***************** * 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 = Xthide.inp | 1> #Xanthene Reference Calculation | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %SCF | 5> SOSCFStart 0.000333 | 6> end | 7> | 8> * xyz -1 1 | 9> H -0.07825 -0.84125 -0.29794 | 10> C 0.02339 0.24093 -0.31811 | 11> C 1.30859 0.80040 -0.14719 | 12> C -1.13438 1.03043 -0.14306 | 13> C 1.46505 2.21549 -0.10247 | 14> C 2.69229 2.77598 0.18704 | 15> C 3.83171 1.99550 0.38078 | 16> C 3.70743 0.61321 0.28042 | 17> C 2.48067 0.02906 0.03411 | 18> C -2.42695 0.49036 0.05617 | 19> C -3.52620 1.29361 0.28449 | 20> C -3.39908 2.67781 0.34802 | 21> C -2.13462 3.23186 0.15032 | 22> C -1.02863 2.45033 -0.11478 | 23> H 2.77296 3.86024 0.23047 | 24> H 4.78967 2.45670 0.59035 | 25> H 4.58122 -0.01869 0.40998 | 26> H 2.40382 -1.05420 -0.01460 | 27> H -4.25873 3.30976 0.53680 | 28> H -2.01618 4.31317 0.17203 | 29> H -2.54849 -0.58979 0.03545 | 30> H -4.49971 0.83343 0.42695 | 31> O 0.28780 3.04829 -0.50855 | 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 The first mode is .... 62 The number of degrees of freedom .... 63 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,H 0) 1.0871 0.363917 2. B(C 2,C 1) 1.4121 0.576126 3. B(C 3,C 1) 1.4122 0.575808 4. B(C 4,C 2) 1.4244 0.550593 5. B(C 5,C 4) 1.3799 0.648449 6. B(C 6,C 5) 1.3946 0.614284 7. B(C 7,C 6) 1.3915 0.621387 8. B(C 8,C 7) 1.3809 0.646075 9. B(C 8,C 2) 1.4148 0.570429 10. B(C 9,C 3) 1.4150 0.570059 11. B(C 10,C 9) 1.3805 0.647063 12. B(C 11,C 10) 1.3915 0.621418 13. B(C 12,C 11) 1.3946 0.614322 14. B(C 13,C 12) 1.3800 0.648279 15. B(C 13,C 3) 1.4241 0.551205 16. B(H 14,C 5) 1.0881 0.362590 17. B(H 15,C 6) 1.0837 0.368590 18. B(H 16,C 7) 1.0861 0.365309 19. B(H 17,C 8) 1.0871 0.363991 20. B(H 18,C 11) 1.0835 0.368787 21. B(H 19,C 12) 1.0880 0.362764 22. B(H 20,C 9) 1.0872 0.363871 23. B(H 21,C 10) 1.0862 0.365192 24. B(O 22,C 13) 1.4985 0.375594 25. B(O 22,C 4) 1.4981 0.376159 26. A(H 0,C 1,C 3) 118.5257 0.349149 27. A(H 0,C 1,C 2) 118.5058 0.349181 28. A(C 2,C 1,C 3) 120.6410 0.422748 29. A(C 1,C 2,C 8) 123.6086 0.422040 30. A(C 4,C 2,C 8) 116.5264 0.418641 31. A(C 1,C 2,C 4) 119.8270 0.419383 32. A(C 1,C 3,C 9) 123.5717 0.421950 33. A(C 1,C 3,C 13) 119.9323 0.419425 34. A(C 9,C 3,C 13) 116.4614 0.418675 35. A(C 5,C 4,O 22) 122.0028 0.397748 36. A(C 2,C 4,O 22) 117.2214 0.386525 37. A(C 2,C 4,C 5) 120.5177 0.428346 38. A(C 4,C 5,C 6) 121.9016 0.436858 39. A(C 4,C 5,H 14) 118.6236 0.356019 40. A(C 6,C 5,H 14) 119.4415 0.352767 41. A(C 5,C 6,C 7) 118.2257 0.433518 42. A(C 7,C 6,H 15) 121.0432 0.354439 43. A(C 5,C 6,H 15) 120.7258 0.353749 44. A(C 6,C 7,H 16) 119.8351 0.353902 45. A(C 6,C 7,C 8) 120.8265 0.437475 46. A(C 8,C 7,H 16) 119.3333 0.356249 47. A(C 7,C 8,H 17) 119.4944 0.356030 48. A(C 2,C 8,H 17) 118.6187 0.348609 49. A(C 2,C 8,C 7) 121.8847 0.430791 50. A(C 3,C 9,C 10) 121.9115 0.430859 51. A(C 10,C 9,H 20) 119.4882 0.356102 52. A(C 3,C 9,H 20) 118.5983 0.348551 53. A(C 9,C 10,C 11) 120.9060 0.437599 54. A(C 11,C 10,H 21) 119.8245 0.353886 55. A(C 9,C 10,H 21) 119.2659 0.356322 56. A(C 10,C 11,C 12) 118.1358 0.433526 57. A(C 12,C 11,H 18) 120.8199 0.353785 58. A(C 10,C 11,H 18) 121.0420 0.354474 59. A(C 13,C 12,H 19) 118.6495 0.356032 60. A(C 11,C 12,H 19) 119.3876 0.352800 61. A(C 11,C 12,C 13) 121.9319 0.436842 62. A(C 12,C 13,O 22) 121.9085 0.397625 63. A(C 3,C 13,O 22) 117.2494 0.386499 64. A(C 3,C 13,C 12) 120.5952 0.428411 65. A(C 4,O 22,C 13) 113.4081 0.359606 66. D(C 4,C 2,C 1,C 3) -14.4716 0.022790 67. D(C 8,C 2,C 1,H 0) 0.7776 0.022790 68. D(C 4,C 2,C 1,H 0) -176.8977 0.022790 69. D(C 8,C 2,C 1,C 3) 163.2037 0.022790 70. D(C 13,C 3,C 1,H 0) 177.6826 0.022764 71. D(C 9,C 3,C 1,C 2) -162.5250 0.022764 72. D(C 9,C 3,C 1,H 0) -0.1023 0.022764 73. D(C 13,C 3,C 1,C 2) 15.2599 0.022764 74. D(O 22,C 4,C 2,C 8) 170.4162 0.020740 75. D(O 22,C 4,C 2,C 1) -11.7476 0.020740 76. D(C 5,C 4,C 2,C 1) 173.9719 0.020740 77. D(C 5,C 4,C 2,C 8) -3.8643 0.020740 78. D(C 6,C 5,C 4,O 22) -170.8192 0.029267 79. D(C 6,C 5,C 4,C 2) 3.1823 0.029267 80. D(H 14,C 5,C 4,C 2) -178.9302 0.029267 81. D(H 14,C 5,C 4,O 22) 7.0682 0.029267 82. D(H 15,C 6,C 5,H 14) 1.0605 0.026082 83. D(H 15,C 6,C 5,C 4) 178.9311 0.026082 84. D(C 7,C 6,C 5,H 14) -178.1188 0.026082 85. D(C 7,C 6,C 5,C 4) -0.2482 0.026082 86. D(H 16,C 7,C 6,H 15) -0.2002 0.026726 87. D(H 16,C 7,C 6,C 5) 178.9764 0.026726 88. D(C 8,C 7,C 6,H 15) 178.9714 0.026726 89. D(C 8,C 7,C 6,C 5) -1.8520 0.026726 90. D(C 2,C 8,C 7,H 16) -179.8043 0.029039 91. D(C 2,C 8,C 7,C 6) 1.0199 0.029039 92. D(H 17,C 8,C 2,C 4) -178.7262 0.022322 93. D(H 17,C 8,C 2,C 1) 3.5278 0.022322 94. D(C 7,C 8,C 2,C 4) 1.8203 0.022322 95. D(H 17,C 8,C 7,C 6) -178.4289 0.029039 96. D(C 7,C 8,C 2,C 1) -175.9257 0.022322 97. D(H 17,C 8,C 7,H 16) 0.7469 0.029039 98. D(H 20,C 9,C 3,C 13) 179.6392 0.022292 99. D(H 20,C 9,C 3,C 1) -2.5050 0.022292 100. D(C 10,C 9,C 3,C 13) -0.8664 0.022292 101. D(C 10,C 9,C 3,C 1) 176.9894 0.022292 102. D(H 21,C 10,C 9,H 20) -0.8135 0.029134 103. D(H 21,C 10,C 9,C 3) 179.6965 0.029134 104. D(C 11,C 10,C 9,H 20) 178.4962 0.029134 105. D(C 11,C 10,C 9,C 3) -0.9938 0.029134 106. D(H 18,C 11,C 10,H 21) -0.0863 0.026729 107. D(H 18,C 11,C 10,C 9) -179.3922 0.026729 108. D(C 12,C 11,C 10,H 21) -179.5440 0.026729 109. D(C 12,C 11,C 10,C 9) 1.1501 0.026729 110. D(H 19,C 12,C 11,H 18) -0.9068 0.026086 111. D(H 19,C 12,C 11,C 10) 178.5522 0.026086 112. D(C 13,C 12,C 11,H 18) -178.8497 0.026086 113. D(C 13,C 12,C 11,C 10) 0.6093 0.026086 114. D(O 22,C 13,C 12,H 19) -6.3533 0.029251 115. D(C 3,C 13,C 12,H 19) 179.5134 0.029251 116. D(C 3,C 13,C 12,C 11) -2.5291 0.029251 117. D(O 22,C 13,C 3,C 9) -171.8150 0.020788 118. D(O 22,C 13,C 3,C 1) 10.2465 0.020788 119. D(O 22,C 13,C 12,C 11) 171.6043 0.029251 120. D(C 12,C 13,C 3,C 9) 2.5840 0.020788 121. D(C 12,C 13,C 3,C 1) -175.3545 0.020788 122. D(C 4,O 22,C 13,C 12) 151.1858 0.010242 123. D(C 4,O 22,C 13,C 3) -34.4939 0.010242 124. D(C 13,O 22,C 4,C 5) -150.5558 0.010271 125. D(C 13,O 22,C 4,C 2) 35.2547 0.010271 ----------------------------------------------------------------- Number of atoms .... 23 Number of degrees of freedom .... 125 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.078250 -0.841250 -0.297940 C 0.023390 0.240930 -0.318110 C 1.308590 0.800400 -0.147190 C -1.134380 1.030430 -0.143060 C 1.465050 2.215490 -0.102470 C 2.692290 2.775980 0.187040 C 3.831710 1.995500 0.380780 C 3.707430 0.613210 0.280420 C 2.480670 0.029060 0.034110 C -2.426950 0.490360 0.056170 C -3.526200 1.293610 0.284490 C -3.399080 2.677810 0.348020 C -2.134620 3.231860 0.150320 C -1.028630 2.450330 -0.114780 H 2.772960 3.860240 0.230470 H 4.789670 2.456700 0.590350 H 4.581220 -0.018690 0.409980 H 2.403820 -1.054200 -0.014600 H -4.258730 3.309760 0.536800 H -2.016180 4.313170 0.172030 H -2.548490 -0.589790 0.035450 H -4.499710 0.833430 0.426950 O 0.287800 3.048290 -0.508550 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.147871 -1.589732 -0.563025 1 C 6.0000 0 12.011 0.044201 0.455292 -0.601141 2 C 6.0000 0 12.011 2.472877 1.512537 -0.278149 3 C 6.0000 0 12.011 -2.143668 1.947231 -0.270344 4 C 6.0000 0 12.011 2.768543 4.186669 -0.193640 5 C 6.0000 0 12.011 5.087691 5.245842 0.353454 6 C 6.0000 0 12.011 7.240883 3.770949 0.719570 7 C 6.0000 0 12.011 7.006027 1.158799 0.529917 8 C 6.0000 0 12.011 4.687787 0.054915 0.064459 9 C 6.0000 0 12.011 -4.586271 0.926646 0.106146 10 C 6.0000 0 12.011 -6.663552 2.444569 0.537608 11 C 6.0000 0 12.011 -6.423330 5.060328 0.657662 12 C 6.0000 0 12.011 -4.033847 6.107330 0.284064 13 C 6.0000 0 12.011 -1.943829 4.630453 -0.216903 14 H 1.0000 0 1.008 5.240135 7.294796 0.435525 15 H 1.0000 0 1.008 9.051165 4.642490 1.115600 16 H 1.0000 0 1.008 8.657251 -0.035319 0.774750 17 H 1.0000 0 1.008 4.542561 -1.992149 -0.027590 18 H 1.0000 0 1.008 -8.047833 6.254540 1.014405 19 H 1.0000 0 1.008 -3.810028 8.150710 0.325090 20 H 1.0000 0 1.008 -4.815948 -1.114542 0.066991 21 H 1.0000 0 1.008 -8.503220 1.574954 0.806819 22 O 8.0000 0 15.999 0.543863 5.760433 -0.961020 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.087129739682 0.00000000 0.00000000 C 2 1 0 1.412076261149 118.50578821 0.00000000 C 2 1 3 1.412226655109 118.52571030 197.19777994 C 3 2 1 1.424415430308 119.82696255 183.10225589 C 5 3 2 1.379885175585 120.51769240 173.97186071 C 6 5 3 1.394618999727 121.90161530 3.18229343 C 7 6 5 1.391489594679 118.22572700 359.75183448 C 8 7 6 1.380883751878 120.82649902 358.14801587 C 4 2 1 1.414957738839 123.57174237 359.89770291 C 10 4 2 1.380467727765 121.91154394 176.98942908 C 11 10 4 1.391475905397 120.90598427 359.00619130 C 12 11 10 1.394602374908 118.13580426 1.15006926 C 13 12 11 1.379956894617 121.93187493 0.60928111 H 6 5 3 1.088123872268 118.62358692 181.06975150 H 7 6 5 1.083656950561 120.72583300 178.93112485 H 8 7 6 1.086090404939 119.83509919 178.97636214 H 9 8 7 1.087074429007 119.49438940 181.57109287 H 12 11 10 1.083511335151 121.04199966 180.60779116 H 13 12 11 1.087993875810 119.38755543 178.55220059 H 10 4 2 1.087163884840 118.59831026 357.49502379 H 11 10 4 1.086177795805 119.26588785 179.69647330 O 5 3 2 1.498123616028 117.22144205 348.25242062 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.054377480039 0.00000000 0.00000000 C 2 1 0 2.668437413783 118.50578821 0.00000000 C 2 1 3 2.668721617179 118.52571030 197.19777994 C 3 2 1 2.691755064214 119.82696255 183.10225589 C 5 3 2 2.607605078114 120.51769240 173.97186071 C 6 5 3 2.635447970648 121.90161530 3.18229343 C 7 6 5 2.629534252144 118.22572700 359.75183448 C 8 7 6 2.609492113831 120.82649902 358.14801587 C 4 2 1 2.673882617478 123.57174237 359.89770291 C 10 4 2 2.608705942192 121.91154394 176.98942908 C 11 10 4 2.629508383150 120.90598427 359.00619130 C 12 11 10 2.635416554293 118.13580426 1.15006926 C 13 12 11 2.607740607442 121.93187493 0.60928111 H 6 5 3 2.056256118369 118.62358692 181.06975150 H 7 6 5 2.047814859681 120.72583300 178.93112485 H 8 7 6 2.052413422014 119.83509919 178.97636214 H 9 8 7 2.054272958011 119.49438940 181.57109287 H 12 11 10 2.047539686434 121.04199966 180.60779116 H 13 12 11 2.056010460664 119.38755543 178.55220059 H 10 4 2 2.054442005037 118.59831026 357.49502379 H 11 10 4 2.052578566818 119.26588785 179.69647330 O 5 3 2 2.831043349052 117.22144205 348.25242062 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22O basis set group => 3 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22O basis set group => 3 ************************************************************ * 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 ... 334 # of primitive gaussian functions ... 716 # of contracted shells ... 190 # of contracted basis functions ... 488 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 408 # of primitive gaussian functions ... 1124 # of contracted shells ... 255 # of contracted aux-basis functions ... 785 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.61 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.003 sec) 15042 of 18145 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.002 sec) Shell pair data done in ( 0.008 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.540 sec ( 0.009 min) One electron matrix time ... 0.122 sec ( 0.002 min) = 22.7% Schwartz matrix evaluation time ... 0.356 sec ( 0.006 min) = 65.9% Two index repulsion integral time ... 0.017 sec ( 0.000 min) = 3.2% Cholesky decomposition of V ... 0.012 sec ( 0.000 min) = 2.3% 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 .... 785 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... Xthide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 96 Basis Dimension Dim .... 488 Nuclear Repulsion ENuc .... 782.7410168786 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 .... 125 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 ... 6.826e-06 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.064 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27714 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27714 Total number of batches ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 1205 Average number of shells per batch ... 125.05 (65.82%) Average number of basis functions per batch ... 336.39 (68.93%) Average number of large shells per batch ... 96.40 (77.09%) Average number of large basis fcns per batch ... 254.33 (75.61%) Maximum spatial batch extension ... 7.58, 14.02, 20.69 au Average spatial batch extension ... 0.30, 0.35, 0.51 au Time for grid setup = 0.134 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 ( 0.2 sec) promolecular density results # of electrons = 95.021904822 EX = -67.657469845 EC = -3.215674146 EX+EC = -70.873143991 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 ( 0.6 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10161 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10161 Total number of batches ... 170 Average number of points per batch ... 59 Average number of grid points per atom ... 442 Average number of shells per batch ... 130.65 (68.76%) Average number of basis functions per batch ... 353.70 (72.48%) Average number of large shells per batch ... 101.83 (77.94%) Average number of large basis fcns per batch ... 271.48 (76.75%) Maximum spatial batch extension ... 7.35, 12.54, 18.95 au Average spatial batch extension ... 0.41, 0.51, 0.89 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12751 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12751 Total number of batches ... 211 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 129.29 (68.05%) Average number of basis functions per batch ... 349.36 (71.59%) Average number of large shells per batch ... 99.89 (77.27%) Average number of large basis fcns per batch ... 264.82 (75.80%) Maximum spatial batch extension ... 7.35, 13.83, 19.53 au Average spatial batch extension ... 0.36, 0.48, 0.78 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24250 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24250 Total number of batches ... 388 Average number of points per batch ... 62 Average number of grid points per atom ... 1054 Average number of shells per batch ... 125.78 (66.20%) Average number of basis functions per batch ... 338.70 (69.41%) Average number of large shells per batch ... 97.72 (77.69%) Average number of large basis fcns per batch ... 257.88 (76.14%) Maximum spatial batch extension ... 7.92, 13.42, 19.39 au Average spatial batch extension ... 0.31, 0.35, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.416 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 711 GEPOL Volume ... 1471.0694 GEPOL Surface-area ... 768.2671 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 -574.8874262276 0.000000000000 0.00986931 0.00019926 0.1274695 0.083227478 1 -574.9660536555 -0.078627427932 0.04176425 0.00050917 0.1132136 0.069620913 2 -575.0115637006 -0.045510045120 0.03771914 0.00055931 0.0910028 0.055010269 3 -575.0543029843 -0.042739283677 0.07251764 0.00100665 0.0531285 0.032880375 4 -575.0791768846 -0.024873900313 0.01350945 0.00019306 0.0059035 0.002633897 5 -575.0797948218 -0.000617937173 0.03653508 0.00047081 0.0043596 0.002058993 6 -575.0804764977 -0.000681675924 0.00847618 0.00010783 0.0020438 0.001823975 7 -575.0806508216 -0.000174323935 0.00989033 0.00011229 0.0012042 0.001045115 8 -575.0806383474 0.000012474240 0.00743738 0.00007854 0.0015178 0.001225231 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 9 -575.08068615 -0.0000478049 0.000314 0.000314 0.000958 0.000010 *** Restarting incremental Fock matrix formation *** 10 -575.08070238 -0.0000162230 0.000095 0.000791 0.000772 0.000011 11 -575.08070155 0.0000008283 0.000178 0.000472 0.000340 0.000004 12 -575.08070266 -0.0000011178 0.000014 0.000064 0.000066 0.000001 13 -575.08070264 0.0000000222 0.000036 0.000056 0.000062 0.000001 14 -575.08070269 -0.0000000450 0.000003 0.000015 0.000043 0.000000 15 -575.08070268 0.0000000088 0.000004 0.000009 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105317 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105317 Total number of batches ... 1655 Average number of points per batch ... 63 Average number of grid points per atom ... 4579 Average number of shells per batch ... 116.24 (61.18%) Average number of basis functions per batch ... 308.86 (63.29%) Average number of large shells per batch ... 87.61 (75.37%) Average number of large basis fcns per batch ... 227.28 (73.59%) Maximum spatial batch extension ... 9.63, 14.15, 22.41 au Average spatial batch extension ... 0.22, 0.23, 0.30 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001828214 Integrated number of electrons ... 96.000046986 Previous integrated no of electrons ... 96.022926465 Old exchange energy = -9.170464159 Eh New exchange energy = -9.170365950 Eh Exchange energy change after final integration = 0.000098209 Eh Total energy after final integration = -575.078776261 Eh Final COS-X integration done in = 9.625 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -575.07877626 Eh -15648.68907 eV Components: Nuclear Repulsion : 782.74101688 Eh 21299.46591 eV Electronic Energy : -1357.81979314 Eh -36948.15498 eV One Electron Energy: -2348.52719494 Eh -63906.67393 eV Two Electron Energy: 990.70740180 Eh 26958.51895 eV CPCM Dielectric : -0.08357924 Eh -2.27431 eV Virial components: Potential Energy : -1147.19026788 Eh -31216.63421 eV Kinetic Energy : 572.11149162 Eh 15567.94515 eV Virial Ratio : 2.00518655 DFT components: N(Alpha) : 48.000023493194 electrons N(Beta) : 48.000023493194 electrons N(Total) : 96.000046986388 electrons E(X) : -68.536965305865 Eh E(C) : -3.830705385695 Eh E(XC) : -72.367670691559 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.95954048 Charge-correction : -0.00496862 Eh -0.13520 eV Free-energy (cav+disp) : 0.00442411 Eh 0.12039 eV Corrected G(solv) : -575.07932078 Eh -15648.70388 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.2038e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.8648e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 7.0341e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8495e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.965828 -516.0864 1 1.0000 -10.074303 -274.1357 2 1.0000 -10.074227 -274.1337 3 1.0000 -10.027251 -272.8554 4 1.0000 -10.027198 -272.8539 5 1.0000 -10.021913 -272.7101 6 1.0000 -10.021844 -272.7082 7 1.0000 -10.016048 -272.5505 8 1.0000 -10.015968 -272.5483 9 1.0000 -10.009106 -272.3616 10 1.0000 -10.008932 -272.3569 11 1.0000 -10.008613 -272.3482 12 1.0000 -10.008426 -272.3431 13 1.0000 -9.980124 -271.5730 14 1.0000 -0.970799 -26.4168 15 1.0000 -0.809134 -22.0177 16 1.0000 -0.807043 -21.9608 17 1.0000 -0.740535 -20.1510 18 1.0000 -0.707461 -19.2510 19 1.0000 -0.696969 -18.9655 20 1.0000 -0.687603 -18.7106 21 1.0000 -0.617147 -16.7934 22 1.0000 -0.575126 -15.6500 23 1.0000 -0.563719 -15.3396 24 1.0000 -0.551997 -15.0206 25 1.0000 -0.512288 -13.9401 26 1.0000 -0.493396 -13.4260 27 1.0000 -0.460614 -12.5339 28 1.0000 -0.434343 -11.8191 29 1.0000 -0.429475 -11.6866 30 1.0000 -0.411400 -11.1948 31 1.0000 -0.398583 -10.8460 32 1.0000 -0.393528 -10.7084 33 1.0000 -0.386964 -10.5298 34 1.0000 -0.374153 -10.1812 35 1.0000 -0.356169 -9.6919 36 1.0000 -0.346462 -9.4277 37 1.0000 -0.339724 -9.2444 38 1.0000 -0.337981 -9.1969 39 1.0000 -0.311250 -8.4695 40 1.0000 -0.309877 -8.4322 41 1.0000 -0.306931 -8.3520 42 1.0000 -0.276398 -7.5212 43 1.0000 -0.269901 -7.3444 44 1.0000 -0.233254 -6.3472 45 1.0000 -0.223113 -6.0712 46 1.0000 -0.211836 -5.7643 47 1.0000 -0.117142 -3.1876 48 0.0000 -0.011461 -0.3119 49 0.0000 -0.003028 -0.0824 50 0.0000 -0.001297 -0.0353 51 0.0000 0.046299 1.2599 52 0.0000 0.048630 1.3233 53 0.0000 0.058267 1.5855 54 0.0000 0.069455 1.8900 55 0.0000 0.073752 2.0069 56 0.0000 0.088158 2.3989 57 0.0000 0.098113 2.6698 58 0.0000 0.105877 2.8810 59 0.0000 0.112322 3.0564 60 0.0000 0.121303 3.3008 61 0.0000 0.134339 3.6555 62 0.0000 0.136321 3.7095 63 0.0000 0.141939 3.8623 64 0.0000 0.147448 4.0123 65 0.0000 0.154087 4.1929 66 0.0000 0.182014 4.9529 67 0.0000 0.187482 5.1016 68 0.0000 0.188744 5.1360 69 0.0000 0.192896 5.2490 70 0.0000 0.195286 5.3140 71 0.0000 0.204149 5.5552 72 0.0000 0.209877 5.7110 73 0.0000 0.213962 5.8222 74 0.0000 0.225172 6.1272 75 0.0000 0.229305 6.2397 76 0.0000 0.235718 6.4142 77 0.0000 0.246144 6.6979 78 0.0000 0.247558 6.7364 79 0.0000 0.248861 6.7719 80 0.0000 0.262605 7.1458 81 0.0000 0.263359 7.1664 82 0.0000 0.281714 7.6658 83 0.0000 0.287530 7.8241 84 0.0000 0.291524 7.9328 85 0.0000 0.294093 8.0027 86 0.0000 0.299951 8.1621 87 0.0000 0.313807 8.5391 88 0.0000 0.323761 8.8100 89 0.0000 0.333651 9.0791 90 0.0000 0.334822 9.1110 91 0.0000 0.341074 9.2811 92 0.0000 0.345307 9.3963 93 0.0000 0.348233 9.4759 94 0.0000 0.360579 9.8118 95 0.0000 0.365238 9.9386 96 0.0000 0.373940 10.1754 97 0.0000 0.376176 10.2363 98 0.0000 0.383425 10.4335 99 0.0000 0.393900 10.7186 100 0.0000 0.396637 10.7930 101 0.0000 0.401371 10.9219 102 0.0000 0.412853 11.2343 103 0.0000 0.425232 11.5712 104 0.0000 0.425458 11.5773 105 0.0000 0.431960 11.7542 106 0.0000 0.435129 11.8405 107 0.0000 0.437582 11.9072 108 0.0000 0.449981 12.2446 109 0.0000 0.459885 12.5141 110 0.0000 0.471595 12.8327 111 0.0000 0.478747 13.0274 112 0.0000 0.480335 13.0706 113 0.0000 0.482569 13.1314 114 0.0000 0.488571 13.2947 115 0.0000 0.491742 13.3810 116 0.0000 0.508406 13.8344 117 0.0000 0.511979 13.9317 118 0.0000 0.518278 14.1031 119 0.0000 0.535605 14.5745 120 0.0000 0.552345 15.0301 121 0.0000 0.561482 15.2787 122 0.0000 0.562955 15.3188 123 0.0000 0.577374 15.7111 124 0.0000 0.586397 15.9567 125 0.0000 0.600321 16.3356 126 0.0000 0.607912 16.5421 127 0.0000 0.647959 17.6319 128 0.0000 0.656726 17.8704 129 0.0000 0.659135 17.9360 130 0.0000 0.662495 18.0274 131 0.0000 0.665617 18.1124 132 0.0000 0.665987 18.1224 133 0.0000 0.687385 18.7047 134 0.0000 0.689531 18.7631 135 0.0000 0.697154 18.9705 136 0.0000 0.703305 19.1379 137 0.0000 0.706137 19.2150 138 0.0000 0.709323 19.3017 139 0.0000 0.723401 19.6847 140 0.0000 0.733857 19.9693 141 0.0000 0.738714 20.1014 142 0.0000 0.758516 20.6403 143 0.0000 0.759387 20.6640 144 0.0000 0.772186 21.0122 145 0.0000 0.781296 21.2601 146 0.0000 0.790220 21.5030 147 0.0000 0.810530 22.0556 148 0.0000 0.817884 22.2558 149 0.0000 0.825168 22.4540 150 0.0000 0.828305 22.5393 151 0.0000 0.841517 22.8989 152 0.0000 0.856987 23.3198 153 0.0000 0.879531 23.9332 154 0.0000 0.880028 23.9468 155 0.0000 0.884033 24.0558 156 0.0000 0.885077 24.0842 157 0.0000 0.890070 24.2200 158 0.0000 0.896212 24.3872 159 0.0000 0.911568 24.8050 160 0.0000 0.924745 25.1636 161 0.0000 0.953473 25.9453 162 0.0000 0.964602 26.2482 163 0.0000 0.968280 26.3482 164 0.0000 0.977682 26.6041 165 0.0000 0.982260 26.7286 166 0.0000 1.001845 27.2616 167 0.0000 1.025866 27.9152 168 0.0000 1.048954 28.5435 169 0.0000 1.074197 29.2304 170 0.0000 1.086137 29.5553 171 0.0000 1.100980 29.9592 172 0.0000 1.101205 29.9653 173 0.0000 1.111423 30.2434 174 0.0000 1.117231 30.4014 175 0.0000 1.139078 30.9959 176 0.0000 1.153031 31.3756 177 0.0000 1.169219 31.8161 178 0.0000 1.178479 32.0680 179 0.0000 1.186306 32.2810 180 0.0000 1.199653 32.6442 181 0.0000 1.221044 33.2263 182 0.0000 1.225033 33.3348 183 0.0000 1.237456 33.6729 184 0.0000 1.238850 33.7108 185 0.0000 1.249464 33.9996 186 0.0000 1.255299 34.1584 187 0.0000 1.261210 34.3193 188 0.0000 1.269995 34.5583 189 0.0000 1.283595 34.9284 190 0.0000 1.284415 34.9507 191 0.0000 1.285401 34.9775 192 0.0000 1.323628 36.0178 193 0.0000 1.336007 36.3546 194 0.0000 1.350566 36.7508 195 0.0000 1.373660 37.3792 196 0.0000 1.385292 37.6957 197 0.0000 1.399994 38.0958 198 0.0000 1.405671 38.2502 199 0.0000 1.427799 38.8524 200 0.0000 1.435247 39.0550 201 0.0000 1.442344 39.2482 202 0.0000 1.467039 39.9202 203 0.0000 1.469907 39.9982 204 0.0000 1.479097 40.2483 205 0.0000 1.487729 40.4832 206 0.0000 1.497946 40.7612 207 0.0000 1.510635 41.1065 208 0.0000 1.512643 41.1611 209 0.0000 1.538472 41.8639 210 0.0000 1.545230 42.0478 211 0.0000 1.562224 42.5103 212 0.0000 1.570844 42.7448 213 0.0000 1.578491 42.9529 214 0.0000 1.586889 43.1814 215 0.0000 1.589931 43.2642 216 0.0000 1.602938 43.6182 217 0.0000 1.630035 44.3555 218 0.0000 1.637623 44.5620 219 0.0000 1.653104 44.9833 220 0.0000 1.655894 45.0592 221 0.0000 1.671459 45.4827 222 0.0000 1.681023 45.7430 223 0.0000 1.684016 45.8244 224 0.0000 1.690615 46.0040 225 0.0000 1.692861 46.0651 226 0.0000 1.699003 46.2322 227 0.0000 1.705546 46.4103 228 0.0000 1.714895 46.6647 229 0.0000 1.743952 47.4554 230 0.0000 1.777608 48.3712 231 0.0000 1.820566 49.5401 232 0.0000 1.823300 49.6145 233 0.0000 1.847182 50.2644 234 0.0000 1.851398 50.3791 235 0.0000 1.867980 50.8303 236 0.0000 1.900302 51.7098 237 0.0000 1.914403 52.0935 238 0.0000 1.918578 52.2072 239 0.0000 1.921937 52.2986 240 0.0000 1.953393 53.1545 241 0.0000 1.966890 53.5218 242 0.0000 1.973330 53.6970 243 0.0000 1.992585 54.2210 244 0.0000 2.003126 54.5078 245 0.0000 2.009443 54.6797 246 0.0000 2.019222 54.9458 247 0.0000 2.030410 55.2503 248 0.0000 2.064383 56.1747 249 0.0000 2.078619 56.5621 250 0.0000 2.094018 56.9811 251 0.0000 2.101663 57.1892 252 0.0000 2.103364 57.2354 253 0.0000 2.131068 57.9893 254 0.0000 2.141621 58.2765 255 0.0000 2.144678 58.3597 256 0.0000 2.167558 58.9823 257 0.0000 2.174930 59.1829 258 0.0000 2.189309 59.5741 259 0.0000 2.209703 60.1291 260 0.0000 2.209902 60.1345 261 0.0000 2.223062 60.4926 262 0.0000 2.243201 61.0406 263 0.0000 2.250341 61.2349 264 0.0000 2.273384 61.8619 265 0.0000 2.306936 62.7749 266 0.0000 2.329307 63.3837 267 0.0000 2.365220 64.3609 268 0.0000 2.377453 64.6938 269 0.0000 2.421323 65.8876 270 0.0000 2.433338 66.2145 271 0.0000 2.449313 66.6492 272 0.0000 2.453922 66.7746 273 0.0000 2.466813 67.1254 274 0.0000 2.483739 67.5860 275 0.0000 2.511784 68.3491 276 0.0000 2.516747 68.4842 277 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2.612256 71.0831 285 0.0000 2.627472 71.4971 286 0.0000 2.639406 71.8219 287 0.0000 2.645244 71.9808 288 0.0000 2.650807 72.1321 289 0.0000 2.654094 72.2216 290 0.0000 2.664720 72.5107 291 0.0000 2.691429 73.2375 292 0.0000 2.693367 73.2902 293 0.0000 2.705880 73.6307 294 0.0000 2.710064 73.7446 295 0.0000 2.725343 74.1604 296 0.0000 2.734152 74.4001 297 0.0000 2.734943 74.4216 298 0.0000 2.742462 74.6262 299 0.0000 2.752101 74.8885 300 0.0000 2.754861 74.9636 301 0.0000 2.766494 75.2801 302 0.0000 2.785596 75.7999 303 0.0000 2.787671 75.8564 304 0.0000 2.790825 75.9422 305 0.0000 2.809701 76.4558 306 0.0000 2.812652 76.5361 307 0.0000 2.817679 76.6729 308 0.0000 2.827515 76.9406 309 0.0000 2.836361 77.1813 310 0.0000 2.847475 77.4837 311 0.0000 2.848234 77.5044 312 0.0000 2.856730 77.7356 313 0.0000 2.890667 78.6590 314 0.0000 2.899116 78.8890 315 0.0000 2.901975 78.9668 316 0.0000 2.913771 79.2877 317 0.0000 2.925125 79.5967 318 0.0000 2.943723 80.1028 319 0.0000 2.951560 80.3160 320 0.0000 2.952492 80.3414 321 0.0000 2.959568 80.5339 322 0.0000 2.975405 80.9649 323 0.0000 2.989546 81.3497 324 0.0000 3.005039 81.7713 325 0.0000 3.014990 82.0421 326 0.0000 3.022510 82.2467 327 0.0000 3.047844 82.9361 328 0.0000 3.052733 83.0691 329 0.0000 3.065213 83.4087 330 0.0000 3.072984 83.6202 331 0.0000 3.074067 83.6496 332 0.0000 3.096215 84.2523 333 0.0000 3.117990 84.8448 334 0.0000 3.128369 85.1272 335 0.0000 3.134790 85.3020 336 0.0000 3.144834 85.5753 337 0.0000 3.155310 85.8604 338 0.0000 3.164784 86.1182 339 0.0000 3.173267 86.3490 340 0.0000 3.176044 86.4246 341 0.0000 3.188153 86.7541 342 0.0000 3.193964 86.9122 343 0.0000 3.200101 87.0792 344 0.0000 3.209358 87.3311 345 0.0000 3.216332 87.5208 346 0.0000 3.222638 87.6924 347 0.0000 3.228374 87.8485 348 0.0000 3.232468 87.9599 349 0.0000 3.238416 88.1218 350 0.0000 3.267114 88.9027 351 0.0000 3.284801 89.3840 352 0.0000 3.291314 89.5612 353 0.0000 3.297381 89.7263 354 0.0000 3.323587 90.4394 355 0.0000 3.325147 90.4819 356 0.0000 3.332653 90.6861 357 0.0000 3.340578 90.9017 358 0.0000 3.358629 91.3929 359 0.0000 3.372826 91.7793 360 0.0000 3.373933 91.8094 361 0.0000 3.393954 92.3542 362 0.0000 3.399446 92.5036 363 0.0000 3.404528 92.6419 364 0.0000 3.411239 92.8245 365 0.0000 3.414449 92.9119 366 0.0000 3.425577 93.2147 367 0.0000 3.447603 93.8140 368 0.0000 3.448074 93.8269 369 0.0000 3.458739 94.1171 370 0.0000 3.463570 94.2485 371 0.0000 3.483304 94.7855 372 0.0000 3.496185 95.1360 373 0.0000 3.497326 95.1671 374 0.0000 3.498771 95.2064 375 0.0000 3.505245 95.3826 376 0.0000 3.517364 95.7124 377 0.0000 3.547028 96.5195 378 0.0000 3.559721 96.8649 379 0.0000 3.567008 97.0632 380 0.0000 3.572569 97.2146 381 0.0000 3.578550 97.3773 382 0.0000 3.598760 97.9272 383 0.0000 3.649200 99.2998 384 0.0000 3.661366 99.6308 385 0.0000 3.664594 99.7187 386 0.0000 3.671280 99.9006 387 0.0000 3.716204 101.1230 388 0.0000 3.750428 102.0543 389 0.0000 3.765048 102.4522 390 0.0000 3.791604 103.1748 391 0.0000 3.826884 104.1348 392 0.0000 3.856050 104.9285 393 0.0000 3.862102 105.0931 394 0.0000 3.869471 105.2937 395 0.0000 3.904736 106.2533 396 0.0000 3.911174 106.4285 397 0.0000 3.917292 106.5949 398 0.0000 3.923627 106.7673 399 0.0000 3.942174 107.2720 400 0.0000 3.949024 107.4584 401 0.0000 3.980949 108.3271 402 0.0000 4.012147 109.1761 403 0.0000 4.031399 109.7000 404 0.0000 4.055705 110.3613 405 0.0000 4.060473 110.4911 406 0.0000 4.063282 110.5675 407 0.0000 4.123102 112.1953 408 0.0000 4.139393 112.6386 409 0.0000 4.143002 112.7368 410 0.0000 4.151105 112.9573 411 0.0000 4.164688 113.3269 412 0.0000 4.191905 114.0675 413 0.0000 4.193528 114.1117 414 0.0000 4.200229 114.2940 415 0.0000 4.209031 114.5335 416 0.0000 4.218512 114.7916 417 0.0000 4.230605 115.1206 418 0.0000 4.239084 115.3513 419 0.0000 4.267355 116.1206 420 0.0000 4.282039 116.5202 421 0.0000 4.286805 116.6499 422 0.0000 4.295946 116.8986 423 0.0000 4.301197 117.0415 424 0.0000 4.305442 117.1570 425 0.0000 4.359641 118.6319 426 0.0000 4.384960 119.3208 427 0.0000 4.442121 120.8763 428 0.0000 4.448787 121.0577 429 0.0000 4.476100 121.8009 430 0.0000 4.567106 124.2773 431 0.0000 4.567982 124.3011 432 0.0000 4.597496 125.1042 433 0.0000 4.617591 125.6510 434 0.0000 4.634711 126.1169 435 0.0000 4.675083 127.2155 436 0.0000 4.676755 127.2610 437 0.0000 4.705278 128.0371 438 0.0000 4.708286 128.1190 439 0.0000 4.762680 129.5991 440 0.0000 4.782963 130.1511 441 0.0000 4.791868 130.3934 442 0.0000 4.825079 131.2971 443 0.0000 4.855469 132.1240 444 0.0000 4.903809 133.4394 445 0.0000 4.908445 133.5656 446 0.0000 4.969393 135.2241 447 0.0000 4.990792 135.8064 448 0.0000 5.045744 137.3017 449 0.0000 5.062725 137.7637 450 0.0000 5.099578 138.7666 451 0.0000 5.131097 139.6242 452 0.0000 5.183584 141.0525 453 0.0000 5.241434 142.6267 454 0.0000 5.258844 143.1004 455 0.0000 5.303820 144.3243 456 0.0000 5.318220 144.7161 457 0.0000 5.389081 146.6443 458 0.0000 5.445979 148.1926 459 0.0000 5.467255 148.7716 460 0.0000 5.481323 149.1544 461 0.0000 5.545291 150.8951 462 0.0000 5.589067 152.0862 463 0.0000 5.612933 152.7357 464 0.0000 5.714472 155.4987 465 0.0000 5.885042 160.1401 466 0.0000 5.911213 160.8523 467 0.0000 6.148108 167.2985 468 0.0000 6.325676 172.1304 469 0.0000 6.638961 180.6553 470 0.0000 6.757227 183.8735 471 0.0000 6.838084 186.0737 472 0.0000 7.278212 198.0502 473 0.0000 7.283858 198.2038 474 0.0000 21.862296 594.9033 475 0.0000 22.272925 606.0771 476 0.0000 22.564078 613.9998 477 0.0000 22.597914 614.9205 478 0.0000 22.616816 615.4349 479 0.0000 22.640641 616.0832 480 0.0000 22.718827 618.2107 481 0.0000 22.747091 618.9798 482 0.0000 22.802108 620.4769 483 0.0000 22.851054 621.8088 484 0.0000 22.893140 622.9540 485 0.0000 23.256953 632.8539 486 0.0000 23.317102 634.4906 487 0.0000 44.131425 1200.8771 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.123328 0.000000 1 C : -0.627559 0.000000 2 C : 0.294484 0.000000 3 C : 0.289950 0.000000 4 C : 0.158886 0.000000 5 C : -0.325413 0.000000 6 C : -0.205053 0.000000 7 C : -0.129483 0.000000 8 C : -0.376119 0.000000 9 C : -0.370794 0.000000 10 C : -0.121538 0.000000 11 C : -0.207821 0.000000 12 C : -0.318734 0.000000 13 C : 0.155358 0.000000 14 H : 0.116114 0.000000 15 H : 0.122076 0.000000 16 H : 0.116018 0.000000 17 H : 0.121162 0.000000 18 H : 0.118073 0.000000 19 H : 0.116692 0.000000 20 H : 0.117393 0.000000 21 H : 0.117590 0.000000 22 O : -0.284611 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.854274 s : 0.854274 pz : 0.007435 p : 0.022398 px : 0.003584 py : 0.011379 1 C s : 3.355706 s : 3.355706 pz : 1.301845 p : 3.172854 px : 0.899871 py : 0.971137 dz2 : 0.005164 d : 0.091868 dxz : 0.022807 dyz : 0.005123 dx2y2 : 0.039623 dxy : 0.019150 f0 : 0.001300 f : 0.007132 f+1 : 0.000806 f-1 : 0.000825 f+2 : 0.000364 f-2 : 0.000722 f+3 : 0.002045 f-3 : 0.001070 2 C s : 3.122450 s : 3.122450 pz : 0.907887 p : 2.421806 px : 0.751645 py : 0.762274 dz2 : 0.009011 d : 0.151328 dxz : 0.042404 dyz : 0.020915 dx2y2 : 0.041269 dxy : 0.037729 f0 : 0.001613 f : 0.009933 f+1 : 0.000796 f-1 : 0.000673 f+2 : 0.001257 f-2 : 0.001059 f+3 : 0.003150 f-3 : 0.001385 3 C s : 3.125162 s : 3.125162 pz : 0.906281 p : 2.424022 px : 0.735202 py : 0.782539 dz2 : 0.009332 d : 0.150929 dxz : 0.039017 dyz : 0.024317 dx2y2 : 0.043396 dxy : 0.034868 f0 : 0.001606 f : 0.009936 f+1 : 0.000812 f-1 : 0.000669 f+2 : 0.001156 f-2 : 0.001157 f+3 : 0.003122 f-3 : 0.001414 4 C s : 3.078835 s : 3.078835 pz : 1.012464 p : 2.594026 px : 0.761312 py : 0.820250 dz2 : 0.011325 d : 0.155849 dxz : 0.033567 dyz : 0.023699 dx2y2 : 0.042403 dxy : 0.044856 f0 : 0.001518 f : 0.012405 f+1 : 0.001413 f-1 : 0.000926 f+2 : 0.001393 f-2 : 0.001590 f+3 : 0.003759 f-3 : 0.001805 5 C s : 3.348218 s : 3.348218 pz : 1.033909 p : 2.875164 px : 0.932932 py : 0.908323 dz2 : 0.007801 d : 0.094599 dxz : 0.027505 dyz : 0.005178 dx2y2 : 0.037505 dxy : 0.016610 f0 : 0.001223 f : 0.007432 f+1 : 0.000955 f-1 : 0.000802 f+2 : 0.000347 f-2 : 0.001274 f+3 : 0.001805 f-3 : 0.001025 6 C s : 3.132653 s : 3.132653 pz : 1.071131 p : 2.972710 px : 0.954015 py : 0.947564 dz2 : 0.004595 d : 0.092495 dxz : 0.009992 dyz : 0.019353 dx2y2 : 0.027261 dxy : 0.031296 f0 : 0.001360 f : 0.007194 f+1 : 0.000805 f-1 : 0.000643 f+2 : 0.000832 f-2 : 0.000643 f+3 : 0.002059 f-3 : 0.000853 7 C s : 3.154899 s : 3.154899 pz : 0.984315 p : 2.864541 px : 0.936463 py : 0.943763 dz2 : 0.006583 d : 0.102771 dxz : 0.012875 dyz : 0.021002 dx2y2 : 0.022413 dxy : 0.039898 f0 : 0.001299 f : 0.007272 f+1 : 0.000851 f-1 : 0.000579 f+2 : 0.001208 f-2 : 0.000370 f+3 : 0.002068 f-3 : 0.000897 8 C s : 3.344872 s : 3.344872 pz : 1.077174 p : 2.927724 px : 0.909791 py : 0.940759 dz2 : 0.006463 d : 0.096308 dxz : 0.022200 dyz : 0.005199 dx2y2 : 0.042829 dxy : 0.019617 f0 : 0.001209 f : 0.007215 f+1 : 0.000819 f-1 : 0.000751 f+2 : 0.000378 f-2 : 0.000960 f+3 : 0.002116 f-3 : 0.000983 9 C s : 3.338828 s : 3.338828 pz : 1.076083 p : 2.929838 px : 0.915231 py : 0.938524 dz2 : 0.006443 d : 0.094900 dxz : 0.022270 dyz : 0.005115 dx2y2 : 0.041168 dxy : 0.019905 f0 : 0.001221 f : 0.007229 f+1 : 0.000819 f-1 : 0.000765 f+2 : 0.000408 f-2 : 0.000930 f+3 : 0.001983 f-3 : 0.001103 10 C s : 3.115506 s : 3.115506 pz : 0.986090 p : 2.896690 px : 0.954521 py : 0.956079 dz2 : 0.005256 d : 0.102008 dxz : 0.009515 dyz : 0.025093 dx2y2 : 0.030834 dxy : 0.031311 f0 : 0.001335 f : 0.007334 f+1 : 0.000827 f-1 : 0.000616 f+2 : 0.000942 f-2 : 0.000664 f+3 : 0.002041 f-3 : 0.000908 11 C s : 3.178210 s : 3.178210 pz : 1.070320 p : 2.930100 px : 0.923862 py : 0.935918 dz2 : 0.005041 d : 0.092359 dxz : 0.012187 dyz : 0.016770 dx2y2 : 0.020553 dxy : 0.037809 f0 : 0.001370 f : 0.007151 f+1 : 0.000815 f-1 : 0.000583 f+2 : 0.001085 f-2 : 0.000352 f+3 : 0.002011 f-3 : 0.000935 12 C s : 3.358576 s : 3.358576 pz : 1.033520 p : 2.857306 px : 0.920495 py : 0.903290 dz2 : 0.007817 d : 0.095422 dxz : 0.027290 dyz : 0.005447 dx2y2 : 0.035422 dxy : 0.019447 f0 : 0.001244 f : 0.007431 f+1 : 0.000875 f-1 : 0.000826 f+2 : 0.000384 f-2 : 0.001215 f+3 : 0.001884 f-3 : 0.001003 13 C s : 3.067621 s : 3.067621 pz : 1.019491 p : 2.610432 px : 0.744756 py : 0.846185 dz2 : 0.010396 d : 0.154166 dxz : 0.034216 dyz : 0.023022 dx2y2 : 0.043386 dxy : 0.043145 f0 : 0.001568 f : 0.012423 f+1 : 0.001492 f-1 : 0.000814 f+2 : 0.001615 f-2 : 0.001361 f+3 : 0.003700 f-3 : 0.001874 14 H s : 0.862242 s : 0.862242 pz : 0.005123 p : 0.021644 px : 0.003813 py : 0.012708 15 H s : 0.855376 s : 0.855376 pz : 0.006273 p : 0.022547 px : 0.010913 py : 0.005361 16 H s : 0.862282 s : 0.862282 pz : 0.005148 p : 0.021700 px : 0.009604 py : 0.006948 17 H s : 0.857238 s : 0.857238 pz : 0.005625 p : 0.021600 px : 0.003728 py : 0.012247 18 H s : 0.859598 s : 0.859598 pz : 0.006214 p : 0.022329 px : 0.009352 py : 0.006762 19 H s : 0.861796 s : 0.861796 pz : 0.005124 p : 0.021512 px : 0.003834 py : 0.012554 20 H s : 0.860939 s : 0.860939 pz : 0.005613 p : 0.021668 px : 0.003805 py : 0.012251 21 H s : 0.860539 s : 0.860539 pz : 0.005178 p : 0.021870 px : 0.011191 py : 0.005501 22 O s : 3.745612 s : 3.745612 pz : 1.716796 p : 4.505444 px : 1.171281 py : 1.617367 dz2 : 0.004282 d : 0.032099 dxz : 0.007097 dyz : 0.003772 dx2y2 : 0.005700 dxy : 0.011249 f0 : 0.000193 f : 0.001455 f+1 : 0.000241 f-1 : 0.000095 f+2 : 0.000112 f-2 : 0.000236 f+3 : 0.000244 f-3 : 0.000334 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.138201 0.000000 1 C : -0.246096 0.000000 2 C : -0.174296 0.000000 3 C : -0.174168 0.000000 4 C : -0.158479 0.000000 5 C : -0.176794 0.000000 6 C : -0.225794 0.000000 7 C : -0.197724 0.000000 8 C : -0.168091 0.000000 9 C : -0.167542 0.000000 10 C : -0.197758 0.000000 11 C : -0.224977 0.000000 12 C : -0.176417 0.000000 13 C : -0.158345 0.000000 14 H : 0.151415 0.000000 15 H : 0.141899 0.000000 16 H : 0.145784 0.000000 17 H : 0.146991 0.000000 18 H : 0.142206 0.000000 19 H : 0.151546 0.000000 20 H : 0.147200 0.000000 21 H : 0.145602 0.000000 22 O : 0.135635 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.798074 s : 0.798074 pz : 0.021159 p : 0.063724 px : 0.010558 py : 0.032007 1 C s : 2.752185 s : 2.752185 pz : 1.119616 p : 3.090926 px : 0.997716 py : 0.973594 dz2 : 0.026187 d : 0.363000 dxz : 0.071378 dyz : 0.016298 dx2y2 : 0.150685 dxy : 0.098452 f0 : 0.003371 f : 0.039985 f+1 : 0.004637 f-1 : 0.003167 f+2 : 0.002369 f-2 : 0.005870 f+3 : 0.012690 f-3 : 0.007880 2 C s : 2.699734 s : 2.699734 pz : 0.839982 p : 2.849749 px : 1.006771 py : 1.002995 dz2 : 0.039807 d : 0.565862 dxz : 0.124734 dyz : 0.075798 dx2y2 : 0.169166 dxy : 0.156357 f0 : 0.003805 f : 0.058952 f+1 : 0.004217 f-1 : 0.004452 f+2 : 0.008727 f-2 : 0.007688 f+3 : 0.019849 f-3 : 0.010214 3 C s : 2.699713 s : 2.699713 pz : 0.840951 p : 2.849945 px : 1.004822 py : 1.004172 dz2 : 0.040267 d : 0.565555 dxz : 0.115311 dyz : 0.085256 dx2y2 : 0.170651 dxy : 0.154070 f0 : 0.003815 f : 0.058955 f+1 : 0.004256 f-1 : 0.004435 f+2 : 0.007900 f-2 : 0.008534 f+3 : 0.019882 f-3 : 0.010133 4 C s : 2.731908 s : 2.731908 pz : 0.938684 p : 2.772891 px : 0.876255 py : 0.957952 dz2 : 0.052188 d : 0.581453 dxz : 0.098629 dyz : 0.080995 dx2y2 : 0.156945 dxy : 0.192697 f0 : 0.005584 f : 0.072227 f+1 : 0.006486 f-1 : 0.005472 f+2 : 0.008861 f-2 : 0.010110 f+3 : 0.022928 f-3 : 0.012786 5 C s : 2.764627 s : 2.764627 pz : 0.929550 p : 2.970564 px : 1.051024 py : 0.989990 dz2 : 0.034553 d : 0.398115 dxz : 0.099523 dyz : 0.015434 dx2y2 : 0.152866 dxy : 0.095739 f0 : 0.003133 f : 0.043488 f+1 : 0.004535 f-1 : 0.003482 f+2 : 0.002547 f-2 : 0.008941 f+3 : 0.012565 f-3 : 0.008285 6 C s : 2.763232 s : 2.763232 pz : 0.981371 p : 3.027713 px : 0.995762 py : 1.050580 dz2 : 0.025500 d : 0.391413 dxz : 0.034219 dyz : 0.070632 dx2y2 : 0.121526 dxy : 0.139536 f0 : 0.003497 f : 0.043436 f+1 : 0.003217 f-1 : 0.004306 f+2 : 0.005613 f-2 : 0.004204 f+3 : 0.014605 f-3 : 0.007994 7 C s : 2.765292 s : 2.765292 pz : 0.908169 p : 2.969940 px : 1.016450 py : 1.045321 dz2 : 0.030602 d : 0.418028 dxz : 0.042849 dyz : 0.077130 dx2y2 : 0.107687 dxy : 0.159760 f0 : 0.003076 f : 0.044464 f+1 : 0.003760 f-1 : 0.003793 f+2 : 0.008366 f-2 : 0.002650 f+3 : 0.014758 f-3 : 0.008060 8 C s : 2.759014 s : 2.759014 pz : 0.965148 p : 2.986457 px : 1.041313 py : 0.979996 dz2 : 0.029480 d : 0.380970 dxz : 0.076436 dyz : 0.014799 dx2y2 : 0.159800 dxy : 0.100455 f0 : 0.003098 f : 0.041650 f+1 : 0.004382 f-1 : 0.003228 f+2 : 0.002374 f-2 : 0.006760 f+3 : 0.013994 f-3 : 0.007813 9 C s : 2.758790 s : 2.758790 pz : 0.964078 p : 2.986028 px : 1.035543 py : 0.986406 dz2 : 0.029643 d : 0.381053 dxz : 0.075974 dyz : 0.014966 dx2y2 : 0.160222 dxy : 0.100247 f0 : 0.003090 f : 0.041672 f+1 : 0.004290 f-1 : 0.003315 f+2 : 0.002421 f-2 : 0.006704 f+3 : 0.013449 f-3 : 0.008402 10 C s : 2.764817 s : 2.764817 pz : 0.907310 p : 2.970288 px : 1.002967 py : 1.060011 dz2 : 0.029079 d : 0.418183 dxz : 0.029439 dyz : 0.091305 dx2y2 : 0.127823 dxy : 0.140538 f0 : 0.003088 f : 0.044470 f+1 : 0.003424 f-1 : 0.004078 f+2 : 0.006200 f-2 : 0.004732 f+3 : 0.014548 f-3 : 0.008400 11 C s : 2.763658 s : 2.763658 pz : 0.980500 p : 3.026661 px : 1.006461 py : 1.039701 dz2 : 0.025739 d : 0.391184 dxz : 0.043036 dyz : 0.060611 dx2y2 : 0.104932 dxy : 0.156866 f0 : 0.003458 f : 0.043474 f+1 : 0.003637 f-1 : 0.003907 f+2 : 0.007561 f-2 : 0.002197 f+3 : 0.014541 f-3 : 0.008173 12 C s : 2.764751 s : 2.764751 pz : 0.928939 p : 2.970344 px : 1.053631 py : 0.987774 dz2 : 0.033820 d : 0.397850 dxz : 0.099768 dyz : 0.015056 dx2y2 : 0.144937 dxy : 0.104268 f0 : 0.003104 f : 0.043472 f+1 : 0.004442 f-1 : 0.003552 f+2 : 0.002624 f-2 : 0.008805 f+3 : 0.012505 f-3 : 0.008440 13 C s : 2.732054 s : 2.732054 pz : 0.938092 p : 2.772981 px : 0.830048 py : 1.004842 dz2 : 0.050899 d : 0.581119 dxz : 0.100732 dyz : 0.078184 dx2y2 : 0.167226 dxy : 0.184079 f0 : 0.005545 f : 0.072190 f+1 : 0.006928 f-1 : 0.004959 f+2 : 0.009733 f-2 : 0.009038 f+3 : 0.022138 f-3 : 0.013850 14 H s : 0.788419 s : 0.788419 pz : 0.014321 p : 0.060166 px : 0.011159 py : 0.034685 15 H s : 0.796032 s : 0.796032 pz : 0.017533 p : 0.062069 px : 0.029372 py : 0.015164 16 H s : 0.794707 s : 0.794707 pz : 0.014142 p : 0.059509 px : 0.026193 py : 0.019174 17 H s : 0.792212 s : 0.792212 pz : 0.015775 p : 0.060797 px : 0.010977 py : 0.034044 18 H s : 0.795676 s : 0.795676 pz : 0.017385 p : 0.062118 px : 0.025794 py : 0.018939 19 H s : 0.788265 s : 0.788265 pz : 0.014327 p : 0.060189 px : 0.011321 py : 0.034541 20 H s : 0.792041 s : 0.792041 pz : 0.015709 p : 0.060758 px : 0.011165 py : 0.033885 21 H s : 0.794936 s : 0.794936 pz : 0.014218 p : 0.059462 px : 0.029784 py : 0.015459 22 O s : 3.356754 s : 3.356754 pz : 1.645280 p : 4.426607 px : 1.210605 py : 1.570723 dz2 : 0.010664 d : 0.076906 dxz : 0.016923 dyz : 0.005714 dx2y2 : 0.018455 dxy : 0.025151 f0 : 0.000344 f : 0.004098 f+1 : 0.000569 f-1 : 0.000229 f+2 : 0.000352 f-2 : 0.000822 f+3 : 0.000862 f-3 : 0.000921 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.8767 1.0000 0.1233 0.9726 0.9726 0.0000 1 C 6.6276 6.0000 -0.6276 3.7463 3.7463 0.0000 2 C 5.7055 6.0000 0.2945 3.4662 3.4662 0.0000 3 C 5.7100 6.0000 0.2900 3.4621 3.4621 0.0000 4 C 5.8411 6.0000 0.1589 3.8124 3.8124 -0.0000 5 C 6.3254 6.0000 -0.3254 3.9254 3.9254 -0.0000 6 C 6.2051 6.0000 -0.2051 3.8227 3.8227 -0.0000 7 C 6.1295 6.0000 -0.1295 3.9133 3.9133 -0.0000 8 C 6.3761 6.0000 -0.3761 3.8310 3.8310 -0.0000 9 C 6.3708 6.0000 -0.3708 3.8573 3.8573 -0.0000 10 C 6.1215 6.0000 -0.1215 3.8728 3.8728 -0.0000 11 C 6.2078 6.0000 -0.2078 3.8167 3.8167 -0.0000 12 C 6.3187 6.0000 -0.3187 3.8894 3.8894 -0.0000 13 C 5.8446 6.0000 0.1554 3.8019 3.8019 -0.0000 14 H 0.8839 1.0000 0.1161 0.9810 0.9810 -0.0000 15 H 0.8779 1.0000 0.1221 0.9601 0.9601 -0.0000 16 H 0.8840 1.0000 0.1160 0.9598 0.9598 -0.0000 17 H 0.8788 1.0000 0.1212 0.9703 0.9703 0.0000 18 H 0.8819 1.0000 0.1181 0.9627 0.9627 -0.0000 19 H 0.8833 1.0000 0.1167 0.9794 0.9794 0.0000 20 H 0.8826 1.0000 0.1174 0.9708 0.9708 -0.0000 21 H 0.8824 1.0000 0.1176 0.9579 0.9579 0.0000 22 O 8.2846 8.0000 -0.2846 2.1470 2.1470 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 1.0090 B( 1-C , 2-C ) : 1.2088 B( 1-C , 3-C ) : 1.1794 B( 2-C , 4-C ) : 1.2078 B( 2-C , 8-C ) : 1.1343 B( 3-C , 9-C ) : 1.1595 B( 3-C , 13-C ) : 1.2053 B( 4-C , 5-C ) : 1.4335 B( 4-C , 22-O ) : 1.0129 B( 5-C , 6-C ) : 1.2992 B( 5-C , 14-H ) : 1.0228 B( 6-C , 7-C ) : 1.3739 B( 6-C , 15-H ) : 0.9737 B( 7-C , 8-C ) : 1.4462 B( 7-C , 16-H ) : 0.9860 B( 8-C , 17-H ) : 1.0212 B( 9-C , 10-C ) : 1.4418 B( 9-C , 20-H ) : 1.0192 B( 10-C , 11-C ) : 1.3619 B( 10-C , 21-H ) : 0.9768 B( 11-C , 12-C ) : 1.2817 B( 11-C , 18-H ) : 0.9907 B( 12-C , 13-C ) : 1.4202 B( 12-C , 19-H ) : 1.0251 B( 13-C , 22-O ) : 1.0161 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 45 sec Total time .... 