12 -0.001843 0.45 120.57 41. A(C 9,C 10,H 11) 120.80 0.000957 -0.23 120.57 42. A(H 13,C 12,C 14) 119.98 0.000429 -0.08 119.90 43. A(C 10,C 12,C 14) 120.26 -0.000945 0.18 120.44 44. A(C 10,C 12,H 13) 119.75 0.000516 -0.10 119.66 45. A(H 15,C 14,C 16) 120.19 -0.000253 0.08 120.27 46. A(C 12,C 14,C 16) 119.71 0.000611 -0.19 119.52 47. A(C 12,C 14,H 15) 120.10 -0.000358 0.11 120.21 48. A(H 17,C 16,C 18) 119.91 0.000449 -0.09 119.82 49. A(C 14,C 16,C 18) 120.04 -0.000570 0.10 120.14 50. A(C 14,C 16,H 17) 120.05 0.000121 -0.01 120.04 51. A(C 9,C 18,C 16) 120.40 -0.002359 0.56 120.96 52. A(C 16,C 18,H 19) 119.52 0.001291 -0.31 119.22 53. A(C 9,C 18,H 19) 120.08 0.001069 -0.25 119.82 54. D(H 4,C 1,C 0,C 9) 176.72 0.005268 -1.50 175.22 55. D(H 4,C 1,C 0,C 5) -58.29 -0.009094 2.35 -55.93 56. D(H 2,C 1,C 0,C 9) 57.17 0.008046 -2.12 55.05 57. D(H 2,C 1,C 0,C 5) -177.83 -0.006316 1.73 -176.10 58. D(H 3,C 1,C 0,C 5) 61.90 -0.006244 1.72 63.62 59. D(H 3,C 1,C 0,C 9) -63.09 0.008118 -2.14 -65.23 60. D(H 6,C 5,C 0,C 1) 57.56 0.008180 -2.60 54.95 61. D(H 8,C 5,C 0,C 1) 177.52 0.005840 -1.81 175.72 62. D(H 8,C 5,C 0,C 9) -54.84 -0.007349 2.32 -52.52 63. D(H 7,C 5,C 0,C 1) -63.09 0.005701 -1.81 -64.90 64. D(H 7,C 5,C 0,C 9) 64.55 -0.007488 2.32 66.86 65. D(H 6,C 5,C 0,C 9) -174.80 -0.005009 1.52 -173.28 66. D(C 18,C 9,C 0,C 1) -174.63 -0.002147 0.65 -173.97 67. D(C 10,C 9,C 0,C 5) -124.88 0.002935 -1.12 -126.00 68. D(C 10,C 9,C 0,C 1) 5.07 -0.001976 0.49 5.55 69. D(C 18,C 9,C 0,C 5) 55.42 0.002764 -0.95 54.47 70. D(C 12,C 10,C 9,C 18) -0.36 0.000547 -0.34 -0.70 71. D(C 12,C 10,C 9,C 0) 179.95 0.000398 -0.18 179.77 72. D(H 11,C 10,C 9,C 18) 179.81 0.000132 -0.08 179.72 73. D(H 11,C 10,C 9,C 0) 0.11 -0.000017 0.08 0.19 74. D(C 14,C 12,C 10,H 11) -179.90 -0.000067 0.03 -179.86 75. D(C 14,C 12,C 10,C 9) 0.27 -0.000475 0.28 0.55 76. D(H 13,C 12,C 10,H 11) 0.03 0.000002 -0.01 0.02 77. D(H 13,C 12,C 10,C 9) -179.81 -0.000407 0.24 -179.56 78. D(C 16,C 14,C 12,H 13) -179.98 0.000042 -0.01 -179.99 79. D(C 16,C 14,C 12,C 10) -0.05 0.000111 -0.06 -0.11 80. D(H 15,C 14,C 12,H 13) -0.08 0.000158 -0.09 -0.17 81. D(H 15,C 14,C 12,C 10) 179.84 0.000226 -0.13 179.71 82. D(C 18,C 16,C 14,C 12) -0.07 0.000151 -0.11 -0.18 83. D(H 17,C 16,C 14,H 15) -0.06 0.000090 -0.06 -0.12 84. D(H 17,C 16,C 14,C 12) 179.84 0.000205 -0.14 179.70 85. D(C 18,C 16,C 14,H 15) -179.97 0.000035 -0.03 -180.00 86. D(H 19,C 18,C 16,H 17) -0.14 0.000130 -0.11 -0.25 87. D(C 9,C 18,C 16,H 17) -179.93 -0.000106 0.08 -179.85 88. D(C 9,C 18,C 16,C 14) -0.02 -0.000052 0.05 0.02 89. D(H 19,C 18,C 9,C 10) -179.55 -0.000525 0.37 -179.19 90. D(H 19,C 18,C 9,C 0) 0.14 -0.000383 0.21 0.36 91. D(H 19,C 18,C 16,C 14) 179.77 0.000184 -0.14 179.63 92. D(C 16,C 18,C 9,C 10) 0.24 -0.000287 0.18 0.42 93. D(C 16,C 18,C 9,C 0) 179.94 -0.000145 0.02 179.96 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.247931 0.325752 -0.614687 C 0.972505 0.814361 -0.003579 H 0.902647 0.942513 1.080217 H 1.281826 1.793586 -0.400130 H 1.824749 0.145906 -0.165369 C -0.162359 0.051231 -2.084996 H 0.653337 -0.638728 -2.322023 H 0.016511 0.990219 -2.623670 H -1.080045 -0.382638 -2.480294 C -1.455265 1.126881 -0.338593 C -1.396389 2.333175 0.358095 H -0.450551 2.716602 0.714735 C -2.549105 3.066279 0.597913 H -2.485244 4.006028 1.135051 C -3.777918 2.604766 0.158456 H -4.677092 3.178583 0.352046 C -3.850461 1.401861 -0.527525 H -4.809338 1.030015 -0.871260 C -2.701452 0.671957 -0.772967 H -2.776094 -0.268410 -1.304641 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.468522 0.615582 -1.161590 1 C 6.0000 0 12.011 1.837769 1.538919 -0.006763 2 H 1.0000 0 1.008 1.705755 1.781092 2.041315 3 H 1.0000 0 1.008 2.422300 3.389386 -0.756137 4 H 1.0000 0 1.008 3.448276 0.275722 -0.312502 5 C 6.0000 0 12.011 -0.306813 0.096813 -3.940072 6 H 1.0000 0 1.008 1.234628 -1.207020 -4.387988 7 H 1.0000 0 1.008 0.031201 1.871243 -4.958017 8 H 1.0000 0 1.008 -2.040989 -0.723081 -4.687076 9 C 6.0000 0 12.011 -2.750053 2.129497 -0.639848 10 C 6.0000 0 12.011 -2.638793 4.409063 0.676702 11 H 1.0000 0 1.008 -0.851418 5.133633 1.350654 12 C 6.0000 0 12.011 -4.817110 5.794428 1.129891 13 H 1.0000 0 1.008 -4.696431 7.570295 2.144936 14 C 6.0000 0 12.011 -7.139231 4.922293 0.299439 15 H 1.0000 0 1.008 -8.838424 6.006652 0.665271 16 C 6.0000 0 12.011 -7.276318 2.649133 -0.996877 17 H 1.0000 0 1.008 -9.088332 1.946446 -1.646443 18 C 6.0000 0 12.011 -5.105004 1.269815 -1.460697 19 H 1.0000 0 1.008 -5.246058 -0.507220 -2.465414 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.449709475761 0.00000000 0.00000000 H 2 1 0 1.093579929063 113.79626292 0.00000000 H 2 1 3 1.100824007362 112.61325988 239.72237266 H 2 1 3 1.095138359176 112.77620052 120.15987730 C 1 2 3 1.498163466055 115.30106699 183.89016295 H 6 1 2 1.094342143649 111.75683136 54.95894111 H 6 1 2 1.097206260826 109.53111636 295.11206718 H 6 1 2 1.089334831562 112.39541235 175.73876314 C 1 2 3 1.475022730529 115.28429092 55.06462159 C 10 1 2 1.394269404783 121.92922154 5.64896743 H 11 10 1 1.081118395359 120.57198897 0.19074205 C 11 10 1 1.386977950650 120.57089374 179.76596240 H 13 11 10 1.084307775033 119.65654977 180.43912699 C 13 11 10 1.384232199655 120.44194006 0.55472481 H 15 13 11 1.084093063550 120.20741954 179.71287259 C 15 13 11 1.386655063629 119.51969756 359.89322518 H 17 15 13 1.084374357171 120.03630299 179.69587953 C 17 15 13 1.383193533303 120.13856552 359.82180049 H 19 17 15 1.082837923365 119.21768950 179.62457312 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.739553882938 0.00000000 0.00000000 H 2 1 0 2.066566571482 113.79626292 0.00000000 H 2 1 3 2.080255895559 112.61325988 239.72237266 H 2 1 3 2.069511577594 112.77620052 120.15987730 C 1 2 3 2.831118654690 115.30106699 183.89016295 H 6 1 2 2.068006948304 111.75683136 54.95894111 H 6 1 2 2.073419345384 109.53111636 295.11206718 H 6 1 2 2.058544499793 112.39541235 175.73876314 C 1 2 3 2.787389002009 115.28429092 55.06462159 C 10 1 2 2.634787331945 121.92922154 5.64896743 H 11 10 1 2.043017685573 120.57198897 0.19074205 C 11 10 1 2.621008480515 120.57089374 179.76596240 H 13 11 10 2.049044739694 119.65654977 180.43912699 C 13 11 10 2.615819763103 120.44194006 0.55472481 H 15 13 11 2.048638993793 120.20741954 179.71287259 C 15 13 11 2.620398312474 119.51969756 359.89322518 H 17 15 13 2.049170561699 120.03630299 179.69587953 C 17 15 13 2.613856968153 120.13856552 359.82180049 H 19 17 15 2.046267122583 119.21768950 179.62457312 ************************************************************ * 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 ... 7.886e-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) ... 21604 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21604 Total number of batches ... 349 Average number of points per batch ... 61 Average number of grid points per atom ... 1080 Average number of shells per batch ... 99.56 (69.62%) Average number of basis functions per batch ... 245.51 (71.16%) Average number of large shells per batch ... 79.24 (79.60%) Average number of large basis fcns per batch ... 192.98 (78.60%) Maximum spatial batch extension ... 15.68, 14.88, 12.74 au Average spatial batch extension ... 0.35, 0.36, 0.33 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) ... 8043 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8043 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 ... 101.67 (71.10%) Average number of basis functions per batch ... 250.78 (72.69%) Average number of large shells per batch ... 81.56 (80.22%) Average number of large basis fcns per batch ... 199.33 (79.49%) Maximum spatial batch extension ... 17.16, 14.05, 12.17 au Average spatial batch extension ... 0.62, 0.54, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10232 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10232 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 512 Average number of shells per batch ... 102.23 (71.49%) Average number of basis functions per batch ... 251.95 (73.03%) Average number of large shells per batch ... 82.64 (80.84%) Average number of large basis fcns per batch ... 202.45 (80.35%) Maximum spatial batch extension ... 18.36, 17.02, 13.23 au Average spatial batch extension ... 0.46, 0.49, 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) ... 18834 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 18834 Total number of batches ... 302 Average number of points per batch ... 62 Average number of grid points per atom ... 942 Average number of shells per batch ... 99.82 (69.80%) Average number of basis functions per batch ... 246.90 (71.56%) Average number of large shells per batch ... 79.85 (79.99%) Average number of large basis fcns per batch ... 194.97 (78.97%) Maximum spatial batch extension ... 14.96, 17.50, 12.13 au Average spatial batch extension ... 0.35, 0.36, 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 = 0.323 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 ... 611 GEPOL Volume ... 1129.1270 GEPOL Surface-area ... 618.0335 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 -348.8408542305 0.000000000000 0.00818279 0.00017259 0.0100604 0.013994060 1 -348.8422920987 -0.001437868233 0.00243341 0.00006149 0.0088163 0.012478076 2 -348.8442994097 -0.002007311016 0.00450146 0.00009773 0.0073642 0.010189480 3 -348.8467871329 -0.002487723160 0.00768291 0.00013897 0.0048662 0.006240796 4 -348.8482687084 -0.001481575454 0.00193999 0.00002315 0.0007896 0.000442088 *** 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 -348.84827657 -0.0000078604 0.000201 0.000201 0.005425 0.000069 *** Restarting incremental Fock matrix formation *** 6 -348.84827793 -0.0000013629 0.000152 0.000676 0.002060 0.000026 7 -348.84827806 -0.0000001329 0.000150 0.000349 0.000743 0.000008 8 -348.84827874 -0.0000006706 0.000065 0.000290 0.001463 0.000018 9 -348.84827876 -0.0000000207 0.000053 0.000132 0.000168 0.000002 10 -348.84827884 -0.0000000799 0.000016 0.000045 0.000502 0.000006 11 -348.84827884 -0.0000000009 0.000016 0.000022 0.000182 0.000002 12 -348.84827885 -0.0000000155 0.000004 0.000013 0.000100 0.000001 13 -348.84827886 -0.0000000075 0.000004 0.000006 0.000075 0.000001 **** Energy 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) ... 83887 ( 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 ... 83887 Total number of batches ... 1322 Average number of points per batch ... 63 Average number of grid points per atom ... 4194 Average number of shells per batch ... 93.11 (65.11%) Average number of basis functions per batch ... 227.76 (66.02%) Average number of large shells per batch ... 72.53 (77.90%) Average number of large basis fcns per batch ... 175.04 (76.85%) Maximum spatial batch extension ... 14.68, 18.80, 16.27 au Average spatial batch extension ... 0.27, 0.27, 0.26 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000301211 Integrated number of electrons ... 65.000069948 Previous integrated no of electrons ... 64.996046762 Old exchange energy = -5.877098765 Eh New exchange energy = -5.877108594 Eh Exchange energy change after final integration = -0.000009829 Eh Total energy after final integration = -348.848589897 Eh Final COS-X integration done in = 4.345 sec Total Energy : -348.84858990 Eh -9492.65273 eV Last Energy change ... 2.6210e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.757647 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.007647 Total SCF time: 0 days 0 hours 0 min 47 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.848589897469 ------------------------- -------------------- ************************************************************ * 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 : 0.024351590 -0.037545507 0.027272068 2 C : -0.027653116 0.006369815 -0.018462386 3 H : 0.002271054 -0.000195350 0.000263734 4 H : 0.001602478 0.000723021 0.002183676 5 H : 0.001377468 0.000327478 0.002904660 6 C : -0.006048295 0.020666535 -0.003814164 7 H : -0.000755974 -0.001496187 0.001130108 8 H : -0.001077511 -0.000051205 -0.000149334 9 H : -0.000346849 -0.000700655 0.001152205 10 C : -0.006884462 0.018769023 -0.009083306 11 C : 0.006395374 -0.004174144 -0.004688194 12 H : -0.000361702 0.000123858 0.000133176 13 C : -0.002313909 0.000246142 0.000093408 14 H : -0.000206140 -0.000132463 0.000297099 15 C : 0.001623776 -0.001503300 -0.000597185 16 H : -0.000057407 0.000126768 -0.000021583 17 C : -0.001127495 0.002297515 0.001280536 18 H : -0.000131996 0.000276169 -0.000071228 19 C : 0.008109637 -0.004002170 0.000702006 20 H : 0.000082223 0.000350514 -0.000821566 Difference to translation invariance: : -0.0011512568 0.0004758553 -0.0002962675 Norm of the cartesian gradient ... 0.0711788833 RMS gradient ... 0.0091891543 MAX gradient ... 0.0375455069 ------- TIMINGS ------- Total SCF gradient time ... 8.602 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.145 sec ( 1.7%) RI-J Coulomb gradient .... 0.799 sec ( 9.3%) COSX gradient .... 4.332 sec ( 50.4%) XC gradient .... 2.375 sec ( 27.6%) CPCM gradient .... 0.452 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.440 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 .... -348.848589897 Eh Current gradient norm .... 0.071178883 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 .... 0.954151494 Lowest eigenvalues of augmented Hessian: -0.009255719 0.002403241 0.009039725 0.017185749 0.024013713 Length of the computed step .... 0.313707118 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.009256 iter: 1 x= -0.010365 g= 7.581490 f(x)= 0.008412 iter: 2 x= -0.010528 g= 5.938984 f(x)= 0.000967 iter: 3 x= -0.010531 g= 5.744029 f(x)= 0.000016 iter: 4 x= -0.010531 g= 5.740778 f(x)= 0.000000 iter: 5 x= -0.010531 g= 5.740777 f(x)= 0.000000 The output lambda is .... -0.010531 (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)= 0.0919499226 RMS(Int)= 0.9216761047 Iter 1: RMS(Cart)= 0.0034807504 RMS(Int)= 0.0020173801 Iter 2: RMS(Cart)= 0.0002509621 RMS(Int)= 0.0000998073 Iter 3: RMS(Cart)= 0.0000198460 RMS(Int)= 0.0000122283 Iter 4: RMS(Cart)= 0.0000015152 RMS(Int)= 0.0000007666 Iter 5: RMS(Cart)= 0.0000001305 RMS(Int)= 0.0000000806 Iter 6: RMS(Cart)= 0.0000000096 RMS(Int)= 0.0000000053 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0153828685 0.0000050000 NO RMS gradient 0.0040926161 0.0001000000 NO MAX gradient 0.0217160589 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1168041206 0.0040000000 NO ........................................................ Max(Bonds) 0.0547 Max(Angles) 3.44 Max(Dihed) 6.69 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) 1.4497 -0.021716 0.0547 1.5044 2. B(H 2,C 1) 1.0936 0.000130 -0.0040 1.0896 3. B(H 3,C 1) 1.1008 0.000295 -0.0043 1.0965 4. B(H 4,C 1) 1.0951 0.000487 -0.0046 1.0905 5. B(C 5,C 0) 1.4982 -0.002291 -0.0007 1.4975 6. B(H 6,C 5) 1.0943 0.000204 -0.0018 1.0926 7. B(H 7,C 5) 1.0972 -0.000175 -0.0005 1.0967 8. B(H 8,C 5) 1.0893 0.000086 -0.0022 1.0872 9. B(C 9,C 0) 1.4750 -0.000485 -0.0184 1.4567 10. B(C 10,C 9) 1.3943 -0.005751 0.0091 1.4034 11. B(H 11,C 10) 1.0811 -0.000193 -0.0003 1.0808 12. B(C 12,C 10) 1.3870 0.001064 -0.0023 1.3846 13. B(H 13,C 12) 1.0843 0.000000 0.0002 1.0845 14. B(C 14,C 12) 1.3842 -0.000732 -0.0006 1.3837 15. B(H 15,C 14) 1.0841 0.000054 0.0000 1.0841 16. B(C 16,C 14) 1.3867 -0.001139 0.0005 1.3872 17. B(H 17,C 16) 1.0844 0.000009 0.0002 1.0845 18. B(C 18,C 16) 1.3832 0.001300 -0.0035 1.3797 19. B(C 18,C 9) 1.3959 -0.006415 0.0103 1.4062 20. B(H 19,C 18) 1.0828 0.000113 -0.0004 1.0825 21. A(C 5,C 0,C 9) 109.27 -0.014137 3.15 112.42 22. A(C 1,C 0,C 9) 115.28 -0.003792 3.44 118.72 23. A(C 1,C 0,C 5) 115.30 0.008924 -1.59 113.71 24. A(H 3,C 1,H 4) 105.73 -0.001652 0.49 106.22 25. A(H 2,C 1,H 3) 105.71 -0.002508 0.76 106.47 26. A(H 2,C 1,H 4) 105.52 -0.003408 1.10 106.62 27. A(C 0,C 1,H 4) 112.78 0.002472 -0.77 112.01 28. A(C 0,C 1,H 3) 112.61 0.003192 -1.04 111.57 29. A(C 0,C 1,H 2) 113.80 0.001096 -0.27 113.52 30. A(H 7,C 5,H 8) 107.46 0.000441 -0.19 107.27 31. A(H 6,C 5,H 8) 107.35 0.000319 0.19 107.54 32. A(C 0,C 5,H 8) 112.40 -0.001985 1.01 113.40 33. A(H 6,C 5,H 7) 108.16 0.001415 -0.86 107.30 34. A(C 0,C 5,H 7) 109.53 0.001280 -0.69 108.84 35. A(C 0,C 5,H 6) 111.76 -0.001307 0.51 112.27 36. A(C 10,C 9,C 18) 118.37 0.005873 -1.51 116.86 37. A(C 0,C 9,C 18) 119.70 -0.003554 0.81 120.51 38. A(C 0,C 9,C 10) 121.93 -0.002316 0.70 122.63 39. A(H 11,C 10,C 12) 118.86 0.000997 -0.27 118.59 40. A(C 9,C 10,C 12) 120.57 -0.002594 0.69 121.26 41. A(C 9,C 10,H 11) 120.57 0.001600 -0.43 120.15 42. A(H 13,C 12,C 14) 119.90 0.000249 -0.06 119.84 43. A(C 10,C 12,C 14) 120.44 -0.000770 0.20 120.64 44. A(C 10,C 12,H 13) 119.66 0.000521 -0.14 119.52 45. A(H 15,C 14,C 16) 120.27 -0.000325 0.13 120.40 46. A(C 12,C 14,C 16) 119.52 0.000719 -0.28 119.24 47. A(C 12,C 14,H 15) 120.21 -0.000394 0.16 120.36 48. A(H 17,C 16,C 18) 119.83 0.000520 -0.14 119.69 49. A(C 14,C 16,C 18) 120.14 -0.000655 0.15 120.28 50. A(C 14,C 16,H 17) 120.04 0.000135 -0.01 120.03 51. A(C 9,C 18,C 16) 120.96 -0.002567 0.75 121.71 52. A(C 16,C 18,H 19) 119.22 0.001338 -0.40 118.82 53. A(C 9,C 18,H 19) 119.82 0.001231 -0.36 119.47 54. D(H 4,C 1,C 0,C 9) 175.22 0.006680 -2.47 172.75 55. D(H 4,C 1,C 0,C 5) -55.95 -0.009212 3.42 -52.53 56. D(H 2,C 1,C 0,C 9) 55.06 0.008504 -3.16 51.91 57. D(H 2,C 1,C 0,C 5) -176.11 -0.007387 2.73 -173.38 58. D(H 3,C 1,C 0,C 5) 63.61 -0.007293 2.71 66.32 59. D(H 3,C 1,C 0,C 9) -65.21 0.008598 -3.18 -68.39 60. D(H 6,C 5,C 0,C 1) 54.96 0.006619 -3.71 51.25 61. D(H 8,C 5,C 0,C 1) 175.74 0.004686 -2.45 173.29 62. D(H 8,C 5,C 0,C 9) -52.53 -0.006119 3.50 -49.03 63. D(H 7,C 5,C 0,C 1) -64.89 0.004833 -2.48 -67.37 64. D(H 7,C 5,C 0,C 9) 66.85 -0.005972 3.46 70.31 65. D(H 6,C 5,C 0,C 9) -173.31 -0.004185 2.23 -171.07 66. D(C 18,C 9,C 0,C 1) -173.88 -0.001354 -2.99 -176.87 67. D(C 10,C 9,C 0,C 5) -126.10 0.003076 -6.69 -132.79 68. D(C 10,C 9,C 0,C 1) 5.65 -0.000990 -3.86 1.79 69. D(C 18,C 9,C 0,C 5) 54.38 0.002712 -5.82 48.56 70. D(C 12,C 10,C 9,C 18) -0.70 0.000507 -1.05 -1.75 71. D(C 12,C 10,C 9,C 0) 179.77 0.000190 -0.19 179.58 72. D(H 11,C 10,C 9,C 18) 179.72 0.000062 -0.19 179.53 73. D(H 11,C 10,C 9,C 0) 0.19 -0.000255 0.67 0.86 74. D(C 14,C 12,C 10,H 11) -179.86 -0.000015 0.01 -179.86 75. D(C 14,C 12,C 10,C 9) 0.55 -0.000455 0.85 1.41 76. D(H 13,C 12,C 10,H 11) 0.02 0.000018 -0.05 -0.03 77. D(H 13,C 12,C 10,C 9) -179.56 -0.000422 0.80 -178.76 78. D(C 16,C 14,C 12,H 13) -179.99 0.000036 -0.07 -180.06 79. D(C 16,C 14,C 12,C 10) -0.11 0.000069 -0.12 -0.23 80. D(H 15,C 14,C 12,H 13) -0.17 0.000167 -0.32 -0.49 81. D(H 15,C 14,C 12,C 10) 179.71 0.000200 -0.37 179.34 82. D(C 18,C 16,C 14,C 12) -0.18 0.000194 -0.38 -0.56 83. D(H 17,C 16,C 14,H 15) -0.12 0.000141 -0.28 -0.41 84. D(H 17,C 16,C 14,C 12) 179.70 0.000271 -0.53 179.16 85. D(C 18,C 16,C 14,H 15) -180.00 0.000063 -0.14 -180.13 86. D(H 19,C 18,C 16,H 17) -0.25 0.000245 -0.50 -0.75 87. D(C 9,C 18,C 16,H 17) -179.86 -0.000162 0.31 -179.54 88. D(C 9,C 18,C 16,C 14) 0.02 -0.000086 0.17 0.18 89. D(H 19,C 18,C 9,C 10) -179.19 -0.000650 1.36 -177.82 90. D(H 19,C 18,C 9,C 0) 0.36 -0.000336 0.52 0.88 91. D(H 19,C 18,C 16,C 14) 179.62 0.000321 -0.65 178.98 92. D(C 16,C 18,C 9,C 10) 0.42 -0.000241 0.55 0.96 93. D(C 16,C 18,C 9,C 0) 179.96 0.000074 -0.29 179.67 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.259817 0.379656 -0.622066 C 1.047115 0.840849 -0.036769 H 1.005018 1.014971 1.038033 H 1.382614 1.780796 -0.491024 H 1.847224 0.119206 -0.204940 C -0.156969 -0.007534 -2.064971 H 0.655176 -0.715506 -2.246402 H 0.054422 0.890268 -2.658372 H -1.069113 -0.448120 -2.459651 C -1.460727 1.155780 -0.344020 C -1.439433 2.337595 0.412554 H -0.505214 2.714593 0.804129 C -2.597204 3.058191 0.652414 H -2.545145 3.978541 1.223712 C -3.816704 2.613119 0.173653 H -4.721984 3.175270 0.373096 C -3.868535 1.434843 -0.556483 H -4.819354 1.066842 -0.926270 C -2.714508 0.722839 -0.811072 H -2.784533 -0.202257 -1.368770 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.490983 0.717446 -1.175534 1 C 6.0000 0 12.011 1.978761 1.588975 -0.069483 2 H 1.0000 0 1.008 1.899209 1.918017 1.961598 3 H 1.0000 0 1.008 2.612762 3.365216 -0.927901 4 H 1.0000 0 1.008 3.490747 0.225267 -0.387280 5 C 6.0000 0 12.011 -0.296628 -0.014238 -3.902229 6 H 1.0000 0 1.008 1.238103 -1.352110 -4.245085 7 H 1.0000 0 1.008 0.102842 1.682363 -5.023595 8 H 1.0000 0 1.008 -2.020331 -0.846825 -4.648067 9 C 6.0000 0 12.011 -2.760373 2.184107 -0.650104 10 C 6.0000 0 12.011 -2.720134 4.417414 0.779614 11 H 1.0000 0 1.008 -0.954716 5.129837 1.519583 12 C 6.0000 0 12.011 -4.908004 5.779143 1.232885 13 H 1.0000 0 1.008 -4.809626 7.518354 2.312481 14 C 6.0000 0 12.011 -7.212525 4.938080 0.328156 15 H 1.0000 0 1.008 -8.923257 6.000390 0.705049 16 C 6.0000 0 12.011 -7.310471 2.711460 -1.051601 17 H 1.0000 0 1.008 -9.107259 2.016039 -1.750397 18 C 6.0000 0 12.011 -5.129677 1.365968 -1.532705 19 H 1.0000 0 1.008 -5.262004 -0.382211 -2.586600 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504441011400 0.00000000 0.00000000 H 2 1 0 1.089627907963 113.52675402 0.00000000 H 2 1 3 1.096542954236 111.55547962 239.70856899 H 2 1 3 1.090515627116 111.99452077 120.83101515 C 1 2 3 1.497487690897 113.23257917 186.59548392 H 6 1 2 1.092575026721 112.24703835 51.29419993 H 6 1 2 1.096749414598 108.83917892 292.67511095 H 6 1 2 1.087150244748 113.38886596 173.36589380 C 1 2 3 1.456660996859 118.59375817 51.93826653 C 10 1 2 1.403404664581 122.62075784 2.03160179 H 11 10 1 1.080843320018 120.14227899 0.85920596 C 11 10 1 1.384639354549 121.26190473 179.57262546 H 13 11 10 1.084498098299 119.52268507 181.24432346 C 13 11 10 1.383647960612 120.63824482 1.41597447 H 15 13 11 1.084123232330 120.36604250 179.34318268 C 15 13 11 1.387126732855 119.22871379 359.77800603 H 17 15 13 1.084538740512 120.03021403 179.15817899 C 17 15 13 1.379689077505 120.28062423 359.43627099 H 19 17 15 1.082466209425 118.81588632 178.97024809 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842981496186 0.00000000 0.00000000 H 2 1 0 2.059098333927 113.52675402 0.00000000 H 2 1 3 2.072165877587 111.55547962 239.70856899 H 2 1 3 2.060775880011 111.99452077 120.83101515 C 1 2 3 2.829841624713 113.23257917 186.59548392 H 6 1 2 2.064667581265 112.24703835 51.29419993 H 6 1 2 2.072556031128 108.83917892 292.67511095 H 6 1 2 2.054416228999 113.38886596 173.36589380 C 1 2 3 2.752690354029 118.59375817 51.93826653 C 10 1 2 2.652050471126 122.62075784 2.03160179 H 11 10 1 2.042497868511 120.14227899 0.85920596 C 11 10 1 2.616589174347 121.26190473 179.57262546 H 13 11 10 2.049404398544 119.52268507 181.24432346 C 13 11 10 2.614715711316 120.63824482 1.41597447 H 15 13 11 2.048696004525 120.36604250 179.34318268 C 15 13 11 2.621289638137 119.22871379 359.77800603 H 17 15 13 2.049481201196 120.03021403 179.15817899 C 17 15 13 2.607234506448 120.28062423 359.43627099 H 19 17 15 2.045564685037 118.81588632 178.97024809 ************************************************************ * 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 ... 8.073e-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) ... 21632 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21632 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 ... 99.53 (69.60%) Average number of basis functions per batch ... 245.98 (71.30%) Average number of large shells per batch ... 79.40 (79.77%) Average number of large basis fcns per batch ... 193.00 (78.46%) Maximum spatial batch extension ... 17.29, 16.25, 13.25 au Average spatial batch extension ... 0.36, 0.40, 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) ... 8044 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8044 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 ... 101.22 (70.78%) Average number of basis functions per batch ... 249.67 (72.37%) Average number of large shells per batch ... 81.33 (80.35%) Average number of large basis fcns per batch ... 198.33 (79.44%) Maximum spatial batch extension ... 17.15, 14.59, 12.82 au Average spatial batch extension ... 0.49, 0.50, 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) ... 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 ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 512 Average number of shells per batch ... 101.23 (70.79%) Average number of basis functions per batch ... 249.32 (72.27%) Average number of large shells per batch ... 80.55 (79.57%) Average number of large basis fcns per batch ... 195.91 (78.58%) Maximum spatial batch extension ... 18.35, 16.96, 13.73 au Average spatial batch extension ... 0.47, 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) ... 18844 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 18844 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 ... 99.69 (69.71%) Average number of basis functions per batch ... 246.21 (71.36%) Average number of large shells per batch ... 79.54 (79.78%) Average number of large basis fcns per batch ... 192.97 (78.38%) Maximum spatial batch extension ... 16.61, 17.57, 12.54 au Average spatial batch extension ... 0.37, 0.39, 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 = 0.322 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 ... 596 GEPOL Volume ... 1133.1459 GEPOL Surface-area ... 622.0250 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 -348.8461009405 0.000000000000 0.00252660 0.00005441 0.0066966 0.013572990 1 -348.8475813024 -0.001480361880 0.00290253 0.00007503 0.0060193 0.012243581 2 -348.8499759665 -0.002394664141 0.00474171 0.00011929 0.0048270 0.009840464 3 -348.8527747742 -0.002798807730 0.00714319 0.00018917 0.0029106 0.005918014 *** 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 -348.85437365 -0.0015988717 0.000254 0.000254 0.000507 0.000011 *** Restarting incremental Fock matrix formation *** 5 -348.85437557 -0.0000019279 0.000179 0.000783 0.000583 0.000012 6 -348.85437498 0.0000005917 0.000287 0.000429 0.000265 0.000005 7 -348.85437636 -0.0000013799 0.000057 0.000260 0.000191 0.000004 8 -348.85437639 -0.0000000329 0.000059 0.000197 0.000080 0.000001 9 -348.85437645 -0.0000000534 0.000012 0.000064 0.000084 0.000002 10 -348.85437645 -0.0000000025 0.000005 0.000019 0.000016 0.000000 11 -348.85437645 -0.0000000026 0.000003 0.000008 0.000025 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84018 ( 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 ... 84018 Total number of batches ... 1322 Average number of points per batch ... 63 Average number of grid points per atom ... 4201 Average number of shells per batch ... 92.89 (64.96%) Average number of basis functions per batch ... 227.22 (65.86%) Average number of large shells per batch ... 71.83 (77.32%) Average number of large basis fcns per batch ... 173.51 (76.37%) Maximum spatial batch extension ... 14.83, 15.30, 17.11 au Average spatial batch extension ... 0.25, 0.26, 0.25 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000197236 Integrated number of electrons ... 65.000021591 Previous integrated no of electrons ... 64.997766355 Old exchange energy = -5.874525902 Eh New exchange energy = -5.874543021 Eh Exchange energy change after final integration = -0.000017119 Eh Total energy after final integration = -348.854590806 Eh Final COS-X integration done in = 4.230 sec Total Energy : -348.85459081 Eh -9492.81602 eV Last Energy change ... 2.5038e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.759820 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.009820 Total SCF time: 0 days 0 hours 0 min 41 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.854590806130 ------------------------- -------------------- ************************************************************ * 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 : -0.006135061 -0.033468653 0.018333688 2 C : 0.005282325 0.008907376 -0.005885190 3 H : 0.001990324 -0.000537631 -0.001555082 4 H : 0.001540988 -0.000969268 0.002282205 5 H : 0.000863159 0.002139005 0.002513760 6 C : -0.004075371 0.015131604 -0.005121920 7 H : -0.000928938 -0.000247268 -0.000046608 8 H : -0.000585510 -0.000675032 0.000678237 9 H : 0.001162295 0.000001013 0.000907122 10 C : -0.000306309 0.010414065 -0.011610927 11 C : 0.001852235 -0.000669197 -0.001350517 12 H : -0.001567067 0.000204682 0.000009110 13 C : -0.002206817 -0.000213802 -0.000951926 14 H : -0.000304602 0.000081535 0.000105690 15 C : 0.002097072 -0.001131711 -0.000225864 16 H : -0.000203997 0.000091766 0.000076475 17 C : -0.000311711 0.001077499 0.000569277 18 H : -0.000337733 0.000248261 0.000035236 19 C : 0.000761939 -0.000780396 0.001335682 20 H : 0.000044274 0.000344538 0.000004337 Difference to translation invariance: : -0.0013685040 -0.0000516142 0.0001027840 Norm of the cartesian gradient ... 0.0469778961 RMS gradient ... 0.0060648203 MAX gradient ... 0.0334686531 ------- TIMINGS ------- Total SCF gradient time ... 8.549 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.142 sec ( 1.7%) RI-J Coulomb gradient .... 0.795 sec ( 9.3%) COSX gradient .... 4.263 sec ( 49.9%) XC gradient .... 2.346 sec ( 27.4%) CPCM gradient .... 0.444 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 .... -348.854590806 Eh Current gradient norm .... 0.046977896 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 .... 0.889299781 Lowest eigenvalues of augmented Hessian: -0.005292952 0.003471084 0.009047341 0.017193794 0.024030902 Length of the computed step .... 0.514252596 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.005293 iter: 1 x= -0.008001 g= 64.420644 f(x)= 0.174456 iter: 2 x= -0.010557 g= 25.153661 f(x)= 0.064286 iter: 3 x= -0.011942 g= 12.952480 f(x)= 0.017946 iter: 4 x= -0.012201 g= 9.599162 f(x)= 0.002485 iter: 5 x= -0.012208 g= 9.110840 f(x)= 0.000064 iter: 6 x= -0.012208 g= 9.098084 f(x)= 0.000000 iter: 7 x= -0.012208 g= 9.098075 f(x)= 0.000000 The output lambda is .... -0.012208 (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)= 0.1120542166 RMS(Int)= 0.6435689263 Iter 1: RMS(Cart)= 0.0049707581 RMS(Int)= 0.0023643678 Iter 2: RMS(Cart)= 0.0004249417 RMS(Int)= 0.0001431784 Iter 3: RMS(Cart)= 0.0000420037 RMS(Int)= 0.0000202132 Iter 4: RMS(Cart)= 0.0000036223 RMS(Int)= 0.0000014981 Iter 5: RMS(Cart)= 0.0000003922 RMS(Int)= 0.0000001982 Iter 6: RMS(Cart)= 0.0000000338 RMS(Int)= 0.0000000156 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0060009087 0.0000050000 NO RMS gradient 0.0028697217 0.0001000000 NO MAX gradient 0.0136524095 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1483640690 0.0040000000 NO ........................................................ Max(Bonds) 0.0260 Max(Angles) 3.57 Max(Dihed) 8.50 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) 1.5044 0.010622 0.0217 1.5262 2. B(H 2,C 1) 1.0896 -0.001700 0.0020 1.0917 3. B(H 3,C 1) 1.0965 -0.001235 0.0011 1.0977 4. B(H 4,C 1) 1.0905 -0.001144 0.0005 1.0911 5. B(C 5,C 0) 1.4975 -0.000547 0.0003 1.4978 6. B(H 6,C 5) 1.0926 -0.000459 -0.0001 1.0925 7. B(H 7,C 5) 1.0967 -0.001030 0.0017 1.0984 8. B(H 8,C 5) 1.0872 -0.001376 0.0017 1.0889 9. B(C 9,C 0) 1.4567 0.002621 -0.0260 1.4307 10. B(C 10,C 9) 1.4034 -0.000762 0.0041 1.4075 11. B(H 11,C 10) 1.0808 -0.001234 0.0023 1.0831 12. B(C 12,C 10) 1.3846 0.000872 -0.0021 1.3825 13. B(H 13,C 12) 1.0845 0.000099 -0.0001 1.0844 14. B(C 14,C 12) 1.3836 -0.001937 0.0019 1.3856 15. B(H 15,C 14) 1.0841 0.000174 -0.0003 1.0838 16. B(C 16,C 14) 1.3871 -0.001953 0.0024 1.3895 17. B(H 17,C 16) 1.0845 0.000154 -0.0002 1.0843 18. B(C 18,C 16) 1.3797 -0.000151 -0.0013 1.3783 19. B(C 18,C 9) 1.4063 -0.000731 0.0047 1.4109 20. B(H 19,C 18) 1.0825 -0.000289 0.0004 1.0829 21. A(C 5,C 0,C 9) 112.23 -0.013652 3.57 115.80 22. A(C 1,C 0,C 9) 118.59 0.005370 0.84 119.43 23. A(C 1,C 0,C 5) 113.23 0.002241 -0.54 112.69 24. A(H 3,C 1,H 4) 106.19 -0.002456 0.71 106.90 25. A(H 2,C 1,H 3) 106.47 -0.002197 0.73 107.20 26. A(H 2,C 1,H 4) 106.63 -0.003174 1.08 107.71 27. A(C 0,C 1,H 4) 111.99 0.003353 -0.98 111.01 28. A(C 0,C 1,H 3) 111.56 0.002884 -0.97 110.58 29. A(C 0,C 1,H 2) 113.53 0.000906 -0.31 113.21 30. A(H 7,C 5,H 8) 107.28 0.000349 -0.15 107.13 31. A(H 6,C 5,H 8) 107.50 -0.000410 0.26 107.76 32. A(C 0,C 5,H 8) 113.39 -0.000640 0.61 114.00 33. A(H 6,C 5,H 7) 107.30 0.000362 -0.51 106.79 34. A(C 0,C 5,H 7) 108.84 -0.000001 -0.33 108.51 35. A(C 0,C 5,H 6) 112.25 0.000393 0.06 112.31 36. A(C 10,C 9,C 18) 116.86 -0.000248 -0.53 116.33 37. A(C 0,C 9,C 18) 120.50 -0.002957 1.05 121.55 38. A(C 0,C 9,C 10) 122.62 0.003206 -0.52 122.10 39. A(H 11,C 10,C 12) 118.58 -0.000583 0.04 118.63 40. A(C 9,C 10,C 12) 121.26 -0.000697 0.37 121.63 41. A(C 9,C 10,H 11) 120.14 0.001279 -0.42 119.72 42. A(H 13,C 12,C 14) 119.84 -0.000461 0.07 119.91 43. A(C 10,C 12,C 14) 120.64 0.000359 0.01 120.65 44. A(C 10,C 12,H 13) 119.52 0.000101 -0.08 119.44 45. A(H 15,C 14,C 16) 120.40 -0.000258 0.09 120.50 46. A(C 12,C 14,C 16) 119.23 0.000471 -0.19 119.04 47. A(C 12,C 14,H 15) 120.37 -0.000213 0.09 120.46 48. A(H 17,C 16,C 18) 119.69 0.000503 -0.16 119.53 49. A(C 14,C 16,C 18) 120.28 -0.000408 0.14 120.42 50. A(C 14,C 16,H 17) 120.03 -0.000094 0.02 120.05 51. A(C 9,C 18,C 16) 121.71 0.000519 0.18 121.89 52. A(C 16,C 18,H 19) 118.82 -0.000160 -0.12 118.69 53. A(C 9,C 18,H 19) 119.47 -0.000358 -0.06 119.40 54. D(H 4,C 1,C 0,C 9) 172.77 0.005936 -2.42 170.35 55. D(H 4,C 1,C 0,C 5) -52.57 -0.007282 3.06 -49.51 56. D(H 2,C 1,C 0,C 9) 51.94 0.006933 -2.90 49.04 57. D(H 2,C 1,C 0,C 5) -173.40 -0.006286 2.58 -170.82 58. D(H 3,C 1,C 0,C 5) 66.30 -0.006188 2.57 68.88 59. D(H 3,C 1,C 0,C 9) -68.35 0.007030 -2.91 -71.26 60. D(H 6,C 5,C 0,C 1) 51.29 0.002458 -2.11 49.18 61. D(H 8,C 5,C 0,C 1) 173.37 0.001735 -1.26 172.11 62. D(H 8,C 5,C 0,C 9) -49.07 -0.002429 2.59 -46.48 63. D(H 7,C 5,C 0,C 1) -67.32 0.001769 -1.28 -68.61 64. D(H 7,C 5,C 0,C 9) 70.24 -0.002395 2.56 72.80 65. D(H 6,C 5,C 0,C 9) -171.14 -0.001706 1.73 -169.41 66. D(C 18,C 9,C 0,C 1) -176.61 -0.001903 -4.87 -181.48 67. D(C 10,C 9,C 0,C 5) -133.05 0.004654 -8.50 -141.55 68. D(C 10,C 9,C 0,C 1) 2.03 -0.001847 -5.09 -3.06 69. D(C 18,C 9,C 0,C 5) 48.31 0.004599 -8.28 40.03 70. D(C 12,C 10,C 9,C 18) -1.74 -0.000066 0.06 -1.68 71. D(C 12,C 10,C 9,C 0) 179.57 -0.000083 0.25 179.82 72. D(H 11,C 10,C 9,C 18) 179.54 -0.000010 0.04 179.58 73. D(H 11,C 10,C 9,C 0) 0.86 -0.000027 0.23 1.09 74. D(C 14,C 12,C 10,H 11) -179.85 0.000086 -0.12 -179.97 75. D(C 14,C 12,C 10,C 9) 1.42 0.000118 -0.13 1.28 76. D(H 13,C 12,C 10,H 11) -0.02 -0.000019 0.08 0.06 77. D(H 13,C 12,C 10,C 9) -178.76 0.000012 0.06 -178.69 78. D(C 16,C 14,C 12,H 13) 179.95 0.000021 -0.03 179.92 79. D(C 16,C 14,C 12,C 10) -0.22 -0.000084 0.16 -0.06 80. D(H 15,C 14,C 12,H 13) -0.48 0.000037 -0.10 -0.59 81. D(H 15,C 14,C 12,C 10) 179.34 -0.000067 0.09 179.43 82. D(C 18,C 16,C 14,C 12) -0.56 0.000012 -0.08 -0.64 83. D(H 17,C 16,C 14,H 15) -0.41 0.000038 -0.10 -0.51 84. D(H 17,C 16,C 14,C 12) 179.16 0.000055 -0.17 178.99 85. D(C 18,C 16,C 14,H 15) 179.87 -0.000004 -0.01 179.86 86. D(H 19,C 18,C 16,H 17) -0.75 0.000078 -0.21 -0.96 87. D(C 9,C 18,C 16,H 17) -179.55 -0.000017 0.08 -179.47 88. D(C 9,C 18,C 16,C 14) 0.18 0.000023 -0.01 0.16 89. D(H 19,C 18,C 9,C 10) -177.83 -0.000083 0.30 -177.53 90. D(H 19,C 18,C 9,C 0) 0.88 0.000018 0.10 0.99 91. D(H 19,C 18,C 16,C 14) 178.97 0.000118 -0.30 178.67 92. D(C 16,C 18,C 9,C 10) 0.95 0.000015 0.02 0.97 93. D(C 16,C 18,C 9,C 0) 179.67 0.000116 -0.18 179.49 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.273327 0.425511 -0.638505 C 1.059659 0.915879 -0.079991 H 1.019714 1.150366 0.985452 H 1.384356 1.826091 -0.600582 H 1.842958 0.170695 -0.226839 C -0.148264 -0.095579 -2.037116 H 0.676365 -0.804293 -2.143372 H 0.070829 0.748268 -2.705278 H -1.050037 -0.576499 -2.412866 C -1.462748 1.169640 -0.358449 C -1.454940 2.309335 0.467479 H -0.522635 2.654656 0.897276 C -2.609525 3.023570 0.728736 H -2.558936 3.908726 1.353143 C -3.825029 2.619099 0.200801 H -4.729746 3.176111 0.415081 C -3.868849 1.483351 -0.598489 H -4.813953 1.142789 -1.006661 C -2.716924 0.777751 -0.872428 H -2.786639 -0.115527 -1.480611 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.516513 0.804100 -1.206600 1 C 6.0000 0 12.011 2.002466 1.730761 -0.151162 2 H 1.0000 0 1.008 1.926980 2.173876 1.862234 3 H 1.0000 0 1.008 2.616053 3.450813 -1.134936 4 H 1.0000 0 1.008 3.482685 0.322567 -0.428663 5 C 6.0000 0 12.011 -0.280178 -0.180619 -3.849591 6 H 1.0000 0 1.008 1.278145 -1.519894 -4.050387 7 H 1.0000 0 1.008 0.133848 1.414021 -5.112235 8 H 1.0000 0 1.008 -1.984282 -1.089425 -4.559656 9 C 6.0000 0 12.011 -2.764193 2.210299 -0.677370 10 C 6.0000 0 12.011 -2.749439 4.364010 0.883407 11 H 1.0000 0 1.008 -0.987636 5.016573 1.695607 12 C 6.0000 0 12.011 -4.931287 5.713719 1.377112 13 H 1.0000 0 1.008 -4.835688 7.386422 2.557070 14 C 6.0000 0 12.011 -7.228258 4.949380 0.379458 15 H 1.0000 0 1.008 -8.937924 6.001980 0.784389 16 C 6.0000 0 12.011 -7.311064 2.803126 -1.130981 17 H 1.0000 0 1.008 -9.097053 2.159558 -1.902314 18 C 6.0000 0 12.011 -5.134243 1.469737 -1.648650 19 H 1.0000 0 1.008 -5.265985 -0.218313 -2.797950 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.526188543585 0.00000000 0.00000000 H 2 1 0 1.091672372764 113.21709065 0.00000000 H 2 1 3 1.097692382232 110.56208816 239.70727605 H 2 1 3 1.091063477708 110.99823787 121.28843604 C 1 2 3 1.497760696219 112.36981788 189.11865087 H 6 1 2 1.092510528600 112.30511080 49.14347792 H 6 1 2 1.098417317869 108.50587770 291.34866755 H 6 1 2 1.088882973781 114.00043899 172.06932381 C 1 2 3 1.430692562761 119.16768944 49.10996501 C 10 1 2 1.407523243654 122.10015141 357.06935459 H 11 10 1 1.083128357469 119.72081035 1.08153336 C 11 10 1 1.382552709380 121.63845173 179.81587382 H 13 11 10 1.084409759212 119.44135758 181.30195039 C 13 11 10 1.385555902678 120.65096642 1.27672167 H 15 13 11 1.083830870364 120.45975217 179.43332937 C 15 13 11 1.389499524331 119.04232308 359.93354683 H 17 15 13 1.084347500540 120.04847154 178.98861316 C 17 15 13 1.378347504184 120.42430891 359.35800886 H 19 17 15 1.082909331296 118.69130604 178.67334593 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.884078376105 0.00000000 0.00000000 H 2 1 0 2.062961812492 113.21709065 0.00000000 H 2 1 3 2.074337981710 110.56208816 239.70727605 H 2 1 3 2.061811167592 110.99823787 121.28843604 C 1 2 3 2.830357530006 112.36981788 189.11865087 H 6 1 2 2.064545697480 112.30511080 49.14347792 H 6 1 2 2.075707911529 108.50587770 291.34866755 H 6 1 2 2.057690612335 114.00043899 172.06932381 C 1 2 3 2.703617125456 119.16768944 49.10996501 C 10 1 2 2.659833457634 122.10015141 357.06935459 H 11 10 1 2.046815963500 119.72081035 1.08153336 C 11 10 1 2.612645986438 121.63845173 179.81587382 H 13 11 10 2.049237461861 119.44135758 181.30195039 C 13 11 10 2.618321199299 120.65096642 1.27672167 H 15 13 11 2.048143520478 120.45975217 179.43332937 C 15 13 11 2.625773564200 119.04232308 359.93354683 H 17 15 13 2.049119810023 120.04847154 178.98861316 C 17 15 13 2.604699300281 120.42430891 359.35800886 H 19 17 15 2.046402064017 118.69130604 178.67334593 ************************************************************ * 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 ... 8.207e-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) ... 21636 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21636 Total number of batches ... 346 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 99.64 (69.68%) Average number of basis functions per batch ... 245.78 (71.24%) Average number of large shells per batch ... 78.89 (79.17%) Average number of large basis fcns per batch ... 192.00 (78.12%) Maximum spatial batch extension ... 17.28, 15.85, 13.30 au Average spatial batch extension ... 0.35, 0.37, 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) ... 8034 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8034 Total number of batches ... 134 Average number of points per batch ... 59 Average number of grid points per atom ... 402 Average number of shells per batch ... 101.72 (71.13%) Average number of basis functions per batch ... 251.83 (73.00%) Average number of large shells per batch ... 81.33 (79.96%) Average number of large basis fcns per batch ... 199.00 (79.02%) Maximum spatial batch extension ... 19.59, 14.03, 13.22 au Average spatial batch extension ... 0.55, 0.53, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11150 ( 0.0 sec) # of grid points (after weights+screening) ... 10235 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10235 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 ... 101.00 (70.63%) Average number of basis functions per batch ... 248.82 (72.12%) Average number of large shells per batch ... 80.95 (80.15%) Average number of large basis fcns per batch ... 197.68 (79.45%) Maximum spatial batch extension ... 18.33, 16.88, 13.56 au Average spatial batch extension ... 0.48, 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) ... 18870 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 18870 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 ... 100.23 (70.09%) Average number of basis functions per batch ... 247.51 (71.74%) Average number of large shells per batch ... 80.10 (79.92%) Average number of large basis fcns per batch ... 195.85 (79.13%) Maximum spatial batch extension ... 16.60, 16.51, 12.47 au Average spatial batch extension ... 0.36, 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 = 0.337 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 ... 1134.4082 GEPOL Surface-area ... 622.1205 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 -348.8463276929 0.000000000000 0.00259050 0.00005551 0.0081221 0.015125707 1 -348.8483628925 -0.002035199644 0.00377626 0.00007382 0.0073314 0.013658146 2 -348.8517028455 -0.003339952991 0.00661148 0.00012043 0.0058883 0.010963638 3 -348.8555822605 -0.003879414964 0.01025485 0.00018349 0.0035406 0.006586712 4 -348.8577944699 -0.002212209366 0.00052231 0.00001337 0.0004677 0.000287540 *** 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 -348.85779787 -0.0000034044 0.000177 0.000177 0.000685 0.000015 *** Restarting incremental Fock matrix formation *** 6 -348.85779841 -0.0000005370 0.000068 0.000419 0.000294 0.000006 7 -348.85779846 -0.0000000513 0.000063 0.000222 0.000077 0.000002 8 -348.85779870 -0.0000002410 0.000027 0.000143 0.000121 0.000002 9 -348.85779872 -0.0000000149 0.000023 0.000081 0.000041 0.000001 10 -348.85779874 -0.0000000218 0.000008 0.000040 0.000054 0.000001 11 -348.85779873 0.0000000064 0.000006 0.000014 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84050 ( 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 ... 84050 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4202 Average number of shells per batch ... 93.34 (65.27%) Average number of basis functions per batch ... 228.61 (66.26%) Average number of large shells per batch ... 72.62 (77.80%) Average number of large basis fcns per batch ... 175.34 (76.70%) Maximum spatial batch extension ... 14.70, 13.36, 16.49 au Average spatial batch extension ... 0.25, 0.25, 0.25 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000093601 Integrated number of electrons ... 64.999972028 Previous integrated no of electrons ... 64.999649727 Old exchange energy = -5.873588493 Eh New exchange energy = -5.873606271 Eh Exchange energy change after final integration = -0.000017778 Eh Total energy after final integration = -348.857910126 Eh Final COS-X integration done in = 4.242 sec Total Energy : -348.85791013 Eh -9492.90634 eV Last Energy change ... -1.4030e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.762228 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.012228 Total SCF time: 0 days 0 hours 0 min 42 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.857910126336 ------------------------- -------------------- ************************************************************ * 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 : -0.022956526 -0.025667125 0.017365127 2 C : 0.014615538 0.010254383 -0.001839625 3 H : 0.000534981 0.000062027 0.000539392 4 H : 0.001153939 0.000149460 0.000835601 5 H : 0.000790643 0.000953096 0.001179952 6 C : -0.001469892 0.010536224 -0.005577775 7 H : -0.000241070 0.000023216 -0.000705815 8 H : -0.000113479 0.000039292 0.000411312 9 H : 0.000205689 -0.000191471 0.000090044 10 C : 0.006783107 0.004650743 -0.011539920 11 C : 0.000019182 -0.001941928 -0.002139352 12 H : 0.000435508 0.000222690 0.000599001 13 C : -0.001639282 0.000092437 -0.000501657 14 H : -0.000127086 0.000007318 -0.000032464 15 C : 0.001415757 -0.000167380 0.000303236 16 H : -0.000110403 0.000058182 0.000044910 17 C : -0.000530122 0.000020695 -0.000308469 18 H : -0.000160290 0.000131046 0.000084970 19 C : -0.000294431 0.000662646 0.001809323 20 H : 0.000120599 -0.000201912 0.000172125 Difference to translation invariance: : -0.0015676394 -0.0003063616 0.0007899159 Norm of the cartesian gradient ... 0.0466834654 RMS gradient ... 0.0060268095 MAX gradient ... 0.0256671255 ------- TIMINGS ------- Total SCF gradient time ... 8.518 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.814 sec ( 9.6%) COSX gradient .... 4.269 sec ( 50.1%) XC gradient .... 2.349 sec ( 27.6%) CPCM gradient .... 0.446 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.012 sec ( 0.1%) Potential .... 0.434 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 .... -348.857910126 Eh Current gradient norm .... 0.046683465 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 .... 0.903918432 Lowest eigenvalues of augmented Hessian: -0.005582623 0.002967464 0.009042277 0.017221107 0.023965651 Length of the computed step .... 0.473167567 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.005583 iter: 1 x= -0.008996 g= 39.229857 f(x)= 0.133888 iter: 2 x= -0.012398 g= 14.987504 f(x)= 0.050996 iter: 3 x= -0.014167 g= 7.917055 f(x)= 0.014001 iter: 4 x= -0.014444 g= 6.117778 f(x)= 0.001700 iter: 5 x= -0.014450 g= 5.894775 f(x)= 0.000031 iter: 6 x= -0.014450 g= 5.890642 f(x)= 0.000000 iter: 7 x= -0.014450 g= 5.890641 f(x)= 0.000000 The output lambda is .... -0.014450 (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)= 0.0953564349 RMS(Int)= 0.9213719119 Iter 1: RMS(Cart)= 0.0051808974 RMS(Int)= 0.0023508368 Iter 2: RMS(Cart)= 0.0004114792 RMS(Int)= 0.0001546970 Iter 3: RMS(Cart)= 0.0000467174 RMS(Int)= 0.0000223766 Iter 4: RMS(Cart)= 0.0000037928 RMS(Int)= 0.0000015621 Iter 5: RMS(Cart)= 0.0000004327 RMS(Int)= 0.0000002236 Iter 6: RMS(Cart)= 0.0000000367 RMS(Int)= 0.0000000162 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0033193202 0.0000050000 NO RMS gradient 0.0028446566 0.0001000000 NO MAX gradient 0.0191925027 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1354409208 0.0040000000 NO ........................................................ Max(Bonds) 0.0089 Max(Angles) 4.30 Max(Dihed) 7.76 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) 1.5262 0.019193 0.0089 1.5350 2. B(H 2,C 1) 1.0917 0.000469 -0.0001 1.0916 3. B(H 3,C 1) 1.0977 0.000194 0.0004 1.0981 4. B(H 4,C 1) 1.0911 -0.000221 0.0005 1.0916 5. B(C 5,C 0) 1.4978 0.001769 -0.0050 1.4928 6. B(H 6,C 5) 1.0925 -0.000068 -0.0005 1.0920 7. B(H 7,C 5) 1.0984 -0.000194 0.0012 1.0996 8. B(H 8,C 5) 1.0889 -0.000188 0.0012 1.0901 9. B(C 9,C 0) 1.4307 -0.006088 0.0005 1.4312 10. B(C 10,C 9) 1.4075 -0.001915 0.0061 1.4136 11. B(H 11,C 10) 1.0831 0.000729 0.0001 1.0833 12. B(C 12,C 10) 1.3826 0.000777 -0.0030 1.3796 13. B(H 13,C 12) 1.0844 -0.000040 0.0001 1.0845 14. B(C 14,C 12) 1.3856 -0.001260 0.0032 1.3887 15. B(H 15,C 14) 1.0838 0.000062 -0.0003 1.0835 16. B(C 16,C 14) 1.3895 -0.000637 0.0026 1.3921 17. B(H 17,C 16) 1.0843 0.000021 -0.0001 1.0842 18. B(C 18,C 16) 1.3783 -0.000235 -0.0010 1.3774 19. B(C 18,C 9) 1.4109 -0.000336 0.0044 1.4153 20. B(H 19,C 18) 1.0829 0.000082 0.0002 1.0831 21. A(C 5,C 0,C 9) 115.67 -0.008507 4.30 119.97 22. A(C 1,C 0,C 9) 119.17 0.003549 0.87 120.04 23. A(C 1,C 0,C 5) 112.37 0.000115 0.15 112.52 24. A(H 3,C 1,H 4) 106.87 -0.001424 0.86 107.73 25. A(H 2,C 1,H 3) 107.19 -0.001074 0.80 107.99 26. A(H 2,C 1,H 4) 107.72 -0.001417 1.21 108.93 27. A(C 0,C 1,H 4) 111.00 0.002029 -1.28 109.72 28. A(C 0,C 1,H 3) 110.56 0.001645 -1.17 109.39 29. A(C 0,C 1,H 2) 113.22 -0.000010 -0.23 112.99 30. A(H 7,C 5,H 8) 107.13 0.000211 -0.13 107.00 31. A(H 6,C 5,H 8) 107.76 -0.000516 0.30 108.06 32. A(C 0,C 5,H 8) 114.00 0.000026 0.55 114.55 33. A(H 6,C 5,H 7) 106.78 -0.000225 -0.36 106.41 34. A(C 0,C 5,H 7) 108.51 -0.000652 -0.12 108.39 35. A(C 0,C 5,H 6) 112.31 0.001107 -0.33 111.98 36. A(C 10,C 9,C 18) 116.33 -0.000334 -0.37 115.97 37. A(C 0,C 9,C 18) 121.55 -0.000046 0.87 122.42 38. A(C 0,C 9,C 10) 122.10 0.000378 -0.51 121.60 39. A(H 11,C 10,C 12) 118.63 -0.000179 0.08 118.71 40. A(C 9,C 10,C 12) 121.64 -0.000058 0.32 121.96 41. A(C 9,C 10,H 11) 119.72 0.000236 -0.40 119.32 42. A(H 13,C 12,C 14) 119.91 -0.000200 0.10 120.01 43. A(C 10,C 12,C 14) 120.65 0.000199 -0.02 120.63 44. A(C 10,C 12,H 13) 119.44 0.000001 -0.07 119.37 45. A(H 15,C 14,C 16) 120.50 -0.000071 0.09 120.59 46. A(C 12,C 14,C 16) 119.04 0.000108 -0.18 118.86 47. A(C 12,C 14,H 15) 120.46 -0.000037 0.09 120.55 48. A(H 17,C 16,C 18) 119.53 0.000453 -0.24 119.29 49. A(C 14,C 16,C 18) 120.42 -0.000650 0.26 120.69 50. A(C 14,C 16,H 17) 120.05 0.000197 -0.02 120.02 51. A(C 9,C 18,C 16) 121.89 0.000731 -0.00 121.89 52. A(C 16,C 18,H 19) 118.69 -0.000093 -0.10 118.59 53. A(C 9,C 18,H 19) 119.40 -0.000639 0.10 119.50 54. D(H 4,C 1,C 0,C 9) 170.40 0.004617 -3.47 166.93 55. D(H 4,C 1,C 0,C 5) -49.59 -0.005368 4.15 -45.44 56. D(H 2,C 1,C 0,C 9) 49.11 0.004973 -3.94 45.17 57. D(H 2,C 1,C 0,C 5) -170.88 -0.005012 3.68 -167.20 58. D(H 3,C 1,C 0,C 5) 68.83 -0.004803 3.65 72.47 59. D(H 3,C 1,C 0,C 9) -71.18 0.005183 -3.98 -75.16 60. D(H 6,C 5,C 0,C 1) 49.14 0.002102 -2.88 46.27 61. D(H 8,C 5,C 0,C 1) 172.07 0.002311 -2.23 169.84 62. D(H 8,C 5,C 0,C 9) -46.44 -0.002332 3.76 -42.68 63. D(H 7,C 5,C 0,C 1) -68.65 0.002139 -2.14 -70.80 64. D(H 7,C 5,C 0,C 9) 72.84 -0.002504 3.85 76.69 65. D(H 6,C 5,C 0,C 9) -169.36 -0.002541 3.12 -166.25 66. D(C 18,C 9,C 0,C 1) 178.65 -0.002081 -1.53 177.12 67. D(C 10,C 9,C 0,C 5) -141.68 0.004634 -7.51 -149.19 68. D(C 10,C 9,C 0,C 1) -2.93 -0.002179 -1.28 -4.21 69. D(C 18,C 9,C 0,C 5) 39.90 0.004732 -7.76 32.14 70. D(C 12,C 10,C 9,C 18) -1.69 -0.000210 0.51 -1.18 71. D(C 12,C 10,C 9,C 0) 179.82 -0.000121 0.23 180.04 72. D(H 11,C 10,C 9,C 18) 179.58 -0.000132 0.38 179.96 73. D(H 11,C 10,C 9,C 0) 1.08 -0.000043 0.09 1.17 74. D(C 14,C 12,C 10,H 11) -179.98 0.000100 -0.27 -180.24 75. D(C 14,C 12,C 10,C 9) 1.28 0.000172 -0.39 0.89 76. D(H 13,C 12,C 10,H 11) 0.05 0.000046 -0.08 -0.03 77. D(H 13,C 12,C 10,C 9) -178.70 0.000118 -0.20 -178.90 78. D(C 16,C 14,C 12,H 13) 179.91 0.000027 -0.09 179.82 79. D(C 16,C 14,C 12,C 10) -0.07 -0.000027 0.09 0.03 80. D(H 15,C 14,C 12,H 13) -0.59 -0.000012 -0.03 -0.62 81. D(H 15,C 14,C 12,C 10) 179.43 -0.000066 0.16 179.59 82. D(C 18,C 16,C 14,C 12) -0.64 -0.000040 0.07 -0.57 83. D(H 17,C 16,C 14,H 15) -0.51 -0.000042 0.07 -0.44 84. D(H 17,C 16,C 14,C 12) 178.99 -0.000080 0.13 179.12 85. D(C 18,C 16,C 14,H 15) 179.86 -0.000001 0.01 179.87 86. D(H 19,C 18,C 16,H 17) -0.96 -0.000036 0.03 -0.93 87. D(C 9,C 18,C 16,H 17) -179.47 0.000024 -0.01 -179.48 88. D(C 9,C 18,C 16,C 14) 0.16 -0.000016 0.05 0.22 89. D(H 19,C 18,C 9,C 10) -177.52 0.000198 -0.38 -177.91 90. D(H 19,C 18,C 9,C 0) 0.98 0.000116 -0.14 0.84 91. D(H 19,C 18,C 16,C 14) 178.67 -0.000077 0.09 178.76 92. D(C 16,C 18,C 9,C 10) 0.97 0.000145 -0.35 0.62 93. D(C 16,C 18,C 9,C 0) 179.48 0.000063 -0.11 179.37 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.273262 0.476669 -0.683929 C 1.066528 0.966121 -0.116702 H 1.009290 1.235649 0.939554 H 1.396806 1.851891 -0.675326 H 1.825078 0.191562 -0.243822 C -0.114517 -0.168762 -2.020541 H 0.718151 -0.875020 -2.037232 H 0.125844 0.612204 -2.756365 H -1.003531 -0.685160 -2.382859 C -1.473475 1.196080 -0.383700 C -1.473251 2.303011 0.495533 H -0.539910 2.627939 0.939113 C -2.625884 3.001125 0.791088 H -2.574303 3.855088 1.457562 C -3.843288 2.622284 0.240646 H -4.748845 3.167451 0.478839 C -3.881407 1.524763 -0.614975 H -4.823965 1.203895 -1.044107 C -2.731022 0.832008 -0.921315 H -2.802708 -0.028857 -1.574681 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.516390 0.900774 -1.292439 1 C 6.0000 0 12.011 2.015446 1.825703 -0.220535 2 H 1.0000 0 1.008 1.907282 2.335038 1.775500 3 H 1.0000 0 1.008 2.639581 3.499567 -1.276182 4 H 1.0000 0 1.008 3.448897 0.361999 -0.460757 5 C 6.0000 0 12.011 -0.216407 -0.318914 -3.818269 6 H 1.0000 0 1.008 1.357109 -1.653548 -3.849810 7 H 1.0000 0 1.008 0.237811 1.156898 -5.208776 8 H 1.0000 0 1.008 -1.896398 -1.294764 -4.502952 9 C 6.0000 0 12.011 -2.784465 2.260263 -0.725089 10 C 6.0000 0 12.011 -2.784042 4.352060 0.936421 11 H 1.0000 0 1.008 -1.020282 4.966085 1.774667 12 C 6.0000 0 12.011 -4.962201 5.671304 1.494941 13 H 1.0000 0 1.008 -4.864727 7.285061 2.754393 14 C 6.0000 0 12.011 -7.262762 4.955399 0.454755 15 H 1.0000 0 1.008 -8.974017 5.985615 0.904874 16 C 6.0000 0 12.011 -7.334795 2.881384 -1.162134 17 H 1.0000 0 1.008 -9.115972 2.275032 -1.973076 18 C 6.0000 0 12.011 -5.160883 1.572268 -1.741034 19 H 1.0000 0 1.008 -5.296350 -0.054533 -2.975716 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.535039867008 0.00000000 0.00000000 H 2 1 0 1.091603635666 112.98665165 0.00000000 H 2 1 3 1.098059045737 109.37473657 239.68088536 H 2 1 3 1.091557905088 109.70909546 121.74835212 C 1 2 3 1.492753025349 112.08089575 192.78034118 H 6 1 2 1.091977863894 111.98874592 46.22774437 H 6 1 2 1.099599871935 108.38130496 289.15274571 H 6 1 2 1.090085000084 114.56394002 169.77595083 C 1 2 3 1.431153871619 119.61467719 45.18860095 C 10 1 2 1.413629142438 121.59845511 355.88408399 H 11 10 1 1.083267479429 119.32070827 1.18654323 C 11 10 1 1.379593144418 121.96198258 180.05631415 H 13 11 10 1.084482132228 119.36605647 181.09296263 C 13 11 10 1.388733560497 120.62757519 0.88472752 H 15 13 11 1.083501759806 120.54844763 179.59064926 C 15 13 11 1.392154432378 118.85991932 0.02313710 H 17 15 13 1.084216814762 120.02471511 179.12717889 C 17 15 13 1.377366307952 120.68624627 359.43128751 H 19 17 15 1.083104555701 118.59679614 178.77187303 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.900804953296 0.00000000 0.00000000 H 2 1 0 2.062831918201 112.98665165 0.00000000 H 2 1 3 2.075030875318 109.37473657 239.68088536 H 2 1 3 2.062745499933 109.70909546 121.74835212 C 1 2 3 2.820894403492 112.08089575 192.78034118 H 6 1 2 2.063539107063 111.98874592 46.22774437 H 6 1 2 2.077942614853 108.38130496 289.15274571 H 6 1 2 2.059962112854 114.56394002 169.77595083 C 1 2 3 2.704488872861 119.61467719 45.18860095 C 10 1 2 2.671371934137 121.59845511 355.88408399 H 11 10 1 2.047078865903 119.32070827 1.18654323 C 11 10 1 2.607053219185 121.96198258 180.05631415 H 13 11 10 2.049374227043 119.36605647 181.09296263 C 13 11 10 2.624326102324 120.62757519 0.88472752 H 15 13 11 2.047521591655 120.54844763 179.59064926 C 15 13 11 2.630790613319 118.85991932 0.02313710 H 17 15 13 2.048872849693 120.02471511 179.12717889 C 17 15 13 2.602845108119 120.68624627 359.43128751 H 19 17 15 2.046770984678 118.59679614 178.77187303 ************************************************************ * 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 ... 8.326e-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) ... 21639 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21639 Total number of batches ... 349 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 100.33 (70.16%) Average number of basis functions per batch ... 247.53 (71.75%) Average number of large shells per batch ... 79.76 (79.49%) Average number of large basis fcns per batch ... 194.20 (78.45%) Maximum spatial batch extension ... 15.60, 15.96, 13.41 au Average spatial batch extension ... 0.34, 0.35, 0.32 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) ... 8030 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8030 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 ... 101.56 (71.02%) Average number of basis functions per batch ... 250.56 (72.62%) Average number of large shells per batch ... 81.17 (79.92%) Average number of large basis fcns per batch ... 198.83 (79.36%) Maximum spatial batch extension ... 14.84, 14.10, 12.86 au Average spatial batch extension ... 0.48, 0.47, 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 ... 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) ... 10233 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10233 Total number of batches ... 166 Average number of points per batch ... 61 Average number of grid points per atom ... 512 Average number of shells per batch ... 101.55 (71.01%) Average number of basis functions per batch ... 249.64 (72.36%) Average number of large shells per batch ... 80.91 (79.68%) Average number of large basis fcns per batch ... 197.82 (79.24%) Maximum spatial batch extension ... 18.33, 16.79, 13.92 au Average spatial batch extension ... 0.47, 0.46, 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) ... 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 ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.44 (70.23%) Average number of basis functions per batch ... 248.44 (72.01%) Average number of large shells per batch ... 80.38 (80.04%) Average number of large basis fcns per batch ... 195.82 (78.82%) Maximum spatial batch extension ... 14.89, 17.32, 12.35 au Average spatial batch extension ... 0.36, 0.36, 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 = 0.324 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 ... 603 GEPOL Volume ... 1136.6088 GEPOL Surface-area ... 623.1287 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 -348.8528345757 0.000000000000 0.00127158 0.00003769 0.0067024 0.012720035 1 -348.8542752418 -0.001440666115 0.00188631 0.00005819 0.0060308 0.011494250 2 -348.8566540057 -0.002378763816 0.00324670 0.00009615 0.0048283 0.009206437 3 -348.8593923701 -0.002738364483 0.00524199 0.00015141 0.0029001 0.005528799 *** 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 -348.86094583 -0.0015534610 0.000111 0.000111 0.000446 0.000007 *** Restarting incremental Fock matrix formation *** 5 -348.86094639 -0.0000005637 0.000079 0.000420 0.000228 0.000005 6 -348.86094629 0.0000001064 0.000119 0.000190 0.000105 0.000002 7 -348.86094663 -0.0000003450 0.000029 0.000134 0.000095 0.000001 8 -348.86094663 0.0000000004 0.000035 0.000087 0.000040 0.000001 9 -348.86094665 -0.0000000209 0.000005 0.000038 0.000020 0.000000 10 -348.86094664 0.0000000103 0.000005 0.000020 0.000007 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) ... 84114 ( 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 ... 84114 Total number of batches ... 1323 Average number of points per batch ... 63 Average number of grid points per atom ... 4206 Average number of shells per batch ... 93.71 (65.53%) Average number of basis functions per batch ... 229.51 (66.52%) Average number of large shells per batch ... 72.75 (77.63%) Average number of large basis fcns per batch ... 175.49 (76.46%) Maximum spatial batch extension ... 14.72, 13.29, 17.41 au Average spatial batch extension ... 0.25, 0.25, 0.25 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000256980 Integrated number of electrons ... 64.999923996 Previous integrated no of electrons ... 64.999398981 Old exchange energy = -5.872126407 Eh New exchange energy = -5.872141706 Eh Exchange energy change after final integration = -0.000015299 Eh Total energy after final integration = -348.861218924 Eh Final COS-X integration done in = 4.217 sec Total Energy : -348.86121892 Eh -9492.99638 eV Last Energy change ... -8.5737e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.763556 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.013556 Total SCF time: 0 days 0 hours 0 min 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.861218924241 ------------------------- -------------------- ************************************************************ * 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 : -0.022261627 -0.023024904 0.008695766 2 C : 0.020634686 0.010454162 0.002498566 3 H : -0.000913524 0.000451417 0.001286344 4 H : -0.000441366 0.000486639 -0.000595510 5 H : -0.000056431 -0.000831161 -0.000137818 6 C : 0.002355746 0.005588904 -0.004025841 7 H : 0.000151029 0.000404521 -0.000907203 8 H : -0.000006843 0.000526386 0.000523324 9 H : 0.000258752 -0.000443951 -0.000525715 10 C : 0.003127565 0.004479249 -0.007411526 11 C : -0.002181652 0.000665532 -0.000455849 12 H : 0.001003946 -0.000151841 0.000375907 13 C : 0.000728003 0.000351125 0.000489575 14 H : 0.000094662 0.000003852 -0.000046343 15 C : -0.000326774 0.001146432 0.000788104 16 H : -0.000007285 0.000060595 0.000016701 17 C : -0.000045586 -0.001649107 -0.001384736 18 H : 0.000069751 -0.000018185 0.000053097 19 C : -0.003475613 0.001441516 0.001366123 20 H : -0.000433383 -0.000153859 0.000505239 Difference to translation invariance: : -0.0017259436 -0.0002126796 0.0011082060 Norm of the cartesian gradient ... 0.0426309521 RMS gradient ... 0.0055036323 MAX gradient ... 0.0230249043 ------- TIMINGS ------- Total SCF gradient time ... 8.468 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.144 sec ( 1.7%) RI-J Coulomb gradient .... 0.783 sec ( 9.3%) COSX gradient .... 4.265 sec ( 50.4%) XC gradient .... 2.309 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 .... -348.861218924 Eh Current gradient norm .... 0.042630952 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 .... 0.885625960 Lowest eigenvalues of augmented Hessian: -0.005216660 0.003007906 0.009040416 0.017203315 0.023230785 Length of the computed step .... 0.524374019 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.005217 iter: 1 x= -0.008699 g= 53.116361 f(x)= 0.184968 iter: 2 x= -0.012392 g= 19.601801 f(x)= 0.072397 iter: 3 x= -0.014581 g= 9.752970 f(x)= 0.021350 iter: 4 x= -0.015028 g= 7.079706 f(x)= 0.003161 iter: 5 x= -0.015042 g= 6.671358 f(x)= 0.000093 iter: 6 x= -0.015042 g= 6.659246 f(x)= 0.000000 iter: 7 x= -0.015042 g= 6.659235 f(x)= 0.000000 iter: 8 x= -0.015042 g= 6.659235 f(x)= 0.000000 The output lambda is .... -0.015042 (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)= 0.0803347456 RMS(Int)= 0.6516472546 Iter 1: RMS(Cart)= 0.0041328978 RMS(Int)= 0.0018992227 Iter 2: RMS(Cart)= 0.0003113164 RMS(Int)= 0.0001218413 Iter 3: RMS(Cart)= 0.0000298658 RMS(Int)= 0.0000143987 Iter 4: RMS(Cart)= 0.0000022721 RMS(Int)= 0.0000009140 Iter 5: RMS(Cart)= 0.0000002165 RMS(Int)= 0.0000001091 Iter 6: RMS(Cart)= 0.0000000168 RMS(Int)= 0.0000000071 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0033087979 0.0000050000 NO RMS gradient 0.0026982007 0.0001000000 NO MAX gradient 0.0215834282 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1430738485 0.0040000000 NO ........................................................ Max(Bonds) 0.0126 Max(Angles) 2.54 Max(Dihed) 8.20 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5350 0.021583 -0.0124 1.5226 2. B(H 2,C 1) 1.0916 0.001336 -0.0011 1.0905 3. B(H 3,C 1) 1.0981 0.000691 0.0006 1.0986 4. B(H 4,C 1) 1.0916 0.000596 0.0003 1.0919 5. B(C 5,C 0) 1.4928 0.002291 -0.0055 1.4872 6. B(H 6,C 5) 1.0920 -0.000071 0.0001 1.0920 7. B(H 7,C 5) 1.0996 0.000100 0.0010 1.1006 8. B(H 8,C 5) 1.0901 0.000100 0.0015 1.0916 9. B(C 9,C 0) 1.4312 0.002213 -0.0126 1.4186 10. B(C 10,C 9) 1.4136 0.000619 0.0034 1.4171 11. B(H 11,C 10) 1.0833 0.001018 -0.0010 1.0823 12. B(C 12,C 10) 1.3796 -0.000405 -0.0015 1.3781 13. B(H 13,C 12) 1.0845 -0.000057 0.0001 1.0846 14. B(C 14,C 12) 1.3887 0.000308 0.0025 1.3912 15. B(H 15,C 14) 1.0835 -0.000042 -0.0002 1.0833 16. B(C 16,C 14) 1.3922 0.001496 0.0006 1.3928 17. B(H 17,C 16) 1.0842 -0.000121 0.0001 1.0843 18. B(C 18,C 16) 1.3774 -0.000591 0.0003 1.3777 19. B(C 18,C 9) 1.4153 0.002426 0.0002 1.4155 20. B(H 19,C 18) 1.0831 -0.000120 0.0006 1.0837 21. A(C 5,C 0,C 9) 119.63 0.000449 2.54 122.17 22. A(C 1,C 0,C 9) 119.61 0.000607 0.95 120.56 23. A(C 1,C 0,C 5) 112.08 -0.004031 1.24 113.32 24. A(H 3,C 1,H 4) 107.71 0.000626 0.44 108.14 25. A(H 2,C 1,H 3) 107.99 0.000544 0.44 108.43 26. A(H 2,C 1,H 4) 108.92 0.000721 0.70 109.63 27. A(C 0,C 1,H 4) 109.71 -0.000322 -0.86 108.84 28. A(C 0,C 1,H 3) 109.37 -0.000780 -0.66 108.71 29. A(C 0,C 1,H 2) 112.99 -0.000709 -0.05 112.94 30. A(H 7,C 5,H 8) 107.00 0.000114 -0.11 106.89 31. A(H 6,C 5,H 8) 108.08 -0.000677 0.27 108.36 32. A(C 0,C 5,H 8) 114.56 0.001241 0.00 114.57 33. A(H 6,C 5,H 7) 106.41 -0.000319 -0.06 106.34 34. A(C 0,C 5,H 7) 108.38 -0.001565 0.37 108.75 35. A(C 0,C 5,H 6) 111.99 0.001061 -0.51 111.47 36. A(C 10,C 9,C 18) 115.97 -0.001653 0.08 116.05 37. A(C 0,C 9,C 18) 122.42 0.004610 -0.33 122.09 38. A(C 0,C 9,C 10) 121.60 -0.002960 0.26 121.85 39. A(H 11,C 10,C 12) 118.71 -0.000205 0.10 118.81 40. A(C 9,C 10,C 12) 121.96 0.001345 -0.01 121.95 41. A(C 9,C 10,H 11) 119.32 -0.001142 -0.09 119.23 42. A(H 13,C 12,C 14) 120.01 0.000200 0.04 120.04 43. A(C 10,C 12,C 14) 120.63 -0.000126 0.00 120.63 44. A(C 10,C 12,H 13) 119.37 -0.000074 -0.04 119.32 45. A(H 15,C 14,C 16) 120.59 0.000111 0.05 120.64 46. A(C 12,C 14,C 16) 118.86 -0.000182 -0.09 118.77 47. A(C 12,C 14,H 15) 120.55 0.000071 0.05 120.60 48. A(H 17,C 16,C 18) 119.29 -0.000071 -0.15 119.14 49. A(C 14,C 16,C 18) 120.69 -0.000102 0.19 120.88 50. A(C 14,C 16,H 17) 120.02 0.000173 -0.04 119.98 51. A(C 9,C 18,C 16) 121.89 0.000714 -0.16 121.73 52. A(C 16,C 18,H 19) 118.60 -0.000620 0.08 118.68 53. A(C 9,C 18,H 19) 119.50 -0.000098 0.08 119.58 54. D(H 4,C 1,C 0,C 9) 166.94 0.002381 -3.31 163.63 55. D(H 4,C 1,C 0,C 5) -45.47 -0.002563 3.73 -41.74 56. D(H 2,C 1,C 0,C 9) 45.19 0.002172 -3.55 41.64 57. D(H 2,C 1,C 0,C 5) -167.22 -0.002771 3.49 -163.73 58. D(H 3,C 1,C 0,C 5) 72.46 -0.002453 3.42 75.88 59. D(H 3,C 1,C 0,C 9) -75.13 0.002490 -3.62 -78.75 60. D(H 6,C 5,C 0,C 1) 46.23 0.001590 -2.36 43.86 61. D(H 8,C 5,C 0,C 1) 169.78 0.002518 -2.33 167.44 62. D(H 8,C 5,C 0,C 9) -42.64 -0.002369 4.31 -38.33 63. D(H 7,C 5,C 0,C 1) -70.85 0.002342 -2.24 -73.09 64. D(H 7,C 5,C 0,C 9) 76.74 -0.002546 4.40 81.14 65. D(H 6,C 5,C 0,C 9) -166.19 -0.003297 4.28 -161.91 66. D(C 18,C 9,C 0,C 1) 177.20 -0.002038 -0.81 176.39 67. D(C 10,C 9,C 0,C 5) -149.27 0.004540 -7.90 -157.18 68. D(C 10,C 9,C 0,C 1) -4.12 -0.002197 -0.52 -4.63 69. D(C 18,C 9,C 0,C 5) 32.05 0.004699 -8.20 23.85 70. D(C 12,C 10,C 9,C 18) -1.18 -0.000244 0.56 -0.62 71. D(C 12,C 10,C 9,C 0) -179.94 -0.000175 0.28 -179.66 72. D(H 11,C 10,C 9,C 18) 179.95 -0.000129 0.37 180.32 73. D(H 11,C 10,C 9,C 0) 1.19 -0.000061 0.10 1.28 74. D(C 14,C 12,C 10,H 11) 179.76 0.000012 -0.14 179.63 75. D(C 14,C 12,C 10,C 9) 0.88 0.000137 -0.32 0.57 76. D(H 13,C 12,C 10,H 11) -0.03 0.000036 -0.11 -0.14 77. D(H 13,C 12,C 10,C 9) -178.91 0.000160 -0.29 -179.19 78. D(C 16,C 14,C 12,H 13) 179.81 0.000040 -0.13 179.69 79. D(C 16,C 14,C 12,C 10) 0.02 0.000064 -0.10 -0.07 80. D(H 15,C 14,C 12,H 13) -0.62 -0.000047 0.04 -0.58 81. D(H 15,C 14,C 12,C 10) 179.59 -0.000023 0.07 179.66 82. D(C 18,C 16,C 14,C 12) -0.57 -0.000111 0.23 -0.34 83. D(H 17,C 16,C 14,H 15) -0.44 -0.000079 0.14 -0.30 84. D(H 17,C 16,C 14,C 12) 179.13 -0.000167 0.30 179.43 85. D(C 18,C 16,C 14,H 15) 179.86 -0.000024 0.06 179.92 86. D(H 19,C 18,C 16,H 17) -0.93 -0.000160 0.27 -0.66 87. D(C 9,C 18,C 16,H 17) -179.47 0.000031 -0.03 -179.50 88. D(C 9,C 18,C 16,C 14) 0.23 -0.000023 0.05 0.27 89. D(H 19,C 18,C 9,C 10) -177.90 0.000381 -0.73 -178.63 90. D(H 19,C 18,C 9,C 0) 0.85 0.000208 -0.46 0.39 91. D(H 19,C 18,C 16,C 14) 178.77 -0.000214 0.35 179.12 92. D(C 16,C 18,C 9,C 10) 0.63 0.000181 -0.43 0.20 93. D(C 16,C 18,C 9,C 0) 179.38 0.000008 -0.16 179.22 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.266307 0.537094 -0.721803 C 1.065410 1.004948 -0.150891 H 0.998823 1.298853 0.897193 H 1.414330 1.869237 -0.732493 H 1.797811 0.202648 -0.260990 C -0.117650 -0.215750 -1.995784 H 0.705383 -0.931614 -1.943841 H 0.138415 0.493149 -2.797788 H -1.015811 -0.746552 -2.316930 C -1.461212 1.231286 -0.401381 C -1.477137 2.305860 0.522240 H -0.549594 2.621283 0.982215 C -2.637971 2.976996 0.840168 H -2.599017 3.802083 1.542999 C -3.850069 2.608298 0.265356 H -4.763129 3.132742 0.519848 C -3.868484 1.549062 -0.638807 H -4.803792 1.239256 -1.091467 C -2.710058 0.879627 -0.967279 H -2.767610 0.051434 -1.663785 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.503248 1.014960 -1.364010 1 C 6.0000 0 12.011 2.013333 1.899076 -0.285143 2 H 1.0000 0 1.008 1.887502 2.454477 1.695449 3 H 1.0000 0 1.008 2.672697 3.532345 -1.384211 4 H 1.0000 0 1.008 3.397371 0.382950 -0.493199 5 C 6.0000 0 12.011 -0.222326 -0.407709 -3.771485 6 H 1.0000 0 1.008 1.332980 -1.760495 -3.673327 7 H 1.0000 0 1.008 0.261566 0.931916 -5.287053 8 H 1.0000 0 1.008 -1.919604 -1.410778 -4.378364 9 C 6.0000 0 12.011 -2.761291 2.326794 -0.758500 10 C 6.0000 0 12.011 -2.791385 4.357444 0.986891 11 H 1.0000 0 1.008 -1.038582 4.953507 1.856118 12 C 6.0000 0 12.011 -4.985043 5.625707 1.587687 13 H 1.0000 0 1.008 -4.911430 7.184896 2.915845 14 C 6.0000 0 12.011 -7.275576 4.928969 0.501449 15 H 1.0000 0 1.008 -9.001010 5.920025 0.982371 16 C 6.0000 0 12.011 -7.310376 2.927303 -1.207169 17 H 1.0000 0 1.008 -9.077851 2.341854 -2.062573 18 C 6.0000 0 12.011 -5.121268 1.662254 -1.827893 19 H 1.0000 0 1.008 -5.230025 0.097196 -3.144098 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.522595809065 0.00000000 0.00000000 H 2 1 0 1.090548253869 112.93999933 0.00000000 H 2 1 3 1.098636146559 108.72408638 239.60627983 H 2 1 3 1.091886973939 108.84982559 121.99850337 C 1 2 3 1.487246141736 112.91155604 196.33109474 H 6 1 2 1.092035573614 111.49489171 43.83255940 H 6 1 2 1.100598471467 108.74856836 286.88261892 H 6 1 2 1.091594332182 114.57700924 167.39146227 C 1 2 3 1.418580617415 120.11031591 41.57875479 C 10 1 2 1.417052498409 121.85536259 355.34450538 H 11 10 1 1.082315087345 119.23373004 1.29051926 C 11 10 1 1.378055404959 121.94817427 180.34549539 H 13 11 10 1.084554543728 119.32444187 180.80798895 C 13 11 10 1.391232505239 120.63187328 0.57234965 H 15 13 11 1.083276271300 120.59562596 179.66043319 C 15 13 11 1.392777738295 118.76959089 359.92663908 H 17 15 13 1.084288459668 119.98132004 179.43149553 C 17 15 13 1.377674704777 120.87806379 359.65560761 H 19 17 15 1.083668010441 118.68203135 179.12011433 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.877289091789 0.00000000 0.00000000 H 2 1 0 2.060837535638 112.93999933 0.00000000 H 2 1 3 2.076121437823 108.72408638 239.60627983 H 2 1 3 2.063367349940 108.84982559 121.99850337 C 1 2 3 2.810487901613 112.91155604 196.33109474 H 6 1 2 2.063648162631 111.49489171 43.83255940 H 6 1 2 2.079829694485 108.74856836 286.88261892 H 6 1 2 2.062814337165 114.57700924 167.39146227 C 1 2 3 2.680728865804 120.11031591 41.57875479 C 10 1 2 2.677841139382 121.85536259 355.34450538 H 11 10 1 2.045279105693 119.23373004 1.29051926 C 11 10 1 2.604147312743 121.94817427 180.34549539 H 13 11 10 2.049511064945 119.32444187 180.80798895 C 13 11 10 2.629048423512 120.63187328 0.57234965 H 15 13 11 2.047095480132 120.59562596 179.66043319 C 15 13 11 2.631968490800 118.76959089 359.92663908 H 17 15 13 2.049008238945 119.98132004 179.43149553 C 17 15 13 2.603427893660 120.87806379 359.65560761 H 19 17 15 2.047835759825 118.68203135 179.12011433 ************************************************************ * 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 ... 8.341e-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) ... 21634 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21634 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 ... 100.40 (70.21%) Average number of basis functions per batch ... 247.64 (71.78%) Average number of large shells per batch ... 80.07 (79.75%) Average number of large basis fcns per batch ... 195.40 (78.90%) Maximum spatial batch extension ... 15.61, 16.03, 12.97 au Average spatial batch extension ... 0.33, 0.34, 0.32 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) ... 8024 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8024 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 ... 101.28 (70.82%) Average number of basis functions per batch ... 251.17 (72.80%) Average number of large shells per batch ... 80.78 (79.76%) Average number of large basis fcns per batch ... 197.22 (78.52%) Maximum spatial batch extension ... 19.66, 14.10, 12.87 au Average spatial batch extension ... 0.56, 0.53, 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) ... 10220 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10220 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 ... 101.59 (71.04%) Average number of basis functions per batch ... 250.41 (72.58%) Average number of large shells per batch ... 81.14 (79.87%) Average number of large basis fcns per batch ... 198.23 (79.16%) Maximum spatial batch extension ... 18.34, 16.68, 13.77 au Average spatial batch extension ... 0.45, 0.47, 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) ... 18876 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18876 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 ... 100.83 (70.51%) Average number of basis functions per batch ... 249.18 (72.22%) Average number of large shells per batch ... 80.28 (79.62%) Average number of large basis fcns per batch ... 196.08 (78.69%) Maximum spatial batch extension ... 16.40, 17.44, 12.72 au Average spatial batch extension ... 0.36, 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) 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 ... 615 GEPOL Volume ... 1134.3779 GEPOL Surface-area ... 621.6985 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 -348.8570638067 0.000000000000 0.00151127 0.00003799 0.0069434 0.011702345 1 -348.8582756124 -0.001211805754 0.00325775 0.00005741 0.0062253 0.010572228 2 -348.8602750786 -0.001999466126 0.00474811 0.00009188 0.0049957 0.008469857 3 -348.8625728238 -0.002297745265 0.00736530 0.00014466 0.0030152 0.005084591 *** 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 -348.86387833 -0.0013055099 0.000138 0.000138 0.000393 0.000007 *** Restarting incremental Fock matrix formation *** 5 -348.86387877 -0.0000004338 0.000083 0.000416 0.000249 0.000006 6 -348.86387853 0.0000002372 0.000102 0.000190 0.000103 0.000003 7 -348.86387909 -0.0000005567 0.000023 0.000125 0.000054 0.000001 8 -348.86387909 -0.0000000021 0.000023 0.000095 0.000042 0.000001 9 -348.86387910 -0.0000000091 0.000006 0.000034 0.000021 0.000000 10 -348.86387911 -0.0000000109 0.000004 0.000014 0.000006 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) ... 84137 ( 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 ... 84137 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4207 Average number of shells per batch ... 94.06 (65.78%) Average number of basis functions per batch ... 230.17 (66.72%) Average number of large shells per batch ... 73.26 (77.88%) Average number of large basis fcns per batch ... 176.99 (76.90%) Maximum spatial batch extension ... 14.74, 13.24, 16.88 au Average spatial batch extension ... 0.24, 0.24, 0.24 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000311507 Integrated number of electrons ... 65.000011252 Previous integrated no of electrons ... 64.999455952 Old exchange energy = -5.873166477 Eh New exchange energy = -5.873177662 Eh Exchange energy change after final integration = -0.000011184 Eh Total energy after final integration = -348.864201799 Eh Final COS-X integration done in = 4.211 sec Total Energy : -348.86420180 Eh -9493.07755 eV Last Energy change ... 1.5980e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.764518 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.014518 Total SCF time: 0 days 0 hours 0 min 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.864201798601 ------------------------- -------------------- ************************************************************ * 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 : -0.020610670 -0.016528462 0.004585089 2 C : 0.017864055 0.009170132 0.004574463 3 H : -0.001842253 0.000421506 0.001090510 4 H : -0.001843533 0.000592991 -0.001654672 5 H : -0.001380468 -0.002227177 -0.001079844 6 C : 0.003287568 0.003782950 -0.001680110 7 H : 0.000464980 0.000515289 -0.000407558 8 H : -0.000017072 0.000799230 0.000184576 9 H : -0.001101562 -0.000617883 -0.000621184 10 C : 0.004922489 0.002903836 -0.005450402 11 C : -0.001769899 0.001160174 0.000355666 12 H : 0.000712514 -0.000474490 -0.000066295 13 C : 0.001501031 0.000640636 0.001028348 14 H : 0.000222098 -0.000016324 -0.000042351 15 C : -0.001479218 0.001191410 0.000639185 16 H : 0.000033994 0.000016726 -0.000037569 17 C : 0.000071339 -0.001116318 -0.000978075 18 H : 0.000207596 -0.000118000 -0.000026423 19 C : -0.000912288 0.000437693 0.000845909 20 H : -0.000162226 -0.000672446 -0.000157101 Difference to translation invariance: : -0.0018315237 -0.0001385263 0.0011021617 Norm of the cartesian gradient ... 0.0356888047 RMS gradient ... 0.0046074049 MAX gradient ... 0.0206106697 ------- TIMINGS ------- Total SCF gradient time ... 8.519 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 .... 4.314 sec ( 50.6%) XC gradient .... 2.371 sec ( 27.8%) 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 .... -348.864201799 Eh Current gradient norm .... 0.035688805 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 .... 0.923598200 Lowest eigenvalues of augmented Hessian: -0.004224253 0.002465752 0.009021813 0.017053708 0.019128555 Length of the computed step .... 0.415074352 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.004224 iter: 1 x= -0.008547 g= 19.035605 f(x)= 0.082287 iter: 2 x= -0.011024 g= 9.610177 f(x)= 0.023802 iter: 3 x= -0.011515 g= 7.015728 f(x)= 0.003449 iter: 4 x= -0.011530 g= 6.620039 f(x)= 0.000099 iter: 5 x= -0.011530 g= 6.608542 f(x)= 0.000000 iter: 6 x= -0.011530 g= 6.608532 f(x)= 0.000000 The output lambda is .... -0.011530 (6 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)= 0.0553456927 RMS(Int)= 0.6521601924 Iter 1: RMS(Cart)= 0.0030386025 RMS(Int)= 0.6515349506 Iter 2: RMS(Cart)= 0.0001778363 RMS(Int)= 0.0000649071 Iter 3: RMS(Cart)= 0.0000118873 RMS(Int)= 0.0000066035 Iter 4: RMS(Cart)= 0.0000008812 RMS(Int)= 0.0000003199 Iter 5: RMS(Cart)= 0.0000000572 RMS(Int)= 0.0000000355 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0029828744 0.0000050000 NO RMS gradient 0.0020259352 0.0001000000 NO MAX gradient 0.0150460096 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1131766302 0.0040000000 NO ........................................................ Max(Bonds) 0.0286 Max(Angles) 1.78 Max(Dihed) 6.48 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) 1.5226 0.015046 -0.0286 1.4940 2. B(H 2,C 1) 1.0905 0.001202 -0.0017 1.0888 3. B(H 3,C 1) 1.0986 0.000885 0.0001 1.0987 4. B(H 4,C 1) 1.0919 0.000850 -0.0004 1.0914 5. B(C 5,C 0) 1.4872 0.000368 -0.0035 1.4838 6. B(H 6,C 5) 1.0920 0.000050 0.0002 1.0922 7. B(H 7,C 5) 1.1006 0.000472 0.0001 1.1007 8. B(H 8,C 5) 1.0916 0.001306 -0.0013 1.0903 9. B(C 9,C 0) 1.4186 -0.002752 0.0039 1.4225 10. B(C 10,C 9) 1.4171 0.000808 0.0013 1.4184 11. B(H 11,C 10) 1.0823 0.000492 -0.0005 1.0818 12. B(C 12,C 10) 1.3781 -0.000579 -0.0007 1.3774 13. B(H 13,C 12) 1.0846 -0.000072 0.0001 1.0847 14. B(C 14,C 12) 1.3912 0.001389 0.0009 1.3922 15. B(H 15,C 14) 1.0833 -0.000119 -0.0000 1.0833 16. B(C 16,C 14) 1.3928 0.002067 -0.0015 1.3913 17. B(H 17,C 16) 1.0843 -0.000182 0.0004 1.0847 18. B(C 18,C 16) 1.3777 -0.000002 0.0005 1.3782 19. B(C 18,C 9) 1.4155 0.000233 0.0001 1.4155 20. B(H 19,C 18) 1.0837 0.000662 -0.0011 1.0826 21. A(C 5,C 0,C 9) 121.69 0.002940 1.04 122.74 22. A(C 1,C 0,C 9) 120.11 -0.001467 0.95 121.06 23. A(C 1,C 0,C 5) 112.91 -0.003097 1.78 114.69 24. A(H 3,C 1,H 4) 108.16 0.002506 -0.31 107.85 25. A(H 2,C 1,H 3) 108.43 0.001896 -0.12 108.31 26. A(H 2,C 1,H 4) 109.63 0.002428 0.02 109.64 27. A(C 0,C 1,H 4) 108.85 -0.002867 -0.10 108.75 28. A(C 0,C 1,H 3) 108.72 -0.002787 0.09 108.82 29. A(C 0,C 1,H 2) 112.94 -0.001027 0.24 113.18 30. A(H 7,C 5,H 8) 106.87 0.000185 -0.11 106.76 31. A(H 6,C 5,H 8) 108.38 0.000097 0.07 108.45 32. A(C 0,C 5,H 8) 114.58 0.000706 -0.18 114.40 33. A(H 6,C 5,H 7) 106.35 -0.000068 0.07 106.43 34. A(C 0,C 5,H 7) 108.75 -0.001389 0.76 109.51 35. A(C 0,C 5,H 6) 111.49 0.000401 -0.58 110.91 36. A(C 10,C 9,C 18) 116.04 -0.000117 0.18 116.22 37. A(C 0,C 9,C 18) 122.09 0.002085 -0.44 121.65 38. A(C 0,C 9,C 10) 121.86 -0.001970 0.27 122.12 39. A(H 11,C 10,C 12) 118.81 0.000289 0.05 118.86 40. A(C 9,C 10,C 12) 121.95 0.001004 -0.21 121.74 41. A(C 9,C 10,H 11) 119.23 -0.001294 0.16 119.40 42. A(H 13,C 12,C 14) 120.04 0.000596 -0.08 119.97 43. A(C 10,C 12,C 14) 120.63 -0.000630 0.11 120.74 44. A(C 10,C 12,H 13) 119.32 0.000034 -0.03 119.29 45. A(H 15,C 14,C 16) 120.63 0.000166 0.01 120.65 46. A(C 12,C 14,C 16) 118.77 -0.000361 -0.01 118.76 47. A(C 12,C 14,H 15) 120.60 0.000195 -0.00 120.60 48. A(H 17,C 16,C 18) 119.14 -0.000459 -0.02 119.12 49. A(C 14,C 16,C 18) 120.88 0.000309 0.08 120.96 50. A(C 14,C 16,H 17) 119.98 0.000150 -0.06 119.92 51. A(C 9,C 18,C 16) 121.72 -0.000206 -0.14 121.58 52. A(C 16,C 18,H 19) 118.68 0.000130 0.04 118.73 53. A(C 9,C 18,H 19) 119.58 0.000074 0.11 119.69 54. D(H 4,C 1,C 0,C 9) 163.58 0.001494 -3.63 159.95 55. D(H 4,C 1,C 0,C 5) -41.67 -0.001390 3.91 -37.76 56. D(H 2,C 1,C 0,C 9) 41.58 0.001127 -3.73 37.85 57. D(H 2,C 1,C 0,C 5) -163.67 -0.001756 3.82 -159.85 58. D(H 3,C 1,C 0,C 5) 75.94 -0.001567 3.72 79.66 59. D(H 3,C 1,C 0,C 9) -78.81 0.001317 -3.82 -82.63 60. D(H 6,C 5,C 0,C 1) 43.83 0.001282 -2.72 41.12 61. D(H 8,C 5,C 0,C 1) 167.39 0.002286 -3.24 164.15 62. D(H 8,C 5,C 0,C 9) -38.31 -0.001940 4.71 -33.59 63. D(H 7,C 5,C 0,C 1) -73.12 0.001985 -2.96 -76.08 64. D(H 7,C 5,C 0,C 9) 81.18 -0.002241 4.99 86.17 65. D(H 6,C 5,C 0,C 9) -161.87 -0.002944 5.23 -156.63 66. D(C 18,C 9,C 0,C 1) 176.37 -0.001578 2.25 178.62 67. D(C 10,C 9,C 0,C 5) -157.16 0.003077 -6.02 -163.17 68. D(C 10,C 9,C 0,C 1) -4.66 -0.001733 2.71 -1.94 69. D(C 18,C 9,C 0,C 5) 23.87 0.003232 -6.48 17.39 70. D(C 12,C 10,C 9,C 18) -0.62 -0.000158 0.47 -0.15 71. D(C 12,C 10,C 9,C 0) -179.65 -0.000035 0.05 -179.61 72. D(H 11,C 10,C 9,C 18) -179.68 -0.000102 0.30 -179.38 73. D(H 11,C 10,C 9,C 0) 1.29 0.000021 -0.13 1.16 74. D(C 14,C 12,C 10,H 11) 179.63 0.000002 -0.07 179.56 75. D(C 14,C 12,C 10,C 9) 0.57 0.000072 -0.25 0.32 76. D(H 13,C 12,C 10,H 11) -0.13 0.000033 -0.11 -0.24 77. D(H 13,C 12,C 10,C 9) -179.19 0.000103 -0.28 -179.47 78. D(C 16,C 14,C 12,H 13) 179.69 0.000016 -0.09 179.60 79. D(C 16,C 14,C 12,C 10) -0.07 0.000049 -0.12 -0.20 80. D(H 15,C 14,C 12,H 13) -0.58 -0.000039 0.07 -0.51 81. D(H 15,C 14,C 12,C 10) 179.66 -0.000006 0.03 179.70 82. D(C 18,C 16,C 14,C 12) -0.34 -0.000078 0.23 -0.11 83. D(H 17,C 16,C 14,H 15) -0.30 -0.000056 0.14 -0.16 84. D(H 17,C 16,C 14,C 12) 179.43 -0.000112 0.30 179.73 85. D(C 18,C 16,C 14,H 15) 179.92 -0.000023 0.07 180.00 86. D(H 19,C 18,C 16,H 17) -0.66 -0.000100 0.25 -0.40 87. D(C 9,C 18,C 16,H 17) -179.50 0.000021 -0.04 -179.54 88. D(C 9,C 18,C 16,C 14) 0.27 -0.000011 0.02 0.30 89. D(H 19,C 18,C 9,C 10) -178.63 0.000240 -0.66 -179.29 90. D(H 19,C 18,C 9,C 0) 0.40 0.000074 -0.21 0.18 91. D(H 19,C 18,C 16,C 14) 179.12 -0.000132 0.32 179.44 92. D(C 16,C 18,C 9,C 10) 0.20 0.000119 -0.36 -0.16 93. D(C 16,C 18,C 9,C 0) 179.23 -0.000047 0.09 179.32 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.243260 0.599083 -0.765339 C 1.062340 1.014889 -0.169821 H 0.982568 1.307706 0.875867 H 1.456244 1.868458 -0.738477 H 1.771214 0.190685 -0.266968 C -0.122219 -0.233245 -1.987702 H 0.679661 -0.967199 -1.881835 H 0.150670 0.405230 -2.841784 H -1.035889 -0.758398 -2.267159 C -1.448199 1.270834 -0.418421 C -1.477436 2.326469 0.528458 H -0.555116 2.649153 0.992606 C -2.649988 2.966344 0.864337 H -2.625206 3.774673 1.587208 C -3.857958 2.589155 0.284080 H -4.779480 3.090753 0.553608 C -3.859406 1.554740 -0.646318 H -4.790530 1.242523 -1.106748 C -2.690747 0.912230 -0.993913 H -2.734933 0.105856 -1.714900 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.459694 1.132103 -1.446281 1 C 6.0000 0 12.011 2.007532 1.917862 -0.320915 2 H 1.0000 0 1.008 1.856785 2.471206 1.655148 3 H 1.0000 0 1.008 2.751903 3.530874 -1.395520 4 H 1.0000 0 1.008 3.347109 0.360342 -0.504497 5 C 6.0000 0 12.011 -0.230960 -0.440769 -3.756213 6 H 1.0000 0 1.008 1.284373 -1.827741 -3.556153 7 H 1.0000 0 1.008 0.284725 0.765774 -5.370194 8 H 1.0000 0 1.008 -1.957547 -1.433164 -4.284309 9 C 6.0000 0 12.011 -2.736700 2.401528 -0.790701 10 C 6.0000 0 12.011 -2.791949 4.396389 0.998642 11 H 1.0000 0 1.008 -1.049017 5.006175 1.875753 12 C 6.0000 0 12.011 -5.007752 5.605578 1.633361 13 H 1.0000 0 1.008 -4.960920 7.133098 2.999389 14 C 6.0000 0 12.011 -7.290484 4.892794 0.536834 15 H 1.0000 0 1.008 -9.031909 5.840678 1.046168 16 C 6.0000 0 12.011 -7.293221 2.938032 -1.221364 17 H 1.0000 0 1.008 -9.052790 2.348027 -2.091450 18 C 6.0000 0 12.011 -5.084776 1.723865 -1.878224 19 H 1.0000 0 1.008 -5.168274 0.200039 -3.240691 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.494030638327 0.00000000 0.00000000 H 2 1 0 1.088837613550 113.18019012 0.00000000 H 2 1 3 1.098686251050 108.85769604 239.49163156 H 2 1 3 1.091444489371 108.77922514 122.12838546 C 1 2 3 1.483776259782 114.40630681 200.25532332 H 6 1 2 1.092203107726 110.91584601 41.12991267 H 6 1 2 1.100715772171 109.51600373 283.94452689 H 6 1 2 1.090264078382 114.39313250 164.17257464 C 1 2 3 1.422491154707 120.76983011 37.73727766 C 10 1 2 1.418379427261 122.12261575 357.99586712 H 11 10 1 1.081772601709 119.39734128 1.15653676 C 11 10 1 1.377364760608 121.74198401 180.38587556 H 13 11 10 1.084689852862 119.29225879 180.52908824 C 13 11 10 1.392178526120 120.74075351 0.32516535 H 15 13 11 1.083258688740 120.59551378 179.69612853 C 15 13 11 1.391279527076 118.75533028 359.80632176 H 17 15 13 1.084650419518 119.91969995 179.72428692 C 17 15 13 1.378188825984 120.95727197 359.88838215 H 19 17 15 1.082595532334 118.72510007 179.43250022 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.823308742127 0.00000000 0.00000000 H 2 1 0 2.057604893921 113.18019012 0.00000000 H 2 1 3 2.076216121588 108.85769604 239.49163156 H 2 1 3 2.062531175289 108.77922514 122.12838546 C 1 2 3 2.803930775002 114.40630681 200.25532332 H 6 1 2 2.063964756220 110.91584601 41.12991267 H 6 1 2 2.080051360691 109.51600373 283.94452689 H 6 1 2 2.060300521794 114.39313250 164.17257464 C 1 2 3 2.688118710321 120.76983011 37.73727766 C 10 1 2 2.680348671512 122.12261575 357.99586712 H 11 10 1 2.044253956410 119.39734128 1.15653676 C 11 10 1 2.602842184064 121.74198401 180.38587556 H 13 11 10 2.049766762152 119.29225879 180.52908824 C 13 11 10 2.630836143893 120.74075351 0.32516535 H 15 13 11 2.047062253909 120.59551378 179.69612853 C 15 13 11 2.629137281906 118.75533028 359.80632176 H 17 15 13 2.049692243932 119.91969995 179.72428692 C 17 15 13 2.604399441941 120.95727197 359.88838215 H 19 17 15 2.045809069919 118.72510007 179.43250022 ************************************************************ * 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 ... 8.338e-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) ... 21645 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21645 Total number of batches ... 349 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 ... 244.40 (70.84%) Average number of large shells per batch ... 78.93 (79.43%) Average number of large basis fcns per batch ... 192.09 (78.60%) Maximum spatial batch extension ... 15.09, 19.49, 17.75 au Average spatial batch extension ... 0.35, 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) ... 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 ... 133 Average number of points per batch ... 60 Average number of grid points per atom ... 401 Average number of shells per batch ... 101.11 (70.71%) Average number of basis functions per batch ... 249.78 (72.40%) Average number of large shells per batch ... 81.22 (80.33%) Average number of large basis fcns per batch ... 197.89 (79.23%) Maximum spatial batch extension ... 14.88, 14.00, 12.87 au Average spatial batch extension ... 0.58, 0.55, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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 ... 166 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.00 (71.33%) Average number of basis functions per batch ... 251.45 (72.89%) Average number of large shells per batch ... 82.05 (80.44%) Average number of large basis fcns per batch ... 200.68 (79.81%) Maximum spatial batch extension ... 18.35, 16.59, 13.72 au Average spatial batch extension ... 0.48, 0.49, 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) ... 18870 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 18870 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 ... 100.05 (69.97%) Average number of basis functions per batch ... 246.60 (71.48%) Average number of large shells per batch ... 79.70 (79.66%) Average number of large basis fcns per batch ... 194.35 (78.81%) Maximum spatial batch extension ... 14.84, 17.48, 13.92 au Average spatial batch extension ... 0.39, 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) 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 ... 621 GEPOL Volume ... 1130.9644 GEPOL Surface-area ... 620.2291 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 -348.8617241422 0.000000000000 0.00180171 0.00003303 0.0053211 0.009890966 1 -348.8625301928 -0.000806050560 0.00292361 0.00005233 0.0047705 0.008930286 2 -348.8638432257 -0.001313032933 0.00465985 0.00008379 0.0038379 0.007160562 3 -348.8653542554 -0.001511029698 0.00734622 0.00013117 0.0023244 0.004296542 *** 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 -348.86620888 -0.0008546287 0.000106 0.000106 0.000253 0.000004 *** Restarting incremental Fock matrix formation *** 5 -348.86620903 -0.0000001431 0.000055 0.000241 0.000122 0.000003 6 -348.86620897 0.0000000549 0.000090 0.000145 0.000045 0.000001 7 -348.86620909 -0.0000001163 0.000008 0.000044 0.000024 0.000001 8 -348.86620908 0.0000000041 0.000008 0.000031 0.000014 0.000000 9 -348.86620909 -0.0000000054 0.000004 0.000019 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84135 ( 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 ... 84135 Total number of batches ... 1324 Average number of points per batch ... 63 Average number of grid points per atom ... 4207 Average number of shells per batch ... 94.40 (66.01%) Average number of basis functions per batch ... 231.28 (67.04%) Average number of large shells per batch ... 73.59 (77.96%) Average number of large basis fcns per batch ... 177.77 (76.87%) Maximum spatial batch extension ... 15.52, 15.09, 14.04 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 ... -0.000356065 Integrated number of electrons ... 64.999965252 Previous integrated no of electrons ... 64.998895214 Old exchange energy = -5.874534205 Eh New exchange energy = -5.874545692 Eh Exchange energy change after final integration = -0.000011486 Eh Total energy after final integration = -348.866576643 Eh Final COS-X integration done in = 4.313 sec Total Energy : -348.86657664 Eh -9493.14217 eV Last Energy change ... -1.9958e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.764484 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.014484 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.866576643050 ------------------------- -------------------- ************************************************************ * 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 : -0.003750496 -0.010660893 0.001730399 2 C : 0.007660894 0.004682197 0.003620995 3 H : -0.001777718 -0.000178425 -0.000105390 4 H : -0.002832444 0.000085868 -0.001911967 5 H : -0.002469061 -0.002191752 -0.001450284 6 C : 0.002123411 0.002138474 -0.000712511 7 H : 0.000425090 0.000519078 0.000193933 8 H : -0.000243386 0.000550664 -0.000031865 9 H : -0.000931946 -0.000063010 -0.000230494 10 C : 0.000483228 0.004463160 -0.001491263 11 C : -0.001320039 0.002041154 0.001249401 12 H : 0.000179638 -0.000445617 -0.000200578 13 C : 0.001784814 0.000303647 0.000706039 14 H : 0.000204193 -0.000020459 -0.000008771 15 C : -0.001929423 0.000316142 -0.000106147 16 H : -0.000025770 -0.000026918 -0.000079829 17 C : 0.000312809 0.000103415 0.000076881 18 H : 0.000052219 -0.000092147 -0.000108953 19 C : 0.000141742 -0.001274681 -0.000304506 20 H : 0.000113455 -0.000391626 -0.000066589 Difference to translation invariance: : -0.0017987900 -0.0001417282 0.0007685011 Norm of the cartesian gradient ... 0.0174218768 RMS gradient ... 0.0022491546 MAX gradient ... 0.0106608925 ------- TIMINGS ------- Total SCF gradient time ... 8.566 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.142 sec ( 1.7%) RI-J Coulomb gradient .... 0.794 sec ( 9.3%) COSX gradient .... 4.359 sec ( 50.9%) XC gradient .... 2.305 sec ( 26.9%) CPCM gradient .... 0.458 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.445 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 .... -348.866576643 Eh Current gradient norm .... 0.017421877 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 .... 0.932448821 Lowest eigenvalues of augmented Hessian: -0.001743924 0.002681372 0.008960042 0.015848481 0.017581178 Length of the computed step .... 0.387476585 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001744 iter: 1 x= -0.003022 g= 47.066309 f(x)= 0.060138 iter: 2 x= -0.003732 g= 24.100030 f(x)= 0.017117 iter: 3 x= -0.003861 g= 18.018994 f(x)= 0.002320 iter: 4 x= -0.003864 g= 17.171990 f(x)= 0.000055 iter: 5 x= -0.003864 g= 17.151635 f(x)= 0.000000 iter: 6 x= -0.003864 g= 17.151623 f(x)= 0.000000 The output lambda is .... -0.003864 (6 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)= 0.0857458929 RMS(Int)= 0.6522614866 Iter 1: RMS(Cart)= 0.0036834778 RMS(Int)= 0.0016683612 Iter 2: RMS(Cart)= 0.0003219143 RMS(Int)= 0.0001258104 Iter 3: RMS(Cart)= 0.0000285444 RMS(Int)= 0.0000132454 Iter 4: RMS(Cart)= 0.0000024846 RMS(Int)= 0.0000010204 Iter 5: RMS(Cart)= 0.0000002222 RMS(Int)= 0.0000001067 Iter 6: RMS(Cart)= 0.0000000193 RMS(Int)= 0.0000000083 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0023748444 0.0000050000 NO RMS gradient 0.0010831797 0.0001000000 NO MAX gradient 0.0040321122 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1576815193 0.0040000000 NO ........................................................ Max(Bonds) 0.0131 Max(Angles) 1.09 Max(Dihed) 9.03 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) 1.4940 0.001545 -0.0131 1.4809 2. B(H 2,C 1) 1.0888 -0.000068 -0.0004 1.0885 3. B(H 3,C 1) 1.0987 0.000147 -0.0001 1.0986 4. B(H 4,C 1) 1.0914 0.000210 -0.0004 1.0910 5. B(C 5,C 0) 1.4838 -0.000881 -0.0001 1.4836 6. B(H 6,C 5) 1.0922 0.000034 0.0000 1.0922 7. B(H 7,C 5) 1.1007 0.000369 -0.0004 1.1003 8. B(H 8,C 5) 1.0903 0.000777 -0.0019 1.0883 9. B(C 9,C 0) 1.4225 0.001343 -0.0054 1.4171 10. B(C 10,C 9) 1.4184 0.001484 0.0002 1.4186 11. B(H 11,C 10) 1.0818 -0.000013 -0.0002 1.0816 12. B(C 12,C 10) 1.3774 -0.000734 0.0000 1.3774 13. B(H 13,C 12) 1.0847 -0.000047 0.0002 1.0849 14. B(C 14,C 12) 1.3922 0.001799 -0.0012 1.3910 15. B(H 15,C 14) 1.0833 -0.000095 0.0001 1.0834 16. B(C 16,C 14) 1.3913 0.000985 -0.0013 1.3900 17. B(H 17,C 16) 1.0847 -0.000025 0.0002 1.0848 18. B(C 18,C 16) 1.3782 0.000282 -0.0003 1.3779 19. B(C 18,C 9) 1.4155 -0.000373 0.0017 1.4173 20. B(H 19,C 18) 1.0826 0.000360 -0.0012 1.0814 21. A(C 5,C 0,C 9) 122.34 0.002323 0.49 122.82 22. A(C 1,C 0,C 9) 120.77 -0.001253 1.06 121.83 23. A(C 1,C 0,C 5) 114.41 -0.001670 1.09 115.50 24. A(H 3,C 1,H 4) 107.92 0.003412 -0.85 107.08 25. A(H 2,C 1,H 3) 108.32 0.002592 -0.50 107.83 26. A(H 2,C 1,H 4) 109.64 0.002851 -0.40 109.24 27. A(C 0,C 1,H 4) 108.78 -0.004032 0.59 109.37 28. A(C 0,C 1,H 3) 108.86 -0.003996 0.69 109.55 29. A(C 0,C 1,H 2) 113.18 -0.000622 0.28 113.46 30. A(H 7,C 5,H 8) 106.75 0.000099 -0.06 106.70 31. A(H 6,C 5,H 8) 108.45 0.000640 -0.22 108.23 32. A(C 0,C 5,H 8) 114.39 0.000108 -0.03 114.36 33. A(H 6,C 5,H 7) 106.44 0.000257 -0.05 106.39 34. A(C 0,C 5,H 7) 109.52 -0.000694 0.59 110.10 35. A(C 0,C 5,H 6) 110.92 -0.000374 -0.23 110.68 36. A(C 10,C 9,C 18) 116.22 0.000568 -0.14 116.08 37. A(C 0,C 9,C 18) 121.65 -0.001338 0.34 122.00 38. A(C 0,C 9,C 10) 122.12 0.000769 -0.20 121.92 39. A(H 11,C 10,C 12) 118.86 0.000483 -0.09 118.77 40. A(C 9,C 10,C 12) 121.74 0.000155 -0.04 121.70 41. A(C 9,C 10,H 11) 119.40 -0.000639 0.13 119.53 42. A(H 13,C 12,C 14) 119.97 0.000465 -0.12 119.85 43. A(C 10,C 12,C 14) 120.74 -0.000393 0.12 120.86 44. A(C 10,C 12,H 13) 119.29 -0.000072 -0.00 119.29 45. A(H 15,C 14,C 16) 120.65 0.000041 0.03 120.68 46. A(C 12,C 14,C 16) 118.76 -0.000263 -0.01 118.75 47. A(C 12,C 14,H 15) 120.60 0.000221 -0.02 120.57 48. A(H 17,C 16,C 18) 119.12 -0.000512 0.06 119.18 49. A(C 14,C 16,C 18) 120.96 0.000541 -0.02 120.94 50. A(C 14,C 16,H 17) 119.92 -0.000029 -0.03 119.89 51. A(C 9,C 18,C 16) 121.58 -0.000608 0.09 121.67 52. A(C 16,C 18,H 19) 118.73 0.000569 -0.14 118.59 53. A(C 9,C 18,H 19) 119.69 0.000039 0.05 119.74 54. D(H 4,C 1,C 0,C 9) 159.87 0.001029 -2.89 156.97 55. D(H 4,C 1,C 0,C 5) -37.62 -0.000597 3.09 -34.53 56. D(H 2,C 1,C 0,C 9) 37.74 0.000702 -2.97 34.76 57. D(H 2,C 1,C 0,C 5) -159.74 -0.000924 3.01 -156.74 58. D(H 3,C 1,C 0,C 5) 79.75 -0.001013 2.97 82.71 59. D(H 3,C 1,C 0,C 9) -82.77 0.000613 -3.02 -85.79 60. D(H 6,C 5,C 0,C 1) 41.13 0.000667 -1.73 39.40 61. D(H 8,C 5,C 0,C 1) 164.17 0.001304 -2.24 161.94 62. D(H 8,C 5,C 0,C 9) -33.62 -0.001063 4.11 -29.50 63. D(H 7,C 5,C 0,C 1) -76.06 0.001000 -1.92 -77.98 64. D(H 7,C 5,C 0,C 9) 86.16 -0.001367 4.43 90.58 65. D(H 6,C 5,C 0,C 9) -156.66 -0.001700 4.61 -152.04 66. D(C 18,C 9,C 0,C 1) 178.56 -0.000646 -2.45 176.10 67. D(C 10,C 9,C 0,C 5) -163.11 0.001763 -8.46 -171.57 68. D(C 10,C 9,C 0,C 1) -2.00 -0.000766 -1.88 -3.88 69. D(C 18,C 9,C 0,C 5) 17.45 0.001883 -9.03 8.41 70. D(C 12,C 10,C 9,C 18) -0.14 -0.000112 0.54 0.40 71. D(C 12,C 10,C 9,C 0) -179.61 0.000011 -0.02 -179.63 72. D(H 11,C 10,C 9,C 18) -179.37 -0.000099 0.44 -178.94 73. D(H 11,C 10,C 9,C 0) 1.16 0.000025 -0.12 1.04 74. D(C 14,C 12,C 10,H 11) 179.56 0.000014 -0.11 179.44 75. D(C 14,C 12,C 10,C 9) 0.33 0.000036 -0.22 0.11 76. D(H 13,C 12,C 10,H 11) -0.24 0.000029 -0.13 -0.37 77. D(H 13,C 12,C 10,C 9) -179.47 0.000050 -0.24 -179.71 78. D(C 16,C 14,C 12,H 13) 179.60 0.000023 -0.12 179.48 79. D(C 16,C 14,C 12,C 10) -0.19 0.000038 -0.14 -0.33 80. D(H 15,C 14,C 12,H 13) -0.51 -0.000009 0.02 -0.48 81. D(H 15,C 14,C 12,C 10) 179.70 0.000007 0.01 179.70 82. D(C 18,C 16,C 14,C 12) -0.11 -0.000034 0.16 0.04 83. D(H 17,C 16,C 14,H 15) -0.17 -0.000020 0.09 -0.08 84. D(H 17,C 16,C 14,C 12) 179.72 -0.000052 0.23 179.96 85. D(C 18,C 16,C 14,H 15) 180.00 -0.000002 0.01 180.01 86. D(H 19,C 18,C 16,H 17) -0.40 -0.000057 0.21 -0.19 87. D(C 9,C 18,C 16,H 17) -179.54 -0.000031 0.11 -179.44 88. D(C 9,C 18,C 16,C 14) 0.29 -0.000048 0.18 0.47 89. D(H 19,C 18,C 9,C 10) -179.29 0.000139 -0.63 -179.93 90. D(H 19,C 18,C 9,C 0) 0.18 0.000028 -0.08 0.09 91. D(H 19,C 18,C 16,C 14) 179.43 -0.000074 0.29 179.72 92. D(C 16,C 18,C 9,C 10) -0.16 0.000117 -0.52 -0.69 93. D(C 16,C 18,C 9,C 0) 179.31 0.000006 0.02 179.34 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.229518 0.649128 -0.795588 C 1.068513 1.060300 -0.213293 H 0.994975 1.385702 0.822783 H 1.487717 1.890732 -0.797745 H 1.774597 0.231276 -0.280375 C -0.135822 -0.278034 -1.950061 H 0.654528 -1.014729 -1.790125 H 0.136661 0.277347 -2.860001 H -1.057930 -0.811178 -2.173612 C -1.439078 1.293820 -0.435571 C -1.482420 2.307681 0.555722 H -0.567639 2.615058 1.044152 C -2.661810 2.926069 0.907622 H -2.649027 3.700049 1.667687 C -3.861782 2.573016 0.299096 H -4.787469 3.059074 0.582875 C -3.850009 1.586087 -0.679582 H -4.775334 1.295869 -1.165760 C -2.675750 0.964300 -1.044398 H -2.711072 0.198375 -1.807046 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.433727 1.226673 -1.503444 1 C 6.0000 0 12.011 2.019197 2.003676 -0.403065 2 H 1.0000 0 1.008 1.880230 2.618598 1.554835 3 H 1.0000 0 1.008 2.811379 3.572965 -1.507519 4 H 1.0000 0 1.008 3.353503 0.437048 -0.529832 5 C 6.0000 0 12.011 -0.256667 -0.525408 -3.685081 6 H 1.0000 0 1.008 1.236878 -1.917561 -3.382847 7 H 1.0000 0 1.008 0.258251 0.524109 -5.404618 8 H 1.0000 0 1.008 -1.999199 -1.532904 -4.107531 9 C 6.0000 0 12.011 -2.719464 2.444966 -0.823110 10 C 6.0000 0 12.011 -2.801368 4.360885 1.050163 11 H 1.0000 0 1.008 -1.072682 4.941744 1.973161 12 C 6.0000 0 12.011 -5.030091 5.529469 1.715158 13 H 1.0000 0 1.008 -5.005936 6.992079 3.151471 14 C 6.0000 0 12.011 -7.297710 4.862297 0.565210 15 H 1.0000 0 1.008 -9.047005 5.780812 1.101473 16 C 6.0000 0 12.011 -7.275462 2.997270 -1.284224 17 H 1.0000 0 1.008 -9.024074 2.448837 -2.202968 18 C 6.0000 0 12.011 -5.056435 1.822262 -1.973627 19 H 1.0000 0 1.008 -5.123183 0.374874 -3.414822 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.480883509448 0.00000000 0.00000000 H 2 1 0 1.088461488473 113.45759747 0.00000000 H 2 1 3 1.098605379984 109.58201371 239.42746789 H 2 1 3 1.091025005126 109.39698453 122.24133362 C 1 2 3 1.483649444662 115.09521156 203.31201296 H 6 1 2 1.092223643241 110.68671936 39.42950133 H 6 1 2 1.100311385062 110.10325705 282.06855247 H 6 1 2 1.088347391373 114.35893105 161.97300907 C 1 2 3 1.417137002451 121.46183097 34.70890270 C 10 1 2 1.418609576199 121.91953432 356.15518083 H 11 10 1 1.081604778177 119.52594027 1.03997394 C 11 10 1 1.377388240938 121.70527919 180.37631815 H 13 11 10 1.084852840808 119.28878163 180.28707629 C 13 11 10 1.391000951324 120.86000543 0.10141542 H 15 13 11 1.083364283489 120.57361480 179.70167457 C 15 13 11 1.389956871167 118.74674564 359.66717335 H 17 15 13 1.084814644081 119.88686444 179.95998102 C 17 15 13 1.377894838114 120.93419731 0.04625957 H 19 17 15 1.081443390711 118.58621571 179.72648713 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.798464269096 0.00000000 0.00000000 H 2 1 0 2.056894120534 113.45759747 0.00000000 H 2 1 3 2.076063297421 109.58201371 239.42746789 H 2 1 3 2.061738464947 109.39698453 122.24133362 C 1 2 3 2.803691129156 115.09521156 203.31201296 H 6 1 2 2.064003562720 110.68671936 39.42950133 H 6 1 2 2.079287179803 110.10325705 282.06855247 H 6 1 2 2.056678508263 114.35893105 161.97300907 C 1 2 3 2.678000828879 121.46183097 34.70890270 C 10 1 2 2.680783589975 121.91953432 356.15518083 H 11 10 1 2.043936815896 119.52594027 1.03997394 C 11 10 1 2.602886555456 121.70527919 180.37631815 H 13 11 10 2.050074764734 119.28878163 180.28707629 C 13 11 10 2.628610850027 120.86000543 0.10141542 H 15 13 11 2.047261799065 120.57361480 179.70167457 C 15 13 11 2.626637824468 118.74674564 359.66717335 H 17 15 13 2.050002583381 119.88686444 179.95998102 C 17 15 13 2.603843885379 120.93419731 0.04625957 H 19 17 15 2.043631837784 118.58621571 179.72648713 ************************************************************ * 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 ... 8.318e-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) ... 21644 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21644 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 ... 99.78 (69.77%) Average number of basis functions per batch ... 245.73 (71.23%) Average number of large shells per batch ... 79.22 (79.40%) Average number of large basis fcns per batch ... 193.09 (78.58%) Maximum spatial batch extension ... 20.17, 19.38, 17.54 au Average spatial batch extension ... 0.37, 0.40, 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) ... 8024 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8024 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 ... 102.33 (71.56%) Average number of basis functions per batch ... 253.44 (73.46%) Average number of large shells per batch ... 82.56 (80.67%) Average number of large basis fcns per batch ... 202.56 (79.92%) Maximum spatial batch extension ... 6.15, 7.52, 9.27 au Average spatial batch extension ... 0.37, 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) 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) ... 10218 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10218 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 ... 102.64 (71.77%) Average number of basis functions per batch ... 253.45 (73.47%) Average number of large shells per batch ... 82.59 (80.47%) Average number of large basis fcns per batch ... 202.41 (79.86%) Maximum spatial batch extension ... 9.21, 16.97, 10.82 au Average spatial batch extension ... 0.34, 0.39, 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) ... 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 ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.92 (70.58%) Average number of basis functions per batch ... 248.88 (72.14%) Average number of large shells per batch ... 80.35 (79.61%) Average number of large basis fcns per batch ... 195.60 (78.59%) Maximum spatial batch extension ... 17.10, 18.55, 17.12 au Average spatial batch extension ... 0.37, 0.42, 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 ... 615 GEPOL Volume ... 1127.7912 GEPOL Surface-area ... 618.5723 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 -348.8601627643 0.000000000000 0.00246543 0.00004728 0.0063989 0.012417415 1 -348.8614507616 -0.001287997340 0.00340348 0.00006183 0.0057454 0.011215073 2 -348.8635737742 -0.002123012604 0.00483534 0.00009574 0.0046039 0.008983856 3 -348.8660089248 -0.002435150591 0.00803442 0.00015310 0.0027738 0.005394477 *** 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 -348.86738847 -0.0013795406 0.000087 0.000087 0.000601 0.000010 *** Restarting incremental Fock matrix formation *** 5 -348.86738864 -0.0000001788 0.000075 0.000330 0.000345 0.000007 6 -348.86738848 0.0000001607 0.000128 0.000205 0.000112 0.000002 7 -348.86738876 -0.0000002717 0.000017 0.000065 0.000071 0.000001 8 -348.86738875 0.0000000046 0.000016 0.000036 0.000020 0.000000 9 -348.86738876 -0.0000000091 0.000003 0.000022 0.000025 0.000000 10 -348.86738878 -0.0000000154 0.000004 0.000014 0.000007 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) ... 84181 ( 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 ... 84181 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 ... 95.12 (66.52%) Average number of basis functions per batch ... 233.32 (67.63%) Average number of large shells per batch ... 74.16 (77.97%) Average number of large basis fcns per batch ... 179.10 (76.76%) Maximum spatial batch extension ... 16.92, 16.26, 14.32 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 ... -0.000251234 Integrated number of electrons ... 64.999942226 Previous integrated no of electrons ... 64.999512669 Old exchange energy = -5.875698332 Eh New exchange energy = -5.875711321 Eh Exchange energy change after final integration = -0.000012989 Eh Total energy after final integration = -348.867652999 Eh Final COS-X integration done in = 4.283 sec Total Energy : -348.86765300 Eh -9493.17146 eV Last Energy change ... -9.2712e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.764753 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.014753 Total SCF time: 0 days 0 hours 0 min 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.867652998510 ------------------------- -------------------- ************************************************************ * 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 : 0.001950061 -0.003099301 0.002811514 2 C : 0.000824431 0.001761633 0.001430125 3 H : -0.001560027 -0.000225796 -0.000396689 4 H : -0.002074081 -0.000398617 -0.001368157 5 H : -0.002111984 -0.001194836 -0.001171184 6 C : 0.000516091 0.000338836 -0.000040341 7 H : 0.000154452 0.000307824 0.000141505 8 H : -0.000521659 0.000349548 0.000035154 9 H : 0.000114704 0.000420412 -0.000203850 10 C : 0.001120395 0.001732587 -0.000845127 11 C : -0.000218676 0.000490568 0.001156923 12 H : 0.000279892 -0.000304422 -0.000292154 13 C : 0.000240804 -0.000223518 -0.000077243 14 H : 0.000067392 0.000066892 -0.000045613 15 C : -0.000695199 -0.000275414 -0.000463344 16 H : -0.000072235 0.000005181 -0.000075536 17 C : 0.000178882 0.000736247 0.000825728 18 H : -0.000133023 -0.000051271 -0.000015795 19 C : 0.000155518 -0.000588443 -0.001261172 20 H : 0.000107673 -0.000000693 0.000445246 Difference to translation invariance: : -0.0016765881 -0.0001525815 0.0005899904 Norm of the cartesian gradient ... 0.0074656491 RMS gradient ... 0.0009638112 MAX gradient ... 0.0030993009 ------- TIMINGS ------- Total SCF gradient time ... 8.591 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 .... 4.338 sec ( 50.5%) XC gradient .... 2.349 sec ( 27.3%) CPCM gradient .... 0.453 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.440 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 .... -348.867652999 Eh Current gradient norm .... 0.007465649 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 .... 0.981942223 Lowest eigenvalues of augmented Hessian: -0.000541916 0.002843708 0.008330513 0.012594520 0.017357717 Length of the computed step .... 0.192660067 The final length of the internal step .... 0.192660067 Converting the step to cartesian space: Initial RMS(Int)= 0.0199779183 Transforming coordinates: Iter 0: RMS(Cart)= 0.0356331199 RMS(Int)= 1.3009547765 Iter 1: RMS(Cart)= 0.0010485892 RMS(Int)= 0.0005402821 Iter 2: RMS(Cart)= 0.0000420218 RMS(Int)= 0.0000192385 Iter 3: RMS(Cart)= 0.0000022052 RMS(Int)= 0.0000013159 Iter 4: RMS(Cart)= 0.0000001069 RMS(Int)= 0.0000000520 Iter 5: RMS(Cart)= 0.0000000056 RMS(Int)= 0.0000000038 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010763555 0.0000050000 NO RMS gradient 0.0008576488 0.0001000000 NO MAX gradient 0.0046424954 0.0003000000 NO RMS step 0.0199779183 0.0020000000 NO MAX step 0.0744453724 0.0040000000 NO ........................................................ Max(Bonds) 0.0021 Max(Angles) 0.85 Max(Dihed) 4.27 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) 1.4809 -0.004642 -0.0021 1.4788 2. B(H 2,C 1) 1.0885 -0.000388 0.0005 1.0889 3. B(H 3,C 1) 1.0986 -0.000262 0.0005 1.0991 4. B(H 4,C 1) 1.0910 -0.000361 0.0006 1.0916 5. B(C 5,C 0) 1.4836 -0.000727 0.0001 1.4837 6. B(H 6,C 5) 1.0922 -0.000029 0.0001 1.0923 7. B(H 7,C 5) 1.1003 0.000083 0.0000 1.1003 8. B(H 8,C 5) 1.0883 -0.000341 0.0004 1.0888 9. B(C 9,C 0) 1.4171 -0.001167 -0.0006 1.4166 10. B(C 10,C 9) 1.4186 0.000206 0.0008 1.4194 11. B(H 11,C 10) 1.0816 0.000075 -0.0002 1.0814 12. B(C 12,C 10) 1.3774 -0.000223 -0.0002 1.3772 13. B(H 13,C 12) 1.0849 -0.000002 0.0001 1.0849 14. B(C 14,C 12) 1.3910 0.000547 -0.0006 1.3904 15. B(H 15,C 14) 1.0834 -0.000033 0.0000 1.0834 16. B(C 16,C 14) 1.3900 -0.000357 0.0002 1.3902 17. B(H 17,C 16) 1.0848 0.000077 -0.0001 1.0847 18. B(C 18,C 16) 1.3779 0.000275 -0.0006 1.3773 19. B(C 18,C 9) 1.4173 -0.000232 0.0014 1.4187 20. B(H 19,C 18) 1.0814 -0.000300 0.0003 1.0817 21. A(C 5,C 0,C 9) 122.40 0.001410 0.25 122.65 22. A(C 1,C 0,C 9) 121.46 -0.001336 0.85 122.31 23. A(C 1,C 0,C 5) 115.10 -0.000255 0.41 115.51 24. A(H 3,C 1,H 4) 107.14 0.002346 -0.76 106.38 25. A(H 2,C 1,H 3) 107.83 0.002086 -0.54 107.29 26. A(H 2,C 1,H 4) 109.23 0.002297 -0.47 108.77 27. A(C 0,C 1,H 4) 109.40 -0.002901 0.64 110.04 28. A(C 0,C 1,H 3) 109.58 -0.002846 0.69 110.28 29. A(C 0,C 1,H 2) 113.46 -0.000715 0.31 113.77 30. A(H 7,C 5,H 8) 106.69 -0.000170 0.09 106.78 31. A(H 6,C 5,H 8) 108.23 0.000355 -0.24 107.99 32. A(C 0,C 5,H 8) 114.36 0.000255 -0.03 114.33 33. A(H 6,C 5,H 7) 106.40 0.000337 -0.15 106.25 34. A(C 0,C 5,H 7) 110.10 -0.000552 0.49 110.59 35. A(C 0,C 5,H 6) 110.69 -0.000203 -0.16 110.52 36. A(C 10,C 9,C 18) 116.08 0.000577 -0.20 115.88 37. A(C 0,C 9,C 18) 122.00 -0.000353 0.22 122.21 38. A(C 0,C 9,C 10) 121.92 -0.000224 -0.01 121.91 39. A(H 11,C 10,C 12) 118.77 0.000721 -0.18 118.59 40. A(C 9,C 10,C 12) 121.71 -0.000311 0.07 121.78 41. A(C 9,C 10,H 11) 119.53 -0.000411 0.11 119.63 42. A(H 13,C 12,C 14) 119.85 0.000126 -0.06 119.79 43. A(C 10,C 12,C 14) 120.86 0.000002 0.05 120.91 44. A(C 10,C 12,H 13) 119.29 -0.000128 0.01 119.30 45. A(H 15,C 14,C 16) 120.68 -0.000047 0.04 120.72 46. A(C 12,C 14,C 16) 118.75 -0.000046 -0.03 118.72 47. A(C 12,C 14,H 15) 120.57 0.000093 -0.01 120.56 48. A(H 17,C 16,C 18) 119.18 -0.000196 0.02 119.20 49. A(C 14,C 16,C 18) 120.93 0.000310 -0.02 120.91 50. A(C 14,C 16,H 17) 119.89 -0.000114 0.00 119.89 51. A(C 9,C 18,C 16) 121.67 -0.000532 0.13 121.80 52. A(C 16,C 18,H 19) 118.59 0.000502 -0.16 118.42 53. A(C 9,C 18,H 19) 119.74 0.000028 0.03 119.78 54. D(H 4,C 1,C 0,C 9) 156.95 0.000615 -2.24 154.71 55. D(H 4,C 1,C 0,C 5) -34.45 -0.000187 2.41 -32.04 56. D(H 2,C 1,C 0,C 9) 34.71 0.000278 -2.31 32.40 57. D(H 2,C 1,C 0,C 5) -156.69 -0.000525 2.33 -154.35 58. D(H 3,C 1,C 0,C 5) 82.74 -0.000682 2.32 85.06 59. D(H 3,C 1,C 0,C 9) -85.86 0.000120 -2.33 -88.19 60. D(H 6,C 5,C 0,C 1) 39.43 0.000251 -0.59 38.84 61. D(H 8,C 5,C 0,C 1) 161.97 0.000750 -1.03 160.94 62. D(H 8,C 5,C 0,C 9) -29.54 -0.000410 3.83 -25.72 63. D(H 7,C 5,C 0,C 1) -77.93 0.000299 -0.61 -78.55 64. D(H 7,C 5,C 0,C 9) 90.55 -0.000860 4.25 94.80 65. D(H 6,C 5,C 0,C 9) -152.09 -0.000909 4.27 -147.82 66. D(C 18,C 9,C 0,C 1) 176.14 -0.000470 1.18 177.31 67. D(C 10,C 9,C 0,C 5) -171.61 0.000569 -3.33 -174.94 68. D(C 10,C 9,C 0,C 1) -3.84 -0.000514 1.62 -2.22 69. D(C 18,C 9,C 0,C 5) 8.37 0.000613 -3.77 4.60 70. D(C 12,C 10,C 9,C 18) 0.39 -0.000090 0.67 1.06 71. D(C 12,C 10,C 9,C 0) -179.62 -0.000049 0.24 -179.38 72. D(H 11,C 10,C 9,C 18) -178.94 0.000042 0.07 -178.88 73. D(H 11,C 10,C 9,C 0) 1.04 0.000084 -0.36 0.68 74. D(C 14,C 12,C 10,H 11) 179.44 -0.000039 0.05 179.49 75. D(C 14,C 12,C 10,C 9) 0.10 0.000100 -0.54 -0.44 76. D(H 13,C 12,C 10,H 11) -0.37 -0.000015 0.01 -0.37 77. D(H 13,C 12,C 10,C 9) -179.71 0.000124 -0.59 -180.30 78. D(C 16,C 14,C 12,H 13) 179.48 -0.000036 0.06 179.54 79. D(C 16,C 14,C 12,C 10) -0.33 -0.000011 0.01 -0.32 80. D(H 15,C 14,C 12,H 13) -0.49 -0.000057 0.21 -0.28 81. D(H 15,C 14,C 12,C 10) 179.70 -0.000032 0.16 179.86 82. D(C 18,C 16,C 14,C 12) 0.05 -0.000079 0.37 0.41 83. D(H 17,C 16,C 14,H 15) -0.07 -0.000065 0.27 0.20 84. D(H 17,C 16,C 14,C 12) 179.96 -0.000086 0.42 180.38 85. D(C 18,C 16,C 14,H 15) -179.99 -0.000059 0.22 -179.77 86. D(H 19,C 18,C 16,H 17) -0.19 -0.000096 0.44 0.25 87. D(C 9,C 18,C 16,H 17) -179.44 0.000087 -0.27 -179.71 88. D(C 9,C 18,C 16,C 14) 0.48 0.000081 -0.22 0.26 89. D(H 19,C 18,C 9,C 10) -179.92 0.000184 -1.00 -180.92 90. D(H 19,C 18,C 9,C 0) 0.10 0.000143 -0.58 -0.49 91. D(H 19,C 18,C 16,C 14) 179.73 -0.000102 0.49 180.22 92. D(C 16,C 18,C 9,C 10) -0.68 0.000002 -0.29 -0.97 93. D(C 16,C 18,C 9,C 0) 179.34 -0.000039 0.13 179.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.221758 0.684217 -0.823280 C 1.075452 1.069339 -0.226792 H 1.002041 1.397503 0.808927 H 1.528701 1.891318 -0.798518 H 1.775324 0.233380 -0.281436 C -0.139774 -0.287320 -1.941654 H 0.626190 -1.039587 -1.740184 H 0.161717 0.217764 -2.871576 H -1.073040 -0.806117 -2.154356 C -1.436188 1.311229 -0.450822 C -1.485458 2.315932 0.550660 H -0.573484 2.626424 1.041873 C -2.669445 2.914864 0.919521 H -2.661369 3.675141 1.693466 C -3.868894 2.560074 0.312253 H -4.797406 3.033318 0.608371 C -3.852130 1.590264 -0.683615 H -4.775963 1.303428 -1.174415 C -2.674671 0.982802 -1.059895 H -2.707512 0.235966 -1.841746 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.419062 1.292983 -1.555774 1 C 6.0000 0 12.011 2.032309 2.020758 -0.428575 2 H 1.0000 0 1.008 1.893583 2.640898 1.528650 3 H 1.0000 0 1.008 2.888826 3.574073 -1.508981 4 H 1.0000 0 1.008 3.354876 0.441023 -0.531837 5 C 6.0000 0 12.011 -0.264134 -0.542956 -3.669194 6 H 1.0000 0 1.008 1.183327 -1.964534 -3.288472 7 H 1.0000 0 1.008 0.305600 0.411514 -5.426492 8 H 1.0000 0 1.008 -2.027752 -1.523340 -4.071143 9 C 6.0000 0 12.011 -2.714003 2.477863 -0.851931 10 C 6.0000 0 12.011 -2.807108 4.376477 1.040597 11 H 1.0000 0 1.008 -1.083729 4.963222 1.968854 12 C 6.0000 0 12.011 -5.044521 5.508295 1.737643 13 H 1.0000 0 1.008 -5.029259 6.945011 3.200187 14 C 6.0000 0 12.011 -7.311151 4.837839 0.590072 15 H 1.0000 0 1.008 -9.065784 5.732140 1.149654 16 C 6.0000 0 12.011 -7.279471 3.005164 -1.291846 17 H 1.0000 0 1.008 -9.025263 2.463122 -2.219323 18 C 6.0000 0 12.011 -5.054396 1.857227 -2.002911 19 H 1.0000 0 1.008 -5.116456 0.445912 -3.480395 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.478806697579 0.00000000 0.00000000 H 2 1 0 1.088941957866 113.76520444 0.00000000 H 2 1 3 1.099070034269 110.28551557 239.40630974 H 2 1 3 1.091620937343 110.04603847 122.32632032 C 1 2 3 1.483700279857 115.22025322 205.66531821 H 6 1 2 1.092334764206 110.52843439 38.87587636 H 6 1 2 1.100345941336 110.58495838 281.49820193 H 6 1 2 1.088750483661 114.32513277 160.96979162 C 1 2 3 1.416583681605 122.05242466 32.37461801 C 10 1 2 1.419444741033 121.90807892 357.82757614 H 11 10 1 1.081383543271 119.63339362 0.68404530 C 11 10 1 1.377172684097 121.77886881 180.62027113 H 13 11 10 1.084931834352 119.30286006 179.69810011 C 13 11 10 1.390442108160 120.90944439 359.55853087 H 15 13 11 1.083410998919 120.56231271 179.86250676 C 15 13 11 1.390167428637 118.71633699 359.67702913 H 17 15 13 1.084724208032 119.88977616 180.38191097 C 17 15 13 1.377318540977 120.91072919 0.41276806 H 19 17 15 1.081726808020 118.42519572 180.21761128 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.794539663432 0.00000000 0.00000000 H 2 1 0 2.057802076103 113.76520444 0.00000000 H 2 1 3 2.076941366769 110.28551557 239.40630974 H 2 1 3 2.062864613632 110.04603847 122.32632032 C 1 2 3 2.803787193752 115.22025322 205.66531821 H 6 1 2 2.064213550911 110.52843439 38.87587636 H 6 1 2 2.079352481696 110.58495838 281.49820193 H 6 1 2 2.057440242293 114.32513277 160.96979162 C 1 2 3 2.676955204015 122.05242466 32.37461801 C 10 1 2 2.682361822787 121.90807892 357.82757614 H 11 10 1 2.043518742511 119.63339362 0.68404530 C 11 10 1 2.602479212061 121.77886881 180.62027113 H 13 11 10 2.050224040898 119.30286006 179.69810011 C 13 11 10 2.627554789494 120.90944439 359.55853087 H 15 13 11 2.047350078435 120.56231271 179.86250676 C 15 13 11 2.627035720422 118.71633699 359.67702913 H 17 15 13 2.049831684015 119.88977616 180.38191097 C 17 15 13 2.602754841618 120.91072919 0.41276806 H 19 17 15 2.044167418878 118.42519572 180.21761128 ************************************************************ * 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 ... 8.312e-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) ... 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 ... 100.02 (69.95%) Average number of basis functions per batch ... 246.60 (71.48%) Average number of large shells per batch ... 79.33 (79.32%) Average number of large basis fcns per batch ... 193.24 (78.36%) Maximum spatial batch extension ... 17.92, 19.33, 16.81 au Average spatial batch extension ... 0.36, 0.40, 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 ... 102.78 (71.87%) Average number of basis functions per batch ... 255.22 (73.98%) Average number of large shells per batch ... 82.56 (80.32%) Average number of large basis fcns per batch ... 202.33 (79.28%) Maximum spatial batch extension ... 8.18, 7.52, 9.30 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) ... 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 ... 166 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 103.14 (72.12%) Average number of basis functions per batch ... 255.41 (74.03%) Average number of large shells per batch ... 82.36 (79.86%) Average number of large basis fcns per batch ... 202.09 (79.12%) Maximum spatial batch extension ... 20.93, 21.55, 17.25 au Average spatial batch extension ... 0.43, 0.47, 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) ... 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 ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.65 (70.38%) Average number of basis functions per batch ... 247.95 (71.87%) Average number of large shells per batch ... 79.98 (79.46%) Average number of large basis fcns per batch ... 194.68 (78.51%) Maximum spatial batch extension ... 17.09, 18.49, 16.42 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 = 0.324 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 ... 611 GEPOL Volume ... 1129.1915 GEPOL Surface-area ... 619.3910 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 -348.8658689512 0.000000000000 0.00087749 0.00002402 0.0042613 0.006118374 1 -348.8661709724 -0.000302021170 0.00166963 0.00004413 0.0038378 0.005527230 2 -348.8666684114 -0.000497439044 0.00257111 0.00007069 0.0030715 0.004423825 3 -348.8672368338 -0.000568422364 0.00454136 0.00010831 0.0018430 0.002654463 *** 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 -348.86755780 -0.0003209652 0.000033 0.000033 0.000145 0.000002 *** Restarting incremental Fock matrix formation *** 5 -348.86755785 -0.0000000539 0.000031 0.000135 0.000027 0.000001 6 -348.86755784 0.0000000124 0.000051 0.000083 0.000012 0.000000 7 -348.86755787 -0.0000000295 0.000006 0.000026 0.000008 0.000000 8 -348.86755785 0.0000000154 0.000005 0.000015 0.000004 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) ... 84187 ( 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 ... 84187 Total number of batches ... 1324 Average number of points per batch ... 63 Average number of grid points per atom ... 4209 Average number of shells per batch ... 95.38 (66.70%) Average number of basis functions per batch ... 233.90 (67.80%) Average number of large shells per batch ... 74.29 (77.89%) Average number of large basis fcns per batch ... 179.46 (76.72%) Maximum spatial batch extension ... 14.27, 15.14, 17.69 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 ... -0.000407680 Integrated number of electrons ... 64.999957499 Previous integrated no of electrons ... 64.998331631 Old exchange energy = -5.875585262 Eh New exchange energy = -5.875603141 Eh Exchange energy change after final integration = -0.000017878 Eh Total energy after final integration = -348.867983419 Eh Final COS-X integration done in = 4.278 sec Total Energy : -348.86798342 Eh -9493.18045 eV Last Energy change ... -5.2020e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.764888 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.014888 Total SCF time: 0 days 0 hours 0 min 32 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.867983418609 ------------------------- -------------------- ************************************************************ * 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 : 0.003589609 0.000791647 0.001424987 2 C : -0.001799670 -0.000649370 0.000762675 3 H : -0.000695729 -0.000195210 -0.000318743 4 H : -0.001039811 -0.000417528 -0.000915702 5 H : -0.000852243 -0.000483621 -0.000774796 6 C : 0.000474989 0.000192601 0.000764545 7 H : -0.000083719 0.000200143 0.000069164 8 H : -0.000418196 0.000227210 -0.000219135 9 H : -0.000062984 -0.000052687 -0.000182716 10 C : 0.000896737 -0.000406001 -0.000306918 11 C : -0.000236014 0.001071935 0.000652508 12 H : -0.000166203 -0.000176716 -0.000162837 13 C : 0.000039388 -0.000448038 -0.000295479 14 H : -0.000067650 -0.000003147 0.000079633 15 C : -0.000266887 -0.000159024 -0.000205770 16 H : -0.000077109 0.000050596 -0.000031756 17 C : 0.000158357 0.000397085 0.000364641 18 H : -0.000119253 0.000068348 -0.000035348 19 C : -0.000760678 -0.000240007 -0.000327530 20 H : -0.000001004 0.000105248 0.000082440 Difference to translation invariance: : -0.0014880712 -0.0001265331 0.0004238642 Norm of the cartesian gradient ... 0.0054407724 RMS gradient ... 0.0007024007 MAX gradient ... 0.0035896094 ------- TIMINGS ------- Total SCF gradient time ... 8.560 sec One electron gradient .... 0.086 sec ( 1.0%) Prescreening matrices .... 0.143 sec ( 1.7%) RI-J Coulomb gradient .... 0.789 sec ( 9.2%) COSX gradient .... 4.312 sec ( 50.4%) XC gradient .... 2.322 sec ( 27.1%) 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 .... -348.867983419 Eh Current gradient norm .... 0.005440772 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 .... 0.986784519 Lowest eigenvalues of augmented Hessian: -0.000170759 0.002798570 0.006929628 0.014568699 0.017316820 Length of the computed step .... 0.164208085 The final length of the internal step .... 0.164208085 Converting the step to cartesian space: Initial RMS(Int)= 0.0170275852 Transforming coordinates: Iter 0: RMS(Cart)= 0.0590366869 RMS(Int)= 0.0170149373 Iter 1: RMS(Cart)= 0.0011404775 RMS(Int)= 0.0005114479 Iter 2: RMS(Cart)= 0.0000454253 RMS(Int)= 0.0000165149 Iter 3: RMS(Cart)= 0.0000019548 RMS(Int)= 0.0000009119 Iter 4: RMS(Cart)= 0.0000000808 RMS(Int)= 0.0000000356 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003304201 0.0000050000 NO RMS gradient 0.0005944408 0.0001000000 NO MAX gradient 0.0045624119 0.0003000000 NO RMS step 0.0170275852 0.0020000000 NO MAX step 0.0819376362 0.0040000000 NO ........................................................ Max(Bonds) 0.0061 Max(Angles) 0.50 Max(Dihed) 4.69 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) 1.4788 -0.004562 0.0061 1.4849 2. B(H 2,C 1) 1.0889 -0.000356 0.0005 1.0894 3. B(H 3,C 1) 1.0991 -0.000175 -0.0001 1.0990 4. B(H 4,C 1) 1.0916 -0.000114 -0.0000 1.0916 5. B(C 5,C 0) 1.4837 -0.000640 0.0012 1.4849 6. B(H 6,C 5) 1.0923 -0.000142 0.0003 1.0926 7. B(H 7,C 5) 1.1003 0.000221 -0.0005 1.0998 8. B(H 8,C 5) 1.0888 0.000049 -0.0003 1.0885 9. B(C 9,C 0) 1.4166 -0.000157 0.0011 1.4177 10. B(C 10,C 9) 1.4194 0.000621 -0.0002 1.4192 11. B(H 11,C 10) 1.0814 -0.000211 0.0002 1.0816 12. B(C 12,C 10) 1.3772 -0.000210 0.0002 1.3773 13. B(H 13,C 12) 1.0849 0.000043 -0.0000 1.0849 14. B(C 14,C 12) 1.3904 0.000004 -0.0004 1.3901 15. B(H 15,C 14) 1.0834 0.000012 0.0000 1.0834 16. B(C 16,C 14) 1.3902 -0.000421 0.0005 1.3907 17. B(H 17,C 16) 1.0847 0.000045 -0.0001 1.0846 18. B(C 18,C 16) 1.3773 0.000020 -0.0004 1.3769 19. B(C 18,C 9) 1.4187 0.000596 0.0001 1.4188 20. B(H 19,C 18) 1.0817 -0.000122 0.0002 1.0820 21. A(C 5,C 0,C 9) 122.37 0.000122 -0.11 122.26 22. A(C 1,C 0,C 9) 122.05 0.000599 0.16 122.21 23. A(C 1,C 0,C 5) 115.22 -0.000735 -0.07 115.15 24. A(H 3,C 1,H 4) 106.40 0.000959 -0.43 105.96 25. A(H 2,C 1,H 3) 107.29 0.001172 -0.38 106.91 26. A(H 2,C 1,H 4) 108.76 0.001088 -0.35 108.41 27. A(C 0,C 1,H 4) 110.05 -0.001262 0.45 110.49 28. A(C 0,C 1,H 3) 110.29 -0.001722 0.50 110.79 29. A(C 0,C 1,H 2) 113.77 -0.000076 0.13 113.90 30. A(H 7,C 5,H 8) 106.77 -0.000225 0.12 106.89 31. A(H 6,C 5,H 8) 108.00 0.000048 -0.13 107.86 32. A(C 0,C 5,H 8) 114.33 0.000269 -0.03 114.29 33. A(H 6,C 5,H 7) 106.25 0.000215 -0.14 106.12 34. A(C 0,C 5,H 7) 110.58 -0.000159 0.14 110.72 35. A(C 0,C 5,H 6) 110.53 -0.000145 0.03 110.56 36. A(C 10,C 9,C 18) 115.88 -0.000287 -0.09 115.79 37. A(C 0,C 9,C 18) 122.21 -0.000046 0.09 122.31 38. A(C 0,C 9,C 10) 121.91 0.000333 -0.01 121.90 39. A(H 11,C 10,C 12) 118.59 0.000217 -0.11 118.47 40. A(C 9,C 10,C 12) 121.78 -0.000102 0.06 121.84 41. A(C 9,C 10,H 11) 119.63 -0.000116 0.05 119.69 42. A(H 13,C 12,C 14) 119.79 -0.000123 -0.00 119.78 43. A(C 10,C 12,C 14) 120.91 0.000264 -0.02 120.89 44. A(C 10,C 12,H 13) 119.30 -0.000141 0.02 119.33 45. A(H 15,C 14,C 16) 120.72 0.000010 0.01 120.73 46. A(C 12,C 14,C 16) 118.72 -0.000039 0.00 118.72 47. A(C 12,C 14,H 15) 120.56 0.000029 -0.01 120.55 48. A(H 17,C 16,C 18) 119.20 -0.000049 0.01 119.21 49. A(C 14,C 16,C 18) 120.91 0.000172 -0.04 120.87 50. A(C 14,C 16,H 17) 119.89 -0.000122 0.02 119.91 51. A(C 9,C 18,C 16) 121.80 -0.000009 0.08 121.88 52. A(C 16,C 18,H 19) 118.43 0.000072 -0.08 118.34 53. A(C 9,C 18,H 19) 119.78 -0.000063 0.00 119.78 54. D(H 4,C 1,C 0,C 9) 154.70 0.000388 -0.57 154.13 55. D(H 4,C 1,C 0,C 5) -32.01 0.000257 0.52 -31.49 56. D(H 2,C 1,C 0,C 9) 32.37 -0.000026 -0.54 31.84 57. D(H 2,C 1,C 0,C 5) -154.33 -0.000157 0.56 -153.78 58. D(H 3,C 1,C 0,C 5) 85.07 -0.000361 0.60 85.67 59. D(H 3,C 1,C 0,C 9) -88.22 -0.000230 -0.50 -88.72 60. D(H 6,C 5,C 0,C 1) 38.88 -0.000130 1.19 40.06 61. D(H 8,C 5,C 0,C 1) 160.97 0.000016 1.02 161.99 62. D(H 8,C 5,C 0,C 9) -25.76 -0.000080 2.10 -23.66 63. D(H 7,C 5,C 0,C 1) -78.50 -0.000208 1.26 -77.25 64. D(H 7,C 5,C 0,C 9) 94.77 -0.000303 2.33 97.10 65. D(H 6,C 5,C 0,C 9) -147.86 -0.000226 2.27 -145.59 66. D(C 18,C 9,C 0,C 1) 177.36 -0.000033 -3.34 174.02 67. D(C 10,C 9,C 0,C 5) -174.98 0.000234 -4.69 -179.68 68. D(C 10,C 9,C 0,C 1) -2.17 0.000040 -3.52 -5.69 69. D(C 18,C 9,C 0,C 5) 4.55 0.000160 -4.51 0.04 70. D(C 12,C 10,C 9,C 18) 1.06 0.000068 -0.08 0.98 71. D(C 12,C 10,C 9,C 0) -179.38 -0.000001 0.11 -179.27 72. D(H 11,C 10,C 9,C 18) -178.88 0.000034 -0.14 -179.01 73. D(H 11,C 10,C 9,C 0) 0.68 -0.000035 0.05 0.74 74. D(C 14,C 12,C 10,H 11) 179.50 -0.000038 0.13 179.63 75. D(C 14,C 12,C 10,C 9) -0.44 -0.000071 0.07 -0.37 76. D(H 13,C 12,C 10,H 11) -0.37 -0.000012 0.04 -0.33 77. D(H 13,C 12,C 10,C 9) 179.70 -0.000045 -0.02 179.68 78. D(C 16,C 14,C 12,H 13) 179.54 -0.000006 0.05 179.59 79. D(C 16,C 14,C 12,C 10) -0.32 0.000020 -0.04 -0.37 80. D(H 15,C 14,C 12,H 13) -0.28 0.000014 0.02 -0.26 81. D(H 15,C 14,C 12,C 10) 179.86 0.000041 -0.07 179.79 82. D(C 18,C 16,C 14,C 12) 0.41 0.000027 0.01 0.43 83. D(H 17,C 16,C 14,H 15) 0.20 -0.000001 0.08 0.27 84. D(H 17,C 16,C 14,C 12) -179.62 0.000020 0.04 -179.57 85. D(C 18,C 16,C 14,H 15) -179.77 0.000006 0.04 -179.73 86. D(H 19,C 18,C 16,H 17) 0.25 0.000003 0.10 0.35 87. D(C 9,C 18,C 16,H 17) -179.71 -0.000017 -0.05 -179.76 88. D(C 9,C 18,C 16,C 14) 0.26 -0.000023 -0.01 0.25 89. D(H 19,C 18,C 9,C 10) 179.07 -0.000042 -0.10 178.98 90. D(H 19,C 18,C 9,C 0) -0.49 0.000025 -0.28 -0.77 91. D(H 19,C 18,C 16,C 14) -179.78 -0.000004 0.13 -179.65 92. D(C 16,C 18,C 9,C 10) -0.97 -0.000022 0.05 -0.92 93. D(C 16,C 18,C 9,C 0) 179.47 0.000045 -0.13 179.34 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.219925 0.694246 -0.830795 C 1.088621 1.103566 -0.260730 H 1.029667 1.463021 0.765959 H 1.538470 1.910186 -0.856397 H 1.796950 0.273700 -0.295282 C -0.148549 -0.320442 -1.912553 H 0.605460 -1.076316 -1.680439 H 0.164518 0.142181 -2.859960 H -1.088050 -0.834603 -2.106981 C -1.436710 1.317926 -0.456086 C -1.493971 2.291778 0.574693 H -0.587355 2.582451 1.087926 C -2.679104 2.886219 0.947764 H -2.676596 3.622188 1.744837 C -3.872828 2.555950 0.316688 H -4.802468 3.024447 0.616839 C -3.849173 1.616115 -0.708037 H -4.768231 1.349073 -1.218368 C -2.670267 1.014781 -1.088171 H -2.698130 0.293475 -1.894125 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.415599 1.311934 -1.569975 1 C 6.0000 0 12.011 2.057195 2.085437 -0.492709 2 H 1.0000 0 1.008 1.945788 2.764709 1.447454 3 H 1.0000 0 1.008 2.907288 3.609728 -1.618355 4 H 1.0000 0 1.008 3.395743 0.517218 -0.558003 5 C 6.0000 0 12.011 -0.280717 -0.605548 -3.614202 6 H 1.0000 0 1.008 1.144153 -2.033942 -3.175570 7 H 1.0000 0 1.008 0.310895 0.268682 -5.404542 8 H 1.0000 0 1.008 -2.056117 -1.577170 -3.981616 9 C 6.0000 0 12.011 -2.714989 2.490520 -0.861877 10 C 6.0000 0 12.011 -2.823196 4.330833 1.086012 11 H 1.0000 0 1.008 -1.109940 4.880124 2.055882 12 C 6.0000 0 12.011 -5.062772 5.454163 1.791014 13 H 1.0000 0 1.008 -5.058033 6.844943 3.297264 14 C 6.0000 0 12.011 -7.318583 4.830046 0.598454 15 H 1.0000 0 1.008 -9.075349 5.715376 1.165656 16 C 6.0000 0 12.011 -7.273883 3.054014 -1.337997 17 H 1.0000 0 1.008 -9.010650 2.549378 -2.302382 18 C 6.0000 0 12.011 -5.046073 1.917657 -2.056345 19 H 1.0000 0 1.008 -5.098727 0.554587 -3.579378 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.484860356016 0.00000000 0.00000000 H 2 1 0 1.089392227423 113.89662030 0.00000000 H 2 1 3 1.099007970232 110.79087444 239.44096236 H 2 1 3 1.091604814774 110.49466894 122.29961048 C 1 2 3 1.484886186365 115.19501219 206.21366058 H 6 1 2 1.092588935368 110.55796703 40.05435773 H 6 1 2 1.099823268744 110.71983811 282.74438052 H 6 1 2 1.088496752894 114.29413471 161.97892167 C 1 2 3 1.417727251073 122.24998036 31.84376728 C 10 1 2 1.419214616895 121.90132016 354.29644057 H 11 10 1 1.081596838775 119.68498038 0.73204721 C 11 10 1 1.377345640132 121.84296938 180.72717338 H 13 11 10 1.084888330952 119.32706945 179.67769662 C 13 11 10 1.390075586275 120.89047049 359.63184389 H 15 13 11 1.083425292654 120.55355441 179.78947333 C 15 13 11 1.390652317304 118.71738142 359.63597866 H 17 15 13 1.084627075731 119.91295777 180.42518619 C 17 15 13 1.376925613046 120.87325727 0.42532252 H 19 17 15 1.081952155825 118.34308915 180.34449390 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.805979419987 0.00000000 0.00000000 H 2 1 0 2.058652962251 113.89662030 0.00000000 H 2 1 3 2.076824082735 110.79087444 239.44096236 H 2 1 3 2.062834146393 110.49466894 122.29961048 C 1 2 3 2.806028232273 115.19501219 206.21366058 H 6 1 2 2.064693864799 110.55796703 40.05435773 H 6 1 2 2.078364773641 110.71983811 282.74438052 H 6 1 2 2.056960760633 114.29413471 161.97892167 C 1 2 3 2.679116237126 122.24998036 31.84376728 C 10 1 2 2.681926951189 121.90132016 354.29644057 H 11 10 1 2.043921812600 119.68498038 0.73204721 C 11 10 1 2.602806051600 121.84296938 180.72717338 H 13 11 10 2.050141831387 119.32706945 179.67769662 C 13 11 10 2.626862163510 120.89047049 359.63184389 H 15 13 11 2.047377089680 120.55355441 179.78947333 C 15 13 11 2.627952027207 118.71738142 359.63597866 H 17 15 13 2.049648130567 119.91295777 180.42518619 C 17 15 13 2.602012315439 120.87325727 0.42532252 H 19 17 15 2.044593264515 118.34308915 180.34449390 ************************************************************ * 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 ... 8.305e-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) ... 21649 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21649 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 ... 100.49 (70.27%) Average number of basis functions per batch ... 248.22 (71.95%) Average number of large shells per batch ... 79.47 (79.08%) Average number of large basis fcns per batch ... 194.13 (78.21%) Maximum spatial batch extension ... 17.92, 18.64, 18.54 au Average spatial batch extension ... 0.34, 0.35, 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) ... 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 ... 133 Average number of points per batch ... 60 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.72 (71.83%) Average number of basis functions per batch ... 255.06 (73.93%) Average number of large shells per batch ... 82.83 (80.64%) Average number of large basis fcns per batch ... 203.61 (79.83%) Maximum spatial batch extension ... 5.79, 6.36, 7.12 au Average spatial batch extension ... 0.35, 0.37, 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 ... 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) ... 10218 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10218 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 ... 103.27 (72.22%) Average number of basis functions per batch ... 255.55 (74.07%) Average number of large shells per batch ... 83.64 (80.99%) Average number of large basis fcns per batch ... 205.91 (80.58%) Maximum spatial batch extension ... 7.87, 14.59, 13.86 au Average spatial batch extension ... 0.33, 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) ... 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 ... 306 Average number of points per batch ... 61 Average number of grid points per atom ... 945 Average number of shells per batch ... 101.03 (70.65%) Average number of basis functions per batch ... 249.48 (72.31%) Average number of large shells per batch ... 80.23 (79.41%) Average number of large basis fcns per batch ... 195.33 (78.29%) Maximum spatial batch extension ... 17.09, 17.80, 17.84 au Average spatial batch extension ... 0.36, 0.37, 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) 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 ... 610 GEPOL Volume ... 1129.9483 GEPOL Surface-area ... 619.9524 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 -348.8647836089 0.000000000000 0.00180879 0.00002867 0.0048209 0.007897935 1 -348.8652939076 -0.000510298697 0.00140796 0.00003417 0.0043422 0.007132079 2 -348.8661341430 -0.000840235421 0.00244952 0.00005585 0.0034724 0.005712067 3 -348.8670982011 -0.000964058073 0.00364102 0.00008348 0.0020842 0.003427831 *** 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 -348.86764307 -0.0005448727 0.000070 0.000070 0.000147 0.000003 *** Restarting incremental Fock matrix formation *** 5 -348.86764332 -0.0000002432 0.000021 0.000136 0.000211 0.000003 6 -348.86764329 0.0000000292 0.000043 0.000102 0.000022 0.000001 7 -348.86764334 -0.0000000539 0.000008 0.000034 0.000034 0.000001 8 -348.86764334 0.0000000035 0.000011 0.000018 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) ... 84207 ( 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 ... 84207 Total number of batches ... 1323 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.86 (67.03%) Average number of basis functions per batch ... 235.27 (68.19%) Average number of large shells per batch ... 74.65 (77.87%) Average number of large basis fcns per batch ... 180.43 (76.69%) Maximum spatial batch extension ... 14.27, 15.17, 15.46 au Average spatial batch extension ... 0.23, 0.23, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000355035 Integrated number of electrons ... 65.000027098 Previous integrated no of electrons ... 64.998760561 Old exchange energy = -5.875091459 Eh New exchange energy = -5.875111348 Eh Exchange energy change after final integration = -0.000019889 Eh Total energy after final integration = -348.868018268 Eh Final COS-X integration done in = 4.285 sec Total Energy : -348.86801827 Eh -9493.18140 eV Last Energy change ... -5.7428e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.764960 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.014960 Total SCF time: 0 days 0 hours 0 min 33 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868018268098 ------------------------- -------------------- ************************************************************ * 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 : 0.001103000 0.000892430 0.000427138 2 C : -0.000030697 -0.000291725 0.000855141 3 H : -0.000275062 0.000005751 -0.000067593 4 H : 0.000068037 -0.000463144 -0.000236001 5 H : -0.000085672 0.000232385 -0.000381452 6 C : 0.000292167 -0.000602534 0.000630481 7 H : -0.000215940 -0.000062880 -0.000219279 8 H : -0.000400109 0.000132941 0.000031113 9 H : 0.000229266 -0.000172512 -0.000236764 10 C : -0.000055915 -0.000543501 -0.000759589 11 C : -0.000515168 0.000009191 0.000836763 12 H : -0.000038930 -0.000006823 -0.000043642 13 C : -0.000251254 -0.000228062 -0.000277781 14 H : -0.000111101 0.000062749 0.000011635 15 C : 0.000116156 0.000097117 0.000114625 16 H : -0.000064424 0.000039422 0.000010479 17 C : 0.000162971 -0.000158650 -0.000145703 18 H : -0.000080111 0.000041771 0.000003827 19 C : -0.001015439 0.000895053 -0.000122114 20 H : -0.000182721 0.000001385 0.000113388 Difference to translation invariance: : -0.0013509443 -0.0001196376 0.0005446705 Norm of the cartesian gradient ... 0.0029843206 RMS gradient ... 0.0003852741 MAX gradient ... 0.0011029995 ------- TIMINGS ------- Total SCF gradient time ... 8.522 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 .... 4.315 sec ( 50.6%) XC gradient .... 2.342 sec ( 27.5%) 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 .... -348.868018268 Eh Current gradient norm .... 0.002984321 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 .... 0.993501449 Lowest eigenvalues of augmented Hessian: -0.000095471 0.005126237 0.005927780 0.014751001 0.017385314 Length of the computed step .... 0.114563962 The final length of the internal step .... 