***************** * 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 = DHAide.inp | 1> #DHA Reference Calculation | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> #MaxCore 1200 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> end | 9> | 10> * xyz -1 1 | 11> H -0.05508104697052 -0.57610532525722 0.82845525199932 | 12> C 0.01113784903375 0.11456077623282 -0.03197100068621 | 13> C 1.36158019355920 0.79140042000464 -0.01226611713577 | 14> C -1.19006988034249 1.03027152611193 -0.01697473898164 | 15> C 1.49186520258407 2.18737869496159 -0.01895497570015 | 16> C 2.77863084622686 2.75257834437359 -0.00254165290023 | 17> C 3.92027277988264 1.95773000053433 0.01920176917181 | 18> C 3.78999513104165 0.56519024562767 0.02608083888780 | 19> C 2.52043969776472 -0.00339722300903 0.01086228134495 | 20> C -2.47669950743541 0.46511575910556 0.00125985088900 | 21> C -3.61835661714220 1.25991973792600 0.01220033500891 | 22> C -3.48755354864329 2.65240209300432 0.00591028664958 | 23> C -2.21787448895944 3.22086458880249 -0.01115572119980 | 24> C -1.05857585477975 2.42602388808951 -0.02339354008398 | 25> H 2.87721036042516 3.84436913336205 -0.00739677670804 | 26> H 4.91094800559808 2.42078840210196 0.03148327161980 | 27> H 4.67738663276930 -0.07345386933017 0.04388955866196 | 28> H 2.41234996805051 -1.09432255196808 0.01669161205739 | 29> H -4.37484088980133 3.29137680637956 0.01499446827100 | 30> H -2.11056293752302 4.31176943428951 -0.01545457911095 | 31> H -2.57458723744275 -0.62683408926585 0.00648551308248 | 32> H -4.60912831921685 0.79712037880764 0.02624122863611 | 33> C 0.29103030179462 3.10329396903177 -0.04460135922494 | 34> H 0.35491736388740 3.79913770319241 0.81886393562928 | 35> H 0.35292200725059 3.74697104961690 -0.94802356612588 | 36> * | 37> | 38> ****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 .... 71 The number of degrees of freedom .... 69 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,H 0) 1.1053 0.340390 2. B(C 2,C 1) 1.5107 0.401033 3. B(C 3,C 1) 1.5105 0.401298 4. B(C 4,C 2) 1.4021 0.597718 5. B(C 5,C 4) 1.4055 0.590171 6. B(C 6,C 5) 1.3913 0.621912 7. B(C 7,C 6) 1.3986 0.605283 8. B(C 8,C 7) 1.3911 0.622166 9. B(C 8,C 2) 1.4054 0.590396 10. B(C 9,C 3) 1.4054 0.590430 11. B(C 10,C 9) 1.3911 0.622232 12. B(C 11,C 10) 1.3986 0.605307 13. B(C 12,C 11) 1.3912 0.621976 14. B(C 13,C 12) 1.4057 0.589855 15. B(C 13,C 3) 1.4019 0.597967 16. B(H 14,C 5) 1.0962 0.351935 17. B(H 15,C 6) 1.0936 0.355339 18. B(H 16,C 7) 1.0935 0.355556 19. B(H 17,C 8) 1.0963 0.351884 20. B(H 18,C 11) 1.0935 0.355555 21. B(H 19,C 12) 1.0962 0.352018 22. B(H 20,C 9) 1.0963 0.351808 23. B(H 21,C 10) 1.0936 0.355340 24. B(C 22,C 13) 1.5102 0.401820 25. B(C 22,C 4) 1.5105 0.401341 26. B(H 23,C 22) 1.1108 0.333623 27. B(H 24,C 22) 1.1110 0.333363 28. A(H 0,C 1,C 2) 108.8660 0.325100 29. A(H 0,C 1,C 3) 108.8706 0.325135 30. A(C 2,C 1,C 3) 116.0488 0.372345 31. A(C 1,C 2,C 4) 121.9442 0.399084 32. A(C 4,C 2,C 8) 119.1126 0.427451 33. A(C 1,C 2,C 8) 118.9430 0.398220 34. A(C 1,C 3,C 13) 121.9320 0.399159 35. A(C 1,C 3,C 9) 118.9714 0.398270 36. A(C 9,C 3,C 13) 119.0965 0.427487 37. A(C 2,C 4,C 5) 119.0387 0.427421 38. A(C 5,C 4,C 22) 118.9593 0.398247 39. A(C 2,C 4,C 22) 122.0019 0.399137 40. A(C 4,C 5,C 6) 121.4457 0.430474 41. A(C 4,C 5,H 14) 118.8665 0.348629 42. A(C 6,C 5,H 14) 119.6878 0.351726 43. A(C 5,C 6,C 7) 119.5029 0.432434 44. A(C 7,C 6,H 15) 120.3907 0.350688 45. A(C 5,C 6,H 15) 120.1064 0.352299 46. A(C 6,C 7,H 16) 120.3978 0.350725 47. A(C 6,C 7,C 8) 119.4647 0.432466 48. A(C 8,C 7,H 16) 120.1375 0.352359 49. A(C 7,C 8,H 17) 119.7780 0.351741 50. A(C 2,C 8,H 17) 118.7866 0.348643 51. A(C 2,C 8,C 7) 121.4353 0.430535 52. A(C 3,C 9,C 10) 121.4442 0.430548 53. A(C 10,C 9,H 20) 119.7186 0.351735 54. A(C 3,C 9,H 20) 118.8372 0.348634 55. A(C 9,C 10,C 11) 119.4750 0.432477 56. A(C 11,C 10,H 21) 120.4048 0.350691 57. A(C 9,C 10,H 21) 120.1201 0.352329 58. A(C 10,C 11,C 12) 119.4863 0.432445 59. A(C 12,C 11,H 18) 120.1247 0.352341 60. A(C 10,C 11,H 18) 120.3890 0.350727 61. A(C 13,C 12,H 19) 118.8137 0.348611 62. A(C 11,C 12,H 19) 119.7376 0.351746 63. A(C 11,C 12,C 13) 121.4487 0.430441 64. A(C 12,C 13,C 22) 118.9195 0.398293 65. A(C 3,C 13,C 22) 122.0312 0.399251 66. A(C 3,C 13,C 12) 119.0493 0.427412 67. A(H 23,C 22,H 24) 105.4242 0.283946 68. A(C 13,C 22,H 24) 108.7257 0.324092 69. A(C 4,C 22,H 24) 108.7132 0.324028 70. A(C 13,C 22,H 23) 108.7493 0.324133 71. A(C 4,C 22,H 23) 108.7194 0.324070 72. A(C 4,C 22,C 13) 115.9953 0.372478 73. D(C 8,C 2,C 1,C 3) 178.3372 0.011055 74. D(C 8,C 2,C 1,H 0) 55.1439 0.011055 75. D(C 4,C 2,C 1,H 0) -124.9800 0.011055 76. D(C 4,C 2,C 1,C 3) -1.7868 0.011055 77. D(C 13,C 3,C 1,H 0) 124.9645 0.011069 78. D(C 9,C 3,C 1,C 2) -178.3552 0.011069 79. D(C 9,C 3,C 1,H 0) -55.1643 0.011069 80. D(C 13,C 3,C 1,C 2) 1.7737 0.011069 81. D(C 22,C 4,C 2,C 8) 179.9507 0.024619 82. D(C 22,C 4,C 2,C 1) 0.0748 0.024619 83. D(C 5,C 4,C 2,C 1) -179.8659 0.024619 84. D(C 5,C 4,C 2,C 8) 0.0100 0.024619 85. D(C 6,C 5,C 4,C 22) -179.8989 0.023970 86. D(C 6,C 5,C 4,C 2) 0.0437 0.023970 87. D(H 14,C 5,C 4,C 2) -179.9745 0.023970 88. D(H 14,C 5,C 4,C 22) 0.0830 0.023970 89. D(H 15,C 6,C 5,H 14) 0.0062 0.026774 90. D(H 15,C 6,C 5,C 4) 179.9879 0.026774 91. D(C 7,C 6,C 5,H 14) 179.9645 0.026774 92. D(C 7,C 6,C 5,C 4) -0.0538 0.026774 93. D(H 16,C 7,C 6,H 15) 0.0054 0.025281 94. D(H 16,C 7,C 6,C 5) -179.9528 0.025281 95. D(C 8,C 7,C 6,H 15) 179.9679 0.025281 96. D(C 8,C 7,C 6,C 5) 0.0097 0.025281 97. D(C 2,C 8,C 7,H 16) -179.9932 0.026797 98. D(C 2,C 8,C 7,C 6) 0.0442 0.026797 99. D(H 17,C 8,C 2,C 4) 179.9582 0.023989 100. D(H 17,C 8,C 2,C 1) -0.1621 0.023989 101. D(H 17,C 8,C 7,C 6) -179.9681 0.026797 102. D(C 7,C 8,C 2,C 4) -0.0540 0.023989 103. D(C 7,C 8,C 2,C 1) 179.8257 0.023989 104. D(H 17,C 8,C 7,H 16) -0.0055 0.026797 105. D(H 20,C 9,C 3,C 13) -179.9841 0.023992 106. D(H 20,C 9,C 3,C 1) 0.1411 0.023992 107. D(C 10,C 9,C 3,C 13) 0.0399 0.023992 108. D(C 10,C 9,C 3,C 1) -179.8350 0.023992 109. D(H 21,C 10,C 9,H 20) 0.0174 0.026803 110. D(H 21,C 10,C 9,C 3) 179.9932 0.026803 111. D(C 11,C 10,C 9,H 20) 179.9790 0.026803 112. D(C 11,C 10,C 9,C 3) -0.0452 0.026803 113. D(H 18,C 11,C 10,H 21) 0.0012 0.025283 114. D(H 18,C 11,C 10,C 9) -179.9603 0.025283 115. D(C 12,C 11,C 10,H 21) 179.9600 0.025283 116. D(C 12,C 11,C 10,C 9) -0.0015 0.025283 117. D(H 19,C 12,C 11,H 18) 0.0002 0.026780 118. D(H 19,C 12,C 11,C 10) -179.9587 0.026780 119. D(C 13,C 12,C 11,H 18) -179.9876 0.026780 120. D(C 13,C 12,C 11,C 10) 0.0535 0.026780 121. D(C 22,C 13,C 12,H 19) -0.1129 0.023943 122. D(C 3,C 13,C 12,H 19) 179.9537 0.023943 123. D(C 3,C 13,C 12,C 11) -0.0584 0.023943 124. D(C 22,C 13,C 3,C 9) -179.9198 0.024641 125. D(C 22,C 13,C 3,C 1) -0.0487 0.024641 126. D(C 22,C 13,C 12,C 11) 179.8751 0.023943 127. D(C 12,C 13,C 3,C 9) 0.0115 0.024641 128. D(C 12,C 13,C 3,C 1) 179.8826 0.024641 129. D(H 24,C 22,C 4,C 5) 58.7569 0.011950 130. D(H 24,C 22,C 4,C 2) -121.1839 0.011950 131. D(H 23,C 22,C 4,C 5) -55.5281 0.011950 132. D(H 23,C 22,C 4,C 2) 124.5312 0.011950 133. D(C 13,C 22,C 4,C 5) -178.4037 0.011950 134. D(C 4,C 22,C 13,C 3) -1.6690 0.011978 135. D(C 13,C 22,C 4,C 2) 1.6555 0.011950 136. D(H 24,C 22,C 13,C 12) -58.7675 0.011978 137. D(H 24,C 22,C 13,C 3) 121.1639 0.011978 138. D(H 23,C 22,C 13,C 12) 55.5397 0.011978 139. D(H 23,C 22,C 13,C 3) -124.5289 0.011978 140. D(C 4,C 22,C 13,C 12) 178.3996 0.011978 ----------------------------------------------------------------- Number of atoms .... 25 Number of degrees of freedom .... 140 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.055081 -0.576105 0.828455 C 0.011138 0.114561 -0.031971 C 1.361580 0.791400 -0.012266 C -1.190070 1.030272 -0.016975 C 1.491865 2.187379 -0.018955 C 2.778631 2.752578 -0.002542 C 3.920273 1.957730 0.019202 C 3.789995 0.565190 0.026081 C 2.520440 -0.003397 0.010862 C -2.476700 0.465116 0.001260 C -3.618357 1.259920 0.012200 C -3.487554 2.652402 0.005910 C -2.217874 3.220865 -0.011156 C -1.058576 2.426024 -0.023394 H 2.877210 3.844369 -0.007397 H 4.910948 2.420788 0.031483 H 4.677387 -0.073454 0.043890 H 2.412350 -1.094323 0.016692 H -4.374841 3.291377 0.014994 H -2.110563 4.311769 -0.015455 H -2.574587 -0.626834 0.006486 H -4.609128 0.797120 0.026241 C 0.291030 3.103294 -0.044601 H 0.354917 3.799138 0.818864 H 0.352922 3.746971 -0.948024 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.104088 -1.088681 1.565554 1 C 6.0000 0 12.011 0.021047 0.216488 -0.060416 2 C 6.0000 0 12.011 2.573014 1.495530 -0.023180 3 C 6.0000 0 12.011 -2.248906 1.946931 -0.032078 4 C 6.0000 0 12.011 2.819217 4.133547 -0.035820 5 C 6.0000 0 12.011 5.250851 5.201619 -0.004803 6 C 6.0000 0 12.011 7.408242 3.699574 0.036286 7 C 6.0000 0 12.011 7.162053 1.068055 0.049286 8 C 6.0000 0 12.011 4.762941 -0.006420 0.020527 9 C 6.0000 0 12.011 -4.680284 0.878941 0.002381 10 C 6.0000 0 12.011 -6.837703 2.380903 0.023055 11 C 6.0000 0 12.011 -6.590521 5.012314 0.011169 12 C 6.0000 0 12.011 -4.191175 6.086552 -0.021081 13 C 6.0000 0 12.011 -2.000418 4.584521 -0.044207 14 H 1.0000 0 1.008 5.437140 7.264805 -0.013978 15 H 1.0000 0 1.008 9.280347 4.574627 0.059495 16 H 1.0000 0 1.008 8.838980 -0.138808 0.082939 17 H 1.0000 0 1.008 4.558681 -2.067970 0.031543 18 H 1.0000 0 1.008 -8.267251 6.219801 0.028335 19 H 1.0000 0 1.008 -3.988386 8.148063 -0.029205 20 H 1.0000 0 1.008 -4.865265 -1.184545 0.012256 21 H 1.0000 0 1.008 -8.709990 1.506339 0.049589 22 C 6.0000 0 12.011 0.549968 5.864376 -0.084284 23 H 1.0000 0 1.008 0.670697 7.179330 1.547429 24 H 1.0000 0 1.008 0.666926 7.080749 -1.791505 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.105322551225 0.00000000 0.00000000 C 2 1 0 1.510693453916 108.86598192 0.00000000 C 2 1 3 1.510513513486 108.87064059 232.61074132 C 3 2 1 1.402060722136 121.94421317 235.01995061 C 5 3 2 1.405519783753 119.03874878 180.13412291 C 6 5 3 1.391259490817 121.44566707 0.04366606 C 7 6 5 1.398637392745 119.50291087 359.94618478 C 8 7 6 1.391148558619 119.46468525 0.00000000 C 4 2 1 1.405400063527 118.97140058 304.83567571 C 10 4 2 1.391119698331 121.44416241 180.16501279 C 11 10 4 1.398626510775 119.47503845 359.95483670 C 12 11 10 1.391231746458 119.48629217 0.00000000 C 4 2 1 1.401947408333 121.93202002 124.96450602 H 6 5 3 1.096242956541 118.86651711 180.02551594 H 7 6 5 1.093623025275 120.10639449 179.98786476 H 8 7 6 1.093456507324 120.39783852 180.04715663 H 9 8 7 1.096282556703 119.77803950 180.03188426 H 12 11 10 1.093457832963 120.38899988 180.03969292 H 13 12 11 1.096178649289 119.73761564 180.04132630 H 10 4 2 1.096341090441 118.83723357 0.14106449 H 11 10 4 1.093621945247 120.12013563 179.99320189 C 14 4 2 1.510159366423 122.03116997 359.95125797 H 23 14 4 1.110789077409 108.74926819 235.47107144 H 23 14 4 1.111000653104 108.72565814 121.16388425 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.088756911462 0.00000000 0.00000000 C 2 1 0 2.854796900209 108.86598192 0.00000000 C 2 1 3 2.854456862075 108.87064059 232.61074132 C 3 2 1 2.649510787965 121.94421317 235.01995061 C 5 3 2 2.656047467101 119.03874878 180.13412291 C 6 5 3 2.629099418863 121.44566707 0.04366606 C 7 6 5 2.643041632949 119.50291087 359.94618478 C 8 7 6 2.628889787389 119.46468525 0.00000000 C 4 2 1 2.655821228661 118.97140058 304.83567571 C 10 4 2 2.628835249349 121.44416241 180.16501279 C 11 10 4 2.643021069006 119.47503845 359.95483670 C 12 11 10 2.629046989623 119.48629217 0.00000000 C 4 2 1 2.649296655910 121.93202002 124.96450602 H 6 5 3 2.071598964104 118.86651711 180.02551594 H 7 6 5 2.066648011520 120.10639449 179.98786476 H 8 7 6 2.066333338196 120.39783852 180.04715663 H 9 8 7 2.071673797563 119.77803950 180.03188426 H 12 11 10 2.066335843291 120.38899988 180.03969292 H 13 12 11 2.071477441009 119.73761564 180.04132630 H 10 4 2 2.071784410298 118.83723357 0.14106449 H 11 10 4 2.066645970563 120.12013563 179.99320189 C 14 4 2 2.853787621116 122.03116997 359.95125797 H 23 14 4 2.099087148854 108.74926819 235.47107144 H 23 14 4 2.099486968973 108.72565814 121.16388425 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 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 22C basis set group => 2 Atom 23H basis set group => 1 Atom 24H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 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 22C basis set group => 2 Atom 23H basis set group => 1 Atom 24H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 346 # of primitive gaussian functions ... 732 # of contracted shells ... 198 # of contracted basis functions ... 500 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 424 # of primitive gaussian functions ... 1156 # of contracted shells ... 265 # of contracted aux-basis functions ... 807 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 ( 0.004 sec) 16407 of 19701 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.003 sec) Storage of shell pair data ... done ( 0.005 sec) Shell pair data done in ( 0.011 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.542 sec ( 0.009 min) One electron matrix time ... 0.132 sec ( 0.002 min) = 24.3% Schwartz matrix evaluation time ... 0.348 sec ( 0.006 min) = 64.3% Two index repulsion integral time ... 0.015 sec ( 0.000 min) = 2.8% Cholesky decomposition of V ... 0.012 sec ( 0.000 min) = 2.1% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 807 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... DHAide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 96 Basis Dimension Dim .... 500 Nuclear Repulsion ENuc .... 773.9150961577 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 ... 6.257e-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 ... 0.031 sec Total time needed ... 0.070 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28905 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28905 Total number of batches ... 464 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 129.54 (65.43%) Average number of basis functions per batch ... 343.64 (68.73%) Average number of large shells per batch ... 98.51 (76.04%) Average number of large basis fcns per batch ... 255.56 (74.37%) Maximum spatial batch extension ... 14.27, 17.55, 17.55 au Average spatial batch extension ... 