105.682 sec Sum of individual times .... 104.831 sec ( 99.2%) Fock matrix formation .... 101.229 sec ( 95.8%) Split-RI-J .... 9.248 sec ( 9.1% of F) Chain of spheres X .... 77.593 sec ( 76.7% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 6.218 sec ( 6.1% of F) Basis function eval. .... 0.804 sec ( 12.9% of XC) Density eval. .... 1.861 sec ( 29.9% of XC) XC-Functional eval. .... 0.064 sec ( 1.0% of XC) XC-Potential eval. .... 3.197 sec ( 51.4% of XC) Diagonalization .... 1.059 sec ( 1.0%) Density matrix formation .... 0.086 sec ( 0.1%) Population analysis .... 0.108 sec ( 0.1%) Initial guess .... 0.469 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.605 sec ( 0.6%) Grid generation .... 1.275 sec ( 1.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.078776260828 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000104786 -0.000838800 0.000117328 2 C : -0.000103359 -0.000634756 -0.000870330 3 C : 0.009871040 -0.003790431 0.001710293 4 C : -0.010390836 -0.001878240 0.001663621 5 C : 0.027483554 -0.004478369 0.011121679 6 C : 0.014874517 -0.016201857 0.003752015 7 C : 0.000740631 0.006964535 0.001154187 8 C : -0.001679008 -0.002391222 -0.000759453 9 C : -0.000460226 -0.003175430 -0.000209341 10 C : -0.000171907 -0.003179068 -0.000198030 11 C : 0.001212871 -0.002631361 -0.000642265 12 C : 0.000456510 0.007057873 0.000969520 13 C : -0.017678550 -0.013079323 0.003803459 14 C : -0.027959973 0.000693528 0.010361336 15 H : 0.000459633 0.000556718 0.000240806 16 H : 0.001332167 -0.000852302 0.000371960 17 H : 0.000218932 -0.000261906 0.000124736 18 H : 0.000979115 -0.000900181 0.000236364 19 H : -0.001459997 -0.000529812 0.000376412 20 H : -0.000486808 0.000553861 0.000180564 21 H : -0.001175704 -0.000663757 0.000282766 22 H : -0.000287801 -0.000148073 0.000161653 23 O : 0.003969808 0.040225004 -0.032850617 Difference to translation invariance: : -0.0003601775 0.0004166297 0.0010986623 Norm of the cartesian gradient ... 0.0766718787 RMS gradient ... 0.0092302095 MAX gradient ... 0.0402250040 ------- TIMINGS ------- Total SCF gradient time ... 18.018 sec One electron gradient .... 0.193 sec ( 1.1%) Prescreening matrices .... 0.206 sec ( 1.1%) RI-J Coulomb gradient .... 1.659 sec ( 9.2%) COSX gradient .... 9.836 sec ( 54.6%) XC gradient .... 4.247 sec ( 23.6%) CPCM gradient .... 1.333 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.1%) Potential .... 1.316 sec ( 7.3%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.078776261 Eh Current gradient norm .... 0.076671879 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 .... 0.974476464 Lowest eigenvalues of augmented Hessian: -0.021020250 0.020035457 0.020825334 0.022756234 0.022964921 Length of the computed step .... 0.230369537 The final length of the internal step .... 0.230369537 Converting the step to cartesian space: Initial RMS(Int)= 0.0206048778 Transforming coordinates: Iter 0: RMS(Cart)= 0.0928647373 RMS(Int)= 0.0205480337 Iter 1: RMS(Cart)= 0.0025131477 RMS(Int)= 0.0008540231 Iter 2: RMS(Cart)= 0.0000906732 RMS(Int)= 0.0000299137 Iter 3: RMS(Cart)= 0.0000049158 RMS(Int)= 0.0000023477 Iter 4: RMS(Cart)= 0.0000002023 RMS(Int)= 0.0000001093 Iter 5: RMS(Cart)= 0.0000000152 RMS(Int)= 0.0000000082 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0082943523 0.0001000000 NO MAX gradient 0.0546425339 0.0003000000 NO RMS step 0.0206048778 0.0020000000 NO MAX step 0.1386839377 0.0040000000 NO ........................................................ Max(Bonds) 0.0734 Max(Angles) 2.67 Max(Dihed) 1.12 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0871 0.000879 -0.0012 1.0859 2. B(C 2,C 1) 1.4121 0.007067 -0.0059 1.4062 3. B(C 3,C 1) 1.4122 0.007029 -0.0059 1.4064 4. B(C 4,C 2) 1.4244 0.009206 -0.0089 1.4155 5. B(C 5,C 4) 1.3799 0.012037 -0.0098 1.3700 6. B(C 6,C 5) 1.3946 -0.001020 0.0009 1.3955 7. B(C 7,C 6) 1.3915 0.001228 -0.0007 1.3908 8. B(C 8,C 7) 1.3809 -0.001828 0.0018 1.3826 9. B(C 8,C 2) 1.4148 0.002390 -0.0021 1.4126 10. B(C 9,C 3) 1.4150 0.002415 -0.0022 1.4128 11. B(C 10,C 9) 1.3805 -0.001812 0.0017 1.3822 12. B(C 11,C 10) 1.3915 0.001149 -0.0006 1.3909 13. B(C 12,C 11) 1.3946 -0.001097 0.0009 1.3955 14. B(C 13,C 12) 1.3800 0.012134 -0.0099 1.3700 15. B(C 13,C 3) 1.4241 0.009189 -0.0089 1.4152 16. B(H 14,C 5) 1.0881 0.000588 -0.0008 1.0873 17. B(H 15,C 6) 1.0837 0.000887 -0.0012 1.0825 18. B(H 16,C 7) 1.0861 0.000356 -0.0005 1.0856 19. B(H 17,C 8) 1.0871 0.000829 -0.0011 1.0859 20. B(H 18,C 11) 1.0835 0.000879 -0.0012 1.0823 21. B(H 19,C 12) 1.0880 0.000476 -0.0007 1.0873 22. B(H 20,C 9) 1.0872 0.000812 -0.0011 1.0860 23. B(H 21,C 10) 1.0862 0.000333 -0.0005 1.0857 24. B(O 22,C 13) 1.4985 0.054610 -0.0734 1.4251 25. B(O 22,C 4) 1.4981 0.054643 -0.0733 1.4248 26. A(H 0,C 1,C 3) 118.53 -0.006241 0.95 119.47 27. A(H 0,C 1,C 2) 118.51 -0.006302 0.95 119.46 28. A(C 2,C 1,C 3) 120.64 0.012275 -1.81 118.83 29. A(C 1,C 2,C 8) 123.61 -0.008940 1.20 124.80 30. A(C 4,C 2,C 8) 116.53 0.005235 -0.72 115.81 31. A(C 1,C 2,C 4) 119.83 0.003685 -0.49 119.34 32. A(C 1,C 3,C 9) 123.57 -0.008925 1.20 124.77 33. A(C 1,C 3,C 13) 119.93 0.003704 -0.49 119.44 34. A(C 9,C 3,C 13) 116.46 0.005203 -0.71 115.75 35. A(C 5,C 4,O 22) 122.00 0.020347 -2.67 119.33 36. A(C 2,C 4,O 22) 117.22 -0.007364 0.98 118.21 37. A(C 2,C 4,C 5) 120.52 -0.013063 1.67 122.19 38. A(C 4,C 5,C 6) 121.90 0.007316 -1.05 120.86 39. A(C 4,C 5,H 14) 118.62 -0.003200 0.45 119.07 40. A(C 6,C 5,H 14) 119.44 -0.004127 0.59 120.03 41. A(C 5,C 6,C 7) 118.23 -0.000766 0.15 118.37 42. A(C 7,C 6,H 15) 121.04 -0.000993 0.14 121.18 43. A(C 5,C 6,H 15) 120.73 0.001754 -0.28 120.44 44. A(C 6,C 7,H 16) 119.84 -0.000098 -0.03 119.80 45. A(C 6,C 7,C 8) 120.83 0.000300 0.05 120.88 46. A(C 8,C 7,H 16) 119.33 -0.000207 -0.02 119.32 47. A(C 7,C 8,H 17) 119.49 -0.001602 0.22 119.71 48. A(C 2,C 8,H 17) 118.62 0.000676 -0.13 118.49 49. A(C 2,C 8,C 7) 121.88 0.000920 -0.09 121.80 50. A(C 3,C 9,C 10) 121.91 0.000967 -0.09 121.82 51. A(C 10,C 9,H 20) 119.49 -0.001633 0.22 119.71 52. A(C 3,C 9,H 20) 118.60 0.000659 -0.13 118.47 53. A(C 9,C 10,C 11) 120.91 0.000315 0.05 120.96 54. A(C 11,C 10,H 21) 119.82 -0.000134 -0.03 119.80 55. A(C 9,C 10,H 21) 119.27 -0.000185 -0.02 119.25 56. A(C 10,C 11,C 12) 118.14 -0.000801 0.15 118.29 57. A(C 12,C 11,H 18) 120.82 0.001734 -0.28 120.54 58. A(C 10,C 11,H 18) 121.04 -0.000937 0.13 121.17 59. A(C 13,C 12,H 19) 118.65 -0.003140 0.44 119.09 60. A(C 11,C 12,H 19) 119.39 -0.004269 0.61 120.00 61. A(C 11,C 12,C 13) 121.93 0.007398 -1.06 120.87 62. A(C 12,C 13,O 22) 121.91 0.020365 -2.67 119.24 63. A(C 3,C 13,O 22) 117.25 -0.007326 0.98 118.22 64. A(C 3,C 13,C 12) 120.60 -0.013115 1.68 122.27 65. A(C 4,O 22,C 13) 113.41 -0.005948 1.12 114.53 66. D(C 4,C 2,C 1,C 3) -14.47 -0.002168 1.04 -13.43 67. D(C 8,C 2,C 1,H 0) 0.78 -0.000504 0.27 1.05 68. D(C 4,C 2,C 1,H 0) -176.90 -0.000018 0.54 -176.36 69. D(C 8,C 2,C 1,C 3) 163.20 -0.002654 0.77 163.97 70. D(C 13,C 3,C 1,H 0) 177.68 0.000209 -0.62 177.06 71. D(C 9,C 3,C 1,C 2) -162.53 0.002840 -0.86 -163.39 72. D(C 9,C 3,C 1,H 0) -0.10 0.000679 -0.36 -0.47 73. D(C 13,C 3,C 1,C 2) 15.26 0.002369 -1.12 14.14 74. D(O 22,C 4,C 2,C 8) 170.42 -0.000431 0.10 170.52 75. D(O 22,C 4,C 2,C 1) -11.75 -0.001206 -0.10 -11.85 76. D(C 5,C 4,C 2,C 1) 173.97 -0.001533 0.21 174.19 77. D(C 5,C 4,C 2,C 8) -3.86 -0.000758 0.42 -3.44 78. D(C 6,C 5,C 4,O 22) -170.82 0.001639 0.02 -170.80 79. D(C 6,C 5,C 4,C 2) 3.18 0.000248 -0.08 3.10 80. D(H 14,C 5,C 4,C 2) -178.93 -0.000210 -0.17 -179.10 81. D(H 14,C 5,C 4,O 22) 7.07 0.001182 -0.07 7.00 82. D(H 15,C 6,C 5,H 14) 1.06 0.000235 0.02 1.08 83. D(H 15,C 6,C 5,C 4) 178.93 -0.000204 -0.07 178.86 84. D(C 7,C 6,C 5,H 14) -178.12 0.000634 -0.17 -178.29 85. D(C 7,C 6,C 5,C 4) -0.25 0.000195 -0.26 -0.51 86. D(H 16,C 7,C 6,H 15) -0.20 0.000224 -0.08 -0.28 87. D(H 16,C 7,C 6,C 5) 178.98 -0.000152 0.11 179.08 88. D(C 8,C 7,C 6,H 15) 178.97 -0.000277 0.13 179.10 89. D(C 8,C 7,C 6,C 5) -1.85 -0.000653 0.32 -1.54 90. D(C 2,C 8,C 7,H 16) -179.80 -0.000427 0.25 -179.55 91. D(C 2,C 8,C 7,C 6) 1.02 0.000070 0.04 1.06 92. D(H 17,C 8,C 2,C 4) -178.73 0.000251 -0.16 -178.89 93. D(H 17,C 8,C 2,C 1) 3.53 0.000742 0.10 3.62 94. D(C 7,C 8,C 2,C 4) 1.82 0.001033 -0.46 1.36 95. D(H 17,C 8,C 7,C 6) -178.43 0.000847 -0.25 -178.68 96. D(C 7,C 8,C 2,C 1) -175.93 0.001524 -0.20 -176.13 97. D(H 17,C 8,C 7,H 16) 0.75 0.000350 -0.05 0.70 98. D(H 20,C 9,C 3,C 13) 179.64 -0.000185 0.12 179.75 99. D(H 20,C 9,C 3,C 1) -2.50 -0.000657 -0.14 -2.64 100. D(C 10,C 9,C 3,C 13) -0.87 -0.000978 0.43 -0.43 101. D(C 10,C 9,C 3,C 1) 176.99 -0.001450 0.18 177.17 102. D(H 21,C 10,C 9,H 20) -0.81 -0.000327 0.04 -0.77 103. D(H 21,C 10,C 9,C 3) 179.70 0.000461 -0.27 179.42 104. D(C 11,C 10,C 9,H 20) 178.50 -0.000763 0.23 178.73 105. D(C 11,C 10,C 9,C 3) -0.99 0.000025 -0.09 -1.08 106. D(H 18,C 11,C 10,H 21) -0.09 -0.000233 0.08 -0.00 107. D(H 18,C 11,C 10,C 9) -179.39 0.000206 -0.11 -179.50 108. D(C 12,C 11,C 10,H 21) -179.54 0.000161 -0.07 -179.62 109. D(C 12,C 11,C 10,C 9) 1.15 0.000600 -0.26 0.89 110. D(H 19,C 12,C 11,H 18) -0.91 -0.000269 -0.01 -0.91 111. D(H 19,C 12,C 11,C 10) 178.55 -0.000678 0.15 178.70 112. D(C 13,C 12,C 11,H 18) -178.85 0.000152 0.09 -178.75 113. D(C 13,C 12,C 11,C 10) 0.61 -0.000256 0.25 0.86 114. D(O 22,C 13,C 12,H 19) -6.35 -0.001143 -0.04 -6.39 115. D(C 3,C 13,C 12,H 19) 179.51 0.000209 0.14 179.66 116. D(C 3,C 13,C 12,C 11) -2.53 -0.000234 0.04 -2.49 117. D(O 22,C 13,C 3,C 9) -171.81 0.000446 0.01 -171.80 118. D(O 22,C 13,C 3,C 1) 10.25 0.001190 0.21 10.46 119. D(O 22,C 13,C 12,C 11) 171.60 -0.001586 -0.14 171.47 120. D(C 12,C 13,C 3,C 9) 2.58 0.000770 -0.37 2.21 121. D(C 12,C 13,C 3,C 1) -175.35 0.001514 -0.17 -175.52 122. D(C 4,O 22,C 13,C 12) 151.19 0.002989 -0.17 151.02 123. D(C 4,O 22,C 13,C 3) -34.49 0.001285 -0.29 -34.79 124. D(C 13,O 22,C 4,C 5) -150.56 -0.003072 0.19 -150.36 125. D(C 13,O 22,C 4,C 2) 35.25 -0.001327 0.24 35.50 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.084433 -0.906839 -0.304338 C 0.017053 0.174242 -0.318094 C 1.287492 0.751889 -0.146126 C -1.122891 0.978666 -0.141573 C 1.406201 2.161214 -0.086771 C 2.594377 2.782446 0.194987 C 3.763896 2.042638 0.374592 C 3.692129 0.657530 0.271228 C 2.486513 0.025679 0.028527 C -2.433756 0.487650 0.049504 C -3.503231 1.333819 0.274600 C -3.323284 2.711241 0.343978 C -2.036678 3.220053 0.161632 C -0.980885 2.386081 -0.096956 H 2.624680 3.868309 0.242224 H 4.702578 2.541522 0.578782 H 4.590526 0.060171 0.391974 H 2.448484 -1.058156 -0.027248 H -4.156874 3.376557 0.528084 H -1.867745 4.293835 0.189158 H -2.593896 -0.586115 0.019785 H -4.494866 0.911893 0.406620 O 0.277990 2.948305 -0.457890 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.159555 -1.713677 -0.575115 1 C 6.0000 0 12.011 0.032226 0.329270 -0.601110 2 C 6.0000 0 12.011 2.433007 1.420864 -0.276138 3 C 6.0000 0 12.011 -2.121957 1.849411 -0.267534 4 C 6.0000 0 12.011 2.657335 4.084102 -0.163974 5 C 6.0000 0 12.011 4.902662 5.258061 0.368471 6 C 6.0000 0 12.011 7.112732 3.860026 0.707877 7 C 6.0000 0 12.011 6.977113 1.242551 0.512546 8 C 6.0000 0 12.011 4.698829 0.048527 0.053908 9 C 6.0000 0 12.011 -4.599132 0.921525 0.093550 10 C 6.0000 0 12.011 -6.620146 2.520552 0.518919 11 C 6.0000 0 12.011 -6.280097 5.123503 0.650025 12 C 6.0000 0 12.011 -3.848764 6.085019 0.305441 13 C 6.0000 0 12.011 -1.853604 4.509039 -0.183220 14 H 1.0000 0 1.008 4.959927 7.310044 0.457737 15 H 1.0000 0 1.008 8.886584 4.802780 1.093739 16 H 1.0000 0 1.008 8.674837 0.113707 0.740724 17 H 1.0000 0 1.008 4.626965 -1.999625 -0.051491 18 H 1.0000 0 1.008 -7.855353 6.380768 0.997934 19 H 1.0000 0 1.008 -3.529526 8.114171 0.357457 20 H 1.0000 0 1.008 -4.901754 -1.107597 0.037387 21 H 1.0000 0 1.008 -8.494065 1.723228 0.768401 22 O 8.0000 0 15.999 0.525326 5.571489 -0.865287 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.085921237762 0.00000000 0.00000000 C 2 1 0 1.406151938846 119.46263603 0.00000000 C 2 1 3 1.406318421932 119.47956006 197.19532552 C 3 2 1 1.415560215572 119.33297487 183.64317110 C 5 3 2 1.370065716032 122.19383100 174.18714095 C 6 5 3 1.395474324624 120.85708210 3.10045006 C 7 6 5 1.390812165520 118.36999651 359.49095504 C 8 7 6 1.382623705890 120.87452037 358.46415475 C 4 2 1 1.412789205444 124.76998943 359.53626606 C 10 4 2 1.382188343709 121.81576803 177.16574800 C 11 10 4 1.390858298478 120.95050680 358.91689443 C 12 11 10 1.395526610400 118.28401256 0.88688500 C 13 12 11 1.370064995570 120.87679494 0.86479628 H 6 5 3 1.087312085140 119.07359625 180.89788609 H 7 6 5 1.082452361602 120.44484377 178.85933364 H 8 7 6 1.085603139877 119.80366560 179.08552425 H 9 8 7 1.085935246763 119.71339380 181.32066873 H 12 11 10 1.082317957570 121.17243288 180.50317941 H 13 12 11 1.087337302385 119.99915815 178.70318798 H 10 4 2 1.086047827192 118.47229171 357.35548987 H 11 10 4 1.085721221948 119.24851300 179.42079189 O 5 3 2 1.424816237792 118.20701016 348.14639578 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.052093742379 0.00000000 0.00000000 C 2 1 0 2.657242067101 119.46263603 0.00000000 C 2 1 3 2.657556674539 119.47956006 197.19532552 C 3 2 1 2.675021133505 119.33297487 183.64317110 C 5 3 2 2.589048988775 122.19383100 174.18714095 C 6 5 3 2.637064300458 120.85708210 3.10045006 C 7 6 5 2.628254096558 118.36999651 359.49095504 C 8 7 6 2.612780150399 120.87452037 358.46415475 C 4 2 1 2.669784683250 124.76998943 359.53626606 C 10 4 2 2.611957435109 121.81576803 177.16574800 C 11 10 4 2.628341275215 120.95050680 358.91689443 C 12 11 10 2.637163106255 118.28401256 0.88688500 C 13 12 11 2.589047627298 120.87679494 0.86479628 H 6 5 3 2.054722063017 119.07359625 180.89788609 H 7 6 5 2.045538516445 120.44484377 178.85933364 H 8 7 6 2.051492624493 119.80366560 179.08552425 H 9 8 7 2.052120215555 119.71339380 181.32066873 H 12 11 10 2.045284529633 121.17243288 180.50317941 H 13 12 11 2.054769716705 119.99915815 178.70318798 H 10 4 2 2.052332961734 118.47229171 357.35548987 H 11 10 4 2.051715767268 119.24851300 179.42079189 O 5 3 2 2.692512480590 118.20701016 348.14639578 ************************************************************ * 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 ... 6.598e-06 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.024 sec Total time needed ... 0.063 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27700 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27700 Total number of batches ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 124.93 (65.75%) Average number of basis functions per batch ... 336.05 (68.86%) Average number of large shells per batch ... 96.49 (77.24%) Average number of large basis fcns per batch ... 254.42 (75.71%) Maximum spatial batch extension ... 7.56, 14.02, 20.62 au Average spatial batch extension ... 0.29, 0.34, 0.51 au Time for grid setup = 0.140 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10162 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10162 Total number of batches ... 171 Average number of points per batch ... 59 Average number of grid points per atom ... 442 Average number of shells per batch ... 129.74 (68.28%) Average number of basis functions per batch ... 350.35 (71.79%) Average number of large shells per batch ... 100.78 (77.68%) Average number of large basis fcns per batch ... 267.91 (76.47%) Maximum spatial batch extension ... 7.26, 12.51, 25.00 au Average spatial batch extension ... 0.39, 0.51, 0.95 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12747 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12747 Total number of batches ... 211 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 130.11 (68.48%) Average number of basis functions per batch ... 351.54 (72.04%) Average number of large shells per batch ... 101.00 (77.63%) Average number of large basis fcns per batch ... 267.79 (76.18%) Maximum spatial batch extension ... 7.26, 13.83, 19.53 au Average spatial batch extension ... 0.38, 0.50, 0.81 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24235 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24235 Total number of batches ... 389 Average number of points per batch ... 62 Average number of grid points per atom ... 1054 Average number of shells per batch ... 124.78 (65.67%) Average number of basis functions per batch ... 335.46 (68.74%) Average number of large shells per batch ... 96.68 (77.48%) Average number of large basis fcns per batch ... 255.08 (76.04%) Maximum spatial batch extension ... 7.90, 13.24, 19.41 au Average spatial batch extension ... 0.32, 0.36, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.433 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 717 GEPOL Volume ... 1458.4555 GEPOL Surface-area ... 762.1892 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 -575.0857526708 0.000000000000 0.01869812 0.00022132 0.0090538 0.015450175 1 -575.0876744434 -0.001921772634 0.00427969 0.00007145 0.0082330 0.013823797 2 -575.0904341177 -0.002759674280 0.01286358 0.00016425 0.0062391 0.011290896 3 -575.0938311174 -0.003396999703 0.01310591 0.00021241 0.0037918 0.006821096 *** 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 -575.09578162 -0.0019505055 0.000236 0.000236 0.001356 0.000024 *** Restarting incremental Fock matrix formation *** 5 -575.09578358 -0.0000019564 0.000063 0.000384 0.007948 0.000085 6 -575.09578300 0.0000005745 0.000136 0.000292 0.001097 0.000014 7 -575.09578396 -0.0000009539 0.000040 0.000049 0.000271 0.000005 8 -575.09578396 -0.0000000054 0.000028 0.000027 0.001078 0.000011 9 -575.09578400 -0.0000000382 0.000006 0.000019 0.000693 0.000007 10 -575.09578399 0.0000000096 0.000009 0.000013 0.000035 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105251 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105251 Total number of batches ... 1657 Average number of points per batch ... 63 Average number of grid points per atom ... 4576 Average number of shells per batch ... 116.13 (61.12%) Average number of basis functions per batch ... 309.00 (63.32%) Average number of large shells per batch ... 87.45 (75.30%) Average number of large basis fcns per batch ... 227.08 (73.49%) Maximum spatial batch extension ... 9.53, 14.15, 22.27 au Average spatial batch extension ... 0.22, 0.23, 0.31 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.001873288 Integrated number of electrons ... 95.999892039 Previous integrated no of electrons ... 96.022983293 Old exchange energy = -9.182813753 Eh New exchange energy = -9.182721444 Eh Exchange energy change after final integration = 0.000092309 Eh Total energy after final integration = -575.093818390 Eh Final COS-X integration done in = 9.937 sec Total Energy : -575.09381839 Eh -15649.09838 eV Last Energy change ... 5.8628e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 1 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.093818389703 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000071887 -0.000434166 0.000184256 2 C : 0.000103746 0.001172364 0.000923013 3 C : 0.000468180 0.001410811 -0.000690742 4 C : -0.000231822 0.001592056 -0.000727751 5 C : 0.015228380 -0.005323635 0.008463403 6 C : 0.003474503 -0.009104122 0.000973684 7 C : -0.001335416 0.005903508 0.000489389 8 C : -0.001931091 -0.003302913 -0.000671837 9 C : 0.000225574 -0.001851765 -0.000173185 10 C : -0.000506575 -0.001758188 -0.000167272 11 C : 0.001232476 -0.003693574 -0.000614212 12 C : 0.002197285 0.005744324 0.000356626 13 C : -0.005027074 -0.008259934 0.000996861 14 C : -0.016119277 -0.002497314 0.008190511 15 H : 0.000854821 0.000688977 0.000459669 16 H : -0.000043605 -0.000414323 0.000065033 17 H : -0.000044447 -0.000008992 0.000035256 18 H : 0.000372431 0.000091108 0.000164669 19 H : -0.000025540 -0.000362599 0.000060177 20 H : -0.000718520 0.000869304 0.000411130 21 H : -0.000347164 0.000104046 0.000162566 22 H : -0.000011708 -0.000031808 0.000086593 23 O : 0.001939676 0.019903645 -0.018013013 Difference to translation invariance: : -0.0003170520 0.0004368125 0.0009648242 Norm of the cartesian gradient ... 0.0412787418 RMS gradient ... 0.0049693766 MAX gradient ... 0.0199036453 ------- TIMINGS ------- Total SCF gradient time ... 18.178 sec One electron gradient .... 0.197 sec ( 1.1%) Prescreening matrices .... 0.210 sec ( 1.2%) RI-J Coulomb gradient .... 1.682 sec ( 9.3%) COSX gradient .... 9.965 sec ( 54.8%) XC gradient .... 4.213 sec ( 23.2%) CPCM gradient .... 1.352 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.334 sec ( 7.3%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.093818390 Eh Current gradient norm .... 0.041278742 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 .... 0.976308298 Lowest eigenvalues of augmented Hessian: -0.007301494 0.020259079 0.020829565 0.022756698 0.022965300 Length of the computed step .... 0.221635076 The final length of the internal step .... 0.221635076 Converting the step to cartesian space: Initial RMS(Int)= 0.0198236439 Transforming coordinates: Iter 0: RMS(Cart)= 0.0697502817 RMS(Int)= 0.0202330892 Iter 1: RMS(Cart)= 0.0033803932 RMS(Int)= 0.0012767729 Iter 2: RMS(Cart)= 0.0001814323 RMS(Int)= 0.0000827357 Iter 3: RMS(Cart)= 0.0000071934 RMS(Int)= 0.0000043380 Iter 4: RMS(Cart)= 0.0000004724 RMS(Int)= 0.0000001885 Iter 5: RMS(Cart)= 0.0000000292 RMS(Int)= 0.0000000106 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0150421289 0.0000050000 NO RMS gradient 0.0035341276 0.0001000000 NO MAX gradient 0.0238500941 0.0003000000 NO RMS step 0.0198236439 0.0020000000 NO MAX step 0.1083337302 0.0040000000 NO ........................................................ Max(Bonds) 0.0573 Max(Angles) 2.51 Max(Dihed) 3.28 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0859 0.000479 -0.0012 1.0847 2. B(C 2,C 1) 1.4062 -0.001470 0.0020 1.4082 3. B(C 3,C 1) 1.4063 -0.001455 0.0020 1.4083 4. B(C 4,C 2) 1.4156 0.001448 -0.0025 1.4130 5. B(C 5,C 4) 1.3701 0.000728 -0.0014 1.3687 6. B(C 6,C 5) 1.3955 -0.002812 0.0040 1.3995 7. B(C 7,C 6) 1.3908 0.002063 -0.0030 1.3878 8. B(C 8,C 7) 1.3826 -0.002483 0.0034 1.3860 9. B(C 8,C 2) 1.4126 0.000282 -0.0005 1.4121 10. B(C 9,C 3) 1.4128 0.000237 -0.0004 1.4124 11. B(C 10,C 9) 1.3822 -0.002376 0.0033 1.3854 12. B(C 11,C 10) 1.3909 0.002248 -0.0033 1.3876 13. B(C 12,C 11) 1.3955 -0.002710 0.0039 1.3994 14. B(C 13,C 12) 1.3701 0.000728 -0.0014 1.3687 15. B(C 13,C 3) 1.4153 0.001350 -0.0024 1.4128 16. B(H 14,C 5) 1.0873 0.000717 -0.0017 1.0856 17. B(H 15,C 6) 1.0825 -0.000220 0.0005 1.0829 18. B(H 16,C 7) 1.0856 -0.000014 0.0000 1.0856 19. B(H 17,C 8) 1.0859 -0.000096 0.0002 1.0861 20. B(H 18,C 11) 1.0823 -0.000225 0.0005 1.0828 21. B(H 19,C 12) 1.0873 0.000736 -0.0018 1.0856 22. B(H 20,C 9) 1.0860 -0.000033 0.0001 1.0861 23. B(H 21,C 10) 1.0857 0.000025 -0.0001 1.0856 24. B(O 22,C 13) 1.4252 0.023822 -0.0573 1.3679 25. B(O 22,C 4) 1.4248 0.023850 -0.0573 1.3675 26. A(H 0,C 1,C 3) 119.48 -0.002211 0.63 120.11 27. A(H 0,C 1,C 2) 119.46 -0.002221 0.63 120.09 28. A(C 2,C 1,C 3) 118.82 0.004110 -0.89 117.93 29. A(C 1,C 2,C 8) 124.81 -0.005645 1.17 125.98 30. A(C 4,C 2,C 8) 115.81 0.002542 -0.63 115.18 31. A(C 1,C 2,C 4) 119.33 0.003082 -0.52 118.82 32. A(C 1,C 3,C 9) 124.77 -0.005709 1.20 125.97 33. A(C 1,C 3,C 13) 119.44 0.003135 -0.54 118.90 34. A(C 9,C 3,C 13) 115.75 0.002554 -0.63 115.12 35. A(C 5,C 4,O 22) 119.33 0.007146 -1.91 117.42 36. A(C 2,C 4,O 22) 118.21 -0.002775 0.95 119.16 37. A(C 2,C 4,C 5) 122.19 -0.004449 1.04 123.23 38. A(C 4,C 5,C 6) 120.86 0.002987 -0.70 120.16 39. A(C 4,C 5,H 14) 119.07 -0.000579 0.10 119.18 40. A(C 6,C 5,H 14) 120.03 -0.002415 0.60 120.63 41. A(C 5,C 6,C 7) 118.37 -0.000233 0.07 118.44 42. A(C 7,C 6,H 15) 121.18 -0.000235 0.07 121.25 43. A(C 5,C 6,H 15) 120.44 0.000465 -0.13 120.31 44. A(C 6,C 7,H 16) 119.80 0.000224 -0.06 119.75 45. A(C 6,C 7,C 8) 120.87 -0.000423 0.11 120.98 46. A(C 8,C 7,H 16) 119.32 0.000196 -0.05 119.27 47. A(C 7,C 8,H 17) 119.71 -0.000211 0.06 119.77 48. A(C 2,C 8,H 17) 118.49 0.000655 -0.18 118.31 49. A(C 2,C 8,C 7) 121.80 -0.000446 0.13 121.93 50. A(C 3,C 9,C 10) 121.82 -0.000421 0.12 121.94 51. A(C 10,C 9,H 20) 119.71 -0.000173 0.05 119.76 52. A(C 3,C 9,H 20) 118.47 0.000593 -0.17 118.31 53. A(C 9,C 10,C 11) 120.95 -0.000446 0.11 121.06 54. A(C 11,C 10,H 21) 119.80 0.000254 -0.06 119.74 55. A(C 9,C 10,H 21) 119.25 0.000190 -0.04 119.20 56. A(C 10,C 11,C 12) 118.28 -0.000317 0.08 118.37 57. A(C 12,C 11,H 18) 120.54 0.000462 -0.13 120.42 58. A(C 10,C 11,H 18) 121.17 -0.000146 0.04 121.22 59. A(C 13,C 12,H 19) 119.09 -0.000609 0.11 119.20 60. A(C 11,C 12,H 19) 120.00 -0.002405 0.59 120.59 61. A(C 11,C 12,C 13) 120.88 0.003008 -0.71 120.17 62. A(C 12,C 13,O 22) 119.23 0.007067 -1.88 117.35 63. A(C 3,C 13,O 22) 118.23 -0.002755 0.93 119.16 64. A(C 3,C 13,C 12) 122.27 -0.004389 1.03 123.30 65. A(C 4,O 22,C 13) 114.55 -0.006225 2.51 117.06 66. D(C 4,C 2,C 1,C 3) -13.44 -0.001300 0.98 -12.46 67. D(C 8,C 2,C 1,H 0) 1.05 -0.000237 0.24 1.28 68. D(C 4,C 2,C 1,H 0) -176.36 0.000270 -0.50 -176.86 69. D(C 8,C 2,C 1,C 3) 163.97 -0.001807 1.71 165.68 70. D(C 13,C 3,C 1,H 0) 177.06 -0.000160 0.39 177.44 71. D(C 9,C 3,C 1,C 2) -163.38 0.001895 -1.79 -165.17 72. D(C 9,C 3,C 1,H 0) -0.46 0.000323 -0.31 -0.78 73. D(C 13,C 3,C 1,C 2) 14.14 0.001412 -1.09 13.05 74. D(O 22,C 4,C 2,C 8) 170.51 -0.000799 1.12 171.63 75. D(O 22,C 4,C 2,C 1) -11.85 -0.001474 1.85 -10.01 76. D(C 5,C 4,C 2,C 1) 174.19 -0.001050 1.03 175.22 77. D(C 5,C 4,C 2,C 8) -3.44 -0.000374 0.30 -3.15 78. D(C 6,C 5,C 4,O 22) -170.79 0.001112 -1.04 -171.83 79. D(C 6,C 5,C 4,C 2) 3.10 0.000094 -0.00 3.10 80. D(H 14,C 5,C 4,C 2) -179.10 -0.000154 0.07 -179.04 81. D(H 14,C 5,C 4,O 22) 7.00 0.000864 -0.97 6.04 82. D(H 15,C 6,C 5,H 14) 1.08 0.000124 -0.06 1.02 83. D(H 15,C 6,C 5,C 4) 178.86 -0.000085 -0.00 178.85 84. D(C 7,C 6,C 5,H 14) -178.29 0.000358 -0.33 -178.62 85. D(C 7,C 6,C 5,C 4) -0.51 0.000149 -0.27 -0.78 86. D(H 16,C 7,C 6,H 15) -0.28 0.000154 -0.23 -0.51 87. D(H 16,C 7,C 6,C 5) 179.09 -0.000077 0.04 179.12 88. D(C 8,C 7,C 6,H 15) 179.10 -0.000080 0.02 179.12 89. D(C 8,C 7,C 6,C 5) -1.54 -0.000312 0.29 -1.25 90. D(C 2,C 8,C 7,H 16) -179.55 -0.000227 0.26 -179.29 91. D(C 2,C 8,C 7,C 6) 1.06 0.000006 0.01 1.08 92. D(H 17,C 8,C 2,C 4) -178.89 -0.000026 0.23 -178.65 93. D(H 17,C 8,C 2,C 1) 3.63 0.000443 -0.48 3.15 94. D(C 7,C 8,C 2,C 4) 1.37 0.000427 -0.33 1.04 95. D(H 17,C 8,C 7,C 6) -178.68 0.000462 -0.55 -179.23 96. D(C 7,C 8,C 2,C 1) -176.12 0.000897 -1.04 -177.16 97. D(H 17,C 8,C 7,H 16) 0.70 0.000229 -0.30 0.40 98. D(H 20,C 9,C 3,C 13) 179.75 0.000063 -0.31 179.44 99. D(H 20,C 9,C 3,C 1) -2.64 -0.000381 0.37 -2.28 100. D(C 10,C 9,C 3,C 13) -0.44 -0.000396 0.25 -0.18 101. D(C 10,C 9,C 3,C 1) 177.17 -0.000840 0.93 178.10 102. D(H 21,C 10,C 9,H 20) -0.77 -0.000201 0.24 -0.53 103. D(H 21,C 10,C 9,C 3) 179.42 0.000262 -0.33 179.09 104. D(C 11,C 10,C 9,H 20) 178.72 -0.000422 0.51 179.23 105. D(C 11,C 10,C 9,C 3) -1.08 0.000041 -0.06 -1.15 106. D(H 18,C 11,C 10,H 21) -0.00 -0.000170 0.27 0.26 107. D(H 18,C 11,C 10,C 9) -179.50 0.000051 -0.00 -179.50 108. D(C 12,C 11,C 10,H 21) -179.62 0.000048 0.07 -179.55 109. D(C 12,C 11,C 10,C 9) 0.89 0.000270 -0.19 0.70 110. D(H 19,C 12,C 11,H 18) -0.92 -0.000139 0.07 -0.84 111. D(H 19,C 12,C 11,C 10) 178.70 -0.000359 0.26 178.97 112. D(C 13,C 12,C 11,H 18) -178.75 0.000056 0.05 -178.70 113. D(C 13,C 12,C 11,C 10) 0.86 -0.000164 0.24 1.11 114. D(O 22,C 13,C 12,H 19) -6.39 -0.000852 0.91 -5.48 115. D(C 3,C 13,C 12,H 19) 179.66 0.000164 -0.11 179.54 116. D(C 3,C 13,C 12,C 11) -2.49 -0.000069 -0.08 -2.57 117. D(O 22,C 13,C 3,C 9) -171.79 0.000773 -0.97 -172.77 118. D(O 22,C 13,C 3,C 1) 10.47 0.001418 -1.67 8.79 119. D(O 22,C 13,C 12,C 11) 171.46 -0.001085 0.94 172.40 120. D(C 12,C 13,C 3,C 9) 2.21 0.000337 -0.16 2.05 121. D(C 12,C 13,C 3,C 1) -175.52 0.000982 -0.86 -176.39 122. D(C 4,O 22,C 13,C 12) 151.02 0.000842 2.19 153.22 123. D(C 4,O 22,C 13,C 3) -34.78 -0.000264 3.20 -31.58 124. D(C 13,O 22,C 4,C 5) -150.37 -0.000859 -2.26 -152.63 125. D(C 13,O 22,C 4,C 2) 35.49 0.000252 -3.28 32.21 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.089107 -0.957547 -0.294532 C 0.012130 0.122458 -0.291939 C 1.279325 0.712865 -0.122611 C -1.122507 0.938505 -0.118651 C 1.370223 2.121350 -0.056142 C 2.538186 2.786532 0.201974 C 3.734000 2.075012 0.351846 C 3.697258 0.691492 0.248570 C 2.502671 0.023909 0.028463 C -2.451017 0.488583 0.046706 C -3.502285 1.367680 0.250515 C -3.286838 2.736493 0.324320 C -1.979781 3.213007 0.172762 C -0.952797 2.340035 -0.064858 H 2.529557 3.870845 0.253416 H 4.662776 2.599986 0.537701 H 4.614672 0.119443 0.347024 H 2.494704 -1.060254 -0.036477 H -4.105477 3.425240 0.491516 H -1.772486 4.278030 0.207068 H -2.641949 -0.579787 0.005026 H -4.508517 0.974389 0.357534 O 0.270639 2.874364 -0.362550 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.168388 -1.809501 -0.556584 1 C 6.0000 0 12.011 0.022922 0.231412 -0.551684 2 C 6.0000 0 12.011 2.417575 1.347120 -0.231702 3 C 6.0000 0 12.011 -2.121230 1.773517 -0.224218 4 C 6.0000 0 12.011 2.589346 4.008771 -0.106093 5 C 6.0000 0 12.011 4.796476 5.265782 0.381675 6 C 6.0000 0 12.011 7.056237 3.921204 0.664893 7 C 6.0000 0 12.011 6.986806 1.306731 0.469729 8 C 6.0000 0 12.011 4.729363 0.045181 0.053787 9 C 6.0000 0 12.011 -4.631751 0.923289 0.088261 10 C 6.0000 0 12.011 -6.618360 2.584541 0.473405 11 C 6.0000 0 12.011 -6.211224 5.171222 0.612876 12 C 6.0000 0 12.011 -3.741244 6.071703 0.326473 13 C 6.0000 0 12.011 -1.800525 4.422025 -0.122564 14 H 1.0000 0 1.008 4.780169 7.314837 0.478887 15 H 1.0000 0 1.008 8.811369 4.913261 1.016107 16 H 1.0000 0 1.008 8.720466 0.225715 0.655781 17 H 1.0000 0 1.008 4.714308 -2.003589 -0.068932 18 H 1.0000 0 1.008 -7.758228 6.472766 0.928831 19 H 1.0000 0 1.008 -3.349512 8.084304 0.391302 20 H 1.0000 0 1.008 -4.992560 -1.095639 0.009497 21 H 1.0000 0 1.008 -8.519863 1.841328 0.675641 22 O 8.0000 0 15.999 0.511434 5.431761 -0.685120 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084741920772 0.00000000 0.00000000 C 2 1 0 1.408203768503 120.11263732 0.00000000 C 2 1 3 1.408318464179 120.13373158 196.00911626 C 3 2 1 1.412979562339 118.78172322 183.15371469 C 5 3 2 1.368659567506 123.24583024 175.16272615 C 6 5 3 1.399533474336 120.14927664 3.09965057 C 7 6 5 1.387855464590 118.43887588 359.22637952 C 8 7 6 1.386056619861 120.98215591 358.74803492 C 4 2 1 1.412342434419 125.99116526 359.22908045 C 10 4 2 1.385465159765 121.92673304 178.06991795 C 11 10 4 1.387628337971 121.05919034 358.85347213 C 12 11 10 1.399440583498 118.36841915 0.70223273 C 13 12 11 1.368663575942 120.16160435 1.10086020 H 6 5 3 1.085566864242 119.18305370 180.95438453 H 7 6 5 1.082942355969 120.31309177 178.85202981 H 8 7 6 1.085624471261 119.74655420 179.12146378 H 9 8 7 1.086135140307 119.77424995 180.77866071 H 12 11 10 1.082819345638 121.21654929 180.50010095 H 13 12 11 1.085551283710 120.59688673 178.94616030 H 10 4 2 1.086097833715 118.30941197 357.70556714 H 11 10 4 1.085649057317 119.20377238 179.09656118 O 5 3 2 1.367479064474 119.11990661 349.96067786 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049865156242 0.00000000 0.00000000 C 2 1 0 2.661119463227 120.11263732 0.00000000 C 2 1 3 2.661336206642 120.13373158 196.00911626 C 3 2 1 2.670144405649 118.78172322 183.15371469 C 5 3 2 2.586391753157 123.24583024 175.16272615 C 6 5 3 2.644734981750 120.14927664 3.09965057 C 7 6 5 2.622666741540 118.43887588 359.22637952 C 8 7 6 2.619267417647 120.98215591 358.74803492 C 4 2 1 2.668940408368 125.99116526 359.22908045 C 10 4 2 2.618149720046 121.92673304 178.06991795 C 11 10 4 2.622237534433 121.05919034 358.85347213 C 12 11 10 2.644559443507 118.36841915 0.70223273 C 13 12 11 2.586399328004 120.16160435 1.10086020 H 6 5 3 2.051424073478 119.18305370 180.95438453 H 7 6 5 2.046464471604 120.31309177 178.85202981 H 8 7 6 2.051532934966 119.74655420 179.12146378 H 9 8 7 2.052497959609 119.77424995 180.77866071 H 12 11 10 2.046232015767 121.21654929 180.50010095 H 13 12 11 2.051394630538 120.59688673 178.94616030 H 10 4 2 2.052427460367 118.30941197 357.70556714 H 11 10 4 2.051579395878 119.20377238 179.09656118 O 5 3 2 2.584160925726 119.11990661 349.96067786 ************************************************************ * 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 ... 6.597e-06 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.024 sec Total time needed ... 0.063 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27675 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27675 Total number of batches ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 1203 Average number of shells per batch ... 124.77 (65.67%) Average number of basis functions per batch ... 335.16 (68.68%) Average number of large shells per batch ... 95.60 (76.62%) Average number of large basis fcns per batch ... 251.25 (74.96%) Maximum spatial batch extension ... 7.58, 14.96, 20.57 au Average spatial batch extension ... 0.31, 0.36, 0.54 au Time for grid setup = 0.135 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10158 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10158 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 442 Average number of shells per batch ... 129.17 (67.99%) Average number of basis functions per batch ... 349.78 (71.68%) Average number of large shells per batch ... 100.17 (77.55%) Average number of large basis fcns per batch ... 265.83 (76.00%) Maximum spatial batch extension ... 7.22, 13.34, 25.07 au Average spatial batch extension ... 0.39, 0.53, 0.89 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12740 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12740 Total number of batches ... 210 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 129.79 (68.31%) Average number of basis functions per batch ... 351.21 (71.97%) Average number of large shells per batch ... 100.50 (77.44%) Average number of large basis fcns per batch ... 266.14 (75.78%) Maximum spatial batch extension ... 7.22, 14.68, 27.39 au Average spatial batch extension ... 0.38, 0.51, 0.88 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24222 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24222 Total number of batches ... 389 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 124.58 (65.57%) Average number of basis functions per batch ... 334.78 (68.60%) Average number of large shells per batch ... 96.38 (77.36%) Average number of large basis fcns per batch ... 253.94 (75.85%) Maximum spatial batch extension ... 7.92, 14.17, 19.93 au Average spatial batch extension ... 0.31, 0.38, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.450 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 715 GEPOL Volume ... 1453.5821 GEPOL Surface-area ... 760.0894 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 -575.0894773365 0.000000000000 0.01649373 0.00021552 0.0079727 0.013713923 1 -575.0911804869 -0.001703150446 0.00205333 0.00005631 0.0072857 0.012257684 2 -575.0936046252 -0.002424138226 0.00619916 0.00011168 0.0054436 0.010094870 3 -575.0966353806 -0.003030755459 0.01068908 0.00017437 0.0032747 0.006093903 *** 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 -575.09837731 -0.0017419336 0.000210 0.000210 0.002310 0.000029 *** Restarting incremental Fock matrix formation *** 5 -575.09837866 -0.0000013476 0.000078 0.000484 0.005312 0.000059 6 -575.09837824 0.0000004251 0.000162 0.000350 0.000432 0.000006 7 -575.09837890 -0.0000006681 0.000028 0.000081 0.000233 0.000003 8 -575.09837890 0.0000000000 0.000024 0.000052 0.000530 0.000006 9 -575.09837894 -0.0000000321 0.000005 0.000021 0.000441 0.000005 10 -575.09837892 0.0000000124 0.000008 0.000013 0.000078 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105194 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105194 Total number of batches ... 1656 Average number of points per batch ... 63 Average number of grid points per atom ... 4574 Average number of shells per batch ... 115.41 (60.74%) Average number of basis functions per batch ... 306.82 (62.87%) Average number of large shells per batch ... 86.74 (75.16%) Average number of large basis fcns per batch ... 225.17 (73.39%) Maximum spatial batch extension ... 9.52, 14.08, 22.26 au Average spatial batch extension ... 0.22, 0.24, 0.31 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001834340 Integrated number of electrons ... 95.999782863 Previous integrated no of electrons ... 96.022587592 Old exchange energy = -9.189973581 Eh New exchange energy = -9.189892413 Eh Exchange energy change after final integration = 0.000081169 Eh Total energy after final integration = -575.096463429 Eh Final COS-X integration done in = 9.906 sec Total Energy : -575.09646343 Eh -15649.17036 eV Last Energy change ... -1.2480e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 1 min 21 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.096463428605 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000017715 0.000031844 0.000004915 2 C : -0.000084291 -0.000889642 0.000425316 3 C : -0.003773505 0.003657711 -0.001054968 4 C : 0.004414123 0.003040874 -0.001109189 5 C : -0.006325506 0.001924801 0.001474522 6 C : -0.003893975 -0.000606930 -0.000443648 7 C : -0.001105838 0.002572959 0.000230391 8 C : -0.001296883 -0.002407965 -0.000424315 9 C : 0.001542310 -0.000530689 0.000169286 10 C : -0.001682866 -0.000190872 0.000196522 11 C : 0.000876715 -0.002571539 -0.000324945 12 C : 0.001393891 0.002369835 0.000198002 13 C : 0.003721451 -0.001331557 -0.000369479 14 C : 0.006418171 0.000529688 0.001459267 15 H : 0.000854753 0.000126183 0.000467679 16 H : -0.000152829 0.000060282 0.000096950 17 H : 0.000055267 0.000166457 -0.000021165 18 H : -0.000136996 0.000143302 -0.000090191 19 H : 0.000167528 0.000041815 0.000062637 20 H : -0.000796366 0.000296231 0.000450445 21 H : 0.000182152 0.000087001 -0.000090783 22 H : -0.000028901 0.000144826 0.000002447 23 O : -0.000877392 -0.006272638 -0.000490199 Difference to translation invariance: : -0.0005467006 0.0003919762 0.0008194941 Norm of the cartesian gradient ... 0.0161046012 RMS gradient ... 0.0019387661 MAX gradient ... 0.0064181714 ------- TIMINGS ------- Total SCF gradient time ... 18.606 sec One electron gradient .... 0.196 sec ( 1.1%) Prescreening matrices .... 0.212 sec ( 1.1%) RI-J Coulomb gradient .... 1.689 sec ( 9.1%) COSX gradient .... 10.090 sec ( 54.2%) XC gradient .... 4.341 sec ( 23.3%) CPCM gradient .... 1.345 sec ( 7.2%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.1%) Potential .... 1.328 sec ( 7.1%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.096463429 Eh Current gradient norm .... 0.016104601 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 .... 0.993190589 Lowest eigenvalues of augmented Hessian: -0.001061899 0.019409742 0.020821297 0.022756357 0.022964366 Length of the computed step .... 0.117299613 The final length of the internal step .... 0.117299613 Converting the step to cartesian space: Initial RMS(Int)= 0.0104915964 Transforming coordinates: Iter 0: RMS(Cart)= 0.0351293285 RMS(Int)= 0.0104847120 Iter 1: RMS(Cart)= 0.0006029378 RMS(Int)= 0.0001767596 Iter 2: RMS(Cart)= 0.0000140290 RMS(Int)= 0.0000055075 Iter 3: RMS(Cart)= 0.0000005531 RMS(Int)= 0.0000001661 Iter 4: RMS(Cart)= 0.0000000152 RMS(Int)= 0.0000000053 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0026450389 0.0000050000 NO RMS gradient 0.0016975360 0.0001000000 NO MAX gradient 0.0102883293 0.0003000000 NO RMS step 0.0104915964 0.0020000000 NO MAX step 0.0491648138 0.0040000000 NO ........................................................ Max(Bonds) 0.0128 Max(Angles) 0.75 Max(Dihed) 2.82 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0847 0.000004 0.0000 1.0848 2. B(C 2,C 1) 1.4082 -0.003506 0.0017 1.4099 3. B(C 3,C 1) 1.4083 -0.003453 0.0017 1.4100 4. B(C 4,C 2) 1.4130 -0.001887 0.0016 1.4146 5. B(C 5,C 4) 1.3687 -0.003385 0.0021 1.3708 6. B(C 6,C 5) 1.3995 -0.001348 0.0006 1.4001 7. B(C 7,C 6) 1.3879 0.001816 -0.0013 1.3865 8. B(C 8,C 7) 1.3861 -0.001391 0.0005 1.3866 9. B(C 8,C 2) 1.4121 0.000549 -0.0004 1.4117 10. B(C 9,C 3) 1.4123 0.000454 -0.0003 1.4120 11. B(C 10,C 9) 1.3855 -0.001367 0.0005 1.3860 12. B(C 11,C 10) 1.3876 0.001836 -0.0013 1.3863 13. B(C 12,C 11) 1.3994 -0.001408 0.0007 1.4001 14. B(C 13,C 12) 1.3687 -0.003518 0.0022 1.3708 15. B(C 13,C 3) 1.4128 -0.002094 0.0017 1.4145 16. B(H 14,C 5) 1.0856 0.000120 -0.0001 1.0855 17. B(H 15,C 6) 1.0829 -0.000081 0.0000 1.0830 18. B(H 16,C 7) 1.0856 -0.000016 -0.0000 1.0856 19. B(H 17,C 8) 1.0861 -0.000114 0.0001 1.0862 20. B(H 18,C 11) 1.0828 -0.000124 0.0001 1.0829 21. B(H 19,C 12) 1.0856 0.000144 -0.0001 1.0855 22. B(H 20,C 9) 1.0861 -0.000103 0.0001 1.0862 23. B(H 21,C 10) 1.0856 -0.000048 0.0000 1.0857 24. B(O 22,C 13) 1.3678 -0.010288 0.0128 1.3806 25. B(O 22,C 4) 1.3675 -0.010019 0.0125 1.3800 26. A(H 0,C 1,C 3) 120.13 0.001985 -0.21 119.92 27. A(H 0,C 1,C 2) 120.11 0.001977 -0.21 119.90 28. A(C 2,C 1,C 3) 117.86 -0.004167 0.70 118.56 29. A(C 1,C 2,C 8) 126.01 -0.000618 -0.12 125.89 30. A(C 4,C 2,C 8) 115.19 0.000201 -0.00 115.18 31. A(C 1,C 2,C 4) 118.78 0.000413 0.15 118.93 32. A(C 1,C 3,C 9) 125.99 -0.000617 -0.12 125.88 33. A(C 1,C 3,C 13) 118.86 0.000519 0.13 118.99 34. A(C 9,C 3,C 13) 115.12 0.000093 0.01 115.13 35. A(C 5,C 4,O 22) 117.44 -0.003246 0.15 117.59 36. A(C 2,C 4,O 22) 119.12 0.002049 0.06 119.18 37. A(C 2,C 4,C 5) 123.25 0.001174 -0.17 123.08 38. A(C 4,C 5,C 6) 120.15 -0.000217 0.10 120.25 39. A(C 4,C 5,H 14) 119.18 0.001058 -0.16 119.03 40. A(C 6,C 5,H 14) 120.63 -0.000840 0.06 120.69 41. A(C 5,C 6,C 7) 118.44 0.000072 -0.02 118.42 42. A(C 7,C 6,H 15) 121.25 0.000078 -0.00 121.25 43. A(C 5,C 6,H 15) 120.31 -0.000151 0.02 120.34 44. A(C 6,C 7,H 16) 119.75 0.000020 0.02 119.77 45. A(C 6,C 7,C 8) 120.98 -0.000389 0.00 120.98 46. A(C 8,C 7,H 16) 119.27 0.000369 -0.02 119.25 47. A(C 7,C 8,H 17) 119.77 0.000543 -0.07 119.71 48. A(C 2,C 8,H 17) 118.31 0.000298 -0.04 118.27 49. A(C 2,C 8,C 7) 121.91 -0.000842 0.11 122.02 50. A(C 3,C 9,C 10) 121.93 -0.000842 0.10 122.03 51. A(C 10,C 9,H 20) 119.76 0.000614 -0.07 119.69 52. A(C 3,C 9,H 20) 118.31 0.000228 -0.03 118.28 53. A(C 9,C 10,C 11) 121.06 -0.000337 -0.01 121.05 54. A(C 11,C 10,H 21) 119.74 0.000026 0.02 119.76 55. A(C 9,C 10,H 21) 119.20 0.000311 -0.01 119.19 56. A(C 10,C 11,C 12) 118.37 -0.000041 -0.01 118.36 57. A(C 12,C 11,H 18) 120.41 -0.000148 0.02 120.44 58. A(C 10,C 11,H 18) 121.22 0.000189 -0.01 121.20 59. A(C 13,C 12,H 19) 119.21 0.000989 -0.15 119.06 60. A(C 11,C 12,H 19) 120.60 -0.000747 0.05 120.64 61. A(C 11,C 12,C 13) 120.16 -0.000241 0.10 120.26 62. A(C 12,C 13,O 22) 117.37 -0.003471 0.17 117.55 63. A(C 3,C 13,O 22) 119.12 0.002081 0.04 119.17 64. A(C 3,C 13,C 12) 123.31 0.001369 -0.19 123.13 65. A(C 4,O 22,C 13) 117.09 -0.001884 0.75 117.84 66. D(C 4,C 2,C 1,C 3) -12.50 -0.000272 0.46 -12.04 67. D(C 8,C 2,C 1,H 0) 1.28 0.000072 0.10 1.38 68. D(C 4,C 2,C 1,H 0) -176.85 0.000262 -0.51 -177.36 69. D(C 8,C 2,C 1,C 3) 165.63 -0.000462 1.07 166.70 70. D(C 13,C 3,C 1,H 0) 177.44 -0.000250 0.49 177.92 71. D(C 9,C 3,C 1,C 2) -165.12 0.000477 -1.12 -166.23 72. D(C 9,C 3,C 1,H 0) -0.77 -0.000058 -0.15 -0.92 73. D(C 13,C 3,C 1,C 2) 13.09 0.000285 -0.48 12.61 74. D(O 22,C 4,C 2,C 8) 171.64 -0.000520 0.68 172.32 75. D(O 22,C 4,C 2,C 1) -10.04 -0.000706 1.25 -8.79 76. D(C 5,C 4,C 2,C 1) 175.16 -0.000229 0.85 176.02 77. D(C 5,C 4,C 2,C 8) -3.16 -0.000044 0.28 -2.88 78. D(C 6,C 5,C 4,O 22) -171.78 0.000185 -0.51 -172.29 79. D(C 6,C 5,C 4,C 2) 3.10 -0.000031 -0.09 3.01 80. D(H 14,C 5,C 4,C 2) -179.05 0.000014 -0.07 -179.12 81. D(H 14,C 5,C 4,O 22) 6.07 0.000230 -0.49 5.58 82. D(H 15,C 6,C 5,H 14) 1.03 -0.000039 -0.03 1.00 83. D(H 15,C 6,C 5,C 4) 178.85 0.000048 -0.02 178.84 84. D(C 7,C 6,C 5,H 14) -178.60 0.000017 -0.19 -178.79 85. D(C 7,C 6,C 5,C 4) -0.77 0.000104 -0.18 -0.95 86. D(H 16,C 7,C 6,H 15) -0.50 0.000010 -0.07 -0.57 87. D(H 16,C 7,C 6,C 5) 179.12 -0.000048 0.09 179.21 88. D(C 8,C 7,C 6,H 15) 179.13 -0.000024 0.08 179.21 89. D(C 8,C 7,C 6,C 5) -1.25 -0.000082 0.24 -1.01 90. D(C 2,C 8,C 7,H 16) -179.29 -0.000021 0.10 -179.19 91. D(C 2,C 8,C 7,C 6) 1.08 0.000014 -0.05 1.03 92. D(H 17,C 8,C 2,C 4) -178.65 -0.000049 0.03 -178.62 93. D(H 17,C 8,C 2,C 1) 3.17 0.000131 -0.57 2.60 94. D(C 7,C 8,C 2,C 4) 1.05 -0.000002 -0.21 0.84 95. D(H 17,C 8,C 7,C 6) -179.22 0.000060 -0.29 -179.51 96. D(C 7,C 8,C 2,C 1) -177.13 0.000177 -0.81 -177.94 97. D(H 17,C 8,C 7,H 16) 0.41 0.000025 -0.14 0.27 98. D(H 20,C 9,C 3,C 13) 179.44 0.000059 -0.06 179.38 99. D(H 20,C 9,C 3,C 1) -2.29 -0.000120 0.56 -1.74 100. D(C 10,C 9,C 3,C 13) -0.20 0.000011 0.19 -0.01 101. D(C 10,C 9,C 3,C 1) 178.07 -0.000167 0.80 178.87 102. D(H 21,C 10,C 9,H 20) -0.53 -0.000025 0.14 -0.39 103. D(H 21,C 10,C 9,C 3) 179.10 0.000022 -0.11 178.99 104. D(C 11,C 10,C 9,H 20) 179.22 -0.000047 0.27 179.49 105. D(C 11,C 10,C 9,C 3) -1.15 -0.000001 0.02 -1.12 106. D(H 18,C 11,C 10,H 21) 0.26 -0.000023 0.09 0.35 107. D(H 18,C 11,C 10,C 9) -179.50 -0.000001 -0.04 -179.54 108. D(C 12,C 11,C 10,H 21) -179.54 0.000027 -0.06 -179.60 109. D(C 12,C 11,C 10,C 9) 0.70 0.000049 -0.19 0.52 110. D(H 19,C 12,C 11,H 18) -0.85 0.000050 0.01 -0.84 111. D(H 19,C 12,C 11,C 10) 178.95 0.000002 0.16 179.11 112. D(C 13,C 12,C 11,H 18) -178.70 -0.000026 -0.01 -178.71 113. D(C 13,C 12,C 11,C 10) 1.10 -0.000075 0.13 1.23 114. D(O 22,C 13,C 12,H 19) -5.52 -0.000201 0.44 -5.08 115. D(C 3,C 13,C 12,H 19) 179.55 -0.000007 0.06 179.61 116. D(C 3,C 13,C 12,C 11) -2.57 0.000032 0.09 -2.48 117. D(O 22,C 13,C 3,C 9) -172.77 0.000477 -0.61 -173.39 118. D(O 22,C 13,C 3,C 1) 8.83 0.000662 -1.20 7.63 119. D(O 22,C 13,C 12,C 11) 172.35 -0.000163 0.47 172.83 120. D(C 12,C 13,C 3,C 9) 2.07 0.000012 -0.25 1.82 121. D(C 12,C 13,C 3,C 1) -176.33 0.000197 -0.83 -177.17 122. D(C 4,O 22,C 13,C 12) 153.30 -0.001460 2.43 155.73 123. D(C 4,O 22,C 13,C 3) -31.56 -0.001668 2.79 -28.77 124. D(C 13,O 22,C 4,C 5) -152.72 0.001451 -2.42 -155.14 125. D(C 13,O 22,C 4,C 2) 32.18 0.001689 -2.82 29.36 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.088008 -0.944904 -0.274907 C 0.013238 0.135073 -0.264188 C 1.285632 0.720342 -0.100383 C -1.127478 0.946991 -0.096499 C 1.386040 2.129631 -0.032794 C 2.566021 2.785393 0.204771 C 3.759808 2.064891 0.332085 C 3.710322 0.682789 0.231968 C 2.506610 0.024166 0.031864 C -2.455357 0.489506 0.049110 C -3.517032 1.361347 0.233029 C -3.313635 2.730838 0.305089 C -2.006880 3.216794 0.176285 C -0.966497 2.351118 -0.041124 H 2.564880 3.869635 0.257218 H 4.695828 2.582694 0.501007 H 4.624656 0.103341 0.314476 H 2.490776 -1.059842 -0.035367 H -4.140454 3.413617 0.456121 H -1.806944 4.283091 0.212281 H -2.639076 -0.580072 0.004287 H -4.521890 0.960336 0.323422 O 0.272823 2.895854 -0.311071 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.166312 -1.785610 -0.519498 1 C 6.0000 0 12.011 0.025016 0.255251 -0.499242 2 C 6.0000 0 12.011 2.429492 1.361249 -0.189697 3 C 6.0000 0 12.011 -2.130624 1.789554 -0.182356 4 C 6.0000 0 12.011 2.619235 4.024419 -0.061972 5 C 6.0000 0 12.011 4.849076 5.263630 0.386961 6 C 6.0000 0 12.011 7.105007 3.902078 0.627550 7 C 6.0000 0 12.011 7.011492 1.290285 0.438356 8 C 6.0000 0 12.011 4.736806 0.045667 0.060214 9 C 6.0000 0 12.011 -4.639953 0.925032 0.092804 10 C 6.0000 0 12.011 -6.646228 2.572574 0.440362 11 C 6.0000 0 12.011 -6.261864 5.160536 0.576534 12 C 6.0000 0 12.011 -3.792453 6.078860 0.333130 13 C 6.0000 0 12.011 -1.826415 4.442970 -0.077713 14 H 1.0000 0 1.008 4.846920 7.312550 0.486071 15 H 1.0000 0 1.008 8.873829 4.880584 0.946767 16 H 1.0000 0 1.008 8.739334 0.195287 0.594274 17 H 1.0000 0 1.008 4.706885 -2.002812 -0.066834 18 H 1.0000 0 1.008 -7.824324 6.450801 0.861943 19 H 1.0000 0 1.008 -3.414630 8.093870 0.401153 20 H 1.0000 0 1.008 -4.987132 -1.096177 0.008100 21 H 1.0000 0 1.008 -8.545135 1.814772 0.611179 22 O 8.0000 0 15.999 0.515561 5.472371 -0.587839 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084765256878 0.00000000 0.00000000 C 2 1 0 1.410091678737 119.90697849 0.00000000 C 2 1 3 1.410163952372 119.92688188 194.93123654 C 3 2 1 1.414477285114 118.89066251 182.64897761 C 5 3 2 1.370699211448 123.09645871 175.97642724 C 6 5 3 1.400164506973 120.23507630 3.00947289 C 7 6 5 1.386606084203 118.41919448 359.05233402 C 8 7 6 1.386632202266 120.98660087 358.98625673 C 4 2 1 1.412005270369 125.90528323 359.08508463 C 10 4 2 1.386032916852 122.02087200 178.85157871 C 11 10 4 1.386386479667 121.05585867 358.87756716 C 12 11 10 1.400126719839 118.35902954 0.52058845 C 13 12 11 1.370786951082 120.24886877 1.23050449 H 6 5 3 1.085509773800 119.03372718 180.87287493 H 7 6 5 1.082953858885 120.33566730 178.83280165 H 8 7 6 1.085621743756 119.76662054 179.21077260 H 9 8 7 1.086206672625 119.70965884 180.50032877 H 12 11 10 1.082878701407 121.20278596 180.46175277 H 13 12 11 1.085476490934 120.65084663 179.09435146 H 10 4 2 1.086166953220 118.28513583 358.25326963 H 11 10 4 1.085689303866 119.18724385 178.99384620 O 5 3 2 1.379777823128 119.10277859 351.17501806 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049909255093 0.00000000 0.00000000 C 2 1 0 2.664687096535 119.90697849 0.00000000 C 2 1 3 2.664823673911 119.92688188 194.93123654 C 3 2 1 2.672974691518 118.89066251 182.64897761 C 5 3 2 2.590246121618 123.09645871 175.97642724 C 6 5 3 2.645927460615 120.23507630 3.00947289 C 7 6 5 2.620305754772 118.41919448 359.05233402 C 8 7 6 2.620355110759 120.98660087 358.98625673 C 4 2 1 2.668303260650 125.90528323 359.08508463 C 10 4 2 2.619222625450 122.02087200 178.85157871 C 11 10 4 2.619890762342 121.05585867 358.87756716 C 12 11 10 2.645856053281 118.35902954 0.52058845 C 13 12 11 2.590411925498 120.24886877 1.23050449 H 6 5 3 2.051316188177 119.03372718 180.87287493 H 7 6 5 2.046486208967 120.33566730 178.83280165 H 8 7 6 2.051527780729 119.76662054 179.21077260 H 9 8 7 2.052633136099 119.70965884 180.50032877 H 12 11 10 2.046344181915 121.20278596 180.46175277 H 13 12 11 2.051253292676 120.65084663 179.09435146 H 10 4 2 2.052558077302 118.28513583 358.25326963 H 11 10 4 2.051655450835 119.18724385 178.99384620 O 5 3 2 2.607402211370 119.10277859 351.17501806 ************************************************************ * 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 ... 6.589e-06 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.024 sec Total time needed ... 0.063 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27688 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27688 Total number of batches ... 446 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 124.70 (65.63%) Average number of basis functions per batch ... 335.82 (68.82%) Average number of large shells per batch ... 95.98 (76.97%) Average number of large basis fcns per batch ... 252.51 (75.19%) Maximum spatial batch extension ... 7.61, 14.95, 20.71 au Average spatial batch extension ... 0.31, 0.36, 0.54 au Time for grid setup = 0.120 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10169 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10169 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 442 Average number of shells per batch ... 128.91 (67.85%) Average number of basis functions per batch ... 348.48 (71.41%) Average number of large shells per batch ... 100.52 (77.98%) Average number of large basis fcns per batch ... 266.96 (76.61%) Maximum spatial batch extension ... 7.26, 13.36, 30.11 au Average spatial batch extension ... 0.39, 0.48, 0.83 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12745 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12745 Total number of batches ... 211 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 128.86 (67.82%) Average number of basis functions per batch ... 348.79 (71.47%) Average number of large shells per batch ... 99.36 (77.11%) Average number of large basis fcns per batch ... 262.71 (75.32%) Maximum spatial batch extension ... 7.26, 14.69, 19.56 au Average spatial batch extension ... 0.36, 0.50, 0.77 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24235 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24235 Total number of batches ... 388 Average number of points per batch ... 62 Average number of grid points per atom ... 1054 Average number of shells per batch ... 124.64 (65.60%) Average number of basis functions per batch ... 335.52 (68.75%) Average number of large shells per batch ... 96.38 (77.33%) Average number of large basis fcns per batch ... 253.86 (75.66%) Maximum spatial batch extension ... 7.61, 14.17, 20.03 au Average spatial batch extension ... 0.32, 0.38, 0.59 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.432 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 716 GEPOL Volume ... 1456.5563 GEPOL Surface-area ... 761.6054 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 -575.0972083226 0.000000000000 0.00155881 0.00002290 0.0036575 0.005680679 1 -575.0975332618 -0.000324939202 0.00334900 0.00004436 0.0033128 0.005121478 2 -575.0980485129 -0.000515251157 0.00430789 0.00006851 0.0026933 0.004137430 3 -575.0986568902 -0.000608377309 0.00692374 0.00010260 0.0016261 0.002490455 *** 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 -575.09900225 -0.0003453586 0.000058 0.000058 0.000325 0.000005 *** Restarting incremental Fock matrix formation *** 5 -575.09900245 -0.0000001995 0.000012 0.000078 0.000053 0.000001 6 -575.09900245 -0.0000000046 0.000024 0.000058 0.000064 0.000001 7 -575.09900247 -0.0000000213 0.000004 0.000014 0.000042 0.000001 8 -575.09900246 0.0000000099 0.000004 0.000008 0.000021 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105192 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105192 Total number of batches ... 1654 Average number of points per batch ... 63 Average number of grid points per atom ... 4574 Average number of shells per batch ... 115.34 (60.70%) Average number of basis functions per batch ... 306.38 (62.78%) Average number of large shells per batch ... 86.58 (75.07%) Average number of large basis fcns per batch ... 224.57 (73.30%) Maximum spatial batch extension ... 9.51, 14.25, 22.72 au Average spatial batch extension ... 0.22, 0.25, 0.31 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001805942 Integrated number of electrons ... 95.999786898 Previous integrated no of electrons ... 96.022516783 Old exchange energy = -9.187430761 Eh New exchange energy = -9.187352760 Eh Exchange energy change after final integration = 0.000078001 Eh Total energy after final integration = -575.097118514 Eh Final COS-X integration done in = 9.840 sec Total Energy : -575.09711851 Eh -15649.18818 eV Last Energy change ... 6.8296e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 1 min 8 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097118513988 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000015302 0.000091201 -0.000041934 2 C : -0.000161954 -0.001472434 -0.000542843 3 C : -0.001410487 0.001985390 -0.000098614 4 C : 0.001760495 0.001794341 -0.000103642 5 C : 0.000061958 -0.000085362 0.001822280 6 C : -0.001025604 -0.000782923 0.000299187 7 C : -0.000442930 0.001861737 0.000103138 8 C : -0.000913638 -0.001486162 -0.000217808 9 C : 0.001033253 -0.000368530 0.000155437 10 C : -0.001209738 -0.000128678 0.000160039 11 C : 0.000597485 -0.001584447 -0.000104880 12 C : 0.000683418 0.001733082 0.000088919 13 C : 0.000810275 -0.000944370 0.000361101 14 C : -0.000155010 -0.000293438 0.001764179 15 H : 0.000616820 0.000018176 0.000349109 16 H : -0.000028401 -0.000065901 0.000080641 17 H : 0.000081400 0.000159042 -0.000042071 18 H : -0.000089802 0.000100819 -0.000166652 19 H : -0.000010881 -0.000037700 0.000074305 20 H : -0.000585948 0.000132400 0.000334365 21 H : 0.000093504 0.000068528 -0.000142334 22 H : -0.000073831 0.000153216 -0.000020668 23 O : -0.000295571 -0.000475160 -0.003326973 Difference to translation invariance: : -0.0006804881 0.0003728271 0.0007842773 Norm of the cartesian gradient ... 0.0072890368 RMS gradient ... 0.0008774969 MAX gradient ... 0.0033269733 ------- TIMINGS ------- Total SCF gradient time ... 18.283 sec One electron gradient .... 0.197 sec ( 1.1%) Prescreening matrices .... 0.210 sec ( 1.2%) RI-J Coulomb gradient .... 1.683 sec ( 9.2%) COSX gradient .... 9.960 sec ( 54.5%) XC gradient .... 4.324 sec ( 23.7%) CPCM gradient .... 1.340 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.1%) Potential .... 1.323 sec ( 7.2%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097118514 Eh Current gradient norm .... 0.007289037 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 .... 0.983054761 Lowest eigenvalues of augmented Hessian: -0.000508545 0.013125040 0.020818587 0.022756173 0.022968681 Length of the computed step .... 0.186471939 The final length of the internal step .... 0.186471939 Converting the step to cartesian space: Initial RMS(Int)= 0.0166785573 Transforming coordinates: Iter 0: RMS(Cart)= 0.0442172489 RMS(Int)= 0.0168489502 Iter 1: RMS(Cart)= 0.0017371720 RMS(Int)= 0.0004516470 Iter 2: RMS(Cart)= 0.0000532641 RMS(Int)= 0.0000276629 Iter 3: RMS(Cart)= 0.0000053088 RMS(Int)= 0.0000014167 Iter 4: RMS(Cart)= 0.0000001588 RMS(Int)= 0.0000000858 Iter 5: RMS(Cart)= 0.0000000169 RMS(Int)= 0.0000000047 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006550854 0.0000050000 NO RMS gradient 0.0004227235 0.0001000000 NO MAX gradient 0.0013723015 0.0003000000 NO RMS step 0.0166785573 0.0020000000 NO MAX step 0.0821419791 0.0040000000 NO ........................................................ Max(Bonds) 0.0022 Max(Angles) 1.38 Max(Dihed) 4.71 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0848 -0.000059 0.0000 1.0848 2. B(C 2,C 1) 1.4101 -0.000538 0.0008 1.4109 3. B(C 3,C 1) 1.4102 -0.000525 0.0008 1.4109 4. B(C 4,C 2) 1.4145 -0.000466 0.0011 1.4156 5. B(C 5,C 4) 1.3707 -0.000662 0.0013 1.3720 6. B(C 6,C 5) 1.4002 -0.000802 0.0013 1.4015 7. B(C 7,C 6) 1.3866 0.001031 -0.0022 1.3844 8. B(C 8,C 7) 1.3866 -0.000791 0.0012 1.3878 9. B(C 8,C 2) 1.4117 0.000564 -0.0009 1.4108 10. B(C 9,C 3) 1.4120 0.000553 -0.0009 1.4111 11. B(C 10,C 9) 1.3860 -0.000769 0.0011 1.3871 12. B(C 11,C 10) 1.3864 0.001028 -0.0022 1.3842 13. B(C 12,C 11) 1.4001 -0.000865 0.0014 1.4016 14. B(C 13,C 12) 1.3708 -0.000779 0.0015 1.3723 15. B(C 13,C 3) 1.4144 -0.000649 0.0014 1.4158 16. B(H 14,C 5) 1.0855 0.000016 -0.0001 1.0854 17. B(H 15,C 6) 1.0830 -0.000031 0.0000 1.0830 18. B(H 16,C 7) 1.0856 0.000012 -0.0000 1.0856 19. B(H 17,C 8) 1.0862 -0.000070 0.0001 1.0863 20. B(H 18,C 11) 1.0829 -0.000043 0.0001 1.0830 21. B(H 19,C 12) 1.0855 0.000024 -0.0002 1.0853 22. B(H 20,C 9) 1.0862 -0.000067 0.0001 1.0863 23. B(H 21,C 10) 1.0857 -0.000017 0.0000 1.0857 24. B(O 22,C 13) 1.3804 -0.000707 0.0021 1.3825 25. B(O 22,C 4) 1.3798 -0.000502 0.0016 1.3814 26. A(H 0,C 1,C 3) 119.93 0.000629 -0.11 119.82 27. A(H 0,C 1,C 2) 119.91 0.000610 -0.11 119.80 28. A(C 2,C 1,C 3) 118.50 -0.001372 0.69 119.19 29. A(C 1,C 2,C 8) 125.92 -0.000777 0.03 125.95 30. A(C 4,C 2,C 8) 115.18 0.000077 -0.06 115.12 31. A(C 1,C 2,C 4) 118.89 0.000699 0.05 118.94 32. A(C 1,C 3,C 9) 125.91 -0.000715 0.02 125.93 33. A(C 1,C 3,C 13) 118.96 0.000717 0.03 118.99 34. A(C 9,C 3,C 13) 115.13 -0.000002 -0.05 115.08 35. A(C 5,C 4,O 22) 117.63 -0.000246 -0.30 117.33 36. A(C 2,C 4,O 22) 119.10 0.000096 0.39 119.49 37. A(C 2,C 4,C 5) 123.10 0.000135 -0.03 123.06 38. A(C 4,C 5,C 6) 120.24 0.000150 0.01 120.25 39. A(C 4,C 5,H 14) 119.03 0.000618 -0.22 118.82 40. A(C 6,C 5,H 14) 120.70 -0.000769 0.21 120.91 41. A(C 5,C 6,C 7) 118.42 -0.000051 0.00 118.42 42. A(C 7,C 6,H 15) 121.24 -0.000037 0.02 121.27 43. A(C 5,C 6,H 15) 120.34 0.000088 -0.02 120.32 44. A(C 6,C 7,H 16) 119.77 -0.000147 0.05 119.82 45. A(C 6,C 7,C 8) 120.99 -0.000076 -0.01 120.98 46. A(C 8,C 7,H 16) 119.25 0.000223 -0.05 119.20 47. A(C 7,C 8,H 17) 119.71 0.000198 -0.08 119.63 48. A(C 2,C 8,H 17) 118.28 0.000042 -0.05 118.23 49. A(C 2,C 8,C 7) 122.01 -0.000240 0.12 122.13 50. A(C 3,C 9,C 10) 122.02 -0.000240 0.12 122.14 51. A(C 10,C 9,H 20) 119.69 0.000245 -0.09 119.60 52. A(C 3,C 9,H 20) 118.29 -0.000004 -0.03 118.25 53. A(C 9,C 10,C 11) 121.06 -0.000061 -0.01 121.04 54. A(C 11,C 10,H 21) 119.76 -0.000126 0.05 119.81 55. A(C 9,C 10,H 21) 119.19 0.000187 -0.04 119.15 56. A(C 10,C 11,C 12) 118.36 -0.000116 0.02 118.38 57. A(C 12,C 11,H 18) 120.44 0.000071 -0.01 120.42 58. A(C 10,C 11,H 18) 121.20 0.000045 -0.00 121.20 59. A(C 13,C 12,H 19) 119.07 0.000530 -0.19 118.87 60. A(C 11,C 12,H 19) 120.65 -0.000680 0.19 120.84 61. A(C 11,C 12,C 13) 120.25 0.000149 0.01 120.26 62. A(C 12,C 13,O 22) 117.59 -0.000486 -0.24 117.36 63. A(C 3,C 13,O 22) 119.10 0.000203 0.35 119.45 64. A(C 3,C 13,C 12) 123.14 0.000268 -0.07 123.08 65. A(C 4,O 22,C 13) 117.76 -0.001000 1.38 119.14 66. D(C 4,C 2,C 1,C 3) -12.07 -0.000413 1.35 -10.72 67. D(C 8,C 2,C 1,H 0) 1.38 0.000049 0.09 1.47 68. D(C 4,C 2,C 1,H 0) -177.35 0.000072 -0.48 -177.83 69. D(C 8,C 2,C 1,C 3) 166.66 -0.000436 1.92 168.58 70. D(C 13,C 3,C 1,H 0) 177.92 -0.000048 0.44 178.36 71. D(C 9,C 3,C 1,C 2) -166.19 0.000454 -1.98 -168.17 72. D(C 9,C 3,C 1,H 0) -0.91 -0.000034 -0.15 -1.06 73. D(C 13,C 3,C 1,C 2) 12.64 0.000440 -1.39 11.26 74. D(O 22,C 4,C 2,C 8) 172.31 -0.000356 1.30 173.61 75. D(O 22,C 4,C 2,C 1) -8.82 -0.000389 1.82 -7.01 76. D(C 5,C 4,C 2,C 1) 175.98 -0.000156 1.20 177.18 77. D(C 5,C 4,C 2,C 8) -2.89 -0.000124 0.68 -2.21 78. D(C 6,C 5,C 4,O 22) -172.26 0.000285 -1.06 -173.32 79. D(C 6,C 5,C 4,C 2) 3.01 0.000071 -0.40 2.61 80. D(H 14,C 5,C 4,C 2) -179.13 0.000017 -0.19 -179.32 81. D(H 14,C 5,C 4,O 22) 5.61 0.000231 -0.86 4.75 82. D(H 15,C 6,C 5,H 14) 1.01 0.000000 -0.08 0.93 83. D(H 15,C 6,C 5,C 4) 178.83 -0.000024 0.12 178.96 84. D(C 7,C 6,C 5,H 14) -178.78 0.000055 -0.34 -179.12 85. D(C 7,C 6,C 5,C 4) -0.95 0.000030 -0.14 -1.09 86. D(H 16,C 7,C 6,H 15) -0.57 -0.000007 -0.04 -0.61 87. D(H 16,C 7,C 6,C 5) 179.21 -0.000062 0.22 179.43 88. D(C 8,C 7,C 6,H 15) 179.21 -0.000016 0.11 179.32 89. D(C 8,C 7,C 6,C 5) -1.01 -0.000070 0.38 -0.64 90. D(C 2,C 8,C 7,H 16) -179.19 -0.000000 0.08 -179.11 91. D(C 2,C 8,C 7,C 6) 1.03 0.000009 -0.07 0.96 92. D(H 17,C 8,C 2,C 4) -178.62 0.000073 -0.24 -178.86 93. D(H 17,C 8,C 2,C 1) 2.61 0.000088 -0.80 1.81 94. D(C 7,C 8,C 2,C 4) 0.86 0.000076 -0.45 0.41 95. D(H 17,C 8,C 7,C 6) -179.50 0.000011 -0.28 -179.78 96. D(C 7,C 8,C 2,C 1) -177.92 0.000091 -1.01 -178.92 97. D(H 17,C 8,C 7,H 16) 0.28 0.000002 -0.13 0.15 98. D(H 20,C 9,C 3,C 13) 179.38 -0.000063 0.18 179.56 99. D(H 20,C 9,C 3,C 1) -1.75 -0.000069 0.76 -0.99 100. D(C 10,C 9,C 3,C 13) -0.02 -0.000068 0.41 0.39 101. D(C 10,C 9,C 3,C 1) 178.85 -0.000074 0.98 179.84 102. D(H 21,C 10,C 9,H 20) -0.40 -0.000011 0.16 -0.24 103. D(H 21,C 10,C 9,C 3) 178.99 -0.000007 -0.07 178.92 104. D(C 11,C 10,C 9,H 20) 179.48 0.000002 0.25 179.74 105. D(C 11,C 10,C 9,C 3) -1.12 0.000006 0.02 -1.10 106. D(H 18,C 11,C 10,H 21) 0.34 -0.000000 0.08 0.42 107. D(H 18,C 11,C 10,C 9) -179.54 -0.000013 -0.01 -179.55 108. D(C 12,C 11,C 10,H 21) -179.60 0.000055 -0.18 -179.78 109. D(C 12,C 11,C 10,C 9) 0.52 0.000042 -0.27 0.25 110. D(H 19,C 12,C 11,H 18) -0.85 0.000005 0.05 -0.79 111. D(H 19,C 12,C 11,C 10) 179.09 -0.000051 0.31 179.41 112. D(C 13,C 12,C 11,H 18) -178.71 0.000044 -0.20 -178.91 113. D(C 13,C 12,C 11,C 10) 1.23 -0.000012 0.06 1.29 114. D(O 22,C 13,C 12,H 19) -5.11 -0.000212 0.78 -4.33 115. D(C 3,C 13,C 12,H 19) 179.62 -0.000006 0.14 179.76 116. D(C 3,C 13,C 12,C 11) -2.49 -0.000070 0.40 -2.09 117. D(O 22,C 13,C 3,C 9) -173.38 0.000346 -1.22 -174.60 118. D(O 22,C 13,C 3,C 1) 7.66 0.000368 -1.75 5.91 119. D(O 22,C 13,C 12,C 11) 172.79 -0.000276 1.03 173.83 120. D(C 12,C 13,C 3,C 9) 1.83 0.000105 -0.62 1.21 121. D(C 12,C 13,C 3,C 1) -177.13 0.000127 -1.15 -178.28 122. D(C 4,O 22,C 13,C 12) 155.80 -0.000894 4.08 159.88 123. D(C 4,O 22,C 13,C 3) -28.73 -0.001087 4.67 -24.06 124. D(C 13,O 22,C 4,C 5) -155.21 0.000876 -4.09 -159.30 125. D(C 13,O 22,C 4,C 2) 29.33 0.001078 -4.71 24.62 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.087724 -0.939796 -0.243472 C 0.013588 0.140036 -0.220769 C 1.290413 0.721674 -0.069006 C -1.132157 0.949260 -0.065418 C 1.395156 2.131307 0.004884 C 2.584302 2.784412 0.208830 C 3.780429 2.059749 0.300965 C 3.723927 0.679687 0.204326 C 2.512446 0.024333 0.033920 C -2.461695 0.490683 0.049478 C -3.531275 1.360499 0.203934 C -3.334209 2.728928 0.275009 C -2.024418 3.219062 0.181553 C -0.974720 2.354764 -0.002958 H 2.583222 3.868329 0.264767 H 4.722037 2.575040 0.444984 H 4.637699 0.096576 0.263360 H 2.493057 -1.059625 -0.035454 H -4.166678 3.409717 0.402852 H -1.824852 4.285074 0.222582 H -2.642700 -0.579329 0.000973 H -4.536623 0.955917 0.270090 O 0.274156 2.906331 -0.218751 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.165775 -1.775957 -0.460095 1 C 6.0000 0 12.011 0.025678 0.264631 -0.417194 2 C 6.0000 0 12.011 2.438526 1.363766 -0.130403 3 C 6.0000 0 12.011 -2.139467 1.793841 -0.123623 4 C 6.0000 0 12.011 2.636462 4.027587 0.009229 5 C 6.0000 0 12.011 4.883624 5.261776 0.394632 6 C 6.0000 0 12.011 7.143976 3.892362 0.568741 7 C 6.0000 0 12.011 7.037202 1.284423 0.386121 8 C 6.0000 0 12.011 4.747835 0.045983 0.064099 9 C 6.0000 0 12.011 -4.651929 0.927257 0.093500 10 C 6.0000 0 12.011 -6.673142 2.570971 0.385380 11 C 6.0000 0 12.011 -6.300741 5.156926 0.519692 12 C 6.0000 0 12.011 -3.825596 6.083147 0.343086 13 C 6.0000 0 12.011 -1.841954 4.449859 -0.005589 14 H 1.0000 0 1.008 4.881582 7.310083 0.500337 15 H 1.0000 0 1.008 8.923357 4.866120 0.840899 16 H 1.0000 0 1.008 8.763980 0.182502 0.497679 17 H 1.0000 0 1.008 4.711194 -2.002401 -0.066998 18 H 1.0000 0 1.008 -7.873880 6.443432 0.761280 19 H 1.0000 0 1.008 -3.448470 8.097616 0.420619 20 H 1.0000 0 1.008 -4.993979 -1.094772 0.001838 21 H 1.0000 0 1.008 -8.572976 1.806421 0.510397 22 O 8.0000 0 15.999 0.518080 5.492169 -0.413380 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084812346772 0.00000000 0.00000000 C 2 1 0 1.411245819964 119.80164912 0.00000000 C 2 1 3 1.411279049455 119.81816476 193.02690114 C 3 2 1 1.415449681096 118.88258459 182.17728566 C 5 3 2 1.371936247103 123.09237790 177.14523730 C 6 5 3 1.401550395776 120.22256716 2.61290891 C 7 6 5 1.384594737866 118.42031169 358.91132833 C 8 7 6 1.387880977211 120.98692935 359.35243087 C 4 2 1 1.411086348708 125.98338039 358.94625509 C 10 4 2 1.387241181536 122.12398908 179.80218843 C 11 10 4 1.384371268974 121.04779113 358.89664890 C 12 11 10 1.401611972355 118.37681255 0.25749598 C 13 12 11 1.372196263758 120.23634226 1.29378231 H 6 5 3 1.085360362406 118.82994131 180.67081912 H 7 6 5 1.083001266580 120.31433044 178.95034686 H 8 7 6 1.085579349898 119.81755003 179.43166798 H 9 8 7 1.086348996635 119.64200033 180.23506734 H 12 11 10 1.082969333462 121.20017110 180.45359709 H 13 12 11 1.085306640856 120.84983464 179.39405202 H 10 4 2 1.086296678667 118.25976136 358.98740349 H 11 10 4 1.085720608569 119.14830918 178.92969810 O 5 3 2 1.381055291447 119.36406995 352.95927194 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049998242095 0.00000000 0.00000000 C 2 1 0 2.666868107372 119.80164912 0.00000000 C 2 1 3 2.666930902011 119.81816476 193.02690114 C 3 2 1 2.674812253618 118.88258459 182.17728566 C 5 3 2 2.592583780224 123.09237790 177.14523730 C 6 5 3 2.648546410906 120.22256716 2.61290891 C 7 6 5 2.616504861036 118.42031169 358.91132833 C 8 7 6 2.622714953408 120.98692935 359.35243087 C 4 2 1 2.666566750373 125.98338039 358.94625509 C 10 4 2 2.621505914800 122.12398908 179.80218843 C 11 10 4 2.616082566030 121.04779113 358.89664890 C 12 11 10 2.648662773775 118.37681255 0.25749598 C 13 12 11 2.593075140493 120.23634226 1.29378231 H 6 5 3 2.051033841562 118.82994131 180.67081912 H 7 6 5 2.046575796526 120.31433044 178.95034686 H 8 7 6 2.051447667947 119.81755003 179.43166798 H 9 8 7 2.052902089500 119.64200033 180.23506734 H 12 11 10 2.046515451678 121.20017110 180.45359709 H 13 12 11 2.050932322545 120.84983464 179.39405202 H 10 4 2 2.052803222868 118.25976136 358.98740349 H 11 10 4 2.051714608150 119.14830918 178.92969810 O 5 3 2 2.609816276637 119.36406995 352.95927194 ************************************************************ * 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 ... 6.489e-06 Time for diagonalization ... 0.044 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.024 sec Total time needed ... 0.069 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27689 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27689 Total number of batches ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 124.63 (65.60%) Average number of basis functions per batch ... 335.72 (68.79%) Average number of large shells per batch ... 95.84 (76.90%) Average number of large basis fcns per batch ... 252.02 (75.07%) Maximum spatial batch extension ... 7.63, 14.95, 20.89 au Average spatial batch extension ... 0.31, 0.37, 0.53 au Time for grid setup = 0.146 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10176 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10176 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 442 Average number of shells per batch ... 128.61 (67.69%) Average number of basis functions per batch ... 347.65 (71.24%) Average number of large shells per batch ... 100.52 (78.16%) Average number of large basis fcns per batch ... 266.78 (76.74%) Maximum spatial batch extension ... 7.09, 13.37, 27.23 au Average spatial batch extension ... 0.42, 0.52, 0.98 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12745 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12745 Total number of batches ... 210 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 129.36 (68.08%) Average number of basis functions per batch ... 349.86 (71.69%) Average number of large shells per batch ... 100.18 (77.44%) Average number of large basis fcns per batch ... 264.96 (75.73%) Maximum spatial batch extension ... 7.29, 14.72, 27.42 au Average spatial batch extension ... 0.38, 0.51, 0.87 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24229 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24229 Total number of batches ... 388 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 124.64 (65.60%) Average number of basis functions per batch ... 335.36 (68.72%) Average number of large shells per batch ... 96.16 (77.15%) Average number of large basis fcns per batch ... 253.48 (75.58%) Maximum spatial batch extension ... 7.29, 14.16, 20.11 au Average spatial batch extension ... 0.31, 0.38, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.447 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 714 GEPOL Volume ... 1456.1009 GEPOL Surface-area ... 761.3330 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 -575.0953239476 0.000000000000 0.00426986 0.00005749 0.0057234 0.007788340 1 -575.0960243448 -0.000700397137 0.00407309 0.00005966 0.0051916 0.007038437 2 -575.0971704201 -0.001146075337 0.00694931 0.00010218 0.0041776 0.005631847 3 -575.0984843259 -0.001313905837 0.01081589 0.00016055 0.0025178 0.003377237 *** 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 -575.09922715 -0.0007428260 0.000069 0.000069 0.000191 0.000003 *** Restarting incremental Fock matrix formation *** 5 -575.09922732 -0.0000001672 0.000014 0.000085 0.000194 0.000003 6 -575.09922730 0.0000000173 0.000027 0.000061 0.000099 0.000001 7 -575.09922735 -0.0000000523 0.000003 0.000010 0.000032 0.000000 8 -575.09922736 -0.0000000057 0.000003 0.000008 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105210 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105210 Total number of batches ... 1654 Average number of points per batch ... 63 Average number of grid points per atom ... 4574 Average number of shells per batch ... 115.15 (60.60%) Average number of basis functions per batch ... 305.74 (62.65%) Average number of large shells per batch ... 86.38 (75.02%) Average number of large basis fcns per batch ... 223.86 (73.22%) Maximum spatial batch extension ... 8.67, 14.08, 22.86 au Average spatial batch extension ... 0.22, 0.25, 0.32 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001767330 Integrated number of electrons ... 95.999770690 Previous integrated no of electrons ... 96.022154578 Old exchange energy = -9.186573154 Eh New exchange energy = -9.186500927 Eh Exchange energy change after final integration = 0.000072228 Eh Total energy after final integration = -575.097387791 Eh Final COS-X integration done in = 9.835 sec Total Energy : -575.09738779 Eh -15649.19551 eV Last Energy change ... 1.0050e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 1 min 8 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097387791455 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000013427 0.000104374 -0.000039664 2 C : -0.000200690 -0.001385960 -0.001235692 3 C : 0.000171323 0.000503316 0.000372792 4 C : -0.000085873 0.000525360 0.000421938 5 C : 0.001396886 -0.000223184 0.001212063 6 C : 0.000166882 0.000183855 0.000531561 7 C : 0.000081376 0.000423603 -0.000140148 8 C : -0.000377022 -0.000326065 -0.000036467 9 C : 0.000455891 0.000116749 0.000171414 10 C : -0.000613361 0.000221832 0.000203022 11 C : 0.000263753 -0.000319619 0.000047931 12 C : -0.000071586 0.000383463 -0.000094223 13 C : -0.000257426 0.000249479 0.000547599 14 C : -0.001508135 -0.000119670 0.001111135 15 H : 0.000245156 -0.000056280 0.000216894 16 H : 0.000018908 -0.000110055 0.000078994 17 H : 0.000065341 0.000139421 -0.000064230 18 H : -0.000105863 0.000031129 -0.000182813 19 H : -0.000108489 -0.000073448 0.000112855 20 H : -0.000255772 -0.000022109 0.000222513 21 H : 0.000050274 0.000011659 -0.000130780 22 H : -0.000097623 0.000137520 -0.000032922 23 O : 0.000119656 -0.000036524 -0.002595490 Difference to translation invariance: : -0.0006598210 0.0003588444 0.0006982814 Norm of the cartesian gradient ... 0.0045615060 RMS gradient ... 0.0005491408 MAX gradient ... 0.0025954900 ------- TIMINGS ------- Total SCF gradient time ... 18.262 sec One electron gradient .... 0.197 sec ( 1.1%) Prescreening matrices .... 0.211 sec ( 1.2%) RI-J Coulomb gradient .... 1.674 sec ( 9.2%) COSX gradient .... 9.973 sec ( 54.6%) XC gradient .... 4.150 sec ( 22.7%) CPCM gradient .... 1.365 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.1%) Potential .... 1.347 sec ( 7.4%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097387791 Eh Current gradient norm .... 0.004561506 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 .... 0.974760152 Lowest eigenvalues of augmented Hessian: -0.000360266 0.006321560 0.020818377 0.022756625 0.022971640 Length of the computed step .... 0.229035490 The final length of the internal step .... 0.229035490 Converting the step to cartesian space: Initial RMS(Int)= 0.0204855570 Transforming coordinates: Iter 0: RMS(Cart)= 0.0473083567 RMS(Int)= 0.5614330350 Iter 1: RMS(Cart)= 0.0022981131 RMS(Int)= 0.0006192034 Iter 2: RMS(Cart)= 0.0000932112 RMS(Int)= 0.0000522614 Iter 3: RMS(Cart)= 0.0000111722 RMS(Int)= 0.0000030940 Iter 4: RMS(Cart)= 0.0000004394 RMS(Int)= 0.0000002538 Iter 5: RMS(Cart)= 0.0000000554 RMS(Int)= 0.0000000160 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002692775 0.0000050000 NO RMS gradient 0.0003236329 0.0001000000 NO MAX gradient 0.0015777413 0.0003000000 NO RMS step 0.0204855570 0.0020000000 NO MAX step 0.1036307429 0.0040000000 NO ........................................................ Max(Bonds) 0.0018 Max(Angles) 1.28 Max(Dihed) 5.94 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0848 -0.000076 0.0001 1.0850 2. B(C 2,C 1) 1.4112 0.001208 -0.0009 1.4103 3. B(C 3,C 1) 1.4113 0.001155 -0.0009 1.4104 4. B(C 4,C 2) 1.4154 0.000146 0.0007 1.4161 5. B(C 5,C 4) 1.3719 0.000607 0.0003 1.3723 6. B(C 6,C 5) 1.4016 -0.000106 0.0012 1.4027 7. B(C 7,C 6) 1.3846 0.000128 -0.0018 1.3828 8. B(C 8,C 7) 1.3879 -0.000132 0.0011 1.3890 9. B(C 8,C 2) 1.4108 0.000254 -0.0010 1.4098 10. B(C 9,C 3) 1.4111 0.000357 -0.0011 1.4100 11. B(C 10,C 9) 1.3872 -0.000145 0.0011 1.3884 12. B(C 11,C 10) 1.3844 0.000091 -0.0018 1.3826 13. B(C 12,C 11) 1.4016 -0.000071 0.0012 1.4028 14. B(C 13,C 12) 1.3722 0.000642 0.0004 1.3726 15. B(C 13,C 3) 1.4157 0.000091 0.0009 1.4166 16. B(H 14,C 5) 1.0854 -0.000058 -0.0000 1.0853 17. B(H 15,C 6) 1.0830 -0.000009 0.0001 1.0831 18. B(H 16,C 7) 1.0856 0.000006 -0.0000 1.0855 19. B(H 17,C 8) 1.0863 -0.000004 0.0001 1.0864 20. B(H 18,C 11) 1.0830 0.000012 0.0000 1.0830 21. B(H 19,C 12) 1.0853 -0.000074 -0.0000 1.0853 22. B(H 20,C 9) 1.0863 0.000001 0.0001 1.0864 23. B(H 21,C 10) 1.0857 0.000015 -0.0000 1.0857 24. B(O 22,C 13) 1.3822 0.001578 -0.0015 1.3807 25. B(O 22,C 4) 1.3811 0.001402 -0.0014 1.3797 26. A(H 0,C 1,C 3) 119.82 0.000063 -0.05 119.77 27. A(H 0,C 1,C 2) 119.80 0.000036 -0.04 119.76 28. A(C 2,C 1,C 3) 119.10 -0.000162 0.66 119.76 29. A(C 1,C 2,C 8) 126.00 -0.000069 -0.01 125.99 30. A(C 4,C 2,C 8) 115.11 -0.000275 -0.01 115.10 31. A(C 1,C 2,C 4) 118.88 0.000345 0.02 118.91 32. A(C 1,C 3,C 9) 125.98 0.000011 -0.03 125.95 33. A(C 1,C 3,C 13) 118.94 0.000254 0.03 118.97 34. A(C 9,C 3,C 13) 115.08 -0.000265 -0.00 115.08 35. A(C 5,C 4,O 22) 117.42 0.000499 -0.42 116.99 36. A(C 2,C 4,O 22) 119.36 -0.000638 0.55 119.91 37. A(C 2,C 4,C 5) 123.09 0.000130 -0.06 123.04 38. A(C 4,C 5,C 6) 120.22 -0.000088 0.04 120.26 39. A(C 4,C 5,H 14) 118.83 0.000333 -0.24 118.59 40. A(C 6,C 5,H 14) 120.92 -0.000248 0.22 121.14 41. A(C 5,C 6,C 7) 118.42 -0.000064 0.01 118.43 42. A(C 7,C 6,H 15) 121.27 -0.000087 0.04 121.31 43. A(C 5,C 6,H 15) 120.31 0.000151 -0.05 120.26 44. A(C 6,C 7,H 16) 119.82 -0.000243 0.10 119.91 45. A(C 6,C 7,C 8) 120.99 0.000156 -0.04 120.95 46. A(C 8,C 7,H 16) 119.20 0.000087 -0.06 119.14 47. A(C 7,C 8,H 17) 119.64 0.000019 -0.07 119.57 48. A(C 2,C 8,H 17) 118.24 -0.000157 -0.02 118.22 49. A(C 2,C 8,C 7) 122.12 0.000137 0.09 122.20 50. A(C 3,C 9,C 10) 122.12 0.000143 0.08 122.20 51. A(C 10,C 9,H 20) 119.61 0.000020 -0.08 119.53 52. A(C 3,C 9,H 20) 118.26 -0.000165 -0.00 118.26 53. A(C 9,C 10,C 11) 121.05 0.000150 -0.04 121.00 54. A(C 11,C 10,H 21) 119.80 -0.000214 0.09 119.89 55. A(C 9,C 10,H 21) 119.15 0.000064 -0.04 119.10 56. A(C 10,C 11,C 12) 118.38 -0.000073 0.02 118.40 57. A(C 12,C 11,H 18) 120.42 0.000154 -0.05 120.37 58. A(C 10,C 11,H 18) 121.20 -0.000081 0.02 121.23 59. A(C 13,C 12,H 19) 118.89 0.000256 -0.21 118.68 60. A(C 11,C 12,H 19) 120.85 -0.000214 0.19 121.04 61. A(C 11,C 12,C 13) 120.24 -0.000045 0.03 120.26 62. A(C 12,C 13,O 22) 117.44 0.000449 -0.37 117.07 63. A(C 3,C 13,O 22) 119.33 -0.000544 0.50 119.82 64. A(C 3,C 13,C 12) 123.11 0.000087 -0.07 123.04 65. A(C 4,O 22,C 13) 118.96 0.000431 1.28 120.24 66. D(C 4,C 2,C 1,C 3) -10.76 -0.000337 2.13 -8.63 67. D(C 8,C 2,C 1,H 0) 1.47 0.000074 -0.07 1.39 68. D(C 4,C 2,C 1,H 0) -177.82 -0.000029 -0.40 -178.22 69. D(C 8,C 2,C 1,C 3) 168.53 -0.000234 2.45 170.98 70. D(C 13,C 3,C 1,H 0) 178.36 0.000049 0.27 178.62 71. D(C 9,C 3,C 1,C 2) -168.12 0.000247 -2.56 -170.68 72. D(C 9,C 3,C 1,H 0) -1.05 -0.000064 -0.04 -1.09 73. D(C 13,C 3,C 1,C 2) 11.29 0.000361 -2.26 9.03 74. D(O 22,C 4,C 2,C 8) 173.59 -0.000190 1.73 175.32 75. D(O 22,C 4,C 2,C 1) -7.04 -0.000097 2.01 -5.04 76. D(C 5,C 4,C 2,C 1) 177.15 0.000028 1.07 178.21 77. D(C 5,C 4,C 2,C 8) -2.22 -0.000065 0.79 -1.43 78. D(C 6,C 5,C 4,O 22) -173.28 0.000254 -1.64 -174.92 79. D(C 6,C 5,C 4,C 2) 2.61 0.000087 -0.65 1.96 80. D(H 14,C 5,C 4,C 2) -179.33 0.000003 -0.19 -179.52 81. D(H 14,C 5,C 4,O 22) 4.78 0.000170 -1.17 3.61 82. D(H 15,C 6,C 5,H 14) 0.93 0.000030 -0.20 0.73 83. D(H 15,C 6,C 5,C 4) 178.95 -0.000044 0.27 179.22 84. D(C 7,C 6,C 5,H 14) -179.11 0.000029 -0.39 -179.50 85. D(C 7,C 6,C 5,C 4) -1.09 -0.000045 0.07 -1.02 86. D(H 16,C 7,C 6,H 15) -0.61 -0.000034 0.06 -0.55 87. D(H 16,C 7,C 6,C 5) 179.43 -0.000033 0.25 179.69 88. D(C 8,C 7,C 6,H 15) 179.31 -0.000003 0.13 179.44 89. D(C 8,C 7,C 6,C 5) -0.65 -0.000002 0.32 -0.33 90. D(C 2,C 8,C 7,H 16) -179.11 0.000051 -0.08 -179.19 91. D(C 2,C 8,C 7,C 6) 0.97 0.000020 -0.15 0.82 92. D(H 17,C 8,C 2,C 4) -178.86 0.000092 -0.42 -179.28 93. D(H 17,C 8,C 2,C 1) 1.83 -0.000011 -0.74 1.10 94. D(C 7,C 8,C 2,C 4) 0.42 0.000013 -0.39 0.04 95. D(H 17,C 8,C 7,C 6) -179.76 -0.000061 -0.11 -179.88 96. D(C 7,C 8,C 2,C 1) -178.89 -0.000090 -0.70 -179.59 97. D(H 17,C 8,C 7,H 16) 0.16 -0.000030 -0.04 0.11 98. D(H 20,C 9,C 3,C 13) 179.56 -0.000079 0.33 179.89 99. D(H 20,C 9,C 3,C 1) -1.01 0.000034 0.63 -0.39 100. D(C 10,C 9,C 3,C 13) 0.37 -0.000005 0.33 0.70 101. D(C 10,C 9,C 3,C 1) 179.80 0.000108 0.62 180.43 102. D(H 21,C 10,C 9,H 20) -0.24 0.000018 0.11 -0.14 103. D(H 21,C 10,C 9,C 3) 178.93 -0.000059 0.11 179.04 104. D(C 11,C 10,C 9,H 20) 179.72 0.000062 0.10 179.82 105. D(C 11,C 10,C 9,C 3) -1.10 -0.000015 0.10 -1.00 106. D(H 18,C 11,C 10,H 21) 0.42 0.000035 -0.03 0.39 107. D(H 18,C 11,C 10,C 9) -179.55 -0.000010 -0.03 -179.57 108. D(C 12,C 11,C 10,H 21) -179.78 0.000032 -0.21 -179.99 109. D(C 12,C 11,C 10,C 9) 0.26 -0.000013 -0.21 0.05 110. D(H 19,C 12,C 11,H 18) -0.80 -0.000020 0.14 -0.66 111. D(H 19,C 12,C 11,C 10) 179.39 -0.000016 0.32 179.71 112. D(C 13,C 12,C 11,H 18) -178.90 0.000049 -0.33 -179.23 113. D(C 13,C 12,C 11,C 10) 1.29 0.000052 -0.15 1.15 114. D(O 22,C 13,C 12,H 19) -4.35 -0.000134 0.99 -3.36 115. D(C 3,C 13,C 12,H 19) 179.77 0.000001 0.15 179.92 116. D(C 3,C 13,C 12,C 11) -2.09 -0.000075 0.62 -1.47 117. D(O 22,C 13,C 3,C 9) -174.58 0.000145 -1.49 -176.07 118. D(O 22,C 13,C 3,C 1) 5.95 0.000042 -1.75 4.20 119. D(O 22,C 13,C 12,C 11) 173.78 -0.000210 1.46 175.24 120. D(C 12,C 13,C 3,C 9) 1.23 0.000047 -0.69 0.54 121. D(C 12,C 13,C 3,C 1) -178.25 -0.000056 -0.95 -179.20 122. D(C 4,O 22,C 13,C 12) 159.96 -0.000603 5.03 164.99 123. D(C 4,O 22,C 13,C 3) -24.00 -0.000707 5.82 -18.19 124. D(C 13,O 22,C 4,C 5) -159.39 0.000583 -5.02 -164.40 125. D(C 13,O 22,C 4,C 2) 24.56 0.000712 -5.94 18.63 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.087681 -0.936968 -0.202517 C 0.013783 0.142698 -0.168353 C 1.293310 0.721769 -0.036350 C -1.135170 0.950093 -0.033359 C 1.400029 2.131345 0.044802 C 2.596016 2.783292 0.210313 C 3.794689 2.056752 0.266549 C 3.734130 0.678335 0.172946 C 2.516510 0.024456 0.033552 C -2.466126 0.491597 0.045558 C -3.541687 1.360774 0.170014 C -3.348062 2.727945 0.242964 C -2.035501 3.219935 0.186952 C -0.979319 2.356062 0.039099 H 2.592941 3.866899 0.271160 H 4.740126 2.571822 0.384387 H 4.647462 0.092704 0.208478 H 2.494767 -1.059559 -0.035750 H -4.184016 3.408596 0.346976 H -1.834362 4.285316 0.235579 H -2.645584 -0.578571 -0.006616 H -4.547426 0.953866 0.210814 O 0.274552 2.913471 -0.110517 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.165693 -1.770612 -0.382703 1 C 6.0000 0 12.011 0.026045 0.269659 -0.318142 2 C 6.0000 0 12.011 2.444003 1.363946 -0.068691 3 C 6.0000 0 12.011 -2.145161 1.795416 -0.063040 4 C 6.0000 0 12.011 2.645671 4.027659 0.084663 5 C 6.0000 0 12.011 4.905759 5.259659 0.397433 6 C 6.0000 0 12.011 7.170922 3.886698 0.503705 7 C 6.0000 0 12.011 7.056484 1.281868 0.326821 8 C 6.0000 0 12.011 4.755514 0.046215 0.063404 9 C 6.0000 0 12.011 -4.660303 0.928984 0.086091 10 C 6.0000 0 12.011 -6.692819 2.571490 0.321280 11 C 6.0000 0 12.011 -6.326919 5.155068 0.459135 12 C 6.0000 0 12.011 -3.846540 6.084796 0.353287 13 C 6.0000 0 12.011 -1.850645 4.452311 0.073886 14 H 1.0000 0 1.008 4.899948 7.307381 0.512419 15 H 1.0000 0 1.008 8.957540 4.860039 0.726386 16 H 1.0000 0 1.008 8.782431 0.175185 0.393966 17 H 1.0000 0 1.008 4.714427 -2.002277 -0.067558 18 H 1.0000 0 1.008 -7.906645 6.441313 0.655691 19 H 1.0000 0 1.008 -3.466441 8.098074 0.445180 20 H 1.0000 0 1.008 -4.999430 -1.093341 -0.012502 21 H 1.0000 0 1.008 -8.593389 1.802546 0.398381 22 O 8.0000 0 15.999 0.518828 5.505663 -0.208847 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084960529856 0.00000000 0.00000000 C 2 1 0 1.410652365776 119.75338040 0.00000000 C 2 1 3 1.410745835102 119.76041061 190.44799658 C 3 2 1 1.415937595686 118.84105289 181.79081654 C 5 3 2 1.372156390368 123.06545670 178.19305002 C 6 5 3 1.402796889072 120.23440356 1.96480461 C 7 6 5 1.382917788309 118.43131110 358.98633145 C 8 7 6 1.389096662558 120.95517226 359.66503014 C 4 2 1 1.409925584032 126.01916985 358.91719593 C 10 4 2 1.388448870996 122.18852508 180.39871089 C 11 10 4 1.382739556538 121.01160934 358.99973764 C 12 11 10 1.402856627297 118.40287889 0.06033430 C 13 12 11 1.372464744253 120.23673305 1.14312300 H 6 5 3 1.085319165139 118.59851828 180.47527234 H 7 6 5 1.083066924273 120.26234914 179.21120687 H 8 7 6 1.085542129061 119.91191699 179.68133721 H 9 8 7 1.086445826216 119.57830654 180.13518455 H 12 11 10 1.083016917572 121.22375457 180.42898252 H 13 12 11 1.085291625545 121.05671582 179.69967994 H 10 4 2 1.086364371229 118.26790799 359.59623039 H 11 10 4 1.085701647823 119.10062344 179.04506764 O 5 3 2 1.379327290078 119.77101244 354.95538666 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.050278267541 0.00000000 0.00000000 C 2 1 0 2.665746641486 119.75338040 0.00000000 C 2 1 3 2.665923272913 119.76041061 190.44799658 C 3 2 1 2.675734278569 118.84105289 181.79081654 C 5 3 2 2.592999790705 123.06545670 178.19305002 C 6 5 3 2.650901941863 120.23440356 1.96480461 C 7 6 5 2.613335885632 118.43131110 358.98633145 C 8 7 6 2.625012265779 120.95517226 359.66503014 C 4 2 1 2.664373223030 126.01916985 358.91719593 C 10 4 2 2.623788117135 122.18852508 180.39871089 C 11 10 4 2.612999076397 121.01160934 358.99973764 C 12 11 10 2.651014830748 118.40287889 0.06033430 C 13 12 11 2.593582495101 120.23673305 1.14312300 H 6 5 3 2.050955990008 118.59851828 180.47527234 H 7 6 5 2.046699871584 120.26234914 179.21120687 H 8 7 6 2.051377330759 119.91191699 179.68133721 H 9 8 7 2.053085070890 119.57830654 180.13518455 H 12 11 10 2.046605372614 121.22375457 180.42898252 H 13 12 11 2.050903947718 121.05671582 179.69967994 H 10 4 2 2.052931143272 118.26790799 359.59623039 H 11 10 4 2.051678777532 119.10062344 179.04506764 O 5 3 2 2.606550827291 119.77101244 354.95538666 ************************************************************ * 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 ... 