0.114563962 Converting the step to cartesian space: Initial RMS(Int)= 0.0118797295 Transforming coordinates: Iter 0: RMS(Cart)= 0.0427194285 RMS(Int)= 0.0118748648 Iter 1: RMS(Cart)= 0.0006043028 RMS(Int)= 0.0003425002 Iter 2: RMS(Cart)= 0.0000181014 RMS(Int)= 0.0000075147 Iter 3: RMS(Cart)= 0.0000006133 RMS(Int)= 0.0000004092 Iter 4: RMS(Cart)= 0.0000000213 RMS(Int)= 0.0000000115 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000348495 0.0000050000 NO RMS gradient 0.0002777968 0.0001000000 NO MAX gradient 0.0010848016 0.0003000000 NO RMS step 0.0118797295 0.0020000000 NO MAX step 0.0551050266 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.16 Max(Dihed) 3.16 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4849 -0.000174 0.0002 1.4851 2. B(H 2,C 1) 1.0894 -0.000111 0.0005 1.0899 3. B(H 3,C 1) 1.0990 -0.000082 0.0003 1.0993 4. B(H 4,C 1) 1.0916 -0.000199 0.0004 1.0920 5. B(C 5,C 0) 1.4849 0.000426 -0.0000 1.4849 6. B(H 6,C 5) 1.0926 -0.000124 0.0003 1.0929 7. B(H 7,C 5) 1.0998 -0.000036 -0.0001 1.0998 8. B(H 8,C 5) 1.0885 -0.000120 0.0001 1.0886 9. B(C 9,C 0) 1.4177 0.001077 -0.0020 1.4157 10. B(C 10,C 9) 1.4192 0.000519 -0.0005 1.4187 11. B(H 11,C 10) 1.0816 -0.000002 0.0002 1.0818 12. B(C 12,C 10) 1.3773 -0.000073 0.0001 1.3774 13. B(H 13,C 12) 1.0849 0.000043 -0.0001 1.0848 14. B(C 14,C 12) 1.3901 -0.000377 0.0003 1.3904 15. B(H 15,C 14) 1.0834 0.000012 -0.0000 1.0834 16. B(C 16,C 14) 1.3907 -0.000097 0.0003 1.3910 17. B(H 17,C 16) 1.0846 0.000002 -0.0000 1.0846 18. B(C 18,C 16) 1.3769 -0.000252 0.0001 1.3771 19. B(C 18,C 9) 1.4188 0.000779 -0.0006 1.4182 20. B(H 19,C 18) 1.0820 -0.000074 0.0001 1.0821 21. A(C 5,C 0,C 9) 122.30 0.000024 0.13 122.44 22. A(C 1,C 0,C 9) 122.25 0.000543 -0.09 122.16 23. A(C 1,C 0,C 5) 115.20 -0.000563 0.12 115.31 24. A(H 3,C 1,H 4) 105.97 -0.000299 -0.08 105.90 25. A(H 2,C 1,H 3) 106.90 0.000283 -0.14 106.77 26. A(H 2,C 1,H 4) 108.41 0.000312 -0.11 108.30 27. A(C 0,C 1,H 4) 110.49 -0.000039 0.10 110.59 28. A(C 0,C 1,H 3) 110.79 -0.000231 0.16 110.95 29. A(C 0,C 1,H 2) 113.90 -0.000029 0.03 113.93 30. A(H 7,C 5,H 8) 106.89 -0.000270 0.10 106.99 31. A(H 6,C 5,H 8) 107.87 -0.000364 0.01 107.88 32. A(C 0,C 5,H 8) 114.29 0.000480 -0.08 114.21 33. A(H 6,C 5,H 7) 106.11 0.000044 -0.06 106.06 34. A(C 0,C 5,H 7) 110.72 -0.000320 0.11 110.83 35. A(C 0,C 5,H 6) 110.56 0.000380 -0.08 110.48 36. A(C 10,C 9,C 18) 115.79 -0.000677 0.07 115.86 37. A(C 0,C 9,C 18) 122.31 0.001085 -0.08 122.23 38. A(C 0,C 9,C 10) 121.90 -0.000408 0.01 121.91 39. A(H 11,C 10,C 12) 118.47 -0.000030 -0.02 118.46 40. A(C 9,C 10,C 12) 121.84 0.000193 -0.01 121.83 41. A(C 9,C 10,H 11) 119.68 -0.000163 0.03 119.71 42. A(H 13,C 12,C 14) 119.78 -0.000125 0.02 119.80 43. A(C 10,C 12,C 14) 120.89 0.000179 -0.03 120.86 44. A(C 10,C 12,H 13) 119.33 -0.000054 0.01 119.34 45. A(H 15,C 14,C 16) 120.73 0.000048 -0.01 120.72 46. A(C 12,C 14,C 16) 118.72 -0.000021 0.01 118.73 47. A(C 12,C 14,H 15) 120.55 -0.000027 -0.00 120.55 48. A(H 17,C 16,C 18) 119.21 0.000011 -0.01 119.21 49. A(C 14,C 16,C 18) 120.87 0.000062 -0.01 120.86 50. A(C 14,C 16,H 17) 119.91 -0.000073 0.01 119.93 51. A(C 9,C 18,C 16) 121.88 0.000264 -0.03 121.85 52. A(C 16,C 18,H 19) 118.34 -0.000251 0.02 118.36 53. A(C 9,C 18,H 19) 119.78 -0.000013 0.01 119.80 54. D(H 4,C 1,C 0,C 9) 154.14 0.000230 -0.35 153.79 55. D(H 4,C 1,C 0,C 5) -31.49 0.000264 0.28 -31.21 56. D(H 2,C 1,C 0,C 9) 31.84 -0.000127 -0.30 31.55 57. D(H 2,C 1,C 0,C 5) -153.79 -0.000094 0.33 -153.46 58. D(H 3,C 1,C 0,C 5) 85.65 -0.000271 0.36 86.01 59. D(H 3,C 1,C 0,C 9) -88.72 -0.000305 -0.26 -88.98 60. D(H 6,C 5,C 0,C 1) 40.05 -0.000188 1.03 41.09 61. D(H 8,C 5,C 0,C 1) 161.98 -0.000028 0.94 162.92 62. D(H 8,C 5,C 0,C 9) -23.65 0.000038 1.44 -22.22 63. D(H 7,C 5,C 0,C 1) -77.26 -0.000281 1.09 -76.17 64. D(H 7,C 5,C 0,C 9) 97.11 -0.000215 1.58 98.69 65. D(H 6,C 5,C 0,C 9) -145.58 -0.000122 1.53 -144.05 66. D(C 18,C 9,C 0,C 1) 174.02 -0.000293 3.16 177.18 67. D(C 10,C 9,C 0,C 5) -179.67 -0.000334 2.47 -177.21 68. D(C 10,C 9,C 0,C 1) -5.70 -0.000327 3.15 -2.56 69. D(C 18,C 9,C 0,C 5) 0.05 -0.000300 2.48 2.53 70. D(C 12,C 10,C 9,C 18) 0.99 -0.000035 0.03 1.02 71. D(C 12,C 10,C 9,C 0) -179.27 0.000001 0.04 -179.23 72. D(H 11,C 10,C 9,C 18) -179.01 0.000044 -0.08 -179.09 73. D(H 11,C 10,C 9,C 0) 0.73 0.000080 -0.07 0.66 74. D(C 14,C 12,C 10,H 11) 179.63 -0.000023 0.06 179.69 75. D(C 14,C 12,C 10,C 9) -0.37 0.000054 -0.04 -0.41 76. D(H 13,C 12,C 10,H 11) -0.33 -0.000021 0.04 -0.29 77. D(H 13,C 12,C 10,C 9) 179.68 0.000057 -0.07 179.61 78. D(C 16,C 14,C 12,H 13) 179.59 -0.000033 0.05 179.64 79. D(C 16,C 14,C 12,C 10) -0.36 -0.000030 0.02 -0.35 80. D(H 15,C 14,C 12,H 13) -0.26 -0.000037 0.04 -0.21 81. D(H 15,C 14,C 12,C 10) 179.79 -0.000034 0.02 179.81 82. D(C 18,C 16,C 14,C 12) 0.43 -0.000022 0.02 0.44 83. D(H 17,C 16,C 14,H 15) 0.27 -0.000026 0.05 0.32 84. D(H 17,C 16,C 14,C 12) -179.57 -0.000030 0.05 -179.52 85. D(C 18,C 16,C 14,H 15) -179.73 -0.000018 0.02 -179.71 86. D(H 19,C 18,C 16,H 17) 0.34 -0.000041 0.08 0.43 87. D(C 9,C 18,C 16,H 17) -179.76 0.000058 -0.06 -179.82 88. D(C 9,C 18,C 16,C 14) 0.24 0.000051 -0.03 0.21 89. D(H 19,C 18,C 9,C 10) 178.97 0.000082 -0.14 178.84 90. D(H 19,C 18,C 9,C 0) -0.77 0.000050 -0.15 -0.91 91. D(H 19,C 18,C 16,C 14) -179.66 -0.000048 0.11 -179.54 92. D(C 16,C 18,C 9,C 10) -0.92 -0.000018 0.01 -0.92 93. D(C 16,C 18,C 9,C 0) 179.34 -0.000050 -0.00 179.33 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.221875 0.697920 -0.837165 C 1.081735 1.084306 -0.239881 H 1.011637 1.421296 0.794233 H 1.548184 1.901193 -0.808723 H 1.785677 0.250529 -0.281743 C -0.145620 -0.298000 -1.935868 H 0.584851 -1.075210 -1.697464 H 0.203611 0.172485 -2.866545 H -1.091800 -0.786570 -2.162099 C -1.436533 1.319430 -0.459540 C -1.487909 2.312652 0.552236 H -0.577304 2.619404 1.049127 C -2.672878 2.905164 0.929174 H -2.666273 3.655885 1.712244 C -3.871837 2.553309 0.319334 H -4.801410 3.020295 0.621914 C -3.853410 1.593696 -0.687472 H -4.776282 1.310159 -1.181673 C -2.674416 0.993921 -1.070270 H -2.705817 0.258078 -1.863040 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.419283 1.318878 -1.582012 1 C 6.0000 0 12.011 2.044183 2.049042 -0.453309 2 H 1.0000 0 1.008 1.911718 2.685860 1.500883 3 H 1.0000 0 1.008 2.925643 3.592734 -1.528265 4 H 1.0000 0 1.008 3.374440 0.473430 -0.532417 5 C 6.0000 0 12.011 -0.275182 -0.563139 -3.658260 6 H 1.0000 0 1.008 1.105208 -2.031853 -3.207743 7 H 1.0000 0 1.008 0.384770 0.325949 -5.416984 8 H 1.0000 0 1.008 -2.063204 -1.486402 -4.085775 9 C 6.0000 0 12.011 -2.714655 2.493362 -0.868405 10 C 6.0000 0 12.011 -2.811740 4.370280 1.043574 11 H 1.0000 0 1.008 -1.090946 4.949956 1.982563 12 C 6.0000 0 12.011 -5.051007 5.489964 1.755885 13 H 1.0000 0 1.008 -5.038526 6.908622 3.235673 14 C 6.0000 0 12.011 -7.316712 4.825054 0.603453 15 H 1.0000 0 1.008 -9.073349 5.707530 1.175248 16 C 6.0000 0 12.011 -7.281889 3.011650 -1.299135 17 H 1.0000 0 1.008 -9.025866 2.475841 -2.233038 18 C 6.0000 0 12.011 -5.053914 1.878238 -2.022517 19 H 1.0000 0 1.008 -5.113253 0.487696 -3.520635 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485072820053 0.00000000 0.00000000 H 2 1 0 1.089893039772 113.92856763 0.00000000 H 2 1 3 1.099299740344 110.95825741 239.47215402 H 2 1 3 1.092003292077 110.59692597 122.25202525 C 1 2 3 1.484863905409 115.27877251 206.52052879 H 6 1 2 1.092922946268 110.48023075 41.05039087 H 6 1 2 1.099762515511 110.82678901 283.79494113 H 6 1 2 1.088640529696 114.21373640 162.87952271 C 1 2 3 1.415722532886 122.11639407 31.56438170 C 10 1 2 1.418739022308 121.91285635 357.41664103 H 11 10 1 1.081757340539 119.71015419 0.66232265 C 11 10 1 1.377426752618 121.83346095 180.76779585 H 13 11 10 1.084815428491 119.33924550 179.60656322 C 13 11 10 1.390399794535 120.86019926 359.58782898 H 15 13 11 1.083390625247 120.55094754 179.80571900 C 15 13 11 1.390990440493 118.72613763 359.65474800 H 17 15 13 1.084583829160 119.92639803 180.47449725 C 17 15 13 1.377058704752 120.86535159 0.44401712 H 19 17 15 1.082097501963 118.35875393 180.45613979 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.806380918830 0.00000000 0.00000000 H 2 1 0 2.059599360437 113.92856763 0.00000000 H 2 1 3 2.077375448341 110.95825741 239.47215402 H 2 1 3 2.063587159366 110.59692597 122.25202525 C 1 2 3 2.805986127368 115.27877251 206.52052879 H 6 1 2 2.065325053925 110.48023075 41.05039087 H 6 1 2 2.078249966668 110.82678901 283.79494113 H 6 1 2 2.057232459413 114.21373640 162.87952271 C 1 2 3 2.675327868776 122.11639407 31.56438170 C 10 1 2 2.681028207669 121.91285635 357.41664103 H 11 10 1 2.044225116977 119.71015419 0.66232265 C 11 10 1 2.602959331985 121.83346095 180.76779585 H 13 11 10 2.050004065700 119.33924550 179.60656322 C 13 11 10 2.627474828332 120.86019926 359.58782898 H 15 13 11 2.047311577775 120.55094754 179.80571900 C 15 13 11 2.628590987435 118.72613763 359.65474800 H 17 15 13 2.049566406393 119.92639803 180.47449725 C 17 15 13 2.602263822313 120.86535159 0.44401712 H 19 17 15 2.044867928910 118.35875393 180.45613979 ************************************************************ * 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 ... 8.305e-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) ... 21651 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21651 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 ... 100.20 (70.07%) Average number of basis functions per batch ... 247.09 (71.62%) Average number of large shells per batch ... 79.40 (79.24%) Average number of large basis fcns per batch ... 193.49 (78.31%) Maximum spatial batch extension ... 17.92, 18.67, 16.81 au Average spatial batch extension ... 0.34, 0.35, 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) ... 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 ... 102.28 (71.52%) Average number of basis functions per batch ... 252.94 (73.32%) Average number of large shells per batch ... 82.28 (80.45%) Average number of large basis fcns per batch ... 201.50 (79.66%) Maximum spatial batch extension ... 6.59, 8.10, 9.30 au Average spatial batch extension ... 0.34, 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 ... 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 ... 102.41 (71.61%) Average number of basis functions per batch ... 253.32 (73.43%) Average number of large shells per batch ... 81.95 (80.03%) Average number of large basis fcns per batch ... 200.77 (79.26%) Maximum spatial batch extension ... 20.95, 21.57, 16.31 au Average spatial batch extension ... 0.48, 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) ... 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 ... 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 ... 247.33 (71.69%) Average number of large shells per batch ... 79.68 (79.38%) Average number of large basis fcns per batch ... 193.83 (78.37%) Maximum spatial batch extension ... 17.08, 17.84, 16.41 au Average spatial batch extension ... 0.36, 0.38, 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 = 0.326 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 ... 610 GEPOL Volume ... 1128.7901 GEPOL Surface-area ... 619.4420 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 -348.8658616712 0.000000000000 0.00053202 0.00001479 0.0040322 0.005957469 1 -348.8661543053 -0.000292634052 0.00180305 0.00002848 0.0036311 0.005380888 2 -348.8666361628 -0.000481857512 0.00290306 0.00004531 0.0029048 0.004307680 3 -348.8671877665 -0.000551603746 0.00441777 0.00006834 0.0017431 0.002585000 *** 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 -348.86749940 -0.0003116344 0.000039 0.000039 0.000055 0.000001 *** Restarting incremental Fock matrix formation *** 5 -348.86749940 -0.0000000041 0.000017 0.000064 0.000067 0.000001 6 -348.86749940 0.0000000079 0.000023 0.000038 0.000012 0.000000 7 -348.86749942 -0.0000000223 0.000004 0.000019 0.000008 0.000000 8 -348.86749941 0.0000000066 0.000005 0.000012 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84213 ( 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 ... 84213 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4211 Average number of shells per batch ... 95.50 (66.79%) Average number of basis functions per batch ... 234.02 (67.83%) Average number of large shells per batch ... 74.47 (77.97%) Average number of large basis fcns per batch ... 179.88 (76.87%) Maximum spatial batch extension ... 14.27, 15.15, 17.69 au Average spatial batch extension ... 0.23, 0.23, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000545556 Integrated number of electrons ... 64.999999782 Previous integrated no of electrons ... 64.997422555 Old exchange energy = -5.875168853 Eh New exchange energy = -5.875190724 Eh Exchange energy change after final integration = -0.000021871 Eh Total energy after final integration = -348.868066836 Eh Final COS-X integration done in = 4.267 sec Total Energy : -348.86806684 Eh -9493.18272 eV Last Energy change ... 3.8688e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765028 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015028 Total SCF time: 0 days 0 hours 0 min 32 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868066835721 ------------------------- -------------------- ************************************************************ * 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 : -0.000123822 0.001195212 0.000323502 2 C : -0.000694766 -0.000756981 0.000954920 3 H : 0.000041518 0.000185488 0.000145834 4 H : 0.000177287 -0.000279974 -0.000202708 5 H : 0.000212489 0.000217205 -0.000212568 6 C : 0.000178956 -0.000030146 0.000079128 7 H : -0.000160503 -0.000012725 -0.000086806 8 H : -0.000260553 -0.000031364 -0.000180076 9 H : -0.000307440 -0.000211312 0.000002633 10 C : 0.000491249 -0.000520774 -0.000463615 11 C : -0.000298530 0.000085363 -0.000092336 12 H : -0.000044505 -0.000026570 0.000122054 13 C : -0.000029296 -0.000010766 -0.000030891 14 H : -0.000103791 -0.000042790 0.000052792 15 C : -0.000091907 0.000158192 0.000126801 16 H : -0.000045473 0.000031826 0.000010660 17 C : -0.000050810 -0.000184653 -0.000191645 18 H : -0.000038762 0.000076348 -0.000054868 19 C : -0.000187464 0.000065180 0.000379720 20 H : 0.000022431 -0.000065462 -0.000228213 Difference to translation invariance: : -0.0013136896 -0.0001587009 0.0004543198 Norm of the cartesian gradient ... 0.0023279401 RMS gradient ... 0.0003005358 MAX gradient ... 0.0011952120 ------- TIMINGS ------- Total SCF gradient time ... 8.534 sec One electron gradient .... 0.087 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.789 sec ( 9.2%) COSX gradient .... 4.265 sec ( 50.0%) XC gradient .... 2.300 sec ( 27.0%) 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 .... -348.868066836 Eh Current gradient norm .... 0.002327940 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 .... 0.998264813 Lowest eigenvalues of augmented Hessian: -0.000028340 0.003923695 0.005942459 0.014676521 0.017355318 Length of the computed step .... 0.058986676 The final length of the internal step .... 0.058986676 Converting the step to cartesian space: Initial RMS(Int)= 0.0061166334 Transforming coordinates: Iter 0: RMS(Cart)= 0.0168737095 RMS(Int)= 0.0061111040 Iter 1: RMS(Cart)= 0.0001441288 RMS(Int)= 0.0001022069 Iter 2: RMS(Cart)= 0.0000030783 RMS(Int)= 0.0000017909 Iter 3: RMS(Cart)= 0.0000000726 RMS(Int)= 0.0000000558 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000485676 0.0000050000 NO RMS gradient 0.0001996894 0.0001000000 NO MAX gradient 0.0010192100 0.0003000000 NO RMS step 0.0061166334 0.0020000000 NO MAX step 0.0234515060 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.19 Max(Dihed) 1.34 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) 1.4851 0.000076 0.0008 1.4859 2. B(H 2,C 1) 1.0899 0.000142 -0.0001 1.0898 3. B(H 3,C 1) 1.0993 0.000064 -0.0001 1.0992 4. B(H 4,C 1) 1.0920 -0.000002 0.0001 1.0921 5. B(C 5,C 0) 1.4849 0.000372 -0.0007 1.4842 6. B(H 6,C 5) 1.0929 -0.000090 0.0002 1.0932 7. B(H 7,C 5) 1.0998 0.000105 -0.0002 1.0996 8. B(H 8,C 5) 1.0886 0.000310 -0.0005 1.0882 9. B(C 9,C 0) 1.4157 -0.000619 0.0008 1.4165 10. B(C 10,C 9) 1.4187 0.000060 -0.0003 1.4185 11. B(H 11,C 10) 1.0818 0.000062 -0.0000 1.0817 12. B(C 12,C 10) 1.3774 -0.000007 0.0001 1.3775 13. B(H 13,C 12) 1.0848 0.000001 -0.0000 1.0848 14. B(C 14,C 12) 1.3904 -0.000027 0.0001 1.3905 15. B(H 15,C 14) 1.0834 -0.000004 -0.0000 1.0834 16. B(C 16,C 14) 1.3910 0.000174 -0.0001 1.3909 17. B(H 17,C 16) 1.0846 -0.000013 0.0000 1.0846 18. B(C 18,C 16) 1.3771 -0.000052 0.0001 1.3771 19. B(C 18,C 9) 1.4182 0.000012 -0.0003 1.4179 20. B(H 19,C 18) 1.0821 0.000217 -0.0003 1.0818 21. A(C 5,C 0,C 9) 122.40 -0.001019 0.18 122.58 22. A(C 1,C 0,C 9) 122.12 0.000729 -0.19 121.92 23. A(C 1,C 0,C 5) 115.28 0.000299 -0.05 115.22 24. A(H 3,C 1,H 4) 105.90 -0.000424 0.07 105.98 25. A(H 2,C 1,H 3) 106.77 -0.000002 -0.02 106.74 26. A(H 2,C 1,H 4) 108.30 -0.000012 -0.02 108.27 27. A(C 0,C 1,H 4) 110.60 0.000256 -0.03 110.57 28. A(C 0,C 1,H 3) 110.96 -0.000202 0.05 111.01 29. A(C 0,C 1,H 2) 113.93 0.000325 -0.05 113.88 30. A(H 7,C 5,H 8) 106.99 -0.000135 0.08 107.07 31. A(H 6,C 5,H 8) 107.88 -0.000102 0.05 107.93 32. A(C 0,C 5,H 8) 114.21 -0.000109 0.02 114.23 33. A(H 6,C 5,H 7) 106.06 -0.000031 -0.04 106.01 34. A(C 0,C 5,H 7) 110.83 0.000195 -0.04 110.78 35. A(C 0,C 5,H 6) 110.48 0.000171 -0.05 110.43 36. A(C 10,C 9,C 18) 115.86 -0.000095 0.04 115.90 37. A(C 0,C 9,C 18) 122.23 -0.000295 0.02 122.25 38. A(C 0,C 9,C 10) 121.91 0.000391 -0.06 121.85 39. A(H 11,C 10,C 12) 118.46 -0.000048 0.01 118.46 40. A(C 9,C 10,C 12) 121.83 0.000037 -0.01 121.83 41. A(C 9,C 10,H 11) 119.71 0.000011 0.00 119.71 42. A(H 13,C 12,C 14) 119.80 -0.000043 0.01 119.82 43. A(C 10,C 12,C 14) 120.86 0.000039 -0.02 120.84 44. A(C 10,C 12,H 13) 119.34 0.000004 0.00 119.34 45. A(H 15,C 14,C 16) 120.72 0.000056 -0.01 120.71 46. A(C 12,C 14,C 16) 118.73 -0.000042 0.01 118.74 47. A(C 12,C 14,H 15) 120.55 -0.000014 0.00 120.55 48. A(H 17,C 16,C 18) 119.21 0.000030 -0.01 119.20 49. A(C 14,C 16,C 18) 120.87 -0.000052 0.00 120.87 50. A(C 14,C 16,H 17) 119.93 0.000022 0.00 119.93 51. A(C 9,C 18,C 16) 121.85 0.000114 -0.03 121.82 52. A(C 16,C 18,H 19) 118.36 0.000016 0.00 118.36 53. A(C 9,C 18,H 19) 119.80 -0.000130 0.02 119.82 54. D(H 4,C 1,C 0,C 9) 153.82 0.000216 -0.00 153.82 55. D(H 4,C 1,C 0,C 5) -31.23 0.000273 -0.11 -31.34 56. D(H 2,C 1,C 0,C 9) 31.56 -0.000197 0.08 31.65 57. D(H 2,C 1,C 0,C 5) -153.48 -0.000141 -0.03 -153.51 58. D(H 3,C 1,C 0,C 5) 85.99 -0.000217 0.00 85.99 59. D(H 3,C 1,C 0,C 9) -88.96 -0.000274 0.11 -88.85 60. D(H 6,C 5,C 0,C 1) 41.05 -0.000101 1.22 42.27 61. D(H 8,C 5,C 0,C 1) 162.88 -0.000182 1.26 164.14 62. D(H 8,C 5,C 0,C 9) -22.18 -0.000027 1.02 -21.16 63. D(H 7,C 5,C 0,C 1) -76.21 -0.000289 1.34 -74.86 64. D(H 7,C 5,C 0,C 9) 98.74 -0.000135 1.11 99.84 65. D(H 6,C 5,C 0,C 9) -144.01 0.000054 0.98 -143.03 66. D(C 18,C 9,C 0,C 1) 177.15 0.000089 0.67 177.82 67. D(C 10,C 9,C 0,C 5) -177.18 -0.000091 1.04 -176.14 68. D(C 10,C 9,C 0,C 1) -2.58 0.000044 0.82 -1.76 69. D(C 18,C 9,C 0,C 5) 2.56 -0.000047 0.89 3.45 70. D(C 12,C 10,C 9,C 18) 1.02 0.000011 -0.01 1.00 71. D(C 12,C 10,C 9,C 0) -179.23 0.000053 -0.17 -179.40 72. D(H 11,C 10,C 9,C 18) -179.09 -0.000042 0.10 -178.99 73. D(H 11,C 10,C 9,C 0) 0.66 -0.000001 -0.06 0.60 74. D(C 14,C 12,C 10,H 11) 179.69 0.000029 -0.06 179.63 75. D(C 14,C 12,C 10,C 9) -0.41 -0.000023 0.05 -0.36 76. D(H 13,C 12,C 10,H 11) -0.29 0.000009 -0.02 -0.31 77. D(H 13,C 12,C 10,C 9) 179.61 -0.000044 0.09 179.70 78. D(C 16,C 14,C 12,H 13) 179.64 0.000029 -0.07 179.57 79. D(C 16,C 14,C 12,C 10) -0.35 0.000008 -0.02 -0.37 80. D(H 15,C 14,C 12,H 13) -0.21 0.000025 -0.05 -0.27 81. D(H 15,C 14,C 12,C 10) 179.81 0.000004 -0.01 179.80 82. D(C 18,C 16,C 14,C 12) 0.44 0.000018 -0.04 0.41 83. D(H 17,C 16,C 14,H 15) 0.32 0.000031 -0.06 0.26 84. D(H 17,C 16,C 14,C 12) -179.53 0.000026 -0.05 -179.57 85. D(C 18,C 16,C 14,H 15) -179.71 0.000022 -0.05 -179.76 86. D(H 19,C 18,C 16,H 17) 0.43 0.000019 -0.03 0.40 87. D(C 9,C 18,C 16,H 17) -179.82 -0.000038 0.08 -179.74 88. D(C 9,C 18,C 16,C 14) 0.21 -0.000029 0.07 0.28 89. D(H 19,C 18,C 9,C 10) 178.84 -0.000042 0.06 178.90 90. D(H 19,C 18,C 9,C 0) -0.91 -0.000086 0.21 -0.70 91. D(H 19,C 18,C 16,C 14) -179.54 0.000027 -0.04 -179.58 92. D(C 16,C 18,C 9,C 10) -0.92 0.000015 -0.05 -0.96 93. D(C 16,C 18,C 9,C 0) 179.33 -0.000029 0.10 179.44 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.223818 0.694936 -0.838672 C 1.078018 1.079794 -0.234549 H 1.003369 1.409411 0.801481 H 1.545178 1.901651 -0.795471 H 1.782818 0.246757 -0.278948 C -0.141448 -0.291882 -1.944231 H 0.575121 -1.080259 -1.699297 H 0.231789 0.182259 -2.863420 H -1.089324 -0.765705 -2.191515 C -1.438937 1.316200 -0.459063 C -1.486364 2.316065 0.545985 H -0.573667 2.627344 1.036068 C -2.669973 2.911169 0.923301 H -2.660302 3.668259 1.700148 C -3.871210 2.554206 0.320707 H -4.799856 3.022971 0.623372 C -3.856405 1.587426 -0.679193 H -4.781235 1.299322 -1.167068 C -2.678547 0.985910 -1.063073 H -2.712876 0.244106 -1.849785 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.422955 1.313238 -1.584860 1 C 6.0000 0 12.011 2.037159 2.040516 -0.443233 2 H 1.0000 0 1.008 1.896093 2.663401 1.514579 3 H 1.0000 0 1.008 2.919963 3.593600 -1.503223 4 H 1.0000 0 1.008 3.369038 0.466302 -0.527134 5 C 6.0000 0 12.011 -0.267298 -0.551577 -3.674065 6 H 1.0000 0 1.008 1.086822 -2.041393 -3.211205 7 H 1.0000 0 1.008 0.438017 0.344420 -5.411080 8 H 1.0000 0 1.008 -2.058524 -1.446972 -4.141363 9 C 6.0000 0 12.011 -2.719198 2.487258 -0.867503 10 C 6.0000 0 12.011 -2.808821 4.376728 1.031762 11 H 1.0000 0 1.008 -1.084074 4.964960 1.957884 12 C 6.0000 0 12.011 -5.045518 5.501313 1.744787 13 H 1.0000 0 1.008 -5.027242 6.932004 3.212815 14 C 6.0000 0 12.011 -7.315527 4.826750 0.606048 15 H 1.0000 0 1.008 -9.070413 5.712587 1.178003 16 C 6.0000 0 12.011 -7.287549 2.999800 -1.283489 17 H 1.0000 0 1.008 -9.035225 2.455363 -2.205438 18 C 6.0000 0 12.011 -5.061721 1.863100 -2.008916 19 H 1.0000 0 1.008 -5.126593 0.461294 -3.495586 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485886541697 0.00000000 0.00000000 H 2 1 0 1.089760004372 113.88198799 0.00000000 H 2 1 3 1.099236259961 111.00981297 239.49893100 H 2 1 3 1.092092471141 110.56859674 122.17020841 C 1 2 3 1.484202286044 115.24169468 206.46222387 H 6 1 2 1.093161616067 110.42522303 42.25145173 H 6 1 2 1.099555986522 110.78305422 285.11539073 H 6 1 2 1.088175479757 114.23232862 164.11464155 C 1 2 3 1.416540615085 121.93816725 31.67770409 C 10 1 2 1.418484595737 121.85034151 358.25210625 H 11 10 1 1.081707461526 119.71217945 0.60836933 C 11 10 1 1.377479076697 121.82564289 180.60361123 H 13 11 10 1.084789867009 119.34157300 179.69987240 C 13 11 10 1.390508032817 120.84288026 359.63584968 H 15 13 11 1.083388174220 120.55391212 179.79922729 C 15 13 11 1.390928897214 118.73565423 359.63333550 H 17 15 13 1.084590163325 119.92865398 180.42627352 C 17 15 13 1.377146749514 120.86926096 0.40682997 H 19 17 15 1.081834978856 118.36365572 180.42110983 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.807918629887 0.00000000 0.00000000 H 2 1 0 2.059347959964 113.88198799 0.00000000 H 2 1 3 2.077255487801 111.00981297 239.49893100 H 2 1 3 2.063755683374 110.56859674 122.17020841 C 1 2 3 2.804735847963 115.24169468 206.46222387 H 6 1 2 2.065776074481 110.42522303 42.25145173 H 6 1 2 2.077859683440 110.78305422 285.11539073 H 6 1 2 2.056353642388 114.23232862 164.11464155 C 1 2 3 2.676873820086 121.93816725 31.67770409 C 10 1 2 2.680547411130 121.85034151 358.25210625 H 11 10 1 2.044130859304 119.71217945 0.60836933 C 11 10 1 2.603058210164 121.82564289 180.60361123 H 13 11 10 2.049955761499 119.34157300 179.69987240 C 13 11 10 2.627679369042 120.84288026 359.63584968 H 15 13 11 2.047306946004 120.55391212 179.79922729 C 15 13 11 2.628474687492 118.73565423 359.63333550 H 17 15 13 2.049578376228 119.92865398 180.42627352 C 17 15 13 2.602430202801 120.86926096 0.40682997 H 19 17 15 2.044371832134 118.36365572 180.42110983 ************************************************************ * 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 ... 8.297e-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) ... 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 ... 100.07 (69.98%) Average number of basis functions per batch ... 246.69 (71.50%) Average number of large shells per batch ... 79.49 (79.44%) Average number of large basis fcns per batch ... 194.24 (78.74%) Maximum spatial batch extension ... 17.91, 18.69, 16.79 au Average spatial batch extension ... 0.36, 0.39, 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) ... 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 ... 102.50 (71.68%) Average number of basis functions per batch ... 254.39 (73.74%) Average number of large shells per batch ... 82.50 (80.49%) Average number of large basis fcns per batch ... 202.06 (79.43%) Maximum spatial batch extension ... 8.21, 7.52, 9.32 au Average spatial batch extension ... 0.37, 0.38, 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 ... 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 ... 101.77 (71.17%) Average number of basis functions per batch ... 251.50 (72.90%) Average number of large shells per batch ... 81.68 (80.26%) Average number of large basis fcns per batch ... 199.95 (79.50%) Maximum spatial batch extension ... 20.94, 21.57, 15.58 au Average spatial batch extension ... 0.48, 0.50, 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) ... 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 ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 100.46 (70.25%) Average number of basis functions per batch ... 247.54 (71.75%) Average number of large shells per batch ... 79.79 (79.43%) Average number of large basis fcns per batch ... 194.10 (78.41%) Maximum spatial batch extension ... 17.08, 17.85, 16.40 au Average spatial batch extension ... 0.36, 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) 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 ... 616 GEPOL Volume ... 1129.9674 GEPOL Surface-area ... 619.8922 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 -348.8671867486 0.000000000000 0.00025911 0.00000674 0.0013262 0.002367939 1 -348.8672337962 -0.000047047619 0.00050461 0.00001280 0.0012018 0.002139324 2 -348.8673111676 -0.000077371422 0.00080974 0.00002041 0.0009611 0.001711849 3 -348.8673995153 -0.000088347704 0.00121140 0.00003060 0.0005760 0.001027041 *** 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 -348.86744928 -0.0000497627 0.000010 0.000010 0.000013 0.000000 *** Restarting incremental Fock matrix formation *** 5 -348.86744928 0.0000000009 0.000007 0.000037 0.000008 0.000000 6 -348.86744927 0.0000000045 0.000014 0.000020 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84214 ( 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 ... 84214 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 ... 95.33 (66.66%) Average number of basis functions per batch ... 233.76 (67.76%) Average number of large shells per batch ... 74.36 (78.00%) Average number of large basis fcns per batch ... 179.72 (76.88%) Maximum spatial batch extension ... 14.27, 15.15, 17.53 au Average spatial batch extension ... 0.23, 0.23, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000611975 Integrated number of electrons ... 65.000006664 Previous integrated no of electrons ... 64.997043122 Old exchange energy = -5.875174355 Eh New exchange energy = -5.875197020 Eh Exchange energy change after final integration = -0.000022665 Eh Total energy after final integration = -348.868083915 Eh Final COS-X integration done in = 4.211 sec Total Energy : -348.86808392 Eh -9493.18319 eV Last Energy change ... -2.0976e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3323e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765020 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015020 Total SCF time: 0 days 0 hours 0 min 28 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868083915097 ------------------------- -------------------- ************************************************************ * 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 : -0.000227786 0.000224299 -0.000249054 2 C : -0.000437102 -0.000489614 0.001088284 3 H : 0.000054298 0.000225419 0.000048660 4 H : 0.000153591 -0.000206504 -0.000125519 5 H : 0.000179506 0.000136706 -0.000143635 6 C : 0.000131305 0.000170517 -0.000184413 7 H : -0.000102372 0.000035046 -0.000005069 8 H : -0.000224567 -0.000083022 -0.000119581 9 H : -0.000190122 -0.000119220 0.000159171 10 C : -0.000051897 -0.000172620 0.000085031 11 C : -0.000156798 0.000065463 -0.000242899 12 H : -0.000039214 -0.000036609 0.000102639 13 C : 0.000069127 0.000056401 0.000075649 14 H : -0.000083341 -0.000041013 0.000034685 15 C : -0.000152679 0.000088146 0.000047962 16 H : -0.000046922 0.000030848 -0.000003781 17 C : -0.000086677 -0.000098546 -0.000135127 18 H : -0.000041579 0.000051826 -0.000045753 19 C : -0.000063112 -0.000089322 0.000170670 20 H : 0.000020525 0.000085786 -0.000116496 Difference to translation invariance: : -0.0012958167 -0.0001660154 0.0004414249 Norm of the cartesian gradient ... 0.0015918240 RMS gradient ... 0.0002055036 MAX gradient ... 0.0010882845 ------- TIMINGS ------- Total SCF gradient time ... 8.483 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.794 sec ( 9.4%) COSX gradient .... 4.270 sec ( 50.3%) XC gradient .... 2.311 sec ( 27.2%) CPCM gradient .... 0.457 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.445 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 .... -348.868083915 Eh Current gradient norm .... 0.001591824 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 .... 0.962896597 Lowest eigenvalues of augmented Hessian: -0.000098532 0.001131864 0.006602637 0.012177690 0.018949953 Length of the computed step .... 0.280269560 The final length of the internal step .... 0.280269560 Converting the step to cartesian space: Initial RMS(Int)= 0.0290625995 Transforming coordinates: Iter 0: RMS(Cart)= 0.0690356652 RMS(Int)= 0.9175803556 Iter 1: RMS(Cart)= 0.0031182932 RMS(Int)= 0.0023412427 Iter 2: RMS(Cart)= 0.0003481845 RMS(Int)= 0.0002115554 Iter 3: RMS(Cart)= 0.0000402416 RMS(Int)= 0.0000308112 Iter 4: RMS(Cart)= 0.0000046862 RMS(Int)= 0.0000029423 Iter 5: RMS(Cart)= 0.0000005415 RMS(Int)= 0.0000004119 Iter 6: RMS(Cart)= 0.0000000635 RMS(Int)= 0.0000000412 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000170794 0.0000050000 NO RMS gradient 0.0001304693 0.0001000000 NO MAX gradient 0.0004921984 0.0003000000 NO RMS step 0.0290625995 0.0020000000 NO MAX step 0.1109660475 0.0040000000 NO ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.75 Max(Dihed) 6.36 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) 1.4859 0.000422 0.0028 1.4887 2. B(H 2,C 1) 1.0898 0.000064 -0.0002 1.0896 3. B(H 3,C 1) 1.0992 0.000065 -0.0003 1.0990 4. B(H 4,C 1) 1.0921 0.000035 0.0003 1.0924 5. B(C 5,C 0) 1.4842 0.000154 -0.0021 1.4821 6. B(H 6,C 5) 1.0932 -0.000068 0.0011 1.0942 7. B(H 7,C 5) 1.0996 0.000039 -0.0007 1.0988 8. B(H 8,C 5) 1.0882 0.000128 -0.0015 1.0867 9. B(C 9,C 0) 1.4165 -0.000132 0.0011 1.4177 10. B(C 10,C 9) 1.4185 -0.000077 -0.0006 1.4179 11. B(H 11,C 10) 1.0817 0.000052 -0.0002 1.0815 12. B(C 12,C 10) 1.3775 -0.000021 0.0002 1.3777 13. B(H 13,C 12) 1.0848 -0.000012 -0.0001 1.0847 14. B(C 14,C 12) 1.3905 0.000102 0.0001 1.3906 15. B(H 15,C 14) 1.0834 -0.000006 0.0000 1.0834 16. B(C 16,C 14) 1.3909 0.000153 -0.0003 1.3907 17. B(H 17,C 16) 1.0846 -0.000007 0.0000 1.0846 18. B(C 18,C 16) 1.3771 -0.000005 0.0002 1.3774 19. B(C 18,C 9) 1.4179 -0.000067 -0.0008 1.4172 20. B(H 19,C 18) 1.0818 0.000032 -0.0005 1.0813 21. A(C 5,C 0,C 9) 122.60 -0.000492 0.75 123.35 22. A(C 1,C 0,C 9) 121.94 0.000130 -0.51 121.42 23. A(C 1,C 0,C 5) 115.24 0.000367 -0.19 115.05 24. A(H 3,C 1,H 4) 105.98 -0.000346 0.25 106.23 25. A(H 2,C 1,H 3) 106.74 -0.000085 -0.15 106.60 26. A(H 2,C 1,H 4) 108.27 -0.000010 -0.16 108.12 27. A(C 0,C 1,H 4) 110.57 0.000218 -0.05 110.52 28. A(C 0,C 1,H 3) 111.01 -0.000143 0.32 111.33 29. A(C 0,C 1,H 2) 113.88 0.000312 -0.19 113.69 30. A(H 7,C 5,H 8) 107.07 -0.000046 0.30 107.37 31. A(H 6,C 5,H 8) 107.93 0.000001 0.18 108.11 32. A(C 0,C 5,H 8) 114.23 -0.000227 0.16 114.39 33. A(H 6,C 5,H 7) 106.01 -0.000018 -0.24 105.77 34. A(C 0,C 5,H 7) 110.78 0.000279 -0.22 110.57 35. A(C 0,C 5,H 6) 110.43 0.000018 -0.18 110.24 36. A(C 10,C 9,C 18) 115.90 0.000036 0.10 116.00 37. A(C 0,C 9,C 18) 122.25 -0.000180 0.10 122.35 38. A(C 0,C 9,C 10) 121.85 0.000144 -0.20 121.65 39. A(H 11,C 10,C 12) 118.46 -0.000025 -0.01 118.46 40. A(C 9,C 10,C 12) 121.83 0.000026 -0.02 121.81 41. A(C 9,C 10,H 11) 119.71 -0.000001 0.03 119.74 42. A(H 13,C 12,C 14) 119.82 0.000001 0.05 119.86 43. A(C 10,C 12,C 14) 120.84 -0.000022 -0.05 120.79 44. A(C 10,C 12,H 13) 119.34 0.000021 0.01 119.35 45. A(H 15,C 14,C 16) 120.71 0.000031 -0.04 120.67 46. A(C 12,C 14,C 16) 118.74 -0.000025 0.03 118.77 47. A(C 12,C 14,H 15) 120.55 -0.000006 0.01 120.57 48. A(H 17,C 16,C 18) 119.20 0.000018 -0.02 119.18 49. A(C 14,C 16,C 18) 120.87 -0.000052 0.02 120.89 50. A(C 14,C 16,H 17) 119.93 0.000034 0.00 119.93 51. A(C 9,C 18,C 16) 121.82 0.000035 -0.08 121.74 52. A(C 16,C 18,H 19) 118.36 0.000044 -0.02 118.35 53. A(C 9,C 18,H 19) 119.82 -0.000080 0.09 119.91 54. D(H 4,C 1,C 0,C 9) 153.85 0.000163 -0.19 153.66 55. D(H 4,C 1,C 0,C 5) -31.37 0.000195 -0.26 -31.63 56. D(H 2,C 1,C 0,C 9) 31.68 -0.000214 0.19 31.87 57. D(H 2,C 1,C 0,C 5) -153.54 -0.000183 0.12 -153.42 58. D(H 3,C 1,C 0,C 5) 85.96 -0.000187 0.21 86.17 59. D(H 3,C 1,C 0,C 9) -88.82 -0.000218 0.28 -88.55 60. D(H 6,C 5,C 0,C 1) 42.25 -0.000054 5.81 48.06 61. D(H 8,C 5,C 0,C 1) 164.11 -0.000203 6.00 170.12 62. D(H 8,C 5,C 0,C 9) -21.14 -0.000135 5.97 -15.17 63. D(H 7,C 5,C 0,C 1) -74.88 -0.000215 6.36 -68.53 64. D(H 7,C 5,C 0,C 9) 99.86 -0.000147 6.33 106.19 65. D(H 6,C 5,C 0,C 9) -143.00 0.000014 5.78 -137.23 66. D(C 18,C 9,C 0,C 1) 177.83 0.000042 2.88 180.71 67. D(C 10,C 9,C 0,C 5) -176.15 -0.000006 3.00 -173.15 68. D(C 10,C 9,C 0,C 1) -1.75 0.000075 2.87 1.12 69. D(C 18,C 9,C 0,C 5) 3.43 -0.000040 3.00 6.43 70. D(C 12,C 10,C 9,C 18) 1.00 0.000043 -0.37 0.63 71. D(C 12,C 10,C 9,C 0) -179.40 0.000010 -0.32 -179.72 72. D(H 11,C 10,C 9,C 18) -178.99 -0.000008 0.13 -178.86 73. D(H 11,C 10,C 9,C 0) 0.61 -0.000041 0.18 0.79 74. D(C 14,C 12,C 10,H 11) 179.63 0.000018 -0.18 179.45 75. D(C 14,C 12,C 10,C 9) -0.36 -0.000033 0.31 -0.05 76. D(H 13,C 12,C 10,H 11) -0.30 0.000007 -0.05 -0.36 77. D(H 13,C 12,C 10,C 9) 179.70 -0.000043 0.44 180.14 78. D(C 16,C 14,C 12,H 13) 179.57 0.000009 -0.14 179.42 79. D(C 16,C 14,C 12,C 10) -0.37 -0.000001 -0.01 -0.38 80. D(H 15,C 14,C 12,H 13) -0.27 0.000019 -0.20 -0.46 81. D(H 15,C 14,C 12,C 10) 179.80 0.000009 -0.07 179.73 82. D(C 18,C 16,C 14,C 12) 0.41 0.000023 -0.22 0.18 83. D(H 17,C 16,C 14,H 15) 0.26 0.000024 -0.25 0.01 84. D(H 17,C 16,C 14,C 12) -179.57 0.000034 -0.30 -179.88 85. D(C 18,C 16,C 14,H 15) -179.76 0.000013 -0.17 -179.93 86. D(H 19,C 18,C 16,H 17) 0.40 0.000043 -0.29 0.11 87. D(C 9,C 18,C 16,H 17) -179.74 -0.000023 0.25 -179.49 88. D(C 9,C 18,C 16,C 14) 0.28 -0.000012 0.17 0.45 89. D(H 19,C 18,C 9,C 10) 178.90 -0.000087 0.67 179.57 90. D(H 19,C 18,C 9,C 0) -0.70 -0.000056 0.65 -0.05 91. D(H 19,C 18,C 16,C 14) -179.58 0.000054 -0.37 -179.95 92. D(C 16,C 18,C 9,C 10) -0.96 -0.000021 0.13 -0.83 93. D(C 16,C 18,C 9,C 0) 179.44 0.000011 0.11 179.55 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.230425 0.692004 -0.849749 C 1.065555 1.066252 -0.220005 H 0.974114 1.370257 0.822277 H 1.540863 1.903123 -0.750557 H 1.770425 0.233192 -0.270270 C -0.127308 -0.269250 -1.973115 H 0.509480 -1.113424 -1.691631 H 0.362680 0.198941 -2.838050 H -1.080290 -0.664274 -2.314677 C -1.445764 1.311299 -0.463491 C -1.481149 2.330525 0.521514 H -0.561771 2.659134 0.986666 C -2.661003 2.930814 0.903198 H -2.641582 3.708420 1.659244 C -3.869904 2.554020 0.328378 H -4.796087 3.025505 0.634354 C -3.866951 1.563130 -0.647378 H -4.798796 1.256019 -1.109641 C -2.692295 0.959682 -1.038760 H -2.737462 0.194571 -1.801526 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.435440 1.307698 -1.605793 1 C 6.0000 0 12.011 2.013608 2.014923 -0.415749 2 H 1.0000 0 1.008 1.840809 2.589411 1.553878 3 H 1.0000 0 1.008 2.911809 3.596382 -1.418348 4 H 1.0000 0 1.008 3.345619 0.440670 -0.510737 5 C 6.0000 0 12.011 -0.240578 -0.508809 -3.728648 6 H 1.0000 0 1.008 0.962777 -2.104066 -3.196720 7 H 1.0000 0 1.008 0.685366 0.375945 -5.363138 8 H 1.0000 0 1.008 -2.041453 -1.255296 -4.374106 9 C 6.0000 0 12.011 -2.732098 2.477996 -0.875870 10 C 6.0000 0 12.011 -2.798966 4.404054 0.985518 11 H 1.0000 0 1.008 -1.061593 5.025034 1.864529 12 C 6.0000 0 12.011 -5.028567 5.538435 1.706797 13 H 1.0000 0 1.008 -4.991866 7.007898 3.135518 14 C 6.0000 0 12.011 -7.313059 4.826399 0.620544 15 H 1.0000 0 1.008 -9.063291 5.717376 1.198756 16 C 6.0000 0 12.011 -7.307479 2.953888 -1.223368 17 H 1.0000 0 1.008 -9.068410 2.373532 -2.096918 18 C 6.0000 0 12.011 -5.087700 1.813535 -1.962971 19 H 1.0000 0 1.008 -5.173053 0.367685 -3.404390 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.488691977818 0.00000000 0.00000000 H 2 1 0 1.089555746690 113.68740811 0.00000000 H 2 1 3 1.098980334759 111.32932009 239.59120320 H 2 1 3 1.092408049523 110.52048380 121.78698272 C 1 2 3 1.482091115013 115.03117972 206.60342740 H 6 1 2 1.094240085277 110.23489558 48.09398142 H 6 1 2 1.098819753105 110.56700388 291.50450647 H 6 1 2 1.086684239597 114.39286256 170.15495735 C 1 2 3 1.417664204726 121.41492570 31.84551976 C 10 1 2 1.417852639365 121.64822531 1.13371439 H 11 10 1 1.081484160122 119.73625626 0.77666889 C 11 10 1 1.377709973509 121.80654354 180.26457870 H 13 11 10 1.084737190801 119.34775302 180.14654685 C 13 11 10 1.390623491231 120.79064846 359.95061985 H 15 13 11 1.083390205787 120.56527341 179.73349719 C 15 13 11 1.390673077536 118.76655605 359.62209172 H 17 15 13 1.084591318775 119.93252003 180.11879456 C 17 15 13 1.377369614054 120.88741906 0.18266580 H 19 17 15 1.081317387535 118.34751082 180.04830862 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.813220135842 0.00000000 0.00000000 H 2 1 0 2.058961968884 113.68740811 0.00000000 H 2 1 3 2.076771859259 111.32932009 239.59120320 H 2 1 3 2.064352040089 110.52048380 121.78698272 C 1 2 3 2.800746312892 115.03117972 206.60342740 H 6 1 2 2.067814085932 110.23489558 48.09398142 H 6 1 2 2.076468403912 110.56700388 291.50450647 H 6 1 2 2.053535606887 114.39286256 170.15495735 C 1 2 3 2.678997096796 121.41492570 31.84551976 C 10 1 2 2.679353186658 121.64822531 1.13371439 H 11 10 1 2.043708880804 119.73625626 0.77666889 C 11 10 1 2.603494541904 121.80654354 180.26457870 H 13 11 10 2.049856217894 119.34775302 180.14654685 C 13 11 10 2.627897553824 120.79064846 359.95061985 H 15 13 11 2.047310785110 120.56527341 179.73349719 C 15 13 11 2.627991258361 118.76655605 359.62209172 H 17 15 13 2.049580559714 119.93252003 180.11879456 C 17 15 13 2.602851355747 120.88741906 0.18266580 H 19 17 15 2.043393726288 118.34751082 180.04830862 ************************************************************ * 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 ... 8.277e-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) ... 21646 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21646 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 ... 100.24 (70.10%) Average number of basis functions per batch ... 247.58 (71.76%) Average number of large shells per batch ... 79.51 (79.32%) Average number of large basis fcns per batch ... 193.91 (78.32%) Maximum spatial batch extension ... 20.19, 18.74, 16.74 au Average spatial batch extension ... 0.38, 0.39, 0.37 au Time for grid setup = 0.083 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 ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.56 (71.72%) Average number of basis functions per batch ... 254.67 (73.82%) Average number of large shells per batch ... 82.11 (80.07%) Average number of large basis fcns per batch ... 201.11 (78.97%) Maximum spatial batch extension ... 11.04, 13.80, 13.75 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) ... 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 ... 168 Average number of points per batch ... 60 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 ... 253.27 (73.41%) Average number of large shells per batch ... 82.41 (80.29%) Average number of large basis fcns per batch ... 201.95 (79.74%) Maximum spatial batch extension ... 8.73, 12.59, 14.31 au Average spatial batch extension ... 0.32, 0.35, 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 0.0 sec Total number of grid points ... 18880 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 ... 100.50 (70.28%) Average number of basis functions per batch ... 247.90 (71.86%) Average number of large shells per batch ... 79.48 (79.08%) Average number of large basis fcns per batch ... 193.43 (78.03%) Maximum spatial batch extension ... 19.35, 17.90, 16.34 au Average spatial batch extension ... 0.38, 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) Time for X-Grid setup = 0.304 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 ... 622 GEPOL Volume ... 1129.4937 GEPOL Surface-area ... 619.9232 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 -348.8627324740 0.000000000000 0.00154777 0.00003824 0.0060758 0.009754810 1 -348.8635487486 -0.000816274697 0.00245464 0.00005890 0.0055041 0.008813482 2 -348.8648872958 -0.001338547156 0.00390090 0.00009464 0.0044015 0.007055786 3 -348.8664180828 -0.001530786984 0.00574814 0.00014419 0.0026405 0.004234877 *** 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 -348.86728108 -0.0008629951 0.000051 0.000051 0.000148 0.000002 *** Restarting incremental Fock matrix formation *** 5 -348.86728116 -0.0000000779 0.000016 0.000071 0.000183 0.000002 6 -348.86728114 0.0000000157 0.000028 0.000051 0.000016 0.000000 7 -348.86728117 -0.0000000333 0.000007 0.000028 0.000023 0.000000 8 -348.86728117 0.0000000011 0.000010 0.000015 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84196 ( 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 ... 84196 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.71 (66.93%) Average number of basis functions per batch ... 234.69 (68.03%) Average number of large shells per batch ... 74.54 (77.88%) Average number of large basis fcns per batch ... 180.02 (76.71%) Maximum spatial batch extension ... 16.92, 17.11, 14.83 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 ... -0.000811085 Integrated number of electrons ... 65.000063072 Previous integrated no of electrons ... 64.995779625 Old exchange energy = -5.875232149 Eh New exchange energy = -5.875255268 Eh Exchange energy change after final integration = -0.000023119 Eh Total energy after final integration = -348.868115378 Eh Final COS-X integration done in = 4.228 sec Total Energy : -348.86811538 Eh -9493.18404 eV Last Energy change ... -1.1411e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765019 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015019 Total SCF time: 0 days 0 hours 0 min 32 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868115377838 ------------------------- -------------------- ************************************************************ * 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 : -0.001430643 -0.002476929 -0.001807020 2 C : 0.000347207 0.000271656 0.001111906 3 H : 0.000165829 0.000376863 -0.000183190 4 H : 0.000192596 0.000073197 0.000298427 5 H : 0.000101450 -0.000080658 0.000187064 6 C : 0.000028847 0.000651020 -0.000783471 7 H : 0.000072210 0.000276528 0.000253263 8 H : -0.000062552 -0.000204872 -0.000014397 9 H : 0.000213380 0.000081929 0.000521725 10 C : -0.000902572 0.001006754 0.001036868 11 C : 0.000352633 -0.000341083 -0.000450771 12 H : -0.000127934 -0.000039230 0.000048867 13 C : 0.000195874 0.000231770 0.000331982 14 H : -0.000029280 0.000011068 -0.000039536 15 C : -0.000184578 -0.000132536 -0.000188379 16 H : -0.000060445 0.000011939 -0.000029760 17 C : -0.000209470 0.000197236 0.000083856 18 H : -0.000041213 -0.000013644 -0.000009001 19 C : 0.000403370 -0.000431553 -0.000200312 20 H : -0.000156356 0.000373524 0.000189139 Difference to translation invariance: : -0.0011316470 -0.0001570206 0.0003572607 Norm of the cartesian gradient ... 0.0043776524 RMS gradient ... 0.0005651525 MAX gradient ... 0.0024769287 ------- TIMINGS ------- Total SCF gradient time ... 8.466 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.141 sec ( 1.7%) RI-J Coulomb gradient .... 0.789 sec ( 9.3%) COSX gradient .... 4.265 sec ( 50.4%) XC gradient .... 2.254 sec ( 26.6%) CPCM gradient .... 0.456 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.2%) Potential .... 0.444 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 .... -348.868115378 Eh Current gradient norm .... 0.004377652 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 .... 0.981911308 Lowest eigenvalues of augmented Hessian: -0.000053812 0.000712359 0.006924840 0.012248418 0.018945370 Length of the computed step .... 0.192829479 The final length of the internal step .... 