0.35, 0.37, 0.43 au Time for grid setup = 0.143 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 = 95.013502876 EX = -65.506267216 EC = -3.171190152 EX+EC = -68.677457368 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10671 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10671 Total number of batches ... 180 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.54 (68.96%) Average number of basis functions per batch ... 364.62 (72.92%) Average number of large shells per batch ... 106.50 (78.00%) Average number of large basis fcns per batch ... 280.08 (76.81%) Maximum spatial batch extension ... 9.63, 14.44, 13.83 au Average spatial batch extension ... 0.43, 0.49, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13422 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13422 Total number of batches ... 222 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 134.24 (67.80%) Average number of basis functions per batch ... 355.69 (71.14%) Average number of large shells per batch ... 103.69 (77.24%) Average number of large basis fcns per batch ... 270.72 (76.11%) Maximum spatial batch extension ... 11.60, 11.89, 14.16 au Average spatial batch extension ... 0.41, 0.41, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25335 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25335 Total number of batches ... 405 Average number of points per batch ... 62 Average number of grid points per atom ... 1013 Average number of shells per batch ... 130.33 (65.82%) Average number of basis functions per batch ... 344.79 (68.96%) Average number of large shells per batch ... 99.63 (76.45%) Average number of large basis fcns per batch ... 259.37 (75.22%) Maximum spatial batch extension ... 14.00, 17.44, 18.96 au Average spatial batch extension ... 0.37, 0.39, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 774 GEPOL Volume ... 1535.0642 GEPOL Surface-area ... 794.0185 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 -538.9948518642 0.000000000000 0.01498493 0.00031194 0.0723370 0.078219886 1 -539.0617309800 -0.066879115781 0.03814915 0.00037726 0.0661244 0.066680741 2 -539.1029048871 -0.041173907100 0.04062390 0.00057907 0.0517378 0.052816021 3 -539.1449296665 -0.042024779415 0.06539119 0.00087194 0.0303568 0.031714250 4 -539.1716667460 -0.026737079469 0.01020933 0.00007499 0.0022074 0.001935298 5 -539.1718470246 -0.000180278572 0.02798808 0.00023752 0.0016284 0.001346611 6 -539.1720132368 -0.000166212228 0.00403544 0.00003795 0.0005237 0.000627533 7 -539.1720201054 -0.000006868608 0.00060151 0.00000732 0.0004054 0.000569195 *** 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 8 -539.17203491 -0.0000148084 0.000070 0.000070 0.000169 0.000002 *** Restarting incremental Fock matrix formation *** 9 -539.17204462 -0.0000097056 0.000036 0.000180 0.000645 0.000011 10 -539.17204450 0.0000001191 0.000075 0.000107 0.000044 0.000001 11 -539.17204468 -0.0000001800 0.000006 0.000027 0.000066 0.000001 12 -539.17204467 0.0000000061 0.000008 0.000017 0.000015 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110665 ( 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 ... 110665 Total number of batches ... 1744 Average number of points per batch ... 63 Average number of grid points per atom ... 4427 Average number of shells per batch ... 120.53 (60.88%) Average number of basis functions per batch ... 316.32 (63.26%) Average number of large shells per batch ... 90.02 (74.68%) Average number of large basis fcns per batch ... 230.57 (72.89%) Maximum spatial batch extension ... 15.78, 14.52, 15.88 au Average spatial batch extension ... 0.24, 0.25, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001925624 Integrated number of electrons ... 96.000048828 Previous integrated no of electrons ... 96.022203183 Old exchange energy = -8.898945938 Eh New exchange energy = -8.898971590 Eh Exchange energy change after final integration = -0.000025652 Eh Total energy after final integration = -539.170144714 Eh Final COS-X integration done in = 9.966 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -539.17014471 Eh -14671.56553 eV Components: Nuclear Repulsion : 773.91509616 Eh 21059.30040 eV Electronic Energy : -1313.08524087 Eh -35730.86593 eV One Electron Energy: -2279.52784158 Eh -62029.10607 eV Two Electron Energy: 966.44260071 Eh 26298.24014 eV CPCM Dielectric : -0.08838653 Eh -2.40512 eV Virial components: Potential Energy : -1075.37385131 Eh -29262.41017 eV Kinetic Energy : 536.20370660 Eh 14590.84464 eV Virial Ratio : 2.00553230 DFT components: N(Alpha) : 48.000024413990 electrons N(Beta) : 48.000024413990 electrons N(Total) : 96.000048827980 electrons E(X) : -66.444855264941 Eh E(C) : -3.781740700513 Eh E(XC) : -70.226595965454 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.95529095 Charge-correction : -0.00564697 Eh -0.15366 eV Free-energy (cav+disp) : 0.00450184 Eh 0.12250 eV Corrected G(solv) : -539.17128985 Eh -14671.59669 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0614e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.9257e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.3356e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.8282e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.024189 -272.7720 1 1.0000 -10.018928 -272.6289 2 1.0000 -10.018914 -272.6285 3 1.0000 -10.018478 -272.6167 4 1.0000 -10.018458 -272.6161 5 1.0000 -10.018156 -272.6079 6 1.0000 -10.018089 -272.6061 7 1.0000 -10.017134 -272.5801 8 1.0000 -10.017069 -272.5783 9 1.0000 -10.011395 -272.4239 10 1.0000 -10.011323 -272.4220 11 1.0000 -10.009377 -272.3690 12 1.0000 -10.009348 -272.3682 13 1.0000 -9.969577 -271.2860 14 1.0000 -0.817190 -22.2369 15 1.0000 -0.799427 -21.7535 16 1.0000 -0.741486 -20.1769 17 1.0000 -0.714196 -19.4343 18 1.0000 -0.695589 -18.9280 19 1.0000 -0.687333 -18.7033 20 1.0000 -0.642989 -17.4966 21 1.0000 -0.592680 -16.1276 22 1.0000 -0.556071 -15.1315 23 1.0000 -0.550638 -14.9836 24 1.0000 -0.543921 -14.8008 25 1.0000 -0.494515 -13.4564 26 1.0000 -0.468553 -12.7500 27 1.0000 -0.450502 -12.2588 28 1.0000 -0.417264 -11.3543 29 1.0000 -0.406992 -11.0748 30 1.0000 -0.402943 -10.9646 31 1.0000 -0.402097 -10.9416 32 1.0000 -0.393185 -10.6991 33 1.0000 -0.372322 -10.1314 34 1.0000 -0.355373 -9.6702 35 1.0000 -0.346109 -9.4181 36 1.0000 -0.344814 -9.3829 37 1.0000 -0.334040 -9.0897 38 1.0000 -0.328094 -8.9279 39 1.0000 -0.313780 -8.5384 40 1.0000 -0.303165 -8.2495 41 1.0000 -0.286800 -7.8042 42 1.0000 -0.269872 -7.3436 43 1.0000 -0.238465 -6.4890 44 1.0000 -0.228256 -6.2111 45 1.0000 -0.221373 -6.0239 46 1.0000 -0.212637 -5.7861 47 1.0000 -0.117651 -3.2015 48 0.0000 -0.018110 -0.4928 49 0.0000 -0.005549 -0.1510 50 0.0000 0.000396 0.0108 51 0.0000 0.031849 0.8666 52 0.0000 0.047512 1.2929 53 0.0000 0.058748 1.5986 54 0.0000 0.062171 1.6918 55 0.0000 0.076017 2.0685 56 0.0000 0.087914 2.3922 57 0.0000 0.097556 2.6546 58 0.0000 0.104487 2.8432 59 0.0000 0.105981 2.8839 60 0.0000 0.111058 3.0220 61 0.0000 0.117352 3.1933 62 0.0000 0.136111 3.7038 63 0.0000 0.140139 3.8134 64 0.0000 0.148850 4.0504 65 0.0000 0.151533 4.1234 66 0.0000 0.164888 4.4868 67 0.0000 0.182600 4.9688 68 0.0000 0.183373 4.9898 69 0.0000 0.195298 5.3143 70 0.0000 0.204241 5.5577 71 0.0000 0.206570 5.6211 72 0.0000 0.207189 5.6379 73 0.0000 0.213023 5.7966 74 0.0000 0.213289 5.8039 75 0.0000 0.226439 6.1617 76 0.0000 0.244496 6.6531 77 0.0000 0.245754 6.6873 78 0.0000 0.246622 6.7109 79 0.0000 0.251956 6.8561 80 0.0000 0.255927 6.9641 81 0.0000 0.257257 7.0003 82 0.0000 0.261942 7.1278 83 0.0000 0.272597 7.4177 84 0.0000 0.278754 7.5853 85 0.0000 0.281248 7.6531 86 0.0000 0.288297 7.8449 87 0.0000 0.298186 8.1141 88 0.0000 0.304715 8.2917 89 0.0000 0.324992 8.8435 90 0.0000 0.331136 9.0107 91 0.0000 0.335968 9.1422 92 0.0000 0.336240 9.1495 93 0.0000 0.344988 9.3876 94 0.0000 0.348421 9.4810 95 0.0000 0.356966 9.7135 96 0.0000 0.362737 9.8706 97 0.0000 0.364525 9.9192 98 0.0000 0.370898 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0.617851 16.8126 130 0.0000 0.618683 16.8352 131 0.0000 0.630038 17.1442 132 0.0000 0.641906 17.4672 133 0.0000 0.651966 17.7409 134 0.0000 0.655568 17.8389 135 0.0000 0.663822 18.0635 136 0.0000 0.668092 18.1797 137 0.0000 0.668942 18.2028 138 0.0000 0.675701 18.3868 139 0.0000 0.699970 19.0471 140 0.0000 0.706648 19.2289 141 0.0000 0.712986 19.4013 142 0.0000 0.713610 19.4183 143 0.0000 0.725807 19.7502 144 0.0000 0.736579 20.0433 145 0.0000 0.762692 20.7539 146 0.0000 0.764119 20.7927 147 0.0000 0.770332 20.9618 148 0.0000 0.772313 21.0157 149 0.0000 0.774221 21.0676 150 0.0000 0.790808 21.5190 151 0.0000 0.797482 21.7006 152 0.0000 0.800696 21.7880 153 0.0000 0.804298 21.8861 154 0.0000 0.817039 22.2328 155 0.0000 0.835730 22.7414 156 0.0000 0.839159 22.8347 157 0.0000 0.866494 23.5785 158 0.0000 0.869551 23.6617 159 0.0000 0.876727 23.8570 160 0.0000 0.896619 24.3983 161 0.0000 0.900533 24.5048 162 0.0000 0.904852 24.6223 163 0.0000 0.921967 25.0880 164 0.0000 0.931493 25.3472 165 0.0000 0.943552 25.6754 166 0.0000 0.959861 26.1192 167 0.0000 0.964623 26.2487 168 0.0000 0.972822 26.4718 169 0.0000 0.983572 26.7644 170 0.0000 0.987494 26.8711 171 0.0000 0.995552 27.0903 172 0.0000 1.010608 27.5000 173 0.0000 1.039704 28.2918 174 0.0000 1.074786 29.2464 175 0.0000 1.080471 29.4011 176 0.0000 1.086906 29.5762 177 0.0000 1.100597 29.9488 178 0.0000 1.101242 29.9663 179 0.0000 1.116956 30.3939 180 0.0000 1.126632 30.6572 181 0.0000 1.136831 30.9347 182 0.0000 1.141101 31.0509 183 0.0000 1.152126 31.3510 184 0.0000 1.203031 32.7361 185 0.0000 1.203765 32.7561 186 0.0000 1.208635 32.8886 187 0.0000 1.214421 33.0461 188 0.0000 1.220089 33.2003 189 0.0000 1.232059 33.5260 190 0.0000 1.236375 33.6435 191 0.0000 1.237290 33.6684 192 0.0000 1.260553 34.3014 193 0.0000 1.263413 34.3792 194 0.0000 1.269406 34.5423 195 0.0000 1.273866 34.6637 196 0.0000 1.277061 34.7506 197 0.0000 1.288136 35.0520 198 0.0000 1.295894 35.2631 199 0.0000 1.323007 36.0008 200 0.0000 1.332848 36.2686 201 0.0000 1.367701 37.2170 202 0.0000 1.382876 37.6300 203 0.0000 1.401045 38.1244 204 0.0000 1.405069 38.2339 205 0.0000 1.413477 38.4627 206 0.0000 1.427407 38.8417 207 0.0000 1.431136 38.9432 208 0.0000 1.435271 39.0557 209 0.0000 1.444236 39.2997 210 0.0000 1.455966 39.6188 211 0.0000 1.474939 40.1351 212 0.0000 1.490846 40.5680 213 0.0000 1.501232 40.8506 214 0.0000 1.508815 41.0569 215 0.0000 1.513802 41.1926 216 0.0000 1.529736 41.6262 217 0.0000 1.531882 41.6846 218 0.0000 1.539181 41.8832 219 0.0000 1.542022 41.9605 220 0.0000 1.556675 42.3593 221 0.0000 1.574961 42.8569 222 0.0000 1.588665 43.2298 223 0.0000 1.592185 43.3255 224 0.0000 1.606847 43.7245 225 0.0000 1.613178 43.8968 226 0.0000 1.620611 44.0991 227 0.0000 1.647340 44.8264 228 0.0000 1.658207 45.1221 229 0.0000 1.675133 45.5827 230 0.0000 1.675624 45.5960 231 0.0000 1.678690 45.6795 232 0.0000 1.678981 45.6874 233 0.0000 1.692225 46.0478 234 0.0000 1.702520 46.3279 235 0.0000 1.713869 46.6367 236 0.0000 1.726006 46.9670 237 0.0000 1.729550 47.0634 238 0.0000 1.731602 47.1193 239 0.0000 1.739662 47.3386 240 0.0000 1.759158 47.8691 241 0.0000 1.812985 49.3338 242 0.0000 1.846186 50.2373 243 0.0000 1.849581 50.3297 244 0.0000 1.851464 50.3809 245 0.0000 1.856824 50.5267 246 0.0000 1.888574 51.3907 247 0.0000 1.918796 52.2131 248 0.0000 1.927352 52.4459 249 0.0000 1.946635 52.9706 250 0.0000 1.953181 53.1488 251 0.0000 1.967770 53.5457 252 0.0000 1.976341 53.7790 253 0.0000 1.985089 54.0170 254 0.0000 2.001733 54.4699 255 0.0000 2.019254 54.9467 256 0.0000 2.043478 55.6059 257 0.0000 2.067094 56.2485 258 0.0000 2.090463 56.8844 259 0.0000 2.105127 57.2834 260 0.0000 2.107719 57.3540 261 0.0000 2.121094 57.7179 262 0.0000 2.133161 58.0463 263 0.0000 2.145666 58.3865 264 0.0000 2.159534 58.7639 265 0.0000 2.162458 58.8435 266 0.0000 2.176354 59.2216 267 0.0000 2.191652 59.6379 268 0.0000 2.199464 59.8505 269 0.0000 2.204885 59.9980 270 0.0000 2.223772 60.5119 271 0.0000 2.231938 60.7341 272 0.0000 2.238692 60.9179 273 0.0000 2.252264 61.2872 274 0.0000 2.253831 61.3298 275 0.0000 2.290327 62.3230 276 0.0000 2.316702 63.0407 277 0.0000 2.320850 63.1535 278 0.0000 2.333295 63.4922 279 0.0000 2.352050 64.0025 280 0.0000 2.389918 65.0330 281 0.0000 2.406101 65.4733 282 0.0000 2.413704 65.6802 283 0.0000 2.454157 66.7810 284 0.0000 2.477670 67.4208 285 0.0000 2.483426 67.5775 286 0.0000 2.498787 67.9954 287 0.0000 2.525634 68.7260 288 0.0000 2.527008 68.7634 289 0.0000 2.547678 69.3258 290 0.0000 2.550613 69.4057 291 0.0000 2.572651 70.0054 292 0.0000 2.572945 70.0134 293 0.0000 2.581214 70.2384 294 0.0000 2.588080 70.4252 295 0.0000 2.605778 70.9068 296 0.0000 2.613067 71.1052 297 0.0000 2.614991 71.1575 298 0.0000 2.619001 71.2667 299 0.0000 2.626768 71.4780 300 0.0000 2.638385 71.7941 301 0.0000 2.653226 72.1979 302 0.0000 2.660662 72.4003 303 0.0000 2.687098 73.1197 304 0.0000 2.691185 73.2309 305 0.0000 2.694148 73.3115 306 0.0000 2.707969 73.6876 307 0.0000 2.709536 73.7302 308 0.0000 2.728113 74.2357 309 0.0000 2.739361 74.5418 310 0.0000 2.746729 74.7423 311 0.0000 2.749382 74.8145 312 0.0000 2.767122 75.2972 313 0.0000 2.767780 75.3151 314 0.0000 2.780549 75.6626 315 0.0000 2.785327 75.7926 316 0.0000 2.788575 75.8810 317 0.0000 2.795800 76.0776 318 0.0000 2.814480 76.5859 319 0.0000 2.824440 76.8569 320 0.0000 2.835627 77.1613 321 0.0000 2.848271 77.5054 322 0.0000 2.859237 77.8038 323 0.0000 2.861742 77.8720 324 0.0000 2.866595 78.0040 325 0.0000 2.882829 78.4458 326 0.0000 2.890202 78.6464 327 0.0000 2.894236 78.7562 328 0.0000 2.914570 79.3095 329 0.0000 2.917406 79.3867 330 0.0000 2.938814 79.9692 331 0.0000 2.946242 80.1713 332 0.0000 2.957731 80.4840 333 0.0000 2.961193 80.5782 334 0.0000 2.966468 80.7217 335 0.0000 2.970861 80.8412 336 0.0000 2.993240 81.4502 337 0.0000 3.002963 81.7148 338 0.0000 3.014037 82.0161 339 0.0000 3.036262 82.6209 340 0.0000 3.040345 82.7320 341 0.0000 3.056427 83.1696 342 0.0000 3.063482 83.3616 343 0.0000 3.065463 83.4155 344 0.0000 3.076597 83.7185 345 0.0000 3.095260 84.2263 346 0.0000 3.097019 84.2742 347 0.0000 3.106198 84.5239 348 0.0000 3.131314 85.2074 349 0.0000 3.136498 85.3485 350 0.0000 3.150654 85.7336 351 0.0000 3.154386 85.8352 352 0.0000 3.168237 86.2121 353 0.0000 3.171177 