6.320e-06 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.065 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27696 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27696 Total number of batches ... 443 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 125.19 (65.89%) Average number of basis functions per batch ... 336.56 (68.97%) Average number of large shells per batch ... 95.93 (76.63%) Average number of large basis fcns per batch ... 252.00 (74.87%) Maximum spatial batch extension ... 7.31, 14.95, 22.04 au Average spatial batch extension ... 0.32, 0.38, 0.55 au Time for grid setup = 0.133 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10179 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10179 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 443 Average number of shells per batch ... 128.83 (67.80%) Average number of basis functions per batch ... 348.48 (71.41%) Average number of large shells per batch ... 100.61 (78.10%) Average number of large basis fcns per batch ... 266.96 (76.61%) Maximum spatial batch extension ... 7.31, 13.37, 23.41 au Average spatial batch extension ... 0.41, 0.48, 0.88 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12733 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12733 Total number of batches ... 211 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 128.32 (67.54%) Average number of basis functions per batch ... 346.75 (71.06%) Average number of large shells per batch ... 99.29 (77.37%) Average number of large basis fcns per batch ... 262.71 (75.76%) Maximum spatial batch extension ... 7.10, 14.72, 27.46 au Average spatial batch extension ... 0.37, 0.51, 0.72 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24233 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24233 Total number of batches ... 388 Average number of points per batch ... 62 Average number of grid points per atom ... 1054 Average number of shells per batch ... 124.42 (65.48%) Average number of basis functions per batch ... 334.66 (68.58%) Average number of large shells per batch ... 95.88 (77.06%) Average number of large basis fcns per batch ... 252.32 (75.40%) Maximum spatial batch extension ... 7.12, 14.16, 20.11 au Average spatial batch extension ... 0.31, 0.38, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.437 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 715 GEPOL Volume ... 1456.0288 GEPOL Surface-area ... 761.3435 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 -575.0942450882 0.000000000000 0.00622305 0.00007999 0.0068180 0.008962316 1 -575.0951658475 -0.000920759326 0.00455823 0.00007742 0.0061505 0.008099788 2 -575.0966702258 -0.001504378276 0.00741737 0.00013684 0.0049175 0.006479548 3 -575.0983933850 -0.001723159186 0.01273559 0.00020072 0.0029424 0.003883421 *** 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 -575.09936605 -0.0009726677 0.000039 0.000039 0.000328 0.000004 *** Restarting incremental Fock matrix formation *** 5 -575.09936616 -0.0000001059 0.000018 0.000109 0.000231 0.000003 6 -575.09936614 0.0000000194 0.000031 0.000079 0.000044 0.000001 7 -575.09936619 -0.0000000530 0.000006 0.000030 0.000057 0.000001 8 -575.09936618 0.0000000076 0.000010 0.000017 0.000035 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105246 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105246 Total number of batches ... 1656 Average number of points per batch ... 63 Average number of grid points per atom ... 4576 Average number of shells per batch ... 115.15 (60.61%) Average number of basis functions per batch ... 306.00 (62.70%) Average number of large shells per batch ... 86.35 (74.98%) Average number of large basis fcns per batch ... 223.82 (73.14%) Maximum spatial batch extension ... 8.19, 14.15, 22.29 au Average spatial batch extension ... 0.22, 0.24, 0.31 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.001740040 Integrated number of electrons ... 95.999746667 Previous integrated no of electrons ... 96.021631136 Old exchange energy = -9.186636906 Eh New exchange energy = -9.186570131 Eh Exchange energy change after final integration = 0.000066775 Eh Total energy after final integration = -575.097559371 Eh Final COS-X integration done in = 9.925 sec Total Energy : -575.09755937 Eh -15649.20018 eV Last Energy change ... -1.1820e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4433e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 1 min 9 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097559371258 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000015498 0.000036466 0.000028026 2 C : -0.000128826 -0.000214013 -0.001303749 3 C : 0.001016890 -0.000703104 0.000393587 4 C : -0.001111540 -0.000570651 0.000405785 5 C : 0.001049285 -0.000016039 0.000605693 6 C : 0.000432710 0.000854535 0.000396341 7 C : 0.000272512 -0.000785088 -0.000209603 8 C : 0.000181591 0.000574340 0.000034946 9 C : -0.000312477 0.000422924 0.000134371 10 C : 0.000194623 0.000380106 0.000206505 11 C : -0.000097064 0.000620662 0.000064164 12 C : -0.000423736 -0.000699523 -0.000177374 13 C : -0.000326662 0.000937859 0.000388746 14 C : -0.001219564 0.000274590 0.000632499 15 H : -0.000183101 -0.000062882 0.000110524 16 H : 0.000026501 -0.000089005 0.000086196 17 H : 0.000014715 0.000055994 -0.000069263 18 H : -0.000076808 -0.000031042 -0.000110429 19 H : -0.000111508 -0.000065159 0.000142332 20 H : 0.000120639 -0.000079459 0.000135797 21 H : -0.000016648 -0.000018753 -0.000040141 22 H : -0.000066692 0.000069994 -0.000021062 23 O : 0.000539528 -0.000504697 -0.001210921 Difference to translation invariance: : -0.0002411290 0.0003880530 0.0006229685 Norm of the cartesian gradient ... 0.0039657550 RMS gradient ... 0.0004774208 MAX gradient ... 0.0013037490 ------- TIMINGS ------- Total SCF gradient time ... 18.092 sec One electron gradient .... 0.197 sec ( 1.1%) Prescreening matrices .... 0.214 sec ( 1.2%) RI-J Coulomb gradient .... 1.674 sec ( 9.3%) COSX gradient .... 9.950 sec ( 55.0%) XC gradient .... 4.078 sec ( 22.5%) CPCM gradient .... 1.365 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.1%) Potential .... 1.348 sec ( 7.4%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097559371 Eh Current gradient norm .... 0.003965755 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 .... 0.981715460 Lowest eigenvalues of augmented Hessian: -0.000172584 0.003746945 0.020822554 0.022763129 0.022952824 Length of the computed step .... 0.193899658 The final length of the internal step .... 0.193899658 Converting the step to cartesian space: Initial RMS(Int)= 0.0173429126 Transforming coordinates: Iter 0: RMS(Cart)= 0.0373448525 RMS(Int)= 0.7947285679 Iter 1: RMS(Cart)= 0.0013914097 RMS(Int)= 0.0003877089 Iter 2: RMS(Cart)= 0.0000507751 RMS(Int)= 0.0000290880 Iter 3: RMS(Cart)= 0.0000046804 RMS(Int)= 0.0000012942 Iter 4: RMS(Cart)= 0.0000001647 RMS(Int)= 0.0000000987 Iter 5: RMS(Cart)= 0.0000000159 RMS(Int)= 0.0000000045 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001715798 0.0000050000 NO RMS gradient 0.0003333845 0.0001000000 NO MAX gradient 0.0014153717 0.0003000000 NO RMS step 0.0173429126 0.0020000000 NO MAX step 0.0886455212 0.0040000000 NO ........................................................ Max(Bonds) 0.0024 Max(Angles) 0.68 Max(Dihed) 5.08 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0850 -0.000011 0.0001 1.0850 2. B(C 2,C 1) 1.4107 0.001379 -0.0017 1.4089 3. B(C 3,C 1) 1.4107 0.001288 -0.0016 1.4091 4. B(C 4,C 2) 1.4159 0.000226 0.0003 1.4162 5. B(C 5,C 4) 1.3722 0.000620 -0.0002 1.3720 6. B(C 6,C 5) 1.4028 0.000354 0.0004 1.4032 7. B(C 7,C 6) 1.3829 -0.000479 -0.0007 1.3823 8. B(C 8,C 7) 1.3891 0.000371 0.0004 1.3895 9. B(C 8,C 2) 1.4097 -0.000271 -0.0002 1.4095 10. B(C 9,C 3) 1.4099 -0.000108 -0.0005 1.4094 11. B(C 10,C 9) 1.3884 0.000262 0.0006 1.3890 12. B(C 11,C 10) 1.3827 -0.000496 -0.0006 1.3821 13. B(C 12,C 11) 1.4029 0.000519 0.0002 1.4031 14. B(C 13,C 12) 1.3725 0.000802 -0.0004 1.3721 15. B(C 13,C 3) 1.4164 0.000373 0.0002 1.4166 16. B(H 14,C 5) 1.0853 -0.000059 0.0000 1.0854 17. B(H 15,C 6) 1.0831 -0.000003 0.0001 1.0831 18. B(H 16,C 7) 1.0855 -0.000010 0.0000 1.0855 19. B(H 17,C 8) 1.0864 0.000043 -0.0000 1.0864 20. B(H 18,C 11) 1.0830 0.000029 -0.0000 1.0830 21. B(H 19,C 12) 1.0853 -0.000080 0.0001 1.0854 22. B(H 20,C 9) 1.0864 0.000054 -0.0001 1.0863 23. B(H 21,C 10) 1.0857 0.000037 -0.0001 1.0856 24. B(O 22,C 13) 1.3803 0.001415 -0.0024 1.3779 25. B(O 22,C 4) 1.3793 0.000832 -0.0010 1.3783 26. A(H 0,C 1,C 3) 119.76 -0.000254 0.05 119.81 27. A(H 0,C 1,C 2) 119.75 -0.000273 0.06 119.81 28. A(C 2,C 1,C 3) 119.66 0.000493 0.39 120.05 29. A(C 1,C 2,C 8) 126.06 0.000527 -0.11 125.95 30. A(C 4,C 2,C 8) 115.10 -0.000377 0.05 115.15 31. A(C 1,C 2,C 4) 118.84 -0.000149 0.05 118.89 32. A(C 1,C 3,C 9) 126.02 0.000497 -0.10 125.92 33. A(C 1,C 3,C 13) 118.91 -0.000243 0.07 118.97 34. A(C 9,C 3,C 13) 115.07 -0.000253 0.03 115.11 35. A(C 5,C 4,O 22) 117.09 0.000255 -0.27 116.82 36. A(C 2,C 4,O 22) 119.77 -0.000596 0.44 120.21 37. A(C 2,C 4,C 5) 123.07 0.000338 -0.11 122.95 38. A(C 4,C 5,C 6) 120.23 -0.000346 0.09 120.33 39. A(C 4,C 5,H 14) 118.60 -0.000017 -0.14 118.45 40. A(C 6,C 5,H 14) 121.15 0.000361 0.06 121.21 41. A(C 5,C 6,C 7) 118.43 -0.000024 0.00 118.44 42. A(C 7,C 6,H 15) 121.31 -0.000065 0.04 121.35 43. A(C 5,C 6,H 15) 120.26 0.000089 -0.05 120.22 44. A(C 6,C 7,H 16) 119.91 -0.000174 0.09 120.00 45. A(C 6,C 7,C 8) 120.96 0.000200 -0.05 120.90 46. A(C 8,C 7,H 16) 119.13 -0.000026 -0.04 119.09 47. A(C 7,C 8,H 17) 119.58 -0.000050 -0.05 119.53 48. A(C 2,C 8,H 17) 118.23 -0.000159 0.01 118.24 49. A(C 2,C 8,C 7) 122.19 0.000208 0.03 122.22 50. A(C 3,C 9,C 10) 122.19 0.000228 0.03 122.22 51. A(C 10,C 9,H 20) 119.54 -0.000100 -0.04 119.50 52. A(C 3,C 9,H 20) 118.27 -0.000129 0.01 118.28 53. A(C 9,C 10,C 11) 121.01 0.000166 -0.05 120.96 54. A(C 11,C 10,H 21) 119.89 -0.000129 0.07 119.96 55. A(C 9,C 10,H 21) 119.10 -0.000038 -0.03 119.07 56. A(C 10,C 11,C 12) 118.40 0.000046 0.00 118.40 57. A(C 12,C 11,H 18) 120.37 0.000127 -0.06 120.32 58. A(C 10,C 11,H 18) 121.22 -0.000173 0.05 121.28 59. A(C 13,C 12,H 19) 118.69 0.000013 -0.13 118.56 60. A(C 11,C 12,H 19) 121.06 0.000281 0.07 121.13 61. A(C 11,C 12,C 13) 120.24 -0.000296 0.07 120.31 62. A(C 12,C 13,O 22) 117.16 0.000556 -0.30 116.86 63. A(C 3,C 13,O 22) 119.69 -0.000666 0.43 120.11 64. A(C 3,C 13,C 12) 123.07 0.000108 -0.08 122.99 65. A(C 4,O 22,C 13) 120.00 0.001049 0.68 120.68 66. D(C 4,C 2,C 1,C 3) -8.65 -0.000257 2.20 -6.44 67. D(C 8,C 2,C 1,H 0) 1.38 0.000083 -0.25 1.14 68. D(C 4,C 2,C 1,H 0) -178.21 -0.000019 -0.35 -178.56 69. D(C 8,C 2,C 1,C 3) 170.94 -0.000155 2.31 173.25 70. D(C 13,C 3,C 1,H 0) 178.62 0.000023 0.20 178.82 71. D(C 9,C 3,C 1,C 2) -170.64 0.000164 -2.45 -173.09 72. D(C 9,C 3,C 1,H 0) -1.08 -0.000077 0.10 -0.98 73. D(C 13,C 3,C 1,C 2) 9.05 0.000264 -2.35 6.70 74. D(O 22,C 4,C 2,C 8) 175.32 -0.000068 1.40 176.72 75. D(O 22,C 4,C 2,C 1) -5.04 0.000027 1.49 -3.55 76. D(C 5,C 4,C 2,C 1) 178.19 0.000102 0.60 178.79 77. D(C 5,C 4,C 2,C 8) -1.44 0.000008 0.51 -0.93 78. D(C 6,C 5,C 4,O 22) -174.88 0.000142 -1.47 -176.35 79. D(C 6,C 5,C 4,C 2) 1.96 0.000043 -0.56 1.40 80. D(H 14,C 5,C 4,C 2) -179.52 -0.000008 -0.10 -179.63 81. D(H 14,C 5,C 4,O 22) 3.63 0.000091 -1.01 2.62 82. D(H 15,C 6,C 5,H 14) 0.74 0.000037 -0.23 0.51 83. D(H 15,C 6,C 5,C 4) 179.21 -0.000021 0.23 179.44 84. D(C 7,C 6,C 5,H 14) -179.49 0.000005 -0.28 -179.76 85. D(C 7,C 6,C 5,C 4) -1.01 -0.000053 0.19 -0.83 86. D(H 16,C 7,C 6,H 15) -0.55 -0.000035 0.12 -0.43 87. D(H 16,C 7,C 6,C 5) 179.68 -0.000003 0.16 179.85 88. D(C 8,C 7,C 6,H 15) 179.44 -0.000007 0.15 179.58 89. D(C 8,C 7,C 6,C 5) -0.33 0.000025 0.19 -0.14 90. D(C 2,C 8,C 7,H 16) -179.20 0.000060 -0.19 -179.39 91. D(C 2,C 8,C 7,C 6) 0.82 0.000032 -0.22 0.60 92. D(H 17,C 8,C 2,C 4) -179.28 0.000037 -0.31 -179.59 93. D(H 17,C 8,C 2,C 1) 1.12 -0.000062 -0.41 0.71 94. D(C 7,C 8,C 2,C 4) 0.05 -0.000047 -0.12 -0.07 95. D(H 17,C 8,C 7,C 6) -179.86 -0.000053 -0.03 -179.89 96. D(C 7,C 8,C 2,C 1) -179.56 -0.000146 -0.22 -179.77 97. D(H 17,C 8,C 7,H 16) 0.12 -0.000025 0.00 0.12 98. D(H 20,C 9,C 3,C 13) 179.89 -0.000009 0.14 180.02 99. D(H 20,C 9,C 3,C 1) -0.40 0.000088 0.23 -0.18 100. D(C 10,C 9,C 3,C 13) 0.69 0.000077 -0.04 0.65 101. D(C 10,C 9,C 3,C 1) -179.60 0.000173 0.05 -179.55 102. D(H 21,C 10,C 9,H 20) -0.14 0.000018 0.05 -0.09 103. D(H 21,C 10,C 9,C 3) 179.05 -0.000069 0.24 179.28 104. D(C 11,C 10,C 9,H 20) 179.81 0.000046 0.03 179.84 105. D(C 11,C 10,C 9,C 3) -1.00 -0.000040 0.21 -0.79 106. D(H 18,C 11,C 10,H 21) 0.38 0.000037 -0.11 0.28 107. D(H 18,C 11,C 10,C 9) -179.57 0.000009 -0.08 -179.65 108. D(C 12,C 11,C 10,H 21) -179.99 -0.000012 -0.07 -180.06 109. D(C 12,C 11,C 10,C 9) 0.06 -0.000041 -0.05 0.01 110. D(H 19,C 12,C 11,H 18) -0.67 -0.000033 0.19 -0.47 111. D(H 19,C 12,C 11,C 10) 179.70 0.000017 0.16 179.86 112. D(C 13,C 12,C 11,H 18) -179.22 0.000016 -0.25 -179.48 113. D(C 13,C 12,C 11,C 10) 1.14 0.000067 -0.28 0.86 114. D(O 22,C 13,C 12,H 19) -3.38 -0.000066 0.85 -2.54 115. D(C 3,C 13,C 12,H 19) 179.93 0.000019 0.04 179.97 116. D(C 3,C 13,C 12,C 11) -1.48 -0.000025 0.48 -1.00 117. D(O 22,C 13,C 3,C 9) -176.06 0.000005 -1.09 -177.15 118. D(O 22,C 13,C 3,C 1) 4.21 -0.000087 -1.17 3.04 119. D(O 22,C 13,C 12,C 11) 175.21 -0.000111 1.29 176.49 120. D(C 12,C 13,C 3,C 9) 0.55 -0.000044 -0.31 0.24 121. D(C 12,C 13,C 3,C 1) -179.18 -0.000135 -0.39 -179.57 122. D(C 4,O 22,C 13,C 12) 165.05 -0.000314 4.16 169.21 123. D(C 4,O 22,C 13,C 3) -18.14 -0.000371 4.92 -13.23 124. D(C 13,O 22,C 4,C 5) -164.47 0.000331 -4.23 -168.70 125. D(C 13,O 22,C 4,C 2) 18.58 0.000397 -5.08 13.50 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.087527 -0.936193 -0.163509 C 0.013946 0.143235 -0.120724 C 1.293881 0.722161 -0.010060 C -1.135827 0.950529 -0.008328 C 1.401065 2.131592 0.075340 C 2.601345 2.782311 0.209635 C 3.801419 2.055590 0.239205 C 3.739024 0.677661 0.147624 C 2.517927 0.024603 0.032034 C -2.467741 0.492061 0.038598 C -3.546589 1.360960 0.141739 C -3.354322 2.727554 0.219516 C -2.040554 3.219437 0.191615 C -0.980841 2.356262 0.071698 H 2.597960 3.865743 0.274365 H 4.748837 2.571493 0.336203 H 4.651958 0.090593 0.165348 H 2.494646 -1.059402 -0.036619 H -4.191529 3.409157 0.305613 H -1.838727 4.284436 0.247501 H -2.646171 -0.577965 -0.018443 H -4.552425 0.952982 0.162050 O 0.273625 2.917831 -0.023720 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.165403 -1.769149 -0.308987 1 C 6.0000 0 12.011 0.026354 0.270675 -0.228135 2 C 6.0000 0 12.011 2.445080 1.364686 -0.019011 3 C 6.0000 0 12.011 -2.146401 1.796239 -0.015738 4 C 6.0000 0 12.011 2.647630 4.028125 0.142372 5 C 6.0000 0 12.011 4.915829 5.257806 0.396152 6 C 6.0000 0 12.011 7.183641 3.884503 0.452032 7 C 6.0000 0 12.011 7.065731 1.280593 0.278969 8 C 6.0000 0 12.011 4.758192 0.046493 0.060535 9 C 6.0000 0 12.011 -4.663354 0.929860 0.072940 10 C 6.0000 0 12.011 -6.702083 2.571842 0.267847 11 C 6.0000 0 12.011 -6.338750 5.154330 0.414825 12 C 6.0000 0 12.011 -3.856088 6.083853 0.362100 13 C 6.0000 0 12.011 -1.853520 4.452691 0.135490 14 H 1.0000 0 1.008 4.909433 7.305196 0.518474 15 H 1.0000 0 1.008 8.974002 4.859417 0.635331 16 H 1.0000 0 1.008 8.790927 0.171197 0.312463 17 H 1.0000 0 1.008 4.714197 -2.001979 -0.069201 18 H 1.0000 0 1.008 -7.920843 6.442374 0.577525 19 H 1.0000 0 1.008 -3.474690 8.096410 0.467709 20 H 1.0000 0 1.008 -5.000539 -1.092196 -0.034853 21 H 1.0000 0 1.008 -8.602836 1.800874 0.306231 22 O 8.0000 0 15.999 0.517077 5.513902 -0.044824 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.085031363079 0.00000000 0.00000000 C 2 1 0 1.409125244286 119.78604231 0.00000000 C 2 1 3 1.409373291055 119.78159018 187.87540957 C 3 2 1 1.416078704452 118.84224936 181.44361067 C 5 3 2 1.371911681099 122.97099427 178.78513539 C 6 5 3 1.403273146701 120.30704816 1.40647633 C 7 6 5 1.382378589030 118.43834233 359.17596055 C 8 7 6 1.389576552545 120.90597651 359.85327065 C 4 2 1 1.409393236150 125.96436816 359.02658513 C 10 4 2 1.389078694609 122.20581439 180.43626855 C 11 10 4 1.382242646582 120.96977817 359.21597760 C 12 11 10 1.403108225732 118.40623037 0.00000000 C 13 12 11 1.372021208013 120.29034028 0.85556860 H 6 5 3 1.085368932192 118.46218159 180.36773465 H 7 6 5 1.083127845496 120.21620111 179.44116667 H 8 7 6 1.085546670444 120.00145837 179.84251336 H 9 8 7 1.086425800966 119.53854998 180.11044308 H 12 11 10 1.083010643787 121.27724183 180.34536231 H 13 12 11 1.085394038971 121.13548263 179.85294721 H 10 4 2 1.086299578565 118.28767334 359.81726768 H 11 10 4 1.085616851693 119.07171187 179.28440434 O 14 13 12 1.377733305732 116.92912578 176.47323352 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.050412122934 0.00000000 0.00000000 C 2 1 0 2.662860800096 119.78604231 0.00000000 C 2 1 3 2.663329540557 119.78159018 187.87540957 C 3 2 1 2.676000935491 118.84224936 181.44361067 C 5 3 2 2.592537357204 122.97099427 178.78513539 C 6 5 3 2.651801938351 120.30704816 1.40647633 C 7 6 5 2.612316946663 118.43834233 359.17596055 C 8 7 6 2.625919126428 120.90597651 359.85327065 C 4 2 1 2.663367231325 125.96436816 359.02658513 C 10 4 2 2.624978311276 122.20581439 180.43626855 C 11 10 4 2.612060052667 120.96977817 359.21597760 C 12 11 10 2.651490282886 118.40623037 0.00000000 C 13 12 11 2.592744333077 120.29034028 0.85556860 H 6 5 3 2.051050036109 118.46218159 180.36773465 H 7 6 5 2.046814996011 120.21620111 179.44116667 H 8 7 6 2.051385912729 120.00145837 179.84251336 H 9 8 7 2.053047228652 119.53854998 180.11044308 H 12 11 10 2.046593516879 121.27724183 180.34536231 H 13 12 11 2.051097481046 121.13548263 179.85294721 H 10 4 2 2.052808702883 118.28767334 359.81726768 H 11 10 4 2.051518536069 119.07171187 179.28440434 O 14 13 12 2.603538633416 116.92912578 176.47323352 ************************************************************ * 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 ... 6.188e-06 Time for diagonalization ... 0.037 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.024 sec Total time needed ... 0.063 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27674 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27674 Total number of batches ... 443 Average number of points per batch ... 62 Average number of grid points per atom ... 1203 Average number of shells per batch ... 125.33 (65.96%) Average number of basis functions per batch ... 337.47 (69.15%) Average number of large shells per batch ... 95.72 (76.37%) Average number of large basis fcns per batch ... 251.37 (74.49%) Maximum spatial batch extension ... 7.13, 14.95, 22.16 au Average spatial batch extension ... 0.31, 0.37, 0.57 au Time for grid setup = 0.139 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10177 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10177 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 442 Average number of shells per batch ... 129.57 (68.19%) Average number of basis functions per batch ... 350.17 (71.76%) Average number of large shells per batch ... 100.83 (77.82%) Average number of large basis fcns per batch ... 268.13 (76.57%) Maximum spatial batch extension ... 6.95, 13.37, 27.23 au Average spatial batch extension ... 0.39, 0.53, 0.93 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12742 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12742 Total number of batches ... 211 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 127.75 (67.24%) Average number of basis functions per batch ... 344.96 (70.69%) Average number of large shells per batch ... 98.64 (77.22%) Average number of large basis fcns per batch ... 260.71 (75.58%) Maximum spatial batch extension ... 6.53, 14.72, 19.59 au Average spatial batch extension ... 0.35, 0.50, 0.77 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24216 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24216 Total number of batches ... 388 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 124.92 (65.75%) Average number of basis functions per batch ... 336.16 (68.89%) Average number of large shells per batch ... 96.08 (76.91%) Average number of large basis fcns per batch ... 252.92 (75.24%) Maximum spatial batch extension ... 6.92, 14.16, 20.27 au Average spatial batch extension ... 0.31, 0.39, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.432 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 703 GEPOL Volume ... 1455.4551 GEPOL Surface-area ... 760.8019 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 -575.0960151260 0.000000000000 0.00439114 0.00005832 0.0062838 0.007420291 1 -575.0966290195 -0.000613893460 0.00527225 0.00007299 0.0056684 0.006705443 2 -575.0976296147 -0.001000595231 0.00790567 0.00011887 0.0045300 0.005364700 3 -575.0987755616 -0.001145946931 0.01310069 0.00017906 0.0027104 0.003214146 *** 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 -575.09942339 -0.0006478331 0.000048 0.000048 0.000357 0.000003 *** Restarting incremental Fock matrix formation *** 5 -575.09942350 -0.0000001100 0.000014 0.000078 0.000286 0.000003 6 -575.09942349 0.0000000167 0.000029 0.000059 0.000052 0.000001 7 -575.09942353 -0.0000000426 0.000004 0.000028 0.000053 0.000001 8 -575.09942354 -0.0000000064 0.000006 0.000017 0.000017 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) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105246 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105246 Total number of batches ... 1655 Average number of points per batch ... 63 Average number of grid points per atom ... 4576 Average number of shells per batch ... 115.27 (60.67%) Average number of basis functions per batch ... 305.99 (62.70%) Average number of large shells per batch ... 86.58 (75.11%) Average number of large basis fcns per batch ... 224.56 (73.39%) Maximum spatial batch extension ... 7.31, 14.43, 26.44 au Average spatial batch extension ... 0.22, 0.25, 0.32 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.001731168 Integrated number of electrons ... 95.999736728 Previous integrated no of electrons ... 96.021232664 Old exchange energy = -9.187033757 Eh New exchange energy = -9.186969231 Eh Exchange energy change after final integration = 0.000064526 Eh Total energy after final integration = -575.097627847 Eh Final COS-X integration done in = 9.840 sec Total Energy : -575.09762785 Eh -15649.20204 eV Last Energy change ... -3.9929e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 1 min 6 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097627846669 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000018930 -0.000024809 0.000080109 2 C : -0.000059254 0.000899680 -0.000928421 3 C : 0.000987758 -0.001102693 0.000223646 4 C : -0.001020886 -0.000944141 0.000204039 5 C : 0.000245903 0.000142497 0.000295287 6 C : 0.000385841 0.000810152 0.000275434 7 C : 0.000171922 -0.001055660 -0.000172287 8 C : 0.000451565 0.000747052 0.000051106 9 C : -0.000711821 0.000288329 0.000010892 10 C : 0.000654474 0.000172498 0.000112408 11 C : -0.000311221 0.000817401 0.000039329 12 C : -0.000278508 -0.000859328 -0.000116017 13 C : -0.000003312 0.000791354 0.000204436 14 C : -0.000389408 0.000522304 0.000435883 15 H : -0.000400332 -0.000049091 0.000071929 16 H : 0.000030095 -0.000039272 0.000069198 17 H : -0.000032052 -0.000053103 -0.000055266 18 H : 0.000009318 -0.000037968 -0.000039622 19 H : -0.000042608 -0.000005386 0.000127359 20 H : 0.000317248 -0.000053563 0.000104409 21 H : -0.000079652 0.000018466 0.000021176 22 H : 0.000013198 0.000016235 0.000002847 23 O : 0.000323671 -0.000559318 -0.000470158 Difference to translation invariance: : 0.0002430073 0.0004416366 0.0005477168 Norm of the cartesian gradient ... 0.0037134127 RMS gradient ... 0.0004470424 MAX gradient ... 0.0011026932 ------- TIMINGS ------- Total SCF gradient time ... 17.921 sec One electron gradient .... 0.198 sec ( 1.1%) Prescreening matrices .... 0.208 sec ( 1.2%) RI-J Coulomb gradient .... 1.668 sec ( 9.3%) COSX gradient .... 9.972 sec ( 55.6%) XC gradient .... 3.861 sec ( 21.5%) CPCM gradient .... 1.320 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.1%) Potential .... 1.304 sec ( 7.3%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097627847 Eh Current gradient norm .... 0.003713413 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 .... 0.982063292 Lowest eigenvalues of augmented Hessian: -0.000101315 0.002187089 0.020808451 0.022122709 0.022775210 Length of the computed step .... 0.191995322 The final length of the internal step .... 0.191995322 Converting the step to cartesian space: Initial RMS(Int)= 0.0171725837 Transforming coordinates: Iter 0: RMS(Cart)= 0.0369865464 RMS(Int)= 0.5621689291 Iter 1: RMS(Cart)= 0.0012413289 RMS(Int)= 0.0003482938 Iter 2: RMS(Cart)= 0.0000452409 RMS(Int)= 0.0000254438 Iter 3: RMS(Cart)= 0.0000037768 RMS(Int)= 0.0000010196 Iter 4: RMS(Cart)= 0.0000001342 RMS(Int)= 0.0000000804 Iter 5: RMS(Cart)= 0.0000000118 RMS(Int)= 0.0000000032 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000684754 0.0000050000 NO RMS gradient 0.0002245190 0.0001000000 NO MAX gradient 0.0007027350 0.0003000000 NO RMS step 0.0171725837 0.0020000000 NO MAX step 0.0873240581 0.0040000000 NO ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.40 Max(Dihed) 5.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0850 0.000050 -0.0001 1.0850 2. B(C 2,C 1) 1.4091 0.000568 -0.0015 1.4077 3. B(C 3,C 1) 1.4094 0.000456 -0.0012 1.4082 4. B(C 4,C 2) 1.4161 0.000142 0.0001 1.4162 5. B(C 5,C 4) 1.3719 0.000205 -0.0002 1.3717 6. B(C 6,C 5) 1.4033 0.000420 -0.0000 1.4033 7. B(C 7,C 6) 1.3824 -0.000498 -0.0001 1.3823 8. B(C 8,C 7) 1.3896 0.000483 -0.0001 1.3895 9. B(C 8,C 2) 1.4095 -0.000474 0.0004 1.4099 10. B(C 9,C 3) 1.4094 -0.000377 0.0001 1.4095 11. B(C 10,C 9) 1.3891 0.000365 0.0002 1.3893 12. B(C 11,C 10) 1.3822 -0.000479 -0.0000 1.3822 13. B(C 12,C 11) 1.4031 0.000539 -0.0003 1.4028 14. B(C 13,C 12) 1.3720 0.000223 -0.0003 1.3718 15. B(C 13,C 3) 1.4165 0.000329 -0.0002 1.4163 16. B(H 14,C 5) 1.0854 -0.000037 0.0001 1.0855 17. B(H 15,C 6) 1.0831 0.000008 0.0000 1.0832 18. B(H 16,C 7) 1.0855 -0.000011 0.0000 1.0856 19. B(H 17,C 8) 1.0864 0.000035 -0.0001 1.0864 20. B(H 18,C 11) 1.0830 0.000019 -0.0000 1.0830 21. B(H 19,C 12) 1.0854 -0.000036 0.0001 1.0855 22. B(H 20,C 9) 1.0863 0.000042 -0.0001 1.0862 23. B(H 21,C 10) 1.0856 0.000011 -0.0001 1.0856 24. B(O 22,C 13) 1.3777 0.000369 -0.0017 1.3760 25. B(O 22,C 4) 1.3781 0.000070 -0.0003 1.3777 26. A(H 0,C 1,C 3) 119.78 -0.000325 0.11 119.89 27. A(H 0,C 1,C 2) 119.79 -0.000331 0.12 119.91 28. A(C 2,C 1,C 3) 119.96 0.000633 0.22 120.18 29. A(C 1,C 2,C 8) 126.00 0.000587 -0.16 125.84 30. A(C 4,C 2,C 8) 115.15 -0.000163 0.06 115.21 31. A(C 1,C 2,C 4) 118.84 -0.000424 0.10 118.95 32. A(C 1,C 3,C 9) 125.96 0.000456 -0.12 125.84 33. A(C 1,C 3,C 13) 118.93 -0.000387 0.10 119.02 34. A(C 9,C 3,C 13) 115.11 -0.000069 0.03 115.13 35. A(C 5,C 4,O 22) 116.88 -0.000083 -0.15 116.73 36. A(C 2,C 4,O 22) 120.11 -0.000206 0.32 120.42 37. A(C 2,C 4,C 5) 122.97 0.000288 -0.13 122.84 38. A(C 4,C 5,C 6) 120.31 -0.000343 0.12 120.43 39. A(C 4,C 5,H 14) 118.46 -0.000276 -0.05 118.41 40. A(C 6,C 5,H 14) 121.22 0.000618 -0.07 121.15 41. A(C 5,C 6,C 7) 118.44 0.000044 -0.01 118.43 42. A(C 7,C 6,H 15) 121.34 -0.000028 0.04 121.38 43. A(C 5,C 6,H 15) 120.22 -0.000016 -0.03 120.19 44. A(C 6,C 7,H 16) 120.00 -0.000014 0.07 120.07 45. A(C 6,C 7,C 8) 120.91 0.000102 -0.05 120.85 46. A(C 8,C 7,H 16) 119.09 -0.000088 -0.01 119.08 47. A(C 7,C 8,H 17) 119.54 -0.000066 -0.03 119.51 48. A(C 2,C 8,H 17) 118.25 -0.000006 -0.00 118.25 49. A(C 2,C 8,C 7) 122.21 0.000071 0.03 122.24 50. A(C 3,C 9,C 10) 122.21 0.000071 0.02 122.23 51. A(C 10,C 9,H 20) 119.50 -0.000103 -0.02 119.49 52. A(C 3,C 9,H 20) 118.29 0.000031 -0.01 118.28 53. A(C 9,C 10,C 11) 120.97 0.000069 -0.04 120.93 54. A(C 11,C 10,H 21) 119.96 0.000018 0.05 120.01 55. A(C 9,C 10,H 21) 119.07 -0.000086 -0.01 119.07 56. A(C 10,C 11,C 12) 118.41 0.000121 -0.03 118.38 57. A(C 12,C 11,H 18) 120.32 0.000036 -0.05 120.27 58. A(C 10,C 11,H 18) 121.28 -0.000158 0.07 121.35 59. A(C 13,C 12,H 19) 118.57 -0.000133 -0.07 118.49 60. A(C 11,C 12,H 19) 121.14 0.000461 -0.02 121.11 61. A(C 11,C 12,C 13) 120.29 -0.000328 0.10 120.39 62. A(C 12,C 13,O 22) 116.93 0.000228 -0.22 116.71 63. A(C 3,C 13,O 22) 120.01 -0.000364 0.35 120.36 64. A(C 3,C 13,C 12) 123.01 0.000135 -0.09 122.92 65. A(C 4,O 22,C 13) 120.49 0.000703 0.40 120.89 66. D(C 4,C 2,C 1,C 3) -6.45 -0.000186 2.41 -4.04 67. D(C 8,C 2,C 1,H 0) 1.13 0.000077 -0.40 0.73 68. D(C 4,C 2,C 1,H 0) -178.56 0.000037 -0.50 -179.05 69. D(C 8,C 2,C 1,C 3) 173.24 -0.000145 2.50 175.75 70. D(C 13,C 3,C 1,H 0) 178.81 -0.000028 0.32 179.13 71. D(C 9,C 3,C 1,C 2) -173.08 0.000153 -2.65 -175.73 72. D(C 9,C 3,C 1,H 0) -0.97 -0.000070 0.25 -0.72 73. D(C 13,C 3,C 1,C 2) 6.70 0.000195 -2.59 4.12 74. D(O 22,C 4,C 2,C 8) 176.73 -0.000020 1.27 178.00 75. D(O 22,C 4,C 2,C 1) -3.55 0.000018 1.35 -2.20 76. D(C 5,C 4,C 2,C 1) 178.79 0.000061 0.50 179.28 77. D(C 5,C 4,C 2,C 8) -0.93 0.000022 0.41 -0.52 78. D(C 6,C 5,C 4,O 22) -176.33 0.000065 -1.40 -177.72 79. D(C 6,C 5,C 4,C 2) 1.41 0.000020 -0.56 0.85 80. D(H 14,C 5,C 4,C 2) -179.63 -0.000005 -0.09 -179.73 81. D(H 14,C 5,C 4,O 22) 2.63 0.000039 -0.93 1.70 82. D(H 15,C 6,C 5,H 14) 0.51 0.000027 -0.25 0.26 83. D(H 15,C 6,C 5,C 4) 179.44 -0.000009 0.22 179.66 84. D(C 7,C 6,C 5,H 14) -179.76 -0.000007 -0.20 -179.96 85. D(C 7,C 6,C 5,C 4) -0.82 -0.000043 0.27 -0.55 86. D(H 16,C 7,C 6,H 15) -0.43 -0.000016 0.12 -0.31 87. D(H 16,C 7,C 6,C 5) 179.84 0.000019 0.07 179.91 88. D(C 8,C 7,C 6,H 15) 179.58 -0.000007 0.16 179.75 89. D(C 8,C 7,C 6,C 5) -0.15 0.000028 0.12 -0.03 90. D(C 2,C 8,C 7,H 16) -179.40 0.000030 -0.20 -179.60 91. D(C 2,C 8,C 7,C 6) 0.59 0.000021 -0.25 0.35 92. D(H 17,C 8,C 2,C 4) -179.59 -0.000015 -0.17 -179.76 93. D(H 17,C 8,C 2,C 1) 0.71 -0.000053 -0.27 0.44 94. D(C 7,C 8,C 2,C 4) -0.07 -0.000046 -0.01 -0.07 95. D(H 17,C 8,C 7,C 6) -179.89 -0.000010 -0.08 -179.97 96. D(C 7,C 8,C 2,C 1) -179.76 -0.000084 -0.11 -179.87 97. D(H 17,C 8,C 7,H 16) 0.12 -0.000001 -0.04 0.09 98. D(H 20,C 9,C 3,C 13) -179.97 0.000039 -0.05 -180.03 99. D(H 20,C 9,C 3,C 1) -0.18 0.000079 0.01 -0.17 100. D(C 10,C 9,C 3,C 13) 0.64 0.000084 -0.27 0.38 101. D(C 10,C 9,C 3,C 1) -179.56 0.000123 -0.20 -179.76 102. D(H 21,C 10,C 9,H 20) -0.09 0.000004 0.06 -0.03 103. D(H 21,C 10,C 9,C 3) 179.28 -0.000040 0.28 179.56 104. D(C 11,C 10,C 9,H 20) 179.84 0.000008 0.07 179.91 105. D(C 11,C 10,C 9,C 3) -0.78 -0.000036 0.29 -0.50 106. D(H 18,C 11,C 10,H 21) 0.28 0.000014 -0.10 0.18 107. D(H 18,C 11,C 10,C 9) -179.65 0.000010 -0.11 -179.76 108. D(C 12,C 11,C 10,H 21) 179.94 -0.000030 0.04 179.98 109. D(C 12,C 11,C 10,C 9) 0.01 -0.000035 0.03 0.04 110. D(H 19,C 12,C 11,H 18) -0.48 -0.000026 0.22 -0.26 111. D(H 19,C 12,C 11,C 10) 179.85 0.000019 0.08 179.93 112. D(C 13,C 12,C 11,H 18) -179.47 0.000000 -0.21 -179.69 113. D(C 13,C 12,C 11,C 10) 0.86 0.000045 -0.35 0.51 114. D(O 22,C 13,C 12,H 19) -2.55 -0.000035 0.82 -1.73 115. D(C 3,C 13,C 12,H 19) 179.97 0.000027 -0.04 179.93 116. D(C 3,C 13,C 12,C 11) -1.00 0.000008 0.38 -0.63 117. D(O 22,C 13,C 3,C 9) -177.16 -0.000019 -0.93 -178.08 118. D(O 22,C 13,C 3,C 1) 3.04 -0.000057 -0.98 2.06 119. D(O 22,C 13,C 12,C 11) 176.47 -0.000054 1.23 177.71 120. D(C 12,C 13,C 3,C 9) 0.25 -0.000068 -0.07 0.18 121. D(C 12,C 13,C 3,C 1) -179.56 -0.000107 -0.12 -179.69 122. D(C 4,O 22,C 13,C 12) 169.24 -0.000135 3.99 173.23 123. D(C 4,O 22,C 13,C 3) -13.21 -0.000183 4.81 -8.40 124. D(C 13,O 22,C 4,C 5) -168.72 0.000181 -4.20 -172.92 125. D(C 13,O 22,C 4,C 2) 13.48 0.000212 -5.00 8.47 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.087185 -0.936887 -0.122166 C 0.014066 0.142068 -0.069661 C 1.293587 0.722735 0.017569 C -1.135744 0.950698 0.016805 C 1.401156 2.131960 0.105497 C 2.604997 2.781399 0.208112 C 3.805847 2.055321 0.212359 C 3.742055 0.677298 0.122687 C 2.518549 0.024943 0.031115 C -2.468591 0.492623 0.029757 C -3.549675 1.361266 0.113103 C -3.358404 2.727612 0.197939 C -2.044179 3.218322 0.197027 C -0.981661 2.355855 0.103216 H 2.603444 3.864753 0.275758 H 4.754645 2.572307 0.288113 H 4.654679 0.089443 0.122207 H 2.493741 -1.058946 -0.037859 H -4.196019 3.410605 0.267029 H -1.842907 4.283113 0.260681 H -2.645856 -0.577077 -0.034520 H -4.555518 0.952974 0.111966 O 0.272352 2.920245 0.059947 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.164756 -1.770460 -0.230859 1 C 6.0000 0 12.011 0.026581 0.268469 -0.131641 2 C 6.0000 0 12.011 2.444525 1.365772 0.033201 3 C 6.0000 0 12.011 -2.146244 1.796558 0.031757 4 C 6.0000 0 12.011 2.647801 4.028821 0.199360 5 C 6.0000 0 12.011 4.922730 5.256082 0.393274 6 C 6.0000 0 12.011 7.192008 3.883994 0.401301 7 C 6.0000 0 12.011 7.071460 1.279908 0.231845 8 C 6.0000 0 12.011 4.759369 0.047136 0.058799 9 C 6.0000 0 12.011 -4.664960 0.930923 0.056233 10 C 6.0000 0 12.011 -6.707913 2.572420 0.213735 11 C 6.0000 0 12.011 -6.346464 5.154439 0.374051 12 C 6.0000 0 12.011 -3.862938 6.081747 0.372326 13 C 6.0000 0 12.011 -1.855071 4.451920 0.195050 14 H 1.0000 0 1.008 4.919797 7.303325 0.521106 15 H 1.0000 0 1.008 8.984976 4.860956 0.544454 16 H 1.0000 0 1.008 8.796068 0.169022 0.230938 17 H 1.0000 0 1.008 4.712487 -2.001117 -0.071544 18 H 1.0000 0 1.008 -7.929326 6.445110 0.504611 19 H 1.0000 0 1.008 -3.482590 8.093910 0.492615 20 H 1.0000 0 1.008 -4.999942 -1.090518 -0.065232 21 H 1.0000 0 1.008 -8.608681 1.800861 0.211584 22 O 8.0000 0 15.999 0.514671 5.518464 0.113283 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084966058330 0.00000000 0.00000000 C 2 1 0 1.407820596671 119.86704374 0.00000000 C 2 1 3 1.408339926935 119.85268139 184.97363484 C 3 2 1 1.416056680920 118.90488457 180.94734889 C 5 3 2 1.371689620902 122.85317485 179.28411684 C 6 5 3 1.403298860589 120.41606492 0.85100330 C 7 6 5 1.382410334743 118.42978924 359.44991737 C 8 7 6 1.389575060083 120.85574114 359.96847580 C 4 2 1 1.409425764987 125.87531925 359.28201720 C 10 4 2 1.389327056677 122.22223245 180.22996602 C 11 10 4 1.382273994728 120.93257843 359.50309064 C 12 11 10 1.402849512353 118.38259573 0.04261027 C 13 12 11 1.371711883098 120.38232166 0.50468839 H 6 5 3 1.085465454022 118.42089783 180.27420621 H 7 6 5 1.083157833232 120.18807225 179.66533682 H 8 7 6 1.085566829221 120.06854567 179.91290852 H 9 8 7 1.086364819237 119.51720518 180.03104060 H 12 11 10 1.082982748262 121.35135438 180.23856466 H 13 12 11 1.085513986733 121.11661172 179.92973676 H 10 4 2 1.086192321704 118.28519437 359.82647534 H 11 10 4 1.085552037203 119.06355292 179.56404241 O 14 13 12 1.375848028997 116.75834644 177.69768554 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.050288714843 0.00000000 0.00000000 C 2 1 0 2.660395373401 119.86704374 0.00000000 C 2 1 3 2.661376765374 119.85268139 184.97363484 C 3 2 1 2.675959317048 118.90488457 180.94734889 C 5 3 2 2.592117724248 122.85317485 179.28411684 C 6 5 3 2.651850530557 120.41606492 0.85100330 C 7 6 5 2.612376937367 118.42978924 359.44991737 C 8 7 6 2.625916306084 120.85574114 359.96847580 C 4 2 1 2.663428701919 125.87531925 359.28201720 C 10 4 2 2.625447647566 122.22223245 180.22996602 C 11 10 4 2.612119292077 120.93257843 359.50309064 C 12 11 10 2.651001385453 118.38259573 0.04261027 C 13 12 11 2.592159793700 120.38232166 0.50468839 H 6 5 3 2.051232435934 118.42089783 180.27420621 H 7 6 5 2.046871664619 120.18807225 179.66533682 H 8 7 6 2.051424007298 120.06854567 179.91290852 H 9 8 7 2.052931989885 119.51720518 180.03104060 H 12 11 10 2.046540801976 121.35135438 180.23856466 H 13 12 11 2.051324149466 121.11661172 179.92973676 H 10 4 2 2.052606016789 118.28519437 359.82647534 H 11 10 4 2.051396054434 119.06355292 179.56404241 O 14 13 12 2.599975976699 116.75834644 177.69768554 ************************************************************ * 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 ... 6.085e-06 Time for diagonalization ... 0.037 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.024 sec Total time needed ... 0.062 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27668 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27668 Total number of batches ... 443 Average number of points per batch ... 62 Average number of grid points per atom ... 1203 Average number of shells per batch ... 124.72 (65.64%) Average number of basis functions per batch ... 335.04 (68.65%) Average number of large shells per batch ... 95.18 (76.31%) Average number of large basis fcns per batch ... 249.98 (74.61%) Maximum spatial batch extension ... 6.89, 14.95, 21.07 au Average spatial batch extension ... 0.30, 0.36, 0.56 au Time for grid setup = 0.145 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10177 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10177 Total number of batches ... 169 Average number of points per batch ... 60 Average number of grid points per atom ... 442 Average number of shells per batch ... 129.17 (67.99%) Average number of basis functions per batch ... 349.43 (71.61%) Average number of large shells per batch ... 100.43 (77.75%) Average number of large basis fcns per batch ... 267.22 (76.47%) Maximum spatial batch extension ... 6.70, 13.37, 25.07 au Average spatial batch extension ... 0.37, 0.48, 0.90 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12743 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12743 Total number of batches ... 211 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 126.25 (66.45%) Average number of basis functions per batch ... 338.68 (69.40%) Average number of large shells per batch ... 97.07 (76.89%) Average number of large basis fcns per batch ... 255.79 (75.52%) Maximum spatial batch extension ... 6.72, 14.72, 25.60 au Average spatial batch extension ... 0.31, 0.44, 0.78 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24217 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24217 Total number of batches ... 389 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 125.06 (65.82%) Average number of basis functions per batch ... 336.74 (69.00%) Average number of large shells per batch ... 95.98 (76.75%) Average number of large basis fcns per batch ... 252.74 (75.05%) Maximum spatial batch extension ... 6.89, 14.16, 20.38 au Average spatial batch extension ... 0.30, 0.39, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.435 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 698 GEPOL Volume ... 