0.192829479 Converting the step to cartesian space: Initial RMS(Int)= 0.0199954855 Transforming coordinates: Iter 0: RMS(Cart)= 0.0367444535 RMS(Int)= 0.9211515360 Iter 1: RMS(Cart)= 0.0013170405 RMS(Int)= 0.0010175989 Iter 2: RMS(Cart)= 0.0001005244 RMS(Int)= 0.0000613534 Iter 3: RMS(Cart)= 0.0000077160 RMS(Int)= 0.0000059549 Iter 4: RMS(Cart)= 0.0000005934 RMS(Int)= 0.0000003679 Iter 5: RMS(Cart)= 0.0000000455 RMS(Int)= 0.0000000350 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000314627 0.0000050000 NO RMS gradient 0.0003716066 0.0001000000 NO MAX gradient 0.0018621895 0.0003000000 NO RMS step 0.0199954855 0.0020000000 NO MAX step 0.0836662898 0.0040000000 NO ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.22 Max(Dihed) 4.79 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 0.001647 0.0006 1.4893 2. B(H 2,C 1) 1.0896 -0.000119 0.0001 1.0897 3. B(H 3,C 1) 1.0990 0.000073 -0.0001 1.0988 4. B(H 4,C 1) 1.0924 0.000130 0.0001 1.0926 5. B(C 5,C 0) 1.4821 -0.000442 -0.0007 1.4814 6. B(H 6,C 5) 1.0942 -0.000087 0.0008 1.0951 7. B(H 7,C 5) 1.0988 -0.000055 -0.0005 1.0983 8. B(H 8,C 5) 1.0867 -0.000432 -0.0004 1.0863 9. B(C 9,C 0) 1.4177 0.000690 0.0003 1.4180 10. B(C 10,C 9) 1.4179 -0.000450 -0.0001 1.4177 11. B(H 11,C 10) 1.0815 -0.000059 0.0000 1.0815 12. B(C 12,C 10) 1.3777 -0.000002 0.0001 1.3778 13. B(H 13,C 12) 1.0847 -0.000029 -0.0000 1.0847 14. B(C 14,C 12) 1.3906 0.000282 -0.0001 1.3905 15. B(H 15,C 14) 1.0834 -0.000002 0.0000 1.0834 16. B(C 16,C 14) 1.3907 -0.000030 -0.0001 1.3906 17. B(H 17,C 16) 1.0846 0.000002 -0.0000 1.0846 18. B(C 18,C 16) 1.3774 0.000156 0.0000 1.3774 19. B(C 18,C 9) 1.4172 -0.000255 -0.0003 1.4169 20. B(H 19,C 18) 1.0813 -0.000384 0.0000 1.0813 21. A(C 5,C 0,C 9) 123.33 0.001511 0.20 123.53 22. A(C 1,C 0,C 9) 121.41 -0.001862 -0.07 121.34 23. A(C 1,C 0,C 5) 115.03 0.000344 -0.13 114.90 24. A(H 3,C 1,H 4) 106.23 -0.000185 0.12 106.35 25. A(H 2,C 1,H 3) 106.60 -0.000506 -0.07 106.52 26. A(H 2,C 1,H 4) 108.12 -0.000121 -0.13 107.98 27. A(C 0,C 1,H 4) 110.52 0.000183 0.01 110.53 28. A(C 0,C 1,H 3) 111.33 0.000320 0.22 111.55 29. A(C 0,C 1,H 2) 113.69 0.000251 -0.13 113.56 30. A(H 7,C 5,H 8) 107.37 0.000138 0.15 107.51 31. A(H 6,C 5,H 8) 108.11 0.000293 0.07 108.18 32. A(C 0,C 5,H 8) 114.39 -0.000316 0.11 114.50 33. A(H 6,C 5,H 7) 105.77 0.000005 -0.14 105.62 34. A(C 0,C 5,H 7) 110.57 0.000470 -0.16 110.40 35. A(C 0,C 5,H 6) 110.23 -0.000552 -0.03 110.21 36. A(C 10,C 9,C 18) 116.00 0.000286 0.04 116.04 37. A(C 0,C 9,C 18) 122.35 0.000496 -0.01 122.33 38. A(C 0,C 9,C 10) 121.65 -0.000782 -0.02 121.62 39. A(H 11,C 10,C 12) 118.46 -0.000063 -0.00 118.45 40. A(C 9,C 10,C 12) 121.81 0.000052 -0.02 121.79 41. A(C 9,C 10,H 11) 119.74 0.000012 0.02 119.76 42. A(H 13,C 12,C 14) 119.86 0.000107 0.01 119.88 43. A(C 10,C 12,C 14) 120.79 -0.000184 -0.01 120.78 44. A(C 10,C 12,H 13) 119.35 0.000077 -0.00 119.35 45. A(H 15,C 14,C 16) 120.67 -0.000042 -0.02 120.65 46. A(C 12,C 14,C 16) 118.77 0.000023 0.02 118.78 47. A(C 12,C 14,H 15) 120.57 0.000019 0.00 120.57 48. A(H 17,C 16,C 18) 119.18 -0.000030 -0.00 119.18 49. A(C 14,C 16,C 18) 120.89 -0.000008 0.00 120.89 50. A(C 14,C 16,H 17) 119.93 0.000038 0.00 119.93 51. A(C 9,C 18,C 16) 121.74 -0.000169 -0.02 121.72 52. A(C 16,C 18,H 19) 118.35 -0.000048 -0.00 118.34 53. A(C 9,C 18,H 19) 119.91 0.000217 0.03 119.94 54. D(H 4,C 1,C 0,C 9) 153.63 -0.000107 -0.27 153.37 55. D(H 4,C 1,C 0,C 5) -31.61 -0.000100 0.02 -31.59 56. D(H 2,C 1,C 0,C 9) 31.85 -0.000265 -0.02 31.83 57. D(H 2,C 1,C 0,C 5) -153.40 -0.000258 0.27 -153.13 58. D(H 3,C 1,C 0,C 5) 86.19 -0.000013 0.29 86.49 59. D(H 3,C 1,C 0,C 9) -88.56 -0.000020 0.01 -88.56 60. D(H 6,C 5,C 0,C 1) 48.09 0.000027 4.08 52.17 61. D(H 8,C 5,C 0,C 1) 170.15 -0.000239 4.22 174.37 62. D(H 8,C 5,C 0,C 9) -15.20 -0.000432 4.64 -10.56 63. D(H 7,C 5,C 0,C 1) -68.50 0.000072 4.37 -64.12 64. D(H 7,C 5,C 0,C 9) 106.15 -0.000121 4.79 110.94 65. D(H 6,C 5,C 0,C 9) -137.26 -0.000166 4.50 -132.76 66. D(C 18,C 9,C 0,C 1) -179.26 0.000017 0.95 -178.31 67. D(C 10,C 9,C 0,C 5) -173.18 0.000160 0.66 -172.52 68. D(C 10,C 9,C 0,C 1) 1.13 0.000085 1.01 2.14 69. D(C 18,C 9,C 0,C 5) 6.42 0.000092 0.60 7.02 70. D(C 12,C 10,C 9,C 18) 0.64 0.000013 -0.11 0.53 71. D(C 12,C 10,C 9,C 0) -179.74 -0.000049 -0.17 -179.91 72. D(H 11,C 10,C 9,C 18) -178.85 0.000020 0.11 -178.74 73. D(H 11,C 10,C 9,C 0) 0.78 -0.000043 0.04 0.82 74. D(C 14,C 12,C 10,H 11) 179.44 0.000003 -0.12 179.32 75. D(C 14,C 12,C 10,C 9) -0.05 0.000009 0.09 0.04 76. D(H 13,C 12,C 10,H 11) -0.36 0.000021 -0.07 -0.43 77. D(H 13,C 12,C 10,C 9) -179.85 0.000027 0.14 -179.72 78. D(C 16,C 14,C 12,H 13) 179.43 -0.000032 -0.04 179.39 79. D(C 16,C 14,C 12,C 10) -0.38 -0.000013 0.01 -0.37 80. D(H 15,C 14,C 12,H 13) -0.46 -0.000020 -0.05 -0.52 81. D(H 15,C 14,C 12,C 10) 179.73 -0.000001 -0.01 179.73 82. D(C 18,C 16,C 14,C 12) 0.18 -0.000003 -0.08 0.10 83. D(H 17,C 16,C 14,H 15) 0.01 -0.000009 -0.11 -0.10 84. D(H 17,C 16,C 14,C 12) -179.88 0.000002 -0.13 -180.01 85. D(C 18,C 16,C 14,H 15) -179.93 -0.000015 -0.06 -179.99 86. D(H 19,C 18,C 16,H 17) 0.11 0.000054 -0.20 -0.09 87. D(C 9,C 18,C 16,H 17) -179.49 0.000018 0.10 -179.39 88. D(C 9,C 18,C 16,C 14) 0.45 0.000023 0.06 0.50 89. D(H 19,C 18,C 9,C 10) 179.57 -0.000065 0.34 179.91 90. D(H 19,C 18,C 9,C 0) -0.05 0.000004 0.40 0.35 91. D(H 19,C 18,C 16,C 14) -179.95 0.000060 -0.25 -180.20 92. D(C 16,C 18,C 9,C 10) -0.83 -0.000029 0.04 -0.80 93. D(C 16,C 18,C 9,C 0) 179.54 0.000039 0.10 179.64 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.231647 0.695657 -0.855986 C 1.063740 1.065322 -0.220955 H 0.968218 1.360474 0.823635 H 1.542426 1.906697 -0.740941 H 1.767662 0.231375 -0.272869 C -0.124105 -0.261438 -1.981625 H 0.450734 -1.141912 -1.675791 H 0.439012 0.185607 -2.811929 H -1.077266 -0.599954 -2.377766 C -1.447487 1.311560 -0.464832 C -1.480289 2.336576 0.514059 H -0.559130 2.672984 0.970045 C -2.659967 2.936007 0.898093 H -2.638588 3.719798 1.647652 C -3.870700 2.550930 0.332904 H -4.796791 3.021494 0.640574 C -3.870227 1.552729 -0.635267 H -4.803953 1.237788 -1.088361 C -2.695788 0.951057 -1.030050 H -2.743522 0.177189 -1.783811 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.437750 1.314602 -1.617580 1 C 6.0000 0 12.011 2.010178 2.013167 -0.417544 2 H 1.0000 0 1.008 1.829666 2.570923 1.556445 3 H 1.0000 0 1.008 2.914763 3.603135 -1.400175 4 H 1.0000 0 1.008 3.340398 0.437235 -0.515648 5 C 6.0000 0 12.011 -0.234525 -0.494046 -3.744729 6 H 1.0000 0 1.008 0.851764 -2.157901 -3.166786 7 H 1.0000 0 1.008 0.829612 0.350747 -5.313776 8 H 1.0000 0 1.008 -2.035737 -1.133749 -4.493326 9 C 6.0000 0 12.011 -2.735355 2.478489 -0.878405 10 C 6.0000 0 12.011 -2.797340 4.415489 0.971431 11 H 1.0000 0 1.008 -1.056602 5.051208 1.833119 12 C 6.0000 0 12.011 -5.026610 5.548249 1.697150 13 H 1.0000 0 1.008 -4.986209 7.029399 3.113612 14 C 6.0000 0 12.011 -7.314563 4.820560 0.629097 15 H 1.0000 0 1.008 -9.064621 5.709795 1.210510 16 C 6.0000 0 12.011 -7.313669 2.934233 -1.200480 17 H 1.0000 0 1.008 -9.078156 2.339080 -2.056704 18 C 6.0000 0 12.011 -5.094302 1.797237 -1.946512 19 H 1.0000 0 1.008 -5.184505 0.334839 -3.370914 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.489277353822 0.00000000 0.00000000 H 2 1 0 1.089682252041 113.56200563 0.00000000 H 2 1 3 1.098834339593 111.54269945 239.61833533 H 2 1 3 1.092551419084 110.52921996 121.53445928 C 1 2 3 1.481438396717 114.91123517 206.90425319 H 6 1 2 1.095084400144 110.20303462 52.21003820 H 6 1 2 1.098341950754 110.40547162 295.91446966 H 6 1 2 1.086294212870 114.50163702 174.41396502 C 1 2 3 1.417958088911 121.35799143 31.79527009 C 10 1 2 1.417731206203 121.62439302 2.15189622 H 11 10 1 1.081492665648 119.75587593 0.82157324 C 11 10 1 1.377839532971 121.78930752 180.09601275 H 13 11 10 1.084722604562 119.34598154 180.28238831 C 13 11 10 1.390538139744 120.77750966 0.03914696 H 15 13 11 1.083390593458 120.56840868 179.72696490 C 15 13 11 1.390597005583 118.78156610 359.63216156 H 17 15 13 1.084586266374 119.93399084 179.99078030 C 17 15 13 1.377377789187 120.89084227 0.10062839 H 19 17 15 1.081344221010 118.34415125 179.80429295 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.814326336174 0.00000000 0.00000000 H 2 1 0 2.059201029353 113.56200563 0.00000000 H 2 1 3 2.076495968379 111.54269945 239.61833533 H 2 1 3 2.064622969295 110.52921996 121.53445928 C 1 2 3 2.799512854070 114.91123517 206.90425319 H 6 1 2 2.069409609801 110.20303462 52.21003820 H 6 1 2 2.075565488321 110.40547162 295.91446966 H 6 1 2 2.052798563188 114.50163702 174.41396502 C 1 2 3 2.679552457420 121.35799143 31.79527009 C 10 1 2 2.679123711238 121.62439302 2.15189622 H 11 10 1 2.043724953919 119.75587593 0.82157324 C 11 10 1 2.603739373805 121.78930752 180.09601275 H 13 11 10 2.049828653896 119.34598154 180.28238831 C 13 11 10 2.627736262889 120.77750966 0.03914696 H 15 13 11 2.047311517702 120.56840868 179.72696490 C 15 13 11 2.627847503203 118.78156610 359.63216156 H 17 15 13 2.049571012060 119.93399084 179.99078030 C 17 15 13 2.602866804509 120.89084227 0.10062839 H 19 17 15 2.043444434207 118.34415125 179.80429295 ************************************************************ * 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 ... 8.292e-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) ... 21644 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21644 Total number of batches ... 346 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 99.80 (69.79%) Average number of basis functions per batch ... 246.02 (71.31%) Average number of large shells per batch ... 79.38 (79.54%) Average number of large basis fcns per batch ... 193.47 (78.64%) Maximum spatial batch extension ... 17.97, 18.75, 16.72 au Average spatial batch extension ... 0.37, 0.40, 0.37 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) ... 8019 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8019 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 ... 102.61 (71.76%) Average number of basis functions per batch ... 254.83 (73.86%) Average number of large shells per batch ... 82.00 (79.91%) Average number of large basis fcns per batch ... 200.78 (78.79%) Maximum spatial batch extension ... 11.04, 13.79, 13.75 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) ... 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 ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 102.91 (71.96%) Average number of basis functions per batch ... 253.91 (73.60%) Average number of large shells per batch ... 82.64 (80.30%) Average number of large basis fcns per batch ... 202.55 (79.77%) Maximum spatial batch extension ... 10.38, 18.41, 14.34 au Average spatial batch extension ... 0.33, 0.39, 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) ... 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 0.0 sec Total number of grid points ... 18886 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 ... 100.50 (70.28%) Average number of basis functions per batch ... 247.90 (71.86%) Average number of large shells per batch ... 79.60 (79.20%) Average number of large basis fcns per batch ... 193.75 (78.16%) Maximum spatial batch extension ... 19.36, 17.91, 16.32 au Average spatial batch extension ... 0.38, 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) 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 ... 626 GEPOL Volume ... 1129.6026 GEPOL Surface-area ... 619.6462 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 -348.8659144820 0.000000000000 0.00089351 0.00002235 0.0031060 0.005298993 1 -348.8661623722 -0.000247890187 0.00146201 0.00003900 0.0028129 0.004789579 2 -348.8665693151 -0.000406942864 0.00237977 0.00006268 0.0022512 0.003832599 3 -348.8670333891 -0.000464074044 0.00360202 0.00009419 0.0013489 0.002299405 *** 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 -348.86729460 -0.0002612072 0.000017 0.000017 0.000011 0.000000 *** Restarting incremental Fock matrix formation *** 5 -348.86729461 -0.0000000169 0.000006 0.000036 0.000012 0.000000 6 -348.86729461 0.0000000079 0.000010 0.000025 0.000006 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) ... 84190 ( 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 ... 84190 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.60 (66.86%) Average number of basis functions per batch ... 234.56 (67.99%) Average number of large shells per batch ... 74.49 (77.92%) Average number of large basis fcns per batch ... 180.24 (76.84%) Maximum spatial batch extension ... 14.80, 17.10, 14.85 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 ... -0.000830803 Integrated number of electrons ... 65.000082906 Previous integrated no of electrons ... 64.995286734 Old exchange energy = -5.875234924 Eh New exchange energy = -5.875257050 Eh Exchange energy change after final integration = -0.000022126 Eh Total energy after final integration = -348.868147545 Eh Final COS-X integration done in = 4.267 sec Total Energy : -348.86814755 Eh -9493.18492 eV Last Energy change ... -1.0600e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765030 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015030 Total SCF time: 0 days 0 hours 0 min 27 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868147545398 ------------------------- -------------------- ************************************************************ * 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 : -0.001607372 -0.003202684 -0.002041466 2 C : 0.000606992 0.000455567 0.000553928 3 H : 0.000198116 0.000379074 -0.000196124 4 H : 0.000284927 0.000212691 0.000565220 5 H : 0.000065347 -0.000146129 0.000406611 6 C : -0.000051675 0.000683112 -0.000829086 7 H : 0.000217474 0.000337064 0.000317547 8 H : -0.000071239 -0.000201504 0.000018655 9 H : 0.000174436 0.000177971 0.000480497 10 C : -0.001311574 0.001211438 0.001418725 11 C : 0.000469078 -0.000477769 -0.000472626 12 H : -0.000170866 0.000034360 0.000030854 13 C : 0.000100817 0.000271024 0.000379571 14 H : -0.000013016 0.000023435 -0.000058517 15 C : -0.000107719 -0.000197678 -0.000228154 16 H : -0.000064616 0.000008068 -0.000046453 17 C : -0.000232319 0.000289768 0.000142196 18 H : -0.000038511 -0.000042015 0.000012567 19 C : 0.000638962 -0.000305616 -0.000366880 20 H : -0.000171545 0.000304361 0.000209624 Difference to translation invariance: : -0.0010843008 -0.0001854614 0.0002966881 Norm of the cartesian gradient ... 0.0052645362 RMS gradient ... 0.0006796487 MAX gradient ... 0.0032026843 ------- TIMINGS ------- Total SCF gradient time ... 8.480 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.784 sec ( 9.3%) COSX gradient .... 4.292 sec ( 50.6%) XC gradient .... 2.318 sec ( 27.3%) CPCM gradient .... 0.460 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.2%) Potential .... 0.447 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 93 Current Energy .... -348.868147545 Eh Current gradient norm .... 0.005264536 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 .... 0.796445086 Lowest eigenvalues of augmented Hessian: -0.000264900 0.000307401 0.005718989 0.013593930 0.021050810 Length of the computed step .... 0.759262467 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000265 iter: 1 x= -0.000419 g= 3150.895373 f(x)= 0.486479 iter: 2 x= -0.000599 g= 1091.759129 f(x)= 0.195660 iter: 3 x= -0.000752 g= 448.531925 f(x)= 0.068880 iter: 4 x= -0.000823 g= 247.262037 f(x)= 0.017490 iter: 5 x= -0.000833 g= 194.746092 f(x)= 0.001956 iter: 6 x= -0.000833 g= 188.537877 f(x)= 0.000031 iter: 7 x= -0.000833 g= 188.437158 f(x)= 0.000000 iter: 8 x= -0.000833 g= 188.437131 f(x)= 0.000000 The output lambda is .... -0.000833 (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)= 0.0511225916 RMS(Int)= 1.1215517394 Iter 1: RMS(Cart)= 0.0029060567 RMS(Int)= 0.0022261857 Iter 2: RMS(Cart)= 0.0003289133 RMS(Int)= 0.0002033303 Iter 3: RMS(Cart)= 0.0000376139 RMS(Int)= 0.0000285543 Iter 4: RMS(Cart)= 0.0000042906 RMS(Int)= 0.0000027219 Iter 5: RMS(Cart)= 0.0000004896 RMS(Int)= 0.0000003657 Iter 6: RMS(Cart)= 0.0000000559 RMS(Int)= 0.0000000366 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000321676 0.0000050000 NO RMS gradient 0.0004244898 0.0001000000 NO MAX gradient 0.0020215539 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1325696626 0.0040000000 NO ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.31 Max(Dihed) 7.60 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4893 0.001982 -0.0013 1.4880 2. B(H 2,C 1) 1.0897 -0.000133 0.0004 1.0901 3. B(H 3,C 1) 1.0988 0.000096 -0.0003 1.0985 4. B(H 4,C 1) 1.0926 0.000142 0.0000 1.0926 5. B(C 5,C 0) 1.4814 -0.000587 -0.0001 1.4813 6. B(H 6,C 5) 1.0951 -0.000051 0.0014 1.0965 7. B(H 7,C 5) 1.0983 -0.000087 -0.0007 1.0977 8. B(H 8,C 5) 1.0863 -0.000434 0.0000 1.0863 9. B(C 9,C 0) 1.4180 0.001025 -0.0006 1.4173 10. B(C 10,C 9) 1.4177 -0.000468 0.0003 1.4181 11. B(H 11,C 10) 1.0815 -0.000082 0.0002 1.0816 12. B(C 12,C 10) 1.3778 0.000060 0.0001 1.3779 13. B(H 13,C 12) 1.0847 -0.000030 0.0000 1.0847 14. B(C 14,C 12) 1.3905 0.000247 -0.0003 1.3902 15. B(H 15,C 14) 1.0834 -0.000001 0.0000 1.0834 16. B(C 16,C 14) 1.3906 -0.000105 -0.0001 1.3905 17. B(H 17,C 16) 1.0846 0.000001 0.0000 1.0846 18. B(C 18,C 16) 1.3774 0.000174 -0.0002 1.3772 19. B(C 18,C 9) 1.4169 -0.000415 0.0002 1.4171 20. B(H 19,C 18) 1.0813 -0.000351 0.0004 1.0817 21. A(C 5,C 0,C 9) 123.54 0.001628 0.02 123.55 22. A(C 1,C 0,C 9) 121.36 -0.002022 0.28 121.63 23. A(C 1,C 0,C 5) 114.91 0.000382 -0.19 114.72 24. A(H 3,C 1,H 4) 106.34 -0.000170 0.18 106.52 25. A(H 2,C 1,H 3) 106.52 -0.000718 -0.00 106.52 26. A(H 2,C 1,H 4) 107.99 -0.000235 -0.17 107.81 27. A(C 0,C 1,H 4) 110.53 0.000222 -0.01 110.52 28. A(C 0,C 1,H 3) 111.54 0.000700 0.23 111.77 29. A(C 0,C 1,H 2) 113.56 0.000130 -0.21 113.35 30. A(H 7,C 5,H 8) 107.52 0.000135 0.16 107.68 31. A(H 6,C 5,H 8) 108.17 0.000450 0.02 108.19 32. A(C 0,C 5,H 8) 114.50 -0.000310 0.20 114.71 33. A(H 6,C 5,H 7) 105.62 0.000011 -0.19 105.43 34. A(C 0,C 5,H 7) 110.41 0.000426 -0.31 110.10 35. A(C 0,C 5,H 6) 110.20 -0.000668 0.08 110.29 36. A(C 10,C 9,C 18) 116.04 0.000354 0.01 116.05 37. A(C 0,C 9,C 18) 122.33 0.000301 -0.07 122.27 38. A(C 0,C 9,C 10) 121.62 -0.000655 0.06 121.68 39. A(H 11,C 10,C 12) 118.45 -0.000111 0.01 118.46 40. A(C 9,C 10,C 12) 121.79 0.000011 -0.03 121.76 41. A(C 9,C 10,H 11) 119.76 0.000099 0.01 119.77 42. A(H 13,C 12,C 14) 119.88 0.000135 -0.00 119.88 43. A(C 10,C 12,C 14) 120.78 -0.000222 0.02 120.79 44. A(C 10,C 12,H 13) 119.35 0.000087 -0.02 119.33 45. A(H 15,C 14,C 16) 120.65 -0.000073 -0.01 120.64 46. A(C 12,C 14,C 16) 118.78 0.000050 0.01 118.79 47. A(C 12,C 14,H 15) 120.57 0.000022 0.00 120.57 48. A(H 17,C 16,C 18) 119.18 -0.000043 0.00 119.18 49. A(C 14,C 16,C 18) 120.89 0.000003 0.00 120.89 50. A(C 14,C 16,H 17) 119.93 0.000040 -0.01 119.93 51. A(C 9,C 18,C 16) 121.72 -0.000197 -0.01 121.71 52. A(C 16,C 18,H 19) 118.34 -0.000040 0.00 118.35 53. A(C 9,C 18,H 19) 119.94 0.000237 0.00 119.94 54. D(H 4,C 1,C 0,C 9) 153.33 -0.000250 -0.61 152.72 55. D(H 4,C 1,C 0,C 5) -31.56 -0.000306 0.31 -31.25 56. D(H 2,C 1,C 0,C 9) 31.80 -0.000201 -0.23 31.56 57. D(H 2,C 1,C 0,C 5) -153.10 -0.000257 0.69 -152.40 58. D(H 3,C 1,C 0,C 5) 86.52 0.000070 0.67 87.20 59. D(H 3,C 1,C 0,C 9) -88.59 0.000127 -0.25 -88.84 60. D(H 6,C 5,C 0,C 1) 52.21 -0.000008 6.27 58.48 61. D(H 8,C 5,C 0,C 1) 174.41 -0.000155 6.50 180.92 62. D(H 8,C 5,C 0,C 9) -10.60 -0.000416 7.47 -3.13 63. D(H 7,C 5,C 0,C 1) -64.09 0.000125 6.63 -57.46 64. D(H 7,C 5,C 0,C 9) 110.90 -0.000136 7.60 118.50 65. D(H 6,C 5,C 0,C 9) -132.80 -0.000269 7.23 -125.57 66. D(C 18,C 9,C 0,C 1) -178.31 -0.000040 0.26 -178.05 67. D(C 10,C 9,C 0,C 5) -172.53 0.000239 -0.78 -173.31 68. D(C 10,C 9,C 0,C 1) 2.15 0.000094 0.18 2.34 69. D(C 18,C 9,C 0,C 5) 7.02 0.000105 -0.71 6.31 70. D(C 12,C 10,C 9,C 18) 0.53 0.000025 -0.13 0.40 71. D(C 12,C 10,C 9,C 0) -179.90 -0.000101 -0.05 -179.95 72. D(H 11,C 10,C 9,C 18) -178.75 0.000079 0.03 -178.72 73. D(H 11,C 10,C 9,C 0) 0.82 -0.000047 0.11 0.93 74. D(C 14,C 12,C 10,H 11) 179.32 -0.000033 -0.13 179.20 75. D(C 14,C 12,C 10,C 9) 0.04 0.000018 0.03 0.07 76. D(H 13,C 12,C 10,H 11) -0.43 0.000002 -0.12 -0.56 77. D(H 13,C 12,C 10,C 9) -179.72 0.000053 0.03 -179.68 78. D(C 16,C 14,C 12,H 13) 179.39 -0.000059 0.06 179.45 79. D(C 16,C 14,C 12,C 10) -0.37 -0.000024 0.07 -0.30 80. D(H 15,C 14,C 12,H 13) -0.52 -0.000038 0.02 -0.50 81. D(H 15,C 14,C 12,C 10) 179.73 -0.000003 0.02 179.75 82. D(C 18,C 16,C 14,C 12) 0.10 -0.000013 -0.06 0.04 83. D(H 17,C 16,C 14,H 15) -0.10 -0.000033 -0.09 -0.19 84. D(H 17,C 16,C 14,C 12) 179.99 -0.000012 -0.13 179.86 85. D(C 18,C 16,C 14,H 15) -179.99 -0.000033 -0.02 -180.02 86. D(H 19,C 18,C 16,H 17) -0.09 0.000042 -0.35 -0.44 87. D(C 9,C 18,C 16,H 17) -179.39 0.000055 0.03 -179.36 88. D(C 9,C 18,C 16,C 14) 0.50 0.000055 -0.04 0.46 89. D(H 19,C 18,C 9,C 10) 179.91 -0.000046 0.52 180.43 90. D(H 19,C 18,C 9,C 0) 0.35 0.000085 0.44 0.79 91. D(H 19,C 18,C 16,C 14) 179.80 0.000043 -0.42 179.39 92. D(C 16,C 18,C 9,C 10) -0.80 -0.000061 0.13 -0.66 93. D(C 16,C 18,C 9,C 0) 179.64 0.000071 0.06 179.70 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.230099 0.707925 -0.864055 C 1.067736 1.074571 -0.235384 H 0.973720 1.367579 0.810344 H 1.548301 1.915609 -0.753528 H 1.767960 0.237388 -0.286262 C -0.125625 -0.259801 -1.980698 H 0.347722 -1.187200 -1.636968 H 0.537784 0.134866 -2.761083 H -1.071404 -0.515454 -2.449939 C -1.446590 1.317311 -0.467096 C -1.481543 2.340890 0.513711 H -0.560489 2.682959 0.966050 C -2.663409 2.933788 0.901453 H -2.643878 3.716939 1.651767 C -3.873477 2.543306 0.339375 H -4.801032 3.009144 0.649826 C -3.871130 1.545209 -0.628789 H -4.804931 1.224727 -1.077842 C -2.695111 0.949671 -1.027604 H -2.742175 0.170513 -1.776498 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.434823 1.337785 -1.632828 1 C 6.0000 0 12.011 2.017728 2.030645 -0.444812 2 H 1.0000 0 1.008 1.840064 2.584349 1.531328 3 H 1.0000 0 1.008 2.925864 3.619977 -1.423962 4 H 1.0000 0 1.008 3.340960 0.448598 -0.540957 5 C 6.0000 0 12.011 -0.237397 -0.490953 -3.742977 6 H 1.0000 0 1.008 0.657100 -2.243484 -3.093422 7 H 1.0000 0 1.008 1.016264 0.254859 -5.217692 8 H 1.0000 0 1.008 -2.024660 -0.974068 -4.629713 9 C 6.0000 0 12.011 -2.733659 2.489357 -0.882684 10 C 6.0000 0 12.011 -2.799711 4.423642 0.970773 11 H 1.0000 0 1.008 -1.059171 5.070058 1.825569 12 C 6.0000 0 12.011 -5.033114 5.544057 1.703500 13 H 1.0000 0 1.008 -4.996206 7.023997 3.121388 14 C 6.0000 0 12.011 -7.319810 4.806152 0.641327 15 H 1.0000 0 1.008 -9.072636 5.686459 1.227994 16 C 6.0000 0 12.011 -7.315376 2.920023 -1.188238 17 H 1.0000 0 1.008 -9.080003 2.314399 -2.036826 18 C 6.0000 0 12.011 -5.093021 1.794617 -1.941889 19 H 1.0000 0 1.008 -5.181960 0.322223 -3.357094 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.487961743682 0.00000000 0.00000000 H 2 1 0 1.090064430204 113.34878306 0.00000000 H 2 1 3 1.098526843227 111.77318489 239.60119957 H 2 1 3 1.092601200296 110.51847601 121.15257204 C 1 2 3 1.481317101580 114.70530412 207.59431501 H 6 1 2 1.096483700837 110.28460378 58.48156836 H 6 1 2 1.097667493175 110.10008537 302.54890395 H 6 1 2 1.086297950922 114.70609930 180.92342967 C 1 2 3 1.417314113269 121.62490373 31.56518891 C 10 1 2 1.418069367586 121.68311125 2.34524592 H 11 10 1 1.081647353493 119.77048125 0.92942609 C 11 10 1 1.377925711387 121.75928160 180.04393653 H 13 11 10 1.084747799668 119.33046730 180.31636729 C 13 11 10 1.390205385437 120.79342759 0.07079541 H 15 13 11 1.083394759193 120.56982342 179.75163812 C 15 13 11 1.390519420608 118.79330064 359.69995720 H 17 15 13 1.084592550121 119.92832789 179.85733232 C 17 15 13 1.377222692119 120.89382574 0.03675162 H 19 17 15 1.081731892781 118.34588588 179.38421325 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.811840193310 0.00000000 0.00000000 H 2 1 0 2.059923241415 113.34878306 0.00000000 H 2 1 3 2.075914884461 111.77318489 239.60119957 H 2 1 3 2.064717042152 110.51847601 121.15257204 C 1 2 3 2.799283639481 114.70530412 207.59431501 H 6 1 2 2.072053904891 110.28460378 58.48156836 H 6 1 2 2.074290948208 110.10008537 302.54890395 H 6 1 2 2.052805627082 114.70609930 180.92342967 C 1 2 3 2.678335519819 121.62490373 31.56518891 C 10 1 2 2.679762743640 121.68311125 2.34524592 H 11 10 1 2.044017271582 119.77048125 0.92942609 C 11 10 1 2.603902227411 121.75928160 180.04393653 H 13 11 10 2.049876265747 119.33046730 180.31636729 C 13 11 10 2.627107448379 120.79342759 0.07079541 H 15 13 11 2.047319389800 120.56982342 179.75163812 C 15 13 11 2.627700888849 118.79330064 359.69995720 H 17 15 13 2.049582886620 119.92832789 179.85733232 C 17 15 13 2.602573713526 120.89382574 0.03675162 H 19 17 15 2.044177027685 118.34588588 179.38421325 ************************************************************ * 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 ... 8.339e-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) ... 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 ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 100.27 (70.12%) Average number of basis functions per batch ... 247.20 (71.65%) Average number of large shells per batch ... 79.60 (79.39%) Average number of large basis fcns per batch ... 194.13 (78.53%) Maximum spatial batch extension ... 17.96, 18.73, 16.71 au Average spatial batch extension ... 0.35, 0.37, 0.35 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) ... 8024 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 8024 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 ... 102.22 (71.48%) Average number of basis functions per batch ... 253.78 (73.56%) Average number of large shells per batch ... 81.89 (80.11%) Average number of large basis fcns per batch ... 200.33 (78.94%) Maximum spatial batch extension ... 11.04, 13.78, 13.75 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) ... 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 ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 511 Average number of shells per batch ... 103.05 (72.06%) Average number of basis functions per batch ... 255.05 (73.93%) Average number of large shells per batch ... 83.14 (80.68%) Average number of large basis fcns per batch ... 203.95 (79.97%) Maximum spatial batch extension ... 10.38, 16.91, 14.32 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) ... 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 ... 303 Average number of points per batch ... 62 Average number of grid points per atom ... 944 Average number of shells per batch ... 101.92 (71.27%) Average number of basis functions per batch ... 252.03 (73.05%) Average number of large shells per batch ... 81.36 (79.82%) Average number of large basis fcns per batch ... 198.90 (78.92%) Maximum spatial batch extension ... 19.36, 17.89, 13.88 au Average spatial batch extension ... 0.33, 0.35, 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 = 0.319 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 ... 622 GEPOL Volume ... 1129.4060 GEPOL Surface-area ... 619.9284 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 -348.8647001998 0.000000000000 0.00159474 0.00003216 0.0054518 0.007365862 1 -348.8651825150 -0.000482315188 0.00233103 0.00005446 0.0049125 0.006657720 2 -348.8659731839 -0.000790668865 0.00388853 0.00008811 0.0039275 0.005329451 3 -348.8668758539 -0.000902670006 0.00590545 0.00013362 0.0023569 0.003198173 *** 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 -348.86738429 -0.0005084355 0.000024 0.000024 0.000014 0.000000 *** Restarting incremental Fock matrix formation *** 5 -348.86738431 -0.0000000162 0.000012 0.000051 0.000015 0.000000 6 -348.86738430 0.0000000016 0.000018 0.000031 0.000008 0.000000 7 -348.86738431 -0.0000000050 0.000003 0.000010 0.000003 0.000000 8 -348.86738430 0.0000000067 0.000003 0.000005 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84217 ( 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 ... 84217 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4211 Average number of shells per batch ... 95.44 (66.74%) Average number of basis functions per batch ... 234.17 (67.87%) Average number of large shells per batch ... 74.44 (78.00%) Average number of large basis fcns per batch ... 180.01 (76.87%) Maximum spatial batch extension ... 16.93, 17.07, 14.68 au Average spatial batch extension ... 0.24, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000848359 Integrated number of electrons ... 65.000173518 Previous integrated no of electrons ... 64.994586765 Old exchange energy = -5.875292683 Eh New exchange energy = -5.875311309 Eh Exchange energy change after final integration = -0.000018626 Eh Total energy after final integration = -348.868251293 Eh Final COS-X integration done in = 4.231 sec Total Energy : -348.86825129 Eh -9493.18774 eV Last Energy change ... -5.1168e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765089 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015089 Total SCF time: 0 days 0 hours 0 min 32 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868251292519 ------------------------- -------------------- ************************************************************ * 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 : -0.001012742 -0.002861453 -0.001051310 2 C : 0.000643718 0.000343963 -0.001074897 3 H : 0.000022673 0.000229315 -0.000092527 4 H : 0.000341543 0.000338467 0.000824396 5 H : -0.000081055 -0.000217368 0.000658277 6 C : -0.000474181 0.000540182 -0.000415017 7 H : 0.000388844 0.000175122 0.000273734 8 H : 0.000001372 -0.000060137 0.000067555 9 H : 0.000059526 0.000180374 0.000117092 10 C : -0.001381782 0.001036455 0.001224210 11 C : 0.000429429 -0.000565377 -0.000172815 12 H : -0.000156011 0.000158627 0.000014808 13 C : -0.000290124 0.000157326 0.000241984 14 H : -0.000006572 0.000026279 -0.000053098 15 C : 0.000155960 -0.000221831 -0.000185609 16 H : -0.000071132 0.000005034 -0.000062476 17 C : -0.000197460 0.000365454 0.000203623 18 H : -0.000043544 -0.000047803 0.000022629 19 C : 0.000781318 0.000161715 -0.000541795 20 H : -0.000204314 -0.000052317 0.000156188 Difference to translation invariance: : -0.0010945346 -0.0003079746 0.0001549533 Norm of the cartesian gradient ... 0.0045871377 RMS gradient ... 0.0005921969 MAX gradient ... 0.0028614531 ------- TIMINGS ------- Total SCF gradient time ... 8.532 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.797 sec ( 9.3%) COSX gradient .... 4.272 sec ( 50.1%) XC gradient .... 2.268 sec ( 26.6%) CPCM gradient .... 0.456 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.2%) 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 .... -348.868251293 Eh Current gradient norm .... 0.004587138 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 .... 0.948084096 Lowest eigenvalues of augmented Hessian: -0.000136317 0.000327592 0.003823497 0.013952458 0.020654607 Length of the computed step .... 0.335434090 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000136 iter: 1 x= -0.000183 g= 485.289001 f(x)= 0.022516 iter: 2 x= -0.000192 g= 356.125582 f(x)= 0.003204 iter: 3 x= -0.000192 g= 336.616080 f(x)= 0.000089 iter: 4 x= -0.000192 g= 336.065413 f(x)= 0.000000 iter: 5 x= -0.000192 g= 336.064958 f(x)= 0.000000 The output lambda is .... -0.000192 (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)= 0.0519830753 RMS(Int)= 0.6521476858 Iter 1: RMS(Cart)= 0.0027809609 RMS(Int)= 0.0020777345 Iter 2: RMS(Cart)= 0.0003008648 RMS(Int)= 0.0001852496 Iter 3: RMS(Cart)= 0.0000332938 RMS(Int)= 0.0000250998 Iter 4: RMS(Cart)= 0.0000036695 RMS(Int)= 0.0000023077 Iter 5: RMS(Cart)= 0.0000004046 RMS(Int)= 0.0000003004 Iter 6: RMS(Cart)= 0.0000000446 RMS(Int)= 0.0000000288 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001037471 0.0000050000 NO RMS gradient 0.0003330548 0.0001000000 NO MAX gradient 0.0013244399 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1349707854 0.0040000000 NO ........................................................ Max(Bonds) 0.0032 Max(Angles) 0.60 Max(Dihed) 7.73 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) 1.4880 0.001324 -0.0032 1.4848 2. B(H 2,C 1) 1.0901 -0.000050 0.0004 1.0905 3. B(H 3,C 1) 1.0985 0.000102 -0.0004 1.0981 4. B(H 4,C 1) 1.0926 0.000084 -0.0001 1.0925 5. B(C 5,C 0) 1.4813 -0.000596 0.0011 1.4824 6. B(H 6,C 5) 1.0965 0.000119 0.0011 1.0976 7. B(H 7,C 5) 1.0977 -0.000025 -0.0008 1.0969 8. B(H 8,C 5) 1.0863 -0.000201 0.0004 1.0867 9. B(C 9,C 0) 1.4173 0.001052 -0.0024 1.4149 10. B(C 10,C 9) 1.4181 -0.000226 0.0009 1.4190 11. B(H 11,C 10) 1.0816 -0.000033 0.0002 1.0818 12. B(C 12,C 10) 1.3779 0.000179 -0.0002 1.3777 13. B(H 13,C 12) 1.0847 -0.000017 0.0001 1.0848 14. B(C 14,C 12) 1.3902 -0.000043 -0.0002 1.3900 15. B(H 15,C 14) 1.0834 0.000002 -0.0000 1.0834 16. B(C 16,C 14) 1.3905 -0.000246 0.0002 1.3907 17. B(H 17,C 16) 1.0846 -0.000001 0.0000 1.0846 18. B(C 18,C 16) 1.3772 0.000123 -0.0004 1.3768 19. B(C 18,C 9) 1.4171 -0.000486 0.0010 1.4181 20. B(H 19,C 18) 1.0817 -0.000064 0.0004 1.0821 21. A(C 5,C 0,C 9) 123.54 0.001058 -0.20 123.34 22. A(C 1,C 0,C 9) 121.62 -0.001181 0.60 122.22 23. A(C 1,C 0,C 5) 114.71 0.000110 -0.16 114.54 24. A(H 3,C 1,H 4) 106.52 -0.000083 0.16 106.68 25. A(H 2,C 1,H 3) 106.52 -0.000759 0.14 106.66 26. A(H 2,C 1,H 4) 107.81 -0.000279 -0.12 107.69 27. A(C 0,C 1,H 4) 110.52 0.000220 -0.04 110.48 28. A(C 0,C 1,H 3) 111.77 0.001146 0.05 111.82 29. A(C 0,C 1,H 2) 113.35 -0.000303 -0.15 113.19 30. A(H 7,C 5,H 8) 107.68 0.000070 0.07 107.75 31. A(H 6,C 5,H 8) 108.19 0.000432 -0.11 108.08 32. A(C 0,C 5,H 8) 114.71 0.000007 0.16 114.86 33. A(H 6,C 5,H 7) 105.43 -0.000011 -0.11 105.32 34. A(C 0,C 5,H 7) 110.10 0.000039 -0.25 109.85 35. A(C 0,C 5,H 6) 110.28 -0.000521 0.21 110.49 36. A(C 10,C 9,C 18) 116.05 0.000291 -0.07 115.98 37. A(C 0,C 9,C 18) 122.27 -0.000201 -0.01 122.26 38. A(C 0,C 9,C 10) 121.68 -0.000091 0.08 121.76 39. A(H 11,C 10,C 12) 118.46 -0.000131 0.04 118.50 40. A(C 9,C 10,C 12) 121.76 -0.000102 -0.00 121.75 41. A(C 9,C 10,H 11) 119.77 0.000231 -0.03 119.74 42. A(H 13,C 12,C 14) 119.88 0.000106 -0.02 119.85 43. A(C 10,C 12,C 14) 120.79 -0.000157 0.05 120.84 44. A(C 10,C 12,H 13) 119.33 0.000051 -0.03 119.31 45. A(H 15,C 14,C 16) 120.64 -0.000107 0.02 120.65 46. A(C 12,C 14,C 16) 118.79 0.000096 -0.01 118.78 47. A(C 12,C 14,H 15) 120.57 0.000011 -0.00 120.57 48. A(H 17,C 16,C 18) 119.18 -0.000049 0.01 119.19 49. A(C 14,C 16,C 18) 120.89 0.000034 0.00 120.90 50. A(C 14,C 16,H 17) 119.93 0.000016 -0.01 119.92 51. A(C 9,C 18,C 16) 121.71 -0.000162 0.04 121.75 52. A(C 16,C 18,H 19) 118.35 -0.000051 0.01 118.36 53. A(C 9,C 18,H 19) 119.94 0.000211 -0.05 119.88 54. D(H 4,C 1,C 0,C 9) 152.72 -0.000439 -0.91 151.81 55. D(H 4,C 1,C 0,C 5) -31.25 -0.000591 0.83 -30.42 56. D(H 2,C 1,C 0,C 9) 31.57 -0.000027 -0.62 30.95 57. D(H 2,C 1,C 0,C 5) -152.41 -0.000179 1.13 -151.28 58. D(H 3,C 1,C 0,C 5) 87.20 0.000185 1.02 88.21 59. D(H 3,C 1,C 0,C 9) -88.83 0.000337 -0.72 -89.56 60. D(H 6,C 5,C 0,C 1) 58.48 -0.000119 5.80 64.28 61. D(H 8,C 5,C 0,C 1) -179.08 0.000050 5.93 -173.14 62. D(H 8,C 5,C 0,C 9) -3.13 -0.000206 7.72 4.59 63. D(H 7,C 5,C 0,C 1) -57.45 0.000177 5.95 -51.50 64. D(H 7,C 5,C 0,C 9) 118.49 -0.000080 7.73 126.23 65. D(H 6,C 5,C 0,C 9) -125.58 -0.000376 7.59 -117.99 66. D(C 18,C 9,C 0,C 1) -178.03 -0.000149 -0.03 -178.06 67. D(C 10,C 9,C 0,C 5) -173.33 0.000206 -2.12 -175.44 68. D(C 10,C 9,C 0,C 1) 2.35 -0.000009 -0.23 2.12 69. D(C 18,C 9,C 0,C 5) 6.30 0.000066 -1.92 4.38 70. D(C 12,C 10,C 9,C 18) 0.40 0.000020 -0.03 0.37 71. D(C 12,C 10,C 9,C 0) -179.96 -0.000113 0.15 -179.81 72. D(H 11,C 10,C 9,C 18) -178.71 0.000136 -0.18 -178.90 73. D(H 11,C 10,C 9,C 0) 0.93 0.000002 0.00 0.93 74. D(C 14,C 12,C 10,H 11) 179.20 -0.000081 0.04 179.24 75. D(C 14,C 12,C 10,C 9) 0.07 0.000030 -0.11 -0.03 76. D(H 13,C 12,C 10,H 11) -0.56 -0.000036 -0.06 -0.62 77. D(H 13,C 12,C 10,C 9) -179.68 0.000075 -0.21 -179.89 78. D(C 16,C 14,C 12,H 13) 179.45 -0.000072 0.20 179.66 79. D(C 16,C 14,C 12,C 10) -0.30 -0.000027 0.10 -0.20 80. D(H 15,C 14,C 12,H 13) -0.50 -0.000055 0.17 -0.33 81. D(H 15,C 14,C 12,C 10) 179.75 -0.000009 0.07 179.82 82. D(C 18,C 16,C 14,C 12) 0.04 -0.000025 0.04 0.07 83. D(H 17,C 16,C 14,H 15) -0.19 -0.000065 0.09 -0.11 84. D(H 17,C 16,C 14,C 12) 179.86 -0.000047 0.05 179.91 85. D(C 18,C 16,C 14,H 15) 179.99 -0.000043 0.07 180.06 86. D(H 19,C 18,C 16,H 17) -0.44 -0.000033 -0.17 -0.60 87. D(C 9,C 18,C 16,H 17) -179.36 0.000098 -0.19 -179.55 88. D(C 9,C 18,C 16,C 14) 0.46 0.000076 -0.18 0.28 89. D(H 19,C 18,C 9,C 10) -179.57 0.000063 0.15 -179.42 90. D(H 19,C 18,C 9,C 0) 0.79 0.000197 -0.04 0.75 91. D(H 19,C 18,C 16,C 14) 179.38 -0.000054 -0.15 179.23 92. D(C 16,C 18,C 9,C 10) -0.66 -0.000073 0.17 -0.49 93. D(C 16,C 18,C 9,C 0) 179.69 0.000061 -0.01 179.68 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.225507 0.728733 -0.873905 C 1.075443 1.089927 -0.256183 H 0.986765 1.386752 0.789368 H 1.558418 1.925029 -0.780719 H 1.768487 0.246796 -0.304322 C -0.130527 -0.264049 -1.970663 H 0.236346 -1.225199 -1.588259 H 0.617935 0.061090 -2.703635 H -1.059648 -0.445814 -2.504164 C -1.442556 1.328160 -0.472189 C -1.483739 2.344433 0.517233 H -0.564352 2.687900 0.972376 C -2.669285 2.925252 0.911140 H -2.654458 3.700342 1.669985 C -3.877333 2.532396 0.346964 H -4.807329 2.990115 0.662129 C -3.869696 1.541781 -0.629123 H -4.801906 1.220076 -1.080634 C -2.690864 0.955899 -1.032591 H -2.733865 0.180321 -1.786027 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.426147 1.377105 -1.651441 1 C 6.0000 0 12.011 2.032293 2.059663 -0.484117 2 H 1.0000 0 1.008 1.864716 2.620581 1.491689 3 H 1.0000 0 1.008 2.944983 3.637777 -1.475345 4 H 1.0000 0 1.008 3.341955 0.466376 -0.575086 5 C 6.0000 0 12.011 -0.246660 -0.498980 -3.724014 6 H 1.0000 0 1.008 0.446630 -2.315290 -3.001375 7 H 1.0000 0 1.008 1.167728 0.115443 -5.109130 8 H 1.0000 0 1.008 -2.002444 -0.842466 -4.732184 9 C 6.0000 0 12.011 -2.726036 2.509858 -0.892308 10 C 6.0000 0 12.011 -2.803860 4.430337 0.977428 11 H 1.0000 0 1.008 -1.066470 5.079395 1.837524 12 C 6.0000 0 12.011 -5.044218 5.527925 1.721806 13 H 1.0000 0 1.008 -5.016199 6.992633 3.155815 14 C 6.0000 0 12.011 -7.327098 4.785535 0.655667 15 H 1.0000 0 1.008 -9.084535 5.650499 1.251242 16 C 6.0000 0 12.011 -7.312665 2.913545 -1.188870 17 H 1.0000 0 1.008 -9.074287 2.305609 -2.042102 18 C 6.0000 0 12.011 -5.084996 1.806388 -1.951314 19 H 1.0000 0 1.008 -5.166255 0.340758 -3.375102 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.484760132013 0.00000000 0.00000000 H 2 1 0 1.090480234408 113.19514349 0.00000000 H 2 1 3 1.098088421079 111.81761724 239.49666282 H 2 1 3 1.092472566386 110.47313659 120.85764220 C 1 2 3 1.482402012715 114.49338258 208.71546754 H 6 1 2 1.097559780375 110.49459849 64.27742891 H 6 1 2 1.096885656986 109.85220522 308.49488062 H 6 1 2 1.086704694709 114.86332680 186.85189903 C 1 2 3 1.414883962986 122.17469767 30.95131555 C 10 1 2 1.418965527938 121.76025711 2.11997168 H 11 10 1 1.081849056976 119.74038298 0.93387729 C 11 10 1 1.377691303913 121.75489920 180.19517101 H 13 11 10 1.084817902873 119.30526577 180.11156609 C 13 11 10 1.389967763178 120.84356280 359.96631869 H 15 13 11 1.083387311850 120.56913143 179.82084733 C 15 13 11 1.390726774169 118.77857373 359.80451352 H 17 15 13 1.084607260659 119.91604330 179.90741598 C 17 15 13 1.376840022755 120.89557861 0.07263665 H 19 17 15 1.082144111043 118.35817908 179.23246419 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.805790024070 0.00000000 0.00000000 H 2 1 0 2.060708997486 113.19514349 0.00000000 H 2 1 3 2.075086386669 111.81761724 239.49666282 H 2 1 3 2.064473959293 110.47313659 120.85764220 C 1 2 3 2.801333824406 114.49338258 208.71546754 H 6 1 2 2.074087400516 110.49459849 64.27742891 H 6 1 2 2.072813491930 109.85220522 308.49488062 H 6 1 2 2.053574261446 114.86332680 186.85189903 C 1 2 3 2.673743201322 122.17469767 30.95131555 C 10 1 2 2.681456241278 121.76025711 2.11997168 H 11 10 1 2.044398435925 119.74038298 0.93387729 C 11 10 1 2.603459261480 121.75489920 180.19517101 H 13 11 10 2.050008741606 119.30526577 180.11156609 C 13 11 10 2.626658407386 120.84356280 359.96631869 H 15 13 11 2.047305316362 120.56913143 179.82084733 C 15 13 11 2.628092730290 118.77857373 359.80451352 H 17 15 13 2.049610685507 119.91604330 179.90741598 C 17 15 13 2.601850573229 120.89557861 0.07263665 H 19 17 15 2.044956007307 118.35817908 179.23246419 ************************************************************ * 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 ... 8.356e-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) ... 21636 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21636 Total number of batches ... 346 Average number of points per batch ... 62 Average number of grid points per atom ... 1082 Average number of shells per batch ... 100.42 (70.23%) Average number of basis functions per batch ... 247.58 (71.76%) Average number of large shells per batch ... 79.64 (79.31%) Average number of large basis fcns per batch ... 194.27 (78.47%) Maximum spatial batch extension ... 20.20, 16.78, 16.72 au Average spatial batch extension ... 0.38, 0.39, 0.37 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) ... 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 ... 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 ... 252.67 (73.24%) Average number of large shells per batch ... 82.06 (80.45%) Average number of large basis fcns per batch ... 200.61 (79.40%) Maximum spatial batch extension ... 8.81, 11.01, 13.75 au Average spatial batch extension ... 0.35, 0.37, 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) ... 10208 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10208 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 510 Average number of shells per batch ... 103.41 (72.31%) Average number of basis functions per batch ... 256.23 (74.27%) Average number of large shells per batch ... 83.18 (80.44%) Average number of large basis fcns per batch ... 204.09 (79.65%) Maximum spatial batch extension ... 7.53, 7.80, 9.96 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) 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) ... 18871 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 18871 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 ... 101.08 (70.68%) Average number of basis functions per batch ... 249.58 (72.34%) Average number of large shells per batch ... 80.28 (79.42%) Average number of large basis fcns per batch ... 195.28 (78.24%) Maximum spatial batch extension ... 17.08, 15.94, 16.33 au Average spatial batch extension ... 0.36, 0.37, 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) 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 ... 618 GEPOL Volume ... 1129.8946 GEPOL Surface-area ... 619.7828 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 -348.8647474557 0.000000000000 0.00137425 0.00002611 0.0049970 0.007480821 1 -348.8652384140 -0.000490958323 0.00188303 0.00004483 0.0045333 0.006760973 2 -348.8660440947 -0.000805680725 0.00306314 0.00007189 0.0036260 0.005412311 3 -348.8669642268 -0.000920132106 0.00455664 0.00010777 0.0021754 0.003248004 *** 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 -348.86748287 -0.0005186415 0.000057 0.000057 0.000042 0.000001 *** Restarting incremental Fock matrix formation *** 5 -348.86748292 -0.0000000523 0.000019 0.000086 0.000023 0.000001 6 -348.86748292 0.0000000046 0.000030 0.000053 0.000007 0.000000 7 -348.86748292 -0.0000000069 0.000005 0.000023 0.000005 0.000000 8 -348.86748291 0.0000000123 0.000004 0.000011 0.000004 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) ... 84206 ( 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 ... 84206 Total number of batches ... 1327 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.77 (66.97%) Average number of basis functions per batch ... 235.00 (68.12%) Average number of large shells per batch ... 74.63 (77.93%) Average number of large basis fcns per batch ... 180.51 (76.81%) Maximum spatial batch extension ... 15.34, 17.05, 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 ... -0.000818715 Integrated number of electrons ... 65.000216207 Previous integrated no of electrons ... 64.994416543 Old exchange energy = -5.875422644 Eh New exchange energy = -5.875437795 Eh Exchange energy change after final integration = -0.000015151 Eh Total energy after final integration = -348.868316776 Eh Final COS-X integration done in = 4.237 sec Total Energy : -348.86831678 Eh -9493.18952 eV Last Energy change ... 1.0691e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765204 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015204 Total SCF time: 0 days 0 hours 0 min 32 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868316776195 ------------------------- -------------------- ************************************************************ * 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 : 0.000001352 -0.000341534 0.000915082 2 C : 0.000197350 -0.000305778 -0.002911560 3 H : -0.000255077 -0.000079747 0.000078038 4 H : 0.000167036 0.000294805 0.000827571 5 H : -0.000275230 -0.000213158 0.000752230 6 C : -0.000945498 -0.000094915 0.000413701 7 H : 0.000247390 -0.000003967 -0.000068130 8 H : 0.000172451 0.000084004 0.000120004 9 H : -0.000058277 0.000054106 -0.000221399 10 C : -0.000255416 -0.000014644 0.000245672 11 C : 0.000158093 -0.000260891 0.000250417 12 H : -0.000109195 0.000185928 0.000048513 13 C : -0.000543606 -0.000091902 -0.000084792 14 H : -0.000015679 -0.000015760 0.000017751 15 C : 0.000300504 -0.000064161 0.000008426 16 H : -0.000070353 0.000013613 -0.000054699 17 C : -0.000083450 0.000170909 0.000094489 18 H : -0.000054556 0.000018329 -0.000024802 19 C : 0.000317092 0.000490741 -0.000389629 20 H : -0.000129735 -0.000331277 -0.000051467 Difference to translation invariance: : -0.0012348030 -0.0005053014 -0.0000345829 Norm of the cartesian gradient ... 0.0037136013 RMS gradient ... 0.0004794239 MAX gradient ... 0.0029115602 ------- TIMINGS ------- Total SCF gradient time ... 8.511 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 .... 4.302 sec ( 50.5%) XC gradient .... 2.344 sec ( 27.5%) CPCM gradient .... 0.457 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.444 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 .... -348.868316776 Eh Current gradient norm .... 0.003713601 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 .... 0.984753973 Lowest eigenvalues of augmented Hessian: -0.000041261 0.000290785 0.005770263 0.013572627 0.020219493 Length of the computed step .... 0.176646052 The final length of the internal step .... 