86.2921 354 0.0000 3.185100 86.6710 355 0.0000 3.188870 86.7736 356 0.0000 3.194144 86.9171 357 0.0000 3.197111 86.9978 358 0.0000 3.217640 87.5564 359 0.0000 3.222450 87.6873 360 0.0000 3.224041 87.7306 361 0.0000 3.230560 87.9080 362 0.0000 3.243132 88.2501 363 0.0000 3.257798 88.6492 364 0.0000 3.272307 89.0440 365 0.0000 3.276482 89.1576 366 0.0000 3.277109 89.1747 367 0.0000 3.290952 89.5514 368 0.0000 3.293038 89.6081 369 0.0000 3.309929 90.0678 370 0.0000 3.331208 90.6468 371 0.0000 3.336338 90.7864 372 0.0000 3.342463 90.9530 373 0.0000 3.351003 91.1854 374 0.0000 3.365384 91.5768 375 0.0000 3.380251 91.9813 376 0.0000 3.398821 92.4866 377 0.0000 3.401295 92.5539 378 0.0000 3.407018 92.7097 379 0.0000 3.413425 92.8840 380 0.0000 3.417093 92.9838 381 0.0000 3.432465 93.4021 382 0.0000 3.433693 93.4355 383 0.0000 3.449326 93.8609 384 0.0000 3.461493 94.1920 385 0.0000 3.468682 94.3876 386 0.0000 3.469634 94.4135 387 0.0000 3.479315 94.6770 388 0.0000 3.492940 95.0477 389 0.0000 3.503971 95.3479 390 0.0000 3.515389 95.6586 391 0.0000 3.525478 95.9331 392 0.0000 3.536393 96.2301 393 0.0000 3.540191 96.3335 394 0.0000 3.563129 96.9577 395 0.0000 3.581786 97.4654 396 0.0000 3.595836 97.8477 397 0.0000 3.597463 97.8919 398 0.0000 3.613295 98.3228 399 0.0000 3.639725 99.0420 400 0.0000 3.640935 99.0749 401 0.0000 3.651608 99.3653 402 0.0000 3.656847 99.5079 403 0.0000 3.662145 99.6520 404 0.0000 3.697747 100.6208 405 0.0000 3.758931 102.2857 406 0.0000 3.790615 103.1479 407 0.0000 3.806009 103.5668 408 0.0000 3.822925 104.0271 409 0.0000 3.835973 104.3821 410 0.0000 3.847700 104.7012 411 0.0000 3.858426 104.9931 412 0.0000 3.864806 105.1667 413 0.0000 3.880819 105.6025 414 0.0000 3.883169 105.6664 415 0.0000 3.903367 106.2160 416 0.0000 3.917290 106.5949 417 0.0000 3.932168 106.9997 418 0.0000 3.944037 107.3227 419 0.0000 3.951347 107.5216 420 0.0000 3.960467 107.7698 421 0.0000 3.989753 108.5667 422 0.0000 3.998539 108.8058 423 0.0000 4.037104 109.8552 424 0.0000 4.063551 110.5748 425 0.0000 4.066557 110.6567 426 0.0000 4.081033 111.0505 427 0.0000 4.082286 111.0846 428 0.0000 4.129572 112.3714 429 0.0000 4.143469 112.7495 430 0.0000 4.154548 113.0510 431 0.0000 4.160992 113.2264 432 0.0000 4.169616 113.4610 433 0.0000 4.191236 114.0493 434 0.0000 4.214059 114.6704 435 0.0000 4.223301 114.9219 436 0.0000 4.225847 114.9911 437 0.0000 4.235951 115.2661 438 0.0000 4.250195 115.6537 439 0.0000 4.250280 115.6560 440 0.0000 4.263708 116.0214 441 0.0000 4.286593 116.6441 442 0.0000 4.308564 117.2420 443 0.0000 4.327987 117.7705 444 0.0000 4.347237 118.2943 445 0.0000 4.352650 118.4416 446 0.0000 4.366338 118.8141 447 0.0000 4.424341 120.3924 448 0.0000 4.436317 120.7183 449 0.0000 4.460476 121.3757 450 0.0000 4.469197 121.6130 451 0.0000 4.531338 123.3040 452 0.0000 4.553662 123.9114 453 0.0000 4.558357 124.0392 454 0.0000 4.571219 124.3892 455 0.0000 4.605886 125.3325 456 0.0000 4.614581 125.5691 457 0.0000 4.647738 126.4714 458 0.0000 4.679147 127.3261 459 0.0000 4.728694 128.6743 460 0.0000 4.742651 129.0541 461 0.0000 4.746598 129.1615 462 0.0000 4.786567 130.2491 463 0.0000 4.801940 130.6674 464 0.0000 4.831044 131.4594 465 0.0000 4.867459 132.4503 466 0.0000 4.925312 134.0246 467 0.0000 4.939876 134.4209 468 0.0000 4.975200 135.3821 469 0.0000 5.018279 136.5543 470 0.0000 5.045206 137.2870 471 0.0000 5.108523 139.0100 472 0.0000 5.121769 139.3704 473 0.0000 5.128483 139.5531 474 0.0000 5.207815 141.7118 475 0.0000 5.232792 142.3915 476 0.0000 5.241815 142.6370 477 0.0000 5.345968 145.4712 478 0.0000 5.386428 146.5721 479 0.0000 5.418464 147.4439 480 0.0000 5.493867 149.4957 481 0.0000 5.553249 151.1116 482 0.0000 5.578254 151.7920 483 0.0000 5.660986 154.0433 484 0.0000 5.693321 154.9231 485 0.0000 5.881244 160.0368 486 0.0000 21.846862 594.4833 487 0.0000 22.183316 603.6387 488 0.0000 22.427560 610.2849 489 0.0000 22.562457 613.9557 490 0.0000 22.564978 614.0243 491 0.0000 22.615405 615.3964 492 0.0000 22.647559 616.2714 493 0.0000 22.761416 619.3696 494 0.0000 22.771742 619.6506 495 0.0000 22.794750 620.2767 496 0.0000 22.820969 620.9901 497 0.0000 22.987953 625.5340 498 0.0000 23.364623 635.7837 499 0.0000 23.518376 639.9675 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.083372 0.000000 1 C : -0.779672 0.000000 2 C : 0.274734 0.000000 3 C : 0.281604 0.000000 4 C : 0.072073 0.000000 5 C : -0.314052 0.000000 6 C : -0.184352 0.000000 7 C : -0.137990 0.000000 8 C : -0.354502 0.000000 9 C : -0.342061 0.000000 10 C : -0.146811 0.000000 11 C : -0.175810 0.000000 12 C : -0.326918 0.000000 13 C : 0.081103 0.000000 14 H : 0.112311 0.000000 15 H : 0.120216 0.000000 16 H : 0.115930 0.000000 17 H : 0.105669 0.000000 18 H : 0.113696 0.000000 19 H : 0.112296 0.000000 20 H : 0.107423 0.000000 21 H : 0.122197 0.000000 22 C : -0.156450 0.000000 23 H : 0.111300 0.000000 24 H : 0.104695 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 : 0.893234 s : 0.893234 pz : 0.009898 p : 0.023394 px : 0.004132 py : 0.009363 1 C s : 3.445466 s : 3.445466 pz : 1.272898 p : 3.254971 px : 0.861455 py : 1.120618 dz2 : 0.005835 d : 0.073773 dxz : 0.017771 dyz : 0.013421 dx2y2 : 0.019815 dxy : 0.016932 f0 : 0.000573 f : 0.005462 f+1 : 0.000389 f-1 : 0.000856 f+2 : 0.000471 f-2 : 0.000679 f+3 : 0.001489 f-3 : 0.001005 2 C s : 3.174238 s : 3.174238 pz : 0.885653 p : 2.388974 px : 0.819790 py : 0.683531 dz2 : 0.004780 d : 0.152436 dxz : 0.031141 dyz : 0.024567 dx2y2 : 0.042381 dxy : 0.049567 f0 : 0.001542 f : 0.009618 f+1 : 0.000645 f-1 : 0.000563 f+2 : 0.001025 f-2 : 0.001170 f+3 : 0.003297 f-3 : 0.001377 3 C s : 3.182977 s : 3.182977 pz : 0.887521 p : 2.374567 px : 0.811721 py : 0.675324 dz2 : 0.004772 d : 0.151296 dxz : 0.027950 dyz : 0.027148 dx2y2 : 0.044912 dxy : 0.046514 f0 : 0.001533 f : 0.009556 f+1 : 0.000618 f-1 : 0.000578 f+2 : 0.001020 f-2 : 0.001159 f+3 : 0.003180 f-3 : 0.001467 4 C s : 3.264941 s : 3.264941 pz : 0.973075 p : 2.509813 px : 0.786676 py : 0.750062 dz2 : 0.004596 d : 0.143672 dxz : 0.021604 dyz : 0.022542 dx2y2 : 0.043216 dxy : 0.051714 f0 : 0.001531 f : 0.009501 f+1 : 0.000668 f-1 : 0.000597 f+2 : 0.000912 f-2 : 0.001056 f+3 : 0.003245 f-3 : 0.001490 5 C s : 3.362653 s : 3.362653 pz : 1.011527 p : 2.846079 px : 0.929888 py : 0.904663 dz2 : 0.004695 d : 0.097943 dxz : 0.026919 dyz : 0.004437 dx2y2 : 0.043768 dxy : 0.018124 f0 : 0.001421 f : 0.007377 f+1 : 0.000542 f-1 : 0.000700 f+2 : 0.000257 f-2 : 0.001249 f+3 : 0.002106 f-3 : 0.001101 6 C s : 3.150616 s : 3.150616 pz : 1.047782 p : 2.933392 px : 0.943979 py : 0.941632 dz2 : 0.003714 d : 0.093206 dxz : 0.008839 dyz : 0.019265 dx2y2 : 0.029992 dxy : 0.031396 f0 : 0.001462 f : 0.007138 f+1 : 0.000722 f-1 : 0.000602 f+2 : 0.000738 f-2 : 0.000594 f+3 : 0.002113 f-3 : 0.000906 7 C s : 3.185364 s : 3.185364 pz : 0.988639 p : 2.848767 px : 0.927809 py : 0.932319 dz2 : 0.004517 d : 0.096804 dxz : 0.012223 dyz : 0.018579 dx2y2 : 0.021152 dxy : 0.040334 f0 : 0.001425 f : 0.007055 f+1 : 0.000650 f-1 : 0.000550 f+2 : 0.001150 f-2 : 0.000269 f+3 : 0.002034 f-3 : 0.000977 8 C s : 3.376335 s : 3.376335 pz : 1.038900 p : 2.873863 px : 0.933774 py : 0.901189 dz2 : 0.004803 d : 0.097157 dxz : 0.022548 dyz : 0.004629 dx2y2 : 0.045447 dxy : 0.019730 f0 : 0.001394 f : 0.007147 f+1 : 0.000522 f-1 : 0.000686 f+2 : 0.000299 f-2 : 0.000999 f+3 : 0.002261 f-3 : 0.000985 9 C s : 3.355159 s : 3.355159 pz : 1.037793 p : 2.883838 px : 0.935157 py : 0.910889 dz2 : 0.004494 d : 0.095864 dxz : 0.022532 dyz : 0.004842 dx2y2 : 0.045003 dxy : 0.018993 f0 : 0.001408 f : 0.007200 f+1 : 0.000542 f-1 : 0.000692 f+2 : 0.000275 f-2 : 0.001036 f+3 : 0.002136 f-3 : 0.001111 10 C s : 3.154116 s : 3.154116 pz : 0.990557 p : 2.888458 px : 0.949798 py : 0.948103 dz2 : 0.003799 d : 0.097092 dxz : 0.008878 dyz : 0.022376 dx2y2 : 0.030142 dxy : 0.031897 f0 : 0.001438 f : 0.007145 f+1 : 0.000691 f-1 : 0.000576 f+2 : 0.000820 f-2 : 0.000618 f+3 : 0.002108 f-3 : 0.000895 11 C s : 3.182287 s : 3.182287 pz : 1.045769 p : 2.893515 px : 0.920726 py : 0.927020 dz2 : 0.004472 d : 0.092967 dxz : 0.011321 dyz : 0.016303 dx2y2 : 0.021228 dxy : 0.039644 f0 : 0.001448 f : 0.007041 f+1 : 0.000681 f-1 : 0.000575 f+2 : 0.001035 f-2 : 0.000277 f+3 : 0.002048 f-3 : 0.000977 12 C s : 3.378390 s : 3.378390 pz : 1.012200 p : 2.842462 px : 0.929842 py : 0.900420 dz2 : 0.004867 d : 0.098764 dxz : 0.026620 dyz : 0.004544 dx2y2 : 0.043195 dxy : 0.019537 f0 : 0.001408 f : 0.007301 f+1 : 0.000521 f-1 : 0.000688 f+2 : 0.000289 f-2 : 0.001203 f+3 : 0.002222 f-3 : 0.000970 13 C s : 3.258488 s : 3.258488 pz : 0.971013 p : 2.506407 px : 0.785655 py : 0.749740 dz2 : 0.004545 d : 0.144435 dxz : 0.022584 dyz : 0.022386 dx2y2 : 0.043162 dxy : 0.051758 f0 : 0.001539 f : 0.009567 f+1 : 0.000704 f-1 : 0.000568 f+2 : 0.000821 f-2 : 0.001163 f+3 : 0.003380 f-3 : 0.001391 14 H s : 0.866642 s : 0.866642 pz : 0.004924 p : 0.021047 px : 0.003761 py : 0.012362 15 H s : 0.857822 s : 0.857822 pz : 0.005594 p : 0.021962 px : 0.011086 py : 0.005282 16 H s : 0.862518 s : 0.862518 pz : 0.005006 p : 0.021552 px : 0.009642 py : 0.006904 17 H s : 0.872938 s : 0.872938 pz : 0.005145 p : 0.021392 px : 0.003771 py : 0.012476 18 H s : 0.864432 s : 0.864432 pz : 0.005587 p : 0.021872 px : 0.009491 py : 0.006793 19 H s : 0.866571 s : 0.866571 pz : 0.004916 p : 0.021133 px : 0.003774 py : 0.012444 20 H s : 0.871146 s : 0.871146 pz : 0.005160 p : 0.021432 px : 0.003726 py : 0.012546 21 H s : 0.856163 s : 0.856163 pz : 0.005009 p : 0.021640 px : 0.011262 py : 0.005369 22 C s : 3.048085 s : 3.048085 pz : 1.039407 p : 3.002883 px : 0.938037 py : 1.025439 dz2 : 0.004770 d : 0.099904 dxz : 0.023325 dyz : 0.026054 dx2y2 : 0.029514 dxy : 0.016242 f0 : 0.000697 f : 0.005579 f+1 : 0.000139 f-1 : 0.001075 f+2 : 0.000441 f-2 : 0.000725 f+3 : 0.001554 f-3 : 0.000948 23 H s : 0.868061 s : 0.868061 pz : 0.008528 p : 0.020639 px : 0.004302 py : 0.007809 24 H s : 0.874553 s : 0.874553 pz : 0.008977 p : 0.020752 px : 0.004335 py : 0.007440 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 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 23 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 24 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.128756 0.000000 1 C : -0.376237 0.000000 2 C : -0.160484 0.000000 3 C : -0.160767 0.000000 4 C : -0.139183 0.000000 5 C : -0.153692 0.000000 6 C : -0.214035 0.000000 7 C : -0.190311 0.000000 8 C : -0.165146 0.000000 9 C : -0.164825 0.000000 10 C : -0.190997 0.000000 11 C : -0.213298 0.000000 12 C : -0.153795 0.000000 13 C : -0.138983 0.000000 14 H : 0.149961 0.000000 15 H : 0.142872 0.000000 16 H : 0.145006 0.000000 17 H : 0.145005 0.000000 18 H : 0.142918 0.000000 19 H : 0.149784 0.000000 20 H : 0.145115 0.000000 21 H : 0.144970 0.000000 22 C : -0.184627 0.000000 23 H : 0.156778 0.000000 24 H : 0.155214 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.805093 s : 0.805093 pz : 0.030186 p : 0.066150 px : 0.011607 py : 0.024357 1 C s : 2.841030 s : 2.841030 pz : 1.172402 p : 3.196071 px : 0.945450 py : 1.078219 dz2 : 0.032259 d : 0.307209 dxz : 0.051023 dyz : 0.044543 dx2y2 : 0.093210 dxy : 0.086175 f0 : 0.002743 f : 0.031927 f+1 : 0.003564 f-1 : 0.003122 f+2 : 0.002573 f-2 : 0.003979 f+3 : 0.009216 f-3 : 0.006730 2 C s : 2.713754 s : 2.713754 pz : 0.823607 p : 2.845213 px : 0.998196 py : 1.023411 dz2 : 0.032326 d : 0.545874 dxz : 0.097097 dyz : 0.080433 dx2y2 : 0.158796 dxy : 0.177222 f0 : 0.003427 f : 0.055643 f+1 : 0.003600 f-1 : 0.004139 f+2 : 0.006866 f-2 : 0.007587 f+3 : 0.020622 f-3 : 0.009402 3 C s : 2.713712 s : 2.713712 pz : 0.823847 p : 2.845426 px : 1.000160 py : 1.021419 dz2 : 0.032355 d : 0.545958 dxz : 0.090346 dyz : 0.087129 dx2y2 : 0.160085 dxy : 0.176043 f0 : 0.003423 f : 0.055671 f+1 : 0.003689 f-1 : 0.004053 f+2 : 0.006855 f-2 : 0.007617 f+3 : 0.020343 f-3 : 0.009691 4 C s : 2.705945 s : 2.705945 pz : 0.876175 p : 2.867501 px : 0.979671 py : 1.011655 dz2 : 0.032898 d : 0.510669 dxz : 0.069129 dyz : 0.072576 dx2y2 : 0.154312 dxy : 0.181753 f0 : 0.003914 f : 0.055068 f+1 : 0.003856 f-1 : 0.004135 f+2 : 0.006340 f-2 : 0.006466 f+3 : 0.020486 f-3 : 0.009870 5 C s : 2.765719 s : 2.765719 pz : 0.909598 p : 2.949589 px : 1.052629 py : 0.987362 dz2 : 0.025898 d : 0.396283 dxz : 0.091034 dyz : 0.011309 dx2y2 : 0.164430 dxy : 0.103612 f0 : 0.002727 f : 0.042101 f+1 : 0.004195 f-1 : 0.003037 f+2 : 0.001451 f-2 : 0.008265 f+3 : 0.014208 f-3 : 0.008218 6 C s : 2.769091 s : 2.769091 pz : 0.952645 p : 3.009346 px : 1.003245 py : 1.053456 dz2 : 0.025406 d : 0.392984 dxz : 0.027480 dyz : 0.069904 dx2y2 : 0.129481 dxy : 0.140712 f0 : 0.003083 f : 0.042614 f+1 : 0.003354 f-1 : 0.004101 f+2 : 0.005037 f-2 : 0.004010 f+3 : 0.014821 f-3 : 0.008207 7 C s : 2.772281 s : 2.772281 pz : 0.907764 p : 2.973018 px : 1.021211 py : 1.044043 dz2 : 0.025403 d : 0.402109 dxz : 0.040045 dyz : 0.066869 dx2y2 : 0.109151 dxy : 0.160641 f0 : 0.002814 f : 0.042903 f+1 : 0.003496 f-1 : 0.003839 f+2 : 0.007953 f-2 : 0.001900 f+3 : 0.014688 f-3 : 0.008213 8 C s : 2.766128 s : 2.766128 pz : 0.931774 p : 2.972530 px : 1.056213 py : 0.984543 dz2 : 0.025935 d : 0.385091 dxz : 0.076704 dyz : 0.011270 dx2y2 : 0.166401 dxy : 0.104783 f0 : 0.002900 f : 0.041396 f+1 : 0.004248 f-1 : 0.003033 f+2 : 0.001631 f-2 : 0.006759 f+3 : 0.014622 f-3 : 0.008203 9 C s : 2.765888 s : 2.765888 pz : 0.931474 p : 2.972502 px : 1.053394 py : 0.987633 dz2 : 0.025919 d : 0.385039 dxz : 0.076351 dyz : 0.011657 dx2y2 : 0.165835 dxy : 0.105277 f0 : 0.002901 f : 0.041397 f+1 : 0.004234 f-1 : 0.003044 f+2 : 0.001497 f-2 : 0.006896 f+3 : 0.014501 f-3 : 0.008324 10 C s : 2.771968 s : 2.771968 pz : 0.908314 p : 2.974023 px : 1.007166 py : 1.058543 dz2 : 0.025398 d : 0.402128 dxz : 0.026535 dyz : 0.080300 dx2y2 : 0.130007 dxy : 0.139888 f0 : 0.002812 f : 0.042878 f+1 : 0.003305 f-1 : 0.004023 f+2 : 0.005599 f-2 : 0.004235 f+3 : 0.014784 f-3 : 0.008119 11 C s : 2.769398 s : 2.769398 pz : 0.951992 p : 3.008284 px : 1.016482 py : 1.039810 dz2 : 0.025409 d : 0.392968 dxz : 0.038434 dyz : 0.058971 dx2y2 : 0.109253 dxy : 0.160902 f0 : 0.003083 f : 0.042647 f+1 : 0.003556 f-1 : 0.003906 f+2 : 0.007160 f-2 : 0.001906 f+3 : 0.014735 f-3 : 0.008301 12 C s : 2.765927 s : 2.765927 pz : 0.909706 p : 2.949428 px : 1.055216 py : 0.984506 dz2 : 0.025884 d : 0.396345 