1455.8580 GEPOL Surface-area ... 761.0081 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 -575.0961216529 0.000000000000 0.00371326 0.00005591 0.0066821 0.007433871 1 -575.0967231884 -0.000601535443 0.00449360 0.00007656 0.0060272 0.006716763 2 -575.0977026643 -0.000979475902 0.00661687 0.00012245 0.0048151 0.005373987 3 -575.0988252634 -0.001122599113 0.01064974 0.00018449 0.0028808 0.003220135 *** 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 -575.09946031 -0.0006350443 0.000056 0.000056 0.000479 0.000004 *** Restarting incremental Fock matrix formation *** 5 -575.09946044 -0.0000001316 0.000017 0.000083 0.000340 0.000003 6 -575.09946042 0.0000000189 0.000036 0.000061 0.000110 0.000001 7 -575.09946046 -0.0000000419 0.000004 0.000028 0.000064 0.000001 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105261 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105261 Total number of batches ... 1656 Average number of points per batch ... 63 Average number of grid points per atom ... 4577 Average number of shells per batch ... 115.53 (60.81%) Average number of basis functions per batch ... 306.95 (62.90%) Average number of large shells per batch ... 86.72 (75.06%) Average number of large basis fcns per batch ... 224.99 (73.30%) Maximum spatial batch extension ... 6.79, 14.43, 22.25 au Average spatial batch extension ... 0.22, 0.25, 0.32 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001726724 Integrated number of electrons ... 95.999745799 Previous integrated no of electrons ... 96.020882935 Old exchange energy = -9.187338116 Eh New exchange energy = -9.187275256 Eh Exchange energy change after final integration = 0.000062860 Eh Total energy after final integration = -575.097670883 Eh Final COS-X integration done in = 9.843 sec Total Energy : -575.09767088 Eh -15649.20321 eV Last Energy change ... -4.5077e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 1 min 2 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097670882928 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000018557 -0.000037756 0.000096049 2 C : 0.000022871 0.001314737 -0.000478464 3 C : 0.000576823 -0.000925959 0.000021450 4 C : -0.000535251 -0.000763703 0.000029394 5 C : -0.000364221 0.000265365 0.000190065 6 C : 0.000352280 0.000370541 0.000156491 7 C : 0.000028773 -0.000787283 -0.000073082 8 C : 0.000505679 0.000560853 0.000037760 9 C : -0.000726250 0.000016959 -0.000073309 10 C : 0.000727002 -0.000131085 0.000006818 11 C : -0.000367934 0.000693381 0.000015374 12 C : -0.000032579 -0.000552121 0.000011614 13 C : 0.000117362 0.000357790 0.000095424 14 C : 0.000366888 0.000536515 0.000334100 15 H : -0.000406863 -0.000023342 0.000069614 16 H : 0.000033998 -0.000001049 0.000037369 17 H : -0.000056713 -0.000138808 -0.000053186 18 H : 0.000089323 -0.000020744 -0.000012952 19 H : 0.000043653 0.000077389 0.000090223 20 H : 0.000368657 -0.000007879 0.000101315 21 H : -0.000110717 0.000079851 0.000030104 22 H : 0.000070143 -0.000006581 0.000018960 23 O : -0.000071350 -0.000390343 -0.000248764 Difference to translation invariance: : 0.0006130163 0.0004867291 0.0004023675 Norm of the cartesian gradient ... 0.0030088261 RMS gradient ... 0.0003622201 MAX gradient ... 0.0013147373 ------- TIMINGS ------- Total SCF gradient time ... 17.939 sec One electron gradient .... 0.198 sec ( 1.1%) Prescreening matrices .... 0.207 sec ( 1.2%) RI-J Coulomb gradient .... 1.674 sec ( 9.3%) COSX gradient .... 9.961 sec ( 55.5%) XC gradient .... 3.852 sec ( 21.5%) CPCM gradient .... 1.309 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.1%) Potential .... 1.292 sec ( 7.2%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097670883 Eh Current gradient norm .... 0.003008826 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 .... 0.965993107 Lowest eigenvalues of augmented Hessian: -0.000087641 0.001064692 0.020709928 0.021765870 0.022780513 Length of the computed step .... 0.267670461 The final length of the internal step .... 0.267670461 Converting the step to cartesian space: Initial RMS(Int)= 0.0239411739 Transforming coordinates: Iter 0: RMS(Cart)= 0.0528003470 RMS(Int)= 1.4859274638 Iter 1: RMS(Cart)= 0.0024551178 RMS(Int)= 0.0006742842 Iter 2: RMS(Cart)= 0.0001237065 RMS(Int)= 0.0000676925 Iter 3: RMS(Cart)= 0.0000140586 RMS(Int)= 0.0000037571 Iter 4: RMS(Cart)= 0.0000007254 RMS(Int)= 0.0000004121 Iter 5: RMS(Cart)= 0.0000000839 RMS(Int)= 0.0000000227 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000430363 0.0000050000 NO RMS gradient 0.0001651558 0.0001000000 NO MAX gradient 0.0005565147 0.0003000000 NO RMS step 0.0239411739 0.0020000000 NO MAX step 0.1214611551 0.0040000000 NO ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.42 Max(Dihed) 6.96 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,H 0) 1.0850 0.000062 -0.0002 1.0848 2. B(C 2,C 1) 1.4078 -0.000190 -0.0010 1.4068 3. B(C 3,C 1) 1.4083 -0.000254 -0.0006 1.4077 4. B(C 4,C 2) 1.4161 0.000054 -0.0000 1.4160 5. B(C 5,C 4) 1.3717 -0.000091 -0.0001 1.3716 6. B(C 6,C 5) 1.4033 0.000279 -0.0001 1.4032 7. B(C 7,C 6) 1.3824 -0.000290 0.0001 1.3825 8. B(C 8,C 7) 1.3896 0.000401 -0.0003 1.3893 9. B(C 8,C 2) 1.4098 -0.000363 0.0006 1.4105 10. B(C 9,C 3) 1.4094 -0.000356 0.0003 1.4097 11. B(C 10,C 9) 1.3893 0.000365 0.0000 1.3893 12. B(C 11,C 10) 1.3823 -0.000250 0.0000 1.3823 13. B(C 12,C 11) 1.4028 0.000281 -0.0003 1.4025 14. B(C 13,C 12) 1.3717 -0.000223 0.0001 1.3718 15. B(C 13,C 3) 1.4162 0.000163 -0.0004 1.4158 16. B(H 14,C 5) 1.0855 -0.000004 0.0001 1.0856 17. B(H 15,C 6) 1.0832 0.000017 -0.0000 1.0832 18. B(H 16,C 7) 1.0856 -0.000001 0.0000 1.0856 19. B(H 17,C 8) 1.0864 0.000007 -0.0001 1.0863 20. B(H 18,C 11) 1.0830 0.000008 -0.0000 1.0829 21. B(H 19,C 12) 1.0855 0.000004 0.0001 1.0856 22. B(H 20,C 9) 1.0862 -0.000001 -0.0001 1.0861 23. B(H 21,C 10) 1.0856 -0.000012 -0.0000 1.0855 24. B(O 22,C 13) 1.3758 -0.000467 -0.0011 1.3748 25. B(O 22,C 4) 1.3776 -0.000322 -0.0001 1.3774 26. A(H 0,C 1,C 3) 119.85 -0.000259 0.14 120.00 27. A(H 0,C 1,C 2) 119.87 -0.000254 0.16 120.02 28. A(C 2,C 1,C 3) 120.09 0.000500 0.15 120.24 29. A(C 1,C 2,C 8) 125.88 0.000389 -0.19 125.69 30. A(C 4,C 2,C 8) 115.21 0.000063 0.04 115.25 31. A(C 1,C 2,C 4) 118.90 -0.000452 0.16 119.06 32. A(C 1,C 3,C 9) 125.88 0.000247 -0.13 125.75 33. A(C 1,C 3,C 13) 118.99 -0.000325 0.12 119.11 34. A(C 9,C 3,C 13) 115.14 0.000078 0.01 115.15 35. A(C 5,C 4,O 22) 116.79 -0.000187 -0.12 116.67 36. A(C 2,C 4,O 22) 120.34 0.000102 0.28 120.62 37. A(C 2,C 4,C 5) 122.85 0.000084 -0.14 122.72 38. A(C 4,C 5,C 6) 120.42 -0.000155 0.14 120.56 39. A(C 4,C 5,H 14) 118.42 -0.000402 0.02 118.45 40. A(C 6,C 5,H 14) 121.16 0.000557 -0.16 121.00 41. A(C 5,C 6,C 7) 118.43 0.000069 -0.02 118.41 42. A(C 7,C 6,H 15) 121.38 0.000013 0.04 121.42 43. A(C 5,C 6,H 15) 120.19 -0.000082 -0.02 120.17 44. A(C 6,C 7,H 16) 120.07 0.000124 0.05 120.12 45. A(C 6,C 7,C 8) 120.86 -0.000013 -0.05 120.80 46. A(C 8,C 7,H 16) 119.08 -0.000111 0.00 119.08 47. A(C 7,C 8,H 17) 119.52 -0.000081 -0.01 119.51 48. A(C 2,C 8,H 17) 118.25 0.000130 -0.03 118.22 49. A(C 2,C 8,C 7) 122.23 -0.000049 0.05 122.27 50. A(C 3,C 9,C 10) 122.22 -0.000087 0.05 122.27 51. A(C 10,C 9,H 20) 119.49 -0.000070 -0.01 119.49 52. A(C 3,C 9,H 20) 118.29 0.000157 -0.04 118.24 53. A(C 9,C 10,C 11) 120.93 -0.000015 -0.04 120.89 54. A(C 11,C 10,H 21) 120.00 0.000117 0.03 120.04 55. A(C 9,C 10,H 21) 119.06 -0.000102 0.01 119.08 56. A(C 10,C 11,C 12) 118.38 0.000108 -0.04 118.34 57. A(C 12,C 11,H 18) 120.27 -0.000047 -0.05 120.22 58. A(C 10,C 11,H 18) 121.35 -0.000061 0.09 121.44 59. A(C 13,C 12,H 19) 118.50 -0.000224 -0.04 118.45 60. A(C 11,C 12,H 19) 121.12 0.000405 -0.08 121.04 61. A(C 11,C 12,C 13) 120.38 -0.000181 0.13 120.51 62. A(C 12,C 13,O 22) 116.76 -0.000067 -0.20 116.56 63. A(C 3,C 13,O 22) 120.28 -0.000030 0.33 120.61 64. A(C 3,C 13,C 12) 122.94 0.000097 -0.10 122.84 65. A(C 4,O 22,C 13) 120.74 0.000186 0.42 121.15 66. D(C 4,C 2,C 1,C 3) -4.04 -0.000107 3.30 -0.73 67. D(C 8,C 2,C 1,H 0) 0.73 0.000059 -0.61 0.12 68. D(C 4,C 2,C 1,H 0) -179.05 0.000072 -0.88 -179.94 69. D(C 8,C 2,C 1,C 3) 175.75 -0.000120 3.58 179.32 70. D(C 13,C 3,C 1,H 0) 179.13 -0.000063 0.64 179.77 71. D(C 9,C 3,C 1,C 2) -175.73 0.000120 -3.73 -179.46 72. D(C 9,C 3,C 1,H 0) -0.72 -0.000059 0.46 -0.26 73. D(C 13,C 3,C 1,C 2) 4.11 0.000115 -3.55 0.57 74. D(O 22,C 4,C 2,C 8) 178.00 -0.000002 1.66 179.66 75. D(O 22,C 4,C 2,C 1) -2.19 -0.000013 1.91 -0.29 76. D(C 5,C 4,C 2,C 1) 179.28 0.000000 0.83 180.11 77. D(C 5,C 4,C 2,C 8) -0.52 0.000011 0.58 0.06 78. D(C 6,C 5,C 4,O 22) -177.72 0.000017 -1.81 -179.53 79. D(C 6,C 5,C 4,C 2) 0.85 0.000008 -0.77 0.09 80. D(H 14,C 5,C 4,C 2) -179.73 0.000005 -0.18 -179.91 81. D(H 14,C 5,C 4,O 22) 1.70 0.000015 -1.23 0.48 82. D(H 15,C 6,C 5,H 14) 0.26 0.000005 -0.30 -0.04 83. D(H 15,C 6,C 5,C 4) 179.67 -0.000003 0.30 179.97 84. D(C 7,C 6,C 5,H 14) -179.96 -0.000012 -0.24 -180.19 85. D(C 7,C 6,C 5,C 4) -0.55 -0.000020 0.37 -0.18 86. D(H 16,C 7,C 6,H 15) -0.31 -0.000000 0.13 -0.17 87. D(H 16,C 7,C 6,C 5) 179.91 0.000017 0.07 179.98 88. D(C 8,C 7,C 6,H 15) 179.75 -0.000005 0.23 179.98 89. D(C 8,C 7,C 6,C 5) -0.03 0.000012 0.16 0.13 90. D(C 2,C 8,C 7,H 16) -179.60 0.000005 -0.24 -179.84 91. D(C 2,C 8,C 7,C 6) 0.34 0.000009 -0.33 0.02 92. D(H 17,C 8,C 2,C 4) -179.77 -0.000033 -0.15 -179.91 93. D(H 17,C 8,C 2,C 1) 0.44 -0.000019 -0.41 0.03 94. D(C 7,C 8,C 2,C 4) -0.08 -0.000021 -0.03 -0.11 95. D(H 17,C 8,C 7,C 6) -179.97 0.000022 -0.21 -180.18 96. D(C 7,C 8,C 2,C 1) -179.87 -0.000007 -0.30 -180.17 97. D(H 17,C 8,C 7,H 16) 0.09 0.000017 -0.12 -0.03 98. D(H 20,C 9,C 3,C 13) 179.98 0.000042 -0.14 179.83 99. D(H 20,C 9,C 3,C 1) -0.17 0.000038 0.03 -0.14 100. D(C 10,C 9,C 3,C 13) 0.38 0.000045 -0.36 0.02 101. D(C 10,C 9,C 3,C 1) -179.77 0.000040 -0.18 -179.95 102. D(H 21,C 10,C 9,H 20) -0.03 -0.000007 0.12 0.09 103. D(H 21,C 10,C 9,C 3) 179.56 -0.000009 0.34 179.90 104. D(C 11,C 10,C 9,H 20) 179.91 -0.000020 0.18 180.10 105. D(C 11,C 10,C 9,C 3) -0.50 -0.000021 0.40 -0.10 106. D(H 18,C 11,C 10,H 21) 0.18 -0.000008 -0.07 0.11 107. D(H 18,C 11,C 10,C 9) -179.76 0.000004 -0.14 -179.90 108. D(C 12,C 11,C 10,H 21) 179.98 -0.000022 0.07 180.05 109. D(C 12,C 11,C 10,C 9) 0.04 -0.000009 0.00 0.05 110. D(H 19,C 12,C 11,H 18) -0.26 -0.000004 0.25 -0.02 111. D(H 19,C 12,C 11,C 10) 179.93 0.000009 0.11 180.04 112. D(C 13,C 12,C 11,H 18) -179.69 -0.000001 -0.29 -179.98 113. D(C 13,C 12,C 11,C 10) 0.50 0.000012 -0.43 0.07 114. D(O 22,C 13,C 12,H 19) -1.74 -0.000023 1.11 -0.64 115. D(C 3,C 13,C 12,H 19) 179.93 0.000014 -0.04 179.89 116. D(C 3,C 13,C 12,C 11) -0.63 0.000014 0.48 -0.15 117. D(O 22,C 13,C 3,C 9) -178.09 -0.000003 -1.26 -179.35 118. D(O 22,C 13,C 3,C 1) 2.05 0.000001 -1.43 0.62 119. D(O 22,C 13,C 12,C 11) 177.70 -0.000022 1.63 179.33 120. D(C 12,C 13,C 3,C 9) 0.18 -0.000041 -0.08 0.10 121. D(C 12,C 13,C 3,C 1) -179.68 -0.000037 -0.25 -179.93 122. D(C 4,O 22,C 13,C 12) 173.24 -0.000079 5.59 178.83 123. D(C 4,O 22,C 13,C 3) -8.39 -0.000112 6.70 -1.69 124. D(C 13,O 22,C 4,C 5) -172.92 0.000118 -5.95 -178.87 125. D(C 13,O 22,C 4,C 2) 8.47 0.000127 -6.96 1.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.086857 -0.939736 -0.066021 C 0.013953 0.138138 0.003165 C 1.292954 0.722142 0.058863 C -1.135664 0.949529 0.053974 C 1.400735 2.130930 0.150299 C 2.607332 2.780544 0.206910 C 3.808975 2.056579 0.173829 C 3.744261 0.678190 0.086965 C 2.519004 0.025477 0.030972 C -2.469111 0.493643 0.018342 C -3.551728 1.362849 0.072369 C -3.361277 2.728870 0.166511 C -2.046885 3.216755 0.205200 C -0.982259 2.353660 0.149039 H 2.608778 3.863791 0.277785 H 4.758622 2.575622 0.218392 H 4.656701 0.090692 0.059171 H 2.492664 -1.058195 -0.040021 H -4.198554 3.414263 0.210844 H -1.846709 4.281187 0.279330 H -2.645013 -0.575479 -0.057048 H -4.557372 0.955479 0.039586 O 0.270831 2.917699 0.178223 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.164137 -1.775843 -0.124761 1 C 6.0000 0 12.011 0.026368 0.261044 0.005982 2 C 6.0000 0 12.011 2.443329 1.364651 0.111234 3 C 6.0000 0 12.011 -2.146095 1.794349 0.101996 4 C 6.0000 0 12.011 2.647005 4.026873 0.284024 5 C 6.0000 0 12.011 4.927144 5.254467 0.391003 6 C 6.0000 0 12.011 7.197919 3.886371 0.328489 7 C 6.0000 0 12.011 7.075628 1.281594 0.164340 8 C 6.0000 0 12.011 4.760228 0.048144 0.058528 9 C 6.0000 0 12.011 -4.665944 0.932850 0.034661 10 C 6.0000 0 12.011 -6.711794 2.575411 0.136757 11 C 6.0000 0 12.011 -6.351892 5.156817 0.314660 12 C 6.0000 0 12.011 -3.868053 6.078785 0.387772 13 C 6.0000 0 12.011 -1.856200 4.447773 0.281644 14 H 1.0000 0 1.008 4.929875 7.301508 0.524938 15 H 1.0000 0 1.008 8.992491 4.867220 0.412701 16 H 1.0000 0 1.008 8.799889 0.171382 0.111818 17 H 1.0000 0 1.008 4.710452 -1.999698 -0.075628 18 H 1.0000 0 1.008 -7.934117 6.452023 0.398437 19 H 1.0000 0 1.008 -3.489775 8.090270 0.527856 20 H 1.0000 0 1.008 -4.998351 -1.087498 -0.107804 21 H 1.0000 0 1.008 -8.612185 1.805594 0.074807 22 O 8.0000 0 15.999 0.511797 5.513653 0.336793 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084786621588 0.00000000 0.00000000 C 2 1 0 1.407126892508 119.95913366 0.00000000 C 2 1 3 1.408032941657 119.93463226 180.79454558 C 3 2 1 1.415859741044 118.99335755 180.06308243 C 5 3 2 1.371525149527 122.74582498 180.11047688 C 6 5 3 1.403269216371 120.53144078 0.08469387 C 7 6 5 1.382638175405 118.40683241 359.81924053 C 8 7 6 1.389396757259 120.80681531 0.13099651 C 4 2 1 1.409674329343 125.80635666 359.74845211 C 10 4 2 1.389423562254 122.25943143 180.04551105 C 11 10 4 1.382442766299 120.89457933 359.90479180 C 12 11 10 1.402552372144 118.34024480 0.04718747 C 13 12 11 1.371683603624 120.48758523 0.07226456 H 6 5 3 1.085564570150 118.45698909 180.09496582 H 7 6 5 1.083153150625 120.17054687 179.96951492 H 8 7 6 1.085575309633 120.11860055 179.98097623 H 9 8 7 1.086313772175 119.51528869 179.81816866 H 12 11 10 1.082941956352 121.44343161 180.10216988 H 13 12 11 1.085624682705 121.04731422 180.03451068 H 10 4 2 1.086115602893 118.24808542 359.85718754 H 11 10 4 1.085515360449 119.07204807 179.90024335 O 14 13 12 1.374491229450 116.64843565 179.32169103 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049949628543 0.00000000 0.00000000 C 2 1 0 2.659084462517 119.95913366 0.00000000 C 2 1 3 2.660796647270 119.93463226 180.79454558 C 3 2 1 2.675587154618 118.99335755 180.06308243 C 5 3 2 2.591806918392 122.74582498 180.11047688 C 6 5 3 2.651794511104 120.53144078 0.08469387 C 7 6 5 2.612807493821 118.40683241 359.81924053 C 8 7 6 2.625579362578 120.80681531 0.13099651 C 4 2 1 2.663898420478 125.80635666 359.74845211 C 10 4 2 2.625630016677 122.25943143 180.04551105 C 11 10 4 2.612438224126 120.89457933 359.90479180 C 12 11 10 2.650439871834 118.34024480 0.04718747 C 13 12 11 2.592106353239 120.48758523 0.07226456 H 6 5 3 2.051419738272 118.45698909 180.09496582 H 7 6 5 2.046862815774 120.17054687 179.96951492 H 8 7 6 2.051440032953 120.11860055 179.98097623 H 9 8 7 2.052835524918 119.51528869 179.81816866 H 12 11 10 2.046463716439 121.44343161 180.10216988 H 13 12 11 2.051533334538 121.04731422 180.03451068 H 10 4 2 2.052461039246 118.24808542 359.85718754 H 11 10 4 2.051326745414 119.07204807 179.90024335 O 14 13 12 2.597411997138 116.64843565 179.32169103 ************************************************************ * 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 ... 6.015e-06 Time for diagonalization ... 0.036 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.059 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27673 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27673 Total number of batches ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 1203 Average number of shells per batch ... 124.60 (65.58%) Average number of basis functions per batch ... 335.09 (68.67%) Average number of large shells per batch ... 95.23 (76.43%) Average number of large basis fcns per batch ... 250.28 (74.69%) Maximum spatial batch extension ... 6.55, 14.96, 21.06 au Average spatial batch extension ... 0.29, 0.36, 0.51 au Time for grid setup = 0.119 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10182 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10182 Total number of batches ... 170 Average number of points per batch ... 59 Average number of grid points per atom ... 443 Average number of shells per batch ... 129.70 (68.26%) Average number of basis functions per batch ... 351.43 (72.02%) Average number of large shells per batch ... 101.17 (78.01%) Average number of large basis fcns per batch ... 269.35 (76.64%) Maximum spatial batch extension ... 6.70, 13.36, 35.81 au Average spatial batch extension ... 0.38, 0.49, 0.88 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12739 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12739 Total number of batches ... 210 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 126.71 (66.69%) Average number of basis functions per batch ... 341.29 (69.94%) Average number of large shells per batch ... 97.79 (77.17%) Average number of large basis fcns per batch ... 258.14 (75.64%) Maximum spatial batch extension ... 6.53, 14.72, 20.37 au Average spatial batch extension ... 0.31, 0.44, 0.70 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24221 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24221 Total number of batches ... 389 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 125.10 (65.84%) Average number of basis functions per batch ... 336.70 (69.00%) Average number of large shells per batch ... 95.74 (76.53%) Average number of large basis fcns per batch ... 251.62 (74.73%) Maximum spatial batch extension ... 6.38, 14.16, 20.45 au Average spatial batch extension ... 0.29, 0.39, 0.59 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.424 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 698 GEPOL Volume ... 1455.0915 GEPOL Surface-area ... 760.2536 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 -575.0927426964 0.000000000000 0.00507169 0.00008358 0.0098648 0.010578191 1 -575.0939517198 -0.001209023405 0.00679835 0.00010401 0.0088977 0.009556853 2 -575.0959219372 -0.001970217434 0.01203570 0.00016829 0.0071064 0.007645923 3 -575.0981802937 -0.002258356530 0.01848259 0.00025714 0.0042528 0.004583162 *** 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 -575.09945855 -0.0012782553 0.000097 0.000097 0.000747 0.000007 *** Restarting incremental Fock matrix formation *** 5 -575.09945889 -0.0000003379 0.000027 0.000129 0.000798 0.000009 6 -575.09945883 0.0000000589 0.000056 0.000093 0.000199 0.000003 7 -575.09945893 -0.0000001050 0.000006 0.000042 0.000086 0.000001 8 -575.09945894 -0.0000000051 0.000010 0.000030 0.000019 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) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105254 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105254 Total number of batches ... 1655 Average number of points per batch ... 63 Average number of grid points per atom ... 4576 Average number of shells per batch ... 115.34 (60.70%) Average number of basis functions per batch ... 306.20 (62.75%) Average number of large shells per batch ... 86.31 (74.83%) Average number of large basis fcns per batch ... 223.49 (72.99%) Maximum spatial batch extension ... 6.78, 14.66, 35.29 au Average spatial batch extension ... 0.21, 0.24, 0.32 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.001710394 Integrated number of electrons ... 95.999792791 Previous integrated no of electrons ... 96.020440194 Old exchange energy = -9.187513386 Eh New exchange energy = -9.187451519 Eh Exchange energy change after final integration = 0.000061867 Eh Total energy after final integration = -575.097686686 Eh Final COS-X integration done in = 9.667 sec Total Energy : -575.09768669 Eh -15649.20364 eV Last Energy change ... -8.1061e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 1 min 7 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097686685827 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000016711 -0.000004349 0.000090609 2 C : 0.000129922 0.001075263 -0.000166084 3 C : 0.000128170 -0.000363238 -0.000082721 4 C : -0.000141366 -0.000259065 -0.000057929 5 C : -0.000782299 0.000425062 0.000224904 6 C : 0.000173777 -0.000167525 0.000088345 7 C : 0.000038243 -0.000356829 -0.000028420 8 C : 0.000499009 0.000278752 0.000028336 9 C : -0.000511753 -0.000224695 -0.000151062 10 C : 0.000608315 -0.000310281 -0.000080341 11 C : -0.000344617 0.000478444 0.000029232 12 C : 0.000056580 -0.000153427 0.000054422 13 C : 0.000129238 -0.000045760 0.000072669 14 C : 0.001078919 0.000350008 0.000384520 15 H : -0.000257539 0.000001827 0.000073088 16 H : 0.000026525 0.000024725 -0.000014655 17 H : -0.000072865 -0.000190483 -0.000058802 18 H : 0.000119222 0.000004869 -0.000014840 19 H : 0.000141194 0.000169328 0.000040797 20 H : 0.000343703 0.000039544 0.000100664 21 H : -0.000092029 0.000128372 0.000002026 22 H : 0.000091529 -0.000002268 0.000025169 23 O : -0.000646913 -0.000403349 -0.000459256 Difference to translation invariance: : 0.0006982555 0.0004949231 0.0001006715 Norm of the cartesian gradient ... 0.0025699900 RMS gradient ... 0.0003093904 MAX gradient ... 0.0010789185 ------- TIMINGS ------- Total SCF gradient time ... 17.759 sec One electron gradient .... 0.194 sec ( 1.1%) Prescreening matrices .... 0.208 sec ( 1.2%) RI-J Coulomb gradient .... 1.673 sec ( 9.4%) COSX gradient .... 9.830 sec ( 55.4%) XC gradient .... 3.885 sec ( 21.9%) CPCM gradient .... 1.302 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.016 sec ( 0.1%) Potential .... 1.286 sec ( 7.2%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097686686 Eh Current gradient norm .... 0.002569990 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 .... 0.792763792 Lowest eigenvalues of augmented Hessian: -0.000222994 0.000352399 0.020774175 0.022404149 0.022815529 Length of the computed step .... 0.768865808 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000223 iter: 1 x= -0.000376 g= 3269.106050 f(x)= 0.501155 iter: 2 x= -0.000554 g= 1132.354797 f(x)= 0.201591 iter: 3 x= -0.000707 g= 464.633335 f(x)= 0.071034 iter: 4 x= -0.000778 g= 255.488520 f(x)= 0.018098 iter: 5 x= -0.000788 g= 200.718773 f(x)= 0.002044 iter: 6 x= -0.000788 g= 194.176004 f(x)= 0.000034 iter: 7 x= -0.000788 g= 194.067419 f(x)= 0.000000 iter: 8 x= -0.000788 g= 194.067388 f(x)= 0.000000 The output lambda is .... -0.000788 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0268328157 Transforming coordinates: Iter 0: RMS(Cart)= 0.0582895956 RMS(Int)= 2.5020182404 Iter 1: RMS(Cart)= 0.0031052495 RMS(Int)= 0.0008563931 Iter 2: RMS(Cart)= 0.0001726660 RMS(Int)= 0.0000938966 Iter 3: RMS(Cart)= 0.0000223916 RMS(Int)= 0.0000062745 Iter 4: RMS(Cart)= 0.0000013249 RMS(Int)= 0.0000007113 Iter 5: RMS(Cart)= 0.0000001673 RMS(Int)= 0.0000000502 Iter 6: RMS(Cart)= 0.0000000107 RMS(Int)= 0.0000000053 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000158029 0.0000050000 NO RMS gradient 0.0001883336 0.0001000000 NO MAX gradient 0.0012401016 0.0003000000 NO RMS step 0.0268328157 0.0020000000 NO MAX step 0.1364473332 0.0040000000 NO ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.19 Max(Dihed) 7.82 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0848 0.000025 -0.0002 1.0846 2. B(C 2,C 1) 1.4071 -0.000554 -0.0003 1.4068 3. B(C 3,C 1) 1.4080 -0.000504 0.0000 1.4080 4. B(C 4,C 2) 1.4159 -0.000092 -0.0001 1.4158 5. B(C 5,C 4) 1.3715 -0.000227 -0.0001 1.3715 6. B(C 6,C 5) 1.4033 0.000192 -0.0002 1.4031 7. B(C 7,C 6) 1.3826 -0.000060 0.0002 1.3829 8. B(C 8,C 7) 1.3894 0.000295 -0.0004 1.3890 9. B(C 8,C 2) 1.4104 -0.000065 0.0005 1.4110 10. B(C 9,C 3) 1.4097 -0.000221 0.0004 1.4100 11. B(C 10,C 9) 1.3894 0.000377 -0.0003 1.3892 12. B(C 11,C 10) 1.3824 -0.000014 0.0001 1.3826 13. B(C 12,C 11) 1.4026 0.000002 -0.0002 1.4023 14. B(C 13,C 12) 1.3717 -0.000448 0.0003 1.3720 15. B(C 13,C 3) 1.4157 -0.000139 -0.0003 1.4154 16. B(H 14,C 5) 1.0856 0.000024 0.0001 1.0856 17. B(H 15,C 6) 1.0832 0.000018 -0.0000 1.0831 18. B(H 16,C 7) 1.0856 0.000010 -0.0000 1.0856 19. B(H 17,C 8) 1.0863 -0.000024 -0.0000 1.0863 20. B(H 18,C 11) 1.0829 -0.000012 -0.0000 1.0829 21. B(H 19,C 12) 1.0856 0.000042 0.0001 1.0857 22. B(H 20,C 9) 1.0861 -0.000046 0.0000 1.0861 23. B(H 21,C 10) 1.0855 -0.000028 0.0000 1.0855 24. B(O 22,C 13) 1.3745 -0.001240 0.0004 1.3749 25. B(O 22,C 4) 1.3771 -0.000555 0.0001 1.3772 26. A(H 0,C 1,C 3) 119.93 -0.000109 0.10 120.03 27. A(H 0,C 1,C 2) 119.96 -0.000101 0.11 120.07 28. A(C 2,C 1,C 3) 120.10 0.000209 -0.00 120.10 29. A(C 1,C 2,C 8) 125.76 0.000143 -0.15 125.61 30. A(C 4,C 2,C 8) 115.25 0.000221 0.01 115.26 31. A(C 1,C 2,C 4) 118.99 -0.000363 0.14 119.13 32. A(C 1,C 3,C 9) 125.81 0.000130 -0.10 125.71 33. A(C 1,C 3,C 13) 119.05 -0.000241 0.09 119.14 34. A(C 9,C 3,C 13) 115.15 0.000110 0.00 115.15 35. A(C 5,C 4,O 22) 116.77 -0.000075 -0.04 116.72 36. A(C 2,C 4,O 22) 120.48 0.000229 0.13 120.62 37. A(C 2,C 4,C 5) 122.75 -0.000154 -0.08 122.67 38. A(C 4,C 5,C 6) 120.53 0.000119 0.09 120.62 39. A(C 4,C 5,H 14) 118.46 -0.000393 0.09 118.55 40. A(C 6,C 5,H 14) 121.01 0.000274 -0.18 120.83 41. A(C 5,C 6,C 7) 118.41 0.000030 -0.03 118.38 42. A(C 7,C 6,H 15) 121.42 0.000065 0.03 121.45 43. A(C 5,C 6,H 15) 120.17 -0.000095 -0.01 120.16 44. A(C 6,C 7,H 16) 120.12 0.000236 0.02 120.13 45. A(C 6,C 7,C 8) 120.81 -0.000137 -0.03 120.77 46. A(C 8,C 7,H 16) 119.07 -0.000099 0.02 119.09 47. A(C 7,C 8,H 17) 119.52 -0.000094 0.02 119.53 48. A(C 2,C 8,H 17) 118.23 0.000173 -0.05 118.17 49. A(C 2,C 8,C 7) 122.26 -0.000079 0.04 122.30 50. A(C 3,C 9,C 10) 122.26 -0.000154 0.06 122.32 51. A(C 10,C 9,H 20) 119.49 -0.000022 0.01 119.50 52. A(C 3,C 9,H 20) 118.25 0.000177 -0.06 118.19 53. A(C 9,C 10,C 11) 120.89 -0.000073 -0.04 120.86 54. A(C 11,C 10,H 21) 120.03 0.000157 0.01 120.05 55. A(C 9,C 10,H 21) 119.07 -0.000085 0.02 119.10 56. A(C 10,C 11,C 12) 118.34 0.000001 -0.04 118.30 57. A(C 12,C 11,H 18) 120.22 -0.000115 -0.03 120.19 58. A(C 10,C 11,H 18) 121.44 0.000115 0.07 121.51 59. A(C 13,C 12,H 19) 118.47 -0.000282 0.01 118.47 60. A(C 11,C 12,H 19) 121.05 0.000264 -0.11 120.94 61. A(C 11,C 12,C 13) 120.49 0.000018 0.10 120.59 62. A(C 12,C 13,O 22) 116.65 -0.000361 -0.07 116.58 63. A(C 3,C 13,O 22) 120.48 0.000263 0.18 120.66 64. A(C 3,C 13,C 12) 122.87 0.000098 -0.08 122.79 65. A(C 4,O 22,C 13) 120.87 -0.000100 0.19 121.06 66. D(C 4,C 2,C 1,C 3) -0.73 -0.000039 3.59 2.86 67. D(C 8,C 2,C 1,H 0) 0.12 0.000043 -0.74 -0.62 68. D(C 4,C 2,C 1,H 0) -179.94 0.000070 -1.07 -181.01 69. D(C 8,C 2,C 1,C 3) 179.32 -0.000065 3.93 183.25 70. D(C 13,C 3,C 1,H 0) 179.77 -0.000073 0.84 180.61 71. D(C 9,C 3,C 1,C 2) -179.46 0.000050 -4.03 -183.49 72. D(C 9,C 3,C 1,H 0) -0.25 -0.000058 0.63 0.38 73. D(C 13,C 3,C 1,C 2) 0.57 0.000036 -3.83 -3.26 74. D(O 22,C 4,C 2,C 8) 179.66 -0.000020 1.88 181.54 75. D(O 22,C 4,C 2,C 1) -0.29 -0.000043 2.17 1.89 76. D(C 5,C 4,C 2,C 1) -179.89 -0.000037 1.01 -178.88 77. D(C 5,C 4,C 2,C 8) 0.06 -0.000013 0.71 0.77 78. D(C 6,C 5,C 4,O 22) -179.53 0.000022 -2.02 -181.55 79. D(C 6,C 5,C 4,C 2) 0.08 0.000017 -0.90 -0.82 80. D(H 14,C 5,C 4,C 2) -179.91 0.000017 -0.25 -180.16 81. D(H 14,C 5,C 4,O 22) 0.48 0.000022 -1.38 -0.90 82. D(H 15,C 6,C 5,H 14) -0.04 -0.000012 -0.29 -0.33 83. D(H 15,C 6,C 5,C 4) 179.97 -0.000012 0.38 180.35 84. D(C 7,C 6,C 5,H 14) 179.81 -0.000013 -0.23 179.58 85. D(C 7,C 6,C 5,C 4) -0.18 -0.000014 0.43 0.25 86. D(H 16,C 7,C 6,H 15) -0.17 0.000008 0.12 -0.05 87. D(H 16,C 7,C 6,C 5) 179.98 0.000010 0.07 180.05 88. D(C 8,C 7,C 6,H 15) 179.98 0.000005 0.22 180.20 89. D(C 8,C 7,C 6,C 5) 0.13 0.000007 0.17 0.30 90. D(C 2,C 8,C 7,H 16) -179.83 -0.000008 -0.23 -180.07 91. D(C 2,C 8,C 7,C 6) 0.02 -0.000005 -0.33 -0.31 92. D(H 17,C 8,C 2,C 4) -179.91 -0.000025 -0.15 -180.06 93. D(H 17,C 8,C 2,C 1) 0.03 0.000000 -0.47 -0.44 94. D(C 7,C 8,C 2,C 4) -0.11 0.000007 -0.10 -0.21 95. D(H 17,C 8,C 7,C 6) 179.82 0.000029 -0.28 179.54 96. D(C 7,C 8,C 2,C 1) 179.83 0.000032 -0.42 179.41 97. D(H 17,C 8,C 7,H 16) -0.03 0.000025 -0.18 -0.22 98. D(H 20,C 9,C 3,C 13) 179.83 0.000017 -0.13 179.71 99. D(H 20,C 9,C 3,C 1) -0.14 0.000003 0.07 -0.07 100. D(C 10,C 9,C 3,C 13) 0.02 0.000006 -0.33 -0.31 101. D(C 10,C 9,C 3,C 1) -179.95 -0.000008 -0.13 -180.09 102. D(H 21,C 10,C 9,H 20) 0.09 -0.000007 0.14 0.23 103. D(H 21,C 10,C 9,C 3) 179.90 0.000004 0.35 180.25 104. D(C 11,C 10,C 9,H 20) -179.90 -0.000014 0.20 -179.70 105. D(C 11,C 10,C 9,C 3) -0.10 -0.000002 0.41 0.31 106. D(H 18,C 11,C 10,H 21) 0.11 -0.000019 -0.03 0.08 107. D(H 18,C 11,C 10,C 9) -179.90 -0.000012 -0.10 -179.99 108. D(C 12,C 11,C 10,H 21) -179.95 -0.000009 0.07 -179.88 109. D(C 12,C 11,C 10,C 9) 0.05 -0.000003 0.00 0.05 110. D(H 19,C 12,C 11,H 18) -0.02 0.000010 0.24 0.22 111. D(H 19,C 12,C 11,C 10) -179.97 0.000001 0.14 -179.83 112. D(C 13,C 12,C 11,H 18) -179.98 0.000014 -0.38 -180.36 113. D(C 13,C 12,C 11,C 10) 0.07 0.000004 -0.48 -0.40 114. D(O 22,C 13,C 12,H 19) -0.64 -0.000041 1.31 0.67 115. D(C 3,C 13,C 12,H 19) 179.89 0.000002 -0.03 179.85 116. D(C 3,C 13,C 12,C 11) -0.15 -0.000001 0.56 0.41 117. D(O 22,C 13,C 3,C 9) -179.35 0.000044 -1.54 -180.89 118. D(O 22,C 13,C 3,C 1) 0.63 0.000057 -1.72 -1.09 119. D(O 22,C 13,C 12,C 11) 179.32 -0.000044 1.90 181.23 120. D(C 12,C 13,C 3,C 9) 0.10 -0.000004 -0.15 -0.05 121. D(C 12,C 13,C 3,C 1) -179.92 0.000009 -0.34 -180.26 122. D(C 4,O 22,C 13,C 12) 178.84 -0.000094 6.28 185.12 123. D(C 4,O 22,C 13,C 3) -1.67 -0.000138 7.58 5.91 124. D(C 13,O 22,C 4,C 5) -178.88 0.000125 -6.72 -185.60 125. D(C 13,O 22,C 4,C 2) 1.50 0.000132 -7.82 -6.32 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.086983 -0.944545 -0.006545 C 0.013442 0.131677 0.083086 C 1.291798 0.719521 0.105107 C -1.135184 0.946701 0.095208 C 1.399152 2.127720 0.201063 C 2.605278 2.780261 0.205940 C 3.807112 2.059977 0.131108 C 3.743017 0.680962 0.047318 C 2.518194 0.025875 0.031354 C -2.467846 0.494836 0.006565 C -3.549953 1.365882 0.027400 C -3.359431 2.731495 0.131067 C -2.045707 3.215263 0.213563 C -0.981493 2.349639 0.199741 H 2.609196 3.863374 0.279806 H 4.756027 2.582083 0.141129 H 4.655363 0.095599 -0.011090 H 2.491160 -1.057578 -0.042595 H -4.195217 3.419881 0.148354 H -1.846766 4.279140 0.298918 H -2.642738 -0.573583 -0.080436 H -4.554853 0.960948 -0.040156 O 0.269812 2.907502 0.310776 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.164375 -1.784931 -0.012368 1 C 6.0000 0 12.011 0.025402 0.248833 0.157011 2 C 6.0000 0 12.011 2.441144 1.359697 0.198624 3 C 6.0000 0 12.011 -2.145187 1.789006 0.179917 4 C 6.0000 0 12.011 2.644014 4.020809 0.379954 5 C 6.0000 0 12.011 4.923261 5.253932 0.389170 6 C 6.0000 0 12.011 7.194399 3.892793 0.247759 7 C 6.0000 0 12.011 7.073276 1.286831 0.089417 8 C 6.0000 0 12.011 4.758697 0.048896 0.059250 9 C 6.0000 0 12.011 -4.663554 0.935105 0.012406 10 C 6.0000 0 12.011 -6.708438 2.581144 0.051778 11 C 6.0000 0 12.011 -6.348404 5.161777 0.247681 12 C 6.0000 0 12.011 -3.865825 6.075966 0.403575 13 C 6.0000 0 12.011 -1.854754 4.440175 0.377455 14 H 1.0000 0 1.008 4.930666 7.300718 0.528756 15 H 1.0000 0 1.008 8.987589 4.879430 0.266696 16 H 1.0000 0 1.008 8.797362 0.180655 -0.020958 17 H 1.0000 0 1.008 4.707610 -1.998533 -0.080492 18 H 1.0000 0 1.008 -7.927812 6.462638 0.280348 19 H 1.0000 0 1.008 -3.489882 8.086403 0.564872 20 H 1.0000 0 1.008 -4.994051 -1.083914 -0.152002 21 H 1.0000 0 1.008 -8.607424 1.815928 -0.075883 22 O 8.0000 0 15.999 0.509870 5.494383 0.587282 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084606505214 0.00000000 0.00000000 C 2 1 0 1.407209448385 119.99435591 0.00000000 C 2 1 3 1.408458176073 119.95973942 176.12803768 C 3 2 1 1.415541801528 119.04700436 178.99204392 C 5 3 2 1.371339632696 122.70526732 181.12342204 C 6 5 3 1.403144224734 120.58935941 359.18313812 C 7 6 5 1.383045067591 118.38386327 0.25196775 C 8 7 6 1.389094920234 120.78234139 0.29685317 C 4 2 1 1.409974618831 125.78982426 0.38631128 C 10 4 2 1.389283624138 122.29730039 179.91106109 C 11 10 4 1.382730208376 120.86492790 0.31478928 C 12 11 10 1.402393511143 118.30555515 0.05182499 C 13 12 11 1.371876484186 120.55956500 359.59540473 H 6 5 3 1.085635191767 118.56479370 179.84240211 H 7 6 5 1.083113692162 120.16306474 180.34663467 H 8 7 6 1.085558882379 120.13022381 180.04795358 H 9 8 7 1.086310000160 119.54306448 179.53712411 H 12 11 10 1.082918842994 121.51092101 180.00560362 H 13 12 11 1.085678564712 120.95145003 180.16795334 H 10 4 2 1.086128903751 118.19547161 359.92821570 H 11 10 4 1.085522979371 119.09314526 180.24671842 O 14 13 12 1.374519706450 116.69841578 181.22070217 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049609257924 0.00000000 0.00000000 C 2 1 0 2.659240470515 119.99435591 0.00000000 C 2 1 3 2.661600223861 119.95973942 176.12803768 C 3 2 1 2.674986336006 119.04700436 178.99204392 C 5 3 2 2.591456342388 122.70526732 181.12342204 C 6 5 3 2.651558311140 120.58935941 359.18313812 C 7 6 5 2.613576408618 118.38386327 0.25196775 C 8 7 6 2.625008973264 120.78234139 0.29685317 C 4 2 1 2.664465885371 125.78982426 0.38631128 C 10 4 2 2.625365571962 122.29730039 179.91106109 C 11 10 4 2.612981410930 120.86492790 0.31478928 C 12 11 10 2.650139668049 118.30555515 0.05182499 C 13 12 11 2.592470844677 120.55956500 359.59540473 H 6 5 3 2.051553193787 118.56479370 179.84240211 H 7 6 5 2.046788250087 120.16306474 180.34663467 H 8 7 6 2.051408989942 120.13022381 180.04795358 H 9 8 7 2.052828396841 119.54306448 179.53712411 H 12 11 10 2.046420038522 121.51092101 180.00560362 H 13 12 11 2.051635156774 120.95145003 180.16795334 H 10 4 2 2.052486174225 118.19547161 359.92821570 H 11 10 4 2.051341143089 119.09314526 180.24671842 O 14 13 12 2.597465810869 116.69841578 181.22070217 ************************************************************ * 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 ... 6.053e-06 Time for diagonalization ... 0.036 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.062 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27686 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27686 Total number of batches ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 124.18 (65.36%) Average number of basis functions per batch ... 333.19 (68.28%) Average number of large shells per batch ... 94.79 (76.34%) Average number of large basis fcns per batch ... 248.93 (74.71%) Maximum spatial batch extension ... 6.71, 14.92, 18.59 au Average spatial batch extension ... 0.29, 0.37, 0.52 au Time for grid setup = 0.130 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10183 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10183 Total number of batches ... 170 Average number of points per batch ... 59 Average number of grid points per atom ... 443 Average number of shells per batch ... 129.74 (68.28%) Average number of basis functions per batch ... 351.04 (71.94%) Average number of large shells per batch ... 100.78 (77.68%) Average number of large basis fcns per batch ... 268.09 (76.37%) Maximum spatial batch extension ... 6.70, 13.35, 30.36 au Average spatial batch extension ... 0.36, 0.49, 0.91 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12738 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12738 Total number of batches ... 210 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 128.21 (67.48%) Average number of basis functions per batch ... 346.79 (71.06%) Average number of large shells per batch ... 98.86 (77.10%) Average number of large basis fcns per batch ... 262.50 (75.70%) Maximum spatial batch extension ... 6.52, 14.68, 18.60 au Average spatial batch extension ... 0.33, 0.46, 0.75 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24218 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24218 Total number of batches ... 388 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 124.42 (65.48%) Average number of basis functions per batch ... 334.86 (68.62%) Average number of large shells per batch ... 95.92 (77.09%) Average number of large basis fcns per batch ... 252.24 (75.33%) Maximum spatial batch extension ... 7.06, 14.16, 17.62 au Average spatial batch extension ... 0.31, 0.39, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.425 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 712 GEPOL Volume ... 1455.6597 GEPOL Surface-area ... 760.7911 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 -575.0910697754 0.000000000000 0.00645695 0.00008694 0.0117628 0.011853394 1 -575.0925772553 -0.001507479923 0.00830527 0.00011415 0.0106069 0.010708157 2 -575.0950346175 -0.002457362168 0.01404858 0.00018519 0.0084717 0.008566911 3 -575.0978514883 -0.002816870769 0.02118890 0.00029442 0.0050726 0.005135485 *** 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 -575.09944464 -0.0015931469 0.000064 0.000064 0.000332 0.000007 *** Restarting incremental Fock matrix formation *** 5 -575.09944487 -0.0000002303 0.000040 0.000192 0.000662 0.000010 6 -575.09944469 0.0000001736 0.000088 0.000144 0.000177 0.000003 7 -575.09944493 -0.0000002420 0.000007 0.000049 0.000136 0.000002 8 -575.09944493 -0.0000000002 0.000012 0.000033 0.000033 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105229 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105229 Total number of batches ... 1655 Average number of points per batch ... 63 Average number of grid points per atom ... 4575 Average number of shells per batch ... 115.14 (60.60%) Average number of basis functions per batch ... 305.87 (62.68%) Average number of large shells per batch ... 86.27 (74.93%) Average number of large basis fcns per batch ... 223.33 (73.02%) Maximum spatial batch extension ... 7.10, 20.04, 38.94 au Average spatial batch extension ... 0.21, 0.24, 0.33 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.001676693 Integrated number of electrons ... 95.999875956 Previous integrated no of electrons ... 96.020034390 Old exchange energy = -9.187539530 Eh New exchange energy = -9.187475513 Eh Exchange energy change after final integration = 0.000064017 Eh Total energy after final integration = -575.097704224 Eh Final COS-X integration done in = 9.859 sec Total Energy : -575.09770422 Eh -15649.20412 eV Last Energy change ... -1.2027e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 1 min 8 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097704224444 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000015688 0.000077935 0.000072059 2 C : 0.000272800 0.000495748 0.000027185 3 C : -0.000242553 0.000209765 -0.000117847 4 C : 0.000021219 0.000235108 -0.000088632 5 C : -0.000932035 0.000576261 0.000333433 6 C : -0.000219307 -0.000595348 0.000034975 7 C : 0.000153167 0.000037354 -0.000026163 8 C : 0.000491843 0.000022551 0.000014691 9 C : -0.000267628 -0.000286059 -0.000167402 10 C : 0.000397393 -0.000265936 -0.000115017 11 C : -0.000310888 0.000294850 0.000006712 12 C : -0.000074683 0.000112418 0.000067902 13 C : 0.000038516 -0.000312353 0.000041765 14 C : 0.001565389 0.000060551 0.000388971 15 H : -0.000005168 0.000031216 0.000041165 16 H : -0.000003839 0.000042900 -0.000054531 17 H : -0.000077893 -0.000190902 -0.000071341 18 H : 0.000068312 0.000009921 -0.000028606 19 H : 0.000202613 0.000233383 0.000018084 20 H : 0.000239535 0.000069184 0.000076941 21 H : -0.000036950 0.000122993 -0.000029579 22 H : 0.000066468 0.000013062 0.000019469 23 O : -0.001135829 -0.000556729 -0.000639732 Difference to translation invariance: : 0.0001947921 0.0004378714 -0.0001954940 Norm of the cartesian gradient ... 0.0028441005 RMS gradient ... 0.0003423895 MAX gradient ... 0.0015653886 ------- TIMINGS ------- Total SCF gradient time ... 17.710 sec One electron gradient .... 0.196 sec ( 1.1%) Prescreening matrices .... 0.209 sec ( 1.2%) RI-J Coulomb gradient .... 1.669 sec ( 9.4%) COSX gradient .... 9.771 sec ( 55.2%) XC gradient .... 3.868 sec ( 21.8%) CPCM gradient .... 1.329 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.1%) Potential .... 1.312 sec ( 7.4%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097704224 Eh Current gradient norm .... 0.002844100 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 .... 0.909234306 Lowest eigenvalues of augmented Hessian: -0.000111209 0.000429927 0.020665317 0.021971195 0.022850963 Length of the computed step .... 