0.176646052 Converting the step to cartesian space: Initial RMS(Int)= 0.0183173423 Transforming coordinates: Iter 0: RMS(Cart)= 0.0485329149 RMS(Int)= 0.0182973030 Iter 1: RMS(Cart)= 0.0012839289 RMS(Int)= 0.0009373216 Iter 2: RMS(Cart)= 0.0000873243 RMS(Int)= 0.0000519168 Iter 3: RMS(Cart)= 0.0000063419 RMS(Int)= 0.0000048454 Iter 4: RMS(Cart)= 0.0000004603 RMS(Int)= 0.0000002822 Iter 5: RMS(Cart)= 0.0000000335 RMS(Int)= 0.0000000255 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000654837 0.0000050000 NO RMS gradient 0.0002688937 0.0001000000 NO MAX gradient 0.0011490020 0.0003000000 NO RMS step 0.0183173423 0.0020000000 NO MAX step 0.0690792541 0.0040000000 NO ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.46 Max(Dihed) 3.96 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4848 -0.000463 0.0014 1.4862 2. B(H 2,C 1) 1.0905 0.000071 -0.0001 1.0904 3. B(H 3,C 1) 1.0981 -0.000004 -0.0001 1.0980 4. B(H 4,C 1) 1.0925 -0.000055 0.0002 1.0927 5. B(C 5,C 0) 1.4824 -0.000332 -0.0004 1.4820 6. B(H 6,C 5) 1.0976 0.000066 0.0005 1.0981 7. B(H 7,C 5) 1.0969 0.000117 -0.0006 1.0963 8. B(H 8,C 5) 1.0867 0.000074 -0.0007 1.0860 9. B(C 9,C 0) 1.4149 0.000015 -0.0001 1.4148 10. B(C 10,C 9) 1.4190 0.000222 -0.0003 1.4187 11. B(H 11,C 10) 1.0818 0.000038 -0.0001 1.0818 12. B(C 12,C 10) 1.3777 0.000204 -0.0001 1.3776 13. B(H 13,C 12) 1.0848 0.000011 -0.0000 1.0848 14. B(C 14,C 12) 1.3900 -0.000282 0.0003 1.3903 15. B(H 15,C 14) 1.0834 0.000008 -0.0000 1.0834 16. B(C 16,C 14) 1.3907 -0.000204 0.0002 1.3909 17. B(H 17,C 16) 1.0846 0.000001 -0.0000 1.0846 18. B(C 18,C 16) 1.3768 -0.000054 0.0001 1.3769 19. B(C 18,C 9) 1.4181 -0.000191 -0.0000 1.4180 20. B(H 19,C 18) 1.0821 0.000267 -0.0005 1.0816 21. A(C 5,C 0,C 9) 123.29 -0.000296 0.46 123.76 22. A(C 1,C 0,C 9) 122.17 0.000687 -0.24 121.94 23. A(C 1,C 0,C 5) 114.49 -0.000395 -0.03 114.47 24. A(H 3,C 1,H 4) 106.67 0.000093 0.08 106.75 25. A(H 2,C 1,H 3) 106.66 -0.000466 -0.02 106.65 26. A(H 2,C 1,H 4) 107.69 -0.000236 -0.04 107.65 27. A(C 0,C 1,H 4) 110.47 0.000195 -0.03 110.44 28. A(C 0,C 1,H 3) 111.82 0.001149 0.04 111.86 29. A(C 0,C 1,H 2) 113.20 -0.000750 -0.01 113.18 30. A(H 7,C 5,H 8) 107.75 0.000066 0.12 107.87 31. A(H 6,C 5,H 8) 108.08 0.000116 -0.00 108.08 32. A(C 0,C 5,H 8) 114.86 0.000278 0.02 114.88 33. A(H 6,C 5,H 7) 105.33 -0.000100 -0.07 105.25 34. A(C 0,C 5,H 7) 109.85 -0.000431 0.01 109.86 35. A(C 0,C 5,H 6) 110.49 0.000047 -0.09 110.41 36. A(C 10,C 9,C 18) 115.98 0.000065 0.02 115.99 37. A(C 0,C 9,C 18) 122.26 -0.000810 0.20 122.46 38. A(C 0,C 9,C 10) 121.76 0.000745 -0.21 121.55 39. A(H 11,C 10,C 12) 118.50 -0.000093 0.01 118.51 40. A(C 9,C 10,C 12) 121.75 -0.000230 0.03 121.78 41. A(C 9,C 10,H 11) 119.74 0.000322 -0.04 119.70 42. A(H 13,C 12,C 14) 119.85 -0.000006 0.02 119.87 43. A(C 10,C 12,C 14) 120.84 0.000055 -0.03 120.82 44. A(C 10,C 12,H 13) 119.31 -0.000050 0.01 119.31 45. A(H 15,C 14,C 16) 120.65 -0.000094 -0.00 120.65 46. A(C 12,C 14,C 16) 118.78 0.000092 -0.00 118.78 47. A(C 12,C 14,H 15) 120.57 0.000002 0.00 120.57 48. A(H 17,C 16,C 18) 119.19 -0.000020 -0.01 119.17 49. A(C 14,C 16,C 18) 120.90 0.000012 0.01 120.91 50. A(C 14,C 16,H 17) 119.92 0.000007 -0.00 119.92 51. A(C 9,C 18,C 16) 121.75 0.000005 -0.03 121.72 52. A(C 16,C 18,H 19) 118.36 -0.000028 -0.01 118.35 53. A(C 9,C 18,H 19) 119.89 0.000021 0.04 119.92 54. D(H 4,C 1,C 0,C 9) 151.81 -0.000559 -0.36 151.45 55. D(H 4,C 1,C 0,C 5) -30.43 -0.000653 0.33 -30.10 56. D(H 2,C 1,C 0,C 9) 30.95 0.000123 -0.28 30.67 57. D(H 2,C 1,C 0,C 5) -151.28 0.000029 0.42 -150.87 58. D(H 3,C 1,C 0,C 5) 88.21 0.000332 0.41 88.62 59. D(H 3,C 1,C 0,C 9) -89.55 0.000426 -0.29 -89.84 60. D(H 6,C 5,C 0,C 1) 64.28 -0.000214 3.22 67.50 61. D(H 8,C 5,C 0,C 1) -173.15 0.000181 3.16 -169.98 62. D(H 8,C 5,C 0,C 9) 4.59 0.000111 3.78 8.37 63. D(H 7,C 5,C 0,C 1) -51.51 0.000134 3.34 -48.16 64. D(H 7,C 5,C 0,C 9) 126.23 0.000064 3.96 130.19 65. D(H 6,C 5,C 0,C 9) -117.99 -0.000285 3.84 -114.15 66. D(C 18,C 9,C 0,C 1) -178.06 -0.000236 2.88 -175.18 67. D(C 10,C 9,C 0,C 5) -175.45 -0.000072 2.06 -173.39 68. D(C 10,C 9,C 0,C 1) 2.12 -0.000174 2.75 4.87 69. D(C 18,C 9,C 0,C 5) 4.37 -0.000134 2.18 6.56 70. D(C 12,C 10,C 9,C 18) 0.37 0.000030 -0.20 0.17 71. D(C 12,C 10,C 9,C 0) -179.80 -0.000030 -0.06 -179.87 72. D(H 11,C 10,C 9,C 18) -178.90 0.000099 -0.09 -178.99 73. D(H 11,C 10,C 9,C 0) 0.93 0.000040 0.04 0.98 74. D(C 14,C 12,C 10,H 11) 179.24 -0.000070 0.05 179.29 75. D(C 14,C 12,C 10,C 9) -0.03 -0.000004 0.15 0.12 76. D(H 13,C 12,C 10,H 11) -0.62 -0.000050 0.05 -0.56 77. D(H 13,C 12,C 10,C 9) -179.89 0.000017 0.16 -179.73 78. D(C 16,C 14,C 12,H 13) 179.66 -0.000030 -0.01 179.65 79. D(C 16,C 14,C 12,C 10) -0.20 -0.000009 -0.01 -0.20 80. D(H 15,C 14,C 12,H 13) -0.33 -0.000020 -0.05 -0.37 81. D(H 15,C 14,C 12,C 10) 179.82 0.000001 -0.04 179.78 82. D(C 18,C 16,C 14,C 12) 0.07 -0.000004 -0.09 -0.01 83. D(H 17,C 16,C 14,H 15) -0.11 -0.000038 -0.03 -0.14 84. D(H 17,C 16,C 14,C 12) 179.91 -0.000027 -0.07 179.84 85. D(C 18,C 16,C 14,H 15) -179.94 -0.000015 -0.05 -179.99 86. D(H 19,C 18,C 16,H 17) -0.60 -0.000075 0.02 -0.58 87. D(C 9,C 18,C 16,H 17) -179.55 0.000055 0.02 -179.53 88. D(C 9,C 18,C 16,C 14) 0.28 0.000032 0.04 0.32 89. D(H 19,C 18,C 9,C 10) -179.42 0.000089 0.11 -179.32 90. D(H 19,C 18,C 9,C 0) 0.75 0.000146 -0.02 0.73 91. D(H 19,C 18,C 16,C 14) 179.23 -0.000098 0.04 179.27 92. D(C 16,C 18,C 9,C 10) -0.49 -0.000044 0.10 -0.39 93. D(C 16,C 18,C 9,C 0) 179.68 0.000013 -0.02 179.66 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.228051 0.732767 -0.884566 C 1.066389 1.077127 -0.240641 H 0.963615 1.352874 0.809261 H 1.559999 1.920878 -0.740667 H 1.756416 0.231680 -0.295134 C -0.119585 -0.244662 -1.993194 H 0.181162 -1.228184 -1.608535 H 0.682981 0.055391 -2.677144 H -1.025184 -0.374213 -2.578407 C -1.445823 1.328072 -0.479338 C -1.479986 2.359615 0.494057 H -0.556355 2.715765 0.930312 C -2.663141 2.940831 0.894056 H -2.642332 3.729735 1.638337 C -3.876607 2.530482 0.353736 H -4.805096 2.987802 0.673804 C -3.876142 1.522239 -0.604393 H -4.812522 1.185973 -1.036217 C -2.699275 0.937211 -1.014953 H -2.748131 0.148557 -1.753595 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.430954 1.384729 -1.671587 1 C 6.0000 0 12.011 2.015183 2.035475 -0.454745 2 H 1.0000 0 1.008 1.820968 2.556561 1.529281 3 H 1.0000 0 1.008 2.947970 3.629933 -1.399659 4 H 1.0000 0 1.008 3.319145 0.437811 -0.557723 5 C 6.0000 0 12.011 -0.225983 -0.462345 -3.766590 6 H 1.0000 0 1.008 0.342346 -2.320931 -3.039691 7 H 1.0000 0 1.008 1.290647 0.104673 -5.059069 8 H 1.0000 0 1.008 -1.937317 -0.707160 -4.872483 9 C 6.0000 0 12.011 -2.732209 2.509691 -0.905817 10 C 6.0000 0 12.011 -2.796768 4.459027 0.933633 11 H 1.0000 0 1.008 -1.051358 5.132052 1.758036 12 C 6.0000 0 12.011 -5.032607 5.557365 1.689521 13 H 1.0000 0 1.008 -4.993285 7.048178 3.096009 14 C 6.0000 0 12.011 -7.325725 4.781919 0.668465 15 H 1.0000 0 1.008 -9.080316 5.646128 1.273305 16 C 6.0000 0 12.011 -7.324848 2.876615 -1.142138 17 H 1.0000 0 1.008 -9.094348 2.241165 -1.958166 18 C 6.0000 0 12.011 -5.100891 1.771073 -1.917983 19 H 1.0000 0 1.008 -5.193214 0.280732 -3.313815 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.486202299721 0.00000000 0.00000000 H 2 1 0 1.090363369920 113.18445112 0.00000000 H 2 1 3 1.097994796861 111.85707992 239.49264626 H 2 1 3 1.092651883070 110.43477106 120.76969190 C 1 2 3 1.481954284660 114.40577739 209.11215647 H 6 1 2 1.098055345593 110.41053910 67.47945748 H 6 1 2 1.096326545902 109.86251876 311.82132862 H 6 1 2 1.085987054360 114.88336575 189.99878707 C 1 2 3 1.414766735106 121.87710001 30.69320271 C 10 1 2 1.418713448509 121.54690099 4.87264911 H 11 10 1 1.081783613654 119.70334139 0.97044624 C 11 10 1 1.377558022733 121.78156818 180.12741246 H 13 11 10 1.084784562165 119.31341358 180.26874340 C 13 11 10 1.390262704224 120.81538617 0.11810464 H 15 13 11 1.083364190867 120.57318640 179.77647128 C 15 13 11 1.390887361305 118.77626148 359.79814353 H 17 15 13 1.084597992946 119.91537272 179.83449087 C 17 15 13 1.376892355202 120.90982615 0.00000000 H 19 17 15 1.081644785086 118.34727475 179.26582389 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.808515326076 0.00000000 0.00000000 H 2 1 0 2.060488155608 113.18445112 0.00000000 H 2 1 3 2.074909462537 111.85707992 239.49264626 H 2 1 3 2.064812818716 110.43477106 120.76969190 C 1 2 3 2.800487740999 114.40577739 209.11215647 H 6 1 2 2.075023883059 110.41053910 67.47945748 H 6 1 2 2.071756925103 109.86251876 311.82132862 H 6 1 2 2.052218117724 114.88336575 189.99878707 C 1 2 3 2.673521672733 121.87710001 30.69320271 C 10 1 2 2.680979880194 121.54690099 4.87264911 H 11 10 1 2.044274765969 119.70334139 0.97044624 C 11 10 1 2.603207396551 121.78156818 180.12741246 H 13 11 10 2.049945736798 119.31341358 180.26874340 C 13 11 10 2.627215765187 120.81538617 0.11810464 H 15 13 11 2.047261624036 120.57318640 179.77647128 C 15 13 11 2.628396195999 118.77626148 359.79814353 H 17 15 13 2.049593172069 119.91537272 179.83449087 C 17 15 13 2.601949467221 120.90982615 0.00000000 H 19 17 15 2.044012417996 118.34727475 179.26582389 ************************************************************ * 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 ... 8.375e-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) ... 21629 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21629 Total number of batches ... 348 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 100.38 (70.19%) Average number of basis functions per batch ... 247.49 (71.74%) Average number of large shells per batch ... 79.80 (79.50%) Average number of large basis fcns per batch ... 194.51 (78.59%) Maximum spatial batch extension ... 16.33, 15.81, 16.68 au Average spatial batch extension ... 0.35, 0.35, 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) ... 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 ... 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 ... 251.83 (73.00%) Average number of large shells per batch ... 81.78 (80.39%) Average number of large basis fcns per batch ... 199.11 (79.06%) Maximum spatial batch extension ... 14.90, 13.76, 12.87 au Average spatial batch extension ... 0.41, 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) ... 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 ... 102.74 (71.85%) Average number of basis functions per batch ... 254.22 (73.69%) Average number of large shells per batch ... 82.48 (80.28%) Average number of large basis fcns per batch ... 202.13 (79.51%) Maximum spatial batch extension ... 9.99, 18.39, 14.38 au Average spatial batch extension ... 0.33, 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 ... 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) ... 18867 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 18867 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 943 Average number of shells per batch ... 101.78 (71.17%) Average number of basis functions per batch ... 251.88 (73.01%) Average number of large shells per batch ... 81.35 (79.93%) Average number of large basis fcns per batch ... 198.65 (78.87%) Maximum spatial batch extension ... 19.37, 17.89, 13.53 au Average spatial batch extension ... 0.34, 0.35, 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 = 0.324 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 ... 620 GEPOL Volume ... 1130.3628 GEPOL Surface-area ... 620.1887 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 -348.8654588058 0.000000000000 0.00086436 0.00001947 0.0044245 0.006928293 1 -348.8658618554 -0.000403049591 0.00112520 0.00003138 0.0040094 0.006259542 2 -348.8665241829 -0.000662327553 0.00179167 0.00005078 0.0032124 0.005009799 3 -348.8672810422 -0.000756859244 0.00272239 0.00007616 0.0019279 0.003006193 *** 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 -348.86770794 -0.0004268984 0.000033 0.000033 0.000054 0.000001 *** Restarting incremental Fock matrix formation *** 5 -348.86770801 -0.0000000663 0.000027 0.000098 0.000045 0.000001 6 -348.86770800 0.0000000115 0.000042 0.000057 0.000021 0.000000 7 -348.86770803 -0.0000000299 0.000007 0.000027 0.000006 0.000000 8 -348.86770802 0.0000000092 0.000008 0.000015 0.000006 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) ... 84195 ( 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 ... 84195 Total number of batches ... 1327 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.66 (66.90%) Average number of basis functions per batch ... 234.73 (68.04%) Average number of large shells per batch ... 74.66 (78.05%) Average number of large basis fcns per batch ... 180.69 (76.98%) Maximum spatial batch extension ... 14.81, 18.67, 14.86 au Average spatial batch extension ... 0.24, 0.25, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000647748 Integrated number of electrons ... 65.000235935 Previous integrated no of electrons ... 64.995023800 Old exchange energy = -5.875394618 Eh New exchange energy = -5.875404573 Eh Exchange energy change after final integration = -0.000009955 Eh Total energy after final integration = -348.868365731 Eh Final COS-X integration done in = 4.254 sec Total Energy : -348.86836573 Eh -9493.19086 eV Last Energy change ... -1.1015e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765146 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015146 Total SCF time: 0 days 0 hours 0 min 33 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868365730526 ------------------------- -------------------- ************************************************************ * 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 : -0.001227687 -0.000954266 0.000100904 2 C : 0.000584452 -0.000180847 -0.002542942 3 H : -0.000096298 -0.000090358 -0.000026260 4 H : -0.000005539 0.000320311 0.000910861 5 H : -0.000239256 -0.000304771 0.000854708 6 C : -0.000901578 0.000267720 -0.000338228 7 H : 0.000146812 0.000187086 0.000097878 8 H : 0.000320652 -0.000172314 0.000132795 9 H : 0.000952974 -0.000091718 0.000127175 10 C : 0.000028153 0.000057478 0.000273219 11 C : 0.000272866 -0.000074184 -0.000028647 12 H : -0.000210623 0.000082237 0.000075892 13 C : -0.000118762 -0.000026520 -0.000000958 14 H : 0.000009425 -0.000031303 0.000018709 15 C : 0.000010377 0.000055247 0.000052327 16 H : -0.000059818 0.000008213 -0.000039419 17 C : -0.000036452 -0.000035603 -0.000044771 18 H : -0.000045515 0.000028708 -0.000044494 19 C : -0.000260818 0.000021032 -0.000062833 20 H : -0.000455101 0.000262797 0.000379213 Difference to translation invariance: : -0.0013317351 -0.0006710568 -0.0001048716 Norm of the cartesian gradient ... 0.0037407876 RMS gradient ... 0.0004829336 MAX gradient ... 0.0025429423 ------- TIMINGS ------- Total SCF gradient time ... 8.528 sec One electron gradient .... 0.086 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.793 sec ( 9.3%) COSX gradient .... 4.300 sec ( 50.4%) XC gradient .... 2.387 sec ( 28.0%) CPCM gradient .... 0.456 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.444 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 .... -348.868365731 Eh Current gradient norm .... 0.003740788 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 .... 0.976770395 Lowest eigenvalues of augmented Hessian: -0.000113607 0.001031963 0.006408239 0.012803064 0.019834566 Length of the computed step .... 0.219384802 The final length of the internal step .... 0.219384802 Converting the step to cartesian space: Initial RMS(Int)= 0.0227491443 Transforming coordinates: Iter 0: RMS(Cart)= 0.0392503445 RMS(Int)= 0.0227261473 Iter 1: RMS(Cart)= 0.0016328625 RMS(Int)= 0.0012654697 Iter 2: RMS(Cart)= 0.0001393197 RMS(Int)= 0.0000855001 Iter 3: RMS(Cart)= 0.0000119877 RMS(Int)= 0.0000092879 Iter 4: RMS(Cart)= 0.0000010334 RMS(Int)= 0.0000006505 Iter 5: RMS(Cart)= 0.0000000893 RMS(Int)= 0.0000000691 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000489543 0.0000050000 NO RMS gradient 0.0004515240 0.0001000000 NO MAX gradient 0.0025067002 0.0003000000 NO RMS step 0.0227491443 0.0020000000 NO MAX step 0.0962187651 0.0040000000 NO ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.42 Max(Dihed) 5.51 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) 1.4862 0.000129 -0.0010 1.4852 2. B(H 2,C 1) 1.0904 -0.000025 -0.0002 1.0902 3. B(H 3,C 1) 1.0980 -0.000076 0.0002 1.0982 4. B(H 4,C 1) 1.0927 0.000024 -0.0002 1.0925 5. B(C 5,C 0) 1.4820 -0.000237 0.0015 1.4834 6. B(H 6,C 5) 1.0981 -0.000107 -0.0008 1.0972 7. B(H 7,C 5) 1.0963 0.000178 0.0002 1.0966 8. B(H 8,C 5) 1.0860 -0.000941 0.0012 1.0872 9. B(C 9,C 0) 1.4148 0.000597 0.0001 1.4148 10. B(C 10,C 9) 1.4187 0.000211 0.0001 1.4188 11. B(H 11,C 10) 1.0818 -0.000069 0.0000 1.0818 12. B(C 12,C 10) 1.3776 0.000024 -0.0003 1.3773 13. B(H 13,C 12) 1.0848 0.000002 0.0000 1.0848 14. B(C 14,C 12) 1.3903 -0.000130 0.0002 1.3904 15. B(H 15,C 14) 1.0834 0.000002 -0.0000 1.0834 16. B(C 16,C 14) 1.3909 -0.000085 0.0002 1.3911 17. B(H 17,C 16) 1.0846 -0.000005 0.0000 1.0846 18. B(C 18,C 16) 1.3769 -0.000086 0.0000 1.3769 19. B(C 18,C 9) 1.4180 0.000367 0.0003 1.4183 20. B(H 19,C 18) 1.0816 -0.000444 0.0001 1.0818 21. A(C 5,C 0,C 9) 123.70 0.002507 -0.41 123.29 22. A(C 1,C 0,C 9) 121.88 -0.000952 0.09 121.97 23. A(C 1,C 0,C 5) 114.41 -0.001556 0.21 114.62 24. A(H 3,C 1,H 4) 106.74 0.000189 -0.12 106.62 25. A(H 2,C 1,H 3) 106.65 -0.000567 0.21 106.86 26. A(H 2,C 1,H 4) 107.65 -0.000383 0.22 107.87 27. A(C 0,C 1,H 4) 110.43 0.000288 -0.08 110.35 28. A(C 0,C 1,H 3) 111.86 0.001023 -0.42 111.43 29. A(C 0,C 1,H 2) 113.18 -0.000578 0.20 113.39 30. A(H 7,C 5,H 8) 107.87 -0.000114 -0.26 107.62 31. A(H 6,C 5,H 8) 108.08 0.000031 -0.12 107.96 32. A(C 0,C 5,H 8) 114.88 0.000881 -0.21 114.67 33. A(H 6,C 5,H 7) 105.26 -0.000138 0.28 105.54 34. A(C 0,C 5,H 7) 109.86 -0.000268 0.22 110.08 35. A(C 0,C 5,H 6) 110.41 -0.000467 0.11 110.52 36. A(C 10,C 9,C 18) 115.99 -0.000348 -0.05 115.95 37. A(C 0,C 9,C 18) 122.46 0.001203 0.03 122.49 38. A(C 0,C 9,C 10) 121.55 -0.000855 0.02 121.56 39. A(H 11,C 10,C 12) 118.51 -0.000291 0.04 118.55 40. A(C 9,C 10,C 12) 121.78 0.000140 0.03 121.82 41. A(C 9,C 10,H 11) 119.70 0.000151 -0.07 119.63 42. A(H 13,C 12,C 14) 119.87 0.000008 -0.02 119.85 43. A(C 10,C 12,C 14) 120.82 0.000059 0.01 120.83 44. A(C 10,C 12,H 13) 119.31 -0.000066 0.01 119.32 45. A(H 15,C 14,C 16) 120.65 -0.000020 0.03 120.68 46. A(C 12,C 14,C 16) 118.78 -0.000051 -0.02 118.75 47. A(C 12,C 14,H 15) 120.57 0.000071 -0.01 120.56 48. A(H 17,C 16,C 18) 119.17 -0.000077 0.01 119.19 49. A(C 14,C 16,C 18) 120.91 0.000088 -0.00 120.91 50. A(C 14,C 16,H 17) 119.92 -0.000011 -0.01 119.91 51. A(C 9,C 18,C 16) 121.72 0.000112 0.03 121.75 52. A(C 16,C 18,H 19) 118.35 -0.000443 0.04 118.38 53. A(C 9,C 18,H 19) 119.92 0.000330 -0.06 119.86 54. D(H 4,C 1,C 0,C 9) 151.46 -0.000613 0.45 151.92 55. D(H 4,C 1,C 0,C 5) -30.12 -0.000631 0.02 -30.10 56. D(H 2,C 1,C 0,C 9) 30.69 0.000072 0.08 30.78 57. D(H 2,C 1,C 0,C 5) -150.89 0.000053 -0.35 -151.24 58. D(H 3,C 1,C 0,C 5) 88.60 0.000457 -0.45 88.15 59. D(H 3,C 1,C 0,C 9) -89.81 0.000475 -0.02 -89.83 60. D(H 6,C 5,C 0,C 1) 67.48 -0.000177 -4.66 62.82 61. D(H 8,C 5,C 0,C 1) -170.00 0.000146 -4.89 -174.89 62. D(H 8,C 5,C 0,C 9) 8.39 0.000064 -5.20 3.19 63. D(H 7,C 5,C 0,C 1) -48.18 0.000418 -5.20 -53.38 64. D(H 7,C 5,C 0,C 9) 130.21 0.000336 -5.51 124.69 65. D(H 6,C 5,C 0,C 9) -114.13 -0.000259 -4.97 -119.10 66. D(C 18,C 9,C 0,C 1) -175.17 0.000097 -0.56 -175.74 67. D(C 10,C 9,C 0,C 5) -173.40 0.000172 -0.32 -173.71 68. D(C 10,C 9,C 0,C 1) 4.87 0.000080 -0.63 4.25 69. D(C 18,C 9,C 0,C 5) 6.56 0.000189 -0.25 6.31 70. D(C 12,C 10,C 9,C 18) 0.17 -0.000015 0.08 0.25 71. D(C 12,C 10,C 9,C 0) -179.87 0.000002 0.13 -179.75 72. D(H 11,C 10,C 9,C 18) -178.99 0.000003 -0.13 -179.12 73. D(H 11,C 10,C 9,C 0) 0.97 0.000020 -0.08 0.89 74. D(C 14,C 12,C 10,H 11) 179.28 -0.000018 0.17 179.46 75. D(C 14,C 12,C 10,C 9) 0.12 -0.000004 -0.04 0.08 76. D(H 13,C 12,C 10,H 11) -0.56 -0.000012 0.11 -0.46 77. D(H 13,C 12,C 10,C 9) -179.73 0.000002 -0.10 -179.83 78. D(C 16,C 14,C 12,H 13) 179.65 0.000010 0.03 179.67 79. D(C 16,C 14,C 12,C 10) -0.20 0.000015 -0.04 -0.24 80. D(H 15,C 14,C 12,H 13) -0.38 0.000002 0.04 -0.33 81. D(H 15,C 14,C 12,C 10) 179.78 0.000008 -0.02 179.75 82. D(C 18,C 16,C 14,C 12) -0.01 -0.000009 0.06 0.05 83. D(H 17,C 16,C 14,H 15) -0.14 -0.000008 0.12 -0.02 84. D(H 17,C 16,C 14,C 12) 179.83 -0.000016 0.14 179.97 85. D(C 18,C 16,C 14,H 15) -179.99 -0.000001 0.05 -179.94 86. D(H 19,C 18,C 16,H 17) -0.58 -0.000053 0.30 -0.28 87. D(C 9,C 18,C 16,H 17) -179.53 -0.000002 -0.09 -179.63 88. D(C 9,C 18,C 16,C 14) 0.32 -0.000009 -0.02 0.30 89. D(H 19,C 18,C 9,C 10) -179.32 0.000081 -0.45 -179.77 90. D(H 19,C 18,C 9,C 0) 0.73 0.000064 -0.51 0.22 91. D(H 19,C 18,C 16,C 14) 179.27 -0.000060 0.38 179.64 92. D(C 16,C 18,C 9,C 10) -0.39 0.000021 -0.05 -0.44 93. D(C 16,C 18,C 9,C 0) 179.66 0.000005 -0.11 179.55 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.225036 0.729052 -0.876156 C 1.068928 1.074356 -0.234183 H 0.970222 1.356354 0.814266 H 1.558933 1.914018 -0.745032 H 1.758606 0.228999 -0.290480 C -0.123197 -0.249667 -1.986243 H 0.255808 -1.211177 -1.617774 H 0.612267 0.092800 -2.723993 H -1.055478 -0.436641 -2.513303 C -1.443303 1.327625 -0.477088 C -1.480558 2.355911 0.499777 H -0.558131 2.705374 0.943945 C -2.663997 2.938561 0.895901 H -2.645220 3.723692 1.644251 C -3.876007 2.533814 0.347689 H -4.804747 2.992304 0.665303 C -3.872888 1.529846 -0.615191 H -4.807657 1.199394 -1.054927 C -2.695337 0.943143 -1.021412 H -2.740878 0.162184 -1.768569 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.425256 1.377708 -1.655694 1 C 6.0000 0 12.011 2.019982 2.030238 -0.442542 2 H 1.0000 0 1.008 1.833454 2.563138 1.538740 3 H 1.0000 0 1.008 2.945957 3.616970 -1.407906 4 H 1.0000 0 1.008 3.323284 0.432745 -0.548928 5 C 6.0000 0 12.011 -0.232808 -0.471802 -3.753456 6 H 1.0000 0 1.008 0.483407 -2.288793 -3.057150 7 H 1.0000 0 1.008 1.157017 0.175367 -5.147600 8 H 1.0000 0 1.008 -1.994565 -0.825132 -4.749455 9 C 6.0000 0 12.011 -2.727448 2.508847 -0.901566 10 C 6.0000 0 12.011 -2.797848 4.452026 0.944441 11 H 1.0000 0 1.008 -1.054715 5.112415 1.783797 12 C 6.0000 0 12.011 -5.034225 5.553076 1.693007 13 H 1.0000 0 1.008 -4.998741 7.036758 3.107185 14 C 6.0000 0 12.011 -7.324592 4.788214 0.657037 15 H 1.0000 0 1.008 -9.079657 5.654635 1.257240 16 C 6.0000 0 12.011 -7.318698 2.890991 -1.162543 17 H 1.0000 0 1.008 -9.085155 2.266526 -1.993523 18 C 6.0000 0 12.011 -5.093449 1.782281 -1.930188 19 H 1.0000 0 1.008 -5.179509 0.306483 -3.342110 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485162066667 0.00000000 0.00000000 H 2 1 0 1.090189100272 113.38857475 0.00000000 H 2 1 3 1.098227474470 111.43419959 239.38921169 H 2 1 3 1.092452956436 110.35570164 121.13724231 C 1 2 3 1.483427100936 114.64875735 208.80282617 H 6 1 2 1.097231162155 110.52229596 62.83845247 H 6 1 2 1.096569802597 110.08731739 306.63786910 H 6 1 2 1.087152550368 114.67013204 185.12812742 C 1 2 3 1.414821585347 122.00089039 30.73591274 C 10 1 2 1.418811366974 121.56292117 4.21853259 H 11 10 1 1.081794653276 119.63191330 0.89140089 C 11 10 1 1.377288870981 121.81544909 180.25809380 H 13 11 10 1.084809400587 119.32157835 180.17059932 C 13 11 10 1.390440719720 120.82693596 0.08288129 H 15 13 11 1.083351167623 120.56304313 179.75366946 C 15 13 11 1.391078477599 118.75338557 359.76242608 H 17 15 13 1.084600903577 119.90701170 179.97274167 C 17 15 13 1.376903315578 120.90765453 0.04862620 H 19 17 15 1.081764328235 118.38424726 179.64434412 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.806549570489 0.00000000 0.00000000 H 2 1 0 2.060158833701 113.38857475 0.00000000 H 2 1 3 2.075349159496 111.43419959 239.38921169 H 2 1 3 2.064436901856 110.35570164 121.13724231 C 1 2 3 2.803270960407 114.64875735 208.80282617 H 6 1 2 2.073466402078 110.52229596 62.83845247 H 6 1 2 2.072216613637 110.08731739 306.63786910 H 6 1 2 2.054420585989 114.67013204 185.12812742 C 1 2 3 2.673625324667 122.00089039 30.73591274 C 10 1 2 2.681164919274 121.56292117 4.21853259 H 11 10 1 2.044295627831 119.63191330 0.89140089 C 11 10 1 2.602698773451 121.81544909 180.25809380 H 13 11 10 2.049992674612 119.32157835 180.17059932 C 13 11 10 2.627552165724 120.82693596 0.08288129 H 15 13 11 2.047237013672 120.56304313 179.75366946 C 15 13 11 2.628757353454 118.75338557 359.76242608 H 17 15 13 2.049598672364 119.90701170 179.97274167 C 17 15 13 2.601970179331 120.90765453 0.04862620 H 19 17 15 2.044238321810 118.38424726 179.64434412 ************************************************************ * 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 ... 8.320e-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) ... 21622 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21622 Total number of batches ... 346 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 100.16 (70.04%) Average number of basis functions per batch ... 246.91 (71.57%) Average number of large shells per batch ... 79.64 (79.52%) Average number of large basis fcns per batch ... 194.22 (78.66%) Maximum spatial batch extension ... 16.33, 17.62, 16.70 au Average spatial batch extension ... 0.34, 0.38, 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) ... 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 ... 101.67 (71.10%) Average number of basis functions per batch ... 251.67 (72.95%) Average number of large shells per batch ... 81.67 (80.33%) Average number of large basis fcns per batch ... 198.89 (79.03%) Maximum spatial batch extension ... 14.90, 13.76, 12.87 au Average spatial batch extension ... 0.41, 0.39, 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) ... 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 ... 102.52 (71.69%) Average number of basis functions per batch ... 253.83 (73.57%) Average number of large shells per batch ... 82.22 (80.20%) Average number of large basis fcns per batch ... 201.43 (79.36%) Maximum spatial batch extension ... 9.99, 18.38, 14.36 au Average spatial batch extension ... 0.33, 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) ... 18872 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18872 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 ... 101.55 (71.01%) Average number of basis functions per batch ... 250.95 (72.74%) Average number of large shells per batch ... 81.15 (79.91%) Average number of large basis fcns per batch ... 198.30 (79.02%) Maximum spatial batch extension ... 19.37, 17.88, 13.52 au Average spatial batch extension ... 0.35, 0.36, 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 ... 618 GEPOL Volume ... 1130.1173 GEPOL Surface-area ... 620.0031 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 -348.8659392458 0.000000000000 0.00097076 0.00001959 0.0038490 0.005647397 1 -348.8662225079 -0.000283262106 0.00157957 0.00003505 0.0034683 0.005104146 2 -348.8666858632 -0.000463355320 0.00251984 0.00005618 0.0027727 0.004086186 3 -348.8672151644 -0.000529301128 0.00374653 0.00008469 0.0016631 0.002452041 *** 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 -348.86751331 -0.0002981424 0.000025 0.000025 0.000039 0.000001 *** Restarting incremental Fock matrix formation *** 5 -348.86751333 -0.0000000234 0.000005 0.000018 0.000011 0.000000 6 -348.86751333 0.0000000031 0.000007 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) ... 84192 ( 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 ... 84192 Total number of batches ... 1325 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.36 (66.68%) Average number of basis functions per batch ... 234.01 (67.83%) Average number of large shells per batch ... 74.46 (78.08%) Average number of large basis fcns per batch ... 179.99 (76.92%) Maximum spatial batch extension ... 14.82, 18.85, 15.13 au Average spatial batch extension ... 0.24, 0.25, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000820120 Integrated number of electrons ... 65.000220658 Previous integrated no of electrons ... 64.994311696 Old exchange energy = -5.875345474 Eh New exchange energy = -5.875359989 Eh Exchange energy change after final integration = -0.000014514 Eh Total energy after final integration = -348.868347963 Eh Final COS-X integration done in = 4.221 sec Total Energy : -348.86834796 Eh -9493.19037 eV Last Energy change ... -2.1480e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765187 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015187 Total SCF time: 0 days 0 hours 0 min 27 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868347963413 ------------------------- -------------------- ************************************************************ * 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 : 0.000110148 0.000516288 0.000643778 2 C : 0.000143709 -0.000389044 -0.001097150 3 H : -0.000062154 -0.000089682 0.000050476 4 H : -0.000263644 0.000164460 0.000339581 5 H : -0.000333483 -0.000279165 0.000532512 6 C : 0.000295633 -0.000046337 -0.000281379 7 H : -0.000024582 -0.000034894 -0.000002546 8 H : -0.000257692 -0.000084543 -0.000024263 9 H : -0.000166111 -0.000128224 -0.000235084 10 C : 0.000302422 -0.000096008 -0.000058110 11 C : -0.000062220 0.000145497 -0.000058404 12 H : -0.000137928 -0.000046038 0.000078451 13 C : 0.000140374 -0.000059292 -0.000084779 14 H : -0.000011587 -0.000039460 0.000040696 15 C : -0.000172433 0.000129689 0.000066683 16 H : -0.000043893 0.000019243 -0.000004120 17 C : -0.000083650 -0.000127505 -0.000097087 18 H : -0.000055221 0.000065666 -0.000053280 19 C : -0.000366845 -0.000247470 0.000198382 20 H : -0.000107449 0.000160516 -0.000004534 Difference to translation invariance: : -0.0011566056 -0.0004663021 -0.0000501759 Norm of the cartesian gradient ... 0.0019168102 RMS gradient ... 0.0002474591 MAX gradient ... 0.0010971497 ------- TIMINGS ------- Total SCF gradient time ... 8.487 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.6%) RI-J Coulomb gradient .... 0.786 sec ( 9.3%) COSX gradient .... 4.258 sec ( 50.2%) XC gradient .... 2.351 sec ( 27.7%) CPCM gradient .... 0.455 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 .... -348.868347963 Eh Current gradient norm .... 0.001916810 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 .... 0.997283621 Lowest eigenvalues of augmented Hessian: -0.000028137 0.001431270 0.005795732 0.013135749 0.019897144 Length of the computed step .... 0.073857802 The final length of the internal step .... 0.073857802 Converting the step to cartesian space: Initial RMS(Int)= 0.0076586972 Transforming coordinates: Iter 0: RMS(Cart)= 0.0232830947 RMS(Int)= 0.0076563508 Iter 1: RMS(Cart)= 0.0001760057 RMS(Int)= 0.0000816072 Iter 2: RMS(Cart)= 0.0000026425 RMS(Int)= 0.0000010958 Iter 3: RMS(Cart)= 0.0000000426 RMS(Int)= 0.0000000224 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000177671 0.0000050000 NO RMS gradient 0.0001395050 0.0001000000 NO MAX gradient 0.0005036181 0.0003000000 NO RMS step 0.0076586972 0.0020000000 NO MAX step 0.0281066929 0.0040000000 NO ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.16 Max(Dihed) 1.61 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 -0.000400 0.0003 1.4855 2. B(H 2,C 1) 1.0902 0.000032 0.0000 1.0902 3. B(H 3,C 1) 1.0982 -0.000067 -0.0000 1.0982 4. B(H 4,C 1) 1.0925 -0.000032 0.0001 1.0925 5. B(C 5,C 0) 1.4834 0.000504 -0.0005 1.4829 6. B(H 6,C 5) 1.0972 0.000029 0.0001 1.0974 7. B(H 7,C 5) 1.0966 -0.000135 0.0001 1.0967 8. B(H 8,C 5) 1.0872 0.000205 -0.0002 1.0870 9. B(C 9,C 0) 1.4148 0.000049 -0.0001 1.4147 10. B(C 10,C 9) 1.4188 0.000083 0.0000 1.4188 11. B(H 11,C 10) 1.0818 -0.000053 0.0001 1.0819 12. B(C 12,C 10) 1.3773 -0.000099 0.0001 1.3774 13. B(H 13,C 12) 1.0848 0.000008 -0.0000 1.0848 14. B(C 14,C 12) 1.3904 0.000078 -0.0001 1.3903 15. B(H 15,C 14) 1.0834 0.000005 0.0000 1.0834 16. B(C 16,C 14) 1.3911 0.000098 -0.0001 1.3910 17. B(H 17,C 16) 1.0846 0.000002 -0.0000 1.0846 18. B(C 18,C 16) 1.3769 0.000014 -0.0001 1.3768 19. B(C 18,C 9) 1.4183 0.000323 -0.0001 1.4182 20. B(H 19,C 18) 1.0818 -0.000118 0.0002 1.0820 21. A(C 5,C 0,C 9) 123.32 0.000267 -0.10 123.22 22. A(C 1,C 0,C 9) 122.00 -0.000074 0.16 122.17 23. A(C 1,C 0,C 5) 114.65 -0.000192 -0.00 114.64 24. A(H 3,C 1,H 4) 106.62 0.000380 -0.03 106.59 25. A(H 2,C 1,H 3) 106.86 -0.000154 0.02 106.88 26. A(H 2,C 1,H 4) 107.87 -0.000199 -0.02 107.85 27. A(C 0,C 1,H 4) 110.36 0.000014 0.03 110.38 28. A(C 0,C 1,H 3) 111.43 0.000162 0.01 111.44 29. A(C 0,C 1,H 2) 113.39 -0.000184 -0.00 113.39 30. A(H 7,C 5,H 8) 107.62 -0.000181 0.06 107.68 31. A(H 6,C 5,H 8) 107.96 -0.000044 -0.02 107.94 32. A(C 0,C 5,H 8) 114.67 0.000216 -0.02 114.65 33. A(H 6,C 5,H 7) 105.54 -0.000011 -0.02 105.52 34. A(C 0,C 5,H 7) 110.09 0.000077 -0.05 110.04 35. A(C 0,C 5,H 6) 110.52 -0.000078 0.04 110.56 36. A(C 10,C 9,C 18) 115.95 -0.000170 0.01 115.95 37. A(C 0,C 9,C 18) 122.49 0.000271 -0.09 122.41 38. A(C 0,C 9,C 10) 121.56 -0.000101 0.08 121.64 39. A(H 11,C 10,C 12) 118.55 -0.000122 0.01 118.56 40. A(C 9,C 10,C 12) 121.82 0.000069 -0.01 121.81 41. A(C 9,C 10,H 11) 119.63 0.000053 -0.00 119.63 42. A(H 13,C 12,C 14) 119.85 -0.000028 -0.00 119.85 43. A(C 10,C 12,C 14) 120.83 0.000104 -0.00 120.82 44. A(C 10,C 12,H 13) 119.32 -0.000076 0.01 119.33 45. A(H 15,C 14,C 16) 120.68 0.000031 -0.00 120.68 46. A(C 12,C 14,C 16) 118.75 -0.000067 0.01 118.76 47. A(C 12,C 14,H 15) 120.56 0.000036 -0.01 120.56 48. A(H 17,C 16,C 18) 119.19 0.000013 0.00 119.19 49. A(C 14,C 16,C 18) 120.91 -0.000022 -0.00 120.90 50. A(C 14,C 16,H 17) 119.91 0.000009 -0.00 119.91 51. A(C 9,C 18,C 16) 121.75 0.000085 0.00 121.75 52. A(C 16,C 18,H 19) 118.38 -0.000096 0.01 118.40 53. A(C 9,C 18,H 19) 119.86 0.000012 -0.02 119.85 54. D(H 4,C 1,C 0,C 9) 151.87 -0.000396 0.00 151.88 55. D(H 4,C 1,C 0,C 5) -30.06 -0.000344 0.06 -30.00 56. D(H 2,C 1,C 0,C 9) 30.74 -0.000022 0.01 30.74 57. D(H 2,C 1,C 0,C 5) -151.20 0.000030 0.07 -151.13 58. D(H 3,C 1,C 0,C 5) 88.19 0.000241 0.03 88.22 59. D(H 3,C 1,C 0,C 9) -89.87 0.000190 -0.03 -89.90 60. D(H 6,C 5,C 0,C 1) 62.84 -0.000092 1.14 63.98 61. D(H 8,C 5,C 0,C 1) -174.87 -0.000053 1.15 -173.72 62. D(H 8,C 5,C 0,C 9) 3.17 -0.000008 1.15 4.32 63. D(H 7,C 5,C 0,C 1) -53.36 -0.000078 1.17 -52.19 64. D(H 7,C 5,C 0,C 9) 124.68 -0.000033 1.18 125.85 65. D(H 6,C 5,C 0,C 9) -119.12 -0.000047 1.15 -117.98 66. D(C 18,C 9,C 0,C 1) -175.77 0.000200 -1.57 -177.34 67. D(C 10,C 9,C 0,C 5) -173.68 0.000136 -1.55 -175.23 68. D(C 10,C 9,C 0,C 1) 4.22 0.000183 -1.51 2.71 69. D(C 18,C 9,C 0,C 5) 6.33 0.000154 -1.61 4.72 70. D(C 12,C 10,C 9,C 18) 0.25 -0.000028 0.09 0.33 71. D(C 12,C 10,C 9,C 0) -179.74 -0.000012 0.03 -179.71 72. D(H 11,C 10,C 9,C 18) -179.12 -0.000037 0.03 -179.09 73. D(H 11,C 10,C 9,C 0) 0.89 -0.000021 -0.03 0.87 74. D(C 14,C 12,C 10,H 11) 179.46 0.000018 -0.03 179.43 75. D(C 14,C 12,C 10,C 9) 0.08 0.000008 -0.08 -0.00 76. D(H 13,C 12,C 10,H 11) -0.46 0.000005 -0.01 -0.47 77. D(H 13,C 12,C 10,C 9) -179.83 -0.000005 -0.07 -179.90 78. D(C 16,C 14,C 12,H 13) 179.67 0.000022 0.01 179.68 79. D(C 16,C 14,C 12,C 10) -0.24 0.000010 0.02 -0.22 80. D(H 15,C 14,C 12,H 13) -0.33 0.000018 0.02 -0.32 81. D(H 15,C 14,C 12,C 10) 179.75 0.000005 0.03 179.78 82. D(C 18,C 16,C 14,C 12) 0.05 -0.000006 0.04 0.09 83. D(H 17,C 16,C 14,H 15) -0.02 0.000025 -0.02 -0.04 84. D(H 17,C 16,C 14,C 12) 179.97 0.000020 -0.01 179.96 85. D(C 18,C 16,C 14,H 15) -179.94 -0.000001 0.03 -179.91 86. D(H 19,C 18,C 16,H 17) -0.28 0.000020 -0.05 -0.33 87. D(C 9,C 18,C 16,H 17) -179.62 -0.000042 0.02 -179.61 88. D(C 9,C 18,C 16,C 14) 0.30 -0.000015 -0.03 0.27 89. D(H 19,C 18,C 9,C 10) -179.77 -0.000031 0.04 -179.73 90. D(H 19,C 18,C 9,C 0) 0.22 -0.000047 0.10 0.32 91. D(H 19,C 18,C 16,C 14) 179.64 0.000047 -0.11 179.54 92. D(C 16,C 18,C 9,C 10) -0.44 0.000032 -0.03 -0.46 93. D(C 16,C 18,C 9,C 0) 179.55 0.000015 0.03 179.58 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.224164 0.730968 -0.875292 C 1.074481 1.087640 -0.248393 H 0.983869 1.381661 0.797506 H 1.557980 1.922248 -0.773513 H 1.766495 0.243835 -0.300369 C -0.128401 -0.260993 -1.973396 H 0.237358 -1.223092 -1.592904 H 0.615368 0.064989 -2.710472 H -1.060198 -0.442623 -2.502789 C -1.442356 1.328989 -0.475562 C -1.482899 2.347340 0.511568 H -0.562190 2.690062 0.964626 C -2.667587 2.927780 0.907530 H -2.651751 3.704401 1.664765 C -3.877012 2.531679 0.347732 H -4.806648 2.988658 0.664900 C -3.870394 1.538562 -0.626236 H -4.803298 1.214920 -1.074900 C -2.691828 0.953393 -1.031500 H -2.734496 0.179524 -1.786522 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.423609 1.381329 -1.654063 1 C 6.0000 0 12.011 2.030476 2.055342 -0.469395 2 H 1.0000 0 1.008 1.859242 2.610962 1.507069 3 H 1.0000 0 1.008 2.944155 3.632523 -1.461727 4 H 1.0000 0 1.008 3.338193 0.460781 -0.567616 5 C 6.0000 0 12.011 -0.242642 -0.493205 -3.729177 6 H 1.0000 0 1.008 0.448541 -2.311309 -3.010153 7 H 1.0000 0 1.008 1.162877 0.122811 -5.122050 8 H 1.0000 0 1.008 -2.003484 -0.836436 -4.729585 9 C 6.0000 0 12.011 -2.725658 2.511425 -0.898682 10 C 6.0000 0 12.011 -2.802274 4.435830 0.966724 11 H 1.0000 0 1.008 -1.062384 5.083480 1.822878 12 C 6.0000 0 12.011 -5.041009 5.532702 1.714982 13 H 1.0000 0 1.008 -5.011083 7.000303 3.145949 14 C 6.0000 0 12.011 -7.326490 4.784180 0.657119 15 H 1.0000 0 1.008 -9.083249 5.647745 1.256479 16 C 6.0000 0 12.011 -7.313984 2.907460 -1.183414 17 H 1.0000 0 1.008 -9.076918 2.295867 -2.031266 18 C 6.0000 0 12.011 -5.086818 1.801651 -1.949252 19 H 1.0000 0 1.008 -5.167448 0.339251 -3.376037 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485495668998 0.00000000 0.00000000 H 2 1 0 1.090213493802 113.38785212 0.00000000 H 2 1 3 1.098222110246 111.44210471 239.35442693 H 2 1 3 1.092516290592 110.37845467 121.13015780 C 1 2 3 1.482898343475 114.62409386 208.85351905 H 6 1 2 1.097355140238 110.56360655 63.96707471 H 6 1 2 1.096693953628 110.03857804 307.79619620 H 6 1 2 1.086965016449 114.65005785 186.25767143 C 1 2 3 1.414710363734 122.14356338 30.75750264 C 10 1 2 1.418840867785 121.64024332 2.70357243 H 11 10 1 1.081862154733 119.63062604 0.86456054 C 11 10 1 1.377381631619 121.80570945 180.29023977 H 13 11 10 1.084802325218 119.32758403 180.09862925 C 13 11 10 1.390315098125 120.82301964 0.00000000 H 15 13 11 1.083351180157 120.55795038 179.78179815 C 15 13 11 1.391021152802 118.76294811 359.78093934 H 17 15 13 1.084598358111 119.90683889 179.96041439 C 17 15 13 1.376836174585 120.90407628 0.08867183 H 19 17 15 1.082012815506 118.39903832 179.53887202 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.807179987533 0.00000000 0.00000000 H 2 1 0 2.060204930791 113.38785212 0.00000000 H 2 1 3 2.075339022582 111.44210471 239.35442693 H 2 1 3 2.064556586067 110.37845467 121.13015780 C 1 2 3 2.802271753613 114.62409386 208.85351905 H 6 1 2 2.073700686700 110.56360655 63.96707471 H 6 1 2 2.072451225085 110.03857804 307.79619620 H 6 1 2 2.054066198243 114.65005785 186.25767143 C 1 2 3 2.673415146278 122.14356338 30.75750264 C 10 1 2 2.681220667728 121.64024332 2.70357243 H 11 10 1 2.044423187100 119.63062604 0.86456054 C 11 10 1 2.602874065653 121.80570945 180.29023977 H 13 11 10 2.049979304103 119.32758403 180.09862925 C 13 11 10 2.627314775312 120.82301964 0.00000000 H 15 13 11 2.047237037357 120.55795038 179.78179815 C 15 13 11 2.628649025287 118.76294811 359.78093934 H 17 15 13 2.049593862131 119.90683889 179.96041439 C 17 15 13 2.601843301241 120.90407628 0.08867183 H 19 17 15 2.044707894700 118.39903832 179.53887202 ************************************************************ * 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 ... 8.319e-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) ... 21631 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21631 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 ... 100.20 (70.07%) Average number of basis functions per batch ... 246.73 (71.52%) Average number of large shells per batch ... 79.58 (79.42%) Average number of large basis fcns per batch ... 194.11 (78.67%) Maximum spatial batch extension ... 17.96, 16.77, 16.73 au Average spatial batch extension ... 0.37, 0.38, 0.37 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) ... 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 ... 135 Average number of points per batch ... 59 Average number of grid points per atom ... 401 Average number of shells per batch ... 102.06 (71.37%) Average number of basis functions per batch ... 253.06 (73.35%) Average number of large shells per batch ... 81.94 (80.29%) Average number of large basis fcns per batch ... 200.39 (79.19%) Maximum spatial batch extension ... 11.05, 12.66, 13.75 au Average spatial batch extension ... 0.37, 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 ... 102.64 (71.77%) Average number of basis functions per batch ... 253.73 (73.54%) Average number of large shells per batch ... 82.59 (80.47%) Average number of large basis fcns per batch ... 202.14 (79.67%) Maximum spatial batch extension ... 10.38, 14.95, 14.30 au Average spatial batch extension ... 0.34, 0.35, 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) ... 18871 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18871 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 ... 100.97 (70.61%) Average number of basis functions per batch ... 249.43 (72.30%) Average number of large shells per batch ... 80.23 (79.45%) Average number of large basis fcns per batch ... 195.33 (78.31%) Maximum spatial batch extension ... 17.08, 15.94, 16.33 au Average spatial batch extension ... 0.36, 0.37, 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) Time for X-Grid setup = 0.308 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 ... 617 GEPOL Volume ... 1129.8998 GEPOL Surface-area ... 619.7132 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 -348.8670716101 0.000000000000 0.00042321 0.00000824 0.0018218 0.003083697 1 -348.8671491548 -0.000077544770 0.00061582 0.00001470 0.0016401 0.002785127 2 -348.8672770308 -0.000127876024 0.00096369 0.00002338 0.0013121 0.002229007 3 -348.8674233822 -0.000146351340 0.00143830 0.00003505 0.0007870 0.001337462 *** 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 -348.86750601 -0.0000826245 0.000018 0.000018 0.000024 0.000000 *** Restarting incremental Fock matrix formation *** 5 -348.86750602 -0.0000000119 0.000007 0.000037 0.000014 0.000000 6 -348.86750602 -0.0000000053 0.000010 0.000020 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84210 ( 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 ... 84210 Total number of batches ... 1327 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.69 (66.92%) Average number of basis functions per batch ... 234.46 (67.96%) Average number of large shells per batch ... 74.53 (77.89%) Average number of large basis fcns per batch ... 180.20 (76.86%) Maximum spatial batch extension ... 14.83, 17.05, 15.10 au Average spatial batch extension ... 0.24, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000823303 Integrated number of electrons ... 65.000213612 Previous integrated no of electrons ... 64.994361037 Old exchange energy = -5.875374973 Eh New exchange energy = -5.875389905 Eh Exchange energy change after final integration = -0.000014933 Eh Total energy after final integration = -348.868344267 Eh Final COS-X integration done in = 4.216 sec Total Energy : -348.86834427 Eh -9493.19027 eV Last Energy change ... -7.4432e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765220 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015220 Total SCF time: 0 days 0 hours 0 min 28 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868344267176 ------------------------- -------------------- ************************************************************ * 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 : 0.000006831 0.000293607 0.000582109 2 C : 0.000369834 -0.000179748 -0.001346373 3 H : -0.000170266 -0.000099920 0.000097776 4 H : -0.000102894 0.000167783 0.000347496 5 H : -0.000254871 -0.000240642 0.000507963 6 C : -0.000214965 -0.000207513 0.000249093 7 H : -0.000046848 -0.000053793 -0.000105046 8 H : -0.000075630 0.000051771 -0.000034379 9 H : -0.000221518 0.000009095 -0.000145723 10 C : -0.000015850 -0.000148809 -0.000079085 11 C : -0.000081833 -0.000087102 0.000050932 12 H : -0.000043335 -0.000036702 0.000047360 13 C : -0.000131052 -0.000054363 -0.000044764 14 H : -0.000022887 -0.000028297 0.000020000 15 C : -0.000003975 0.000068751 0.000062017 16 H : -0.000038777 0.000019500 -0.000014034 17 C : -0.000060198 -0.000022154 -0.000075945 18 H : -0.000053636 0.000037754 -0.000028209 19 C : -0.000059286 0.000139466 -0.000004184 20 H : 0.000001953 -0.000108551 -0.000134678 Difference to translation invariance: : -0.0012192058 -0.0004798675 -0.0000476741 Norm of the cartesian gradient ... 0.0018430012 RMS gradient ... 0.0002379304 MAX gradient ... 0.0013463727 ------- TIMINGS ------- Total SCF gradient time ... 8.491 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.141 sec ( 1.7%) RI-J Coulomb gradient .... 0.794 sec ( 9.4%) COSX gradient .... 4.279 sec ( 50.4%) XC gradient .... 2.365 sec ( 27.9%) CPCM gradient .... 0.454 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.013 sec ( 0.1%) Potential .... 0.441 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 .... -348.868344267 Eh Current gradient norm .... 0.001843001 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 .... 0.999575649 Lowest eigenvalues of augmented Hessian: -0.000007746 0.001279715 0.008733194 0.013195643 0.019869555 Length of the computed step .... 0.029141756 The final length of the internal step .... 0.029141756 Converting the step to cartesian space: Initial RMS(Int)= 0.0030218594 Transforming coordinates: Iter 0: RMS(Cart)= 0.0087581501 RMS(Int)= 0.0030210169 Iter 1: RMS(Cart)= 0.0000362782 RMS(Int)= 0.0000255258 Iter 2: RMS(Cart)= 0.0000003868 RMS(Int)= 0.0000002261 Iter 3: RMS(Cart)= 0.0000000046 RMS(Int)= 0.0000000035 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000036962 0.0000050000 YES RMS gradient 0.0001368519 0.0001000000 NO MAX gradient 0.0005811544 0.0003000000 NO RMS step 0.0030218594 0.0020000000 NO MAX step 0.0104566099 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.08 Max(Dihed) 0.60 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4855 -0.000116 0.0003 1.4858 2. B(H 2,C 1) 1.0902 0.000079 -0.0001 1.0901 3. B(H 3,C 1) 1.0982 0.000006 0.0000 1.0982 4. B(H 4,C 1) 1.0925 -0.000010 0.0000 1.0925 5. B(C 5,C 0) 1.4829 0.000039 -0.0002 1.4827 6. B(H 6,C 5) 1.0974 0.000001 0.0001 1.0974 7. B(H 7,C 5) 1.0967 0.000038 -0.0001 1.0966 8. B(H 8,C 5) 1.0870 0.000185 -0.0001 1.0868 9. B(C 9,C 0) 1.4147 -0.000172 0.0001 1.4148 10. B(C 10,C 9) 1.4188 -0.000004 -0.0000 1.4188 11. B(H 11,C 10) 1.0819 0.000022 -0.0000 1.0819 12. B(C 12,C 10) 1.3774 0.000024 -0.0000 1.3774 13. B(H 13,C 12) 1.0848 0.000003 -0.0000 1.0848 14. B(C 14,C 12) 1.3903 -0.000038 0.0001 1.3904 15. B(H 15,C 14) 1.0834 -0.000004 -0.0000 1.0834 16. B(C 16,C 14) 1.3910 0.000059 -0.0000 1.3910 17. B(H 17,C 16) 1.0846 -0.000004 0.0000 1.0846 18. B(C 18,C 16) 1.3768 -0.000022 0.0000 1.3769 19. B(C 18,C 9) 1.4182 -0.000044 -0.0001 1.4181 20. B(H 19,C 18) 1.0820 0.000161 -0.0001 1.0819 21. A(C 5,C 0,C 9) 123.20 -0.000581 0.07 123.27 22. A(C 1,C 0,C 9) 122.14 0.000468 -0.08 122.07 23. A(C 1,C 0,C 5) 114.62 0.000113 -0.01 114.62 24. A(H 3,C 1,H 4) 106.58 0.000241 -0.02 106.56 25. A(H 2,C 1,H 3) 106.88 -0.000144 0.03 106.91 26. A(H 2,C 1,H 4) 107.85 -0.000157 0.03 107.88 27. A(C 0,C 1,H 4) 110.38 0.000086 -0.03 110.35 28. A(C 0,C 1,H 3) 111.44 0.000354 -0.05 111.39 29. A(C 0,C 1,H 2) 113.39 -0.000364 0.03 113.42 30. A(H 7,C 5,H 8) 107.68 -0.000013 0.03 107.71 31. A(H 6,C 5,H 8) 107.94 -0.000007 -0.01 107.94 32. A(C 0,C 5,H 8) 114.65 -0.000019 -0.02 114.63 33. A(H 6,C 5,H 7) 105.52 -0.000013 0.00 105.52 34. A(C 0,C 5,H 7) 110.04 -0.000110 0.02 110.06 35. A(C 0,C 5,H 6) 110.56 0.000158 -0.02 110.54 36. A(C 10,C 9,C 18) 115.95 0.000037 0.01 115.96 37. A(C 0,C 9,C 18) 122.41 -0.000342 0.03 122.44 38. A(C 0,C 9,C 10) 121.64 0.000305 -0.04 121.60 39. A(H 11,C 10,C 12) 118.56 0.000003 0.01 118.57 40. A(C 9,C 10,C 12) 121.81 -0.000054 0.00 121.81 41. A(C 9,C 10,H 11) 119.63 0.000051 -0.01 119.62 42. A(H 13,C 12,C 14) 119.85 -0.000000 0.00 119.85 43. A(C 10,C 12,C 14) 120.82 0.000033 -0.01 120.81 44. A(C 10,C 12,H 13) 119.33 -0.000032 0.01 119.33 45. A(H 15,C 14,C 16) 120.68 -0.000001 -0.00 120.68 46. A(C 12,C 14,C 16) 118.76 -0.000001 0.00 118.77 47. A(C 12,C 14,H 15) 120.56 0.000002 -0.00 120.56 48. A(H 17,C 16,C 18) 119.19 0.000015 -0.00 119.19 49. A(C 14,C 16,C 18) 120.90 -0.000034 0.01 120.91 50. A(C 14,C 16,H 17) 119.91 0.000019 -0.00 119.90 51. A(C 9,C 18,C 16) 121.75 0.000020 -0.01 121.74 52. A(C 16,C 18,H 19) 118.40 0.000070 0.00 118.40 53. A(C 9,C 18,H 19) 119.85 -0.000090 0.01 119.86 54. D(H 4,C 1,C 0,C 9) 151.89 -0.000370 0.02 151.91 55. D(H 4,C 1,C 0,C 5) -30.02 -0.000378 0.08 -29.93 56. D(H 2,C 1,C 0,C 9) 30.76 0.000025 -0.03 30.73 57. D(H 2,C 1,C 0,C 5) -151.15 0.000016 0.04 -151.11 58. D(H 3,C 1,C 0,C 5) 88.21 0.000202 0.01 88.22 59. D(H 3,C 1,C 0,C 9) -89.89 0.000210 -0.06 -89.95 60. D(H 6,C 5,C 0,C 1) 63.97 -0.000058 0.52 64.49 61. D(H 8,C 5,C 0,C 1) -173.74 0.000043 0.48 -173.26 62. D(H 8,C 5,C 0,C 9) 4.33 0.000056 0.56 4.89 63. D(H 7,C 5,C 0,C 1) -52.20 -0.000071 0.51 -51.69 64. D(H 7,C 5,C 0,C 9) 125.87 -0.000057 0.59 126.46 65. D(H 6,C 5,C 0,C 9) -117.96 -0.000044 0.60 -117.36 66. D(C 18,C 9,C 0,C 1) -177.34 -0.000079 0.53 -176.81 67. D(C 10,C 9,C 0,C 5) -175.23 -0.000083 0.44 -174.79 68. D(C 10,C 9,C 0,C 1) 2.70 -0.000077 0.54 3.24 69. D(C 18,C 9,C 0,C 5) 4.73 -0.000085 0.44 5.16 70. D(C 12,C 10,C 9,C 18) 0.33 -0.000000 -0.01 0.32 71. D(C 12,C 10,C 9,C 0) -179.71 -0.000002 -0.02 -179.73 72. D(H 11,C 10,C 9,C 18) -179.09 -0.000001 0.03 -179.07 73. D(H 11,C 10,C 9,C 0) 0.86 -0.000002 0.02 0.89 74. D(C 14,C 12,C 10,H 11) 179.43 0.000003 -0.01 179.42 75. D(C 14,C 12,C 10,C 9) -0.00 0.000002 0.03 0.02 76. D(H 13,C 12,C 10,H 11) -0.47 0.000001 -0.00 -0.47 77. D(H 13,C 12,C 10,C 9) -179.90 -0.000000 0.04 -179.86 78. D(C 16,C 14,C 12,H 13) 179.68 0.000000 -0.02 179.66 79. D(C 16,C 14,C 12,C 10) -0.22 -0.000001 -0.01 -0.23 80. D(H 15,C 14,C 12,H 13) -0.32 0.000000 -0.02 -0.34 81. D(H 15,C 14,C 12,C 10) 179.78 -0.000002 -0.01 179.77 82. D(C 18,C 16,C 14,C 12) 0.09 -0.000000 -0.01 0.08 83. D(H 17,C 16,C 14,H 15) -0.04 -0.000004 -0.02 -0.06 84. D(H 17,C 16,C 14,C 12) 179.96 -0.000004 -0.02 179.94 85. D(C 18,C 16,C 14,H 15) -179.91 -0.000000 -0.01 -179.93 86. D(H 19,C 18,C 16,H 17) -0.33 0.000001 -0.01 -0.34 87. D(C 9,C 18,C 16,H 17) -179.61 0.000005 0.03 -179.58 88. D(C 9,C 18,C 16,C 14) 0.27 0.000002 0.02 0.29 89. D(H 19,C 18,C 9,C 10) -179.73 0.000002 0.02 -179.71 90. D(H 19,C 18,C 9,C 0) 0.32 0.000003 0.03 0.34 91. D(H 19,C 18,C 16,C 14) 179.54 -0.000003 -0.01 179.53 92. D(C 16,C 18,C 9,C 10) -0.46 -0.000002 -0.01 -0.47 93. D(C 16,C 18,C 9,C 0) 179.58 -0.000001 -0.01 179.57 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.224622 0.731179 -0.876806 C 1.072679 1.084838 -0.244672 H 0.979865 1.374823 0.802045 H 1.557593 1.920984 -0.766044 H 1.764387 0.240901 -0.298961 C -0.126291 -0.257147 -1.977703 H 0.228794 -1.223365 -1.597267 H 0.626404 0.065759 -2.706847 H -1.054786 -0.429964 -2.515538 C -1.442996 1.328653 -0.476509 C -1.482187 2.350150 0.507371 H -0.560551 2.695443 0.956563 C -2.666415 2.930876 0.904221 H -2.649521 3.710397 1.658438 C -3.876807 2.531413 0.348772 H -4.806177 2.988431 0.666664 C -3.871494 1.534949 -0.621739 H -4.805199 1.208556 -1.066738 C -2.693298 0.949810 -1.028204 H -2.737048 0.173256 -1.780267 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.424475 1.381727 -1.656923 1 C 6.0000 0 12.011 2.027069 2.050047 -0.462363 2 H 1.0000 0 1.008 1.851676 2.598038 1.515645 3 H 1.0000 0 1.008 2.943424 3.630133 -1.447614 4 H 1.0000 0 1.008 3.334208 0.455238 -0.564954 5 C 6.0000 0 12.011 -0.238655 -0.485938 -3.737317 6 H 1.0000 0 1.008 0.432358 -2.311825 -3.018397 7 H 1.0000 0 1.008 1.183732 0.124266 -5.115199 8 H 1.0000 0 1.008 -1.993257 -0.812514 -4.753678 9 C 6.0000 0 12.011 -2.726867 2.510791 -0.900472 10 C 6.0000 0 12.011 -2.800927 4.441140 0.958793 11 H 1.0000 0 1.008 -1.059289 5.093649 1.807642 12 C 6.0000 0 12.011 -5.038794 5.538554 1.708729 13 H 1.0000 0 1.008 -5.006869 7.011633 3.133993 14 C 6.0000 0 12.011 -7.326103 4.783678 0.659083 15 H 1.0000 0 1.008 -9.082358 5.647317 1.259813 16 C 6.0000 0 12.011 -7.316064 2.900633 -1.174916 17 H 1.0000 0 1.008 -9.080509 2.283839 -2.015843 18 C 6.0000 0 12.011 -5.089596 1.794880 -1.943024 19 H 1.0000 0 1.008 -5.172272 0.327406 -3.364217 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485818777048 0.00000000 0.00000000 H 2 1 0 1.090101940738 113.42140593 0.00000000 H 2 1 3 1.098230236451 111.39315180 239.32363921 H 2 1 3 1.092536620449 110.35213368 121.17478310 C 1 2 3 1.482711032736 114.62277376 208.89907823 H 6 1 2 1.097448479053 110.54421365 64.48792602 H 6 1 2 1.096571357814 110.05624120 308.31251039 H 6 1 2 1.086846490504 114.63019988 186.73821773 C 1 2 3 1.414795720090 122.07378183 30.72416091 C 10 1 2 1.418807155964 121.60344767 3.23300074 H 11 10 1 1.081855652401 119.61602292 0.88682171 C 11 10 1 1.377363052593 121.80999694 180.27185628 H 13 11 10 1.084795125273 119.33420126 180.13606171 C 13 11 10 1.390374920788 120.81336261 0.02447075 H 15 13 11 1.083351113961 120.55651593 179.77077501 C 15 13 11 1.390992522303 118.76544075 359.76980988 H 17 15 13 1.084601676898 119.90439386 179.94523532 C 17 15 13 1.376861482805 120.90947418 0.07542245 H 19 17 15 1.081919191835 118.40078559 179.53127735 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.807790573259 0.00000000 0.00000000 H 2 1 0 2.059994126052 113.42140593 0.00000000 H 2 1 3 2.075354378883 111.39315180 239.32363921 H 2 1 3 2.064595003928 110.35213368 121.17478310 C 1 2 3 2.801917787614 114.62277376 208.89907823 H 6 1 2 2.073877071499 110.54421365 64.48792602 H 6 1 2 2.072219552571 110.05624120 308.31251039 H 6 1 2 2.053842216667 114.63019988 186.73821773 C 1 2 3 2.673576446413 122.07378183 30.72416091 C 10 1 2 2.681156961619 121.60344767 3.23300074 H 11 10 1 2.044410899473 119.61602292 0.88682171 C 11 10 1 2.602838956383 121.80999694 180.27185628 H 13 11 10 2.049965698179 119.33420126 180.13606171 C 13 11 10 2.627427823763 120.81336261 0.02447075 H 15 13 11 2.047236912265 120.55651593 179.77077501 C 15 13 11 2.628594921485 118.76544075 359.76980988 H 17 15 13 2.049600133728 119.90439386 179.94523532 C 17 15 13 2.601891126846 120.90947418 0.07542245 H 19 17 15 2.044530971601 118.40078559 179.53127735 ************************************************************ * 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 ... 