dxz : 0.090851 dyz : 0.011445 dx2y2 : 0.164278 dxy : 0.103887 f0 : 0.002725 f : 0.042094 f+1 : 0.004210 f-1 : 0.003022 f+2 : 0.001582 f-2 : 0.008126 f+3 : 0.014384 f-3 : 0.008045 13 C s : 2.705807 s : 2.705807 pz : 0.875840 p : 2.867193 px : 0.970826 py : 1.020527 dz2 : 0.032895 d : 0.510907 dxz : 0.069480 dyz : 0.072448 dx2y2 : 0.158961 dxy : 0.177124 f0 : 0.003920 f : 0.055075 f+1 : 0.003815 f-1 : 0.004179 f+2 : 0.005637 f-2 : 0.007163 f+3 : 0.020783 f-3 : 0.009578 14 H s : 0.791409 s : 0.791409 pz : 0.013677 p : 0.058630 px : 0.010848 py : 0.034105 15 H s : 0.797328 s : 0.797328 pz : 0.015269 p : 0.059800 px : 0.029640 py : 0.014891 16 H s : 0.796089 s : 0.796089 pz : 0.013620 p : 0.058905 px : 0.026319 py : 0.018966 17 H s : 0.796124 s : 0.796124 pz : 0.014291 p : 0.058870 px : 0.010728 py : 0.033851 18 H s : 0.797247 s : 0.797247 pz : 0.015251 p : 0.059835 px : 0.025901 py : 0.018682 19 H s : 0.791599 s : 0.791599 pz : 0.013678 p : 0.058617 px : 0.010877 py : 0.034062 20 H s : 0.796019 s : 0.796019 pz : 0.014283 p : 0.058867 px : 0.010556 py : 0.034028 21 H s : 0.796163 s : 0.796163 pz : 0.013629 p : 0.058867 px : 0.030114 py : 0.015124 22 C s : 2.757695 s : 2.757695 pz : 1.020705 p : 3.005783 px : 0.984673 py : 1.000406 dz2 : 0.038077 d : 0.383544 dxz : 0.058808 dyz : 0.103159 dx2y2 : 0.100212 dxy : 0.083288 f0 : 0.004156 f : 0.037604 f+1 : 0.003275 f-1 : 0.004275 f+2 : 0.005869 f-2 : 0.004270 f+3 : 0.009450 f-3 : 0.006307 23 H s : 0.785676 s : 0.785676 pz : 0.025652 p : 0.057546 px : 0.011766 py : 0.020127 24 H s : 0.787216 s : 0.787216 pz : 0.026816 p : 0.057571 px : 0.011836 py : 0.018918 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 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 23 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 24 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.9166 1.0000 0.0834 0.9708 0.9708 -0.0000 1 C 6.7797 6.0000 -0.7797 3.2746 3.2746 -0.0000 2 C 5.7253 6.0000 0.2747 3.4748 3.4748 0.0000 3 C 5.7184 6.0000 0.2816 3.4308 3.4308 0.0000 4 C 5.9279 6.0000 0.0721 3.6708 3.6708 -0.0000 5 C 6.3141 6.0000 -0.3141 3.8365 3.8365 -0.0000 6 C 6.1844 6.0000 -0.1844 3.7780 3.7780 0.0000 7 C 6.1380 6.0000 -0.1380 3.8263 3.8263 0.0000 8 C 6.3545 6.0000 -0.3545 3.8256 3.8256 -0.0000 9 C 6.3421 6.0000 -0.3421 3.8529 3.8529 -0.0000 10 C 6.1468 6.0000 -0.1468 3.8084 3.8084 -0.0000 11 C 6.1758 6.0000 -0.1758 3.8010 3.8010 0.0000 12 C 6.3269 6.0000 -0.3269 3.8062 3.8062 0.0000 13 C 5.9189 6.0000 0.0811 3.6940 3.6940 0.0000 14 H 0.8877 1.0000 0.1123 0.9647 0.9647 -0.0000 15 H 0.8798 1.0000 0.1202 0.9591 0.9591 -0.0000 16 H 0.8841 1.0000 0.1159 0.9601 0.9601 0.0000 17 H 0.8943 1.0000 0.1057 0.9818 0.9818 -0.0000 18 H 0.8863 1.0000 0.1137 0.9620 0.9620 0.0000 19 H 0.8877 1.0000 0.1123 0.9648 0.9648 0.0000 20 H 0.8926 1.0000 0.1074 0.9806 0.9806 -0.0000 21 H 0.8778 1.0000 0.1222 0.9574 0.9574 -0.0000 22 C 6.1565 6.0000 -0.1565 3.7755 3.7755 -0.0000 23 H 0.8887 1.0000 0.1113 0.9587 0.9587 -0.0000 24 H 0.8953 1.0000 0.1047 0.9547 0.9547 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9474 B( 1-C , 2-C ) : 1.0474 B( 1-C , 3-C ) : 0.9848 B( 2-C , 4-C ) : 1.3205 B( 2-C , 8-C ) : 1.1618 B( 3-C , 9-C ) : 1.1875 B( 3-C , 13-C ) : 1.3219 B( 4-C , 5-C ) : 1.2760 B( 4-C , 22-C ) : 0.9912 B( 5-C , 6-C ) : 1.3439 B( 5-C , 14-H ) : 1.0440 B( 6-C , 7-C ) : 1.3180 B( 6-C , 15-H ) : 0.9955 B( 7-C , 8-C ) : 1.3900 B( 7-C , 16-H ) : 1.0013 B( 8-C , 17-H ) : 1.0486 B( 9-C , 10-C ) : 1.3906 B( 9-C , 20-H ) : 1.0432 B( 10-C , 11-C ) : 1.3194 B( 10-C , 21-H ) : 0.9905 B( 11-C , 12-C ) : 1.3449 B( 11-C , 18-H ) : 1.0065 B( 12-C , 13-C ) : 1.2462 B( 12-C , 19-H ) : 1.0485 B( 13-C , 22-C ) : 1.0370 B( 22-C , 23-H ) : 0.9155 B( 22-C , 24-H ) : 0.8913 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 33 sec Total time .... 93.965 sec Sum of individual times .... 93.168 sec ( 99.2%) Fock matrix formation .... 89.768 sec ( 95.5%) Split-RI-J .... 7.634 sec ( 8.5% of F) Chain of spheres X .... 70.107 sec ( 78.1% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 5.113 sec ( 5.7% of F) Basis function eval. .... 0.676 sec ( 13.2% of XC) Density eval. .... 1.409 sec ( 27.6% of XC) XC-Functional eval. .... 0.044 sec ( 0.9% of XC) XC-Potential eval. .... 2.618 sec ( 51.2% of XC) Diagonalization .... 0.973 sec ( 1.0%) Density matrix formation .... 0.066 sec ( 0.1%) Population analysis .... 0.109 sec ( 0.1%) Initial guess .... 0.474 sec ( 0.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.440 sec ( 0.5%) Grid generation .... 1.339 sec ( 1.4%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.170144713611 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : 0.000520253 0.006151249 0.013703052 2 C : -0.004360586 -0.041256566 -0.016247907 3 C : 0.041761961 0.022111346 -0.000772581 4 C : -0.036458948 0.029508328 -0.000898225 5 C : -0.013911759 -0.010082040 0.003265558 6 C : 0.009422965 0.004430923 0.001201633 7 C : -0.004805559 -0.000450722 0.000002726 8 C : 0.005951600 0.000102786 -0.001093521 9 C : -0.012642316 -0.002395961 -0.001819899 10 C : 0.011319309 -0.004622240 -0.001799614 11 C : -0.006020426 0.001284586 -0.001162667 12 C : 0.004852534 -0.001290611 0.000013169 13 C : -0.007790356 0.005981564 0.001224912 14 C : 0.011698313 -0.012517900 0.003242018 15 H : 0.000164587 0.005693205 -0.000427843 16 H : 0.005398031 0.002488124 0.000304343 17 H : 0.004286456 -0.003502304 0.000076994 18 H : -0.000238714 -0.006638270 0.000558992 19 H : -0.004778771 0.003563465 0.000315105 20 H : 0.001059023 0.005721232 -0.000411983 21 H : -0.001163229 -0.006553142 0.000528197 22 H : -0.004908402 -0.002521266 0.000084317 23 C : 0.000052383 -0.001587351 -0.000498749 24 H : 0.000362818 0.003417014 0.007352026 25 H : 0.000329497 0.003187511 -0.006978969 Difference to translation invariance: : 0.0001006661 0.0002229601 -0.0002389155 Norm of the cartesian gradient ... 0.0912388807 RMS gradient ... 0.0105353585 MAX gradient ... 0.0417619612 ------- TIMINGS ------- Total SCF gradient time ... 18.652 sec One electron gradient .... 0.215 sec ( 1.2%) Prescreening matrices .... 0.208 sec ( 1.1%) RI-J Coulomb gradient .... 1.759 sec ( 9.4%) COSX gradient .... 10.041 sec ( 53.8%) XC gradient .... 4.251 sec ( 22.8%) CPCM gradient .... 1.595 sec ( 8.6%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.575 sec ( 8.4%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.170144714 Eh Current gradient norm .... 0.091238881 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 .... 0.927129217 Lowest eigenvalues of augmented Hessian: -0.013573289 0.012688110 0.016905799 0.017753841 0.019459721 Length of the computed step .... 0.404195867 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.013573 iter: 1 x= -0.021173 g= 9.655486 f(x)= 0.073374 iter: 2 x= -0.025679 g= 4.779152 f(x)= 0.021537 iter: 3 x= -0.026660 g= 3.406116 f(x)= 0.003340 iter: 4 x= -0.026694 g= 3.182827 f(x)= 0.000111 iter: 5 x= -0.026695 g= 3.175257 f(x)= 0.000000 iter: 6 x= -0.026695 g= 3.175248 f(x)= 0.000000 iter: 7 x= -0.026695 g= 3.175248 f(x)= -0.000000 The output lambda is .... -0.026695 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0445440796 RMS(Int)= 1.9850680515 Iter 1: RMS(Cart)= 0.0016368032 RMS(Int)= 0.0013387974 Iter 2: RMS(Cart)= 0.0001951476 RMS(Int)= 0.0001584780 Iter 3: RMS(Cart)= 0.0000235844 RMS(Int)= 0.0000192251 Iter 4: RMS(Cart)= 0.0000027814 RMS(Int)= 0.0000021759 Iter 5: RMS(Cart)= 0.0000003411 RMS(Int)= 0.0000002729 Iter 6: RMS(Cart)= 0.0000000382 RMS(Int)= 0.0000000301 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0053187397 0.0001000000 NO MAX gradient 0.0328803331 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.1304765545 0.0040000000 NO ........................................................ Max(Bonds) 0.0416 Max(Angles) 2.01 Max(Dihed) 7.48 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.1053 0.006820 -0.0098 1.0955 2. B(C 2,C 1) 1.5107 0.032880 -0.0416 1.4691 3. B(C 3,C 1) 1.5105 0.032224 -0.0408 1.4697 4. B(C 4,C 2) 1.4021 -0.002906 0.0025 1.4046 5. B(C 5,C 4) 1.4055 0.013009 -0.0112 1.3943 6. B(C 6,C 5) 1.3913 0.005042 -0.0042 1.3871 7. B(C 7,C 6) 1.3986 0.007227 -0.0061 1.3925 8. B(C 8,C 7) 1.3911 0.009337 -0.0076 1.3835 9. B(C 8,C 2) 1.4054 -0.001001 0.0009 1.4064 10. B(C 9,C 3) 1.4054 -0.000378 0.0004 1.4058 11. B(C 10,C 9) 1.3911 0.009084 -0.0074 1.3837 12. B(C 11,C 10) 1.3986 0.007215 -0.0061 1.3925 13. B(C 12,C 11) 1.3912 0.005284 -0.0044 1.3869 14. B(C 13,C 12) 1.4057 0.012447 -0.0107 1.3950 15. B(C 13,C 3) 1.4019 -0.002986 0.0026 1.4045 16. B(H 14,C 5) 1.0962 0.005733 -0.0080 1.0882 17. B(H 15,C 6) 1.0936 0.005969 -0.0083 1.0854 18. B(H 16,C 7) 1.0935 0.005501 -0.0076 1.0858 19. B(H 17,C 8) 1.0963 0.006587 -0.0092 1.0871 20. B(H 18,C 11) 1.0935 0.005931 -0.0082 1.0852 21. B(H 19,C 12) 1.0962 0.005734 -0.0080 1.0882 22. B(H 20,C 9) 1.0963 0.006698 -0.0094 1.0870 23. B(H 21,C 10) 1.0936 0.005549 -0.0077 1.0859 24. B(C 22,C 13) 1.5102 0.007104 -0.0078 1.5023 25. B(C 22,C 4) 1.5105 0.006798 -0.0074 1.5030 26. B(H 23,C 22) 1.1108 0.007865 -0.0116 1.0992 27. B(H 24,C 22) 1.1110 0.007539 -0.0111 1.0999 28. A(H 0,C 1,C 2) 108.87 -0.002670 2.01 110.87 29. A(H 0,C 1,C 3) 108.87 -0.002661 2.00 110.87 30. A(C 2,C 1,C 3) 116.05 -0.001418 0.58 116.63 31. A(C 1,C 2,C 4) 121.94 -0.005372 0.46 122.40 32. A(C 4,C 2,C 8) 119.11 0.008706 -1.01 118.10 33. A(C 1,C 2,C 8) 118.94 -0.003333 0.55 119.49 34. A(C 1,C 3,C 13) 121.93 -0.005713 0.51 122.44 35. A(C 1,C 3,C 9) 118.97 -0.003224 0.53 119.50 36. A(C 9,C 3,C 13) 119.10 0.008938 -1.04 118.06 37. A(C 2,C 4,C 5) 119.04 -0.003567 0.46 119.49 38. A(C 5,C 4,C 22) 118.96 0.000231 -0.00 118.96 39. A(C 2,C 4,C 22) 122.00 0.003336 -0.45 121.55 40. A(C 4,C 5,C 6) 121.45 -0.002340 0.27 121.72 41. A(C 4,C 5,H 14) 118.87 0.000745 -0.07 118.79 42. A(C 6,C 5,H 14) 119.69 0.001595 -0.20 119.49 43. A(C 5,C 6,C 7) 119.50 0.002361 -0.36 119.14 44. A(C 7,C 6,H 15) 120.39 -0.001118 0.17 120.56 45. A(C 5,C 6,H 15) 120.11 -0.001243 0.19 120.30 46. A(C 6,C 7,H 16) 120.40 0.001314 -0.16 120.24 47. A(C 6,C 7,C 8) 119.46 -0.002122 0.25 119.71 48. A(C 8,C 7,H 16) 120.14 0.000808 -0.09 120.05 49. A(C 7,C 8,H 17) 119.78 0.001023 -0.12 119.66 50. A(C 2,C 8,H 17) 118.79 0.002015 -0.27 118.51 51. A(C 2,C 8,C 7) 121.44 -0.003037 0.39 121.83 52. A(C 3,C 9,C 10) 121.44 -0.003129 0.40 121.85 53. A(C 10,C 9,H 20) 119.72 0.001019 -0.12 119.60 54. A(C 3,C 9,H 20) 118.84 0.002110 -0.29 118.55 55. A(C 9,C 10,C 11) 119.48 -0.002392 0.28 119.76 56. A(C 11,C 10,H 21) 120.40 0.001523 -0.19 120.21 57. A(C 9,C 10,H 21) 120.12 0.000869 -0.09 120.03 58. A(C 10,C 11,C 12) 119.49 0.002612 -0.39 119.09 59. A(C 12,C 11,H 18) 120.12 -0.001291 0.19 120.32 60. A(C 10,C 11,H 18) 120.39 -0.001322 0.20 120.59 61. A(C 13,C 12,H 19) 118.81 0.000654 -0.06 118.75 62. A(C 11,C 12,H 19) 119.74 0.001572 -0.20 119.54 63. A(C 11,C 12,C 13) 121.45 -0.002226 0.26 121.71 64. A(C 12,C 13,C 22) 118.92 0.000017 0.03 118.95 65. A(C 3,C 13,C 22) 122.03 0.003787 -0.51 121.52 66. A(C 3,C 13,C 12) 119.05 -0.003804 0.49 119.54 67. A(H 23,C 22,H 24) 105.42 0.001740 -0.36 105.06 68. A(C 13,C 22,H 24) 108.73 -0.001709 0.33 109.06 69. A(C 4,C 22,H 24) 108.71 -0.001642 0.32 109.03 70. A(C 13,C 22,H 23) 108.75 -0.002006 0.19 108.94 71. A(C 4,C 22,H 23) 108.72 -0.002035 0.20 108.92 72. A(C 4,C 22,C 13) 116.00 0.005386 -0.66 115.33 73. D(C 8,C 2,C 1,C 3) 178.34 -0.000305 -1.54 176.80 74. D(C 8,C 2,C 1,H 0) 55.14 0.006424 -6.25 48.90 75. D(C 4,C 2,C 1,H 0) -124.98 0.007106 -7.45 -132.43 76. D(C 4,C 2,C 1,C 3) -1.79 0.000377 -2.74 -4.53 77. D(C 13,C 3,C 1,H 0) 124.96 -0.007135 7.48 132.44 78. D(C 9,C 3,C 1,C 2) -178.36 0.000284 1.56 -176.79 79. D(C 9,C 3,C 1,H 0) -55.16 -0.006450 6.27 -48.89 80. D(C 13,C 3,C 1,C 2) 1.77 -0.000401 2.77 4.54 81. D(C 22,C 4,C 2,C 8) 179.95 0.000475 -0.01 179.94 82. D(C 22,C 4,C 2,C 1) 0.07 -0.000194 1.20 1.27 83. D(C 5,C 4,C 2,C 1) -179.87 -0.000400 1.10 -178.77 84. D(C 5,C 4,C 2,C 8) 0.01 0.000269 -0.11 -0.10 85. D(C 6,C 5,C 4,C 22) -179.90 -0.000101 -0.34 -180.24 86. D(C 6,C 5,C 4,C 2) 0.04 0.000100 -0.25 -0.21 87. D(H 14,C 5,C 4,C 2) -179.97 -0.000129 0.16 -179.81 88. D(H 14,C 5,C 4,C 22) 0.08 -0.000330 0.07 0.15 89. D(H 15,C 6,C 5,H 14) 0.01 0.000214 -0.33 -0.33 90. D(H 15,C 6,C 5,C 4) 179.99 -0.000017 0.08 180.07 91. D(C 7,C 6,C 5,H 14) 179.96 0.000074 -0.25 179.72 92. D(C 7,C 6,C 5,C 4) -0.05 -0.000157 0.17 0.12 93. D(H 16,C 7,C 6,H 15) 0.01 0.000076 -0.15 -0.15 94. D(H 16,C 7,C 6,C 5) -179.95 0.000216 -0.24 -180.19 95. D(C 8,C 7,C 6,H 15) 179.97 -0.000299 0.36 180.32 96. D(C 8,C 7,C 6,C 5) 0.01 -0.000159 0.27 0.28 97. D(C 2,C 8,C 7,H 16) -179.99 0.000163 -0.13 -180.12 98. D(C 2,C 8,C 7,C 6) 0.04 0.000537 -0.63 -0.59 99. D(H 17,C 8,C 2,C 4) 179.96 -0.000534 0.65 180.60 100. D(H 17,C 8,C 2,C 1) -0.16 0.000111 -0.52 -0.68 101. D(H 17,C 8,C 7,C 6) -179.97 0.000477 -0.73 -180.70 102. D(C 7,C 8,C 2,C 4) -0.05 -0.000594 0.55 0.50 103. D(C 7,C 8,C 2,C 1) 179.83 0.000051 -0.62 179.21 104. D(H 17,C 8,C 7,H 16) -0.01 0.000103 -0.22 -0.23 105. D(H 20,C 9,C 3,C 13) -179.98 0.000511 -0.62 -180.60 106. D(H 20,C 9,C 3,C 1) 0.14 -0.000136 0.55 0.69 107. D(C 10,C 9,C 3,C 13) 0.04 0.000564 -0.52 -0.48 108. D(C 10,C 9,C 3,C 1) -179.83 -0.000083 0.65 -179.18 109. D(H 21,C 10,C 9,H 20) 0.02 -0.000088 0.21 0.23 110. D(H 21,C 10,C 9,C 3) 179.99 -0.000142 0.10 180.10 111. D(C 11,C 10,C 9,H 20) 179.98 -0.000489 0.74 180.72 112. D(C 11,C 10,C 9,C 3) -0.05 -0.000542 0.64 0.59 113. D(H 18,C 11,C 10,H 21) 0.00 -0.000077 0.15 0.15 114. D(H 18,C 11,C 10,C 9) -179.96 0.000324 -0.38 -180.34 115. D(C 12,C 11,C 10,H 21) 179.96 -0.000219 0.24 180.20 116. D(C 12,C 11,C 10,C 9) -0.00 0.000183 -0.30 -0.30 117. D(H 19,C 12,C 11,H 18) 0.00 -0.000224 0.35 0.35 118. D(H 19,C 12,C 11,C 10) -179.96 -0.000083 0.26 -179.70 119. D(C 13,C 12,C 11,H 18) -179.99 0.000007 -0.07 -180.06 120. D(C 13,C 12,C 11,C 10) 0.05 0.000148 -0.16 -0.11 121. D(C 22,C 13,C 12,H 19) -0.11 0.000315 -0.05 -0.16 122. D(C 3,C 13,C 12,H 19) 179.95 0.000105 -0.13 179.82 123. D(C 3,C 13,C 12,C 11) -0.06 -0.000124 0.28 0.22 124. D(C 22,C 13,C 3,C 9) -179.92 -0.000439 -0.04 -179.96 125. D(C 22,C 13,C 3,C 1) -0.05 0.000231 -1.24 -1.29 126. D(C 22,C 13,C 12,C 11) 179.88 0.000086 0.37 180.24 127. D(C 12,C 13,C 3,C 9) 0.01 -0.000224 0.05 0.07 128. D(C 12,C 13,C 