0.457840984 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000111 iter: 1 x= -0.000239 g= 936.251226 f(x)= 0.119618 iter: 2 x= -0.000323 g= 440.689490 f(x)= 0.036904 iter: 3 x= -0.000346 g= 293.123803 f(x)= 0.006737 iter: 4 x= -0.000347 g= 264.473922 f(x)= 0.000337 iter: 5 x= -0.000347 g= 262.997832 f(x)= 0.000001 iter: 6 x= -0.000347 g= 262.993694 f(x)= 0.000000 iter: 7 x= -0.000347 g= 262.993694 f(x)= 0.000000 The output lambda is .... -0.000347 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0268328157 Transforming coordinates: Iter 0: RMS(Cart)= 0.0560692025 RMS(Int)= 0.5625218064 Iter 1: RMS(Cart)= 0.0031208036 RMS(Int)= 0.0008899024 Iter 2: RMS(Cart)= 0.0001659633 RMS(Int)= 0.0000906920 Iter 3: RMS(Cart)= 0.0000227218 RMS(Int)= 0.0000069740 Iter 4: RMS(Cart)= 0.0000013387 RMS(Int)= 0.0000006663 Iter 5: RMS(Cart)= 0.0000001677 RMS(Int)= 0.0000000583 Iter 6: RMS(Cart)= 0.0000000114 RMS(Int)= 0.0000000048 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000175386 0.0000050000 NO RMS gradient 0.0002270670 0.0001000000 NO MAX gradient 0.0017159612 0.0003000000 NO RMS step 0.0268328157 0.0020000000 NO MAX step 0.1370742974 0.0040000000 NO ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.43 Max(Dihed) 7.85 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0846 -0.000064 -0.0000 1.0846 2. B(C 2,C 1) 1.4072 -0.000597 0.0007 1.4079 3. B(C 3,C 1) 1.4085 -0.000359 0.0008 1.4092 4. B(C 4,C 2) 1.4155 -0.000233 -0.0002 1.4153 5. B(C 5,C 4) 1.3713 -0.000248 -0.0002 1.3712 6. B(C 6,C 5) 1.4031 0.000216 -0.0005 1.4026 7. B(C 7,C 6) 1.3830 0.000100 0.0006 1.3836 8. B(C 8,C 7) 1.3891 0.000235 -0.0006 1.3884 9. B(C 8,C 2) 1.4109 0.000217 0.0002 1.4111 10. B(C 9,C 3) 1.4100 -0.000063 0.0004 1.4103 11. B(C 10,C 9) 1.3893 0.000412 -0.0007 1.3886 12. B(C 11,C 10) 1.3827 0.000096 0.0004 1.3832 13. B(C 12,C 11) 1.4024 -0.000163 -0.0001 1.4023 14. B(C 13,C 12) 1.3719 -0.000406 0.0004 1.3723 15. B(C 13,C 3) 1.4152 -0.000454 -0.0000 1.4152 16. B(H 14,C 5) 1.0856 0.000048 0.0000 1.0856 17. B(H 15,C 6) 1.0831 0.000017 -0.0001 1.0830 18. B(H 16,C 7) 1.0856 0.000027 -0.0001 1.0855 19. B(H 17,C 8) 1.0863 -0.000023 0.0000 1.0863 20. B(H 18,C 11) 1.0829 -0.000030 0.0000 1.0829 21. B(H 19,C 12) 1.0857 0.000065 -0.0000 1.0856 22. B(H 20,C 9) 1.0861 -0.000061 0.0001 1.0862 23. B(H 21,C 10) 1.0855 -0.000036 0.0001 1.0856 24. B(O 22,C 13) 1.3745 -0.001716 0.0027 1.3773 25. B(O 22,C 4) 1.3768 -0.000650 0.0003 1.3771 26. A(H 0,C 1,C 3) 119.96 0.000045 -0.02 119.94 27. A(H 0,C 1,C 2) 119.99 0.000036 -0.01 119.99 28. A(C 2,C 1,C 3) 119.93 -0.000079 -0.29 119.64 29. A(C 1,C 2,C 8) 125.69 -0.000069 -0.02 125.67 30. A(C 4,C 2,C 8) 115.26 0.000286 -0.03 115.23 31. A(C 1,C 2,C 4) 119.05 -0.000216 0.05 119.10 32. A(C 1,C 3,C 9) 125.79 0.000153 -0.03 125.76 33. A(C 1,C 3,C 13) 119.06 -0.000191 0.02 119.08 34. A(C 9,C 3,C 13) 115.15 0.000038 0.01 115.16 35. A(C 5,C 4,O 22) 116.85 0.000160 0.12 116.97 36. A(C 2,C 4,O 22) 120.44 0.000186 -0.17 120.27 37. A(C 2,C 4,C 5) 122.71 -0.000345 0.05 122.75 38. A(C 4,C 5,C 6) 120.59 0.000365 -0.03 120.56 39. A(C 4,C 5,H 14) 118.56 -0.000229 0.17 118.73 40. A(C 6,C 5,H 14) 120.84 -0.000136 -0.15 120.70 41. A(C 5,C 6,C 7) 118.38 -0.000032 -0.02 118.37 42. A(C 7,C 6,H 15) 121.45 0.000101 0.01 121.46 43. A(C 5,C 6,H 15) 120.16 -0.000069 0.01 120.17 44. A(C 6,C 7,H 16) 120.13 0.000304 -0.05 120.08 45. A(C 6,C 7,C 8) 120.78 -0.000266 0.02 120.81 46. A(C 8,C 7,H 16) 119.09 -0.000037 0.03 119.11 47. A(C 7,C 8,H 17) 119.54 -0.000092 0.06 119.60 48. A(C 2,C 8,H 17) 118.18 0.000099 -0.05 118.13 49. A(C 2,C 8,C 7) 122.28 -0.000007 -0.01 122.26 50. A(C 3,C 9,C 10) 122.30 -0.000088 0.02 122.32 51. A(C 10,C 9,H 20) 119.51 0.000015 0.03 119.53 52. A(C 3,C 9,H 20) 118.20 0.000073 -0.05 118.14 53. A(C 9,C 10,C 11) 120.86 -0.000112 -0.02 120.85 54. A(C 11,C 10,H 21) 120.04 0.000145 -0.02 120.02 55. A(C 9,C 10,H 21) 119.09 -0.000034 0.03 119.13 56. A(C 10,C 11,C 12) 118.31 -0.000153 -0.00 118.30 57. A(C 12,C 11,H 18) 120.18 -0.000158 0.00 120.19 58. A(C 10,C 11,H 18) 121.51 0.000310 0.00 121.51 59. A(C 13,C 12,H 19) 118.49 -0.000302 0.10 118.59 60. A(C 11,C 12,H 19) 120.95 0.000083 -0.13 120.82 61. A(C 11,C 12,C 13) 120.56 0.000219 0.02 120.58 62. A(C 12,C 13,O 22) 116.70 -0.000534 0.21 116.90 63. A(C 3,C 13,O 22) 120.48 0.000439 -0.18 120.30 64. A(C 3,C 13,C 12) 122.82 0.000096 -0.04 122.78 65. A(C 4,O 22,C 13) 120.69 -0.000128 -0.43 120.26 66. D(C 4,C 2,C 1,C 3) 2.86 0.000020 3.47 6.33 67. D(C 8,C 2,C 1,H 0) -0.62 0.000031 -0.88 -1.50 68. D(C 4,C 2,C 1,H 0) 178.99 0.000041 -1.16 177.84 69. D(C 8,C 2,C 1,C 3) -176.75 0.000011 3.75 -173.00 70. D(C 13,C 3,C 1,H 0) -179.38 -0.000060 0.95 -178.43 71. D(C 9,C 3,C 1,C 2) 176.52 -0.000031 -3.83 172.69 72. D(C 9,C 3,C 1,H 0) 0.39 -0.000051 0.80 1.18 73. D(C 13,C 3,C 1,C 2) -3.25 -0.000040 -3.67 -6.92 74. D(O 22,C 4,C 2,C 8) -178.46 -0.000055 1.98 -176.48 75. D(O 22,C 4,C 2,C 1) 1.89 -0.000063 2.23 4.12 76. D(C 5,C 4,C 2,C 1) -178.88 -0.000021 0.96 -177.92 77. D(C 5,C 4,C 2,C 8) 0.77 -0.000013 0.71 1.49 78. D(C 6,C 5,C 4,O 22) 178.44 0.000059 -2.18 176.26 79. D(C 6,C 5,C 4,C 2) -0.82 0.000018 -0.94 -1.76 80. D(H 14,C 5,C 4,C 2) 179.84 0.000000 -0.22 179.62 81. D(H 14,C 5,C 4,O 22) -0.90 0.000041 -1.46 -2.36 82. D(H 15,C 6,C 5,H 14) -0.33 -0.000011 -0.26 -0.59 83. D(H 15,C 6,C 5,C 4) -179.65 -0.000028 0.47 -179.18 84. D(C 7,C 6,C 5,H 14) 179.58 0.000002 -0.24 179.34 85. D(C 7,C 6,C 5,C 4) 0.25 -0.000016 0.50 0.75 86. D(H 16,C 7,C 6,H 15) -0.05 0.000009 0.11 0.06 87. D(H 16,C 7,C 6,C 5) -179.95 -0.000004 0.08 -179.88 88. D(C 8,C 7,C 6,H 15) -179.80 0.000025 0.14 -179.66 89. D(C 8,C 7,C 6,C 5) 0.30 0.000012 0.11 0.41 90. D(C 2,C 8,C 7,H 16) 179.94 0.000007 -0.28 179.66 91. D(C 2,C 8,C 7,C 6) -0.31 -0.000008 -0.31 -0.62 92. D(H 17,C 8,C 2,C 4) 179.94 -0.000010 -0.13 179.81 93. D(H 17,C 8,C 2,C 1) -0.44 -0.000002 -0.40 -0.84 94. D(C 7,C 8,C 2,C 4) -0.21 0.000006 -0.09 -0.30 95. D(H 17,C 8,C 7,C 6) 179.54 0.000009 -0.27 179.27 96. D(C 7,C 8,C 2,C 1) 179.41 0.000014 -0.36 179.05 97. D(H 17,C 8,C 7,H 16) -0.22 0.000023 -0.23 -0.45 98. D(H 20,C 9,C 3,C 13) 179.71 -0.000012 -0.07 179.64 99. D(H 20,C 9,C 3,C 1) -0.07 -0.000020 0.09 0.01 100. D(C 10,C 9,C 3,C 13) -0.31 -0.000023 -0.26 -0.57 101. D(C 10,C 9,C 3,C 1) 179.91 -0.000032 -0.11 179.80 102. D(H 21,C 10,C 9,H 20) 0.23 -0.000001 0.13 0.36 103. D(H 21,C 10,C 9,C 3) -179.75 0.000010 0.32 -179.43 104. D(C 11,C 10,C 9,H 20) -179.70 -0.000006 0.20 -179.51 105. D(C 11,C 10,C 9,C 3) 0.31 0.000005 0.39 0.71 106. D(H 18,C 11,C 10,H 21) 0.07 -0.000020 0.01 0.09 107. D(H 18,C 11,C 10,C 9) -179.99 -0.000015 -0.06 -180.05 108. D(C 12,C 11,C 10,H 21) -179.88 0.000005 0.04 -179.84 109. D(C 12,C 11,C 10,C 9) 0.05 0.000010 -0.03 0.02 110. D(H 19,C 12,C 11,H 18) 0.21 0.000012 0.21 0.42 111. D(H 19,C 12,C 11,C 10) -179.83 -0.000012 0.18 -179.65 112. D(C 13,C 12,C 11,H 18) 179.64 0.000017 -0.42 179.22 113. D(C 13,C 12,C 11,C 10) -0.40 -0.000008 -0.45 -0.86 114. D(O 22,C 13,C 12,H 19) 0.66 -0.000051 1.40 2.07 115. D(C 3,C 13,C 12,H 19) 179.85 -0.000005 -0.02 179.83 116. D(C 3,C 13,C 12,C 11) 0.41 -0.000011 0.60 1.01 117. D(O 22,C 13,C 3,C 9) 179.11 0.000067 -1.71 177.40 118. D(O 22,C 13,C 3,C 1) -1.10 0.000076 -1.85 -2.94 119. D(O 22,C 13,C 12,C 11) -178.78 -0.000057 2.02 -176.76 120. D(C 12,C 13,C 3,C 9) -0.05 0.000027 -0.23 -0.28 121. D(C 12,C 13,C 3,C 1) 179.74 0.000036 -0.37 179.38 122. D(C 4,O 22,C 13,C 12) -174.87 -0.000079 6.27 -168.60 123. D(C 4,O 22,C 13,C 3) 5.92 -0.000121 7.66 13.58 124. D(C 13,O 22,C 4,C 5) 174.40 0.000078 -6.64 167.76 125. D(C 13,O 22,C 4,C 2) -6.32 0.000113 -7.85 -14.17 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.088082 -0.950747 0.048441 C 0.012364 0.123422 0.159898 C 1.290081 0.715128 0.148829 C -1.134093 0.942835 0.134871 C 1.396804 2.122753 0.249425 C 2.598812 2.780902 0.204449 C 3.799721 2.065183 0.090336 C 3.737504 0.685323 0.008859 C 2.515755 0.025973 0.030898 C -2.464534 0.495889 -0.003628 C -3.543737 1.369661 -0.015216 C -3.352203 2.735047 0.096028 C -2.040235 3.214464 0.220342 C -0.979142 2.344832 0.248243 H 2.604138 3.863780 0.281694 H 4.746511 2.590603 0.068657 H 4.649937 0.103802 -0.078120 H 2.489026 -1.057279 -0.046253 H -4.185930 3.426120 0.087347 H -1.843155 4.277776 0.315961 H -2.638956 -0.571871 -0.100528 H -4.547444 0.968360 -0.115480 O 0.270238 2.890675 0.441627 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.166451 -1.796652 0.091540 1 C 6.0000 0 12.011 0.023365 0.233235 0.302163 2 C 6.0000 0 12.011 2.437899 1.351395 0.281246 3 C 6.0000 0 12.011 -2.143125 1.781699 0.254868 4 C 6.0000 0 12.011 2.639577 4.011423 0.471345 5 C 6.0000 0 12.011 4.911043 5.255144 0.386352 6 C 6.0000 0 12.011 7.180432 3.902631 0.170711 7 C 6.0000 0 12.011 7.062859 1.295072 0.016742 8 C 6.0000 0 12.011 4.754088 0.049081 0.058389 9 C 6.0000 0 12.011 -4.657295 0.937094 -0.006856 10 C 6.0000 0 12.011 -6.696692 2.588284 -0.028755 11 C 6.0000 0 12.011 -6.334746 5.168490 0.181467 12 C 6.0000 0 12.011 -3.855485 6.074456 0.416386 13 C 6.0000 0 12.011 -1.850311 4.431090 0.469112 14 H 1.0000 0 1.008 4.921108 7.301487 0.532325 15 H 1.0000 0 1.008 8.969606 4.895531 0.129743 16 H 1.0000 0 1.008 8.787107 0.196156 -0.147625 17 H 1.0000 0 1.008 4.703577 -1.997967 -0.087405 18 H 1.0000 0 1.008 -7.910261 6.474428 0.165061 19 H 1.0000 0 1.008 -3.483058 8.083825 0.597080 20 H 1.0000 0 1.008 -4.986904 -1.080680 -0.189971 21 H 1.0000 0 1.008 -8.593424 1.829935 -0.218225 22 O 8.0000 0 15.999 0.510676 5.462584 0.834554 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084597692552 0.00000000 0.00000000 C 2 1 0 1.408118269633 119.96011909 0.00000000 C 2 1 3 1.409406239758 119.91007488 171.47234275 C 3 2 1 1.415245366164 119.06588384 177.84208034 C 5 3 2 1.371133304178 122.76507245 182.08731475 C 6 5 3 1.402660782230 120.55083786 358.24238419 C 7 6 5 1.383663588139 118.36899397 0.75099198 C 8 7 6 1.388487917869 120.81014997 0.40603033 C 4 2 1 1.410325063840 125.79269742 1.18329598 C 10 4 2 1.388629058779 122.31408177 179.80831077 C 11 10 4 1.383235136573 120.85250230 0.70609846 C 12 11 10 1.402339485277 118.30283817 0.00000000 C 13 12 11 1.372208039879 120.56966134 359.14474784 H 6 5 3 1.085642826965 118.73427346 179.62475005 H 7 6 5 1.083027131840 120.16868647 180.81687860 H 8 7 6 1.085479600424 120.07785726 180.12453172 H 9 8 7 1.086324350823 119.60706024 179.27088797 H 12 11 10 1.082938989019 121.51109746 179.94555038 H 13 12 11 1.085640759471 120.82920181 180.34884040 H 10 4 2 1.086243022149 118.14835133 0.00000000 H 11 10 4 1.085598262319 119.12490246 180.56726742 O 5 3 2 1.376878645504 120.19505048 4.13103423 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049592604406 0.00000000 0.00000000 C 2 1 0 2.660957893778 119.96011909 0.00000000 C 2 1 3 2.663391804583 119.91007488 171.47234275 C 3 2 1 2.674426154351 119.06588384 177.84208034 C 5 3 2 2.591066437994 122.76507245 182.08731475 C 6 5 3 2.650644737206 120.55083786 358.24238419 C 7 6 5 2.614745243061 118.36899397 0.75099198 C 8 7 6 2.623861905031 120.81014997 0.40603033 C 4 2 1 2.665128130462 125.79269742 1.18329598 C 10 4 2 2.624128622698 122.31408177 179.80831077 C 11 10 4 2.613935586941 120.85250230 0.70609846 C 12 11 10 2.650037573957 118.30283817 0.00000000 C 13 12 11 2.593097394136 120.56966134 359.14474784 H 6 5 3 2.051567622219 118.73427346 179.62475005 H 7 6 5 2.046624674784 120.16868647 180.81687860 H 8 7 6 2.051259168760 120.07785726 180.12453172 H 9 8 7 2.052855515665 119.60706024 179.27088797 H 12 11 10 2.046458108991 121.51109746 179.94555038 H 13 12 11 2.051563715222 120.82920181 180.34884040 H 10 4 2 2.052701826744 118.14835133 0.00000000 H 11 10 4 2.051483407244 119.12490246 180.56726742 O 5 3 2 2.601923559647 120.19505048 4.13103423 ************************************************************ * 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 ... 6.204e-06 Time for diagonalization ... 0.036 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.022 sec Total time needed ... 0.059 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27695 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27695 Total number of batches ... 444 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 124.19 (65.36%) Average number of basis functions per batch ... 333.14 (68.27%) Average number of large shells per batch ... 94.75 (76.30%) Average number of large basis fcns per batch ... 248.61 (74.63%) Maximum spatial batch extension ... 6.73, 14.54, 21.94 au Average spatial batch extension ... 0.31, 0.37, 0.59 au Time for grid setup = 0.120 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10184 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10184 Total number of batches ... 171 Average number of points per batch ... 59 Average number of grid points per atom ... 443 Average number of shells per batch ... 129.04 (67.92%) Average number of basis functions per batch ... 349.30 (71.58%) Average number of large shells per batch ... 100.70 (78.03%) Average number of large basis fcns per batch ... 268.17 (76.77%) Maximum spatial batch extension ... 6.94, 13.33, 30.36 au Average spatial batch extension ... 0.38, 0.54, 0.97 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12738 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12738 Total number of batches ... 209 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 128.11 (67.42%) Average number of basis functions per batch ... 346.96 (71.10%) Average number of large shells per batch ... 99.04 (77.31%) Average number of large basis fcns per batch ... 262.89 (75.77%) Maximum spatial batch extension ... 6.51, 14.63, 18.43 au Average spatial batch extension ... 0.37, 0.50, 0.87 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24220 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24220 Total number of batches ... 390 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 123.98 (65.25%) Average number of basis functions per batch ... 332.98 (68.23%) Average number of large shells per batch ... 94.98 (76.61%) Average number of large basis fcns per batch ... 249.02 (74.79%) Maximum spatial batch extension ... 7.04, 14.06, 18.70 au Average spatial batch extension ... 0.31, 0.38, 0.55 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.416 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 712 GEPOL Volume ... 1456.3517 GEPOL Surface-area ... 761.2138 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 -575.0912979939 0.000000000000 0.00640658 0.00007574 0.0112644 0.011629532 1 -575.0927536093 -0.001455615396 0.00753428 0.00011019 0.0101531 0.010505154 2 -575.0951221961 -0.002368586861 0.01077015 0.00017774 0.0081146 0.008410848 3 -575.0978424422 -0.002720246079 0.01646019 0.00029217 0.0048565 0.005038982 *** 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 -575.09938049 -0.0015380437 0.000133 0.000133 0.000494 0.000009 *** Restarting incremental Fock matrix formation *** 5 -575.09938116 -0.0000006783 0.000039 0.000340 0.000568 0.000008 6 -575.09938100 0.0000001652 0.000082 0.000219 0.000268 0.000003 7 -575.09938123 -0.0000002348 0.000006 0.000021 0.000089 0.000002 8 -575.09938124 -0.0000000012 0.000006 0.000018 0.000039 0.000001 **** 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) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105232 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105232 Total number of batches ... 1655 Average number of points per batch ... 63 Average number of grid points per atom ... 4575 Average number of shells per batch ... 114.91 (60.48%) Average number of basis functions per batch ... 305.46 (62.59%) Average number of large shells per batch ... 86.39 (75.18%) Average number of large basis fcns per batch ... 223.70 (73.23%) Maximum spatial batch extension ... 7.50, 13.94, 20.75 au Average spatial batch extension ... 0.21, 0.24, 0.30 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001622787 Integrated number of electrons ... 95.999956150 Previous integrated no of electrons ... 96.019552980 Old exchange energy = -9.187371964 Eh New exchange energy = -9.187302082 Eh Exchange energy change after final integration = 0.000069882 Eh Total energy after final integration = -575.097688575 Eh Final COS-X integration done in = 9.677 sec Total Energy : -575.09768857 Eh -15649.20370 eV Last Energy change ... -8.7223e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 1 min 7 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097688574655 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000035010 0.000109658 -0.000014757 2 C : 0.000307209 -0.000375341 0.000368763 3 C : -0.000447156 0.000679841 -0.000117839 4 C : -0.000022134 0.000532399 -0.000213030 5 C : -0.000664356 0.000591400 0.000130661 6 C : -0.000707802 -0.000756303 -0.000109329 7 C : 0.000234810 0.000378216 0.000061025 8 C : 0.000232937 -0.000199581 -0.000029592 9 C : 0.000099404 -0.000192031 -0.000101488 10 C : 0.000033961 0.000001502 -0.000073163 11 C : -0.000183521 0.000019569 0.000003371 12 C : -0.000308252 0.000230920 0.000090046 13 C : -0.000183023 -0.000370419 -0.000093039 14 C : 0.001225384 -0.000200426 0.000007752 15 H : 0.000299209 0.000056329 -0.000042423 16 H : -0.000068880 0.000053903 -0.000039235 17 H : -0.000098615 -0.000111082 -0.000059986 18 H : -0.000061815 0.000015416 -0.000045357 19 H : 0.000179703 0.000233717 0.000020120 20 H : 0.000041991 0.000064434 0.000010415 21 H : 0.000023809 0.000059213 -0.000066497 22 H : -0.000005988 0.000023156 0.000003834 23 O : -0.000286831 -0.000468127 -0.000077277 Difference to translation invariance: : -0.0003949647 0.0003763616 -0.0003870251 Norm of the cartesian gradient ... 0.0024699364 RMS gradient ... 0.0002973454 MAX gradient ... 0.0012253845 ------- TIMINGS ------- Total SCF gradient time ... 17.761 sec One electron gradient .... 0.195 sec ( 1.1%) Prescreening matrices .... 0.211 sec ( 1.2%) RI-J Coulomb gradient .... 1.679 sec ( 9.5%) COSX gradient .... 9.736 sec ( 54.8%) XC gradient .... 4.066 sec ( 22.9%) CPCM gradient .... 1.325 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.1%) Potential .... 1.308 sec ( 7.4%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097688575 Eh Current gradient norm .... 0.002469936 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 .... 0.991721606 Lowest eigenvalues of augmented Hessian: -0.000032374 0.001316216 0.020733467 0.021569127 0.022835596 Length of the computed step .... 0.129478480 The final length of the internal step .... 0.129478480 Converting the step to cartesian space: Initial RMS(Int)= 0.0115809073 Transforming coordinates: Iter 0: RMS(Cart)= 0.0260081724 RMS(Int)= 0.5620180623 Iter 1: RMS(Cart)= 0.0005894933 RMS(Int)= 0.0001616276 Iter 2: RMS(Cart)= 0.0000138536 RMS(Int)= 0.0000076327 Iter 3: RMS(Cart)= 0.0000007855 RMS(Int)= 0.0000002077 Iter 4: RMS(Cart)= 0.0000000183 RMS(Int)= 0.0000000108 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000156498 0.0000050000 NO RMS gradient 0.0001734394 0.0001000000 NO MAX gradient 0.0008406215 0.0003000000 NO RMS step 0.0115809073 0.0020000000 NO MAX step 0.0588452942 0.0040000000 NO ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.09 Max(Dihed) 3.37 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0846 -0.000092 0.0001 1.0847 2. B(C 2,C 1) 1.4081 -0.000280 0.0003 1.4084 3. B(C 3,C 1) 1.4094 0.000024 0.0000 1.4094 4. B(C 4,C 2) 1.4152 -0.000240 0.0002 1.4154 5. B(C 5,C 4) 1.3711 -0.000316 0.0002 1.3713 6. B(C 6,C 5) 1.4027 0.000090 -0.0001 1.4025 7. B(C 7,C 6) 1.3837 0.000192 -0.0001 1.3836 8. B(C 8,C 7) 1.3885 0.000052 -0.0001 1.3884 9. B(C 8,C 2) 1.4111 0.000313 -0.0003 1.4108 10. B(C 9,C 3) 1.4103 0.000124 -0.0000 1.4103 11. B(C 10,C 9) 1.3886 0.000249 -0.0003 1.3884 12. B(C 11,C 10) 1.3832 0.000118 -0.0000 1.3832 13. B(C 12,C 11) 1.4023 -0.000082 0.0000 1.4023 14. B(C 13,C 12) 1.3722 0.000029 -0.0000 1.3722 15. B(C 13,C 3) 1.4151 -0.000423 0.0003 1.4154 16. B(H 14,C 5) 1.0856 0.000060 -0.0001 1.0856 17. B(H 15,C 6) 1.0830 -0.000016 0.0000 1.0830 18. B(H 16,C 7) 1.0855 -0.000007 0.0000 1.0855 19. B(H 17,C 8) 1.0863 -0.000016 0.0000 1.0863 20. B(H 18,C 11) 1.0829 -0.000024 0.0000 1.0830 21. B(H 19,C 12) 1.0856 0.000039 -0.0001 1.0856 22. B(H 20,C 9) 1.0862 -0.000024 0.0000 1.0863 23. B(H 21,C 10) 1.0856 -0.000004 0.0000 1.0856 24. B(O 22,C 13) 1.3771 -0.000841 0.0011 1.3781 25. B(O 22,C 4) 1.3769 -0.000719 0.0008 1.3777 26. A(H 0,C 1,C 3) 119.91 0.000159 -0.02 119.89 27. A(H 0,C 1,C 2) 119.96 0.000171 -0.03 119.93 28. A(C 2,C 1,C 3) 119.58 -0.000345 0.00 119.58 29. A(C 1,C 2,C 8) 125.70 -0.000275 0.05 125.75 30. A(C 4,C 2,C 8) 115.23 0.000161 -0.02 115.20 31. A(C 1,C 2,C 4) 119.07 0.000113 -0.02 119.04 32. A(C 1,C 3,C 9) 125.79 0.000086 0.00 125.79 33. A(C 1,C 3,C 13) 119.05 -0.000114 0.01 119.05 34. A(C 9,C 3,C 13) 115.16 0.000029 -0.01 115.15 35. A(C 5,C 4,O 22) 117.01 0.000189 -0.00 117.01 36. A(C 2,C 4,O 22) 120.20 0.000105 -0.05 120.14 37. A(C 2,C 4,C 5) 122.77 -0.000294 0.06 122.82 38. A(C 4,C 5,C 6) 120.55 0.000420 -0.06 120.49 39. A(C 4,C 5,H 14) 118.73 0.000095 -0.01 118.73 40. A(C 6,C 5,H 14) 120.70 -0.000516 0.07 120.77 41. A(C 5,C 6,C 7) 118.37 -0.000099 0.01 118.38 42. A(C 7,C 6,H 15) 121.46 0.000145 -0.03 121.43 43. A(C 5,C 6,H 15) 120.17 -0.000046 0.02 120.19 44. A(C 6,C 7,H 16) 120.08 0.000242 -0.04 120.03 45. A(C 6,C 7,C 8) 120.81 -0.000248 0.03 120.84 46. A(C 8,C 7,H 16) 119.11 0.000006 0.01 119.12 47. A(C 7,C 8,H 17) 119.61 -0.000006 0.00 119.61 48. A(C 2,C 8,H 17) 118.14 -0.000053 0.01 118.15 49. A(C 2,C 8,C 7) 122.26 0.000059 -0.02 122.24 50. A(C 3,C 9,C 10) 122.31 0.000098 -0.03 122.29 51. A(C 10,C 9,H 20) 119.54 0.000004 0.00 119.54 52. A(C 3,C 9,H 20) 118.15 -0.000102 0.02 118.17 53. A(C 9,C 10,C 11) 120.85 -0.000140 0.03 120.88 54. A(C 11,C 10,H 21) 120.02 0.000107 -0.03 120.00 55. A(C 9,C 10,H 21) 119.12 0.000033 0.00 119.13 56. A(C 10,C 11,C 12) 118.30 -0.000216 0.03 118.33 57. A(C 12,C 11,H 18) 120.19 -0.000154 0.04 120.22 58. A(C 10,C 11,H 18) 121.51 0.000370 -0.06 121.45 59. A(C 13,C 12,H 19) 118.59 -0.000219 0.04 118.63 60. A(C 11,C 12,H 19) 120.83 -0.000158 0.02 120.85 61. A(C 11,C 12,C 13) 120.57 0.000377 -0.06 120.51 62. A(C 12,C 13,O 22) 116.95 -0.000229 0.04 116.99 63. A(C 3,C 13,O 22) 120.22 0.000377 -0.09 120.13 64. A(C 3,C 13,C 12) 122.79 -0.000148 0.04 122.83 65. A(C 4,O 22,C 13) 120.11 -0.000162 -0.04 120.07 66. D(C 4,C 2,C 1,C 3) 6.34 0.000107 -1.60 4.74 67. D(C 8,C 2,C 1,H 0) -1.49 -0.000007 0.26 -1.24 68. D(C 4,C 2,C 1,H 0) 177.84 -0.000001 0.39 178.23 69. D(C 8,C 2,C 1,C 3) -172.99 0.000101 -1.73 -174.72 70. D(C 13,C 3,C 1,H 0) -178.43 -0.000014 -0.26 -178.69 71. D(C 9,C 3,C 1,C 2) 172.69 -0.000082 1.77 174.46 72. D(C 9,C 3,C 1,H 0) 1.18 0.000025 -0.22 0.96 73. D(C 13,C 3,C 1,C 2) -6.92 -0.000121 1.72 -5.20 74. D(O 22,C 4,C 2,C 8) -176.47 -0.000013 -0.81 -177.28 75. D(O 22,C 4,C 2,C 1) 4.13 -0.000016 -0.93 3.20 76. D(C 5,C 4,C 2,C 1) -177.91 0.000003 -0.43 -178.34 77. D(C 5,C 4,C 2,C 8) 1.49 0.000005 -0.31 1.18 78. D(C 6,C 5,C 4,O 22) 176.26 -0.000008 0.88 177.14 79. D(C 6,C 5,C 4,C 2) -1.76 -0.000024 0.39 -1.36 80. D(H 14,C 5,C 4,C 2) 179.62 -0.000013 0.11 179.73 81. D(H 14,C 5,C 4,O 22) -2.36 0.000004 0.59 -1.76 82. D(H 15,C 6,C 5,H 14) -0.59 -0.000006 0.14 -0.45 83. D(H 15,C 6,C 5,C 4) -179.18 -0.000003 -0.15 -179.33 84. D(C 7,C 6,C 5,H 14) 179.34 0.000023 0.10 179.44 85. D(C 7,C 6,C 5,C 4) 0.75 0.000025 -0.19 0.56 86. D(H 16,C 7,C 6,H 15) 0.06 0.000004 -0.06 -0.00 87. D(H 16,C 7,C 6,C 5) -179.88 -0.000025 -0.02 -179.89 88. D(C 8,C 7,C 6,H 15) -179.66 0.000022 -0.12 -179.78 89. D(C 8,C 7,C 6,C 5) 0.41 -0.000006 -0.07 0.33 90. D(C 2,C 8,C 7,H 16) 179.66 0.000010 0.09 179.75 91. D(C 2,C 8,C 7,C 6) -0.62 -0.000007 0.15 -0.47 92. D(H 17,C 8,C 2,C 4) 179.81 0.000009 0.08 179.89 93. D(H 17,C 8,C 2,C 1) -0.84 0.000014 0.21 -0.63 94. D(C 7,C 8,C 2,C 4) -0.30 0.000006 0.03 -0.27 95. D(H 17,C 8,C 7,C 6) 179.27 -0.000010 0.10 179.38 96. D(C 7,C 8,C 2,C 1) 179.06 0.000012 0.16 179.22 97. D(H 17,C 8,C 7,H 16) -0.45 0.000008 0.05 -0.40 98. D(H 20,C 9,C 3,C 13) 179.64 -0.000031 0.07 179.71 99. D(H 20,C 9,C 3,C 1) 0.02 -0.000068 0.02 0.04 100. D(C 10,C 9,C 3,C 13) -0.57 -0.000053 0.18 -0.39 101. D(C 10,C 9,C 3,C 1) 179.81 -0.000090 0.14 179.95 102. D(H 21,C 10,C 9,H 20) 0.36 0.000003 -0.06 0.30 103. D(H 21,C 10,C 9,C 3) -179.43 0.000025 -0.18 -179.61 104. D(C 11,C 10,C 9,H 20) -179.50 -0.000001 -0.08 -179.58 105. D(C 11,C 10,C 9,C 3) 0.71 0.000021 -0.19 0.51 106. D(H 18,C 11,C 10,H 21) 0.09 -0.000009 0.04 0.12 107. D(H 18,C 11,C 10,C 9) 179.95 -0.000005 0.06 180.00 108. D(C 12,C 11,C 10,H 21) -179.84 0.000021 -0.04 -179.88 109. D(C 12,C 11,C 10,C 9) 0.02 0.000026 -0.02 0.00 110. D(H 19,C 12,C 11,H 18) 0.42 0.000013 -0.12 0.30 111. D(H 19,C 12,C 11,C 10) -179.65 -0.000017 -0.05 -179.70 112. D(C 13,C 12,C 11,H 18) 179.22 -0.000012 0.16 179.38 113. D(C 13,C 12,C 11,C 10) -0.86 -0.000042 0.24 -0.62 114. D(O 22,C 13,C 12,H 19) 2.07 0.000004 -0.55 1.52 115. D(C 3,C 13,C 12,H 19) 179.83 -0.000014 0.03 179.86 116. D(C 3,C 13,C 12,C 11) 1.01 0.000009 -0.25 0.75 117. D(O 22,C 13,C 3,C 9) 177.40 0.000008 0.64 178.04 118. D(O 22,C 13,C 3,C 1) -2.95 0.000043 0.68 -2.27 119. D(O 22,C 13,C 12,C 11) -176.75 0.000027 -0.83 -177.59 120. D(C 12,C 13,C 3,C 9) -0.28 0.000040 0.04 -0.24 121. D(C 12,C 13,C 3,C 1) 179.37 0.000075 0.08 179.45 122. D(C 4,O 22,C 13,C 12) -168.62 0.000030 -2.68 -171.30 123. D(C 4,O 22,C 13,C 3) 13.56 0.000059 -3.24 10.32 124. D(C 13,O 22,C 4,C 5) 167.76 -0.000063 2.90 170.67 125. D(C 13,O 22,C 4,C 2) -14.16 -0.000055 3.37 -10.79 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.088117 -0.947204 0.020786 C 0.012613 0.127791 0.124909 C 1.291147 0.717802 0.128828 C -1.134726 0.945762 0.117648 C 1.399996 2.125767 0.227752 C 2.604577 2.781003 0.205197 C 3.804776 2.061890 0.108863 C 3.740005 0.682491 0.025782 C 2.516798 0.025920 0.030586 C -2.466265 0.495460 0.002367 C -3.547002 1.366819 0.004402 C -3.357177 2.732653 0.110799 C -2.045024 3.215817 0.216610 C -0.981413 2.348774 0.226649 H 2.610743 3.863873 0.281443 H 4.753533 2.584181 0.102382 H 4.652446 0.099134 -0.047957 H 2.488944 -1.057378 -0.045804 H -4.193382 3.420809 0.113387 H -1.849445 4.279802 0.307007 H -2.640021 -0.572920 -0.089133 H -4.551250 0.963388 -0.080968 O 0.271626 2.900995 0.385144 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.166518 -1.789956 0.039279 1 C 6.0000 0 12.011 0.023835 0.241491 0.236044 2 C 6.0000 0 12.011 2.439914 1.356449 0.243449 3 C 6.0000 0 12.011 -2.144322 1.787232 0.222322 4 C 6.0000 0 12.011 2.645610 4.017117 0.430389 5 C 6.0000 0 12.011 4.921937 5.255334 0.387766 6 C 6.0000 0 12.011 7.189985 3.896408 0.205721 7 C 6.0000 0 12.011 7.067584 1.289720 0.048721 8 C 6.0000 0 12.011 4.756059 0.048983 0.057800 9 C 6.0000 0 12.011 -4.660566 0.936283 0.004473 10 C 6.0000 0 12.011 -6.702863 2.582913 0.008318 11 C 6.0000 0 12.011 -6.344145 5.163965 0.209381 12 C 6.0000 0 12.011 -3.864535 6.077013 0.409333 13 C 6.0000 0 12.011 -1.854602 4.438540 0.428305 14 H 1.0000 0 1.008 4.933590 7.301662 0.531851 15 H 1.0000 0 1.008 8.982875 4.883395 0.193475 16 H 1.0000 0 1.008 8.791848 0.187336 -0.090626 17 H 1.0000 0 1.008 4.703422 -1.998155 -0.086557 18 H 1.0000 0 1.008 -7.924344 6.464392 0.214271 19 H 1.0000 0 1.008 -3.494945 8.087654 0.580159 20 H 1.0000 0 1.008 -4.988917 -1.082661 -0.168437 21 H 1.0000 0 1.008 -8.600616 1.820539 -0.153007 22 O 8.0000 0 15.999 0.513298 5.482085 0.727817 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084713730343 0.00000000 0.00000000 C 2 1 0 1.408111158130 119.98938907 0.00000000 C 2 1 3 1.409083420550 119.94639266 173.46701178 C 3 2 1 1.415626854232 119.12723529 178.22865516 C 5 3 2 1.371443603627 122.79072006 181.65800341 C 6 5 3 1.402455966011 120.51821543 358.63846029 C 7 6 5 1.383416349518 118.38026056 0.56007749 C 8 7 6 1.388287147509 120.83764843 0.33004789 C 4 2 1 1.410339828581 125.72009420 0.96666635 C 10 4 2 1.388259190999 122.30748406 179.94296682 C 11 10 4 1.383060485328 120.87128494 0.51138334 C 12 11 10 1.402280116936 118.32667415 0.00000000 C 13 12 11 1.372272631764 120.53792205 359.38463945 H 6 5 3 1.085568561178 118.71268222 179.73361692 H 7 6 5 1.083036634460 120.18656165 180.66844121 H 8 7 6 1.085491154932 120.03809903 180.10822824 H 9 8 7 1.086345951580 119.60100564 179.37757346 H 12 11 10 1.082961242640 121.44845776 180.00203027 H 13 12 11 1.085581558058 120.83490895 180.30008527 H 10 4 2 1.086277084333 118.15960131 0.03712184 H 11 10 4 1.085613918122 119.12862254 180.39130421 O 5 3 2 1.378031390644 120.30065496 3.20604923 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049811884052 0.00000000 0.00000000 C 2 1 0 2.660944454985 119.98938907 0.00000000 C 2 1 3 2.662781764688 119.94639266 173.46701178 C 3 2 1 2.675147062324 119.12723529 178.22865516 C 5 3 2 2.591652818974 122.79072006 181.65800341 C 6 5 3 2.650257690644 120.51821543 358.63846029 C 7 6 5 2.614278029779 118.38026056 0.56007749 C 8 7 6 2.623482504035 120.83764843 0.33004789 C 4 2 1 2.665156031779 125.72009420 0.96666635 C 10 4 2 2.623429673887 122.30748406 179.94296682 C 11 10 4 2.613605543917 120.87128494 0.51138334 C 12 11 10 2.649925384052 118.32667415 0.00000000 C 13 12 11 2.593219455109 120.53792205 359.38463945 H 6 5 3 2.051427280221 118.71268222 179.73361692 H 7 6 5 2.046642632134 120.18656165 180.66844121 H 8 7 6 2.051281003616 120.03809903 180.10822824 H 9 8 7 2.052896335180 119.60100564 179.37757346 H 12 11 10 2.046500162240 121.44845776 180.00203027 H 13 12 11 2.051451840765 120.83490895 180.30008527 H 10 4 2 2.052766194944 118.15960131 0.03712184 H 11 10 4 2.051512992424 119.12862254 180.39130421 O 5 3 2 2.604101932263 120.30065496 3.20604923 ************************************************************ * 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 ... 6.126e-06 Time for diagonalization ... 0.037 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.024 sec Total time needed ... 0.063 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27701 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27701 Total number of batches ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 124.00 (65.26%) Average number of basis functions per batch ... 332.42 (68.12%) Average number of large shells per batch ... 94.65 (76.33%) Average number of large basis fcns per batch ... 248.93 (74.88%) Maximum spatial batch extension ... 6.70, 14.54, 21.94 au Average spatial batch extension ... 0.29, 0.37, 0.54 au Time for grid setup = 0.130 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10183 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10183 Total number of batches ... 171 Average number of points per batch ... 59 Average number of grid points per atom ... 443 Average number of shells per batch ... 129.52 (68.17%) Average number of basis functions per batch ... 350.22 (71.77%) Average number of large shells per batch ... 100.91 (77.91%) Average number of large basis fcns per batch ... 268.04 (76.54%) Maximum spatial batch extension ... 6.83, 13.34, 35.81 au Average spatial batch extension ... 0.38, 0.51, 0.93 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12745 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12745 Total number of batches ... 211 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 127.89 (67.31%) Average number of basis functions per batch ... 345.82 (70.87%) Average number of large shells per batch ... 98.39 (76.93%) Average number of large basis fcns per batch ... 260.68 (75.38%) Maximum spatial batch extension ... 6.51, 14.68, 27.90 au Average spatial batch extension ... 0.35, 0.50, 0.87 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24218 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24218 Total number of batches ... 390 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 124.38 (65.46%) Average number of basis functions per batch ... 334.22 (68.49%) Average number of large shells per batch ... 95.64 (76.89%) Average number of large basis fcns per batch ... 251.08 (75.12%) Maximum spatial batch extension ... 7.19, 14.07, 18.71 au Average spatial batch extension ... 0.31, 0.38, 0.55 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.430 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 713 GEPOL Volume ... 1455.6763 GEPOL Surface-area ... 760.7582 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 -575.0978405411 0.000000000000 0.00232683 0.00003521 0.0045203 0.005109766 1 -575.0981246832 -0.000284142058 0.00270579 0.00005153 0.0040769 0.004617218 2 -575.0985888152 -0.000464132008 0.00431097 0.00008148 0.0032562 0.003691789 3 -575.0991197308 -0.000530915589 0.00663636 0.00012186 0.0019503 0.002213039 *** 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 -575.09941944 -0.0002997096 0.000024 0.000024 0.000171 0.000001 *** Restarting incremental Fock matrix formation *** 5 -575.09941944 0.0000000020 0.000010 0.000055 0.000045 0.000001 6 -575.09941943 0.0000000091 0.000019 0.000043 0.000053 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105217 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105217 Total number of batches ... 1655 Average number of points per batch ... 63 Average number of grid points per atom ... 4575 Average number of shells per batch ... 115.15 (60.60%) Average number of basis functions per batch ... 306.10 (62.73%) Average number of large shells per batch ... 86.12 (74.79%) Average number of large basis fcns per batch ... 222.75 (72.77%) Maximum spatial batch extension ... 6.93, 19.55, 29.46 au Average spatial batch extension ... 0.21, 0.25, 0.32 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001645707 Integrated number of electrons ... 95.999922367 Previous integrated no of electrons ... 96.019763856 Old exchange energy = -9.187189965 Eh New exchange energy = -9.187123536 Eh Exchange energy change after final integration = 0.000066429 Eh Total energy after final integration = -575.097707317 Eh Final COS-X integration done in = 9.635 sec Total Energy : -575.09770732 Eh -15649.20421 eV Last Energy change ... -2.3271e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 57 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097707317413 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000040418 -0.000011011 -0.000035263 2 C : 0.000101279 -0.000416405 0.000150279 3 C : -0.000216276 0.000339840 -0.000116747 4 C : -0.000053525 0.000299793 -0.000110603 5 C : 0.000152963 0.000248738 0.000089549 6 C : -0.000164358 -0.000510231 -0.000054847 7 C : 0.000012666 0.000359728 0.000051221 8 C : -0.000106484 -0.000195182 -0.000047282 9 C : 0.000152364 -0.000071858 -0.000051476 10 C : -0.000154837 0.000109334 -0.000030286 11 C : 0.000104679 -0.000094447 0.000013300 12 C : -0.000031662 0.000208455 0.000051190 13 C : -0.000383054 -0.000212559 -0.000017519 14 C : 0.000039400 -0.000165382 0.000020954 15 H : 0.000245799 0.000020366 -0.000006596 16 H : -0.000048479 0.000019179 -0.000022583 17 H : -0.000077324 -0.000075619 -0.000048675 18 H : -0.000042311 -0.000000389 -0.000055901 19 H : 0.000101167 0.000166388 0.000026458 20 H : 0.000013485 0.000041414 0.000030034 21 H : -0.000025851 0.000036398 -0.000046803 22 H : -0.000004206 0.000031225 -0.000002907 23 O : 0.000244871 0.000265715 -0.000086919 Difference to translation invariance: : -0.0001801118 0.0003934914 -0.0003014205 Norm of the cartesian gradient ... 0.0012969125 RMS gradient ... 0.0001561299 MAX gradient ... 0.0005102307 ------- TIMINGS ------- Total SCF gradient time ... 18.614 sec One electron gradient .... 0.198 sec ( 1.1%) Prescreening matrices .... 0.209 sec ( 1.1%) RI-J Coulomb gradient .... 1.680 sec ( 9.0%) COSX gradient .... 10.009 sec ( 53.8%) XC gradient .... 4.542 sec ( 24.4%) CPCM gradient .... 1.334 sec ( 7.2%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.316 sec ( 7.1%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097707317 Eh Current gradient norm .... 0.001296912 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 .... 0.999790589 Lowest eigenvalues of augmented Hessian: -0.000005122 0.001609737 0.020292595 0.021820190 0.022846561 Length of the computed step .... 0.020468351 The final length of the internal step .... 0.020468351 Converting the step to cartesian space: Initial RMS(Int)= 0.0018307450 Transforming coordinates: Iter 0: RMS(Cart)= 0.0042405148 RMS(Int)= 0.7946042866 Iter 1: RMS(Cart)= 0.0000166528 RMS(Int)= 0.0000044068 Iter 2: RMS(Cart)= 0.0000000667 RMS(Int)= 0.0000000334 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000187428 0.0000050000 NO RMS gradient 0.0000927365 0.0001000000 YES MAX gradient 0.0004004889 0.0003000000 NO RMS step 0.0018307450 0.0020000000 YES MAX step 0.0090554160 0.0040000000 NO ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.13 Max(Dihed) 0.52 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0847 0.000032 -0.0000 1.0847 2. B(C 2,C 1) 1.4081 0.000020 -0.0002 1.4080 3. B(C 3,C 1) 1.4091 0.000120 -0.0002 1.4089 4. B(C 4,C 2) 1.4156 0.000080 -0.0000 1.4156 5. B(C 5,C 4) 1.3714 -0.000089 0.0001 1.3716 6. B(C 6,C 5) 1.4025 -0.000190 0.0002 1.4027 7. B(C 7,C 6) 1.3834 0.000156 -0.0002 1.3832 8. B(C 8,C 7) 1.3883 -0.000146 0.0002 1.3884 9. B(C 8,C 2) 1.4109 0.000102 -0.0001 1.4108 10. B(C 9,C 3) 1.4103 0.000081 -0.0001 1.4102 11. B(C 10,C 9) 1.3883 -0.000101 0.0001 1.3884 12. B(C 11,C 10) 1.3831 0.000087 -0.0002 1.3829 13. B(C 12,C 11) 1.4023 -0.000171 0.0001 1.4024 14. B(C 13,C 12) 1.3723 0.000167 -0.0001 1.3721 15. B(C 13,C 3) 1.4156 -0.000033 0.0001 1.4156 16. B(H 14,C 5) 1.0856 0.000031 -0.0000 1.0855 17. B(H 15,C 6) 1.0830 -0.000022 0.0000 1.0831 18. B(H 16,C 7) 1.0855 -0.000019 0.0000 1.0855 19. B(H 17,C 8) 1.0863 -0.000004 -0.0000 1.0863 20. B(H 18,C 11) 1.0830 -0.000002 0.0000 1.0830 21. B(H 19,C 12) 1.0856 0.000005 -0.0000 1.0856 22. B(H 20,C 9) 1.0863 0.000012 -0.0000 1.0862 23. B(H 21,C 10) 1.0856 0.000004 -0.0000 1.0856 24. B(O 22,C 13) 1.3785 0.000400 -0.0007 1.3777 25. B(O 22,C 4) 1.3780 0.000094 -0.0001 1.3779 26. A(H 0,C 1,C 3) 119.95 0.000079 -0.01 119.94 27. A(H 0,C 1,C 2) 119.99 0.000088 -0.01 119.98 28. A(C 2,C 1,C 3) 119.74 -0.000170 0.06 119.81 29. A(C 1,C 2,C 8) 125.67 -0.000270 0.03 125.70 30. A(C 4,C 2,C 8) 115.20 0.000025 0.00 115.20 31. A(C 1,C 2,C 4) 119.13 0.000245 -0.03 119.10 32. A(C 1,C 3,C 9) 125.72 -0.000082 0.00 125.72 33. A(C 1,C 3,C 13) 119.13 0.000048 0.00 119.13 34. A(C 9,C 3,C 13) 115.15 0.000035 -0.00 115.15 35. A(C 5,C 4,O 22) 116.89 0.000223 -0.06 116.83 36. A(C 2,C 4,O 22) 120.30 -0.000063 0.06 120.36 37. A(C 2,C 4,C 5) 122.79 -0.000160 0.01 122.80 38. A(C 4,C 5,C 6) 120.52 0.000203 -0.02 120.50 39. A(C 4,C 5,H 14) 118.71 0.000133 -0.04 118.67 40. A(C 6,C 5,H 14) 120.76 -0.000337 0.06 120.82 41. A(C 5,C 6,C 7) 118.38 -0.000055 0.01 118.39 42. A(C 7,C 6,H 15) 121.43 0.000096 -0.01 121.42 43. A(C 5,C 6,H 15) 120.19 -0.000041 0.00 120.19 44. A(C 6,C 7,H 16) 120.04 0.000090 -0.00 120.03 45. A(C 6,C 7,C 8) 120.84 -0.000036 0.00 120.84 46. A(C 8,C 7,H 16) 119.12 -0.000054 0.00 119.13 47. A(C 7,C 8,H 17) 119.60 -0.000003 -0.01 119.59 48. A(C 2,C 8,H 17) 118.14 -0.000018 0.01 118.15 49. A(C 2,C 8,C 7) 122.26 0.000022 0.00 122.26 50. A(C 3,C 9,C 10) 122.31 0.000060 -0.00 122.30 51. A(C 10,C 9,H 20) 119.53 -0.000025 -0.00 119.53 52. A(C 3,C 9,H 20) 118.16 -0.000034 0.01 118.17 53. A(C 9,C 10,C 11) 120.87 -0.000018 0.00 120.87 54. A(C 11,C 10,H 21) 120.00 0.000046 -0.00 120.00 55. A(C 9,C 10,H 21) 119.13 -0.000028 -0.00 119.13 56. A(C 10,C 11,C 12) 118.33 -0.000083 0.01 118.34 57. A(C 12,C 11,H 18) 120.22 -0.000100 0.01 120.24 58. A(C 10,C 11,H 18) 121.45 0.000184 -0.02 121.43 59. A(C 13,C 12,H 19) 118.62 -0.000097 -0.00 118.62 60. A(C 11,C 12,H 19) 120.83 -0.000112 0.03 120.86 61. A(C 11,C 12,C 13) 120.54 0.000209 -0.02 120.52 62. A(C 12,C 13,O 22) 116.89 0.000103 -0.05 116.84 63. A(C 3,C 13,O 22) 120.29 0.000098 0.04 120.33 64. A(C 3,C 13,C 12) 122.80 -0.000202 0.02 122.82 65. A(C 4,O 22,C 13) 120.39 -0.000156 0.13 120.52 66. D(C 4,C 2,C 1,C 3) 4.75 0.000038 0.10 4.85 67. D(C 8,C 2,C 1,H 0) -1.24 -0.000009 0.01 -1.23 68. D(C 4,C 2,C 1,H 0) 178.23 0.000008 -0.05 178.17 69. D(C 8,C 2,C 1,C 3) -174.72 0.000021 0.17 -174.55 70. D(C 13,C 3,C 1,H 0) -178.69 -0.000005 0.05 -178.64 71. D(C 9,C 3,C 1,C 2) 174.45 -0.000016 -0.20 174.25 72. D(C 9,C 3,C 1,H 0) 0.97 0.000013 -0.04 0.93 73. D(C 13,C 3,C 1,C 2) -5.21 -0.000034 -0.11 -5.32 74. D(O 22,C 4,C 2,C 8) -177.27 -0.000015 0.15 -177.12 75. D(O 22,C 4,C 2,C 1) 3.21 -0.000028 0.22 3.42 76. D(C 5,C 4,C 2,C 1) -178.34 -0.000021 0.12 -178.22 77. D(C 5,C 4,C 2,C 8) 1.18 -0.000008 0.06 1.24 78. D(C 6,C 5,C 4,O 22) 177.14 -0.000004 -0.12 177.02 79. D(C 6,C 5,C 4,C 2) -1.36 -0.000007 -0.03 -1.39 80. D(H 14,C 5,C 4,C 2) 179.73 0.000006 -0.00 179.73 81. D(H 14,C 5,C 4,O 22) -1.76 0.000009 -0.10 -1.87 82. D(H 15,C 6,C 5,H 14) -0.45 -0.000005 -0.01 -0.46 83. D(H 15,C 6,C 5,C 4) -179.33 0.000003 0.01 -179.32 84. D(C 7,C 6,C 5,H 14) 179.44 0.000010 -0.05 179.39 85. D(C 7,C 6,C 5,C 4) 0.56 0.000018 -0.03 0.53 86. D(H 16,C 7,C 6,H 15) -0.00 0.000004 0.00 0.00 87. D(H 16,C 7,C 6,C 5) -179.89 -0.000012 0.04 -179.85 88. D(C 8,C 7,C 6,H 15) -179.78 0.000002 0.01 -179.77 89. D(C 8,C 7,C 6,C 5) 0.33 -0.000013 0.05 0.38 90. D(C 2,C 8,C 7,H 16) 179.75 -0.000001 -0.01 179.74 91. D(C 2,C 8,C 7,C 6) -0.47 0.000001 -0.02 -0.49 92. D(H 17,C 8,C 2,C 4) 179.89 0.000006 -0.04 179.85 93. D(H 17,C 8,C 2,C 1) -0.63 0.000023 -0.10 -0.73 94. D(C 7,C 8,C 2,C 4) -0.26 0.000008 -0.03 -0.30 95. D(H 17,C 8,C 7,C 6) 179.38 0.000003 -0.02 179.36 96. D(C 7,C 8,C 2,C 1) 179.22 0.000026 -0.10 179.12 97. D(H 17,C 8,C 7,H 16) -0.40 0.000002 -0.01 -0.41 98. D(H 20,C 9,C 3,C 13) 179.71 -0.000016 0.04 179.75 99. D(H 20,C 9,C 3,C 1) 0.04 -0.000034 0.12 0.16 100. D(C 10,C 9,C 3,C 13) -0.39 -0.000023 0.05 -0.34 101. D(C 10,C 9,C 3,C 1) 179.94 -0.000041 0.13 180.08 102. D(H 21,C 10,C 9,H 20) 0.30 -0.000000 0.01 0.30 103. D(H 21,C 10,C 9,C 3) -179.61 0.000007 -0.00 -179.61 104. D(C 11,C 10,C 9,H 20) -179.58 -0.000001 0.02 -179.57 105. D(C 11,C 10,C 9,C 3) 0.51 0.000006 0.01 0.52 106. D(H 18,C 11,C 10,H 21) 0.12 -0.000001 -0.01 0.12 107. D(H 18,C 11,C 10,C 9) -180.00 -0.000001 -0.02 -180.01 108. D(C 12,C 11,C 10,H 21) -179.88 0.000012 -0.03 -179.91 109. D(C 12,C 11,C 10,C 9) 0.00 0.000012 -0.04 -0.04 110. D(H 19,C 12,C 11,H 18) 0.30 0.000007 0.01 0.31 111. D(H 19,C 12,C 11,C 10) -179.70 -0.000006 0.03 -179.67 112. D(C 13,C 12,C 11,H 18) 179.38 -0.000000 -0.01 179.38 113. D(C 13,C 12,C 11,C 10) -0.62 -0.000013 0.01 -0.60 114. D(O 22,C 13,C 12,H 19) 1.52 -0.000008 0.07 1.59 115. D(C 3,C 13,C 12,H 19) 179.85 -0.000013 0.03 179.89 116. D(C 3,C 13,C 12,C 11) 0.75 -0.000007 0.05 0.79 117. D(O 22,C 13,C 3,C 9) 178.04 0.000019 -0.12 177.92 118. D(O 22,C 13,C 3,C 1) -2.27 0.000035 -0.19 -2.46 119. D(O 22,C 13,C 12,C 11) -177.58 -0.000001 0.08 -177.50 120. D(C 12,C 13,C 3,C 9) -0.24 0.000025 -0.08 -0.32 121. D(C 12,C 13,C 3,C 1) 179.45 0.000041 -0.15 179.30 122. D(C 4,O 22,C 13,C 12) -171.29 -0.000044 0.48 -170.81 123. D(C 4,O 22,C 13,C 3) 10.33 -0.000034 0.52 10.85 124. D(C 13,O 22,C 4,C 5) 170.65 0.000045 -0.42 170.22 125. D(C 13,O 22,C 4,C 2) -10.81 0.000046 -0.52 -11.33 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.088388 -0.947842 0.023237 C 0.012468 0.126977 0.128692 C 1.291205 0.716564 0.131603 C -1.134859 0.944830 0.120871 C 1.399260 2.124461 0.231119 C 2.603097 2.781113 0.205532 C 3.803699 2.062695 0.105744 C 3.739862 0.683376 0.023121 C 2.517046 0.025671 0.030563 C -2.466278 0.495356 0.002647 C -3.546440 1.367735 0.001696 C -3.355821 2.733397 0.107754 C -2.043541 3.215895 0.217209 C -0.981113 2.347736 0.230668 H 2.607558 3.863896 0.282436 H 4.752150 2.585589 0.096974 H 4.652686 0.100806 -0.052514 H 2.490003 -1.057651 -0.045783 H -4.191754 3.421896 0.107732 H -1.847042 4.279672 0.307982 H -2.640664 -0.572882 -0.088941 H -4.550788 0.965078 -0.085913 O 0.271035 2.898261 0.394249 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.167029 -1.791162 0.043912 1 C 6.0000 0 12.011 0.023561 0.239952 0.243192 2 C 6.0000 0 12.011 2.440023 1.354109 0.248694 3 C 6.0000 0 12.011 -2.144573 1.785471 0.228413 4 C 6.0000 0 12.011 2.644218 4.014650 0.436751 5 C 6.0000 0 12.011 4.919140 5.255542 0.388399 6 C 6.0000 0 12.011 7.187950 3.897929 0.199828 7 C 6.0000 0 12.011 7.067315 1.291393 0.043693 8 C 6.0000 0 12.011 4.756528 0.048511 0.057756 9 C 6.0000 0 12.011 -4.660590 0.936087 0.005002 10 C 6.0000 0 12.011 -6.701800 2.584644 0.003206 11 C 6.0000 0 12.011 -6.341582 5.165371 0.203626 12 C 6.0000 0 12.011 -3.861732 6.077161 0.410466 13 C 6.0000 0 12.011 -1.854036 4.436578 0.435900 14 H 1.0000 0 1.008 4.927571 7.301706 0.533727 15 H 1.0000 0 1.008 8.980261 4.886056 0.183255 16 H 1.0000 0 1.008 8.792303 0.190495 -0.099238 17 H 1.0000 0 1.008 4.705423 -1.998670 -0.086517 18 H 1.0000 0 1.008 -7.921268 6.466446 0.203585 19 H 1.0000 0 1.008 -3.490403 8.087409 0.582002 20 H 1.0000 0 1.008 -4.990132 -1.082591 -0.168074 21 H 1.0000 0 1.008 -8.599742 1.823734 -0.162353 22 O 8.0000 0 15.999 0.512181 5.476920 0.745023 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084679533573 0.00000000 0.00000000 C 2 1 0 1.408115111398 119.96955483 0.00000000 C 2 1 3 1.409008377419 119.92834267 173.31541120 C 3 2 1 1.415540567227 119.07224017 178.17258921 C 5 3 2 1.371520742765 122.81183157 181.77188444 C 6 5 3 1.402685971055 120.49046052 358.61380481 C 7 6 5 1.383265918376 118.38929546 0.52910336 C 8 7 6 1.388491433714 120.84081767 0.38364028 C 4 2 1 1.410205552550 125.74978987 0.92631433 C 10 4 2 1.388450775555 122.29603280 180.07674370 C 11 10 4 1.382973993846 120.87486017 0.51710845 C 12 11 10 1.402449294662 118.33912840 359.96182823 C 13 12 11 1.372090793979 120.50483112 359.39938771 H 6 5 3 1.085520111387 118.67592644 179.72817117 H 7 6 5 1.083075903223 120.18844111 180.67680631 H 8 7 6 1.085521543176 120.03281028 180.15126838 H 9 8 7 1.086345114546 119.59802253 179.36198608 H 12 11 10 1.082966230206 121.42627250 179.98655861 H 13 12 11 1.085574934954 120.86578220 180.32963996 H 10 4 2 1.086246628865 118.16975070 0.15907432 H 11 10 4 1.085597630855 119.12696691 180.38803633 O 14 13 12 1.377574527076 116.87965641 182.49845534 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049747261521 0.00000000 0.00000000 C 2 1 0 2.660951925579 119.96955483 0.00000000 C 2 1 3 2.662639953722 119.92834267 173.31541120 C 3 2 1 2.674984003514 119.07224017 178.17258921 C 5 3 2 2.591798590817 122.81183157 181.77188444 C 6 5 3 2.650692337188 120.49046052 358.61380481 C 7 6 5 2.613993756117 118.38929546 0.52910336 C 8 7 6 2.623868549016 120.84081767 0.38364028 C 4 2 1 2.664902286855 125.74978987 0.92631433 C 10 4 2 2.623791716230 122.29603280 180.07674370 C 11 10 4 2.613442098703 120.87486017 0.51710845 C 12 11 10 2.650245083623 118.33912840 359.96182823 C 13 12 11 2.592875831495 120.50483112 359.39938771 H 6 5 3 2.051335723385 118.67592644 179.72817117 H 7 6 5 2.046716839341 120.18844111 180.67680631 H 8 7 6 2.051338429075 120.03281028 180.15126838 H 9 8 7 2.052894753416 119.59802253 179.36198608 H 12 11 10 2.046509587374 121.42627250 179.98655861 H 13 12 11 2.051439324912 120.86578220 180.32963996 H 10 4 2 2.052708642451 118.16975070 0.15907432 H 11 10 4 2.051482213950 119.12696691 180.38803633 O 14 13 12 2.603238585240 116.87965641 182.49845534 ************************************************************ * 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 ... 