8.325e-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) ... 21628 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21628 Total number of batches ... 346 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 100.20 (70.07%) Average number of basis functions per batch ... 246.78 (71.53%) Average number of large shells per batch ... 79.64 (79.49%) Average number of large basis fcns per batch ... 194.22 (78.70%) Maximum spatial batch extension ... 17.96, 16.77, 16.72 au Average spatial batch extension ... 0.37, 0.39, 0.37 au Time for grid setup = 0.096 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 ... 135 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 ... 253.06 (73.35%) Average number of large shells per batch ... 82.00 (80.26%) Average number of large basis fcns per batch ... 200.44 (79.21%) Maximum spatial batch extension ... 11.05, 13.76, 13.74 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) ... 10208 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10208 Total number of batches ... 168 Average number of points per batch ... 60 Average number of grid points per atom ... 510 Average number of shells per batch ... 102.73 (71.84%) Average number of basis functions per batch ... 254.00 (73.62%) Average number of large shells per batch ... 82.59 (80.40%) Average number of large basis fcns per batch ... 201.95 (79.51%) Maximum spatial batch extension ... 10.39, 18.36, 14.32 au Average spatial batch extension ... 0.33, 0.36, 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) ... 18872 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18872 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 ... 100.90 (70.56%) Average number of basis functions per batch ... 249.15 (72.22%) Average number of large shells per batch ... 80.43 (79.71%) Average number of large basis fcns per batch ... 196.18 (78.74%) Maximum spatial batch extension ... 17.08, 15.94, 16.67 au Average spatial batch extension ... 0.38, 0.36, 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) Time for X-Grid setup = 0.341 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 ... 615 GEPOL Volume ... 1130.0462 GEPOL Surface-area ... 619.7261 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 -348.8674750600 0.000000000000 0.00013109 0.00000336 0.0007706 0.001236699 1 -348.8674878233 -0.000012763338 0.00024219 0.00000645 0.0006982 0.001117276 2 -348.8675088102 -0.000020986830 0.00038260 0.00001030 0.0005597 0.000894152 3 -348.8675327941 -0.000023983928 0.00056796 0.00001539 0.0003360 0.000536446 *** 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 -348.86754631 -0.0000135185 0.000006 0.000006 0.000006 0.000000 *** Restarting incremental Fock matrix formation *** 5 -348.86754631 0.0000000059 0.000004 0.000015 0.000006 0.000000 6 -348.86754632 -0.0000000125 0.000006 0.000010 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84203 ( 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 ... 84203 Total number of batches ... 1327 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.43 (66.74%) Average number of basis functions per batch ... 233.95 (67.81%) Average number of large shells per batch ... 74.39 (77.95%) Average number of large basis fcns per batch ... 179.89 (76.89%) Maximum spatial batch extension ... 14.83, 18.85, 14.84 au Average spatial batch extension ... 0.24, 0.24, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000801143 Integrated number of electrons ... 65.000218644 Previous integrated no of electrons ... 64.994421051 Old exchange energy = -5.875376868 Eh New exchange energy = -5.875390929 Eh Exchange energy change after final integration = -0.000014062 Eh Total energy after final integration = -348.868361523 Eh Final COS-X integration done in = 4.225 sec Total Energy : -348.86836152 Eh -9493.19074 eV Last Energy change ... 7.5056e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765210 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015210 Total SCF time: 0 days 0 hours 0 min 28 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868361523397 ------------------------- -------------------- ************************************************************ * 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 : -0.000152905 0.000080325 0.000293415 2 C : 0.000415088 -0.000123320 -0.001015882 3 H : -0.000129821 -0.000104810 0.000051589 4 H : -0.000151825 0.000140134 0.000287776 5 H : -0.000253016 -0.000241603 0.000456589 6 C : -0.000136797 -0.000096780 0.000100799 7 H : -0.000085573 -0.000025580 -0.000061433 8 H : -0.000069005 0.000005742 -0.000035753 9 H : -0.000070796 -0.000008976 -0.000067922 10 C : -0.000030064 -0.000128313 -0.000011962 11 C : -0.000077561 -0.000039895 0.000010061 12 H : -0.000047821 -0.000050138 0.000035364 13 C : -0.000058074 -0.000036835 -0.000012045 14 H : -0.000023661 -0.000026979 0.000016961 15 C : -0.000053314 0.000055382 0.000038850 16 H : -0.000038494 0.000021099 -0.000011226 17 C : -0.000043193 -0.000019544 -0.000064430 18 H : -0.000054388 0.000035221 -0.000027049 19 C : -0.000121739 0.000068839 0.000006117 20 H : -0.000050750 -0.000012149 -0.000055460 Difference to translation invariance: : -0.0012337099 -0.0005081815 -0.0000656385 Norm of the cartesian gradient ... 0.0014042796 RMS gradient ... 0.0001812917 MAX gradient ... 0.0010158818 ------- TIMINGS ------- Total SCF gradient time ... 8.483 sec One electron gradient .... 0.085 sec ( 1.0%) Prescreening matrices .... 0.142 sec ( 1.7%) RI-J Coulomb gradient .... 0.785 sec ( 9.3%) COSX gradient .... 4.262 sec ( 50.2%) XC gradient .... 2.322 sec ( 27.4%) CPCM gradient .... 0.454 sec ( 5.4%) 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 .... -348.868361523 Eh Current gradient norm .... 0.001404280 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 .... 0.999709059 Lowest eigenvalues of augmented Hessian: -0.000004690 0.001198071 0.008024680 0.013145389 0.019907056 Length of the computed step .... 0.024127516 The final length of the internal step .... 0.024127516 Converting the step to cartesian space: Initial RMS(Int)= 0.0025019068 Transforming coordinates: Iter 0: RMS(Cart)= 0.0063165447 RMS(Int)= 0.0025016896 Iter 1: RMS(Cart)= 0.0000234117 RMS(Int)= 0.0000172843 Iter 2: RMS(Cart)= 0.0000002206 RMS(Int)= 0.0000001320 Iter 3: RMS(Cart)= 0.0000000022 RMS(Int)= 0.0000000017 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000172562 0.0000050000 NO RMS gradient 0.0000787013 0.0001000000 YES MAX gradient 0.0003282802 0.0003000000 NO RMS step 0.0025019068 0.0020000000 NO MAX step 0.0096001795 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.10 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) 1.4858 0.000005 0.0002 1.4860 2. B(H 2,C 1) 1.0901 0.000034 -0.0001 1.0900 3. B(H 3,C 1) 1.0982 -0.000008 0.0000 1.0983 4. B(H 4,C 1) 1.0925 -0.000008 0.0000 1.0926 5. B(C 5,C 0) 1.4827 0.000012 -0.0001 1.4826 6. B(H 6,C 5) 1.0974 -0.000023 0.0001 1.0976 7. B(H 7,C 5) 1.0966 0.000032 -0.0002 1.0964 8. B(H 8,C 5) 1.0868 0.000018 0.0000 1.0869 9. B(C 9,C 0) 1.4148 -0.000019 0.0001 1.4149 10. B(C 10,C 9) 1.4188 0.000008 -0.0000 1.4188 11. B(H 11,C 10) 1.0819 0.000009 -0.0000 1.0819 12. B(C 12,C 10) 1.3774 -0.000001 -0.0000 1.3773 13. B(H 13,C 12) 1.0848 0.000002 -0.0000 1.0848 14. B(C 14,C 12) 1.3904 -0.000009 0.0001 1.3904 15. B(H 15,C 14) 1.0834 -0.000003 0.0000 1.0834 16. B(C 16,C 14) 1.3910 0.000047 -0.0001 1.3909 17. B(H 17,C 16) 1.0846 -0.000003 0.0000 1.0846 18. B(C 18,C 16) 1.3769 -0.000019 0.0000 1.3769 19. B(C 18,C 9) 1.4181 0.000020 -0.0001 1.4181 20. B(H 19,C 18) 1.0819 0.000038 -0.0001 1.0819 21. A(C 5,C 0,C 9) 123.28 -0.000103 0.02 123.30 22. A(C 1,C 0,C 9) 122.07 0.000137 -0.05 122.03 23. A(C 1,C 0,C 5) 114.62 -0.000034 0.01 114.64 24. A(H 3,C 1,H 4) 106.56 0.000260 -0.08 106.48 25. A(H 2,C 1,H 3) 106.91 -0.000117 0.07 106.98 26. A(H 2,C 1,H 4) 107.88 -0.000151 0.07 107.96 27. A(C 0,C 1,H 4) 110.35 0.000062 -0.04 110.31 28. A(C 0,C 1,H 3) 111.39 0.000232 -0.10 111.29 29. A(C 0,C 1,H 2) 113.42 -0.000270 0.07 113.50 30. A(H 7,C 5,H 8) 107.71 -0.000030 0.03 107.73 31. A(H 6,C 5,H 8) 107.94 -0.000017 -0.02 107.92 32. A(C 0,C 5,H 8) 114.63 0.000039 -0.04 114.59 33. A(H 6,C 5,H 7) 105.53 -0.000003 0.02 105.55 34. A(C 0,C 5,H 7) 110.06 -0.000047 0.03 110.08 35. A(C 0,C 5,H 6) 110.54 0.000053 -0.01 110.54 36. A(C 10,C 9,C 18) 115.96 -0.000023 0.01 115.97 37. A(C 0,C 9,C 18) 122.44 -0.000027 0.01 122.45 38. A(C 0,C 9,C 10) 121.60 0.000051 -0.02 121.58 39. A(H 11,C 10,C 12) 118.57 -0.000016 0.02 118.59 40. A(C 9,C 10,C 12) 121.81 0.000007 0.00 121.81 41. A(C 9,C 10,H 11) 119.62 0.000010 -0.02 119.60 42. A(H 13,C 12,C 14) 119.85 0.000004 -0.00 119.85 43. A(C 10,C 12,C 14) 120.81 0.000017 -0.01 120.80 44. A(C 10,C 12,H 13) 119.33 -0.000021 0.01 119.34 45. A(H 15,C 14,C 16) 120.68 0.000009 -0.00 120.68 46. A(C 12,C 14,C 16) 118.77 -0.000018 0.00 118.77 47. A(C 12,C 14,H 15) 120.56 0.000009 -0.00 120.55 48. A(H 17,C 16,C 18) 119.19 -0.000002 -0.00 119.19 49. A(C 14,C 16,C 18) 120.91 -0.000006 0.00 120.91 50. A(C 14,C 16,H 17) 119.90 0.000008 -0.00 119.90 51. A(C 9,C 18,C 16) 121.74 0.000023 -0.01 121.73 52. A(C 16,C 18,H 19) 118.40 0.000011 0.01 118.41 53. A(C 9,C 18,H 19) 119.86 -0.000034 0.00 119.86 54. D(H 4,C 1,C 0,C 9) 151.90 -0.000328 0.08 151.98 55. D(H 4,C 1,C 0,C 5) -29.93 -0.000326 0.16 -29.76 56. D(H 2,C 1,C 0,C 9) 30.72 0.000009 -0.04 30.69 57. D(H 2,C 1,C 0,C 5) -151.10 0.000011 0.05 -151.05 58. D(H 3,C 1,C 0,C 5) 88.22 0.000184 -0.03 88.20 59. D(H 3,C 1,C 0,C 9) -89.95 0.000182 -0.11 -90.06 60. D(H 6,C 5,C 0,C 1) 64.49 -0.000030 0.46 64.95 61. D(H 8,C 5,C 0,C 1) -173.26 0.000018 0.40 -172.86 62. D(H 8,C 5,C 0,C 9) 4.89 0.000025 0.49 5.38 63. D(H 7,C 5,C 0,C 1) -51.69 -0.000030 0.43 -51.26 64. D(H 7,C 5,C 0,C 9) 126.46 -0.000023 0.51 126.98 65. D(H 6,C 5,C 0,C 9) -117.36 -0.000023 0.55 -116.81 66. D(C 18,C 9,C 0,C 1) -176.82 -0.000023 0.38 -176.43 67. D(C 10,C 9,C 0,C 5) -174.78 -0.000024 0.27 -174.51 68. D(C 10,C 9,C 0,C 1) 3.23 -0.000020 0.37 3.60 69. D(C 18,C 9,C 0,C 5) 5.17 -0.000027 0.29 5.45 70. D(C 12,C 10,C 9,C 18) 0.32 0.000001 -0.01 0.30 71. D(C 12,C 10,C 9,C 0) -179.73 -0.000002 -0.00 -179.73 72. D(H 11,C 10,C 9,C 18) -179.07 -0.000002 0.02 -179.04 73. D(H 11,C 10,C 9,C 0) 0.89 -0.000005 0.03 0.92 74. D(C 14,C 12,C 10,H 11) 179.42 0.000003 -0.01 179.40 75. D(C 14,C 12,C 10,C 9) 0.02 0.000000 0.02 0.05 76. D(H 13,C 12,C 10,H 11) -0.47 0.000003 -0.01 -0.48 77. D(H 13,C 12,C 10,C 9) -179.86 -0.000000 0.03 -179.84 78. D(C 16,C 14,C 12,H 13) 179.66 0.000000 -0.02 179.64 79. D(C 16,C 14,C 12,C 10) -0.23 -0.000000 -0.01 -0.24 80. D(H 15,C 14,C 12,H 13) -0.34 0.000000 -0.02 -0.36 81. D(H 15,C 14,C 12,C 10) 179.77 -0.000000 -0.01 179.76 82. D(C 18,C 16,C 14,C 12) 0.08 -0.000000 -0.01 0.07 83. D(H 17,C 16,C 14,H 15) -0.06 -0.000002 -0.01 -0.06 84. D(H 17,C 16,C 14,C 12) 179.95 -0.000002 -0.01 179.94 85. D(C 18,C 16,C 14,H 15) -179.93 -0.000001 -0.01 -179.93 86. D(H 19,C 18,C 16,H 17) -0.34 0.000004 -0.01 -0.35 87. D(C 9,C 18,C 16,H 17) -179.58 0.000004 0.01 -179.57 88. D(C 9,C 18,C 16,C 14) 0.29 0.000002 0.01 0.30 89. D(H 19,C 18,C 9,C 10) -179.71 -0.000002 0.02 -179.69 90. D(H 19,C 18,C 9,C 0) 0.34 0.000000 0.01 0.35 91. D(H 19,C 18,C 16,C 14) 179.53 0.000002 -0.01 179.52 92. D(C 16,C 18,C 9,C 10) -0.47 -0.000002 -0.00 -0.48 93. D(C 16,C 18,C 9,C 0) 179.57 0.000001 -0.02 179.56 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.224660 0.731750 -0.877760 C 1.071582 1.083058 -0.241759 H 0.978027 1.370390 0.805476 H 1.557163 1.919674 -0.761841 H 1.763178 0.239191 -0.298993 C -0.125023 -0.254360 -1.980391 H 0.220380 -1.224098 -1.599640 H 0.634766 0.064925 -2.703507 H -1.051256 -0.419437 -2.524532 C -1.443244 1.328754 -0.477197 C -1.481759 2.352252 0.504608 H -0.559470 2.699346 0.951049 C -2.665798 2.932887 0.902066 H -2.648482 3.714312 1.654288 C -3.876710 2.530879 0.349462 H -4.806009 2.987666 0.667897 C -3.872032 1.532283 -0.618780 H -4.806212 1.203937 -1.061357 C -2.693954 0.947435 -1.026098 H -2.738159 0.169098 -1.776211 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.424545 1.382808 -1.658726 1 C 6.0000 0 12.011 2.024997 2.046684 -0.456858 2 H 1.0000 0 1.008 1.848203 2.589662 1.522130 3 H 1.0000 0 1.008 2.942612 3.627657 -1.439671 4 H 1.0000 0 1.008 3.331924 0.452005 -0.565016 5 C 6.0000 0 12.011 -0.236259 -0.480671 -3.742396 6 H 1.0000 0 1.008 0.416458 -2.313211 -3.022882 7 H 1.0000 0 1.008 1.199533 0.122690 -5.108888 8 H 1.0000 0 1.008 -1.986587 -0.792621 -4.770675 9 C 6.0000 0 12.011 -2.727336 2.510981 -0.901772 10 C 6.0000 0 12.011 -2.800118 4.445113 0.953571 11 H 1.0000 0 1.008 -1.057244 5.101025 1.797223 12 C 6.0000 0 12.011 -5.037628 5.542353 1.704657 13 H 1.0000 0 1.008 -5.004906 7.019033 3.126152 14 C 6.0000 0 12.011 -7.325920 4.782668 0.660387 15 H 1.0000 0 1.008 -9.082040 5.645870 1.262142 16 C 6.0000 0 12.011 -7.317080 2.895594 -1.169325 17 H 1.0000 0 1.008 -9.082425 2.275111 -2.005674 18 C 6.0000 0 12.011 -5.090834 1.790392 -1.939044 19 H 1.0000 0 1.008 -5.174370 0.319548 -3.356551 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.485987350891 0.00000000 0.00000000 H 2 1 0 1.089960175869 113.49514712 0.00000000 H 2 1 3 1.098271235872 111.28999402 239.25217608 H 2 1 3 1.092562765085 110.31334769 121.28906900 C 1 2 3 1.482610875518 114.64074289 208.94676737 H 6 1 2 1.097572775206 110.53660477 64.95195855 H 6 1 2 1.096411889430 110.08299285 308.74047475 H 6 1 2 1.086853046085 114.58815792 187.14243019 C 1 2 3 1.414853641826 122.03077862 30.68494890 C 10 1 2 1.418793507342 121.57985659 3.60249747 H 11 10 1 1.081850657687 119.59504157 0.92049822 C 11 10 1 1.377337360954 121.81217056 180.27034657 H 13 11 10 1.084787860153 119.34402590 180.16422285 C 13 11 10 1.390427625141 120.80362048 0.04524179 H 15 13 11 1.083352115235 120.55217387 179.75986798 C 15 13 11 1.390937911748 118.77034269 359.75997745 H 17 15 13 1.084609703231 119.90022414 179.93874222 C 17 15 13 1.376888933901 120.91403479 0.06808434 H 19 17 15 1.081864950780 118.40754178 179.52389694 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.808109131656 0.00000000 0.00000000 H 2 1 0 2.059726229274 113.49514712 0.00000000 H 2 1 3 2.075431856560 111.28999402 239.25217608 H 2 1 3 2.064644410131 110.31334769 121.28906900 C 1 2 3 2.801728517902 114.64074289 208.94676737 H 6 1 2 2.074111957188 110.53660477 64.95195855 H 6 1 2 2.071918200999 110.08299285 308.74047475 H 6 1 2 2.053854604919 114.58815792 187.14243019 C 1 2 3 2.673685902632 122.03077862 30.68494890 C 10 1 2 2.681131169462 121.57985659 3.60249747 H 11 10 1 2.044401460831 119.59504157 0.92049822 C 11 10 1 2.602790406221 121.81217056 180.27034657 H 13 11 10 2.049951969091 119.34402590 180.16422285 C 13 11 10 2.627527420556 120.80362048 0.04524179 H 15 13 11 2.047238804398 120.55217387 179.75986798 C 15 13 11 2.628491722492 118.77034269 359.75997745 H 17 15 13 2.049615301299 119.90022414 179.93874222 C 17 15 13 2.601943001899 120.91403479 0.06808434 H 19 17 15 2.044428470862 118.40754178 179.52389694 ************************************************************ * 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 ... 8.329e-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) ... 21626 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21626 Total number of batches ... 345 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 100.16 (70.04%) Average number of basis functions per batch ... 246.69 (71.50%) Average number of large shells per batch ... 79.56 (79.43%) Average number of large basis fcns per batch ... 193.87 (78.59%) Maximum spatial batch extension ... 16.33, 15.79, 16.72 au Average spatial batch extension ... 0.37, 0.39, 0.38 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 ... 135 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 ... 253.06 (73.35%) Average number of large shells per batch ... 82.00 (80.26%) Average number of large basis fcns per batch ... 200.44 (79.21%) Maximum spatial batch extension ... 11.05, 13.76, 13.74 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) ... 10207 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10207 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 ... 103.27 (72.22%) Average number of basis functions per batch ... 255.45 (74.04%) Average number of large shells per batch ... 82.86 (80.24%) Average number of large basis fcns per batch ... 203.23 (79.56%) Maximum spatial batch extension ... 10.39, 18.36, 14.33 au Average spatial batch extension ... 0.34, 0.37, 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) ... 18869 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 18869 Total number of batches ... 305 Average number of points per batch ... 61 Average number of grid points per atom ... 943 Average number of shells per batch ... 100.80 (70.49%) Average number of basis functions per batch ... 248.85 (72.13%) Average number of large shells per batch ... 80.03 (79.39%) Average number of large basis fcns per batch ... 194.68 (78.23%) Maximum spatial batch extension ... 17.08, 17.87, 16.32 au Average spatial batch extension ... 0.38, 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) 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 ... 614 GEPOL Volume ... 1130.1023 GEPOL Surface-area ... 619.9539 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 -348.8675358697 0.000000000000 0.00009136 0.00000261 0.0005627 0.000909416 1 -348.8675428556 -0.000006985843 0.00015976 0.00000497 0.0005094 0.000821701 2 -348.8675543425 -0.000011486929 0.00025571 0.00000794 0.0004072 0.000657587 *** 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 -348.86756747 -0.0000131270 0.000245 0.000245 0.000382 0.000012 *** Restarting incremental Fock matrix formation *** 4 -348.86757487 -0.0000073983 0.000004 0.000025 0.000008 0.000000 5 -348.86757487 -0.0000000035 0.000008 0.000017 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) ... 84200 ( 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 ... 84200 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.47 (66.76%) Average number of basis functions per batch ... 234.03 (67.83%) Average number of large shells per batch ... 74.38 (77.92%) Average number of large basis fcns per batch ... 179.94 (76.89%) Maximum spatial batch extension ... 14.82, 18.85, 14.34 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 ... -0.000784588 Integrated number of electrons ... 65.000218389 Previous integrated no of electrons ... 64.994468535 Old exchange energy = -5.875379283 Eh New exchange energy = -5.875392435 Eh Exchange energy change after final integration = -0.000013151 Eh Total energy after final integration = -348.868372618 Eh Final COS-X integration done in = 4.215 sec Total Energy : -348.86837262 Eh -9493.19104 eV Last Energy change ... -7.6590e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765196 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015196 Total SCF time: 0 days 0 hours 0 min 26 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868372618369 ------------------------- -------------------- ************************************************************ * 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 : -0.000172954 -0.000017468 0.000035713 2 C : 0.000335543 -0.000081823 -0.000506202 3 H : -0.000091299 -0.000114066 0.000018149 4 H : -0.000199749 0.000062062 0.000145784 5 H : -0.000233169 -0.000219269 0.000320451 6 C : -0.000010714 0.000006915 -0.000028542 7 H : -0.000130121 -0.000039118 -0.000022350 8 H : -0.000090789 -0.000032313 -0.000023015 9 H : -0.000041986 -0.000023602 -0.000014507 10 C : -0.000041453 -0.000103347 0.000012000 11 C : -0.000094985 0.000001662 0.000008010 12 H : -0.000025033 -0.000053558 0.000014249 13 C : -0.000007726 -0.000020245 0.000010995 14 H : -0.000029657 -0.000026481 0.000012906 15 C : -0.000085197 0.000022710 0.000000010 16 H : -0.000036254 0.000021848 -0.000006713 17 C : -0.000022762 0.000001790 -0.000031504 18 H : -0.000058282 0.000037690 -0.000027993 19 C : -0.000150167 0.000004593 0.000010930 20 H : -0.000065913 0.000039816 -0.000010571 Difference to translation invariance: : -0.0012526682 -0.0005322034 -0.0000822021 Norm of the cartesian gradient ... 0.0008967969 RMS gradient ... 0.0001157760 MAX gradient ... 0.0005062016 ------- TIMINGS ------- Total SCF gradient time ... 8.460 sec One electron gradient .... 0.086 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.7%) RI-J Coulomb gradient .... 0.785 sec ( 9.3%) COSX gradient .... 4.265 sec ( 50.4%) XC gradient .... 2.272 sec ( 26.9%) 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 .... -348.868372618 Eh Current gradient norm .... 0.000896797 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 .... 0.999971937 Lowest eigenvalues of augmented Hessian: -0.000001936 0.001214533 0.010080140 0.013362633 0.019930975 Length of the computed step .... 0.007491867 The final length of the internal step .... 0.007491867 Converting the step to cartesian space: Initial RMS(Int)= 0.0007768704 Transforming coordinates: Iter 0: RMS(Cart)= 0.0015124842 RMS(Int)= 0.0007766496 Iter 1: RMS(Cart)= 0.0000012868 RMS(Int)= 0.0000009757 Iter 2: RMS(Cart)= 0.0000000025 RMS(Int)= 0.0000000015 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000110950 0.0000050000 NO RMS gradient 0.0000529139 0.0001000000 YES MAX gradient 0.0002499392 0.0003000000 YES RMS step 0.0007768704 0.0020000000 YES MAX step 0.0026989087 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.09 Max(Dihed) 0.15 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4860 0.000034 0.0001 1.4861 2. B(H 2,C 1) 1.0900 0.000000 -0.0001 1.0899 3. B(H 3,C 1) 1.0983 -0.000020 0.0001 1.0983 4. B(H 4,C 1) 1.0926 -0.000008 0.0000 1.0926 5. B(C 5,C 0) 1.4826 0.000001 -0.0000 1.4826 6. B(H 6,C 5) 1.0976 -0.000013 0.0000 1.0976 7. B(H 7,C 5) 1.0964 -0.000000 -0.0001 1.0964 8. B(H 8,C 5) 1.0869 -0.000034 0.0000 1.0869 9. B(C 9,C 0) 1.4149 0.000040 0.0000 1.4149 10. B(C 10,C 9) 1.4188 0.000028 -0.0000 1.4188 11. B(H 11,C 10) 1.0819 0.000018 -0.0000 1.0818 12. B(C 12,C 10) 1.3773 -0.000015 -0.0000 1.3773 13. B(H 13,C 12) 1.0848 -0.000001 -0.0000 1.0848 14. B(C 14,C 12) 1.3904 0.000020 0.0000 1.3904 15. B(H 15,C 14) 1.0834 -0.000003 0.0000 1.0834 16. B(C 16,C 14) 1.3909 0.000016 -0.0000 1.3909 17. B(H 17,C 16) 1.0846 -0.000000 0.0000 1.0846 18. B(C 18,C 16) 1.3769 -0.000025 0.0000 1.3769 19. B(C 18,C 9) 1.4181 0.000028 -0.0000 1.4181 20. B(H 19,C 18) 1.0819 -0.000030 -0.0000 1.0819 21. A(C 5,C 0,C 9) 123.30 0.000105 -0.01 123.30 22. A(C 1,C 0,C 9) 122.03 -0.000053 -0.02 122.02 23. A(C 1,C 0,C 5) 114.64 -0.000052 0.01 114.65 24. A(H 3,C 1,H 4) 106.48 0.000250 -0.09 106.39 25. A(H 2,C 1,H 3) 106.99 -0.000032 0.05 107.03 26. A(H 2,C 1,H 4) 107.96 -0.000107 0.06 108.01 27. A(C 0,C 1,H 4) 110.31 0.000014 -0.02 110.30 28. A(C 0,C 1,H 3) 111.29 0.000024 -0.07 111.22 29. A(C 0,C 1,H 2) 113.50 -0.000128 0.07 113.56 30. A(H 7,C 5,H 8) 107.73 -0.000023 0.01 107.75 31. A(H 6,C 5,H 8) 107.92 -0.000022 -0.01 107.91 32. A(C 0,C 5,H 8) 114.59 0.000023 -0.03 114.56 33. A(H 6,C 5,H 7) 105.55 0.000015 0.01 105.56 34. A(C 0,C 5,H 7) 110.08 0.000012 0.02 110.10 35. A(C 0,C 5,H 6) 110.54 -0.000005 -0.00 110.53 36. A(C 10,C 9,C 18) 115.97 -0.000035 0.00 115.97 37. A(C 0,C 9,C 18) 122.45 0.000089 0.00 122.45 38. A(C 0,C 9,C 10) 121.58 -0.000054 -0.01 121.57 39. A(H 11,C 10,C 12) 118.59 -0.000001 0.01 118.60 40. A(C 9,C 10,C 12) 121.81 0.000022 0.00 121.81 41. A(C 9,C 10,H 11) 119.60 -0.000022 -0.01 119.59 42. A(H 13,C 12,C 14) 119.85 0.000003 -0.00 119.85 43. A(C 10,C 12,C 14) 120.80 0.000001 -0.01 120.80 44. A(C 10,C 12,H 13) 119.34 -0.000003 0.01 119.35 45. A(H 15,C 14,C 16) 120.68 0.000010 -0.00 120.68 46. A(C 12,C 14,C 16) 118.77 -0.000017 0.00 118.77 47. A(C 12,C 14,H 15) 120.55 0.000007 -0.00 120.55 48. A(H 17,C 16,C 18) 119.19 -0.000011 0.00 119.19 49. A(C 14,C 16,C 18) 120.91 0.000012 0.00 120.91 50. A(C 14,C 16,H 17) 119.90 -0.000001 -0.00 119.90 51. A(C 9,C 18,C 16) 121.73 0.000016 -0.01 121.72 52. A(C 16,C 18,H 19) 118.41 -0.000001 0.00 118.41 53. A(C 9,C 18,H 19) 119.86 -0.000015 0.00 119.86 54. D(H 4,C 1,C 0,C 9) 151.97 -0.000227 0.10 152.08 55. D(H 4,C 1,C 0,C 5) -29.76 -0.000213 0.11 -29.65 56. D(H 2,C 1,C 0,C 9) 30.68 -0.000009 -0.01 30.68 57. D(H 2,C 1,C 0,C 5) -151.05 0.000005 0.00 -151.05 58. D(H 3,C 1,C 0,C 5) 88.20 0.000121 -0.06 88.14 59. D(H 3,C 1,C 0,C 9) -90.06 0.000107 -0.07 -90.13 60. D(H 6,C 5,C 0,C 1) 64.95 0.000006 0.15 65.10 61. D(H 8,C 5,C 0,C 1) -172.86 -0.000011 0.12 -172.74 62. D(H 8,C 5,C 0,C 9) 5.38 0.000000 0.12 5.50 63. D(H 7,C 5,C 0,C 1) -51.26 -0.000016 0.13 -51.13 64. D(H 7,C 5,C 0,C 9) 126.98 -0.000005 0.14 127.11 65. D(H 6,C 5,C 0,C 9) -116.81 0.000017 0.15 -116.66 66. D(C 18,C 9,C 0,C 1) -176.43 0.000033 -0.06 -176.49 67. D(C 10,C 9,C 0,C 5) -174.51 0.000019 -0.06 -174.57 68. D(C 10,C 9,C 0,C 1) 3.60 0.000031 -0.05 3.55 69. D(C 18,C 9,C 0,C 5) 5.46 0.000021 -0.07 5.39 70. D(C 12,C 10,C 9,C 18) 0.30 0.000003 -0.00 0.30 71. D(C 12,C 10,C 9,C 0) -179.73 0.000005 -0.01 -179.74 72. D(H 11,C 10,C 9,C 18) -179.04 0.000003 -0.01 -179.05 73. D(H 11,C 10,C 9,C 0) 0.92 0.000005 -0.02 0.90 74. D(C 14,C 12,C 10,H 11) 179.40 -0.000001 0.00 179.40 75. D(C 14,C 12,C 10,C 9) 0.05 -0.000000 -0.00 0.04 76. D(H 13,C 12,C 10,H 11) -0.48 -0.000001 0.00 -0.47 77. D(H 13,C 12,C 10,C 9) -179.84 -0.000000 0.00 -179.84 78. D(C 16,C 14,C 12,H 13) 179.64 -0.000002 0.00 179.64 79. D(C 16,C 14,C 12,C 10) -0.24 -0.000002 0.00 -0.24 80. D(H 15,C 14,C 12,H 13) -0.36 -0.000001 0.00 -0.36 81. D(H 15,C 14,C 12,C 10) 179.76 -0.000001 0.00 179.76 82. D(C 18,C 16,C 14,C 12) 0.07 0.000001 -0.00 0.07 83. D(H 17,C 16,C 14,H 15) -0.06 -0.000000 0.00 -0.06 84. D(H 17,C 16,C 14,C 12) 179.94 0.000001 0.00 179.94 85. D(C 18,C 16,C 14,H 15) -179.93 0.000000 0.00 -179.93 86. D(H 19,C 18,C 16,H 17) -0.35 0.000003 0.00 -0.35 87. D(C 9,C 18,C 16,H 17) -179.57 0.000002 -0.01 -179.58 88. D(C 9,C 18,C 16,C 14) 0.30 0.000002 -0.00 0.30 89. D(H 19,C 18,C 9,C 10) -179.69 -0.000004 -0.00 -179.69 90. D(H 19,C 18,C 9,C 0) 0.35 -0.000006 0.01 0.35 91. D(H 19,C 18,C 16,C 14) 179.52 0.000002 0.00 179.53 92. D(C 16,C 18,C 9,C 10) -0.48 -0.000003 0.01 -0.47 93. D(C 16,C 18,C 9,C 0) 179.56 -0.000005 0.01 179.57 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 24 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.224621 0.731785 -0.877655 C 1.071610 1.083862 -0.241775 H 0.979210 1.371780 0.805302 H 1.556440 1.919815 -0.763742 H 1.763948 0.240669 -0.300531 C -0.125028 -0.254769 -1.979849 H 0.218103 -1.225008 -1.598206 H 0.636105 0.062858 -2.702203 H -1.051089 -0.418434 -2.524722 C -1.443332 1.328617 -0.477064 C -1.481909 2.351663 0.505169 H -0.559626 2.698196 0.951948 C -2.665922 2.932359 0.902590 H -2.648752 3.713456 1.655155 C -3.876723 2.530787 0.349408 H -4.806025 2.987632 0.667772 C -3.871987 1.532615 -0.619214 H -4.806135 1.204725 -1.062207 C -2.693897 0.947651 -1.026458 H -2.738041 0.169681 -1.776938 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.424472 1.382874 -1.658528 1 C 6.0000 0 12.011 2.025050 2.048202 -0.456889 2 H 1.0000 0 1.008 1.850439 2.592288 1.521800 3 H 1.0000 0 1.008 2.941245 3.627925 -1.443262 4 H 1.0000 0 1.008 3.333379 0.454799 -0.567921 5 C 6.0000 0 12.011 -0.236269 -0.481444 -3.741372 6 H 1.0000 0 1.008 0.412156 -2.314930 -3.020172 7 H 1.0000 0 1.008 1.202063 0.118784 -5.106423 8 H 1.0000 0 1.008 -1.986270 -0.790726 -4.771034 9 C 6.0000 0 12.011 -2.727503 2.510722 -0.901521 10 C 6.0000 0 12.011 -2.800401 4.443999 0.954632 11 H 1.0000 0 1.008 -1.057540 5.098852 1.798920 12 C 6.0000 0 12.011 -5.037862 5.541356 1.705648 13 H 1.0000 0 1.008 -5.005417 7.017415 3.127789 14 C 6.0000 0 12.011 -7.325945 4.782494 0.660286 15 H 1.0000 0 1.008 -9.082072 5.645807 1.261907 16 C 6.0000 0 12.011 -7.316995 2.896222 -1.170144 17 H 1.0000 0 1.008 -9.082279 2.276601 -2.007280 18 C 6.0000 0 12.011 -5.090728 1.790801 -1.939725 19 H 1.0000 0 1.008 -5.174147 0.320650 -3.357926 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.486107803805 0.00000000 0.00000000 H 2 1 0 1.089864723357 113.56081912 0.00000000 H 2 1 3 1.098329133502 111.22282113 239.19163579 H 2 1 3 1.092592384843 110.29539138 121.39876714 C 1 2 3 1.482578432910 114.65523541 208.94834948 H 6 1 2 1.097612994683 110.53128426 65.10079214 H 6 1 2 1.096359950713 110.10086236 308.87132977 H 6 1 2 1.086858776822 114.56153131 187.25926069 C 1 2 3 1.414898654257 122.01981648 30.67924560 C 10 1 2 1.418765363573 121.57384410 3.55170475 H 11 10 1 1.081804765788 119.58569104 0.90474855 C 11 10 1 1.377330374400 121.81330757 180.25946636 H 13 11 10 1.084785521524 119.35039039 180.16466223 C 13 11 10 1.390435409670 120.79857311 0.04376192 H 15 13 11 1.083358806863 120.54877312 179.76216989 C 15 13 11 1.390898094222 118.77427658 359.76391921 H 17 15 13 1.084613767723 119.89765779 179.94164734 C 17 15 13 1.376926632021 120.91477084 0.06737503 H 19 17 15 1.081853381778 118.40885755 179.52763849 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.808336754674 0.00000000 0.00000000 H 2 1 0 2.059545850167 113.56081912 0.00000000 H 2 1 3 2.075541267227 111.22282113 239.19163579 H 2 1 3 2.064700383361 110.29539138 121.39876714 C 1 2 3 2.801667210258 114.65523541 208.94834948 H 6 1 2 2.074187960984 110.53128426 65.10079214 H 6 1 2 2.071820051046 110.10086236 308.87132977 H 6 1 2 2.053865434443 114.56153131 187.25926069 C 1 2 3 2.673770963800 122.01981648 30.67924560 C 10 1 2 2.681077985446 121.57384410 3.55170475 H 11 10 1 2.044314737710 119.58569104 0.90474855 C 11 10 1 2.602777203547 121.81330757 180.25946636 H 13 11 10 2.049947549722 119.35039039 180.16466223 C 13 11 10 2.627542131182 120.79857311 0.04376192 H 15 13 11 2.047251449743 120.54877312 179.76216989 C 15 13 11 2.628416478273 118.77427658 359.76391921 H 17 15 13 2.049622982077 119.89765779 179.94164734 C 17 15 13 2.602014241023 120.91477084 0.06737503 H 19 17 15 2.044406608617 118.40885755 179.52763849 --------------------- 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) 9259 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 ( 0.003 sec) Shell pair data done in ( 0.006 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.309 sec ( 0.005 min) One electron matrix time ... 0.056 sec ( 0.001 min) = 18.2% Schwartz matrix evaluation time ... 0.210 sec ( 0.004 min) = 68.1% Two index repulsion integral time ... 0.008 sec ( 0.000 min) = 2.6% Cholesky decomposition of V ... 0.006 sec ( 0.000 min) = 1.8% 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 .... iPrPhyl Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 65 Basis Dimension Dim .... 345 Nuclear Repulsion ENuc .... 411.0531665401 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 ... 8.328e-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 ... 0.028 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: iPrPhyl.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) ... 21626 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 21626 Total number of batches ... 345 Average number of points per batch ... 62 Average number of grid points per atom ... 1081 Average number of shells per batch ... 100.09 (69.99%) Average number of basis functions per batch ... 246.49 (71.45%) Average number of large shells per batch ... 79.47 (79.40%) Average number of large basis fcns per batch ... 193.51 (78.51%) Maximum spatial batch extension ... 16.33, 15.78, 16.72 au Average spatial batch extension ... 0.36, 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) ... 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 ... 102.11 (71.41%) Average number of basis functions per batch ... 252.78 (73.27%) Average number of large shells per batch ... 82.00 (80.30%) Average number of large basis fcns per batch ... 200.44 (79.30%) Maximum spatial batch extension ... 11.05, 13.76, 13.74 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) ... 10207 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10207 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 ... 103.09 (72.09%) Average number of basis functions per batch ... 255.00 (73.91%) Average number of large shells per batch ... 82.86 (80.38%) Average number of large basis fcns per batch ... 203.14 (79.66%) Maximum spatial batch extension ... 10.39, 18.36, 14.33 au Average spatial batch extension ... 0.34, 0.37, 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) ... 18870 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18870 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 ... 100.83 (70.51%) Average number of basis functions per batch ... 248.88 (72.14%) Average number of large shells per batch ... 80.03 (79.37%) Average number of large basis fcns per batch ... 194.68 (78.22%) Maximum spatial batch extension ... 17.08, 15.94, 16.32 au Average spatial batch extension ... 0.38, 0.38, 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 = 0.335 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 ... 613 GEPOL Volume ... 1129.9148 GEPOL Surface-area ... 619.8399 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 -348.86757650 -348.8675764987 0.000118 0.000118 0.000025 0.000001 *** Restarting incremental Fock matrix formation *** 1 -348.86757685 -0.0000003549 0.000107 0.000166 0.000226 0.000006 2 -348.86757846 -0.0000016110 0.000007 0.000034 0.000025 0.000001 3 -348.86757847 -0.0000000075 0.000011 0.000038 0.000010 0.000000 4 -348.86757848 -0.0000000088 0.000006 0.000017 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 93242 ( 0.0 sec) # of grid points (after weights+screening) ... 84200 ( 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 ... 84200 Total number of batches ... 1326 Average number of points per batch ... 63 Average number of grid points per atom ... 4210 Average number of shells per batch ... 95.40 (66.71%) Average number of basis functions per batch ... 233.84 (67.78%) Average number of large shells per batch ... 74.29 (77.87%) Average number of large basis fcns per batch ... 179.53 (76.77%) Maximum spatial batch extension ... 14.82, 18.85, 14.85 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 ... -0.000782282 Integrated number of electrons ... 65.000216543 Previous integrated no of electrons ... 64.994484282 Old exchange energy = -5.875380337 Eh New exchange energy = -5.875393305 Eh Exchange energy change after final integration = -0.000012968 Eh Total energy after final integration = -348.868373730 Eh Final COS-X integration done in = 4.210 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -348.86837373 Eh -9493.19107 eV Components: Nuclear Repulsion : 411.05316654 Eh 11185.32531 eV Electronic Energy : -759.92154027 Eh -20678.51639 eV One Electron Energy: -1284.89204819 Eh -34963.69015 eV Two Electron Energy: 524.97050792 Eh 14285.17376 eV CPCM Dielectric : -0.00685668 Eh -0.18658 eV Virial components: Potential Energy : -696.13206192 Eh -18942.71643 eV Kinetic Energy : 347.26368819 Eh 9449.52536 eV Virial Ratio : 2.00462094 DFT components: N(Alpha) : 33.000101736111 electrons N(Beta) : 32.000114806600 electrons N(Total) : 65.000216542711 electrons E(X) : -43.824845606624 Eh E(C) : -2.519352992001 Eh E(XC) : -46.344198598625 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03295461 Charge-correction : -0.00000340 Eh -0.00009 eV Free-energy (cav+disp) : 0.00397609 Eh 0.10819 eV Corrected G(solv) : -348.86440104 Eh -9493.08297 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3452e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.6986e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9593e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.8275e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (iPrPhyl.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPhyl.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPhyl.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 : 0.765192 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.015192 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.051160 -273.5060 1 1.0000 -10.042909 -273.2815 2 1.0000 -10.032735 -273.0046 3 1.0000 -10.032345 -272.9940 4 1.0000 -10.031835 -272.9801 5 1.0000 -10.031625 -272.9744 6 1.0000 -10.031001 -272.9574 7 1.0000 -10.021221 -272.6913 8 1.0000 -10.020706 -272.6773 9 1.0000 -0.834176 -22.6991 10 1.0000 -0.781481 -21.2652 11 1.0000 -0.720809 -19.6142 12 1.0000 -0.707264 -19.2456 13 1.0000 -0.666873 -18.1465 14 1.0000 -0.604829 -16.4582 15 1.0000 -0.574346 -15.6288 16 1.0000 -0.529436 -14.4067 17 1.0000 -0.488383 -13.2896 18 1.0000 -0.440639 -11.9904 19 1.0000 -0.432885 -11.7794 20 1.0000 -0.420647 -11.4464 21 1.0000 -0.419437 -11.4135 22 1.0000 -0.398982 -10.8568 23 1.0000 -0.371868 -10.1190 24 1.0000 -0.366104 -9.9622 25 1.0000 -0.358586 -9.7576 26 1.0000 -0.353321 -9.6143 27 1.0000 -0.344316 -9.3693 28 1.0000 -0.327480 -8.9112 29 1.0000 -0.305207 -8.3051 30 1.0000 -0.268860 -7.3160 31 1.0000 -0.251679 -6.8485 32 1.0000 -0.155789 -4.2392 33 0.0000 -0.023390 -0.6365 34 0.0000 0.002683 0.0730 35 0.0000 0.032640 0.8882 36 0.0000 0.054171 1.4741 37 0.0000 0.065487 1.7820 38 0.0000 0.081001 2.2041 39 0.0000 0.086538 2.3548 40 0.0000 0.103321 2.8115 41 0.0000 0.109446 2.9782 42 0.0000 0.114039 3.1032 43 0.0000 0.119762 3.2589 44 0.0000 0.130270 3.5448 45 0.0000 0.137216 3.7338 46 0.0000 0.140669 3.8278 47 0.0000 0.148063 4.0290 48 0.0000 0.163657 4.4533 49 0.0000 0.175932 4.7874 50 0.0000 0.191683 5.2160 51 0.0000 0.194866 5.3026 52 0.0000 0.204154 5.5553 53 0.0000 0.210218 5.7203 54 0.0000 0.217405 5.9159 55 0.0000 0.231402 6.2968 56 0.0000 0.242464 6.5978 57 0.0000 0.244942 6.6652 58 0.0000 0.255435 6.9507 59 0.0000 0.266295 7.2462 60 0.0000 0.274048 7.4572 61 0.0000 0.279870 7.6156 62 0.0000 0.286343 7.7918 63 0.0000 0.294305 8.0084 64 0.0000 0.308160 8.3854 65 0.0000 0.333920 9.0864 66 0.0000 0.343694 9.3524 67 0.0000 0.349075 9.4988 68 0.0000 0.357825 9.7369 69 0.0000 0.362626 9.8676 70 0.0000 0.365968 9.9585 71 0.0000 0.367838 10.0094 72 0.0000 0.376573 10.2471 73 0.0000 0.384925 10.4743 74 0.0000 0.404113 10.9965 75 0.0000 0.409078 11.1316 76 0.0000 0.411878 11.2078 77 0.0000 0.421255 11.4629 78 0.0000 0.428868 11.6701 79 0.0000 0.442822 12.0498 80 0.0000 0.446539 12.1509 81 0.0000 0.453120 12.3300 82 0.0000 0.454276 12.3615 83 0.0000 0.466583 12.6964 84 0.0000 0.471644 12.8341 85 0.0000 0.497459 13.5365 86 0.0000 0.503387 13.6979 87 0.0000 0.505895 13.7661 88 0.0000 0.513232 13.9657 89 0.0000 0.525372 14.2961 90 0.0000 0.548371 14.9219 91 0.0000 0.562499 15.3064 92 0.0000 0.570797 15.5322 93 0.0000 0.599633 16.3168 94 0.0000 0.606804 16.5120 95 0.0000 0.621470 16.9111 96 0.0000 0.632562 17.2129 97 0.0000 0.642494 17.4831 98 0.0000 0.663050 18.0425 99 0.0000 0.677230 18.4284 100 0.0000 0.684734 18.6326 101 0.0000 0.690157 18.7801 102 0.0000 0.709618 19.3097 103 0.0000 0.727452 19.7950 104 0.0000 0.741488 20.1769 105 0.0000 0.764179 20.7944 106 0.0000 0.771627 20.9971 107 0.0000 0.789958 21.4959 108 0.0000 0.805803 21.9270 109 0.0000 0.812174 22.1004 110 0.0000 0.822552 22.3828 111 0.0000 0.853028 23.2121 112 0.0000 0.867533 23.6068 113 0.0000 0.878317 23.9002 114 0.0000 0.897230 24.4149 115 0.0000 0.901388 24.5280 116 0.0000 0.918058 24.9816 117 0.0000 0.951295 25.8861 118 0.0000 0.965238 26.2655 119 0.0000 0.980847 26.6902 120 0.0000 0.997358 27.1395 121 0.0000 1.003277 27.3006 122 0.0000 1.018450 27.7134 123 0.0000 1.033182 28.1143 124 0.0000 1.046144 28.4670 125 0.0000 1.063754 28.9462 126 0.0000 1.083999 29.4971 127 0.0000 1.108316 30.1588 128 0.0000 1.132088 30.8057 129 0.0000 1.150837 31.3159 130 0.0000 1.169661 31.8281 131 0.0000 1.180319 32.1181 132 0.0000 1.211679 32.9715 133 0.0000 1.218264 33.1507 134 0.0000 1.221436 33.2370 135 0.0000 1.240490 33.7555 136 0.0000 1.253167 34.1004 137 0.0000 1.279424 34.8149 138 0.0000 1.295580 35.2545 139 0.0000 1.307845 35.5883 140 0.0000 1.317229 35.8436 141 0.0000 1.381322 37.5877 142 0.0000 1.389858 37.8199 143 0.0000 1.400716 38.1154 144 0.0000 1.409315 38.3494 145 0.0000 1.416626 38.5484 146 0.0000 1.453633 39.5554 147 0.0000 1.465009 39.8649 148 0.0000 1.471690 40.0467 149 0.0000 1.498125 40.7661 150 0.0000 1.502952 40.8974 151 0.0000 1.512743 41.1638 152 0.0000 1.533569 41.7305 153 0.0000 1.541989 41.9596 154 0.0000 1.550493 42.1911 155 0.0000 1.558524 42.4096 156 0.0000 1.574217 42.8366 157 0.0000 1.583952 43.1015 158 0.0000 1.588720 43.2313 159 0.0000 1.608736 43.7759 160 0.0000 1.625468 44.2312 161 0.0000 1.635908 44.5153 162 0.0000 1.656157 45.0663 163 0.0000 1.666207 45.3398 164 0.0000 1.668538 45.4032 165 0.0000 1.686546 45.8932 166 0.0000 1.698027 46.2057 167 0.0000 1.705816 46.4176 168 0.0000 1.718956 46.7752 169 0.0000 1.754420 47.7402 170 0.0000 1.831490 49.8374 171 0.0000 1.842990 50.1503 172 0.0000 1.857901 50.5560 173 0.0000 1.884657 51.2841 174 0.0000 1.935234 52.6604 175 0.0000 1.940104 52.7929 176 0.0000 1.944304 52.9072 177 0.0000 1.957546 53.2675 178 0.0000 1.992390 54.2157 179 0.0000 2.000255 54.4297 180 0.0000 2.006703 54.6052 181 0.0000 2.043053 55.5943 182 0.0000 2.065936 56.2170 183 0.0000 2.072302 56.3902 184 0.0000 2.084700 56.7276 185 0.0000 2.108345 57.3710 186 0.0000 2.113644 57.5152 187 0.0000 2.136531 58.1380 188 0.0000 2.153941 58.6117 189 0.0000 2.181486 59.3612 190 0.0000 2.196134 59.7598 191 0.0000 2.216711 60.3198 192 0.0000 2.225188 60.5504 193 0.0000 2.247636 61.1613 194 0.0000 2.275723 61.9256 195 0.0000 2.310231 62.8646 196 0.0000 2.333017 63.4846 197 0.0000 2.353377 64.0386 198 0.0000 2.377041 64.6826 199 0.0000 2.402048 65.3630 200 0.0000 2.417596 65.7861 201 0.0000 2.433463 66.2179 202 0.0000 2.451824 66.7175 203 0.0000 2.477301 67.4108 204 0.0000 2.488351 67.7115 205 0.0000 2.508914 68.2710 206 0.0000 2.515210 68.4423 207 0.0000 2.522593 68.6433 208 0.0000 2.542867 69.1949 209 0.0000 2.554313 69.5064 210 0.0000 2.574341 70.0514 211 0.0000 2.589278 70.4578 212 0.0000 2.595757 70.6341 213 0.0000 2.597325 70.6768 214 0.0000 2.635365 71.7119 215 0.0000 2.645425 71.9857 216 0.0000 2.664756 72.5117 217 0.0000 2.670485 72.6676 218 0.0000 2.681321 72.9624 219 0.0000 2.684041 73.0365 220 0.0000 2.702572 73.5407 221 0.0000 2.713613 73.8412 222 0.0000 2.731850 74.3374 223 0.0000 2.740078 74.5613 224 0.0000 2.768963 75.3473 225 0.0000 2.783954 75.7553 226 0.0000 2.803731 76.2934 227 0.0000 2.815144 76.6040 228 0.0000 2.821102 76.7661 229 0.0000 2.835051 77.1457 230 0.0000 2.859726 77.8171 231 0.0000 2.861805 77.8737 232 0.0000 2.876602 78.2763 233 0.0000 2.879358 78.3513 234 0.0000 2.891840 78.6910 235 0.0000 2.897718 78.8509 236 0.0000 2.940503 80.0151 237 0.0000 2.942993 80.0829 238 0.0000 2.963184 80.6323 239 0.0000 2.984290 81.2067 240 0.0000 3.010921 81.9313 241 0.0000 3.024966 82.3135 242 0.0000 3.067337 83.4665 243 0.0000 3.076801 83.7240 244 0.0000 3.081477 83.8512 245 0.0000 3.093761 84.1855 246 0.0000 3.097819 84.2959 247 0.0000 3.123989 85.0081 248 0.0000 3.131035 85.1998 249 0.0000 3.133990 85.2802 250 0.0000 3.159866 85.9843 251 0.0000 3.168504 86.2194 252 0.0000 3.176226 