3,C 1) 179.88 0.000446 -1.15 178.73 129. D(H 24,C 22,C 4,C 5) 58.76 0.000071 0.31 59.07 130. D(H 24,C 22,C 4,C 2) -121.18 -0.000133 0.21 -120.97 131. D(H 23,C 22,C 4,C 5) -55.53 -0.000052 0.47 -55.06 132. D(H 23,C 22,C 4,C 2) 124.53 -0.000255 0.37 124.90 133. D(C 13,C 22,C 4,C 5) -178.40 0.000362 0.53 -177.87 134. D(C 4,C 22,C 13,C 3) -1.67 -0.000187 -0.41 -2.08 135. D(C 13,C 22,C 4,C 2) 1.66 0.000159 0.44 2.09 136. D(H 24,C 22,C 13,C 12) -58.77 -0.000072 -0.29 -59.06 137. D(H 24,C 22,C 13,C 3) 121.16 0.000140 -0.20 120.96 138. D(H 23,C 22,C 13,C 12) 55.54 0.000029 -0.44 55.10 139. D(H 23,C 22,C 13,C 3) -124.53 0.000240 -0.35 -124.88 140. D(C 4,C 22,C 13,C 12) 178.40 -0.000399 -0.50 177.90 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.059694 -0.632849 0.711308 C 0.014738 0.147401 -0.054050 C 1.330990 0.798320 -0.008909 C -1.158298 1.031996 -0.013177 C 1.481046 2.194794 -0.024251 C 2.760788 2.748053 -0.005049 C 3.897796 1.954521 0.033211 C 3.757599 0.569192 0.050479 C 2.493488 0.007500 0.023544 C -2.447223 0.471504 0.015155 C -3.585247 1.258317 0.037416 C -3.466731 2.645657 0.019408 C -2.202147 3.214002 -0.014480 C -1.047024 2.432050 -0.028772 H 2.863686 3.831370 -0.014092 H 4.882944 2.409758 0.048648 H 4.635726 -0.068951 0.077247 H 2.385369 -1.074184 0.025570 H -4.350358 3.275604 0.030891 H -2.100983 4.297416 -0.023814 H -2.542959 -0.611246 0.017405 H -4.566612 0.793949 0.060677 C 0.291701 3.113024 -0.060230 H 0.356060 3.812998 0.784884 H 0.352702 3.743954 -0.959135 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.112806 -1.195912 1.344177 1 C 6.0000 0 12.011 0.027850 0.278547 -0.102139 2 C 6.0000 0 12.011 2.515206 1.508606 -0.016835 3 C 6.0000 0 12.011 -2.188865 1.950189 -0.024901 4 C 6.0000 0 12.011 2.798772 4.147560 -0.045827 5 C 6.0000 0 12.011 5.217134 5.193067 -0.009541 6 C 6.0000 0 12.011 7.365767 3.693510 0.062760 7 C 6.0000 0 12.011 7.100833 1.075617 0.095391 8 C 6.0000 0 12.011 4.712010 0.014173 0.044491 9 C 6.0000 0 12.011 -4.624582 0.891013 0.028639 10 C 6.0000 0 12.011 -6.775136 2.377875 0.070707 11 C 6.0000 0 12.011 -6.551173 4.999567 0.036676 12 C 6.0000 0 12.011 -4.161455 6.073584 -0.027362 13 C 6.0000 0 12.011 -1.978589 4.595908 -0.054370 14 H 1.0000 0 1.008 5.411583 7.240241 -0.026630 15 H 1.0000 0 1.008 9.227426 4.553783 0.091932 16 H 1.0000 0 1.008 8.760253 -0.130299 0.145975 17 H 1.0000 0 1.008 4.507693 -2.029913 0.048320 18 H 1.0000 0 1.008 -8.220986 6.189995 0.058375 19 H 1.0000 0 1.008 -3.970282 8.120939 -0.045001 20 H 1.0000 0 1.008 -4.805497 -1.155087 0.032890 21 H 1.0000 0 1.008 -8.629647 1.500346 0.114663 22 C 6.0000 0 12.011 0.551235 5.882763 -0.113818 23 H 1.0000 0 1.008 0.672856 7.205523 1.483216 24 H 1.0000 0 1.008 0.666511 7.075049 -1.812503 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.095491452482 0.00000000 0.00000000 C 2 1 0 1.469099466982 110.79230374 0.00000000 C 2 1 3 1.469758762544 110.79433626 228.98299736 C 3 2 1 1.404596688591 122.40453654 227.54604261 C 5 3 2 1.394346796049 119.49804282 181.22259933 C 6 5 3 1.387062682716 121.71727992 359.79509256 C 7 6 5 1.392512172331 119.14077155 0.11690053 C 8 7 6 1.383546053480 119.71143898 0.27651261 C 4 2 1 1.405803496459 119.49564642 311.12180038 C 10 4 2 1.383715689720 121.84871157 180.80980393 C 11 10 4 1.392509450510 119.75595525 0.59389754 C 12 11 10 1.386844494724 119.09198207 359.70438609 C 13 12 11 1.394977633984 121.70796874 359.89398297 H 6 5 3 1.088231062096 118.79417743 180.18846874 H 7 6 5 1.085354717406 120.29658569 180.06964791 H 8 7 6 1.085840769212 120.23509608 179.80736670 H 9 8 7 1.087075926063 119.65676409 179.30318833 H 12 11 10 1.085247336490 120.58888678 179.65674403 H 13 12 11 1.088166646373 119.53816978 180.29748493 H 10 4 2 1.086976260177 118.55113521 0.68432145 H 11 10 4 1.085935594151 120.02864076 180.09797418 C 14 13 12 1.502298910455 118.94840970 180.23665852 H 23 14 13 1.099237859549 108.94862745 55.10131285 H 23 14 13 1.099920042307 109.05934777 300.94483836 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.070178827243 0.00000000 0.00000000 C 2 1 0 2.776195656085 110.79230374 0.00000000 C 2 1 3 2.777441544138 110.79433626 228.98299736 C 3 2 1 2.654303070049 122.40453654 227.54604261 C 5 3 2 2.634933580244 119.49804282 181.22259933 C 6 5 3 2.621168600916 121.71727992 359.79509256 C 7 6 5 2.631466643857 119.14077155 0.11690053 C 8 7 6 2.614523134744 119.71143898 0.27651261 C 4 2 1 2.656583606416 119.49564642 311.12180038 C 10 4 2 2.614843700780 121.84871157 180.80980393 C 11 10 4 2.631461500361 119.75595525 0.59389754 C 12 11 10 2.620756285365 119.09198207 359.70438609 C 13 12 11 2.636125691175 121.70796874 359.89398297 H 6 5 3 2.056458677788 118.79417743 180.18846874 H 7 6 5 2.051023174056 120.29658569 180.06964791 H 8 7 6 2.051941678857 120.23509608 179.80736670 H 9 8 7 2.054275787038 119.65676409 179.30318833 H 12 11 10 2.050820253533 120.58888678 179.65674403 H 13 12 11 2.056336949713 119.53816978 180.29748493 H 10 4 2 2.054087445809 118.55113521 0.68432145 H 11 10 4 2.052120872022 120.02864076 180.09797418 C 14 13 12 2.838933512048 118.94840970 180.23665852 H 23 14 13 2.077258510585 108.94862745 55.10131285 H 23 14 13 2.078547649171 109.05934777 300.94483836 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.942e-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 ... 0.031 sec Total time needed ... 0.070 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28881 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28881 Total number of batches ... 462 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 129.71 (65.51%) Average number of basis functions per batch ... 342.93 (68.59%) Average number of large shells per batch ... 98.68 (76.07%) Average number of large basis fcns per batch ... 255.63 (74.54%) Maximum spatial batch extension ... 13.37, 17.18, 18.62 au Average spatial batch extension ... 0.35, 0.37, 0.48 au Time for grid setup = 0.141 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10665 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10665 Total number of batches ... 180 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.25 (68.81%) Average number of basis functions per batch ... 363.33 (72.67%) Average number of large shells per batch ... 105.79 (77.65%) Average number of large basis fcns per batch ... 277.29 (76.32%) Maximum spatial batch extension ... 9.52, 14.32, 14.18 au Average spatial batch extension ... 0.41, 0.51, 0.62 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13413 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13413 Total number of batches ... 222 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 134.86 (68.11%) Average number of basis functions per batch ... 357.28 (71.46%) Average number of large shells per batch ... 104.24 (77.29%) Average number of large basis fcns per batch ... 272.93 (76.39%) Maximum spatial batch extension ... 9.52, 15.38, 15.73 au Average spatial batch extension ... 0.38, 0.44, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25326 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25326 Total number of batches ... 405 Average number of points per batch ... 62 Average number of grid points per atom ... 1013 Average number of shells per batch ... 131.08 (66.20%) Average number of basis functions per batch ... 346.38 (69.28%) Average number of large shells per batch ... 100.65 (76.79%) Average number of large basis fcns per batch ... 262.46 (75.77%) Maximum spatial batch extension ... 12.66, 16.81, 14.88 au Average spatial batch extension ... 0.36, 0.39, 0.45 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.451 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 765 GEPOL Volume ... 1522.4807 GEPOL Surface-area ... 786.8606 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 -539.1782137585 0.000000000000 0.01360126 0.00016200 0.0049411 0.007969722 1 -539.1788979001 -0.000684141614 0.00671577 0.00008400 0.0044211 0.007148446 2 -539.1799018829 -0.001003982799 0.00751087 0.00013167 0.0036938 0.005772297 3 -539.1811068858 -0.001205002874 0.01364841 0.00023544 0.0021895 0.003493553 *** 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 -539.18180483 -0.0006979434 0.000203 0.000203 0.004892 0.000040 *** Restarting incremental Fock matrix formation *** 5 -539.18180534 -0.0000005118 0.000060 0.000229 0.009475 0.000084 6 -539.18180514 0.0000001982 0.000103 0.000235 0.001271 0.000013 7 -539.18180552 -0.0000003745 0.000046 0.000042 0.000238 0.000003 8 -539.18180550 0.0000000153 0.000017 0.000029 0.000984 0.000009 9 -539.18180552 -0.0000000201 0.000003 0.000008 0.000895 0.000008 10 -539.18180553 -0.0000000063 0.000007 0.000005 0.000023 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110590 ( 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 ... 110590 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4424 Average number of shells per batch ... 121.66 (61.44%) Average number of basis functions per batch ... 319.77 (63.95%) Average number of large shells per batch ... 91.07 (74.86%) Average number of large basis fcns per batch ... 233.67 (73.07%) Maximum spatial batch extension ... 15.01, 13.82, 16.36 au Average spatial batch extension ... 0.23, 0.24, 0.27 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001942118 Integrated number of electrons ... 96.000039734 Previous integrated no of electrons ... 96.021926222 Old exchange energy = -8.912251712 Eh New exchange energy = -8.912279738 Eh Exchange energy change after final integration = -0.000028026 Eh Total energy after final integration = -539.179891417 Eh Final COS-X integration done in = 10.105 sec Total Energy : -539.17989142 Eh -14671.83075 eV Last Energy change ... 1.9372e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 -539.179891416887 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : 0.000869570 0.008694092 0.011745196 2 C : -0.003285746 -0.031749720 -0.017537418 3 C : 0.025009286 0.016851320 0.002670928 4 C : -0.021308047 0.021086557 0.002625319 5 C : -0.009450720 -0.007157458 0.002477702 6 C : 0.006480790 0.003850348 0.000232842 7 C : -0.004403807 -0.000553908 -0.000036956 8 C : 0.004277382 0.000058896 -0.000296832 9 C : -0.009139980 -0.003134415 -0.002595258 10 C : 0.008160243 -0.004758384 -0.002620351 11 C : -0.004348138 0.001013476 -0.000342106 12 C : 0.004456707 -0.001206982 -0.000030045 13 C : -0.005482270 0.005022149 0.000278803 14 C : 0.008086755 -0.008737783 0.002455685 15 H : -0.000081812 0.000291570 -0.000198138 16 H : 0.000528437 0.000182919 0.000155876 17 H : 0.000158866 -0.000260667 -0.000045864 18 H : 0.000217363 -0.000431796 0.000213450 19 H : -0.000448322 0.000446928 0.000174555 20 H : 0.000240105 0.000390924 -0.000182596 21 H : -0.000403446 -0.000241714 0.000168920 22 H : -0.000214603 -0.000040773 -0.000030401 23 C : 0.000253119 0.001672652 -0.000094216 24 H : -0.000033220 -0.000692342 0.001581550 25 H : -0.000021160 -0.000399390 -0.000868656 Difference to translation invariance: : 0.0001173528 0.0001964981 -0.0000980117 Norm of the cartesian gradient ... 0.0636691619 RMS gradient ... 0.0073518816 MAX gradient ... 0.0317497205 ------- TIMINGS ------- Total SCF gradient time ... 18.815 sec One electron gradient .... 0.222 sec ( 1.2%) Prescreening matrices .... 0.209 sec ( 1.1%) RI-J Coulomb gradient .... 1.774 sec ( 9.4%) COSX gradient .... 10.173 sec ( 54.1%) XC gradient .... 4.186 sec ( 22.2%) CPCM gradient .... 1.598 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.579 sec ( 8.4%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.179891417 Eh Current gradient norm .... 0.063669162 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 .... 0.849169344 Lowest eigenvalues of augmented Hessian: -0.014171552 0.013113681 0.016995558 0.017753956 0.019459716 Length of the computed step .... 0.621926190 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.014172 iter: 1 x= -0.024998 g= 27.414713 f(x)= 0.296792 iter: 2 x= -0.036870 g= 9.860392 f(x)= 0.117072 iter: 3 x= -0.045299 g= 4.477157 f(x)= 0.037737 iter: 4 x= -0.047881 g= 2.877732 f(x)= 0.007428 iter: 5 x= -0.048052 g= 2.548632 f(x)= 0.000437 iter: 6 x= -0.048053 g= 2.528673 f(x)= 0.000002 iter: 7 x= -0.048053 g= 2.528594 f(x)= 0.000000 iter: 8 x= -0.048053 g= 2.528594 f(x)= 0.000000 The output lambda is .... -0.048053 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0326114908 RMS(Int)= 0.0256081201 Iter 1: RMS(Cart)= 0.0017052568 RMS(Int)= 0.0014342481 Iter 2: RMS(Cart)= 0.0002283264 RMS(Int)= 0.0001832102 Iter 3: RMS(Cart)= 0.0000277709 RMS(Int)= 0.0000228969 Iter 4: RMS(Cart)= 0.0000034431 RMS(Int)= 0.0000027582 Iter 5: RMS(Cart)= 0.0000004361 RMS(Int)= 0.0000003572 Iter 6: RMS(Cart)= 0.0000000515 RMS(Int)= 0.0000000416 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0097467033 0.0000050000 NO RMS gradient 0.0028682240 0.0001000000 NO MAX gradient 0.0168773125 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.1310894354 0.0040000000 NO ........................................................ Max(Bonds) 0.0421 Max(Angles) 2.64 Max(Dihed) 7.51 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0955 0.001965 -0.0062 1.0893 2. B(C 2,C 1) 1.4691 0.016877 -0.0421 1.4270 3. B(C 3,C 1) 1.4698 0.016614 -0.0414 1.4284 4. B(C 4,C 2) 1.4046 -0.004993 0.0074 1.4120 5. B(C 5,C 4) 1.3943 0.005005 -0.0093 1.3851 6. B(C 6,C 5) 1.3871 -0.000569 -0.0001 1.3869 7. B(C 7,C 6) 1.3925 0.001363 -0.0031 1.3894 8. B(C 8,C 7) 1.3835 0.002916 -0.0054 1.3781 9. B(C 8,C 2) 1.4064 -0.004183 0.0060 1.4124 10. B(C 9,C 3) 1.4058 -0.003957 0.0056 1.4114 11. B(C 10,C 9) 1.3837 0.002893 -0.0053 1.3784 12. B(C 11,C 10) 1.3925 0.001363 -0.0031 1.3894 13. B(C 12,C 11) 1.3868 -0.000573 -0.0001 1.3867 14. B(C 13,C 12) 1.3950 0.004896 -0.0090 1.3860 15. B(C 13,C 3) 1.4046 -0.004922 0.0073 1.4119 16. B(H 14,C 5) 1.0882 0.000330 -0.0021 1.0861 17. B(H 15,C 6) 1.0854 0.000580 -0.0027 1.0826 18. B(H 16,C 7) 1.0858 0.000255 -0.0019 1.0840 19. B(H 17,C 8) 1.0871 0.000363 -0.0024 1.0847 20. B(H 18,C 11) 1.0852 0.000597 -0.0027 1.0825 21. B(H 19,C 12) 1.0882 0.000351 -0.0022 1.0860 22. B(H 20,C 9) 1.0870 0.000339 -0.0024 1.0846 23. B(H 21,C 10) 1.0859 0.000244 -0.0019 1.0841 24. B(C 22,C 13) 1.5023 0.000265 -0.0009 1.5014 25. B(C 22,C 4) 1.5030 0.000191 -0.0007 1.5023 26. B(H 23,C 22) 1.0992 0.000769 -0.0038 1.0955 27. B(H 24,C 22) 1.0999 0.000473 -0.0030 1.0969 28. A(H 0,C 1,C 2) 110.79 -0.001923 2.64 113.44 29. A(H 0,C 1,C 3) 110.79 -0.001756 2.58 113.38 30. A(C 2,C 1,C 3) 116.59 -0.003935 1.42 118.01 31. A(C 1,C 2,C 4) 122.40 -0.001572 0.12 122.53 32. A(C 4,C 2,C 8) 118.10 0.005817 -1.28 116.82 33. A(C 1,C 2,C 8) 119.48 -0.004243 1.15 120.63 34. A(C 1,C 3,C 13) 122.44 -0.001773 0.17 122.61 35. A(C 1,C 3,C 9) 119.50 -0.004098 1.12 120.61 36. A(C 9,C 3,C 13) 118.05 0.005872 -1.30 116.75 37. A(C 2,C 4,C 5) 119.50 -0.002076 0.50 120.00 38. A(C 5,C 4,C 22) 118.96 -0.000455 0.15 119.11 39. A(C 2,C 4,C 22) 121.54 0.002531 -0.65 120.89 40. A(C 4,C 5,C 6) 121.72 -0.002115 0.46 122.18 41. A(C 4,C 5,H 14) 118.79 0.000885 -0.18 118.61 42. A(C 6,C 5,H 14) 119.49 0.001231 -0.28 119.20 43. A(C 5,C 6,C 7) 119.14 0.002223 -0.57 118.57 44. A(C 7,C 6,H 15) 120.56 -0.001076 0.28 120.84 45. A(C 5,C 6,H 15) 120.30 -0.001147 0.30 120.59 46. A(C 6,C 7,H 16) 120.24 0.000774 -0.18 120.05 47. A(C 6,C 7,C 8) 119.71 -0.001494 0.33 120.05 48. A(C 8,C 7,H 16) 120.05 0.000720 -0.15 119.90 49. A(C 7,C 8,H 17) 119.66 0.000853 -0.18 119.47 50. A(C 2,C 8,H 17) 118.51 0.001500 -0.37 118.15 51. A(C 2,C 8,C 7) 121.83 -0.002353 0.55 122.38 52. A(C 3,C 9,C 10) 121.85 -0.002398 0.56 122.41 53. A(C 10,C 9,H 20) 119.60 0.000857 -0.18 119.42 54. A(C 3,C 9,H 20) 118.55 0.001541 -0.38 118.17 55. A(C 9,C 10,C 11) 119.76 -0.001572 0.36 120.11 56. A(C 11,C 10,H 21) 120.21 0.000839 -0.20 120.01 57. A(C 9,C 10,H 21) 120.03 0.000734 -0.16 119.87 58. A(C 10,C 11,C 12) 119.09 0.002336 -0.60 118.49 59. A(C 12,C 11,H 18) 120.32 -0.001159 0.30 120.62 60. A(C 10,C 11,H 18) 120.59 -0.001176 0.30 120.89 61. A(C 13,C 12,H 19) 118.75 0.000884 -0.18 118.57 62. A(C 11,C 12,H 19) 119.54 0.001193 -0.28 119.26 63. A(C 11,C 12,C 13) 121.71 -0.002077 0.46 122.16 64. A(C 12,C 13,C 22) 118.95 -0.000578 0.18 119.13 65. A(C 3,C 13,C 22) 121.51 0.002737 -0.71 120.80 66. A(C 3,C 13,C 12) 119.54 -0.002159 0.53 120.07 67. A(H 23,C 22,H 24) 105.06 0.001029 -0.47 104.58 68. A(C 13,C 22,H 24) 109.06 -0.000644 0.27 109.33 69. A(C 4,C 22,H 24) 109.03 -0.000579 0.24 109.27 70. A(C 13,C 22,H 23) 108.95 -0.000928 0.20 109.15 71. A(C 4,C 22,H 23) 108.92 -0.000921 0.19 109.12 72. A(C 4,C 22,C 13) 115.32 0.001976 -0.44 114.89 73. D(C 8,C 2,C 1,C 3) 176.81 -0.000520 -0.44 176.37 74. D(C 8,C 2,C 1,H 0) 48.88 0.007188 -7.26 41.62 75. D(C 4,C 2,C 1,H 0) -132.45 0.007345 -7.45 -139.91 76. D(C 4,C 2,C 1,C 3) -4.52 -0.000363 -0.63 -5.16 77. D(C 13,C 3,C 1,H 0) 132.46 -0.007451 7.51 139.97 78. D(C 9,C 3,C 1,C 2) -176.81 0.000487 0.49 -176.31 79. D(C 9,C 3,C 1,H 0) -48.88 -0.007303 7.35 -41.53 80. D(C 13,C 3,C 1,C 2) 4.54 0.000339 0.66 5.19 81. D(C 22,C 4,C 2,C 8) 179.94 0.000359 -0.09 179.85 82. D(C 22,C 4,C 2,C 1) 1.26 0.000331 0.09 1.34 83. D(C 5,C 4,C 2,C 1) -178.78 0.000104 0.18 -178.59 84. D(C 5,C 4,C 2,C 8) -0.10 0.000133 0.01 -0.08 85. D(C 6,C 5,C 4,C 22) 179.76 -0.000246 0.04 179.80 86. D(C 6,C 5,C 4,C 2) -0.20 -0.000026 -0.05 -0.26 87. D(H 14,C 5,C 4,C 2) -179.81 -0.000036 0.02 -179.79 88. D(H 14,C 5,C 4,C 22) 0.15 -0.000256 0.11 0.27 89. D(H 15,C 6,C 5,H 14) -0.33 0.000061 -0.10 -0.43 90. D(H 15,C 6,C 5,C 4) -179.93 0.000053 -0.03 -179.96 91. D(C 7,C 6,C 5,H 14) 179.72 -0.000017 -0.08 179.64 92. D(C 7,C 6,C 5,C 4) 0.12 -0.000025 -0.01 0.11 93. D(H 16,C 7,C 6,H 15) -0.15 -0.000026 0.02 -0.13 94. D(H 16,C 7,C 6,C 5) 179.81 0.000052 -0.01 179.80 95. D(C 8,C 7,C 6,H 15) -179.68 -0.000131 0.14 -179.54 96. D(C 8,C 7,C 6,C 5) 0.28 -0.000053 0.11 0.39 97. D(C 2,C 8,C 7,H 16) 179.88 0.000088 -0.04 179.84 98. D(C 2,C 8,C 7,C 6) -0.59 0.000193 -0.16 -0.75 99. D(H 17,C 8,C 2,C 4) -179.40 -0.000147 0.12 -179.28 100. D(H 17,C 8,C 2,C 1) -0.68 -0.000088 -0.05 -0.73 101. D(H 17,C 8,C 7,C 6) 179.30 0.000126 -0.19 179.12 102. D(C 7,C 8,C 2,C 4) 0.50 -0.000213 0.10 0.59 103. D(C 7,C 8,C 2,C 1) 179.22 -0.000154 -0.07 179.14 104. D(H 17,C 8,C 7,H 16) -0.23 0.000022 -0.07 -0.30 105. D(H 20,C 9,C 3,C 13) 179.40 0.000108 -0.07 179.33 106. D(H 20,C 9,C 3,C 1) 0.68 0.000062 0.07 0.76 107. D(C 10,C 9,C 3,C 13) -0.47 0.000179 -0.04 -0.52 108. D(C 10,C 9,C 3,C 1) -179.19 0.000133 0.09 -179.10 109. D(H 21,C 10,C 9,H 20) 0.22 -0.000004 0.05 0.27 110. D(H 21,C 10,C 9,C 3) -179.90 -0.000075 0.03 -179.88 111. D(C 11,C 10,C 9,H 20) -179.28 -0.000126 0.19 -179.09 112. D(C 11,C 10,C 9,C 3) 0.59 -0.000197 0.16 0.76 113. D(H 18,C 11,C 10,H 21) 0.15 0.000028 -0.02 0.14 114. D(H 18,C 11,C 10,C 9) 179.66 0.000149 -0.15 179.50 115. D(C 12,C 11,C 10,H 21) -179.80 -0.000045 -0.01 -179.80 116. D(C 12,C 11,C 10,C 9) -0.30 0.000077 -0.14 -0.44 117. D(H 19,C 12,C 11,H 18) 0.34 -0.000068 0.11 0.46 118. D(H 19,C 12,C 11,C 10) -179.70 0.000004 0.10 -179.60 119. D(C 13,C 12,C 11,H 18) 179.94 -0.000053 0.03 179.97 120. D(C 13,C 12,C 11,C 10) -0.11 0.000019 0.02 -0.09 121. D(C 22,C 13,C 12,H 19) -0.16 0.000240 -0.08 -0.24 122. D(C 3,C 13,C 12,H 19) 179.82 0.000009 0.01 179.83 123. D(C 3,C 13,C 12,C 11) 0.22 -0.000007 0.10 0.32 124. D(C 22,C 13,C 3,C 9) -179.95 -0.000319 0.01 -179.94 125. D(C 22,C 13,C 3,C 1) -1.28 -0.000299 -0.13 -1.41 126. D(C 22,C 13,C 12,C 11) -179.76 0.000224 0.00 -179.76 127. D(C 12,C 13,C 3,C 9) 0.07 -0.000081 -0.08 -0.02 128. D(C 12,C 13,C 3,C 1) 178.74 -0.000061 -0.23 178.52 129. D(H 24,C 22,C 4,C 5) 59.07 0.000160 0.05 59.12 130. D(H 24,C 22,C 4,C 2) -120.97 -0.000066 0.15 -120.82 131. D(H 23,C 22,C 4,C 5) -55.06 -0.000261 0.39 -54.68 132. D(H 23,C 22,C 4,C 2) 124.90 -0.000487 0.48 125.39 133. D(C 13,C 22,C 4,C 5) -177.88 0.000274 0.28 -177.60 134. D(C 4,C 22,C 13,C 3) -2.08 -0.000066 -0.36 -2.43 135. D(C 13,C 22,C 4,C 2) 2.08 0.000048 0.38 2.47 136. D(H 24,C 22,C 13,C 12) -59.06 -0.000154 -0.05 -59.10 137. D(H 24,C 22,C 13,C 3) 120.96 0.000083 -0.14 120.82 138. D(H 23,C 22,C 13,C 12) 55.10 0.000228 -0.36 54.74 139. D(H 23,C 22,C 13,C 3) -124.88 0.000464 -0.46 -125.34 140. D(C 4,C 22,C 13,C 12) 177.91 -0.000303 -0.26 177.64 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.064493 -0.680597 0.609202 C 0.018354 0.182799 -0.049789 C 1.304507 0.800027 -0.003208 C -1.131619 1.029525 -0.007339 C 1.477162 2.201366 -0.023782 C 2.751934 2.742741 -0.005046 C 3.889978 1.951332 0.039072 C 3.738248 0.570510 0.062764 C 2.477665 0.014284 0.034381 C -2.429546 0.475903 0.027236 C -3.565482 1.256300 0.050576 C -3.460225 2.641400 0.024540 C -2.195196 3.207809 -0.015696 C -1.042412 2.438492 -0.028710 H 2.858276 3.823554 -0.018089 H 4.874296 2.401903 0.053458 H 4.611349 -0.071109 0.093984 H 2.370492 -1.065073 0.038758 H -4.344086 3.266305 0.034349 H -2.098054 4.289361 -0.029901 H -2.525331 -0.604444 0.033108 H -4.542359 0.787161 0.078955 C 0.292559 3.123718 -0.067626 H 0.357772 3.831962 0.765575 H 0.353568 3.748921 -0.966887 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.121875 -1.286142 1.151226 1 C 6.0000 0 12.011 0.034684 0.345440 -0.094088 2 C 6.0000 0 12.011 2.465161 1.511833 -0.006062 3 C 6.0000 0 12.011 -2.138450 1.945521 -0.013868 4 C 6.0000 0 12.011 2.791431 4.159978 -0.044942 5 C 6.0000 0 12.011 5.200402 5.183029 -0.009535 6 C 6.0000 0 12.011 7.350992 3.687483 0.073836 7 C 6.0000 0 12.011 7.064264 1.078108 0.118606 8 C 6.0000 0 12.011 4.682108 0.026993 0.064971 9 C 6.0000 0 12.011 -4.591176 0.899326 0.051468 10 C 6.0000 0 12.011 -6.737784 2.374063 0.095574 11 C 6.0000 0 12.011 -6.538878 4.991523 0.046374 12 C 6.0000 0 12.011 -4.148319 6.061881 -0.029662 13 C 6.0000 0 12.011 -1.969872 4.608083 -0.054254 14 H 1.0000 0 1.008 5.401360 7.225469 -0.034182 15 H 1.0000 0 1.008 9.211084 4.538938 0.101021 16 H 1.0000 0 1.008 8.714186 -0.134376 0.177605 17 H 1.0000 0 1.008 4.479580 -2.012697 0.073243 18 H 1.0000 0 1.008 -8.209133 6.172422 0.064911 19 H 1.0000 0 1.008 -3.964748 8.105717 -0.056504 20 H 1.0000 0 1.008 -4.772185 -1.142234 0.062566 21 H 1.0000 0 1.008 -8.583815 1.487519 0.149203 22 C 6.0000 0 12.011 0.552857 5.902971 -0.127795 23 H 1.0000 0 1.008 0.676090 7.241358 1.446727 24 H 1.0000 0 1.008 0.668147 7.084434 -1.827152 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.089305048420 0.00000000 0.00000000 C 2 1 0 1.427350938906 113.05019091 0.00000000 C 2 1 3 1.428700781984 112.98888724 222.85785537 C 3 2 1 1.412084287122 122.60451598 220.00964036 C 5 3 2 1.385093384676 120.01438757 181.37731138 C 6 5 3 1.386873170348 122.18222120 359.74596501 C 7 6 5 1.389334871369 118.55958582 0.11097330 C 8 7 6 1.378137193811 120.04485218 0.38515135 C 4 2 1 1.411491338686 120.55872999 318.55347792 C 10 4 2 1.378374050387 122.42228153 180.89076855 C 11 10 4 1.389337667507 120.11207389 0.75783202 C 12 11 10 1.386627911431 118.48273306 359.56448966 C 13 12 11 1.385975955035 122.16415434 359.90944587 H 6 5 3 1.086109980328 118.61371422 180.20530454 H 7 6 5 1.082637378352 120.59688351 180.03793199 H 8 7 6 1.083953341741 120.05442268 179.79786082 H 9 8 7 1.084673749458 119.46714855 179.12067201 H 12 11 10 1.082502934415 120.89651993 179.50304616 H 13 12 11 1.085998053153 119.26117413 180.39214918 H 10 4 2 1.084600769794 118.16602154 0.74910801 H 11 10 4 1.084060227084 119.87156687 180.12612826 C 14 13 12 1.501064956967 119.11553814 180.22511741 H 23 14 13 1.095484539504 109.16871304 54.75044143 H 23 14 13 1.096937210282 109.32322179 300.90297398 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.058488217811 0.00000000 0.00000000 C 2 1 0 2.697302371527 113.05019091 0.00000000 C 2 1 3 2.699853205269 112.98888724 222.85785537 C 3 2 1 2.668452580674 122.60451598 220.00964036 C 5 3 2 2.617447166943 120.01438757 181.37731138 C 6 5 3 2.620810474441 122.18222120 359.74596501 C 7 6 5 2.625462415195 118.55958582 0.11097330 C 8 7 6 2.604301871274 120.04485218 0.38515135 C 4 2 1 2.667332070519 120.55872999 318.55347792 C 10 4 2 2.604749465336 122.42228153 180.89076855 C 11 10 4 2.625467699129 120.11207389 0.75783202 C 12 11 10 2.620347002256 118.48273306 359.56448966 C 13 12 11 2.619114983215 122.16415434 359.90944587 H 6 5 3 2.052450414138 118.61371422 180.20530454 H 7 6 5 2.045888147432 120.59688351 180.03793199 H 8 7 6 2.048374957839 120.05442268 179.79786082 H 9 8 7 2.049736331130 119.46714855 179.12067201 H 12 11 10 2.045634085211 120.89651993 179.50304616 H 13 12 11 2.052238902431 119.26117413 180.39214918 H 10 4 2 2.049598419550 118.16602154 0.74910801 H 11 10 4 2.048576941865 119.87156687 180.12612826 C 14 13 12 2.836601677894 119.11553814 180.22511741 H 23 14 13 2.070165763608 109.16871304 54.75044143 H 23 14 13 2.072910913541 109.32322179 300.90297398 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.815e-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 ... 0.031 sec Total time needed ... 0.071 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28869 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28869 Total number of batches ... 463 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 129.86 (65.59%) Average number of basis functions per batch ... 342.98 (68.60%) Average number of large shells per batch ... 99.41 (76.55%) Average number of large basis fcns per batch ... 257.88 (75.19%) Maximum spatial batch extension ... 11.72, 14.76, 16.53 au Average spatial batch extension ... 0.33, 0.35, 0.43 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10671 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10671 Total number of batches ... 180 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.17 (68.77%) Average number of basis functions per batch ... 361.50 (72.30%) Average number of large shells per batch ... 106.21 (78.00%) Average number of large basis fcns per batch ... 278.46 (77.03%) Maximum spatial batch extension ... 9.45, 14.77, 14.17 au Average spatial batch extension ... 0.40, 0.48, 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) 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13415 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13415 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 135.00 (68.18%) Average number of basis functions per batch ... 357.83 (71.57%) Average number of large shells per batch ... 104.93 (77.73%) Average number of large basis fcns per batch ... 274.66 (76.76%) Maximum spatial batch extension ... 9.45, 15.96, 18.84 au Average spatial batch extension ... 0.39, 0.46, 0.60 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25331 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25331 Total number of batches ... 406 Average number of points per batch ... 62 Average number of grid points per atom ... 1013 Average number of shells per batch ... 131.92 (66.63%) Average number of basis functions per batch ... 349.27 (69.85%) Average number of large shells per batch ... 101.52 (76.95%) Average number of large basis fcns per batch ... 264.87 (75.83%) Maximum spatial batch extension ... 9.48, 14.09, 19.85 au Average spatial batch extension ... 0.36, 0.38, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.449 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 762 GEPOL Volume ... 1514.7976 GEPOL Surface-area ... 782.8105 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 -539.1839896615 0.000000000000 0.01389972 0.00017347 0.0052830 0.008114635 1 -539.1846634401 -0.000673778567 0.00763569 0.00008816 0.0047810 0.007274733 2 -539.1856465760 -0.000983135905 0.00566260 0.00011362 0.0037779 0.005889732 3 -539.1868273751 -0.001180799135 0.01205867 0.00023494 0.0024299 0.003555395 *** 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 -539.18751635 -0.0006889755 0.000116 0.000116 0.009618 0.000092 *** Restarting incremental Fock matrix formation *** 5 -539.18751666 -0.0000003093 0.000063 0.000390 0.008785 0.000084 6 -539.18751642 0.0000002430 0.000118 0.000262 0.000520 0.000005 7 -539.18751692 -0.0000005070 0.000045 0.000070 0.000869 0.000007 8 -539.18751691 0.0000000128 0.000019 0.000035 0.000946 0.000009 9 -539.18751692 -0.0000000094 0.000004 0.000012 0.000767 0.000008 10 -539.18751693 -0.0000000071 0.000006 0.000009 0.000069 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110534 ( 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 ... 110534 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 122.52 (61.88%) Average number of basis functions per batch ... 321.58 (64.32%) Average number of large shells per batch ... 91.76 (74.90%) Average number of large basis fcns per batch ... 235.45 (73.22%) Maximum spatial batch extension ... 