6.135e-06 Time for diagonalization ... 0.039 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.026 sec Total time needed ... 0.066 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27697 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27697 Total number of batches ... 444 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 124.19 (65.36%) Average number of basis functions per batch ... 332.89 (68.22%) Average number of large shells per batch ... 94.68 (76.24%) Average number of large basis fcns per batch ... 248.75 (74.72%) Maximum spatial batch extension ... 6.70, 14.54, 21.94 au Average spatial batch extension ... 0.30, 0.37, 0.57 au Time for grid setup = 0.144 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10182 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10182 Total number of batches ... 171 Average number of points per batch ... 59 Average number of grid points per atom ... 443 Average number of shells per batch ... 129.65 (68.24%) Average number of basis functions per batch ... 350.78 (71.88%) Average number of large shells per batch ... 101.00 (77.90%) Average number of large basis fcns per batch ... 268.57 (76.56%) Maximum spatial batch extension ... 6.84, 13.34, 35.81 au Average spatial batch extension ... 0.37, 0.53, 0.99 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12740 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12740 Total number of batches ... 209 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 127.89 (67.31%) Average number of basis functions per batch ... 345.82 (70.87%) Average number of large shells per batch ... 98.39 (76.93%) Average number of large basis fcns per batch ... 260.68 (75.38%) Maximum spatial batch extension ... 6.52, 14.68, 27.90 au Average spatial batch extension ... 0.35, 0.50, 0.88 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24220 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24220 Total number of batches ... 389 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 124.30 (65.42%) Average number of basis functions per batch ... 334.26 (68.50%) Average number of large shells per batch ... 95.48 (76.81%) Average number of large basis fcns per batch ... 250.68 (75.00%) Maximum spatial batch extension ... 7.19, 14.07, 18.71 au Average spatial batch extension ... 0.31, 0.38, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.467 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 714 GEPOL Volume ... 1456.2127 GEPOL Surface-area ... 761.1422 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 -575.0993818116 0.000000000000 0.00023458 0.00000326 0.0006584 0.000813607 1 -575.0993890341 -0.000007222496 0.00039643 0.00000592 0.0005939 0.000735106 2 -575.0994008250 -0.000011790926 0.00067526 0.00000955 0.0004740 0.000587984 *** 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 -575.09941430 -0.0000134783 0.000284 0.000284 0.000931 0.000014 *** Restarting incremental Fock matrix formation *** 4 -575.09942191 -0.0000076072 0.000004 0.000039 0.000046 0.000001 5 -575.09942192 -0.0000000128 0.000010 0.000029 0.000016 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) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105216 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 105216 Total number of batches ... 1655 Average number of points per batch ... 63 Average number of grid points per atom ... 4575 Average number of shells per batch ... 115.19 (60.62%) Average number of basis functions per batch ... 305.96 (62.70%) Average number of large shells per batch ... 86.28 (74.90%) Average number of large basis fcns per batch ... 223.27 (72.97%) Maximum spatial batch extension ... 6.93, 14.63, 21.56 au Average spatial batch extension ... 0.21, 0.25, 0.31 au Final grid set up in 0.8 sec Final integration ... done ( 1.3 sec) Change in XC energy ... 0.001639090 Integrated number of electrons ... 95.999926482 Previous integrated no of electrons ... 96.019717856 Old exchange energy = -9.187269212 Eh New exchange energy = -9.187202037 Eh Exchange energy change after final integration = 0.000067175 Eh Total energy after final integration = -575.097715672 Eh Final COS-X integration done in = 11.247 sec Total Energy : -575.09771567 Eh -15649.20443 eV Last Energy change ... -1.3876e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 57 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097715672303 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000031144 0.000030945 -0.000033641 2 C : 0.000046116 -0.000179501 0.000034326 3 C : -0.000086238 0.000201388 -0.000032901 4 C : -0.000043863 0.000193098 -0.000007959 5 C : -0.000138165 0.000128963 0.000016131 6 C : -0.000160027 -0.000249237 -0.000004957 7 C : 0.000061310 0.000107220 -0.000018118 8 C : 0.000024909 -0.000051938 -0.000021701 9 C : 0.000031320 -0.000044368 -0.000063633 10 C : -0.000028979 0.000069660 -0.000036880 11 C : -0.000001891 0.000012393 0.000011544 12 C : -0.000044265 0.000092249 -0.000010664 13 C : -0.000092826 -0.000106724 0.000012816 14 C : 0.000298575 -0.000022732 0.000069521 15 H : 0.000150216 0.000001069 -0.000001380 16 H : -0.000026053 0.000020172 -0.000029612 17 H : -0.000049040 -0.000078706 -0.000042189 18 H : -0.000042302 0.000000831 -0.000046901 19 H : 0.000090921 0.000144579 0.000018652 20 H : 0.000040262 0.000047231 0.000028741 21 H : -0.000016994 0.000054695 -0.000030682 22 H : 0.000001362 0.000034459 -0.000000380 23 O : -0.000197584 -0.000012723 -0.000130100 Difference to translation invariance: : -0.0002143797 0.0003930230 -0.0003199674 Norm of the cartesian gradient ... 0.0007377449 RMS gradient ... 0.0000888141 MAX gradient ... 0.0002985755 ------- TIMINGS ------- Total SCF gradient time ... 20.734 sec One electron gradient .... 0.195 sec ( 0.9%) Prescreening matrices .... 0.227 sec ( 1.1%) RI-J Coulomb gradient .... 1.689 sec ( 8.1%) COSX gradient .... 11.545 sec ( 55.7%) XC gradient .... 4.967 sec ( 24.0%) CPCM gradient .... 1.386 sec ( 6.7%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.369 sec ( 6.6%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097715672 Eh Current gradient norm .... 0.000737745 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 .... 0.999611763 Lowest eigenvalues of augmented Hessian: -0.000002400 0.001296254 0.019964688 0.021083053 0.022710254 Length of the computed step .... 0.027873398 The final length of the internal step .... 0.027873398 Converting the step to cartesian space: Initial RMS(Int)= 0.0024930725 Transforming coordinates: Iter 0: RMS(Cart)= 0.0047934031 RMS(Int)= 0.0024872011 Iter 1: RMS(Cart)= 0.0000280215 RMS(Int)= 0.0000076689 Iter 2: RMS(Cart)= 0.0000001530 RMS(Int)= 0.0000000891 Iter 3: RMS(Cart)= 0.0000000020 RMS(Int)= 0.0000000006 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000083549 0.0000050000 NO RMS gradient 0.0000522547 0.0001000000 YES MAX gradient 0.0002359926 0.0003000000 YES RMS step 0.0024930725 0.0020000000 NO MAX step 0.0127898604 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.10 Max(Dihed) 0.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0847 -0.000011 0.0000 1.0847 2. B(C 2,C 1) 1.4081 -0.000027 0.0002 1.4083 3. B(C 3,C 1) 1.4090 0.000044 0.0000 1.4090 4. B(C 4,C 2) 1.4155 -0.000031 -0.0000 1.4155 5. B(C 5,C 4) 1.3715 -0.000031 0.0000 1.3716 6. B(C 6,C 5) 1.4027 -0.000012 0.0000 1.4027 7. B(C 7,C 6) 1.3833 0.000055 -0.0000 1.3832 8. B(C 8,C 7) 1.3885 -0.000015 0.0000 1.3885 9. B(C 8,C 2) 1.4108 0.000076 -0.0001 1.4106 10. B(C 9,C 3) 1.4102 0.000004 -0.0000 1.4102 11. B(C 10,C 9) 1.3885 0.000002 0.0000 1.3885 12. B(C 11,C 10) 1.3830 0.000051 0.0000 1.3830 13. B(C 12,C 11) 1.4024 -0.000093 0.0001 1.4026 14. B(C 13,C 12) 1.3721 -0.000037 -0.0001 1.3720 15. B(C 13,C 3) 1.4156 -0.000097 0.0001 1.4156 16. B(H 14,C 5) 1.0855 0.000010 -0.0000 1.0855 17. B(H 15,C 6) 1.0831 -0.000001 0.0000 1.0831 18. B(H 16,C 7) 1.0855 0.000007 -0.0000 1.0855 19. B(H 17,C 8) 1.0863 -0.000005 0.0000 1.0864 20. B(H 18,C 11) 1.0830 -0.000009 0.0000 1.0830 21. B(H 19,C 12) 1.0856 0.000017 -0.0000 1.0855 22. B(H 20,C 9) 1.0862 -0.000010 0.0000 1.0863 23. B(H 21,C 10) 1.0856 -0.000005 0.0000 1.0856 24. B(O 22,C 13) 1.3776 -0.000236 0.0002 1.3778 25. B(O 22,C 4) 1.3778 -0.000066 -0.0000 1.3778 26. A(H 0,C 1,C 3) 119.93 0.000064 -0.03 119.89 27. A(H 0,C 1,C 2) 119.97 0.000060 -0.03 119.94 28. A(C 2,C 1,C 3) 119.76 -0.000126 -0.02 119.74 29. A(C 1,C 2,C 8) 125.72 -0.000097 0.05 125.77 30. A(C 4,C 2,C 8) 115.20 0.000048 -0.01 115.19 31. A(C 1,C 2,C 4) 119.07 0.000049 -0.04 119.03 32. A(C 1,C 3,C 9) 125.75 0.000003 0.02 125.77 33. A(C 1,C 3,C 13) 119.10 0.000002 -0.02 119.08 34. A(C 9,C 3,C 13) 115.15 -0.000005 -0.00 115.14 35. A(C 5,C 4,O 22) 116.88 0.000102 0.01 116.88 36. A(C 2,C 4,O 22) 120.29 0.000022 -0.06 120.23 37. A(C 2,C 4,C 5) 122.81 -0.000124 0.04 122.85 38. A(C 4,C 5,C 6) 120.49 0.000139 -0.04 120.45 39. A(C 4,C 5,H 14) 118.68 0.000070 -0.01 118.66 40. A(C 6,C 5,H 14) 120.82 -0.000209 0.06 120.88 41. A(C 5,C 6,C 7) 118.39 -0.000032 0.01 118.40 42. A(C 7,C 6,H 15) 121.42 0.000071 -0.02 121.40 43. A(C 5,C 6,H 15) 120.19 -0.000039 0.01 120.20 44. A(C 6,C 7,H 16) 120.03 0.000091 -0.03 120.01 45. A(C 6,C 7,C 8) 120.84 -0.000062 0.02 120.86 46. A(C 8,C 7,H 16) 119.13 -0.000029 0.01 119.14 47. A(C 7,C 8,H 17) 119.60 -0.000008 0.01 119.61 48. A(C 2,C 8,H 17) 118.15 -0.000023 0.01 118.16 49. A(C 2,C 8,C 7) 122.25 0.000031 -0.01 122.24 50. A(C 3,C 9,C 10) 122.30 0.000028 -0.01 122.28 51. A(C 10,C 9,H 20) 119.53 -0.000003 0.01 119.54 52. A(C 3,C 9,H 20) 118.17 -0.000025 0.01 118.18 53. A(C 9,C 10,C 11) 120.87 -0.000033 0.01 120.88 54. A(C 11,C 10,H 21) 120.00 0.000051 -0.01 119.98 55. A(C 9,C 10,H 21) 119.13 -0.000018 0.01 119.13 56. A(C 10,C 11,C 12) 118.34 -0.000059 0.02 118.35 57. A(C 12,C 11,H 18) 120.23 -0.000091 0.03 120.26 58. A(C 10,C 11,H 18) 121.43 0.000150 -0.04 121.38 59. A(C 13,C 12,H 19) 118.62 -0.000073 0.03 118.65 60. A(C 11,C 12,H 19) 120.87 -0.000031 0.01 120.87 61. A(C 11,C 12,C 13) 120.50 0.000104 -0.04 120.47 62. A(C 12,C 13,O 22) 116.88 -0.000085 0.05 116.93 63. A(C 3,C 13,O 22) 120.26 0.000121 -0.08 120.18 64. A(C 3,C 13,C 12) 122.83 -0.000035 0.03 122.86 65. A(C 4,O 22,C 13) 120.39 -0.000067 -0.10 120.29 66. D(C 4,C 2,C 1,C 3) 4.85 0.000010 0.23 5.07 67. D(C 8,C 2,C 1,H 0) -1.23 -0.000007 -0.04 -1.27 68. D(C 4,C 2,C 1,H 0) 178.17 -0.000008 -0.08 178.09 69. D(C 8,C 2,C 1,C 3) -174.55 0.000011 0.27 -174.29 70. D(C 13,C 3,C 1,H 0) -178.65 0.000002 0.07 -178.57 71. D(C 9,C 3,C 1,C 2) 174.26 -0.000024 -0.26 174.00 72. D(C 9,C 3,C 1,H 0) 0.93 -0.000005 0.05 0.98 73. D(C 13,C 3,C 1,C 2) -5.32 -0.000017 -0.23 -5.55 74. D(O 22,C 4,C 2,C 8) -177.12 -0.000014 0.22 -176.91 75. D(O 22,C 4,C 2,C 1) 3.42 -0.000012 0.25 3.66 76. D(C 5,C 4,C 2,C 1) -178.23 -0.000009 0.13 -178.10 77. D(C 5,C 4,C 2,C 8) 1.23 -0.000011 0.10 1.33 78. D(C 6,C 5,C 4,O 22) 177.02 0.000009 -0.21 176.82 79. D(C 6,C 5,C 4,C 2) -1.39 0.000007 -0.09 -1.48 80. D(H 14,C 5,C 4,C 2) 179.73 0.000007 -0.03 179.70 81. D(H 14,C 5,C 4,O 22) -1.86 0.000009 -0.14 -2.01 82. D(H 15,C 6,C 5,H 14) -0.46 -0.000003 -0.01 -0.47 83. D(H 15,C 6,C 5,C 4) -179.32 -0.000006 0.05 -179.27 84. D(C 7,C 6,C 5,H 14) 179.39 0.000001 -0.04 179.36 85. D(C 7,C 6,C 5,C 4) 0.53 -0.000002 0.03 0.56 86. D(H 16,C 7,C 6,H 15) 0.00 0.000003 0.00 0.00 87. D(H 16,C 7,C 6,C 5) -179.85 -0.000002 0.03 -179.82 88. D(C 8,C 7,C 6,H 15) -179.77 0.000006 -0.00 -179.77 89. D(C 8,C 7,C 6,C 5) 0.38 0.000002 0.03 0.41 90. D(C 2,C 8,C 7,H 16) 179.74 -0.000002 -0.02 179.72 91. D(C 2,C 8,C 7,C 6) -0.49 -0.000005 -0.02 -0.51 92. D(H 17,C 8,C 2,C 4) 179.85 0.000005 -0.04 179.81 93. D(H 17,C 8,C 2,C 1) -0.73 0.000005 -0.08 -0.81 94. D(C 7,C 8,C 2,C 4) -0.30 0.000008 -0.04 -0.34 95. D(H 17,C 8,C 7,C 6) 179.36 -0.000002 -0.02 179.34 96. D(C 7,C 8,C 2,C 1) 179.13 0.000008 -0.08 179.05 97. D(H 17,C 8,C 7,H 16) -0.41 0.000001 -0.02 -0.43 98. D(H 20,C 9,C 3,C 13) 179.75 -0.000010 0.04 179.79 99. D(H 20,C 9,C 3,C 1) 0.16 -0.000004 0.06 0.22 100. D(C 10,C 9,C 3,C 13) -0.34 -0.000008 0.03 -0.31 101. D(C 10,C 9,C 3,C 1) -179.92 -0.000002 0.05 -179.87 102. D(H 21,C 10,C 9,H 20) 0.30 0.000003 0.00 0.31 103. D(H 21,C 10,C 9,C 3) -179.61 0.000000 0.02 -179.60 104. D(C 11,C 10,C 9,H 20) -179.57 0.000007 0.00 -179.57 105. D(C 11,C 10,C 9,C 3) 0.52 0.000004 0.01 0.53 106. D(H 18,C 11,C 10,H 21) 0.12 -0.000001 0.00 0.12 107. D(H 18,C 11,C 10,C 9) 179.99 -0.000005 0.00 179.99 108. D(C 12,C 11,C 10,H 21) -179.91 0.000001 -0.02 -179.92 109. D(C 12,C 11,C 10,C 9) -0.04 -0.000003 -0.01 -0.05 110. D(H 19,C 12,C 11,H 18) 0.31 0.000001 0.01 0.32 111. D(H 19,C 12,C 11,C 10) -179.67 -0.000001 0.03 -179.64 112. D(C 13,C 12,C 11,H 18) 179.37 0.000008 -0.05 179.33 113. D(C 13,C 12,C 11,C 10) -0.60 0.000006 -0.03 -0.63 114. D(O 22,C 13,C 12,H 19) 1.59 -0.000019 0.16 1.75 115. D(C 3,C 13,C 12,H 19) 179.89 -0.000003 0.02 179.91 116. D(C 3,C 13,C 12,C 11) 0.80 -0.000010 0.08 0.88 117. D(O 22,C 13,C 3,C 9) 177.92 0.000024 -0.22 177.70 118. D(O 22,C 13,C 3,C 1) -2.46 0.000018 -0.24 -2.70 119. D(O 22,C 13,C 12,C 11) -177.50 -0.000026 0.22 -177.28 120. D(C 12,C 13,C 3,C 9) -0.32 0.000012 -0.08 -0.39 121. D(C 12,C 13,C 3,C 1) 179.30 0.000006 -0.09 179.20 122. D(C 4,O 22,C 13,C 12) -170.81 -0.000006 0.59 -170.23 123. D(C 4,O 22,C 13,C 3) 10.84 -0.000018 0.73 11.57 124. D(C 13,O 22,C 4,C 5) 170.22 0.000020 -0.62 169.60 125. D(C 13,O 22,C 4,C 2) -11.33 0.000019 -0.73 -12.06 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.088776 -0.948285 0.026735 C 0.012280 0.126342 0.134068 C 1.291245 0.715636 0.135039 C -1.134864 0.944357 0.124018 C 1.399197 2.123467 0.235384 C 2.602319 2.781354 0.205584 C 3.802858 2.063272 0.102178 C 3.739395 0.683967 0.019873 C 2.517044 0.025409 0.030562 C -2.466099 0.495335 0.002261 C -3.545765 1.368295 -0.001666 C -3.354832 2.733878 0.104477 C -2.042656 3.216228 0.217415 C -0.980964 2.347284 0.234714 H 2.605671 3.864066 0.283014 H 4.751246 2.586249 0.090852 H 4.652532 0.102196 -0.058020 H 2.490432 -1.057922 -0.045896 H -4.190977 3.422145 0.102103 H -1.846167 4.279914 0.308845 H -2.640756 -0.572860 -0.089462 H -4.550166 0.966280 -0.091653 O 0.271182 2.896021 0.406257 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.167762 -1.791999 0.050522 1 C 6.0000 0 12.011 0.023206 0.238752 0.253351 2 C 6.0000 0 12.011 2.440100 1.352357 0.255186 3 C 6.0000 0 12.011 -2.144582 1.784576 0.234360 4 C 6.0000 0 12.011 2.644099 4.012771 0.444810 5 C 6.0000 0 12.011 4.917670 5.255998 0.388497 6 C 6.0000 0 12.011 7.186360 3.899019 0.193089 7 C 6.0000 0 12.011 7.066432 1.292510 0.037555 8 C 6.0000 0 12.011 4.756524 0.048017 0.057754 9 C 6.0000 0 12.011 -4.660252 0.936047 0.004274 10 C 6.0000 0 12.011 -6.700524 2.585703 -0.003148 11 C 6.0000 0 12.011 -6.339715 5.166282 0.197432 12 C 6.0000 0 12.011 -3.860060 6.077790 0.410854 13 C 6.0000 0 12.011 -1.853753 4.435724 0.443545 14 H 1.0000 0 1.008 4.924005 7.302027 0.534818 15 H 1.0000 0 1.008 8.978554 4.887302 0.171686 16 H 1.0000 0 1.008 8.792012 0.193123 -0.109642 17 H 1.0000 0 1.008 4.706235 -1.999182 -0.086732 18 H 1.0000 0 1.008 -7.919800 6.466917 0.192947 19 H 1.0000 0 1.008 -3.488751 8.087866 0.583632 20 H 1.0000 0 1.008 -4.990306 -1.082549 -0.169059 21 H 1.0000 0 1.008 -8.598567 1.826004 -0.173199 22 O 8.0000 0 15.999 0.512461 5.472687 0.767715 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084691707112 0.00000000 0.00000000 C 2 1 0 1.408197804506 119.95203935 0.00000000 C 2 1 3 1.408967127496 119.90953981 173.00704758 C 3 2 1 1.415524347973 119.04603386 178.09419552 C 5 3 2 1.371570995224 122.84776795 181.90138679 C 6 5 3 1.402721461318 120.45126655 358.52356098 C 7 6 5 1.383215264387 118.39792061 0.55466003 C 8 7 6 1.388507614718 120.85606496 0.40882739 C 4 2 1 1.410189046039 125.75652926 0.97998257 C 10 4 2 1.388435382099 122.28442560 180.12544627 C 11 10 4 1.382945840840 120.88169886 0.53074837 C 12 11 10 1.402577805373 118.35468027 359.94927568 C 13 12 11 1.372061312644 120.47331161 359.36680010 H 6 5 3 1.085482716896 118.65894063 179.69822374 H 7 6 5 1.083085606267 120.19939489 180.72809226 H 8 7 6 1.085515811058 120.00655592 180.17997296 H 9 8 7 1.086351979825 119.60356377 179.34425922 H 12 11 10 1.082984301802 121.38501817 179.98896135 H 13 12 11 1.085538887130 120.87053057 180.35869179 H 10 4 2 1.086259433371 118.17677088 0.22117045 H 11 10 4 1.085603889498 119.13386752 180.40417613 O 14 13 12 1.377828220725 116.90770664 182.72188636 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049770266176 0.00000000 0.00000000 C 2 1 0 2.661108192906 119.95203935 0.00000000 C 2 1 3 2.662562002664 119.90953981 173.00704758 C 3 2 1 2.674953353566 119.04603386 178.09419552 C 5 3 2 2.591893554202 122.84776795 181.90138679 C 6 5 3 2.650759404066 120.45126655 358.52356098 C 7 6 5 2.613898033950 118.39792061 0.55466003 C 8 7 6 2.623899126682 120.85606496 0.40882739 C 4 2 1 2.664871094070 125.75652926 0.97998257 C 10 4 2 2.623762626814 122.28442560 180.12544627 C 11 10 4 2.613388897232 120.88169886 0.53074837 C 12 11 10 2.650487933671 118.35468027 359.94927568 C 13 12 11 2.592820119846 120.47331161 359.36680010 H 6 5 3 2.051265058037 118.65894063 179.69822374 H 7 6 5 2.046735175436 120.19939489 180.72809226 H 8 7 6 2.051327596941 120.00655592 180.17997296 H 9 8 7 2.052907726912 119.60356377 179.34425922 H 12 11 10 2.046543737741 121.38501817 179.98896135 H 13 12 11 2.051371204397 120.87053057 180.35869179 H 10 4 2 2.052732839459 118.17677088 0.22117045 H 11 10 4 2.051494041071 119.13386752 180.40417613 O 14 13 12 2.603717996759 116.90770664 182.72188636 ************************************************************ * 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 ... 6.155e-06 Time for diagonalization ... 0.041 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.067 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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27697 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27697 Total number of batches ... 444 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 123.79 (65.15%) Average number of basis functions per batch ... 331.58 (67.95%) Average number of large shells per batch ... 94.63 (76.45%) Average number of large basis fcns per batch ... 248.42 (74.92%) Maximum spatial batch extension ... 6.69, 14.54, 21.93 au Average spatial batch extension ... 0.29, 0.37, 0.54 au Time for grid setup = 0.133 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10180 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10180 Total number of batches ... 171 Average number of points per batch ... 59 Average number of grid points per atom ... 443 Average number of shells per batch ... 129.74 (68.28%) Average number of basis functions per batch ... 351.13 (71.95%) Average number of large shells per batch ... 100.83 (77.71%) Average number of large basis fcns per batch ... 268.30 (76.41%) Maximum spatial batch extension ... 6.94, 13.34, 35.81 au Average spatial batch extension ... 0.37, 0.53, 1.00 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12741 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12741 Total number of batches ... 211 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 128.21 (67.48%) Average number of basis functions per batch ... 346.71 (71.05%) Average number of large shells per batch ... 98.43 (76.77%) Average number of large basis fcns per batch ... 260.71 (75.20%) Maximum spatial batch extension ... 6.52, 14.68, 18.42 au Average spatial batch extension ... 0.35, 0.50, 0.72 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24215 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24215 Total number of batches ... 390 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 124.28 (65.41%) Average number of basis functions per batch ... 334.36 (68.52%) Average number of large shells per batch ... 95.34 (76.71%) Average number of large basis fcns per batch ... 250.30 (74.86%) Maximum spatial batch extension ... 7.05, 14.07, 18.70 au Average spatial batch extension ... 0.31, 0.38, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.472 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 714 GEPOL Volume ... 1456.7291 GEPOL Surface-area ... 761.4690 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 -575.0993502523 0.000000000000 0.00035905 0.00000621 0.0009749 0.001011390 1 -575.0993615236 -0.000011271244 0.00067173 0.00001157 0.0008792 0.000914135 2 -575.0993798858 -0.000018362248 0.00113097 0.00001898 0.0007025 0.000731261 3 -575.0994009087 -0.000021022881 0.00168888 0.00002846 0.0004201 0.000437822 *** 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 -575.09941277 -0.0000118629 0.000007 0.000007 0.000016 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105212 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105212 Total number of batches ... 1657 Average number of points per batch ... 63 Average number of grid points per atom ... 4574 Average number of shells per batch ... 115.33 (60.70%) Average number of basis functions per batch ... 306.74 (62.86%) Average number of large shells per batch ... 86.38 (74.89%) Average number of large basis fcns per batch ... 223.65 (72.91%) Maximum spatial batch extension ... 6.94, 14.63, 21.31 au Average spatial batch extension ... 0.21, 0.25, 0.32 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001631898 Integrated number of electrons ... 95.999932186 Previous integrated no of electrons ... 96.019670989 Old exchange energy = -9.187250968 Eh New exchange energy = -9.187183453 Eh Exchange energy change after final integration = 0.000067515 Eh Total energy after final integration = -575.097713352 Eh Final COS-X integration done in = 9.746 sec Total Energy : -575.09771335 Eh -15649.20437 eV Last Energy change ... 6.5006e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 50 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097713352486 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 488 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done RI-J gradient ... done COSX-gradient ... done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 H : -0.000030103 0.000037768 -0.000043365 2 C : -0.000024147 -0.000077826 -0.000006169 3 C : -0.000006432 0.000078920 -0.000015265 4 C : -0.000018259 0.000083202 -0.000000878 5 C : -0.000091350 -0.000012614 -0.000024663 6 C : -0.000119503 -0.000034617 -0.000002983 7 C : 0.000045970 -0.000023038 -0.000038710 8 C : 0.000011331 -0.000001370 -0.000026958 9 C : -0.000004663 0.000008159 -0.000038335 10 C : -0.000024494 0.000072281 -0.000009863 11 C : -0.000021795 0.000047792 -0.000000515 12 C : -0.000048891 0.000016812 -0.000009048 13 C : 0.000015182 0.000020442 0.000007422 14 C : 0.000135707 0.000025282 -0.000004278 15 H : 0.000089029 -0.000007233 -0.000007352 16 H : -0.000016480 0.000005399 -0.000022827 17 H : -0.000034466 -0.000048003 -0.000038215 18 H : -0.000052936 -0.000002051 -0.000039729 19 H : 0.000044497 0.000100234 0.000020303 20 H : 0.000021938 0.000038302 0.000013308 21 H : -0.000019273 0.000045579 -0.000019133 22 H : -0.000009028 0.000045687 -0.000003976 23 O : -0.000106724 -0.000028496 -0.000024430 Difference to translation invariance: : -0.0002648896 0.0003906106 -0.0003356588 Norm of the cartesian gradient ... 0.0003709127 RMS gradient ... 0.0000446526 MAX gradient ... 0.0001357074 ------- TIMINGS ------- Total SCF gradient time ... 17.683 sec One electron gradient .... 0.193 sec ( 1.1%) Prescreening matrices .... 0.209 sec ( 1.2%) RI-J Coulomb gradient .... 1.665 sec ( 9.4%) COSX gradient .... 9.674 sec ( 54.7%) XC gradient .... 4.042 sec ( 22.9%) CPCM gradient .... 1.350 sec ( 7.6%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.333 sec ( 7.5%) ------------------------------------------------------------------------------ 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 .... 23 Number of internal coordinates .... 125 Current Energy .... -575.097713352 Eh Current gradient norm .... 0.000370913 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 .... 0.999997741 Lowest eigenvalues of augmented Hessian: -0.000000311 0.001517683 0.019263756 0.020987644 0.022824036 Length of the computed step .... 0.002125360 The final length of the internal step .... 0.002125360 Converting the step to cartesian space: Initial RMS(Int)= 0.0001900979 Transforming coordinates: Iter 0: RMS(Cart)= 0.0004206624 RMS(Int)= 0.0001860130 Iter 1: RMS(Cart)= 0.0000001582 RMS(Int)= 0.0000000541 Iter 2: RMS(Cart)= 0.0000000000 RMS(Int)= 0.0000000000 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000023198 0.0000050000 YES RMS gradient 0.0000249033 0.0001000000 YES MAX gradient 0.0001539205 0.0003000000 YES RMS step 0.0001900979 0.0020000000 YES MAX step 0.0006440208 0.0040000000 YES ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.03 Max(Dihed) 0.04 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0847 -0.000017 0.0000 1.0847 2. B(C 2,C 1) 1.4082 0.000012 -0.0000 1.4082 3. B(C 3,C 1) 1.4090 0.000024 -0.0001 1.4089 4. B(C 4,C 2) 1.4155 -0.000041 0.0000 1.4156 5. B(C 5,C 4) 1.3716 0.000002 0.0000 1.3716 6. B(C 6,C 5) 1.4027 0.000028 -0.0000 1.4027 7. B(C 7,C 6) 1.3832 -0.000001 -0.0000 1.3832 8. B(C 8,C 7) 1.3885 0.000006 -0.0000 1.3885 9. B(C 8,C 2) 1.4106 0.000013 -0.0000 1.4106 10. B(C 9,C 3) 1.4102 -0.000005 0.0000 1.4102 11. B(C 10,C 9) 1.3884 0.000005 -0.0000 1.3884 12. B(C 11,C 10) 1.3829 0.000010 -0.0000 1.3829 13. B(C 12,C 11) 1.4026 -0.000002 0.0000 1.4026 14. B(C 13,C 12) 1.3721 -0.000024 0.0000 1.3721 15. B(C 13,C 3) 1.4157 -0.000040 0.0001 1.4157 16. B(H 14,C 5) 1.0855 -0.000000 -0.0000 1.0855 17. B(H 15,C 6) 1.0831 0.000002 0.0000 1.0831 18. B(H 16,C 7) 1.0855 0.000005 -0.0000 1.0855 19. B(H 17,C 8) 1.0864 -0.000001 0.0000 1.0864 20. B(H 18,C 11) 1.0830 -0.000002 0.0000 1.0830 21. B(H 19,C 12) 1.0855 0.000006 -0.0000 1.0855 22. B(H 20,C 9) 1.0863 -0.000004 0.0000 1.0863 23. B(H 21,C 10) 1.0856 -0.000002 0.0000 1.0856 24. B(O 22,C 13) 1.3778 -0.000154 0.0002 1.3780 25. B(O 22,C 4) 1.3778 -0.000048 0.0001 1.3779 26. A(H 0,C 1,C 3) 119.91 0.000032 -0.00 119.90 27. A(H 0,C 1,C 2) 119.95 0.000026 -0.00 119.95 28. A(C 2,C 1,C 3) 119.77 -0.000059 0.02 119.79 29. A(C 1,C 2,C 8) 125.76 -0.000012 0.00 125.76 30. A(C 4,C 2,C 8) 115.19 0.000014 -0.00 115.19 31. A(C 1,C 2,C 4) 119.05 -0.000002 0.00 119.05 32. A(C 1,C 3,C 9) 125.76 0.000008 -0.01 125.75 33. A(C 1,C 3,C 13) 119.10 0.000004 0.00 119.10 34. A(C 9,C 3,C 13) 115.15 -0.000012 0.00 115.15 35. A(C 5,C 4,O 22) 116.86 0.000006 -0.01 116.85 36. A(C 2,C 4,O 22) 120.27 0.000029 0.01 120.27 37. A(C 2,C 4,C 5) 122.85 -0.000035 0.01 122.86 38. A(C 4,C 5,C 6) 120.45 0.000037 -0.01 120.44 39. A(C 4,C 5,H 14) 118.66 0.000062 -0.02 118.64 40. A(C 6,C 5,H 14) 120.88 -0.000099 0.03 120.91 41. A(C 5,C 6,C 7) 118.40 -0.000011 0.00 118.40 42. A(C 7,C 6,H 15) 121.40 0.000040 -0.01 121.39 43. A(C 5,C 6,H 15) 120.20 -0.000029 0.01 120.21 44. A(C 6,C 7,H 16) 120.01 0.000042 -0.01 119.99 45. A(C 6,C 7,C 8) 120.86 -0.000031 0.01 120.86 46. A(C 8,C 7,H 16) 119.14 -0.000011 0.01 119.14 47. A(C 7,C 8,H 17) 119.60 0.000005 -0.00 119.60 48. A(C 2,C 8,H 17) 118.16 -0.000030 0.01 118.16 49. A(C 2,C 8,C 7) 122.24 0.000025 -0.00 122.24 50. A(C 3,C 9,C 10) 122.28 0.000023 -0.01 122.28 51. A(C 10,C 9,H 20) 119.54 0.000000 0.00 119.54 52. A(C 3,C 9,H 20) 118.18 -0.000024 0.01 118.18 53. A(C 9,C 10,C 11) 120.88 -0.000020 0.00 120.89 54. A(C 11,C 10,H 21) 119.98 0.000028 -0.01 119.98 55. A(C 9,C 10,H 21) 119.13 -0.000008 0.00 119.14 56. A(C 10,C 11,C 12) 118.35 -0.000017 0.01 118.36 57. A(C 12,C 11,H 18) 120.26 -0.000051 0.01 120.28 58. A(C 10,C 11,H 18) 121.39 0.000069 -0.02 121.36 59. A(C 13,C 12,H 19) 118.65 -0.000018 0.01 118.66 60. A(C 11,C 12,H 19) 120.87 -0.000005 0.00 120.87 61. A(C 11,C 12,C 13) 120.47 0.000023 -0.01 120.46 62. A(C 12,C 13,O 22) 116.91 -0.000046 -0.00 116.91 63. A(C 3,C 13,O 22) 120.21 0.000042 -0.00 120.21 64. A(C 3,C 13,C 12) 122.85 0.000004 0.00 122.86 65. A(C 4,O 22,C 13) 120.35 -0.000015 0.02 120.37 66. D(C 4,C 2,C 1,C 3) 5.08 0.000000 -0.03 5.05 67. D(C 8,C 2,C 1,H 0) -1.27 -0.000007 0.02 -1.25 68. D(C 4,C 2,C 1,H 0) 178.09 -0.000009 0.02 178.12 69. D(C 8,C 2,C 1,C 3) -174.29 0.000002 -0.03 -174.32 70. D(C 13,C 3,C 1,H 0) -178.57 0.000009 -0.02 -178.60 71. D(C 9,C 3,C 1,C 2) 174.00 -0.000005 0.04 174.04 72. D(C 9,C 3,C 1,H 0) 0.98 0.000005 -0.02 0.96 73. D(C 13,C 3,C 1,C 2) -5.55 -0.000001 0.03 -5.52 74. D(O 22,C 4,C 2,C 8) -176.91 -0.000003 0.00 -176.90 75. D(O 22,C 4,C 2,C 1) 3.67 -0.000001 0.00 3.67 76. D(C 5,C 4,C 2,C 1) -178.10 -0.000001 0.01 -178.09 77. D(C 5,C 4,C 2,C 8) 1.33 -0.000003 0.01 1.34 78. D(C 6,C 5,C 4,O 22) 176.82 0.000004 -0.00 176.81 79. D(C 6,C 5,C 4,C 2) -1.48 0.000004 -0.01 -1.48 80. D(H 14,C 5,C 4,C 2) 179.70 0.000003 -0.01 179.69 81. D(H 14,C 5,C 4,O 22) -2.01 0.000004 -0.00 -2.01 82. D(H 15,C 6,C 5,H 14) -0.47 0.000001 0.00 -0.47 83. D(H 15,C 6,C 5,C 4) -179.27 -0.000002 0.00 -179.27 84. D(C 7,C 6,C 5,H 14) 179.35 -0.000002 0.00 179.36 85. D(C 7,C 6,C 5,C 4) 0.55 -0.000004 0.00 0.56 86. D(H 16,C 7,C 6,H 15) 0.00 0.000000 -0.00 0.00 87. D(H 16,C 7,C 6,C 5) -179.82 0.000003 -0.00 -179.82 88. D(C 8,C 7,C 6,H 15) -179.77 0.000001 -0.00 -179.77 89. D(C 8,C 7,C 6,C 5) 0.41 0.000004 -0.00 0.40 90. D(C 2,C 8,C 7,H 16) 179.72 -0.000001 0.00 179.73 91. D(C 2,C 8,C 7,C 6) -0.51 -0.000002 0.01 -0.50 92. D(H 17,C 8,C 2,C 4) 179.81 0.000001 -0.00 179.80 93. D(H 17,C 8,C 2,C 1) -0.81 -0.000001 -0.00 -0.81 94. D(C 7,C 8,C 2,C 4) -0.34 0.000001 -0.01 -0.35 95. D(H 17,C 8,C 7,C 6) 179.34 -0.000001 0.00 179.35 96. D(C 7,C 8,C 2,C 1) 179.05 -0.000000 -0.01 179.04 97. D(H 17,C 8,C 7,H 16) -0.43 -0.000001 0.00 -0.43 98. D(H 20,C 9,C 3,C 13) 179.79 -0.000002 0.01 179.80 99. D(H 20,C 9,C 3,C 1) 0.22 0.000002 0.01 0.23 100. D(C 10,C 9,C 3,C 13) -0.31 -0.000001 0.01 -0.30 101. D(C 10,C 9,C 3,C 1) -179.87 0.000003 0.01 -179.87 102. D(H 21,C 10,C 9,H 20) 0.31 0.000000 -0.00 0.30 103. D(H 21,C 10,C 9,C 3) -179.60 -0.000001 -0.00 -179.60 104. D(C 11,C 10,C 9,H 20) -179.57 0.000001 -0.01 -179.57 105. D(C 11,C 10,C 9,C 3) 0.53 -0.000000 -0.00 0.53 106. D(H 18,C 11,C 10,H 21) 0.12 0.000002 -0.00 0.11 107. D(H 18,C 11,C 10,C 9) 179.99 0.000001 -0.00 179.99 108. D(C 12,C 11,C 10,H 21) -179.92 0.000000 -0.01 -179.93 109. D(C 12,C 11,C 10,C 9) -0.05 -0.000001 -0.00 -0.05 110. D(H 19,C 12,C 11,H 18) 0.32 -0.000001 -0.00 0.32 111. D(H 19,C 12,C 11,C 10) -179.64 0.000001 0.00 -179.64 112. D(C 13,C 12,C 11,H 18) 179.33 0.000001 0.00 179.33 113. D(C 13,C 12,C 11,C 10) -0.63 0.000002 0.00 -0.63 114. D(O 22,C 13,C 12,H 19) 1.75 -0.000002 0.00 1.75 115. D(C 3,C 13,C 12,H 19) 179.91 -0.000001 0.01 179.91 116. D(C 3,C 13,C 12,C 11) 0.88 -0.000003 0.01 0.88 117. D(O 22,C 13,C 3,C 9) 177.70 0.000001 -0.01 177.69 118. D(O 22,C 13,C 3,C 1) -2.70 -0.000002 -0.00 -2.70 119. D(O 22,C 13,C 12,C 11) -177.28 -0.000004 0.00 -177.28 120. D(C 12,C 13,C 3,C 9) -0.39 0.000002 -0.01 -0.41 121. D(C 12,C 13,C 3,C 1) 179.20 -0.000001 -0.01 179.20 122. D(C 4,O 22,C 13,C 12) -170.22 0.000004 -0.02 -170.24 123. D(C 4,O 22,C 13,C 3) 11.57 0.000004 -0.03 11.55 124. D(C 13,O 22,C 4,C 5) 169.60 -0.000003 0.02 169.62 125. D(C 13,O 22,C 4,C 2) -12.06 -0.000004 0.02 -12.04 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 14 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.088872 -0.948133 0.026335 C 0.012264 0.126541 0.133349 C 1.291324 0.715576 0.134697 C -1.134894 0.944438 0.123662 C 1.399409 2.123426 0.235124 C 2.602488 2.781431 0.205568 C 3.802949 2.063200 0.102444 C 3.739411 0.683919 0.020112 C 2.517089 0.025298 0.030569 C -2.466126 0.495290 0.002340 C -3.545767 1.368275 -0.001368 C -3.354876 2.733854 0.104656 C -2.042725 3.216400 0.217327 C -0.981061 2.347421 0.234445 H 2.605409 3.864139 0.282965 H 4.751483 2.585923 0.091341 H 4.652642 0.102279 -0.057587 H 2.490564 -1.058040 -0.045866 H -4.191299 3.421791 0.102382 H -1.846328 4.280098 0.308656 H -2.640825 -0.572918 -0.089201 H -4.550229 0.966337 -0.091048 O 0.271347 2.896085 0.405779 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.167943 -1.791712 0.049766 1 C 6.0000 0 12.011 0.023176 0.239128 0.251993 2 C 6.0000 0 12.011 2.440250 1.352243 0.254540 3 C 6.0000 0 12.011 -2.144639 1.784728 0.233688 4 C 6.0000 0 12.011 2.644500 4.012694 0.444319 5 C 6.0000 0 12.011 4.917990 5.256144 0.388466 6 C 6.0000 0 12.011 7.186533 3.898883 0.193590 7 C 6.0000 0 12.011 7.066462 1.292420 0.038006 8 C 6.0000 0 12.011 4.756609 0.047805 0.057768 9 C 6.0000 0 12.011 -4.660303 0.935962 0.004422 10 C 6.0000 0 12.011 -6.700528 2.585665 -0.002585 11 C 6.0000 0 12.011 -6.339797 5.166236 0.197770 12 C 6.0000 0 12.011 -3.860190 6.078114 0.410689 13 C 6.0000 0 12.011 -1.853937 4.435984 0.443037 14 H 1.0000 0 1.008 4.923510 7.302164 0.534727 15 H 1.0000 0 1.008 8.979001 4.886686 0.172610 16 H 1.0000 0 1.008 8.792220 0.193280 -0.108825 17 H 1.0000 0 1.008 4.706485 -1.999405 -0.086675 18 H 1.0000 0 1.008 -7.920407 6.466249 0.193474 19 H 1.0000 0 1.008 -3.489054 8.088212 0.583275 20 H 1.0000 0 1.008 -4.990436 -1.082658 -0.168566 21 H 1.0000 0 1.008 -8.598686 1.826112 -0.172055 22 O 8.0000 0 15.999 0.512771 5.472807 0.766811 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.084714539389 0.00000000 0.00000000 C 2 1 0 1.408175643809 119.94760212 0.00000000 C 2 1 3 1.408907722676 119.90417950 173.06317333 C 3 2 1 1.415559686238 119.04131164 178.11800359 C 5 3 2 1.371584113064 122.85901656 181.90885519 C 6 5 3 1.402711185384 120.43870072 358.51779139 C 7 6 5 1.383196064360 118.40132922 0.55792002 C 8 7 6 1.388510317805 120.86280205 0.40494114 C 4 2 1 1.410188706857 125.75536317 0.96261766 C 10 4 2 1.388431131822 122.27811227 180.13197593 C 11 10 4 1.382926700777 120.88589634 0.52603058 C 12 11 10 1.402600056158 118.36011741 359.94632299 C 13 12 11 1.372058771007 120.46333283 359.36809266 H 6 5 3 1.085474086973 118.64247424 179.69133731 H 7 6 5 1.083087177757 120.20737613 180.73179645 H 8 7 6 1.085510991757 119.99464991 180.17827015 H 9 8 7 1.086354137388 119.60275478 179.34709202 H 12 11 10 1.082989050321 121.36473896 179.98726683 H 13 12 11 1.085525736281 120.87274452 180.35890591 H 10 4 2 1.086262864258 118.18233067 0.22827598 H 11 10 4 1.085606364085 119.13723490 180.40198508 O 5 3 2 1.377915179890 120.26284620 3.66860712 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.049813412927 0.00000000 0.00000000 C 2 1 0 2.661066315257 119.94760212 0.00000000 C 2 1 3 2.662449743824 119.90417950 173.06317333 C 3 2 1 2.675020133209 119.04131164 178.11800359 C 5 3 2 2.591918343328 122.85901656 181.90885519 C 6 5 3 2.650739985364 120.43870072 358.51779139 C 7 6 5 2.613861751159 118.40132922 0.55792002 C 8 7 6 2.623904234775 120.86280205 0.40494114 C 4 2 1 2.664870453109 125.75536317 0.96261766 C 10 4 2 2.623754594954 122.27811227 180.13197593 C 11 10 4 2.613352727755 120.88589634 0.52603058 C 12 11 10 2.650529981561 118.36011741 359.94632299 C 13 12 11 2.592815316848 120.46333283 359.36809266 H 6 5 3 2.051248749848 118.64247424 179.69133731 H 7 6 5 2.046738145123 120.20737613 180.73179645 H 8 7 6 2.051318489781 119.99464991 180.17827015 H 9 8 7 2.052911804116 119.60275478 179.34709202 H 12 11 10 2.046552711142 121.36473896 179.98726683 H 13 12 11 2.051346352894 120.87274452 180.35890591 H 10 4 2 2.052739322896 118.18233067 0.22827598 H 11 10 4 2.051498717363 119.13723490 180.40198508 O 5 3 2 2.603882325764 120.26284620 3.66860712 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22O basis set group => 3 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15H basis set group => 1 Atom 16H basis set group => 1 Atom 17H basis set group => 1 Atom 18H basis set group => 1 Atom 19H basis set group => 1 Atom 20H basis set group => 1 Atom 21H basis set group => 1 Atom 22O basis set group => 3 ************************************************************ * 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 ... 334 # of primitive gaussian functions ... 716 # of contracted shells ... 190 # of contracted basis functions ... 488 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 408 # of primitive gaussian functions ... 1124 # of contracted shells ... 255 # of contracted aux-basis functions ... 785 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.61 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.003 sec) 15107 of 18145 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.036 sec) Shell pair data done in ( 0.041 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.513 sec ( 0.009 min) One electron matrix time ... 0.121 sec ( 0.002 min) = 23.6% Schwartz matrix evaluation time ... 0.301 sec ( 0.005 min) = 58.6% Two index repulsion integral time ... 0.015 sec ( 0.000 min) = 2.9% Cholesky decomposition of V ... 0.012 sec ( 0.000 min) = 2.4% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 785 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... Xthide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 96 Basis Dimension Dim .... 488 Nuclear Repulsion ENuc .... 792.3504045422 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 .... 125 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 ... 6.157e-06 Time for diagonalization ... 0.036 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.060 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: Xthide.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) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27698 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 27698 Total number of batches ... 444 Average number of points per batch ... 62 Average number of grid points per atom ... 1204 Average number of shells per batch ... 123.96 (65.24%) Average number of basis functions per batch ... 332.07 (68.05%) Average number of large shells per batch ... 94.68 (76.38%) Average number of large basis fcns per batch ... 248.72 (74.90%) Maximum spatial batch extension ... 6.69, 14.54, 21.93 au Average spatial batch extension ... 0.29, 0.37, 0.54 au Time for grid setup = 0.135 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) ... 11000 ( 0.0 sec) # of grid points (after weights+screening) ... 10180 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10180 Total number of batches ... 171 Average number of points per batch ... 59 Average number of grid points per atom ... 443 Average number of shells per batch ... 129.57 (68.19%) Average number of basis functions per batch ... 350.52 (71.83%) Average number of large shells per batch ... 101.13 (78.05%) Average number of large basis fcns per batch ... 268.96 (76.73%) Maximum spatial batch extension ... 6.94, 13.34, 35.81 au Average spatial batch extension ... 0.38, 0.53, 0.99 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 13832 ( 0.0 sec) # of grid points (after weights+screening) ... 12741 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 12741 Total number of batches ... 211 Average number of points per batch ... 60 Average number of grid points per atom ... 554 Average number of shells per batch ... 127.96 (67.35%) Average number of basis functions per batch ... 346.11 (70.92%) Average number of large shells per batch ... 98.39 (76.89%) Average number of large basis fcns per batch ... 260.54 (75.28%) Maximum spatial batch extension ... 6.52, 14.68, 18.42 au Average spatial batch extension ... 