86.4295 253 0.0000 3.184566 86.6564 254 0.0000 3.190787 86.8257 255 0.0000 3.215779 87.5058 256 0.0000 3.231999 87.9472 257 0.0000 3.252133 88.4950 258 0.0000 3.254390 88.5564 259 0.0000 3.278858 89.2223 260 0.0000 3.281389 89.2911 261 0.0000 3.292352 89.5895 262 0.0000 3.305778 89.9548 263 0.0000 3.314123 90.1819 264 0.0000 3.330822 90.6363 265 0.0000 3.350525 91.1724 266 0.0000 3.363351 91.5214 267 0.0000 3.378133 91.9237 268 0.0000 3.381009 92.0019 269 0.0000 3.399112 92.4945 270 0.0000 3.412476 92.8582 271 0.0000 3.436158 93.5026 272 0.0000 3.450717 93.8988 273 0.0000 3.460810 94.1734 274 0.0000 3.494904 95.1012 275 0.0000 3.496691 95.1498 276 0.0000 3.523881 95.8897 277 0.0000 3.533181 96.1428 278 0.0000 3.558514 96.8321 279 0.0000 3.582467 97.4839 280 0.0000 3.602037 98.0164 281 0.0000 3.612997 98.3147 282 0.0000 3.629625 98.7671 283 0.0000 3.657755 99.5326 284 0.0000 3.679544 100.1255 285 0.0000 3.731338 101.5349 286 0.0000 3.736268 101.6690 287 0.0000 3.753615 102.1411 288 0.0000 3.769410 102.5708 289 0.0000 3.827190 104.1431 290 0.0000 3.890249 105.8591 291 0.0000 3.910702 106.4156 292 0.0000 3.922503 106.7367 293 0.0000 3.943231 107.3008 294 0.0000 3.952022 107.5400 295 0.0000 3.973013 108.1112 296 0.0000 3.998194 108.7964 297 0.0000 4.023832 109.4940 298 0.0000 4.052574 110.2761 299 0.0000 4.063366 110.5698 300 0.0000 4.086129 111.1892 301 0.0000 4.138368 112.6107 302 0.0000 4.180026 113.7443 303 0.0000 4.184831 113.8750 304 0.0000 4.196563 114.1943 305 0.0000 4.209216 114.5386 306 0.0000 4.222296 114.8945 307 0.0000 4.234940 115.2386 308 0.0000 4.274786 116.3228 309 0.0000 4.284061 116.5752 310 0.0000 4.306598 117.1885 311 0.0000 4.332971 117.9061 312 0.0000 4.370718 118.9333 313 0.0000 4.404515 119.8529 314 0.0000 4.449690 121.0822 315 0.0000 4.455092 121.2292 316 0.0000 4.481824 121.9566 317 0.0000 4.512991 122.8047 318 0.0000 4.556288 123.9829 319 0.0000 4.665945 126.9668 320 0.0000 4.672429 127.1432 321 0.0000 4.710431 128.1774 322 0.0000 4.723044 128.5206 323 0.0000 4.798747 130.5805 324 0.0000 4.852128 132.0331 325 0.0000 4.862887 132.3259 326 0.0000 4.912274 133.6698 327 0.0000 4.964524 135.0916 328 0.0000 5.086087 138.3995 329 0.0000 5.114552 139.1740 330 0.0000 5.254062 142.9703 331 0.0000 5.301749 144.2679 332 0.0000 5.361925 145.9054 333 0.0000 5.444012 148.1391 334 0.0000 5.517525 150.1395 335 0.0000 5.748309 156.4194 336 0.0000 21.929022 596.7190 337 0.0000 22.367691 608.6558 338 0.0000 22.424427 610.1997 339 0.0000 22.584141 614.5457 340 0.0000 22.594309 614.8224 341 0.0000 22.732387 618.5797 342 0.0000 22.745676 618.9413 343 0.0000 22.885243 622.7391 344 0.0000 23.298935 633.9963 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.044466 -273.3238 1 1.0000 -10.042652 -273.2744 2 1.0000 -10.033013 -273.0122 3 1.0000 -10.032642 -273.0021 4 1.0000 -10.030301 -272.9384 5 1.0000 -10.029718 -272.9225 6 1.0000 -10.028436 -272.8876 7 1.0000 -10.021718 -272.7048 8 1.0000 -10.021218 -272.6912 9 1.0000 -0.829404 -22.5692 10 1.0000 -0.770762 -20.9735 11 1.0000 -0.717668 -19.5288 12 1.0000 -0.703172 -19.1343 13 1.0000 -0.664718 -18.0879 14 1.0000 -0.597273 -16.2526 15 1.0000 -0.572264 -15.5721 16 1.0000 -0.524173 -14.2635 17 1.0000 -0.482872 -13.1396 18 1.0000 -0.437927 -11.9166 19 1.0000 -0.428659 -11.6644 20 1.0000 -0.418623 -11.3913 21 1.0000 -0.407032 -11.0759 22 1.0000 -0.397828 -10.8255 23 1.0000 -0.367433 -9.9984 24 1.0000 -0.361610 -9.8399 25 1.0000 -0.351900 -9.5757 26 1.0000 -0.350475 -9.5369 27 1.0000 -0.342378 -9.3166 28 1.0000 -0.323797 -8.8110 29 1.0000 -0.303267 -8.2523 30 1.0000 -0.255188 -6.9440 31 1.0000 -0.244261 -6.6467 32 0.0000 -0.089674 -2.4402 33 0.0000 -0.017586 -0.4785 34 0.0000 0.020658 0.5621 35 0.0000 0.033657 0.9159 36 0.0000 0.054648 1.4870 37 0.0000 0.065936 1.7942 38 0.0000 0.081674 2.2225 39 0.0000 0.087004 2.3675 40 0.0000 0.104884 2.8540 41 0.0000 0.110643 3.0107 42 0.0000 0.115172 3.1340 43 0.0000 0.121167 3.2971 44 0.0000 0.132273 3.5993 45 0.0000 0.139952 3.8083 46 0.0000 0.143984 3.9180 47 0.0000 0.151736 4.1289 48 0.0000 0.166277 4.5246 49 0.0000 0.178031 4.8445 50 0.0000 0.194712 5.2984 51 0.0000 0.199151 5.4192 52 0.0000 0.205370 5.5884 53 0.0000 0.211258 5.7486 54 0.0000 0.218939 5.9576 55 0.0000 0.233681 6.3588 56 0.0000 0.244815 6.6618 57 0.0000 0.247089 6.7236 58 0.0000 0.256519 6.9802 59 0.0000 0.268952 7.3185 60 0.0000 0.278242 7.5714 61 0.0000 0.280574 7.6348 62 0.0000 0.290933 7.9167 63 0.0000 0.299945 8.1619 64 0.0000 0.314119 8.5476 65 0.0000 0.336943 9.1687 66 0.0000 0.345799 9.4097 67 0.0000 0.350581 9.5398 68 0.0000 0.360346 9.8055 69 0.0000 0.366124 9.9627 70 0.0000 0.372731 10.1425 71 0.0000 0.374685 10.1957 72 0.0000 0.379244 10.3198 73 0.0000 0.387265 10.5380 74 0.0000 0.406141 11.0516 75 0.0000 0.409964 11.1557 76 0.0000 0.414243 11.2721 77 0.0000 0.422925 11.5084 78 0.0000 0.430802 11.7227 79 0.0000 0.444927 12.1071 80 0.0000 0.450353 12.2547 81 0.0000 0.456613 12.4251 82 0.0000 0.458319 12.4715 83 0.0000 0.468576 12.7506 84 0.0000 0.473946 12.8967 85 0.0000 0.499919 13.6035 86 0.0000 0.507256 13.8031 87 0.0000 0.508657 13.8413 88 0.0000 0.515632 14.0311 89 0.0000 0.527285 14.3481 90 0.0000 0.552242 15.0273 91 0.0000 0.565070 15.3763 92 0.0000 0.573931 15.6175 93 0.0000 0.601625 16.3711 94 0.0000 0.608997 16.5716 95 0.0000 0.623909 16.9774 96 0.0000 0.635092 17.2817 97 0.0000 0.644985 17.5509 98 0.0000 0.666818 18.1450 99 0.0000 0.682692 18.5770 100 0.0000 0.686156 18.6713 101 0.0000 0.693798 18.8792 102 0.0000 0.713180 19.4066 103 0.0000 0.730596 19.8805 104 0.0000 0.746380 20.3100 105 0.0000 0.766613 20.8606 106 0.0000 0.774753 21.0821 107 0.0000 0.794841 21.6287 108 0.0000 0.810873 22.0650 109 0.0000 0.815742 22.1975 110 0.0000 0.825746 22.4697 111 0.0000 0.854755 23.2591 112 0.0000 0.868789 23.6409 113 0.0000 0.880760 23.9667 114 0.0000 0.899357 24.4728 115 0.0000 0.905501 24.6399 116 0.0000 0.920461 25.0470 117 0.0000 0.956476 26.0270 118 0.0000 0.970802 26.4169 119 0.0000 0.984146 26.7800 120 0.0000 0.998452 27.1693 121 0.0000 1.006676 27.3930 122 0.0000 1.021512 27.7968 123 0.0000 1.036582 28.2068 124 0.0000 1.051053 28.6006 125 0.0000 1.067543 29.0493 126 0.0000 1.087459 29.5913 127 0.0000 1.110926 30.2298 128 0.0000 1.140519 31.0351 129 0.0000 1.157915 31.5085 130 0.0000 1.178257 32.0620 131 0.0000 1.183256 32.1980 132 0.0000 1.214430 33.0463 133 0.0000 1.221602 33.2415 134 0.0000 1.224150 33.3108 135 0.0000 1.242353 33.8061 136 0.0000 1.255031 34.1511 137 0.0000 1.284714 34.9588 138 0.0000 1.303982 35.4832 139 0.0000 1.315131 35.7865 140 0.0000 1.327641 36.1269 141 0.0000 1.386821 37.7373 142 0.0000 1.396466 37.9998 143 0.0000 1.404787 38.2262 144 0.0000 1.413181 38.4546 145 0.0000 1.419674 38.6313 146 0.0000 1.458269 39.6815 147 0.0000 1.474103 40.1124 148 0.0000 1.479825 40.2681 149 0.0000 1.503529 40.9131 150 0.0000 1.507634 41.0248 151 0.0000 1.517227 41.2858 152 0.0000 1.536390 41.8073 153 0.0000 1.546360 42.0786 154 0.0000 1.551819 42.2271 155 0.0000 1.560527 42.4641 156 0.0000 1.577903 42.9369 157 0.0000 1.587983 43.2112 158 0.0000 1.592795 43.3422 159 0.0000 1.622191 44.1421 160 0.0000 1.629645 44.3449 161 0.0000 1.639940 44.6250 162 0.0000 1.661505 45.2119 163 0.0000 1.669186 45.4209 164 0.0000 1.671396 45.4810 165 0.0000 1.692404 46.0526 166 0.0000 1.700252 46.2662 167 0.0000 1.709088 46.5067 168 0.0000 1.722062 46.8597 169 0.0000 1.758232 47.8439 170 0.0000 1.836075 49.9621 171 0.0000 1.844955 50.2038 172 0.0000 1.861218 50.6463 173 0.0000 1.887209 51.3536 174 0.0000 1.941000 52.8173 175 0.0000 1.946019 52.9539 176 0.0000 1.950447 53.0744 177 0.0000 1.966200 53.5030 178 0.0000 2.000891 54.4470 179 0.0000 2.007773 54.6343 180 0.0000 2.012047 54.7506 181 0.0000 2.047274 55.7092 182 0.0000 2.068093 56.2757 183 0.0000 2.076350 56.5004 184 0.0000 2.089403 56.8555 185 0.0000 2.112418 57.4818 186 0.0000 2.120403 57.6991 187 0.0000 2.140265 58.2396 188 0.0000 2.157102 58.6977 189 0.0000 2.187005 59.5114 190 0.0000 2.201781 59.9135 191 0.0000 2.220083 60.4115 192 0.0000 2.229991 60.6811 193 0.0000 2.251861 61.2763 194 0.0000 2.279519 62.0289 195 0.0000 2.314579 62.9829 196 0.0000 2.339359 63.6572 197 0.0000 2.359038 64.1927 198 0.0000 2.381530 64.8047 199 0.0000 2.407205 65.5034 200 0.0000 2.423809 65.9552 201 0.0000 2.440613 66.4124 202 0.0000 2.454545 66.7916 203 0.0000 2.482724 67.5583 204 0.0000 2.492843 67.8337 205 0.0000 2.511881 68.3518 206 0.0000 2.518787 68.5397 207 0.0000 2.526732 68.7559 208 0.0000 2.547762 69.3281 209 0.0000 2.557813 69.6016 210 0.0000 2.578694 70.1698 211 0.0000 2.591239 70.5112 212 0.0000 2.597995 70.6950 213 0.0000 2.599745 70.7427 214 0.0000 2.637881 71.7804 215 0.0000 2.648786 72.0771 216 0.0000 2.668468 72.6127 217 0.0000 2.674992 72.7902 218 0.0000 2.684960 73.0615 219 0.0000 2.688184 73.1492 220 0.0000 2.705926 73.6320 221 0.0000 2.718246 73.9672 222 0.0000 2.738037 74.5058 223 0.0000 2.745475 74.7082 224 0.0000 2.773678 75.4756 225 0.0000 2.790664 75.9378 226 0.0000 2.807400 76.3932 227 0.0000 2.821519 76.7774 228 0.0000 2.825239 76.8787 229 0.0000 2.838061 77.2276 230 0.0000 2.865219 77.9666 231 0.0000 2.869364 78.0794 232 0.0000 2.880735 78.3888 233 0.0000 2.887616 78.5760 234 0.0000 2.900891 78.9372 235 0.0000 2.905422 79.0606 236 0.0000 2.944303 80.1186 237 0.0000 2.949873 80.2701 238 0.0000 2.970426 80.8294 239 0.0000 2.991113 81.3923 240 0.0000 3.019009 82.1514 241 0.0000 3.029717 82.4428 242 0.0000 3.070748 83.5593 243 0.0000 3.079739 83.8040 244 0.0000 3.085640 83.9645 245 0.0000 3.097296 84.2817 246 0.0000 3.101409 84.3936 247 0.0000 3.132482 85.2392 248 0.0000 3.137224 85.3682 249 0.0000 3.138526 85.4036 250 0.0000 3.163576 86.0853 251 0.0000 3.176912 86.4482 252 0.0000 3.185779 86.6895 253 0.0000 3.193582 86.9018 254 0.0000 3.194285 86.9209 255 0.0000 3.223251 87.7091 256 0.0000 3.239605 88.1541 257 0.0000 3.257449 88.6397 258 0.0000 3.257949 88.6533 259 0.0000 3.282706 89.3270 260 0.0000 3.288072 89.4730 261 0.0000 3.296663 89.7068 262 0.0000 3.311925 90.1221 263 0.0000 3.320914 90.3667 264 0.0000 3.335621 90.7669 265 0.0000 3.353642 91.2572 266 0.0000 3.366518 91.6076 267 0.0000 3.383333 92.0652 268 0.0000 3.387904 92.1896 269 0.0000 3.402924 92.5983 270 0.0000 3.415934 92.9523 271 0.0000 3.438836 93.5755 272 0.0000 3.457526 94.0841 273 0.0000 3.463560 94.2483 274 0.0000 3.498730 95.2053 275 0.0000 3.500104 95.2427 276 0.0000 3.526240 95.9539 277 0.0000 3.536831 96.2421 278 0.0000 3.563941 96.9798 279 0.0000 3.589245 97.6683 280 0.0000 3.607189 98.1566 281 0.0000 3.619795 98.4996 282 0.0000 3.635341 98.9227 283 0.0000 3.663091 99.6778 284 0.0000 3.681936 100.1906 285 0.0000 3.735776 101.6556 286 0.0000 3.743184 101.8572 287 0.0000 3.759165 102.2921 288 0.0000 3.776430 102.7619 289 0.0000 3.831509 104.2607 290 0.0000 3.900627 106.1415 291 0.0000 3.912539 106.4656 292 0.0000 3.927013 106.8595 293 0.0000 3.949208 107.4634 294 0.0000 3.958747 107.7230 295 0.0000 3.980544 108.3161 296 0.0000 4.001797 108.8944 297 0.0000 4.029616 109.6514 298 0.0000 4.057573 110.4122 299 0.0000 4.067279 110.6763 300 0.0000 4.090193 111.2998 301 0.0000 4.142152 112.7137 302 0.0000 4.185975 113.9062 303 0.0000 4.188868 113.9849 304 0.0000 4.200764 114.3086 305 0.0000 4.212296 114.6224 306 0.0000 4.226595 115.0115 307 0.0000 4.239403 115.3600 308 0.0000 4.277908 116.4078 309 0.0000 4.288580 116.6982 310 0.0000 4.309628 117.2709 311 0.0000 4.336087 117.9909 312 0.0000 4.377062 119.1059 313 0.0000 4.411970 120.0558 314 0.0000 4.456424 121.2655 315 0.0000 4.461030 121.3908 316 0.0000 4.487411 122.1087 317 0.0000 4.519119 122.9715 318 0.0000 4.562931 124.1637 319 0.0000 4.670858 127.1005 320 0.0000 4.678223 127.3009 321 0.0000 4.715619 128.3185 322 0.0000 4.728610 128.6720 323 0.0000 4.800858 130.6380 324 0.0000 4.858113 132.1960 325 0.0000 4.865036 132.3844 326 0.0000 4.916615 133.7879 327 0.0000 4.970135 135.2443 328 0.0000 5.089066 138.4805 329 0.0000 5.118059 139.2695 330 0.0000 5.255953 143.0217 331 0.0000 5.304960 144.3553 332 0.0000 5.366891 146.0405 333 0.0000 5.446765 148.2140 334 0.0000 5.522408 150.2724 335 0.0000 5.751068 156.4945 336 0.0000 21.930694 596.7645 337 0.0000 22.367558 608.6522 338 0.0000 22.424398 610.1989 339 0.0000 22.587005 614.6237 340 0.0000 22.593623 614.8037 341 0.0000 22.734883 618.6476 342 0.0000 22.748703 619.0237 343 0.0000 22.889893 622.8657 344 0.0000 23.300226 634.0314 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.017621 0.640196 1 C : -0.364798 -0.036284 2 H : 0.141487 0.010605 3 H : 0.136023 0.041066 4 H : 0.141242 0.010691 5 C : -0.365456 -0.037011 6 H : 0.138876 0.032862 7 H : 0.138683 0.028539 8 H : 0.130568 0.000703 9 C : 0.234868 -0.113038 10 C : -0.245164 0.193809 11 H : 0.124011 -0.010563 12 C : -0.182384 -0.080044 13 H : 0.142255 0.003736 14 C : -0.147950 0.224328 15 H : 0.126137 -0.013792 16 C : -0.133146 -0.080009 17 H : 0.125304 0.003595 18 C : -0.282461 0.190778 19 H : 0.124283 -0.010168 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.230583 s : 3.230583 pz : 0.877427 p : 2.602864 px : 0.815558 py : 0.909879 dz2 : 0.026200 d : 0.139634 dxz : 0.033949 dyz : 0.014572 dx2y2 : 0.030333 dxy : 0.034580 f0 : 0.000929 f : 0.009298 f+1 : 0.001641 f-1 : 0.000982 f+2 : 0.001308 f-2 : 0.001635 f+3 : 0.001668 f-3 : 0.001134 1 C s : 3.197321 s : 3.197321 pz : 1.050436 p : 3.103969 px : 0.983337 py : 1.070195 dz2 : 0.014987 d : 0.059984 dxz : 0.010522 dyz : 0.006191 dx2y2 : 0.006771 dxy : 0.021513 f0 : 0.000549 f : 0.003524 f+1 : 0.000645 f-1 : 0.000261 f+2 : 0.000275 f-2 : 0.000484 f+3 : 0.000895 f-3 : 0.000416 2 H s : 0.836676 s : 0.836676 pz : 0.011825 p : 0.021837 px : 0.004733 py : 0.005279 3 H s : 0.842499 s : 0.842499 pz : 0.006177 p : 0.021478 px : 0.006400 py : 0.008902 4 H s : 0.837599 s : 0.837599 pz : 0.004616 p : 0.021159 px : 0.007959 py : 0.008583 5 C s : 3.197565 s : 3.197565 pz : 0.990809 p : 3.102759 px : 1.094689 py : 1.017261 dz2 : 0.014350 d : 0.061579 dxz : 0.017793 dyz : 0.007969 dx2y2 : 0.012703 dxy : 0.008764 f0 : 0.000594 f : 0.003553 f+1 : 0.000132 f-1 : 0.000482 f+2 : 0.001065 f-2 : 0.000864 f+3 : 0.000283 f-3 : 0.000134 6 H s : 0.839654 s : 0.839654 pz : 0.005345 p : 0.021469 px : 0.005394 py : 0.010730 7 H s : 0.840145 s : 0.840145 pz : 0.008101 p : 0.021172 px : 0.008059 py : 0.005012 8 H s : 0.847194 s : 0.847194 pz : 0.007020 p : 0.022237 px : 0.010280 py : 0.004938 9 C s : 3.191092 s : 3.191092 pz : 0.849085 p : 2.419965 px : 0.737083 py : 0.833797 dz2 : 0.024362 d : 0.144239 dxz : 0.036614 dyz : 0.013999 dx2y2 : 0.033308 dxy : 0.035956 f0 : 0.000888 f : 0.009836 f+1 : 0.001464 f-1 : 0.001181 f+2 : 0.001388 f-2 : 0.001740 f+3 : 0.002005 f-3 : 0.001170 10 C s : 3.278588 s : 3.278588 pz : 0.960242 p : 2.867132 px : 0.969394 py : 0.937497 dz2 : 0.016792 d : 0.092346 dxz : 0.022155 dyz : 0.010075 dx2y2 : 0.023204 dxy : 0.020120 f0 : 0.000822 f : 0.007098 f+1 : 0.000622 f-1 : 0.001140 f+2 : 0.001104 f-2 : 0.001389 f+3 : 0.001302 f-3 : 0.000719 11 H s : 0.852965 s : 0.852965 pz : 0.006174 p : 0.023024 px : 0.011256 py : 0.005594 12 C s : 3.218277 s : 3.218277 pz : 0.950004 p : 2.856092 px : 0.925658 py : 0.980430 dz2 : 0.012431 d : 0.100653 dxz : 0.022822 dyz : 0.014122 dx2y2 : 0.029329 dxy : 0.021948 f0 : 0.000407 f : 0.007362 f+1 : 0.001423 f-1 : 0.000806 f+2 : 0.001246 f-2 : 0.001004 f+3 : 0.001683 f-3 : 0.000793 13 H s : 0.836082 s : 0.836082 pz : 0.008807 p : 0.021663 px : 0.003799 py : 0.009058 14 C s : 3.165247 s : 3.165247 pz : 0.964263 p : 2.882974 px : 0.956569 py : 0.962142 dz2 : 0.018668 d : 0.092729 dxz : 0.021233 dyz : 0.010715 dx2y2 : 0.017167 dxy : 0.024947 f0 : 0.000717 f : 0.007000 f+1 : 0.000961 f-1 : 0.001095 f+2 : 0.000980 f-2 : 0.001426 f+3 : 0.000944 f-3 : 0.000878 15 H s : 0.851564 s : 0.851564 pz : 0.005293 p : 0.022299 px : 0.010831 py : 0.006176 16 C s : 3.149320 s : 3.149320 pz : 0.946903 p : 2.879373 px : 0.961214 py : 0.971256 dz2 : 0.018115 d : 0.097252 dxz : 0.023602 dyz : 0.011466 dx2y2 : 0.022983 dxy : 0.021087 f0 : 0.000874 f : 0.007201 f+1 : 0.000681 f-1 : 0.001177 f+2 : 0.001044 f-2 : 0.001441 f+3 : 0.001344 f-3 : 0.000642 17 H s : 0.852562 s : 0.852562 pz : 0.005974 p : 0.022134 px : 0.010967 py : 0.005193 18 C s : 3.318812 s : 3.318812 pz : 0.998504 p : 2.861481 px : 0.903677 py : 0.959299 dz2 : 0.010719 d : 0.095033 dxz : 0.022852 dyz : 0.014112 dx2y2 : 0.025134 dxy : 0.022217 f0 : 0.000401 f : 0.007135 f+1 : 0.001313 f-1 : 0.000752 f+2 : 0.001256 f-2 : 0.000941 f+3 : 0.001587 f-3 : 0.000885 19 H s : 0.852710 s : 0.852710 pz : 0.009205 p : 0.023007 px : 0.004292 py : 0.009510 SPIN 0 C s : 0.034076 s : 0.034076 pz : 0.251811 p : 0.600923 px : 0.040972 py : 0.308139 dz2 : 0.001820 d : 0.006264 dxz : 0.002239 dyz : -0.000736 dx2y2 : 0.001172 dxy : 0.001768 f0 : -0.000088 f : -0.001067 f+1 : 0.000002 f-1 : -0.000306 f+2 : -0.000259 f-2 : -0.000210 f+3 : -0.000111 f-3 : -0.000094 1 C s : -0.010015 s : -0.010015 pz : -0.011178 p : -0.042257 px : -0.019664 py : -0.011414 dz2 : 0.002924 d : 0.015227 dxz : 0.003683 dyz : 0.000037 dx2y2 : 0.000187 dxy : 0.008397 f0 : 0.000016 f : 0.000760 f+1 : 0.000289 f-1 : 0.000001 f+2 : 0.000159 f-2 : 0.000105 f+3 : 0.000041 f-3 : 0.000150 2 H s : 0.010747 s : 0.010747 pz : -0.000058 p : -0.000142 px : -0.000057 py : -0.000028 3 H s : 0.041087 s : 0.041087 pz : 0.000091 p : -0.000020 px : -0.000026 py : -0.000086 4 H s : 0.010826 s : 0.010826 pz : 0.000010 p : -0.000134 px : -0.000070 py : -0.000074 5 C s : -0.011628 s : -0.011628 pz : -0.016941 p : -0.041955 px : -0.006638 py : -0.018376 dz2 : 0.009120 d : 0.015777 dxz : 0.001327 dyz : 0.000204 dx2y2 : 0.004979 dxy : 0.000147 f0 : 0.000465 f : 0.000795 f+1 : 0.000004 f-1 : 0.000150 f+2 : 0.000066 f-2 : 0.000031 f+3 : 0.000017 f-3 : 0.000063 6 H s : 0.032918 s : 0.032918 pz : 0.000092 p : -0.000056 px : 0.000022 py : -0.000170 7 H s : 0.028613 s : 0.028613 pz : -0.000078 p : -0.000074 px : -0.000008 py : 0.000013 8 H s : 0.000831 s : 0.000831 pz : -0.000011 p : -0.000128 px : -0.000075 py : -0.000043 9 C s : -0.009138 s : -0.009138 pz : -0.049684 p : -0.126577 px : -0.027962 py : -0.048931 dz2 : 0.002418 d : 0.021558 dxz : 0.007690 dyz : 0.000373 dx2y2 : 0.004370 dxy : 0.006706 f0 : 0.000177 f : 0.001118 f+1 : 0.000267 f-1 : 0.000064 f+2 : 0.000095 f-2 : 0.000036 f+3 : 0.000402 f-3 : 0.000076 10 C s : 0.009283 s : 0.009283 pz : 0.091250 p : 0.186393 px : 0.015844 py : 0.079299 dz2 : -0.000673 d : -0.001400 dxz : -0.000088 dyz : -0.000303 dx2y2 : -0.000395 dxy : 0.000059 f0 : -0.000090 f : -0.000467 f+1 : -0.000002 f-1 : -0.000138 f+2 : -0.000085 f-2 : -0.000080 f+3 : -0.000040 f-3 : -0.000033 11 H s : -0.011700 s : -0.011700 pz : 0.000575 p : 0.001137 px : 0.000039 py : 0.000523 12 C s : -0.006995 s : -0.006995 pz : -0.035141 p : -0.081889 px : -0.014048 py : -0.032700 dz2 : -0.000028 d : 0.008328 dxz : 0.004136 dyz : 0.000169 dx2y2 : 0.000217 dxy : 0.003834 f0 : 0.000015 f : 0.000512 f+1 : 0.000230 f-1 : 0.000032 f+2 : 0.000047 f-2 : 0.000020 f+3 : 0.000131 f-3 : 0.000036 13 H s : 0.004130 s : 0.004130 pz : -0.000185 p : -0.000393 px : -0.000037 py : -0.000171 14 C s : 0.007637 s : 0.007637 pz : 0.102717 p : 0.216930 px : 0.015503 py : 0.098710 dz2 : -0.000383 d : 0.000271 dxz : 0.000477 dyz : -0.000293 dx2y2 : 0.000021 dxy : 0.000449 f0 : -0.000079 f : -0.000510 f+1 : -0.000038 f-1 : -0.000143 f+2 : -0.000097 f-2 : -0.000082 f+3 : -0.000017 f-3 : -0.000053 15 H s : -0.015119 s : -0.015119 pz : 0.000664 p : 0.001327 px : 0.000032 py : 0.000631 16 C s : -0.007242 s : -0.007242 pz : -0.035983 p : -0.081473 px : -0.009936 py : -0.035554 dz2 : 0.003847 d : 0.008201 dxz : 0.001555 dyz : 0.000344 dx2y2 : 0.001645 dxy : 0.000810 f0 : 0.000160 f : 0.000505 f+1 : 0.000032 f-1 : 0.000071 f+2 : 0.000048 f-2 : 0.000033 f+3 : 0.000070 f-3 : 0.000091 17 H s : 0.003987 s : 0.003987 pz : -0.000191 p : -0.000392 px : -0.000018 py : -0.000184 18 C s : 0.012455 s : 0.012455 pz : 0.085082 p : 0.180190 px : 0.010908 py : 0.084201 dz2 : 0.000093 d : -0.001403 dxz : -0.000690 dyz : -0.000395 dx2y2 : 0.000277 dxy : -0.000688 f0 : -0.000030 f : -0.000465 f+1 : -0.000067 f-1 : -0.000089 f+2 : -0.000114 f-2 : -0.000060 f+3 : -0.000054 f-3 : -0.000050 19 H s : -0.011221 s : -0.011221 pz : 0.000549 p : 0.001054 px : 0.000024 py : 0.000480 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.150441 0.442676 1 C : -0.278676 0.039334 2 H : 0.133274 0.006368 3 H : 0.141132 0.026129 4 H : 0.137738 0.006876 5 C : -0.277730 0.041813 6 H : 0.140847 0.021822 7 H : 0.141353 0.018681 8 H : 0.129306 0.000126 9 C : -0.157176 0.027433 10 C : -0.113372 0.122921 11 H : 0.153569 0.000026 12 C : -0.164989 -0.012310 13 H : 0.153149 -0.000038 14 C : -0.162138 0.150322 15 H : 0.148186 -0.000074 16 C : -0.162185 -0.012065 17 H : 0.151508 -0.000043 18 C : -0.116207 0.120186 19 H : 0.152854 -0.000184 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.735478 s : 2.735478 pz : 0.928720 p : 2.845285 px : 1.010001 py : 0.906564 dz2 : 0.092918 d : 0.515415 dxz : 0.126700 dyz : 0.066494 dx2y2 : 0.115096 dxy : 0.114207 f0 : 0.005829 f : 0.054264 f+1 : 0.010186 f-1 : 0.005044 f+2 : 0.006152 f-2 : 0.010045 f+3 : 0.009948 f-3 : 0.007059 1 C s : 2.816424 s : 2.816424 pz : 1.063977 p : 3.172248 px : 1.041076 py : 1.067195 dz2 : 0.065747 d : 0.264000 dxz : 0.046673 dyz : 0.030470 dx2y2 : 0.034166 dxy : 0.086944 f0 : 0.002833 f : 0.026004 f+1 : 0.004667 f-1 : 0.001685 f+2 : 0.004322 f-2 : 0.004150 f+3 : 0.005376 f-3 : 0.002972 2 H s : 0.802987 s : 0.802987 pz : 0.034985 p : 0.063739 px : 0.013221 py : 0.015534 3 H s : 0.796345 s : 0.796345 pz : 0.018768 p : 0.062523 px : 0.017145 py : 0.026611 4 H s : 0.800024 s : 0.800024 pz : 0.013494 p : 0.062238 px : 0.021259 py : 0.027485 5 C s : 2.815191 s : 2.815191 pz : 1.052484 p : 3.169678 px : 1.064937 py : 1.052257 dz2 : 0.049687 d : 0.266870 dxz : 0.079185 dyz : 0.050539 dx2y2 : 0.053790 dxy : 0.033669 f0 : 0.005790 f : 0.025991 f+1 : 0.001866 f-1 : 0.004306 f+2 : 0.003817 f-2 : 0.004628 f+3 : 0.003244 f-3 : 0.002341 6 H s : 0.797005 s : 0.797005 pz : 0.016017 p : 0.062148 px : 0.015910 py : 0.030222 7 H s : 0.796485 s : 0.796485 pz : 0.022221 p : 0.062162 px : 0.024541 py : 0.015400 8 H s : 0.806221 s : 0.806221 pz : 0.018736 p : 0.064473 px : 0.032028 py : 0.013709 9 C s : 2.696999 s : 2.696999 pz : 0.929817 p : 2.862238 px : 0.998901 py : 0.933520 dz2 : 0.088688 d : 0.539903 dxz : 0.126679 dyz : 0.069328 dx2y2 : 0.126139 dxy : 0.129070 f0 : 0.005932 f : 0.058036 f+1 : 0.009804 f-1 : 0.004809 f+2 : 0.006223 f-2 : 0.010999 f+3 : 0.012652 f-3 : 0.007617 10 C s : 2.758143 s : 2.758143 pz : 0.951251 p : 2.931137 px : 1.017044 py : 0.962843 dz2 : 0.060710 d : 0.382081 dxz : 0.089782 dyz : 0.053346 dx2y2 : 0.091435 dxy : 0.086807 f0 : 0.005252 f : 0.042011 f+1 : 0.004848 f-1 : 0.004803 f+2 : 0.004967 f-2 : 0.008300 f+3 : 0.008423 f-3 : 0.005418 11 H s : 0.783651 s : 0.783651 pz : 0.017208 p : 0.062780 px : 0.030059 py : 0.015513 12 C s : 2.764961 s : 2.764961 pz : 0.938233 p : 2.954030 px : 1.072311 py : 0.943486 dz2 : 0.043751 d : 0.401771 dxz : 0.095239 dyz : 0.053487 dx2y2 : 0.113627 dxy : 0.095666 f0 : 0.003045 f : 0.044227 f+1 : 0.009632 f-1 : 0.001967 f+2 : 0.004811 f-2 : 0.007778 f+3 : 0.011035 f-3 : 0.005958 13 H s : 0.786900 s : 0.786900 pz : 0.024037 p : 0.059951 px : 0.011064 py : 0.024849 14 C s : 2.766735 s : 2.766735 pz : 0.976064 p : 2.961850 px : 1.012146 py : 0.973640 dz2 : 0.073257 d : 0.389985 dxz : 0.086509 dyz : 0.053904 dx2y2 : 0.079022 dxy : 0.097293 f0 : 0.004730 f : 0.043569 f+1 : 0.006312 f-1 : 0.004993 f+2 : 0.005664 f-2 : 0.008598 f+3 : 0.007364 f-3 : 0.005908 15 H s : 0.790662 s : 0.790662 pz : 0.014895 p : 0.061152 px : 0.029232 py : 0.017025 16 C s : 2.764124 s : 2.764124 pz : 0.963158 p : 2.952154 px : 1.013506 py : 0.975490 dz2 : 0.068076 d : 0.401695 dxz : 0.094445 dyz : 0.056346 dx2y2 : 0.093302 dxy : 0.089526 f0 : 0.005726 f : 0.044212 f+1 : 0.005122 f-1 : 0.005065 f+2 : 0.005132 f-2 : 0.008862 f+3 : 0.008740 f-3 : 0.005565 17 H s : 0.788634 s : 0.788634 pz : 0.016341 p : 0.059857 px : 0.029071 py : 0.014445 18 C s : 2.758626 s : 2.758626 pz : 0.942586 p : 2.932608 px : 1.042616 py : 0.947406 dz2 : 0.041772 d : 0.382909 dxz : 0.088945 dyz : 0.053935 dx2y2 : 0.108109 dxy : 0.090149 f0 : 0.002964 f : 0.042063 f+1 : 0.008767 f-1 : 0.001962 f+2 : 0.004822 f-2 : 0.007446 f+3 : 0.010136 f-3 : 0.005966 19 H s : 0.784271 s : 0.784271 pz : 0.025177 p : 0.062875 px : 0.011766 py : 0.025932 SPIN 0 C s : 0.012332 s : 0.012332 pz : 0.187149 p : 0.437618 px : 0.017402 py : 0.233066 dz2 : -0.000486 d : -0.005859 dxz : -0.001233 dyz : -0.001673 dx2y2 : -0.001483 dxy : -0.000985 f0 : -0.000092 f : -0.001415 f+1 : -0.000168 f-1 : -0.000128 f+2 : -0.000107 f-2 : -0.000274 f+3 : -0.000362 f-3 : -0.000284 1 C s : -0.002457 s : -0.002457 pz : -0.003807 p : -0.015764 px : -0.009005 py : -0.002952 dz2 : 0.010219 d : 0.052523 dxz : 0.012069 dyz : 0.000603 dx2y2 : 0.001311 dxy : 0.028320 f0 : 0.000078 f : 0.005033 f+1 : 0.001934 f-1 : 0.000016 f+2 : 0.001074 f-2 : 0.000654 f+3 : 0.000217 f-3 : 0.001059 2 H s : 0.006857 s : 0.006857 pz : -0.000140 p : -0.000489 px : -0.000232 py : -0.000117 3 H s : 0.026744 s : 0.026744 pz : -0.000115 p : -0.000614 px : -0.000192 py : -0.000308 4 H s : 0.007382 s : 0.007382 pz : -0.000017 p : -0.000505 px : -0.000340 py : -0.000148 5 C s : -0.002509 s : -0.002509 pz : -0.006710 p : -0.015184 px : -0.002327 py : -0.006148 dz2 : 0.029396 d : 0.054262 dxz : 0.004971 dyz : 0.001599 dx2y2 : 0.017087 dxy : 0.001208 f0 : 0.002961 f : 0.005245 f+1 : 0.000065 f-1 : 0.000950 f+2 : 0.000524 f-2 : 0.000144 f+3 : 0.000127 f-3 : 0.000473 6 H s : 0.022470 s : 0.022470 pz : -0.000153 p : -0.000648 px : -0.000083 py : -0.000412 7 H s : 0.019299 s : 0.019299 pz : -0.000182 p : -0.000618 px : -0.000219 py : -0.000218 8 H s : 0.000453 s : 0.000453 pz : -0.000090 p : -0.000326 px : -0.000106 py : -0.000130 9 C s : -0.003708 s : -0.003708 pz : -0.025072 p : -0.058201 px : -0.007621 py : -0.025508 dz2 : 0.011394 d : 0.081653 dxz : 0.028209 dyz : 0.001069 dx2y2 : 0.015439 dxy : 0.025542 f0 : 0.001301 f : 0.007688 f+1 : 0.002074 f-1 : 0.000384 f+2 : 0.000500 f-2 : 0.000143 f+3 : 0.002661 f-3 : 0.000626 10 C s : 0.003579 s : 0.003579 pz : 0.067115 p : 0.130450 px : 0.004567 py : 0.058769 dz2 : -0.003207 d : -0.009625 dxz : -0.002196 dyz : -0.000632 dx2y2 : -0.002153 dxy : -0.001437 f0 : -0.000358 f : -0.001483 f+1 : -0.000094 f-1 : -0.000255 f+2 : -0.000172 f-2 : -0.000159 f+3 : -0.000217 f-3 : -0.000228 11 H s : -0.003832 s : -0.003832 pz : 0.001866 p : 0.003858 px : 0.000421 py : 0.001571 12 C s : -0.002038 s : -0.002038 pz : -0.022652 p : -0.047850 px : -0.004233 py : -0.020965 dz2 : 0.000977 d : 0.034137 dxz : 0.016220 dyz : 0.000659 dx2y2 : 0.001709 dxy : 0.014572 f0 : 0.000097 f : 0.003442 f+1 : 0.001619 f-1 : 0.000098 f+2 : 0.000267 f-2 : 0.000081 f+3 : 0.000971 f-3 : 0.000308 13 H s : 0.001276 s : 0.001276 pz : -0.000616 p : -0.001314 px : -0.000111 py : -0.000586 14 C s : 0.004065 s : 0.004065 pz : 0.076652 p : 0.153832 px : 0.004775 py : 0.072405 dz2 : -0.003221 d : -0.006110 dxz : -0.000261 dyz : -0.000563 dx2y2 : -0.001154 dxy : -0.000911 f0 : -0.000284 f : -0.001465 f+1 : -0.000247 f-1 : -0.000271 f+2 : -0.000170 f-2 : -0.000120 f+3 : -0.000094 f-3 : -0.000278 15 H s : -0.004725 s : -0.004725 pz : 0.002095 p : 0.004651 px : 0.000548 py : 0.002008 16 C s : -0.002041 s : -0.002041 pz : -0.022887 p : -0.047523 px : -0.002711 py : -0.021925 dz2 : 0.015718 d : 0.034073 dxz : 0.006138 dyz : 0.000743 dx2y2 : 0.008014 dxy : 0.003459 f0 : 0.001143 f : 0.003427 f+1 : 0.000282 f-1 : 0.000445 f+2 : 0.000254 f-2 : 0.000097 f+3 : 0.000535 f-3 : 0.000670 17 H s : 0.001264 s : 0.001264 pz : -0.000577 p : -0.001306 px : -0.000185 py : -0.000545 18 C s : 0.003545 s : 0.003545 pz : 0.064256 p : 0.127779 px : 0.004160 py : 0.059363 dz2 : -0.000577 d : -0.009642 dxz : -0.003590 dyz : -0.000886 dx2y2 : -0.001210 dxy : -0.003379 f0 : -0.000073 f : -0.001496 f+1 : -0.000468 f-1 : -0.000119 f+2 : -0.000209 f-2 : -0.000132 f+3 : -0.000329 f-3 : -0.000166 19 H s : -0.003796 s : -0.003796 pz : 0.001905 p : 0.003611 px : 0.000085 py : 0.001621 ***************************** * 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 5.9824 6.0000 0.0176 3.7586 3.4576 0.3009 1 C 6.3648 6.0000 -0.3648 3.8996 3.8978 0.0018 2 H 0.8585 1.0000 0.1415 0.9682 0.9681 0.0001 3 H 0.8640 1.0000 0.1360 0.9631 0.9613 0.0018 4 H 0.8588 1.0000 0.1412 0.9653 0.9652 0.0001 5 C 6.3655 6.0000 -0.3655 3.9024 3.9005 0.0019 6 H 0.8611 1.0000 0.1389 0.9650 0.9638 0.0012 7 H 0.8613 1.0000 0.1387 0.9626 0.9618 0.0009 8 H 0.8694 1.0000 0.1306 0.9868 0.9868 0.0000 9 C 5.7651 6.0000 0.2349 3.5340 3.5271 0.0070 10 C 6.2452 6.0000 -0.2452 3.8602 3.8333 0.0269 11 H 0.8760 1.0000 0.1240 0.9746 0.9744 0.0001 12 C 6.1824 6.0000 -0.1824 3.9098 3.9058 0.0040 13 H 0.8577 1.0000 0.1423 0.9576 0.9576 0.0000 14 C 6.1479 6.0000 -0.1479 3.8885 3.8518 0.0367 15 H 0.8739 1.0000 0.1261 0.9633 0.9631 0.0002 16 C 6.1331 6.0000 -0.1331 3.9248 3.9208 0.0039 17 H 0.8747 1.0000 0.1253 0.9627 0.9627 0.0000 18 C 6.2825 6.0000 -0.2825 3.8743 3.8482 0.0260 19 H 0.8757 1.0000 0.1243 0.9829 0.9827 0.0001 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.0549 B( 0-C , 5-C ) : 1.0254 B( 0-C , 9-C ) : 1.2543 B( 1-C , 2-H ) : 0.9490 B( 1-C , 3-H ) : 0.9317 B( 1-C , 4-H ) : 0.9558 B( 5-C , 6-H ) : 0.9454 B( 5-C , 7-H ) : 0.9529 B( 5-C , 8-H ) : 0.9603 B( 9-C , 10-C ) : 1.1884 B( 9-C , 18-C ) : 1.1688 B( 10-C , 11-H ) : 0.9880 B( 10-C , 12-C ) : 1.4590 B( 12-C , 13-H ) : 0.9922 B( 12-C , 14-C ) : 1.3412 B( 14-C , 15-H ) : 0.9785 B( 14-C , 16-C ) : 1.3475 B( 16-C , 17-H ) : 0.9787 B( 16-C , 18-C ) : 1.4801 B( 18-C , 19-H ) : 1.0019 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 23 sec Total time .... 23.192 sec Sum of individual times .... 22.795 sec ( 98.3%) Fock matrix formation .... 21.534 sec ( 92.9%) Split-RI-J .... 1.935 sec ( 9.0% of F) Chain of spheres X .... 15.955 sec ( 74.1% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 1.483 sec ( 6.9% of F) Basis function eval. .... 0.228 sec ( 15.4% of XC) Density eval. .... 0.401 sec ( 27.1% of XC) XC-Functional eval. .... 0.029 sec ( 2.0% of XC) XC-Potential eval. .... 0.754 sec ( 50.9% of XC) Diagonalization .... 0.036 sec ( 0.2%) Density matrix formation .... 0.014 sec ( 0.1%) Population analysis .... 0.045 sec ( 0.2%) Initial guess .... 0.059 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.045 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.172 sec ( 0.7%) Grid generation .... 0.936 sec ( 4.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -348.868373729634 ------------------------- -------------------- *** 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 ... iPrPhyl.gbw Electron density file ... iPrPhyl.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.099007, 2.714194 -0.766086) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -5.68127 2.65850 1.87086 Nuclear contribution : 6.17630 -2.88378 -2.05369 ----------------------------------------- Total Dipole Moment : 0.49503 -0.22528 -0.18283 ----------------------------------------- Magnitude (a.u.) : 0.57379 Magnitude (Debye) : 1.45845 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.116729 0.039542 0.029881 Rotational constants in MHz : 3499.436567 1185.424593 895.797419 Dipole components along the rotational axes: x,y,z [a.u.] : -0.573330 -0.001867 0.022867 x,y,z [Debye]: -1.457288 -0.004745 0.058123 ************************************************************ * 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 ( 67.6 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 ( 3.8 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 ( 49.5 sec) Exchange-correlation integral derivatives ... done ( 63.3 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 25.9 sec) XC Response fock operator R(S(x)) ... done ( 22.5 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: 0.007463904759 CP-SCF ITERATION 2: 0.002190838750 CP-SCF ITERATION 3: 0.000391578612 CP-SCF ITERATION 4: 0.000062729285 CP-SCF ITERATION 5: 0.000022321840 CP-SCF ITERATION 6: 0.000002991891 CP-SCF ITERATION 7: 0.000000529967 CP-SCF ITERATION 8: 0.000000060805 CP-SCF ITERATION 9: 0.000000013493 CP-SCF ITERATION 10: 0.000000009987 ... done ( 283.0 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 ( 221.4 sec) Exchange-correlation Hessian ... done ( 23.6 sec) Dipol derivatives ... done ( 1.8 sec) Total SCF Hessian time: 0 days 0 hours 12 min 54 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 591.1 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: -53.44 cm**-1 ***imaginary mode*** 7: 46.15 cm**-1 8: 88.08 cm**-1 9: 136.15 cm**-1 10: 249.64 cm**-1 11: 337.87 cm**-1 12: 366.26 cm**-1 13: 408.83 cm**-1 14: 452.92 cm**-1 15: 497.58 cm**-1 16: 506.84 cm**-1 17: 618.70 cm**-1 18: 680.03 cm**-1 19: 726.35 cm**-1 20: 758.84 cm**-1 21: 812.50 cm**-1 22: 877.80 cm**-1 23: 926.35 cm**-1 24: 937.87 cm**-1 25: 952.56 cm**-1 26: 966.37 cm**-1 27: 969.35 cm**-1 28: 986.38 cm**-1 29: 1029.88 cm**-1 30: 1040.60 cm**-1 31: 1098.89 cm**-1 32: 1104.46 cm**-1 33: 1151.37 cm**-1 34: 1185.31 cm**-1 35: 1238.63 cm**-1 36: 1321.50 cm**-1 37: 1364.31 cm**-1 38: 1365.11 cm**-1 39: 1367.07 cm**-1 40: 1385.39 cm**-1 41: 1430.92 cm**-1 42: 1434.10 cm**-1 43: 1449.81 cm**-1 44: 1458.57 cm**-1 45: 1467.83 cm**-1 46: 1512.85 cm**-1 47: 1576.70 cm**-1 48: 1611.04 cm**-1 49: 2989.35 cm**-1 50: 2996.15 cm**-1 51: 3036.54 cm**-1 52: 3067.49 cm**-1 53: 3118.38 cm**-1 54: 3147.97 cm**-1 55: 3164.36 cm**-1 56: 3170.21 cm**-1 57: 3190.52 cm**-1 58: 3201.61 cm**-1 59: 3204.65 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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0.037523 0.019238 -0.000514 -0.063552 0.045270 5 0.003416 -0.014780 -0.007356 0.000540 0.045327 0.071961 6 -0.029187 0.031031 0.012898 0.001390 0.047376 0.081834 7 -0.021912 -0.050890 -0.023482 -0.002778 -0.134660 -0.225423 8 0.008169 -0.230901 -0.106726 -0.011016 -0.422384 -0.822469 9 -0.003237 -0.351673 -0.171857 0.001303 0.170914 0.022671 10 -0.008987 -0.627323 -0.302995 0.001100 0.275166 0.069483 11 -0.036647 0.397053 0.191441 0.001760 -0.173619 -0.018588 12 0.013144 -0.164356 -0.070094 -0.010483 -0.514016 0.310417 13 0.001171 0.225931 0.094733 0.011821 0.625066 -0.387692 14 0.006443 0.008748 0.002690 0.001382 0.058634 -0.018186 15 0.001800 -0.013900 0.029837 -0.026641 0.000090 0.001790 16 -0.009119 0.019895 -0.040992 -0.058792 0.000256 -0.000090 17 -0.008259 0.006139 -0.014546 0.061730 -0.001807 0.000670 18 0.017341 0.104144 -0.216363 -0.193844 0.000828 0.000380 19 0.001167 -0.304743 0.629236 0.501592 0.001535 -0.001896 20 0.012573 0.127389 -0.261621 -0.193174 0.001213 -0.000556 21 0.013653 0.157611 -0.339277 0.574373 -0.014571 -0.002470 22 0.007865 0.076377 -0.160535 0.229652 -0.006488 -0.001390 23 0.007943 -0.152655 0.327171 -0.526882 0.013578 0.001072 24 -0.020233 -0.096862 0.200900 -0.063036 0.011485 -0.017505 25 0.025710 -0.011152 0.025120 -0.023028 0.003541 -0.002825 26 0.019462 -0.052870 0.110512 -0.019524 0.006637 -0.009475 27 -0.088156 -0.000573 -0.001876 0.000062 -0.000303 0.000151 28 0.041765 0.000512 0.000828 -0.000492 0.000054 0.000560 29 0.028431 0.000301 0.000580 0.000335 0.000331 0.000109 30 0.226431 -0.000550 -0.000073 -0.000005 -0.001662 -0.005216 31 -0.143454 -0.000262 -0.000494 -0.000012 -0.000465 -0.001794 32 -0.105505 -0.000404 -0.000513 0.000019 -0.000743 -0.002514 33 -0.041168 0.005257 0.003372 -0.000030 0.015457 0.056070 34 0.219953 0.002866 0.001730 -0.000099 0.006870 0.021075 35 0.204931 0.002177 0.001610 0.000108 0.007690 0.025965 36 -0.319386 -0.000058 -0.000252 -0.000006 -0.000007 0.000056 37 0.082983 -0.000014 -0.000097 0.000050 -0.000005 0.000795 38 0.035899 -0.000005 -0.000136 -0.000012 0.000032 0.000773 39 0.413103 -0.000016 0.000187 -0.000025 -0.000010 -0.000458 40 0.030770 -0.000105 0.001120 -0.000209 -0.000916 -0.010987 41 0.084717 -0.000138 0.001112 -0.000187 -0.000799 -0.010657 42 0.134836 0.000032 0.000131 -0.000001 0.000041 -0.000067 43 -0.066916 -0.000038 -0.000052 0.000024 0.000030 0.000087 44 -0.046272 -0.000021 -0.000030 0.000012 0.000035 0.000090 45 0.150714 0.000668 0.001019 -0.000030 0.000360 0.001096 46 -0.072701 -0.000358 -0.000514 0.000109 -0.000153 -0.000708 47 -0.051638 -0.000284 -0.000351 -0.000077 -0.000220 -0.000537 48 -0.229968 -0.000049 0.000050 -0.000014 0.000102 0.000074 49 0.188948 0.000150 0.000131 -0.000033 0.000034 0.000045 50 0.152050 0.000167 0.000138 0.000024 0.000010 0.000066 51 0.133819 -0.001043 -0.001011 -0.000028 -0.000616 -0.001471 52 -0.301008 -0.000457 -0.000465 -0.000076 -0.000298 -0.000516 53 -0.272283 -0.000553 -0.000549 0.000083 -0.000401 -0.000754 54 0.264317 0.000431 0.000468 0.000008 0.000033 0.000198 55 -0.099271 -0.000364 0.000764 -0.000274 0.000146 -0.000332 56 -0.060792 -0.000340 0.000827 -0.000263 0.000187 -0.000252 57 -0.270015 0.000765 -0.002102 0.000574 -0.000223 -0.000143 58 -0.058585 0.002967 -0.006815 0.002596 -0.002239 0.003242 59 -0.095167 0.002615 -0.006309 0.002214 -0.002118 0.002870 54 55 56 57 58 59 0 -0.001308 0.000133 0.000042 -0.000100 0.000266 0.000561 1 0.001137 -0.000064 -0.000015 0.000030 0.000450 -0.000014 2 0.000970 -0.000006 -0.000014 0.000009 0.000518 0.000104 3 -0.000465 -0.000598 -0.000369 -0.000322 -0.000471 -0.000897 4 0.001665 0.000688 0.000536 0.000532 0.000617 0.001316 5 0.000995 0.001593 0.001339 0.001387 0.001820 0.004151 6 0.000543 0.002240 0.001886 0.002079 0.003109 0.007171 7 -0.004196 -0.005609 -0.004691 -0.005187 -0.007323 -0.016525 8 -0.012570 -0.018788 -0.016308 -0.017202 -0.023819 -0.052441 9 -0.001188 0.001366 0.000237 0.000377 0.000836 0.001100 10 -0.001848 0.002648 0.000902 0.001034 0.001834 0.003458 11 0.001390 -0.000790 -0.000089 -0.000090 -0.000211 -0.000216 12 0.012037 0.005049 0.002815 0.002766 0.004654 0.005953 13 -0.012953 -0.006378 -0.003902 -0.003727 -0.005889 -0.008970 14 0.000108 -0.000368 -0.000386 -0.000376 -0.000523 -0.001098 15 -0.079850 -0.004585 0.006525 -0.004254 0.009259 -0.003475 16 -0.005674 -0.000293 0.000534 -0.000405 0.000901 -0.000349 17 -0.034106 -0.001977 0.002968 -0.002040 0.004579 -0.001714 18 0.032701 0.002020 -0.002401 0.001392 -0.002592 0.000580 19 -0.142116 -0.008886 0.010791 -0.006482 0.013433 -0.004053 20 0.053302 0.003099 -0.004045 0.002397 -0.004994 0.001730 21 0.116075 0.006838 -0.008753 0.005135 -0.010520 0.002862 22 0.058078 0.003304 -0.004423 0.002638 -0.005543 0.001915 23 -0.129304 -0.007694 0.009618 -0.005542 0.011561 -0.003145 24 0.817364 0.048418 -0.070593 0.048408 -0.109725 0.040597 25 0.133939 0.007813 -0.011474 0.007788 -0.017335 0.006203 26 0.464906 0.027208 -0.039724 0.026967 -0.060273 0.022053 27 -0.000577 -0.000000 0.000198 0.000783 -0.001718 0.001061 28 -0.000330 0.000061 0.000255 -0.000333 -0.000931 -0.001369 29 -0.000370 0.000044 0.000270 -0.000209 -0.001149 -0.001195 30 -0.000158 0.009961 0.007494 0.013769 0.028285 0.065351 31 -0.000208 0.005176 0.004138 0.006414 0.010034 0.023467 32 -0.000212 0.006133 0.004875 0.007823 0.013152 0.030565 33 0.003157 -0.139780 -0.107401 -0.174035 -0.326573 -0.746984 34 0.001510 -0.052449 -0.040440 -0.065575 -0.119305 -0.274013 35 0.001837 -0.067912 -0.052285 -0.084889 -0.155685 -0.357288 36 0.000041 -0.000614 -0.000617 -0.003307 -0.001115 -0.001266 37 0.000333 -0.046102 -0.034510 -0.016462 0.003295 0.017798 38 0.000323 -0.044359 -0.033230 -0.016258 0.002998 0.016920 39 -0.000065 0.012326 0.008894 0.007363 0.000596 -0.003166 40 -0.004067 0.537243 0.395786 0.179334 -0.032651 -0.184608 41 -0.003948 0.517736 0.381338 0.173240 -0.031324 -0.177681 42 0.000658 -0.029934 0.009684 0.065445 0.008516 -0.015506 43 -0.000325 0.015280 -0.002178 -0.032106 -0.005882 0.006936 44 -0.000226 0.010804 -0.000828 -0.022347 -0.004554 0.004651 45 -0.008821 0.370726 -0.099507 -0.739426 -0.102672 0.162782 46 0.004474 -0.182539 0.046215 0.363057 0.052217 -0.079202 47 0.003164 -0.127254 0.031497 0.252660 0.036841 -0.054943 48 -0.004471 0.033437 -0.058640 0.019034 0.022808 -0.012437 49 -0.001878 0.011476 -0.020227 0.009242 0.006583 -0.004049 50 -0.002406 0.015591 -0.027467 0.011529 0.009441 -0.005615 51 0.057598 -0.391607 0.676377 -0.221578 -0.232777 0.129876 52 0.020544 -0.137512 0.237041 -0.080522 -0.080587 0.045754 53 0.027691 -0.185783 0.320520 -0.107867 -0.109385 0.061752 54 0.000350 -0.001221 0.002611 -0.002335 0.001446 -0.000750 55 0.010777 -0.005952 0.010667 -0.016351 0.053767 -0.020201 56 0.010475 -0.005807 0.010538 -0.015938 0.051686 -0.019361 57 -0.007268 0.003998 -0.007466 0.010429 -0.025975 0.010277 58 -0.118869 0.077464 -0.139664 0.196748 -0.619047 0.229603 59 -0.113971 0.074839 -0.135047 0.190178 -0.597461 0.221618 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 46.15 0.323262 ( -0.184147 0.384950 -0.375720) 8: 88.08 0.758823 ( 0.231783 -0.710208 0.448000) 9: 136.15 1.682724 ( -0.189050 -0.956015 0.856165) 10: 249.64 0.678307 ( 0.430168 0.649833 0.266421) 11: 337.87 6.710748 ( -0.199422 -1.905282 1.743812) 12: 366.26 0.597491 ( -0.705862 0.310760 0.051759) 13: 408.83 0.048237 ( 0.087422 0.095523 -0.177398) 14: 452.92 1.972039 ( 0.430575 0.878652 1.007281) 15: 497.58 1.691624 ( -0.532955 0.979435 -0.669545) 16: 506.84 12.522227 ( -0.414443 -2.045765 2.857501) 17: 618.70 0.045320 ( 0.047118 -0.051043 0.201233) 18: 680.03 90.278823 ( 0.962648 6.367391 -6.986305) 19: 726.35 8.685153 ( -2.567394 1.179330 0.838344) 20: 758.84 51.487194 ( 0.608684 5.009015 -5.101614) 21: 812.50 0.020586 ( -0.023099 0.140671 0.016254) 22: 877.80 7.693321 ( -0.192073 -1.648443 2.222401) 23: 926.35 2.954076 ( -1.622580 0.550354 0.135715) 24: 937.87 2.536806 ( 1.239678 -0.880553 -0.473950) 25: 952.56 0.035625 ( -0.025272 -0.161889 -0.093692) 26: 966.37 10.007591 ( -2.976157 1.060711 0.158021) 27: 969.35 2.742470 ( -1.628147 0.297410 -0.056170) 28: 986.38 3.929747 ( 1.629834 -0.818967 -0.776325) 29: 1029.88 12.049520 ( -3.112157 -1.023224 1.147611) 30: 1040.60 31.442136 ( 4.742228 -2.497312 -1.648285) 31: 1098.89 12.052733 ( 1.089394 2.443902 2.212080) 32: 1104.46 22.292122 ( -3.978027 2.055040 1.498077) 33: 1151.37 0.620210 ( 0.334996 0.554049 0.448350) 34: 1185.31 0.053556 ( -0.223638 -0.003662 0.059403) 35: 1238.63 3.163351 ( 1.341685 0.745114 0.898910) 36: 1321.50 0.492132 ( 0.562360 0.419165 0.013540) 37: 1364.31 23.032760 ( -2.766630 2.930725 2.605641) 38: 1365.11 17.584120 ( 1.995530 3.086753 2.018400) 39: 1367.07 10.602329 ( -1.654732 -1.698664 -2.231307) 40: 1385.39 32.414426 ( 5.423388 -1.334583 -1.104615) 41: 1430.92 7.399365 ( -0.457276 -2.648411 0.419740) 42: 1434.10 7.415756 ( -1.457587 0.167179 -2.294177) 43: 1449.81 15.824383 ( 0.125970 -2.870489 2.751147) 44: 1458.57 1.658125 ( -1.041334 0.747255 0.123932) 45: 1467.83 13.823742 ( 1.713449 0.828434 3.193984) 46: 1512.85 23.638853 ( 4.427855 -1.520359 -1.312044) 47: 1576.70 2.877190 ( 0.856051 0.976344 1.091384) 48: 1611.04 17.767022 ( -3.680475 1.642670 1.234002) 49: 2989.35 27.785015 ( 3.901374 3.528816 0.334300) 50: 2996.15 72.739918 ( 7.008545 -3.676031 -3.179153) 51: 3036.54 25.734008 ( -1.658908 -2.922859 3.799858) 52: 3067.49 29.962769 ( 3.219314 -3.721415 2.397885) 53: 3118.38 22.789578 ( -1.468493 2.519359 3.779674) 54: 3147.97 19.229546 ( -3.786179 -0.614662 -2.125226) 55: 3164.36 6.333979 ( 1.370690 -1.586181 -1.392558) 56: 3170.21 12.723978 ( -2.039032 -2.029582 -2.108820) 57: 3190.52 22.449858 ( 3.869661 -2.177145 -1.653972) 58: 3201.61 25.229303 ( 2.853666 2.740584 3.094365) 59: 3204.65 2.743568 ( 0.632749 1.053296 1.110750) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 53 -------------------------- 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 but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 46.15 E(vib) ... 0.53 freq. 88.08 E(vib) ... 0.48 freq. 136.15 E(vib) ... 0.42 freq. 249.64 E(vib) ... 0.31 freq. 337.87 E(vib) ... 0.24 freq. 366.26 E(vib) ... 0.22 freq. 408.83 E(vib) ... 0.19 freq. 452.92 E(vib) ... 0.16 freq. 497.58 E(vib) ... 0.14 freq. 506.84 E(vib) ... 0.14 freq. 618.70 E(vib) ... 0.09 freq. 680.03 E(vib) ... 0.08 freq. 726.35 E(vib) ... 0.06 freq. 758.84 E(vib) ... 0.06 freq. 812.50 E(vib) ... 0.05 freq. 877.80 E(vib) ... 0.04 freq. 926.35 E(vib) ... 0.03 freq. 937.87 E(vib) ... 0.03 freq. 952.56 E(vib) ... 0.03 freq. 966.37 E(vib) ... 0.03 freq. 969.35 E(vib) ... 0.03 freq. 986.38 E(vib) ... 0.02 freq. 1029.88 E(vib) ... 0.02 freq. 1040.60 E(vib) ... 0.02 freq. 1098.89 E(vib) ... 0.02 freq. 1104.46 E(vib) ... 0.02 freq. 1151.37 E(vib) ... 0.01 freq. 1185.31 E(vib) ... 0.01 freq. 1238.63 E(vib) ... 0.01 freq. 1321.50 E(vib) ... 0.01 freq. 1364.31 E(vib) ... 0.01 freq. 1365.11 E(vib) ... 0.01 freq. 1367.07 E(vib) ... 0.01 freq. 1385.39 E(vib) ... 0.00 freq. 1430.92 E(vib) ... 0.00 freq. 1434.10 E(vib) ... 0.00 freq. 1449.81 E(vib) ... 0.00 freq. 1458.57 E(vib) ... 0.00 freq. 1467.83 E(vib) ... 0.00 freq. 1512.85 E(vib) ... 0.00 freq. 1576.70 E(vib) ... 0.00 freq. 1611.04 E(vib) ... 0.00 freq. 2989.35 E(vib) ... 0.00 freq. 2996.15 E(vib) ... 0.00 freq. 3036.54 E(vib) ... 0.00 freq. 3067.49 E(vib) ... 0.00 freq. 3118.38 E(vib) ... 0.00 freq. 3147.97 E(vib) ... 0.00 freq. 3164.36 E(vib) ... 0.00 freq. 3170.21 E(vib) ... 0.00 freq. 3190.52 E(vib) ... 0.00 freq. 3201.61 E(vib) ... 0.00 freq. 3204.65 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 ... -348.86837373 Eh Zero point energy ... 0.16900588 Eh 106.05 kcal/mol Thermal vibrational correction ... 0.00559366 Eh 3.51 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 -348.69094164 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00842621 Eh 5.29 kcal/mol Non-thermal (ZPE) correction 0.16900588 Eh 106.05 kcal/mol ----------------------------------------------------------------------- Total correction 0.17743209 Eh 111.34 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -348.69094164 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -348.68999743 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: 0.116729 0.039542 0.029881 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.00937303 Eh 5.88 kcal/mol Rotational entropy ... 0.01370715 Eh 8.60 kcal/mol Translational entropy ... 0.01911983 Eh 12.00 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04285447 Eh 26.89 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -348.68999743 Eh Total entropy correction ... -0.04285447 Eh -26.89 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -348.73285190 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.13552183 Eh 85.04 kcal/mol Timings for individual modules: Sum of individual times ... 1913.104 sec (= 31.885 min) GTO integral calculation ... 20.362 sec (= 0.339 min) 1.1 % SCF iterations ... 899.860 sec (= 14.998 min) 47.0 % SCF Gradient evaluation ... 215.320 sec (= 3.589 min) 11.3 % Geometry relaxation ... 2.140 sec (= 0.036 min) 0.1 % Analytical frequency calculation... 775.422 sec (= 12.924 min) 40.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 31 minutes 55 seconds 984 msec