13.41, 20.14, 24.57 au Average spatial batch extension ... 0.22, 0.24, 0.27 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001619199 Integrated number of electrons ... 95.999981189 Previous integrated no of electrons ... 96.018809824 Old exchange energy = -8.919347310 Eh New exchange energy = -8.919377037 Eh Exchange energy change after final integration = -0.000029727 Eh Total energy after final integration = -539.185927454 Eh Final COS-X integration done in = 10.097 sec Total Energy : -539.18592745 Eh -14671.99500 eV Last Energy change ... 1.1383e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 -539.185927453810 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : 0.000966251 0.009650789 0.011619839 2 C : -0.001279681 -0.014203728 -0.017638334 3 C : 0.000861506 0.006625031 0.003369253 4 C : 0.000218302 0.006721188 0.003363734 5 C : -0.003202708 -0.003275016 0.002313780 6 C : 0.002410074 0.001198619 -0.000166085 7 C : -0.003494047 -0.000732241 -0.000036241 8 C : 0.001023551 0.000043131 -0.000065664 9 C : -0.002697403 -0.001523342 -0.002665488 10 C : 0.002441436 -0.001955559 -0.002725205 11 C : -0.001026488 0.000453980 -0.000075592 12 C : 0.003395462 -0.001167362 -0.000033359 13 C : -0.002228420 0.001800474 -0.000124378 14 C : 0.002744806 -0.003730036 0.002290099 15 H : -0.000039876 -0.001413599 -0.000113141 16 H : -0.000926170 -0.000572269 0.000053989 17 H : -0.000902928 0.000840082 -0.000069043 18 H : 0.000243113 0.001539468 0.000032523 19 H : 0.000859071 -0.000551130 0.000077895 20 H : -0.000133291 -0.001297120 -0.000097014 21 H : -0.000045435 0.001700964 -0.000017029 22 H : 0.001021039 0.000872567 -0.000060594 23 C : 0.000234421 0.002163344 0.000257813 24 H : -0.000153038 -0.001849529 -0.000751445 25 H : -0.000082695 -0.001109215 0.001386298 Difference to translation invariance: : 0.0002068513 0.0002294905 0.0001266131 Norm of the cartesian gradient ... 0.0318290774 RMS gradient ... 0.0036753053 MAX gradient ... 0.0176383336 ------- TIMINGS ------- Total SCF gradient time ... 18.948 sec One electron gradient .... 0.217 sec ( 1.1%) Prescreening matrices .... 0.209 sec ( 1.1%) RI-J Coulomb gradient .... 1.788 sec ( 9.4%) COSX gradient .... 10.209 sec ( 53.9%) XC gradient .... 4.395 sec ( 23.2%) CPCM gradient .... 1.592 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.572 sec ( 8.3%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.185927454 Eh Current gradient norm .... 0.031829077 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 .... 0.851620259 Lowest eigenvalues of augmented Hessian: -0.008905147 0.013139048 0.016765230 0.017753972 0.019459714 Length of the computed step .... 0.615484729 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.008905 iter: 1 x= -0.016877 g= 36.229894 f(x)= 0.288821 iter: 2 x= -0.025180 g= 13.400082 f(x)= 0.111261 iter: 3 x= -0.030631 g= 6.313525 f(x)= 0.034416 iter: 4 x= -0.032096 g= 4.229292 f(x)= 0.006197 iter: 5 x= -0.032174 g= 3.832969 f(x)= 0.000297 iter: 6 x= -0.032174 g= 3.813456 f(x)= 0.000001 iter: 7 x= -0.032174 g= 3.813406 f(x)= 0.000000 iter: 8 x= -0.032174 g= 3.813406 f(x)= 0.000000 The output lambda is .... -0.032174 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0351015846 RMS(Int)= 0.5314932315 Iter 1: RMS(Cart)= 0.0018763513 RMS(Int)= 0.0015593244 Iter 2: RMS(Cart)= 0.0002685209 RMS(Int)= 0.0002225125 Iter 3: RMS(Cart)= 0.0000331610 RMS(Int)= 0.0000277270 Iter 4: RMS(Cart)= 0.0000046573 RMS(Int)= 0.0000038537 Iter 5: RMS(Cart)= 0.0000005835 RMS(Int)= 0.0000004866 Iter 6: RMS(Cart)= 0.0000000802 RMS(Int)= 0.0000000665 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0060360369 0.0000050000 NO RMS gradient 0.0016932837 0.0001000000 NO MAX gradient 0.0074780703 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.1434040033 0.0040000000 NO ........................................................ Max(Bonds) 0.0136 Max(Angles) 2.60 Max(Dihed) 8.22 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) 1.0893 -0.000700 -0.0020 1.0873 2. B(C 2,C 1) 1.4274 -0.002153 -0.0136 1.4137 3. B(C 3,C 1) 1.4287 -0.001943 -0.0136 1.4151 4. B(C 4,C 2) 1.4121 -0.003710 0.0058 1.4178 5. B(C 5,C 4) 1.3851 -0.000634 -0.0037 1.3814 6. B(C 6,C 5) 1.3869 -0.002816 0.0019 1.3888 7. B(C 7,C 6) 1.3893 -0.001740 -0.0001 1.3892 8. B(C 8,C 7) 1.3781 -0.001312 -0.0014 1.3767 9. B(C 8,C 2) 1.4125 -0.002762 0.0041 1.4166 10. B(C 9,C 3) 1.4115 -0.002805 0.0040 1.4155 11. B(C 10,C 9) 1.3784 -0.001204 -0.0015 1.3769 12. B(C 11,C 10) 1.3893 -0.001749 -0.0001 1.3893 13. B(C 12,C 11) 1.3866 -0.002898 0.0020 1.3886 14. B(C 13,C 12) 1.3860 -0.000451 -0.0037 1.3823 15. B(C 13,C 3) 1.4119 -0.003622 0.0057 1.4176 16. B(H 14,C 5) 1.0861 -0.001367 0.0001 1.0862 17. B(H 15,C 6) 1.0826 -0.001063 -0.0006 1.0820 18. B(H 16,C 7) 1.0840 -0.001253 0.0000 1.0840 19. B(H 17,C 8) 1.0847 -0.001597 0.0002 1.0849 20. B(H 18,C 11) 1.0825 -0.001045 -0.0006 1.0819 21. B(H 19,C 12) 1.0860 -0.001364 0.0001 1.0861 22. B(H 20,C 9) 1.0846 -0.001629 0.0002 1.0848 23. B(H 21,C 10) 1.0841 -0.001263 0.0000 1.0841 24. B(C 22,C 13) 1.5011 -0.002871 0.0031 1.5042 25. B(C 22,C 4) 1.5020 -0.002770 0.0031 1.5050 26. B(H 23,C 22) 1.0955 -0.001773 -0.0001 1.0954 27. B(H 24,C 22) 1.0969 -0.001788 0.0002 1.0971 28. A(H 0,C 1,C 2) 113.05 -0.001726 2.60 115.65 29. A(H 0,C 1,C 3) 112.99 -0.001533 2.54 115.52 30. A(C 2,C 1,C 3) 117.91 -0.003018 1.21 119.11 31. A(C 1,C 2,C 4) 122.60 0.001596 -0.34 122.27 32. A(C 4,C 2,C 8) 116.80 0.001718 -0.68 116.13 33. A(C 1,C 2,C 8) 120.58 -0.003317 1.01 121.59 34. A(C 1,C 3,C 13) 122.69 0.001576 -0.32 122.37 35. A(C 1,C 3,C 9) 120.56 -0.003236 0.99 121.55 36. A(C 9,C 3,C 13) 116.73 0.001658 -0.68 116.06 37. A(C 2,C 4,C 5) 120.01 -0.000398 0.24 120.26 38. A(C 5,C 4,C 22) 119.09 -0.000381 0.15 119.24 39. A(C 2,C 4,C 22) 120.89 0.000779 -0.39 120.50 40. A(C 4,C 5,C 6) 122.18 -0.001096 0.31 122.49 41. A(C 4,C 5,H 14) 118.61 0.000588 -0.14 118.47 42. A(C 6,C 5,H 14) 119.20 0.000507 -0.17 119.03 43. A(C 5,C 6,C 7) 118.56 0.001416 -0.41 118.15 44. A(C 7,C 6,H 15) 120.84 -0.000755 0.21 121.05 45. A(C 5,C 6,H 15) 120.60 -0.000660 0.20 120.79 46. A(C 6,C 7,H 16) 120.05 0.000136 -0.08 119.97 47. A(C 6,C 7,C 8) 120.04 -0.000736 0.23 120.28 48. A(C 8,C 7,H 16) 119.90 0.000599 -0.15 119.75 49. A(C 7,C 8,H 17) 119.47 0.000313 -0.09 119.38 50. A(C 2,C 8,H 17) 118.14 0.000590 -0.21 117.93 51. A(C 2,C 8,C 7) 122.39 -0.000903 0.30 122.69 52. A(C 3,C 9,C 10) 122.42 -0.000907 0.30 122.72 53. A(C 10,C 9,H 20) 119.41 0.000300 -0.09 119.33 54. A(C 3,C 9,H 20) 118.17 0.000606 -0.21 117.95 55. A(C 9,C 10,C 11) 120.11 -0.000669 0.23 120.35 56. A(C 11,C 10,H 21) 120.01 0.000085 -0.08 119.93 57. A(C 9,C 10,H 21) 119.87 0.000583 -0.15 119.72 58. A(C 10,C 11,C 12) 118.48 0.001394 -0.41 118.07 59. A(C 12,C 11,H 18) 120.62 -0.000631 0.19 120.81 60. A(C 10,C 11,H 18) 120.90 -0.000763 0.22 121.12 61. A(C 13,C 12,H 19) 118.57 0.000633 -0.15 118.43 62. A(C 11,C 12,H 19) 119.26 0.000485 -0.16 119.10 63. A(C 11,C 12,C 13) 122.16 -0.001119 0.31 122.47 64. A(C 12,C 13,C 22) 119.12 -0.000382 0.16 119.27 65. A(C 3,C 13,C 22) 120.80 0.000739 -0.40 120.40 66. A(C 3,C 13,C 12) 120.08 -0.000357 0.25 120.33 67. A(H 23,C 22,H 24) 104.58 0.000190 -0.36 104.22 68. A(C 13,C 22,H 24) 109.32 0.000512 0.11 109.43 69. A(C 4,C 22,H 24) 109.27 0.000563 0.09 109.36 70. A(C 13,C 22,H 23) 109.17 0.000298 -0.03 109.14 71. A(C 4,C 22,H 23) 109.14 0.000333 -0.04 109.10 72. A(C 4,C 22,C 13) 114.86 -0.001721 0.18 115.04 73. D(C 8,C 2,C 1,C 3) 176.41 -0.000493 -0.96 175.45 74. D(C 8,C 2,C 1,H 0) 41.53 0.007380 -7.93 33.61 75. D(C 4,C 2,C 1,H 0) -139.99 0.007286 -8.16 -148.15 76. D(C 4,C 2,C 1,C 3) -5.11 -0.000588 -1.20 -6.30 77. D(C 13,C 3,C 1,H 0) 140.05 -0.007379 8.22 148.27 78. D(C 9,C 3,C 1,C 2) -176.35 0.000473 1.00 -175.36 79. D(C 9,C 3,C 1,H 0) -41.45 -0.007478 7.99 -33.46 80. D(C 13,C 3,C 1,C 2) 5.14 0.000572 1.22 6.37 81. D(C 22,C 4,C 2,C 8) 179.84 0.000277 0.06 179.90 82. D(C 22,C 4,C 2,C 1) 1.31 0.000441 0.28 1.58 83. D(C 5,C 4,C 2,C 1) -178.62 0.000250 0.27 -178.35 84. D(C 5,C 4,C 2,C 8) -0.09 0.000086 0.06 -0.04 85. D(C 6,C 5,C 4,C 22) 179.82 -0.000240 -0.08 179.74 86. D(C 6,C 5,C 4,C 2) -0.25 -0.000051 -0.08 -0.33 87. D(H 14,C 5,C 4,C 2) -179.79 -0.000015 0.04 -179.76 88. D(H 14,C 5,C 4,C 22) 0.28 -0.000204 0.03 0.31 89. D(H 15,C 6,C 5,H 14) -0.42 0.000004 -0.10 -0.53 90. D(H 15,C 6,C 5,C 4) -179.96 0.000040 0.01 -179.95 91. D(C 7,C 6,C 5,H 14) 179.65 -0.000031 -0.12 179.53 92. D(C 7,C 6,C 5,C 4) 0.11 0.000006 -0.00 0.11 93. D(H 16,C 7,C 6,H 15) -0.13 -0.000048 -0.00 -0.13 94. D(H 16,C 7,C 6,C 5) 179.80 -0.000013 0.02 179.81 95. D(C 8,C 7,C 6,H 15) -179.54 -0.000039 0.09 -179.45 96. D(C 8,C 7,C 6,C 5) 0.39 -0.000004 0.10 0.49 97. D(C 2,C 8,C 7,H 16) 179.83 0.000067 -0.04 179.79 98. D(C 2,C 8,C 7,C 6) -0.75 0.000055 -0.13 -0.88 99. D(H 17,C 8,C 2,C 4) -179.28 0.000008 0.05 -179.23 100. D(H 17,C 8,C 2,C 1) -0.72 -0.000077 -0.16 -0.88 101. D(H 17,C 8,C 7,C 6) 179.12 -0.000039 -0.14 178.98 102. D(C 7,C 8,C 2,C 4) 0.60 -0.000086 0.05 0.64 103. D(C 7,C 8,C 2,C 1) 179.16 -0.000171 -0.17 178.99 104. D(H 17,C 8,C 7,H 16) -0.29 -0.000028 -0.05 -0.34 105. D(H 20,C 9,C 3,C 13) 179.34 -0.000044 -0.01 179.33 106. D(H 20,C 9,C 3,C 1) 0.75 0.000046 0.20 0.95 107. D(C 10,C 9,C 3,C 13) -0.52 0.000048 0.01 -0.51 108. D(C 10,C 9,C 3,C 1) -179.11 0.000137 0.22 -178.89 109. D(H 21,C 10,C 9,H 20) 0.27 0.000041 0.03 0.30 110. D(H 21,C 10,C 9,C 3) -179.87 -0.000051 0.02 -179.86 111. D(C 11,C 10,C 9,H 20) -179.10 0.000043 0.14 -178.96 112. D(C 11,C 10,C 9,C 3) 0.76 -0.000049 0.12 0.88 113. D(H 18,C 11,C 10,H 21) 0.14 0.000054 -0.01 0.13 114. D(H 18,C 11,C 10,C 9) 179.50 0.000055 -0.11 179.40 115. D(C 12,C 11,C 10,H 21) -179.80 0.000023 -0.03 -179.83 116. D(C 12,C 11,C 10,C 9) -0.44 0.000024 -0.13 -0.57 117. D(H 19,C 12,C 11,H 18) 0.45 -0.000009 0.11 0.56 118. D(H 19,C 12,C 11,C 10) -179.61 0.000021 0.13 -179.48 119. D(C 13,C 12,C 11,H 18) 179.97 -0.000048 -0.00 179.97 120. D(C 13,C 12,C 11,C 10) -0.09 -0.000017 0.02 -0.07 121. D(C 22,C 13,C 12,H 19) -0.25 0.000188 -0.01 -0.26 122. D(C 3,C 13,C 12,H 19) 179.83 -0.000011 -0.01 179.82 123. D(C 3,C 13,C 12,C 11) 0.31 0.000028 0.11 0.42 124. D(C 22,C 13,C 3,C 9) -179.92 -0.000241 -0.12 -180.04 125. D(C 22,C 13,C 3,C 1) -1.37 -0.000406 -0.33 -1.69 126. D(C 22,C 13,C 12,C 11) -179.77 0.000227 0.10 -179.67 127. D(C 12,C 13,C 3,C 9) -0.01 -0.000040 -0.12 -0.13 128. D(C 12,C 13,C 3,C 1) 178.54 -0.000205 -0.33 178.22 129. D(H 24,C 22,C 4,C 5) 59.12 0.000234 0.26 59.38 130. D(H 24,C 22,C 4,C 2) -120.81 0.000045 0.25 -120.56 131. D(H 23,C 22,C 4,C 5) -54.69 -0.000470 0.65 -54.03 132. D(H 23,C 22,C 4,C 2) 125.39 -0.000659 0.65 126.03 133. D(C 13,C 22,C 4,C 5) -177.63 0.000108 0.59 -177.04 134. D(C 4,C 22,C 13,C 3) -2.41 0.000067 -0.56 -2.97 135. D(C 13,C 22,C 4,C 2) 2.44 -0.000081 0.59 3.03 136. D(H 24,C 22,C 13,C 12) -59.10 -0.000232 -0.24 -59.34 137. D(H 24,C 22,C 13,C 3) 120.82 -0.000032 -0.24 120.58 138. D(H 23,C 22,C 13,C 12) 54.75 0.000428 -0.62 54.13 139. D(H 23,C 22,C 13,C 3) -125.34 0.000627 -0.62 -125.95 140. D(C 4,C 22,C 13,C 12) 177.68 -0.000132 -0.56 177.12 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.070983 -0.743235 0.483227 C 0.019598 0.197008 -0.055252 C 1.299161 0.796919 -0.000694 C -1.126887 1.025785 -0.004495 C 1.480305 2.203018 -0.027027 C 2.752104 2.741888 -0.004939 C 3.894953 1.954855 0.049723 C 3.739331 0.574808 0.080662 C 2.481042 0.017223 0.047197 C -2.432044 0.479656 0.041390 C -3.565625 1.260713 0.069215 C -3.464671 2.645761 0.034429 C -2.195720 3.207081 -0.016606 C -1.045334 2.440896 -0.032177 H 2.856843 3.822924 -0.022048 H 4.878207 2.406246 0.066622 H 4.611448 -0.067723 0.120355 H 2.377241 -1.062636 0.055430 H -4.347358 3.271235 0.045940 H -2.096953 4.288519 -0.035790 H -2.530939 -0.600586 0.052311 H -4.541625 0.790316 0.106557 C 0.292710 3.125137 -0.081101 H 0.359103 3.844693 0.742150 H 0.353447 3.743651 -0.985193 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.134138 -1.404511 0.913166 1 C 6.0000 0 12.011 0.037034 0.372290 -0.104410 2 C 6.0000 0 12.011 2.455059 1.505958 -0.001312 3 C 6.0000 0 12.011 -2.129507 1.938453 -0.008494 4 C 6.0000 0 12.011 2.797370 4.163100 -0.051074 5 C 6.0000 0 12.011 5.200723 5.181417 -0.009333 6 C 6.0000 0 12.011 7.360395 3.694141 0.093962 7 C 6.0000 0 12.011 7.066312 1.086229 0.152429 8 C 6.0000 0 12.011 4.688489 0.032548 0.089189 9 C 6.0000 0 12.011 -4.595896 0.906419 0.078215 10 C 6.0000 0 12.011 -6.738055 2.382403 0.130797 11 C 6.0000 0 12.011 -6.547279 4.999764 0.065062 12 C 6.0000 0 12.011 -4.149310 6.060504 -0.031381 13 C 6.0000 0 12.011 -1.975394 4.612625 -0.060807 14 H 1.0000 0 1.008 5.398651 7.224280 -0.041664 15 H 1.0000 0 1.008 9.218475 4.547146 0.125897 16 H 1.0000 0 1.008 8.714373 -0.127978 0.227439 17 H 1.0000 0 1.008 4.492335 -2.008092 0.104748 18 H 1.0000 0 1.008 -8.215316 6.181737 0.086814 19 H 1.0000 0 1.008 -3.962666 8.104127 -0.067633 20 H 1.0000 0 1.008 -4.782782 -1.134944 0.098854 21 H 1.0000 0 1.008 -8.582427 1.493481 0.201363 22 C 6.0000 0 12.011 0.553141 5.905653 -0.153258 23 H 1.0000 0 1.008 0.678607 7.265417 1.402461 24 H 1.0000 0 1.008 0.667919 7.074474 -1.861745 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.087299614187 0.00000000 0.00000000 C 2 1 0 1.414267403758 115.02934605 0.00000000 C 2 1 3 1.415583066232 114.90120179 216.43920935 C 3 2 1 1.417963650481 122.37788214 211.73830098 C 5 3 2 1.381428019111 120.27375143 181.61176209 C 6 5 3 1.388708840585 122.49355798 359.67626190 C 7 6 5 1.389138836076 118.14538430 0.10956031 C 8 7 6 1.376703599176 120.27917670 0.48330792 C 4 2 1 1.415555164520 121.46815157 326.65652528 C 10 4 2 1.376891861537 122.74391281 181.09030554 C 11 10 4 1.389157854002 120.34763518 0.87764613 C 12 11 10 1.388495294242 118.06060950 359.43947572 C 13 12 11 1.382270280325 122.47444485 359.92791640 H 6 5 3 1.086233512242 118.47240344 180.24350572 H 7 6 5 1.082047451839 120.79795482 180.04772423 H 8 7 6 1.083977780094 119.97067834 179.81090321 H 9 8 7 1.084868444263 119.36754803 178.99100717 H 12 11 10 1.081890265928 121.12193610 179.39608598 H 13 12 11 1.086108785231 119.09659300 180.51744008 H 10 4 2 1.084815230659 117.94080932 0.94046134 H 11 10 4 1.084085902322 119.71995051 180.14814138 C 14 13 12 1.503641822787 119.25648088 180.31051438 H 23 14 13 1.095404637454 109.17186302 54.14924858 H 23 14 13 1.097101469466 109.42813807 300.67095629 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.054698496331 0.00000000 0.00000000 C 2 1 0 2.672578073235 115.02934605 0.00000000 C 2 1 3 2.675064314994 114.90120179 216.43920935 C 3 2 1 2.679562967264 122.37788214 211.73830098 C 5 3 2 2.610520629845 120.27375143 181.61176209 C 6 5 3 2.624279388461 122.49355798 359.67626190 C 7 6 5 2.625091962178 118.14538430 0.10956031 C 8 7 6 2.601592770027 120.27917670 0.48330792 C 4 2 1 2.675011588400 121.46815157 326.65652528 C 10 4 2 2.601948534331 122.74391281 181.09030554 C 11 10 4 2.625127900850 120.34763518 0.87764613 C 12 11 10 2.623875844356 118.06060950 359.43947572 C 13 12 11 2.612112272872 122.47444485 359.92791640 H 6 5 3 2.052683855625 118.47240344 180.24350572 H 7 6 5 2.044773347883 120.79795482 180.04772423 H 8 7 6 2.048421139633 119.97067834 179.81090321 H 9 8 7 2.050104250991 119.36754803 178.99100717 H 12 11 10 2.044476309559 121.12193610 179.39608598 H 13 12 11 2.052448155732 119.09659300 180.51744008 H 10 4 2 2.050003691852 117.94080932 0.94046134 H 11 10 4 2.048625461033 119.71995051 180.14814138 C 14 13 12 2.841471248577 119.25648088 180.31051438 H 23 14 13 2.070014770615 109.17186302 54.14924858 H 23 14 13 2.073221318413 109.42813807 300.67095629 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.853e-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 ... 