0.34, 0.51, 0.74 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 26518 ( 0.0 sec) # of grid points (after weights+screening) ... 24217 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24217 Total number of batches ... 390 Average number of points per batch ... 62 Average number of grid points per atom ... 1053 Average number of shells per batch ... 124.30 (65.42%) Average number of basis functions per batch ... 334.38 (68.52%) Average number of large shells per batch ... 95.32 (76.69%) Average number of large basis fcns per batch ... 250.16 (74.81%) Maximum spatial batch extension ... 7.05, 14.07, 18.70 au Average spatial batch extension ... 0.31, 0.38, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.447 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 714 GEPOL Volume ... 1456.6163 GEPOL Surface-area ... 761.4082 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 -575.09941278 -575.0994127829 0.000065 0.000065 0.000207 0.000003 *** Restarting incremental Fock matrix formation *** 1 -575.09941285 -0.0000000715 0.000059 0.000109 0.001868 0.000030 2 -575.09941315 -0.0000002916 0.000008 0.000051 0.000120 0.000002 3 -575.09941314 0.0000000095 0.000016 0.000041 0.000098 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105214 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 105214 Total number of batches ... 1656 Average number of points per batch ... 63 Average number of grid points per atom ... 4575 Average number of shells per batch ... 115.23 (60.65%) Average number of basis functions per batch ... 306.46 (62.80%) Average number of large shells per batch ... 86.29 (74.89%) Average number of large basis fcns per batch ... 223.33 (72.87%) Maximum spatial batch extension ... 6.94, 14.63, 21.35 au Average spatial batch extension ... 0.21, 0.24, 0.32 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.001631805 Integrated number of electrons ... 95.999931709 Previous integrated no of electrons ... 96.019675697 Old exchange energy = -9.187234979 Eh New exchange energy = -9.187167459 Eh Exchange energy change after final integration = 0.000067520 Eh Total energy after final integration = -575.097713832 Eh Final COS-X integration done in = 9.532 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -575.09771383 Eh -15649.20438 eV Components: Nuclear Repulsion : 792.35040454 Eh 21560.95065 eV Electronic Energy : -1367.44811837 Eh -37210.15503 eV One Electron Energy: -2367.39346952 Eh -64420.05136 eV Two Electron Energy: 999.94535115 Eh 27209.89633 eV CPCM Dielectric : -0.08009144 Eh -2.17940 eV Virial components: Potential Energy : -1147.68964706 Eh -31230.22301 eV Kinetic Energy : 572.59193323 Eh 15581.01863 eV Virial Ratio : 2.00437621 DFT components: N(Alpha) : 47.999965854727 electrons N(Beta) : 47.999965854727 electrons N(Total) : 95.999931709455 electrons E(X) : -68.652339130623 Eh E(C) : -3.838975117490 Eh E(XC) : -72.491314248113 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.95884938 Charge-correction : -0.00501308 Eh -0.13641 eV Free-energy (cav+disp) : 0.00440340 Eh 0.11982 eV Corrected G(solv) : -575.09832351 Eh -15649.22097 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.0213e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0547e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.1250e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9701e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.8428e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Xthide.gbw) **** **** DENSITY FILE WAS UPDATED (Xthide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.970442 -516.2120 1 1.0000 -10.071158 -274.0501 2 1.0000 -10.070993 -274.0457 3 1.0000 -10.025028 -272.7949 4 1.0000 -10.025011 -272.7944 5 1.0000 -10.012536 -272.4550 6 1.0000 -10.012494 -272.4538 7 1.0000 -10.012093 -272.4429 8 1.0000 -10.012064 -272.4421 9 1.0000 -10.005188 -272.2550 10 1.0000 -10.005105 -272.2528 11 1.0000 -10.004442 -272.2347 12 1.0000 -10.004368 -272.2327 13 1.0000 -9.979420 -271.5538 14 1.0000 -1.034709 -28.1559 15 1.0000 -0.811908 -22.0931 16 1.0000 -0.805391 -21.9158 17 1.0000 -0.742129 -20.1944 18 1.0000 -0.719065 -19.5667 19 1.0000 -0.696048 -18.9404 20 1.0000 -0.680485 -18.5169 21 1.0000 -0.616046 -16.7635 22 1.0000 -0.594019 -16.1641 23 1.0000 -0.567830 -15.4514 24 1.0000 -0.551144 -14.9974 25 1.0000 -0.508867 -13.8470 26 1.0000 -0.505698 -13.7607 27 1.0000 -0.463501 -12.6125 28 1.0000 -0.439580 -11.9616 29 1.0000 -0.426307 -11.6004 30 1.0000 -0.415396 -11.3035 31 1.0000 -0.411242 -11.1905 32 1.0000 -0.397364 -10.8128 33 1.0000 -0.390476 -10.6254 34 1.0000 -0.371585 -10.1113 35 1.0000 -0.363651 -9.8954 36 1.0000 -0.346445 -9.4273 37 1.0000 -0.338826 -9.2199 38 1.0000 -0.336744 -9.1633 39 1.0000 -0.318302 -8.6615 40 1.0000 -0.312097 -8.4926 41 1.0000 -0.304542 -8.2870 42 1.0000 -0.280774 -7.6402 43 1.0000 -0.270446 -7.3592 44 1.0000 -0.233485 -6.3534 45 1.0000 -0.224031 -6.0962 46 1.0000 -0.200858 -5.4656 47 1.0000 -0.108272 -2.9462 48 0.0000 -0.009597 -0.2612 49 0.0000 -0.000672 -0.0183 50 0.0000 0.005759 0.1567 51 0.0000 0.051587 1.4038 52 0.0000 0.057867 1.5746 53 0.0000 0.060488 1.6460 54 0.0000 0.070695 1.9237 55 0.0000 0.085710 2.3323 56 0.0000 0.090037 2.4500 57 0.0000 0.100825 2.7436 58 0.0000 0.108177 2.9436 59 0.0000 0.112789 3.0691 60 0.0000 0.122660 3.3377 61 0.0000 0.137175 3.7327 62 0.0000 0.139733 3.8023 63 0.0000 0.145332 3.9547 64 0.0000 0.155785 4.2391 65 0.0000 0.165368 4.4999 66 0.0000 0.186931 5.0867 67 0.0000 0.191120 5.2006 68 0.0000 0.192724 5.2443 69 0.0000 0.196595 5.3496 70 0.0000 0.207571 5.6483 71 0.0000 0.208905 5.6846 72 0.0000 0.210743 5.7346 73 0.0000 0.212651 5.7865 74 0.0000 0.235212 6.4005 75 0.0000 0.237063 6.4508 76 0.0000 0.245763 6.6875 77 0.0000 0.250178 6.8077 78 0.0000 0.253087 6.8868 79 0.0000 0.259285 7.0555 80 0.0000 0.267878 7.2893 81 0.0000 0.271302 7.3825 82 0.0000 0.275921 7.5082 83 0.0000 0.287207 7.8153 84 0.0000 0.289989 7.8910 85 0.0000 0.290755 7.9119 86 0.0000 0.299942 8.1618 87 0.0000 0.319659 8.6984 88 0.0000 0.325760 8.8644 89 0.0000 0.332269 9.0415 90 0.0000 0.338010 9.1977 91 0.0000 0.351298 9.5593 92 0.0000 0.355413 9.6713 93 0.0000 0.357528 9.7288 94 0.0000 0.359872 9.7926 95 0.0000 0.367614 10.0033 96 0.0000 0.374131 10.1806 97 0.0000 0.380116 10.3435 98 0.0000 0.389600 10.6016 99 0.0000 0.392617 10.6836 100 0.0000 0.397403 10.8139 101 0.0000 0.403892 10.9905 102 0.0000 0.409882 11.1535 103 0.0000 0.423879 11.5343 104 0.0000 0.431780 11.7493 105 0.0000 0.432589 11.7713 106 0.0000 0.439667 11.9640 107 0.0000 0.448940 12.2163 108 0.0000 0.456881 12.4324 109 0.0000 0.468969 12.7613 110 0.0000 0.480278 13.0690 111 0.0000 0.481724 13.1084 112 0.0000 0.487824 13.2744 113 0.0000 0.489650 13.3241 114 0.0000 0.490269 13.3409 115 0.0000 0.509045 13.8518 116 0.0000 0.511186 13.9101 117 0.0000 0.513585 13.9754 118 0.0000 0.515086 14.0162 119 0.0000 0.534917 14.5558 120 0.0000 0.549646 14.9566 121 0.0000 0.555681 15.1208 122 0.0000 0.572476 15.5779 123 0.0000 0.584666 15.9096 124 0.0000 0.609032 16.5726 125 0.0000 0.632194 17.2029 126 0.0000 0.634205 17.2576 127 0.0000 0.650888 17.7116 128 0.0000 0.659429 17.9440 129 0.0000 0.664250 18.0752 130 0.0000 0.667841 18.1729 131 0.0000 0.669820 18.2267 132 0.0000 0.679319 18.4852 133 0.0000 0.697512 18.9803 134 0.0000 0.701522 19.0894 135 0.0000 0.704678 19.1753 136 0.0000 0.709052 19.2943 137 0.0000 0.722282 19.6543 138 0.0000 0.726481 19.7686 139 0.0000 0.734554 19.9882 140 0.0000 0.743771 20.2390 141 0.0000 0.759803 20.6753 142 0.0000 0.761288 20.7157 143 0.0000 0.770947 20.9785 144 0.0000 0.773303 21.0427 145 0.0000 0.778304 21.1787 146 0.0000 0.793073 21.5806 147 0.0000 0.808614 22.0035 148 0.0000 0.814904 22.1747 149 0.0000 0.819318 22.2948 150 0.0000 0.845920 23.0187 151 0.0000 0.849702 23.1216 152 0.0000 0.856944 23.3186 153 0.0000 0.861989 23.4559 154 0.0000 0.866415 23.5764 155 0.0000 0.880688 23.9647 156 0.0000 0.891243 24.2520 157 0.0000 0.900725 24.5100 158 0.0000 0.905771 24.6473 159 0.0000 0.914074 24.8732 160 0.0000 0.922655 25.1067 161 0.0000 0.952134 25.9089 162 0.0000 0.967128 26.3169 163 0.0000 0.972866 26.4730 164 0.0000 0.979024 26.6406 165 0.0000 0.984928 26.8012 166 0.0000 1.016529 27.6612 167 0.0000 1.021553 27.7979 168 0.0000 1.048393 28.5282 169 0.0000 1.086713 29.5710 170 0.0000 1.092022 29.7154 171 0.0000 1.103005 30.0143 172 0.0000 1.120650 30.4944 173 0.0000 1.127241 30.6738 174 0.0000 1.145517 31.1711 175 0.0000 1.148719 31.2582 176 0.0000 1.161015 31.5928 177 0.0000 1.168302 31.7911 178 0.0000 1.195432 32.5294 179 0.0000 1.202630 32.7252 180 0.0000 1.208685 32.8900 181 0.0000 1.227712 33.4077 182 0.0000 1.235780 33.6273 183 0.0000 1.238374 33.6979 184 0.0000 1.246525 33.9197 185 0.0000 1.251264 34.0486 186 0.0000 1.263568 34.3834 187 0.0000 1.274957 34.6934 188 0.0000 1.276212 34.7275 189 0.0000 1.297163 35.2976 190 0.0000 1.311845 35.6971 191 0.0000 1.324712 36.0472 192 0.0000 1.343059 36.5465 193 0.0000 1.350253 36.7422 194 0.0000 1.364763 37.1371 195 0.0000 1.378033 37.4982 196 0.0000 1.387320 37.7509 197 0.0000 1.415508 38.5179 198 0.0000 1.416824 38.5537 199 0.0000 1.439459 39.1697 200 0.0000 1.452958 39.5370 201 0.0000 1.459331 39.7104 202 0.0000 1.472146 40.0591 203 0.0000 1.480114 40.2759 204 0.0000 1.482281 40.3349 205 0.0000 1.500876 40.8409 206 0.0000 1.503924 40.9239 207 0.0000 1.509447 41.0741 208 0.0000 1.520769 41.3822 209 0.0000 1.543826 42.0096 210 0.0000 1.557515 42.3821 211 0.0000 1.559485 42.4357 212 0.0000 1.562341 42.5135 213 0.0000 1.595313 43.4107 214 0.0000 1.596728 43.4492 215 0.0000 1.604349 43.6566 216 0.0000 1.636087 44.5202 217 0.0000 1.642597 44.6973 218 0.0000 1.650360 44.9086 219 0.0000 1.650966 44.9251 220 0.0000 1.664747 45.3001 221 0.0000 1.675990 45.6060 222 0.0000 1.685265 45.8584 223 0.0000 1.695189 46.1284 224 0.0000 1.702016 46.3142 225 0.0000 1.705515 46.4094 226 0.0000 1.713423 46.6246 227 0.0000 1.714411 46.6515 228 0.0000 1.730449 47.0879 229 0.0000 1.752769 47.6953 230 0.0000 1.781093 48.4660 231 0.0000 1.836990 49.9870 232 0.0000 1.841461 50.1087 233 0.0000 1.852113 50.3986 234 0.0000 1.852814 50.4176 235 0.0000 1.871773 50.9335 236 0.0000 1.901816 51.7510 237 0.0000 1.918617 52.2082 238 0.0000 1.931548 52.5601 239 0.0000 1.957464 53.2653 240 0.0000 1.976110 53.7727 241 0.0000 1.976822 53.7921 242 0.0000 2.002534 54.4917 243 0.0000 2.015767 54.8518 244 0.0000 2.025640 55.1205 245 0.0000 2.039429 55.4957 246 0.0000 2.080092 56.6022 247 0.0000 2.084722 56.7282 248 0.0000 2.090895 56.8961 249 0.0000 2.103694 57.2444 250 0.0000 2.114424 57.5364 251 0.0000 2.127478 57.8916 252 0.0000 2.133012 58.0422 253 0.0000 2.143409 58.3251 254 0.0000 2.158593 58.7383 255 0.0000 2.160491 58.7900 256 0.0000 2.179702 59.3127 257 0.0000 2.185008 59.4571 258 0.0000 2.200910 59.8898 259 0.0000 2.218258 60.3619 260 0.0000 2.229852 60.6774 261 0.0000 2.242334 61.0170 262 0.0000 2.269709 61.7619 263 0.0000 2.278857 62.0108 264 0.0000 2.321463 63.1702 265 0.0000 2.324134 63.2429 266 0.0000 2.336905 63.5904 267 0.0000 2.382057 64.8191 268 0.0000 2.383153 64.8489 269 0.0000 2.410697 65.5984 270 0.0000 2.429072 66.0984 271 0.0000 2.448034 66.6144 272 0.0000 2.460867 66.9636 273 0.0000 2.493019 67.8385 274 0.0000 2.514624 68.4264 275 0.0000 2.525507 68.7225 276 0.0000 2.544604 69.2422 277 0.0000 2.546520 69.2943 278 0.0000 2.568497 69.8923 279 0.0000 2.580114 70.2085 280 0.0000 2.592360 70.5417 281 0.0000 2.597452 70.6803 282 0.0000 2.614934 71.1560 283 0.0000 2.622026 71.3490 284 0.0000 2.634913 71.6996 285 0.0000 2.644966 71.9732 286 0.0000 2.648239 72.0622 287 0.0000 2.648744 72.0760 288 0.0000 2.656711 72.2928 289 0.0000 2.673788 72.7575 290 0.0000 2.689063 73.1731 291 0.0000 2.695229 73.3409 292 0.0000 2.705288 73.6146 293 0.0000 2.708839 73.7113 294 0.0000 2.720440 74.0269 295 0.0000 2.724430 74.1355 296 0.0000 2.736016 74.4508 297 0.0000 2.755562 74.9826 298 0.0000 2.764304 75.2205 299 0.0000 2.768700 75.3402 300 0.0000 2.769323 75.3571 301 0.0000 2.784536 75.7711 302 0.0000 2.786705 75.8301 303 0.0000 2.788489 75.8786 304 0.0000 2.794026 76.0293 305 0.0000 2.826227 76.9055 306 0.0000 2.833756 77.1104 307 0.0000 2.834765 77.1379 308 0.0000 2.838165 77.2304 309 0.0000 2.846777 77.4648 310 0.0000 2.853832 77.6567 311 0.0000 2.855851 77.7116 312 0.0000 2.885196 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149.8168 460 0.0000 5.525781 150.3641 461 0.0000 5.578836 151.8078 462 0.0000 5.725522 155.7994 463 0.0000 5.790780 157.5751 464 0.0000 5.797323 157.7532 465 0.0000 5.954700 162.0356 466 0.0000 6.156886 167.5374 467 0.0000 6.442437 175.3076 468 0.0000 6.602983 179.6763 469 0.0000 6.743925 183.5115 470 0.0000 6.821574 185.6245 471 0.0000 6.858977 186.6422 472 0.0000 7.361221 200.3090 473 0.0000 7.427965 202.1252 474 0.0000 22.003789 598.7535 475 0.0000 22.363585 608.5441 476 0.0000 22.567478 614.0923 477 0.0000 22.619464 615.5069 478 0.0000 22.647699 616.2752 479 0.0000 22.693908 617.5326 480 0.0000 22.789067 620.1220 481 0.0000 22.880249 622.6032 482 0.0000 22.883600 622.6944 483 0.0000 22.931413 623.9955 484 0.0000 23.020813 626.4282 485 0.0000 23.417123 637.2123 486 0.0000 23.481665 638.9686 487 0.0000 44.416773 1208.6418 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.103111 0.000000 1 C : -0.698802 0.000000 2 C : 0.313230 0.000000 3 C : 0.312511 0.000000 4 C : 0.233588 0.000000 5 C : -0.355787 0.000000 6 C : -0.206941 0.000000 7 C : -0.131655 0.000000 8 C : -0.410528 0.000000 9 C : -0.382815 0.000000 10 C : -0.140300 0.000000 11 C : -0.207882 0.000000 12 C : -0.357397 0.000000 13 C : 0.245781 0.000000 14 H : 0.104468 0.000000 15 H : 0.120458 0.000000 16 H : 0.111809 0.000000 17 H : 0.116818 0.000000 18 H : 0.114284 0.000000 19 H : 0.108983 0.000000 20 H : 0.110976 0.000000 21 H : 0.116106 0.000000 22 O : -0.220015 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.874311 s : 0.874311 pz : 0.007553 p : 0.022578 px : 0.003548 py : 0.011476 1 C s : 3.470411 s : 3.470411 pz : 1.302723 p : 3.132074 px : 0.919376 py : 0.909974 dz2 : 0.003856 d : 0.089193 dxz : 0.022320 dyz : 0.005982 dx2y2 : 0.038875 dxy : 0.018160 f0 : 0.001436 f : 0.007124 f+1 : 0.000680 f-1 : 0.000799 f+2 : 0.000284 f-2 : 0.000791 f+3 : 0.002118 f-3 : 0.001016 2 C s : 3.114917 s : 3.114917 pz : 0.912468 p : 2.409117 px : 0.716354 py : 0.780294 dz2 : 0.007821 d : 0.152859 dxz : 0.047910 dyz : 0.019281 dx2y2 : 0.038256 dxy : 0.039591 f0 : 0.001720 f : 0.009877 f+1 : 0.000682 f-1 : 0.000666 f+2 : 0.001191 f-2 : 0.001084 f+3 : 0.003268 f-3 : 0.001267 3 C s : 3.123771 s : 3.123771 pz : 0.913809 p : 2.400724 px : 0.707326 py : 0.779589 dz2 : 0.008115 d : 0.153086 dxz : 0.044075 dyz : 0.023169 dx2y2 : 0.043520 dxy : 0.034207 f0 : 0.001705 f : 0.009908 f+1 : 0.000694 f-1 : 0.000669 f+2 : 0.001107 f-2 : 0.001161 f+3 : 0.002992 f-3 : 0.001581 4 C s : 3.016912 s : 3.016912 pz : 0.990594 p : 2.566993 px : 0.739193 py : 0.837206 dz2 : 0.007270 d : 0.167254 dxz : 0.041776 dyz : 0.025958 dx2y2 : 0.049260 dxy : 0.042990 f0 : 0.002181 f : 0.015252 f+1 : 0.001138 f-1 : 0.000929 f+2 : 0.001152 f-2 : 0.002355 f+3 : 0.005347 f-3 : 0.002151 5 C s : 3.405931 s : 3.405931 pz : 1.060229 p : 2.850623 px : 0.910440 py : 0.879954 dz2 : 0.005054 d : 0.091643 dxz : 0.028514 dyz : 0.004881 dx2y2 : 0.035509 dxy : 0.017685 f0 : 0.001511 f : 0.007589 f+1 : 0.000630 f-1 : 0.000759 f+2 : 0.000279 f-2 : 0.001359 f+3 : 0.002122 f-3 : 0.000929 6 C s : 3.156465 s : 3.156465 pz : 1.081838 p : 2.950191 px : 0.928321 py : 0.940032 dz2 : 0.004351 d : 0.093122 dxz : 0.011427 dyz : 0.018372 dx2y2 : 0.023869 dxy : 0.035103 f0 : 0.001435 f : 0.007162 f+1 : 0.000790 f-1 : 0.000627 f+2 : 0.000882 f-2 : 0.000478 f+3 : 0.002138 f-3 : 0.000813 7 C s : 3.154887 s : 3.154887 pz : 0.995130 p : 2.866915 px : 0.932682 py : 0.939102 dz2 : 0.004287 d : 0.102640 dxz : 0.013609 dyz : 0.021884 dx2y2 : 0.023716 dxy : 0.039143 f0 : 0.001452 f : 0.007214 f+1 : 0.000673 f-1 : 0.000577 f+2 : 0.001133 f-2 : 0.000415 f+3 : 0.002168 f-3 : 0.000796 8 C s : 3.367016 s : 3.367016 pz : 1.100213 p : 2.940239 px : 0.908065 py : 0.931961 dz2 : 0.005183 d : 0.095974 dxz : 0.023639 dyz : 0.004679 dx2y2 : 0.043752 dxy : 0.018720 f0 : 0.001415 f : 0.007299 f+1 : 0.000606 f-1 : 0.000731 f+2 : 0.000327 f-2 : 0.001025 f+3 : 0.002238 f-3 : 0.000958 9 C s : 3.334672 s : 3.334672 pz : 1.096102 p : 2.947531 px : 0.919171 py : 0.932258 dz2 : 0.004825 d : 0.093339 dxz : 0.022898 dyz : 0.005335 dx2y2 : 0.039188 dxy : 0.021094 f0 : 0.001410 f : 0.007273 f+1 : 0.000661 f-1 : 0.000700 f+2 : 0.000389 f-2 : 0.000975 f+3 : 0.001864 f-3 : 0.001273 10 C s : 3.128408 s : 3.128408 pz : 0.997648 p : 2.901727 px : 0.947783 py : 0.956296 dz2 : 0.003599 d : 0.102867 dxz : 0.009809 dyz : 0.026248 dx2y2 : 0.033216 dxy : 0.029997 f0 : 0.001450 f : 0.007298 f+1 : 0.000697 f-1 : 0.000635 f+2 : 0.000749 f-2 : 0.000827 f+3 : 0.001909 f-3 : 0.001031 11 C s : 3.201183 s : 3.201183 pz : 1.079716 p : 2.905766 px : 0.900428 py : 0.925622 dz2 : 0.005195 d : 0.093800 dxz : 0.014333 dyz : 0.015107 dx2y2 : 0.018196 dxy : 0.040970 f0 : 0.001408 f : 0.007133 f+1 : 0.000752 f-1 : 0.000639 f+2 : 0.001142 f-2 : 0.000206 f+3 : 0.001875 f-3 : 0.001112 12 C s : 3.397575 s : 3.397575 pz : 1.057217 p : 2.859956 px : 0.904244 py : 0.898495 dz2 : 0.005197 d : 0.092325 dxz : 0.027236 dyz : 0.005771 dx2y2 : 0.032693 dxy : 0.021428 f0 : 0.001491 f : 0.007541 f+1 : 0.000638 f-1 : 0.000742 f+2 : 0.000408 f-2 : 0.001216 f+3 : 0.001969 f-3 : 0.001077 13 C s : 3.024056 s : 3.024056 pz : 0.991661 p : 2.548289 px : 0.720456 py : 0.836172 dz2 : 0.006873 d : 0.166610 dxz : 0.043233 dyz : 0.024827 dx2y2 : 0.049367 dxy : 0.042310 f0 : 0.002178 f : 0.015264 f+1 : 0.001261 f-1 : 0.000818 f+2 : 0.001596 f-2 : 0.001925 f+3 : 0.004795 f-3 : 0.002691 14 H s : 0.873841 s : 0.873841 pz : 0.005419 p : 0.021691 px : 0.003662 py : 0.012610 15 H s : 0.857128 s : 0.857128 pz : 0.006099 p : 0.022415 px : 0.010539 py : 0.005777 16 H s : 0.866380 s : 0.866380 pz : 0.005246 p : 0.021811 px : 0.010128 py : 0.006437 17 H s : 0.861488 s : 0.861488 pz : 0.005871 p : 0.021694 px : 0.003681 py : 0.012142 18 H s : 0.863401 s : 0.863401 pz : 0.006096 p : 0.022316 px : 0.008923 py : 0.007297 19 H s : 0.869420 s : 0.869420 pz : 0.005414 p : 0.021597 px : 0.003927 py : 0.012257 20 H s : 0.867123 s : 0.867123 pz : 0.005881 p : 0.021901 px : 0.003904 py : 0.012116 21 H s : 0.861909 s : 0.861909 pz : 0.005263 p : 0.021985 px : 0.011637 py : 0.005085 22 O s : 3.707385 s : 3.707385 pz : 1.715828 p : 4.467722 px : 1.160027 py : 1.591868 dz2 : 0.004524 d : 0.042785 dxz : 0.009196 dyz : 0.004021 dx2y2 : 0.009328 dxy : 0.015717 f0 : 0.000290 f : 0.002122 f+1 : 0.000384 f-1 : 0.000145 f+2 : 0.000143 f-2 : 0.000229 f+3 : 0.000463 f-3 : 0.000469 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.136918 0.000000 1 C : -0.241860 0.000000 2 C : -0.171601 0.000000 3 C : -0.171104 0.000000 4 C : -0.219568 0.000000 5 C : -0.175650 0.000000 6 C : -0.230894 0.000000 7 C : -0.207065 0.000000 8 C : -0.177212 0.000000 9 C : -0.175502 0.000000 10 C : -0.208030 0.000000 11 C : -0.229965 0.000000 12 C : -0.174914 0.000000 13 C : -0.219095 0.000000 14 H : 0.148883 0.000000 15 H : 0.140179 0.000000 16 H : 0.144238 0.000000 17 H : 0.143987 0.000000 18 H : 0.140382 0.000000 19 H : 0.148806 0.000000 20 H : 0.143762 0.000000 21 H : 0.144205 0.000000 22 O : 0.311102 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.798663 s : 0.798663 pz : 0.021718 p : 0.064420 px : 0.010645 py : 0.032056 1 C s : 2.747047 s : 2.747047 pz : 1.119004 p : 3.091265 px : 0.997795 py : 0.974466 dz2 : 0.024300 d : 0.363264 dxz : 0.068713 dyz : 0.018754 dx2y2 : 0.151437 dxy : 0.100060 f0 : 0.003797 f : 0.040284 f+1 : 0.004245 f-1 : 0.003122 f+2 : 0.001822 f-2 : 0.005837 f+3 : 0.013485 f-3 : 0.007977 2 C s : 2.693492 s : 2.693492 pz : 0.839982 p : 2.848057 px : 1.012088 py : 0.995987 dz2 : 0.034644 d : 0.570516 dxz : 0.136946 dyz : 0.071664 dx2y2 : 0.172099 dxy : 0.155164 f0 : 0.003827 f : 0.059536 f+1 : 0.004307 f-1 : 0.004284 f+2 : 0.008401 f-2 : 0.008012 f+3 : 0.020799 f-3 : 0.009906 3 C s : 2.693573 s : 2.693573 pz : 0.840666 p : 2.848008 px : 1.009962 py : 0.997380 dz2 : 0.034932 d : 0.570030 dxz : 0.126347 dyz : 0.082007 dx2y2 : 0.173512 dxy : 0.153233 f0 : 0.003836 f : 0.059493 f+1 : 0.004323 f-1 : 0.004303 f+2 : 0.007705 f-2 : 0.008693 f+3 : 0.019265 f-3 : 0.011368 4 C s : 2.702645 s : 2.702645 pz : 0.906466 p : 2.766041 px : 0.878816 py : 0.980760 dz2 : 0.048400 d : 0.657391 dxz : 0.121099 dyz : 0.085249 dx2y2 : 0.180556 dxy : 0.222087 f0 : 0.006495 f : 0.093491 f+1 : 0.007747 f-1 : 0.006129 f+2 : 0.007830 f-2 : 0.015574 f+3 : 0.033501 f-3 : 0.016216 5 C s : 2.760714 s : 2.760714 pz : 0.945083 p : 2.982829 px : 1.051441 py : 0.986305 dz2 : 0.026532 d : 0.388150 dxz : 0.097601 dyz : 0.012560 dx2y2 : 0.150651 dxy : 0.100806 f0 : 0.003209 f : 0.043957 f+1 : 0.004562 f-1 : 0.003135 f+2 : 0.001652 f-2 : 0.009277 f+3 : 0.013985 f-3 : 0.008137 6 C s : 2.763408 s : 2.763408 pz : 0.978205 p : 3.027211 px : 0.997626 py : 1.051380 dz2 : 0.026107 d : 0.396681 dxz : 0.037050 dyz : 0.067641 dx2y2 : 0.115885 dxy : 0.149998 f0 : 0.003268 f : 0.043593 f+1 : 0.003492 f-1 : 0.004097 f+2 : 0.006265 f-2 : 0.003422 f+3 : 0.015273 f-3 : 0.007776 7 C s : 2.764253 s : 2.764253 pz : 0.913594 p : 2.978237 px : 1.011866 py : 1.052777 dz2 : 0.025585 d : 0.420111 dxz : 0.043321 dyz : 0.079827 dx2y2 : 0.113071 dxy : 0.158306 f0 : 0.002953 f : 0.044465 f+1 : 0.003398 f-1 : 0.004072 f+2 : 0.007887 f-2 : 0.002867 f+3 : 0.015431 f-3 : 0.007857 8 C s : 2.758112 s : 2.758112 pz : 0.977724 p : 2.997784 px : 1.040043 py : 0.980017 dz2 : 0.025463 d : 0.379780 dxz : 0.078585 dyz : 0.012276 dx2y2 : 0.163264 dxy : 0.100192 f0 : 0.003218 f : 0.041535 f+1 : 0.004346 f-1 : 0.002987 f+2 : 0.001750 f-2 : 0.006970 f+3 : 0.014653 f-3 : 0.007611 9 C s : 2.757624 s : 2.757624 pz : 0.976072 p : 2.996361 px : 1.033924 py : 0.986364 dz2 : 0.025499 d : 0.379939 dxz : 0.076337 dyz : 0.015060 dx2y2 : 0.157771 dxy : 0.105272 f0 : 0.003239 f : 0.041578 f+1 : 0.004321 f-1 : 0.003004 f+2 : 0.002187 f-2 : 0.006595 f+3 : 0.012765 f-3 : 0.009467 10 C s : 2.763874 s : 2.763874 pz : 0.914756 p : 2.979458 px : 0.998727 py : 1.065976 dz2 : 0.025713 d : 0.420219 dxz : 0.028593 dyz : 0.094620 dx2y2 : 0.135587 dxy : 0.135706 f0 : 0.002969 f : 0.044478 f+1 : 0.003172 f-1 : 0.004294 f+2 : 0.005097 f-2 : 0.005662 f+3 : 0.014054 f-3 : 0.009230 11 C s : 2.763701 s : 2.763701 pz : 0.977266 p : 3.025880 px : 1.008959 py : 1.039655 dz2 : 0.026519 d : 0.396736 dxz : 0.049199 dyz : 0.055581 dx2y2 : 0.101552 dxy : 0.163884 f0 : 0.003266 f : 0.043648 f+1 : 0.003670 f-1 : 0.003944 f+2 : 0.008126 f-2 : 0.001628 f+3 : 0.013836 f-3 : 0.009178 12 C s : 2.760824 s : 2.760824 pz : 0.944850 p : 2.982376 px : 1.051498 py : 0.986028 dz2 : 0.026428 d : 0.387799 dxz : 0.095293 dyz : 0.014938 dx2y2 : 0.138898 dxy : 0.112242 f0 : 0.003224 f : 0.043915 f+1 : 0.004518 f-1 : 0.003180 f+2 : 0.002456 f-2 : 0.008461 f+3 : 0.012790 f-3 : 0.009285 13 C s : 2.702836 s : 2.702836 pz : 0.906442 p : 2.765720 px : 0.838873 py : 1.020405 dz2 : 0.048370 d : 0.657124 dxz : 0.125001 dyz : 0.081380 dx2y2 : 0.187868 dxy : 0.214504 f0 : 0.006488 f : 0.093414 f+1 : 0.008515 f-1 : 0.005365 f+2 : 0.010334 f-2 : 0.013055 f+3 : 0.029514 f-3 : 0.020143 14 H s : 0.790198 s : 0.790198 pz : 0.015344 p : 0.060919 px : 0.010923 py : 0.034651 15 H s : 0.797837 s : 0.797837 pz : 0.016902 p : 0.061984 px : 0.028694 py : 0.016388 16 H s : 0.796130 s : 0.796130 pz : 0.014392 p : 0.059632 px : 0.027405 py : 0.017836 17 H s : 0.794934 s : 0.794934 pz : 0.016513 p : 0.061079 px : 0.010860 py : 0.033706 18 H s : 0.797600 s : 0.797600 pz : 0.016849 p : 0.062019 px : 0.024816 py : 0.020354 19 H s : 0.790296 s : 0.790296 pz : 0.015371 p : 0.060898 px : 0.011757 py : 0.033769 20 H s : 0.795223 s : 0.795223 pz : 0.016499 p : 0.061015 px : 0.011450 py : 0.033066 21 H s : 0.796177 s : 0.796177 pz : 0.014448 p : 0.059618 px : 0.030781 py : 0.014389 22 O s : 3.214321 s : 3.214321 pz : 1.590543 p : 4.355914 px : 1.232222 py : 1.533150 dz2 : 0.010626 d : 0.111992 dxz : 0.024699 dyz : 0.006929 dx2y2 : 0.031562 dxy : 0.038176 f0 : 0.000742 f : 0.006671 f+1 : 0.000907 f-1 : 0.000261 f+2 : 0.000497 f-2 : 0.001056 f+3 : 0.001968 f-3 : 0.001240 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.8969 1.0000 0.1031 0.9818 0.9818 0.0000 1 C 6.6988 6.0000 -0.6988 3.6630 3.6630 0.0000 2 C 5.6868 6.0000 0.3132 3.4207 3.4207 -0.0000 3 C 5.6875 6.0000 0.3125 3.4071 3.4071 -0.0000 4 C 5.7664 6.0000 0.2336 3.7519 3.7519 -0.0000 5 C 6.3558 6.0000 -0.3558 3.8672 3.8672 0.0000 6 C 6.2069 6.0000 -0.2069 3.7846 3.7846 0.0000 7 C 6.1317 6.0000 -0.1317 3.8561 3.8561 0.0000 8 C 6.4105 6.0000 -0.4105 3.7667 3.7667 0.0000 9 C 6.3828 6.0000 -0.3828 3.7948 3.7948 0.0000 10 C 6.1403 6.0000 -0.1403 3.8260 3.8260 -0.0000 11 C 6.2079 6.0000 -0.2079 3.7943 3.7943 -0.0000 12 C 6.3574 6.0000 -0.3574 3.8416 3.8416 -0.0000 13 C 5.7542 6.0000 0.2458 3.7085 3.7085 0.0000 14 H 0.8955 1.0000 0.1045 0.9894 0.9894 -0.0000 15 H 0.8795 1.0000 0.1205 0.9598 0.9598 0.0000 16 H 0.8882 1.0000 0.1118 0.9593 0.9593 0.0000 17 H 0.8832 1.0000 0.1168 0.9682 0.9682 -0.0000 18 H 0.8857 1.0000 0.1143 0.9627 0.9627 0.0000 19 H 0.8910 1.0000 0.1090 0.9864 0.9864 -0.0000 20 H 0.8890 1.0000 0.1110 0.9684 0.9684 0.0000 21 H 0.8839 1.0000 0.1161 0.9569 0.9569 0.0000 22 O 8.2200 8.0000 -0.2200 2.1865 2.1865 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 1.0842 B( 1-C , 2-C ) : 1.1263 B( 1-C , 3-C ) : 1.0836 B( 2-C , 4-C ) : 1.2195 B( 2-C , 8-C ) : 1.1329 B( 3-C , 9-C ) : 1.1731 B( 3-C , 13-C ) : 1.2085 B( 4-C , 5-C ) : 1.4018 B( 4-C , 22-O ) : 1.0296 B( 5-C , 6-C ) : 1.2363 B( 5-C , 14-H ) : 1.0543 B( 6-C , 7-C ) : 1.3909 B( 6-C , 15-H ) : 0.9986 B( 7-C , 8-C ) : 1.3649 B( 7-C , 16-H ) : 0.9978 B( 8-C , 17-H ) : 1.0382 B( 9-C , 10-C ) : 1.3587 B( 9-C , 20-H ) : 1.0304 B( 10-C , 11-C ) : 1.3849 B( 10-C , 21-H ) : 0.9927 B( 11-C , 12-C ) : 1.2271 B( 11-C , 18-H ) : 1.0139 B( 12-C , 13-C ) : 1.3895 B( 12-C , 19-H ) : 1.0502 B( 13-C , 22-O ) : 1.0176 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 42 sec Total time .... 42.041 sec Sum of individual times .... 41.439 sec ( 98.6%) Fock matrix formation .... 39.441 sec ( 93.8%) Split-RI-J .... 3.055 sec ( 7.7% of F) Chain of spheres X .... 31.478 sec ( 79.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.454 sec ( 6.2% of F) Basis function eval. .... 0.329 sec ( 13.4% of XC) Density eval. .... 0.739 sec ( 30.1% of XC) XC-Functional eval. .... 0.023 sec ( 0.9% of XC) XC-Potential eval. .... 1.241 sec ( 50.6% of XC) Diagonalization .... 0.087 sec ( 0.2%) Density matrix formation .... 0.026 sec ( 0.1%) Population analysis .... 0.104 sec ( 0.2%) Initial guess .... 0.146 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.114 sec ( 0.3%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.336 sec ( 0.8%) Grid generation .... 1.299 sec ( 3.1%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.097713831690 ------------------------- -------------------- *** 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 ... Xthide.gbw Electron density file ... Xthide.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.288102, 3.074153 0.266505) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.18678 2.13632 0.58483 Nuclear contribution : -0.17609 -1.85708 -0.69154 ----------------------------------------- Total Dipole Moment : 0.01069 0.27924 -0.10670 ----------------------------------------- Magnitude (a.u.) : 0.29912 Magnitude (Debye) : 0.76031 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.072816 0.015444 0.012765 Rotational constants in MHz : 2182.965451 462.999813 382.693338 Dipole components along the rotational axes: x,y,z [a.u.] : -0.015675 0.270166 -0.127437 x,y,z [Debye]: -0.039844 0.686706 -0.323919 ************************************************************ * 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 ... 23 Basis set dimensions ... 488 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 ( 0.2 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 67.3 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.5 sec) Transforming the overlap derivative matrices ... done ( 0.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 8.5 sec) Making the Q(x) pseudodensities ... done ( 0.4 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.2 sec) Calculating energy weighted overlap derivatives ... done ( 0.1 sec) Two electron integral derivatives (RI) ... done ( 152.1 sec) Exchange-correlation integral derivatives ... done ( 121.6 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.4 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 65.3 sec) XC Response fock operator R(S(x)) ... done ( 45.4 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 2.6 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.004514011675 CP-SCF ITERATION 2: 0.000948928797 CP-SCF ITERATION 3: 0.000111195743 CP-SCF ITERATION 4: 0.000023861700 CP-SCF ITERATION 5: 0.000001110613 CP-SCF ITERATION 6: 0.000000130308 CP-SCF ITERATION 7: 0.000000010854 CP-SCF ITERATION 8: 0.000000009508 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001779526795 CP-SCF ITERATION 2: 0.000186231153 CP-SCF ITERATION 3: 0.000051334885 CP-SCF ITERATION 4: 0.000002934789 CP-SCF ITERATION 5: 0.000000294163 CP-SCF ITERATION 6: 0.000000028558 CP-SCF ITERATION 7: 0.000000007683 ... done ( 610.3 sec) Forming perturbed density Hessian contributions ... done ( 0.3 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 ( 1.9 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 689.8 sec) Exchange-correlation Hessian ... done ( 36.6 sec) Dipol derivatives ... done ( 4.0 sec) Total SCF Hessian time: 0 days 0 hours 30 min 25 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 1056.4 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: 19.37 cm**-1 7: 107.17 cm**-1 8: 207.37 cm**-1 9: 245.65 cm**-1 10: 264.46 cm**-1 11: 277.30 cm**-1 12: 396.07 cm**-1 13: 412.88 cm**-1 14: 439.25 cm**-1 15: 450.48 cm**-1 16: 533.64 cm**-1 17: 556.19 cm**-1 18: 561.16 cm**-1 19: 579.92 cm**-1 20: 611.79 cm**-1 21: 619.28 cm**-1 22: 665.40 cm**-1 23: 688.16 cm**-1 24: 690.34 cm**-1 25: 717.77 cm**-1 26: 733.86 cm**-1 27: 737.97 cm**-1 28: 804.80 cm**-1 29: 807.07 cm**-1 30: 829.33 cm**-1 31: 842.97 cm**-1 32: 848.59 cm**-1 33: 880.53 cm**-1 34: 895.92 cm**-1 35: 897.09 cm**-1 36: 898.46 cm**-1 37: 1044.77 cm**-1 38: 1045.29 cm**-1 39: 1088.29 cm**-1 40: 1111.72 cm**-1 41: 1139.24 cm**-1 42: 1145.47 cm**-1 43: 1178.17 cm**-1 44: 1179.03 cm**-1 45: 1211.43 cm**-1 46: 1269.31 cm**-1 47: 1282.48 cm**-1 48: 1284.85 cm**-1 49: 1356.45 cm**-1 50: 1393.76 cm**-1 51: 1432.21 cm**-1 52: 1474.78 cm**-1 53: 1481.72 cm**-1 54: 1489.39 cm**-1 55: 1525.97 cm**-1 56: 1553.13 cm**-1 57: 1591.25 cm**-1 58: 1602.39 cm**-1 59: 1659.10 cm**-1 60: 3141.39 cm**-1 61: 3141.70 cm**-1 62: 3158.32 cm**-1 63: 3158.80 cm**-1 64: 3160.26 cm**-1 65: 3162.06 cm**-1 66: 3162.67 cm**-1 67: 3189.14 cm**-1 68: 3190.69 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 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-0.064097 38 -0.000101 0.000440 -0.001556 0.002581 -0.002729 -0.005324 39 0.000295 0.000015 -0.000871 0.001163 -0.001451 -0.003008 40 0.000064 -0.000233 0.000796 0.000120 -0.000420 0.001545 41 0.000033 -0.000030 -0.000005 0.000095 -0.000099 -0.000104 42 -0.000174 -0.000073 0.001760 0.004127 0.003919 -0.001837 43 -0.058356 -0.005319 0.216493 0.391016 0.327029 -0.156130 44 -0.004148 -0.000380 0.015298 0.027647 0.023172 -0.011029 45 0.090995 0.012137 -0.161192 -0.257927 -0.182182 0.019991 46 0.050198 0.006680 -0.087914 -0.141061 -0.100098 0.011681 47 -0.001055 -0.000136 0.001955 0.003150 0.002212 -0.000218 48 -0.423391 -0.067304 0.281798 0.362584 0.182850 0.071294 49 0.271708 0.043205 -0.178929 -0.229457 -0.115086 -0.045251 50 0.036192 0.005755 -0.023938 -0.030729 -0.015438 -0.006062 51 -0.017049 -0.002983 -0.006582 -0.007650 -0.003273 -0.001170 52 -0.831488 -0.138511 -0.187179 -0.325455 -0.219368 -0.027311 53 -0.058762 -0.009804 -0.013253 -0.022909 -0.015365 -0.001931 54 0.016020 -0.083341 0.137098 -0.194459 0.161908 0.024941 55 -0.013175 0.068394 -0.111663 0.158881 -0.133041 -0.025083 56 0.000039 -0.000215 0.000480 -0.000676 0.000527 -0.000229 57 0.002549 -0.010683 0.039302 -0.064432 0.067725 0.129873 58 0.013429 -0.057708 0.218914 -0.363820 0.385377 0.736771 59 0.001139 -0.004932 0.018564 -0.030861 0.032733 0.062490 60 0.022118 -0.133102 -0.034047 0.053099 -0.041037 0.049435 61 0.130844 -0.792954 -0.220316 0.322670 -0.237330 0.302439 62 0.011245 -0.068168 -0.018876 0.027613 -0.020293 0.025807 63 -0.085875 0.503317 -0.323782 0.361871 -0.197946 0.494606 64 -0.034684 0.203324 -0.129125 0.143744 -0.078089 0.196133 65 -0.007733 0.045315 -0.028993 0.032346 -0.017629 0.044271 66 -0.000267 0.000204 0.000000 -0.000038 0.000032 0.000176 67 0.000093 0.000070 -0.000104 0.000008 0.000125 -0.000157 68 0.000007 0.000011 -0.000006 -0.000003 -0.000018 -0.000009 66 67 68 0 -0.011787 -0.001894 -0.000982 1 -0.123029 -0.014610 -0.015039 2 -0.012005 -0.001371 -0.001389 3 0.000996 0.000217 0.000007 4 0.010761 0.001259 0.001314 5 0.000984 0.000103 0.000103 6 0.000790 0.000096 0.000053 7 -0.000725 0.000058 -0.000037 8 -0.000072 0.000002 -0.000000 9 -0.000084 -0.000031 -0.000041 10 -0.000183 -0.000047 0.000050 11 0.000003 -0.000002 0.000004 12 -0.003346 0.002156 -0.000050 13 -0.000995 0.000496 0.000187 14 0.000127 -0.000108 0.000042 15 0.002018 0.001687 0.000152 16 0.065482 -0.026812 -0.001412 17 0.004506 -0.001959 -0.000105 18 -0.001370 -0.069887 -0.003608 19 -0.004546 -0.038988 -0.002007 20 -0.000218 0.000836 0.000042 21 -0.041022 -0.021667 -0.001090 22 0.024648 0.016692 0.000845 23 0.003397 0.002011 0.000098 24 0.002344 0.001842 0.000089 25 0.025077 0.007865 0.000566 26 0.001680 0.000475 0.000034 27 0.000724 0.000051 -0.000400 28 0.006017 -0.000213 0.007612 29 0.000493 -0.000013 0.000555 30 0.008014 -0.001178 0.022635 31 0.002935 -0.000614 0.011705 32 0.000693 -0.000114 0.002193 33 -0.000567 -0.003272 0.062362 34 -0.000267 0.002729 -0.051879 35 -0.000049 -0.000009 0.000162 36 0.001518 0.000264 -0.006320 37 0.009753 0.001216 -0.024168 38 0.000810 0.000106 -0.002153 39 0.000620 0.000283 -0.001929 40 -0.000521 0.000092 0.000890 41 -0.000013 0.000052 -0.000078 42 -0.008452 0.000093 -0.000032 43 -0.755334 0.287461 0.014986 44 -0.053408 0.020557 0.001080 45 0.033394 0.791925 0.040900 46 0.022420 0.435442 0.022426 47 -0.000205 -0.009571 -0.000509 48 0.459387 0.239890 0.012376 49 -0.290482 -0.155705 -0.008002 50 -0.038984 -0.020606 -0.001066 51 -0.006947 -0.003945 -0.000192 52 -0.278492 -0.083396 -0.006169 53 -0.019531 -0.005726 -0.000427 54 0.003165 0.037159 -0.708954 55 -0.001783 -0.030588 0.582208 56 0.000080 0.000107 -0.002247 57 -0.019662 -0.002438 0.049156 58 -0.111152 -0.013151 0.261023 59 -0.009434 -0.001122 0.022423 60 -0.011268 0.000157 -0.010828 61 -0.066692 0.001925 -0.077794 62 -0.005692 0.000158 -0.006480 63 -0.090429 0.012427 -0.244374 64 -0.035740 0.005148 -0.100524 65 -0.008085 0.001127 -0.022109 66 0.000159 -0.000481 0.000420 67 0.000168 -0.000025 -0.000118 68 0.000015 -0.000000 0.000002 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 19.37 3.165066 ( -0.008204 0.169821 -1.770921) 7: 107.17 0.148918 ( 0.383932 -0.036503 -0.013494) 8: 207.37 2.989662 ( 0.154030 -0.328292 -1.690610) 9: 245.65 5.103949 ( 0.269454 2.147583 -0.647482) 10: 264.46 0.678946 ( 0.817018 0.025547 -0.103804) 11: 277.30 0.766833 ( 0.142232 -0.169204 0.847333) 12: 396.07 0.119667 ( -0.008322 0.345818 -0.002806) 13: 412.88 14.108772 ( 3.736070 -0.367812 0.123574) 14: 439.25 24.939972 ( 0.375603 0.918263 -4.894455) 15: 450.48 0.307651 ( -0.446917 0.126298 -0.303257) 16: 533.64 6.253982 ( 2.489471 -0.231822 0.052659) 17: 556.19 0.801707 ( -0.870724 0.102499 -0.181773) 18: 561.16 12.873654 ( 0.076160 -0.062655 3.586632) 19: 579.92 1.563226 ( -0.100543 -1.241199 -0.111989) 20: 611.79 12.265626 ( -3.470547 0.425738 -0.199193) 21: 619.28 24.185705 ( 0.698270 2.491495 -4.182174) 22: 665.40 7.153857 ( -0.146270 -2.000792 -1.768980) 23: 688.16 21.219794 ( -1.092140 0.545150 -4.441828) 24: 690.34 256.194041 ( 0.520267 2.035112 -15.867630) 25: 717.77 0.206318 ( 0.352778 -0.118902 0.260246) 26: 733.86 5.519180 ( -0.295113 -2.196950 0.778137) 27: 737.97 36.029569 ( 0.209875 -0.078197 -5.998284) 28: 804.80 9.991793 ( 1.016223 -0.771729 2.891974) 29: 807.07 33.755805 ( 0.768943 1.140433 -5.644816) 30: 829.33 87.338822 ( -9.302845 0.876501 -0.166238) 31: 842.97 2.736097 ( -1.336788 -0.161851 0.960677) 32: 848.59 29.362638 ( 0.047043 -0.967794 5.331397) 33: 880.53 24.357255 ( -0.257521 -4.872796 -0.739457) 34: 895.92 68.372422 ( -8.223464 0.729147 -0.464118) 35: 897.09 5.531711 ( -2.268158 0.318492 0.534540) 36: 898.46 7.863653 ( -2.700013 0.070930 0.754023) 37: 1044.77 130.204922 ( 11.392042 0.614989 -0.219289) 38: 1045.29 51.211291 ( -6.313121 3.339484 -0.451264) 39: 1088.29 0.005682 ( 0.032292 -0.033364 0.059377) 40: 1111.72 44.073201 ( -0.591047 -6.589046 -0.555282) 41: 1139.24 0.539862 ( -0.693302 0.241683 0.027987) 42: 1145.47 12.877830 ( -0.349802 -3.557864 -0.311567) 43: 1178.17 5.057142 ( 0.885425 -1.415643 -1.506360) 44: 1179.03 20.771966 ( 4.544048 -0.148384 0.318711) 45: 1211.43 540.374886 ( 23.150125 -2.108589 -0.021399) 46: 1269.31 399.539127 (-19.895465 1.925710 -0.035154) 47: 1282.48 0.237742 ( 0.137996 0.376413 -0.277512) 48: 1284.85 4.359860 ( 0.169052 2.009736 -0.540595) 49: 1356.45 487.864750 ( 21.991989 -2.050117 0.119065) 50: 1393.76 74.777730 ( -0.923565 -8.567325 -0.725052) 51: 1432.21 33.950578 ( -5.803708 0.516834 0.020855) 52: 1474.78 2.885378 ( -0.860018 -1.445014 -0.240174) 53: 1481.72 662.779616 (-25.619332 2.533249 -0.110073) 54: 1489.39 2654.446226 (-51.296250 4.809526 -0.097291) 55: 1525.97 14.988532 ( -0.977221 -3.522403 1.275243) 56: 1553.13 632.814755 (-25.041506 2.392836 -0.109822) 57: 1591.25 7.408347 ( 0.041538 -2.705081 -0.298598) 58: 1602.39 18.410257 ( 4.273472 -0.382448 0.037795) 59: 1659.10 80.584850 ( -1.063252 -8.906968 -0.346801) 60: 3141.39 30.153607 ( 4.785769 2.691226 0.085599) 61: 3141.70 28.136633 ( -3.092883 4.307673 0.121064) 62: 3158.32 1.733640 ( 0.060986 -1.309460 -0.123430) 63: 3158.80 20.973432 ( -4.546010 0.553915 -0.020002) 64: 3160.26 24.961126 ( 0.472762 4.961095 0.353781) 65: 3162.06 57.113928 ( -5.419942 -5.225733 -0.655649) 66: 3162.67 70.991066 ( -2.822053 7.897344 0.811816) 67: 3189.14 20.694611 ( -4.418832 -1.077461 0.087248) 68: 3190.69 15.648592 ( 3.450357 -1.934685 0.024991) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 63 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 181.21 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 19.37 E(vib) ... 0.57 freq. 107.17 E(vib) ... 0.45 freq. 207.37 E(vib) ... 0.34 freq. 245.65 E(vib) ... 0.31 freq. 264.46 E(vib) ... 0.29 freq. 277.30 E(vib) ... 0.28 freq. 396.07 E(vib) ... 0.20 freq. 412.88 E(vib) ... 0.19 freq. 439.25 E(vib) ... 0.17 freq. 450.48 E(vib) ... 0.17 freq. 533.64 E(vib) ... 0.13 freq. 556.19 E(vib) ... 0.12 freq. 561.16 E(vib) ... 0.11 freq. 579.92 E(vib) ... 0.11 freq. 611.79 E(vib) ... 0.10 freq. 619.28 E(vib) ... 0.09 freq. 665.40 E(vib) ... 0.08 freq. 688.16 E(vib) ... 0.07 freq. 690.34 E(vib) ... 0.07 freq. 717.77 E(vib) ... 0.07 freq. 733.86 E(vib) ... 0.06 freq. 737.97 E(vib) ... 0.06 freq. 804.80 E(vib) ... 0.05 freq. 807.07 E(vib) ... 0.05 freq. 829.33 E(vib) ... 0.04 freq. 842.97 E(vib) ... 0.04 freq. 848.59 E(vib) ... 0.04 freq. 880.53 E(vib) ... 0.04 freq. 895.92 E(vib) ... 0.03 freq. 897.09 E(vib) ... 0.03 freq. 898.46 E(vib) ... 0.03 freq. 1044.77 E(vib) ... 0.02 freq. 1045.29 E(vib) ... 0.02 freq. 1088.29 E(vib) ... 0.02 freq. 1111.72 E(vib) ... 0.01 freq. 1139.24 E(vib) ... 0.01 freq. 1145.47 E(vib) ... 0.01 freq. 1178.17 E(vib) ... 0.01 freq. 1179.03 E(vib) ... 0.01 freq. 1211.43 E(vib) ... 0.01 freq. 1269.31 E(vib) ... 0.01 freq. 1282.48 E(vib) ... 0.01 freq. 1284.85 E(vib) ... 0.01 freq. 1356.45 E(vib) ... 0.01 freq. 1393.76 E(vib) ... 0.00 freq. 1432.21 E(vib) ... 0.00 freq. 1474.78 E(vib) ... 0.00 freq. 1481.72 E(vib) ... 0.00 freq. 1489.39 E(vib) ... 0.00 freq. 1525.97 E(vib) ... 0.00 freq. 1553.13 E(vib) ... 0.00 freq. 1591.25 E(vib) ... 0.00 freq. 1602.39 E(vib) ... 0.00 freq. 1659.10 E(vib) ... 0.00 freq. 3141.39 E(vib) ... 0.00 freq. 3141.70 E(vib) ... 0.00 freq. 3158.32 E(vib) ... 0.00 freq. 3158.80 E(vib) ... 0.00 freq. 3160.26 E(vib) ... 0.00 freq. 3162.06 E(vib) ... 0.00 freq. 3162.67 E(vib) ... 0.00 freq. 3189.14 E(vib) ... 0.00 freq. 3190.69 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 ... -575.09771383 Eh Zero point energy ... 0.17593257 Eh 110.40 kcal/mol Thermal vibrational correction ... 0.00731265 Eh 4.59 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 -574.91163607 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01014519 Eh 6.37 kcal/mol Non-thermal (ZPE) correction 0.17593257 Eh 110.40 kcal/mol ----------------------------------------------------------------------- Total correction 0.18607776 Eh 116.77 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -574.91163607 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -574.91069186 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: 0.072816 0.015444 0.012765 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.01195482 Eh 7.50 kcal/mol Rotational entropy ... 0.01477527 Eh 9.27 kcal/mol Translational entropy ... 0.01971323 Eh 12.37 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04644332 Eh 29.14 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -574.91069186 Eh Total entropy correction ... -0.04644332 Eh -29.14 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -574.95713518 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.14057866 Eh 88.21 kcal/mol Timings for individual modules: Sum of individual times ... 3127.587 sec (= 52.126 min) GTO integral calculation ... 15.111 sec (= 0.252 min) 0.5 % SCF iterations ... 1022.428 sec (= 17.040 min) 32.7 % SCF Gradient evaluation ... 262.158 sec (= 4.369 min) 8.4 % Geometry relaxation ... 1.641 sec (= 0.027 min) 0.1 % Analytical frequency calculation... 1826.249 sec (= 30.437 min) 58.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 52 minutes 10 seconds 128 msec