0.031 sec Total time needed ... 0.070 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28863 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28863 Total number of batches ... 463 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 130.24 (65.78%) Average number of basis functions per batch ... 345.02 (69.00%) Average number of large shells per batch ... 100.15 (76.90%) Average number of large basis fcns per batch ... 260.66 (75.55%) Maximum spatial batch extension ... 9.70, 14.57, 15.51 au Average spatial batch extension ... 0.33, 0.35, 0.44 au Time for grid setup = 0.142 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10673 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10673 Total number of batches ... 180 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.79 (69.09%) Average number of basis functions per batch ... 363.38 (72.67%) Average number of large shells per batch ... 106.75 (78.04%) Average number of large basis fcns per batch ... 281.42 (77.45%) Maximum spatial batch extension ... 9.28, 14.67, 19.70 au Average spatial batch extension ... 0.40, 0.48, 0.70 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13415 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13415 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 134.59 (67.97%) Average number of basis functions per batch ... 357.21 (71.44%) Average number of large shells per batch ... 105.14 (78.12%) Average number of large basis fcns per batch ... 275.55 (77.14%) Maximum spatial batch extension ... 9.28, 15.87, 15.61 au Average spatial batch extension ... 0.37, 0.44, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25333 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25333 Total number of batches ... 406 Average number of points per batch ... 62 Average number of grid points per atom ... 1013 Average number of shells per batch ... 130.54 (65.93%) Average number of basis functions per batch ... 345.46 (69.09%) Average number of large shells per batch ... 100.81 (77.22%) Average number of large basis fcns per batch ... 262.81 (76.07%) Maximum spatial batch extension ... 9.47, 13.59, 14.68 au Average spatial batch extension ... 0.34, 0.35, 0.45 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 = 0.461 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 761 GEPOL Volume ... 1514.3917 GEPOL Surface-area ... 782.3507 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 -539.1889748660 0.000000000000 0.00593856 0.00007161 0.0046266 0.005939399 1 -539.1893855498 -0.000410683784 0.01068791 0.00010780 0.0041648 0.005352149 2 -539.1900298201 -0.000644270365 0.01529347 0.00017168 0.0033597 0.004293697 3 -539.1907796618 -0.000749841699 0.01879372 0.00024227 0.0020532 0.002592705 *** 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 -539.19121061 -0.0004309477 0.000074 0.000074 0.001376 0.000015 *** Restarting incremental Fock matrix formation *** 5 -539.19121093 -0.0000003249 0.000037 0.000112 0.001700 0.000020 6 -539.19121085 0.0000000838 0.000058 0.000078 0.000126 0.000002 7 -539.19121101 -0.0000001567 0.000008 0.000029 0.000079 0.000001 8 -539.19121100 0.0000000091 0.000011 0.000017 0.000101 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110542 ( 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 ... 110542 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4422 Average number of shells per batch ... 121.81 (61.52%) Average number of basis functions per batch ... 319.65 (63.93%) Average number of large shells per batch ... 91.30 (74.96%) Average number of large basis fcns per batch ... 234.52 (73.37%) Maximum spatial batch extension ... 10.61, 12.94, 19.33 au Average spatial batch extension ... 0.22, 0.24, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001334631 Integrated number of electrons ... 95.999955962 Previous integrated no of electrons ... 96.015742079 Old exchange energy = -8.919931691 Eh New exchange energy = -8.919952320 Eh Exchange energy change after final integration = -0.000020629 Eh Total energy after final integration = -539.189897003 Eh Final COS-X integration done in = 10.154 sec Total Energy : -539.18989700 Eh -14672.10301 eV Last Energy change ... -7.1379e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.189897003092 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : 0.000507136 0.007063246 0.010751744 2 C : -0.000323300 -0.007475045 -0.016514898 3 C : -0.007324083 0.001977252 0.003947899 4 C : 0.007314894 0.000708988 0.003855241 5 C : 0.000843842 -0.000900332 0.001576433 6 C : 0.000400215 -0.000132258 -0.000603638 7 C : -0.001761910 -0.000143942 -0.000031346 8 C : -0.000436681 -0.000490592 0.000349706 9 C : 0.001322751 -0.000167435 -0.002349604 10 C : -0.001132424 0.000157116 -0.002444012 11 C : 0.000378453 -0.000358628 0.000341303 12 C : 0.001763044 -0.000301901 -0.000061191 13 C : -0.000524740 0.000146289 -0.000516953 14 C : -0.000861836 -0.000685830 0.001546715 15 H : 0.000051569 -0.001482049 -0.000012971 16 H : -0.001095198 -0.000690699 -0.000015985 17 H : -0.000907088 0.000983789 -0.000079040 18 H : 0.000033033 0.001658404 -0.000162491 19 H : 0.001023207 -0.000693505 0.000005548 20 H : -0.000218588 -0.001359172 0.000001483 21 H : 0.000186961 0.001757844 -0.000197433 22 H : 0.001050254 0.001012605 -0.000082652 23 C : 0.000200652 0.001781048 0.000411928 24 H : -0.000137359 -0.001669971 -0.001068830 25 H : -0.000024715 -0.000672256 0.001767471 Difference to translation invariance: : 0.0003280900 0.0000229671 0.0004144276 Norm of the cartesian gradient ... 0.0263653361 RMS gradient ... 0.0030444068 MAX gradient ... 0.0165148981 ------- TIMINGS ------- Total SCF gradient time ... 18.897 sec One electron gradient .... 0.216 sec ( 1.1%) Prescreening matrices .... 0.208 sec ( 1.1%) RI-J Coulomb gradient .... 1.827 sec ( 9.7%) COSX gradient .... 10.192 sec ( 53.9%) XC gradient .... 4.273 sec ( 22.6%) CPCM gradient .... 1.605 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.586 sec ( 8.4%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.189897003 Eh Current gradient norm .... 0.026365336 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 .... 0.846688474 Lowest eigenvalues of augmented Hessian: -0.007675338 0.013002933 0.016636162 0.017758235 0.019459298 Length of the computed step .... 0.628435304 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.007675 iter: 1 x= -0.014595 g= 44.064835 f(x)= 0.304931 iter: 2 x= -0.021757 g= 16.337131 f(x)= 0.117001 iter: 3 x= -0.026493 g= 7.663665 f(x)= 0.036292 iter: 4 x= -0.027799 g= 5.090379 f(x)= 0.006652 iter: 5 x= -0.027872 g= 4.590599 f(x)= 0.000334 iter: 6 x= -0.027872 g= 4.564743 f(x)= 0.000001 iter: 7 x= -0.027872 g= 4.564670 f(x)= 0.000000 iter: 8 x= -0.027872 g= 4.564670 f(x)= 0.000000 The output lambda is .... -0.027872 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0346866263 RMS(Int)= 0.5315697891 Iter 1: RMS(Cart)= 0.0017942237 RMS(Int)= 0.0015034416 Iter 2: RMS(Cart)= 0.0002555712 RMS(Int)= 0.0002168310 Iter 3: RMS(Cart)= 0.0000305466 RMS(Int)= 0.0000258311 Iter 4: RMS(Cart)= 0.0000043231 RMS(Int)= 0.0000036680 Iter 5: RMS(Cart)= 0.0000005206 RMS(Int)= 0.0000004398 Iter 6: RMS(Cart)= 0.0000000727 RMS(Int)= 0.0000000618 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0039695493 0.0000050000 NO RMS gradient 0.0015260813 0.0001000000 NO MAX gradient 0.0063457276 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.1461465317 0.0040000000 NO ........................................................ Max(Bonds) 0.0042 Max(Angles) 2.14 Max(Dihed) 8.37 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) 1.0873 -0.000847 -0.0009 1.0864 2. B(C 2,C 1) 1.4143 -0.005484 -0.0026 1.4117 3. B(C 3,C 1) 1.4156 -0.005194 -0.0030 1.4126 4. B(C 4,C 2) 1.4180 -0.001444 0.0042 1.4222 5. B(C 5,C 4) 1.3814 -0.001969 -0.0010 1.3804 6. B(C 6,C 5) 1.3887 -0.002648 0.0032 1.3919 7. B(C 7,C 6) 1.3891 -0.001942 0.0012 1.3904 8. B(C 8,C 7) 1.3767 -0.002187 0.0007 1.3774 9. B(C 8,C 2) 1.4167 -0.000622 0.0022 1.4189 10. B(C 9,C 3) 1.4156 -0.000766 0.0022 1.4178 11. B(C 10,C 9) 1.3769 -0.002090 0.0006 1.3775 12. B(C 11,C 10) 1.3892 -0.001962 0.0013 1.3904 13. B(C 12,C 11) 1.3885 -0.002730 0.0033 1.3918 14. B(C 13,C 12) 1.3823 -0.001755 -0.0012 1.3810 15. B(C 13,C 3) 1.4177 -0.001440 0.0042 1.4220 16. B(H 14,C 5) 1.0862 -0.001421 0.0014 1.0876 17. B(H 15,C 6) 1.0820 -0.001270 0.0008 1.0828 18. B(H 16,C 7) 1.0840 -0.001351 0.0013 1.0852 19. B(H 17,C 8) 1.0849 -0.001703 0.0018 1.0866 20. B(H 18,C 11) 1.0819 -0.001252 0.0007 1.0826 21. B(H 19,C 12) 1.0861 -0.001425 0.0014 1.0875 22. B(H 20,C 9) 1.0848 -0.001718 0.0018 1.0866 23. B(H 21,C 10) 1.0841 -0.001351 0.0012 1.0853 24. B(C 22,C 13) 1.5036 -0.002300 0.0038 1.5075 25. B(C 22,C 4) 1.5045 -0.002172 0.0036 1.5082 26. B(H 23,C 22) 1.0954 -0.001900 0.0018 1.0972 27. B(H 24,C 22) 1.0971 -0.001846 0.0019 1.0990 28. A(H 0,C 1,C 2) 115.03 -0.000696 2.09 117.12 29. A(H 0,C 1,C 3) 114.90 -0.000873 2.14 117.04 30. A(C 2,C 1,C 3) 118.88 -0.002737 1.19 120.07 31. A(C 1,C 2,C 4) 122.38 0.002444 -0.61 121.76 32. A(C 4,C 2,C 8) 116.09 -0.000923 -0.22 115.88 33. A(C 1,C 2,C 8) 121.51 -0.001529 0.83 122.34 34. A(C 1,C 3,C 13) 122.49 0.002556 -0.62 121.86 35. A(C 1,C 3,C 9) 121.47 -0.001570 0.83 122.29 36. A(C 9,C 3,C 13) 116.03 -0.000993 -0.21 115.82 37. A(C 2,C 4,C 5) 120.27 0.000540 0.05 120.32 38. A(C 5,C 4,C 22) 119.22 -0.000435 0.18 119.40 39. A(C 2,C 4,C 22) 120.50 -0.000105 -0.23 120.27 40. A(C 4,C 5,C 6) 122.49 -0.000210 0.19 122.69 41. A(C 4,C 5,H 14) 118.47 0.000242 -0.11 118.36 42. A(C 6,C 5,H 14) 119.03 -0.000032 -0.08 118.95 43. A(C 5,C 6,C 7) 118.15 0.000516 -0.28 117.86 44. A(C 7,C 6,H 15) 121.06 -0.000334 0.16 121.22 45. A(C 5,C 6,H 15) 120.80 -0.000182 0.12 120.92 46. A(C 6,C 7,H 16) 119.97 -0.000234 -0.00 119.97 47. A(C 6,C 7,C 8) 120.28 -0.000226 0.18 120.46 48. A(C 8,C 7,H 16) 119.75 0.000458 -0.18 119.57 49. A(C 7,C 8,H 17) 119.37 -0.000054 -0.03 119.34 50. A(C 2,C 8,H 17) 117.92 -0.000248 -0.04 117.88 51. A(C 2,C 8,C 7) 122.71 0.000301 0.07 122.79 52. A(C 3,C 9,C 10) 122.74 0.000319 0.08 122.82 53. A(C 10,C 9,H 20) 119.32 -0.000087 -0.02 119.29 54. A(C 3,C 9,H 20) 117.94 -0.000232 -0.05 117.89 55. A(C 9,C 10,C 11) 120.35 -0.000142 0.17 120.52 56. A(C 11,C 10,H 21) 119.93 -0.000306 0.01 119.94 57. A(C 9,C 10,H 21) 119.72 0.000447 -0.18 119.54 58. A(C 10,C 11,C 12) 118.06 0.000458 -0.28 117.78 59. A(C 12,C 11,H 18) 120.82 -0.000151 0.12 120.93 60. A(C 10,C 11,H 18) 121.12 -0.000308 0.17 121.29 61. A(C 13,C 12,H 19) 118.43 0.000290 -0.12 118.30 62. A(C 11,C 12,H 19) 119.10 -0.000031 -0.08 119.02 63. A(C 11,C 12,C 13) 122.47 -0.000260 0.20 122.67 64. A(C 12,C 13,C 22) 119.26 -0.000371 0.18 119.43 65. A(C 3,C 13,C 22) 120.40 -0.000245 -0.22 120.18 66. A(C 3,C 13,C 12) 120.34 0.000617 0.04 120.38 67. A(H 23,C 22,H 24) 104.22 -0.000164 -0.22 104.00 68. A(C 13,C 22,H 24) 109.43 0.000637 0.01 109.43 69. A(C 4,C 22,H 24) 109.36 0.000686 -0.02 109.34 70. A(C 13,C 22,H 23) 109.17 0.000480 -0.10 109.07 71. A(C 4,C 22,H 23) 109.13 0.000507 -0.11 109.02 72. A(C 4,C 22,C 13) 114.98 -0.001971 0.39 115.37 73. D(C 8,C 2,C 1,C 3) 175.51 -0.000328 -0.73 174.79 74. D(C 8,C 2,C 1,H 0) 33.49 0.006346 -8.37 25.11 75. D(C 4,C 2,C 1,H 0) -148.26 0.006008 -8.16 -156.42 76. D(C 4,C 2,C 1,C 3) -6.23 -0.000665 -0.51 -6.74 77. D(C 13,C 3,C 1,H 0) 148.37 -0.005973 8.19 156.57 78. D(C 9,C 3,C 1,C 2) -175.42 0.000320 0.72 -174.70 79. D(C 9,C 3,C 1,H 0) -33.34 -0.006279 8.32 -25.02 80. D(C 13,C 3,C 1,C 2) 6.30 0.000627 0.59 6.89 81. D(C 22,C 4,C 2,C 8) 179.87 0.000228 0.01 179.88 82. D(C 22,C 4,C 2,C 1) 1.53 0.000562 -0.24 1.29 83. D(C 5,C 4,C 2,C 1) -178.39 0.000384 -0.15 -178.54 84. D(C 5,C 4,C 2,C 8) -0.05 0.000050 0.09 0.05 85. D(C 6,C 5,C 4,C 22) 179.76 -0.000279 0.12 179.88 86. D(C 6,C 5,C 4,C 2) -0.32 -0.000103 0.04 -0.29 87. D(H 14,C 5,C 4,C 2) -179.76 0.000008 0.00 -179.76 88. D(H 14,C 5,C 4,C 22) 0.32 -0.000168 0.09 0.41 89. D(H 15,C 6,C 5,H 14) -0.52 -0.000068 0.02 -0.50 90. D(H 15,C 6,C 5,C 4) -179.95 0.000042 -0.01 -179.97 91. D(C 7,C 6,C 5,H 14) 179.54 -0.000064 -0.04 179.50 92. D(C 7,C 6,C 5,C 4) 0.11 0.000047 -0.08 0.03 93. D(H 16,C 7,C 6,H 15) -0.13 -0.000088 0.09 -0.04 94. D(H 16,C 7,C 6,C 5) 179.81 -0.000092 0.15 179.96 95. D(C 8,C 7,C 6,H 15) -179.45 0.000068 -0.08 -179.53 96. D(C 8,C 7,C 6,C 5) 0.48 0.000063 -0.02 0.47 97. D(C 2,C 8,C 7,H 16) 179.79 0.000038 -0.02 179.76 98. D(C 2,C 8,C 7,C 6) -0.88 -0.000121 0.15 -0.74 99. D(H 17,C 8,C 2,C 4) -179.23 0.000172 -0.26 -179.48 100. D(H 17,C 8,C 2,C 1) -0.87 -0.000088 -0.04 -0.91 101. D(H 17,C 8,C 7,C 6) 178.99 -0.000232 0.21 179.20 102. D(C 7,C 8,C 2,C 4) 0.65 0.000063 -0.19 0.46 103. D(C 7,C 8,C 2,C 1) 179.01 -0.000197 0.03 179.03 104. D(H 17,C 8,C 7,H 16) -0.34 -0.000072 0.04 -0.30 105. D(H 20,C 9,C 3,C 13) 179.33 -0.000189 0.26 179.59 106. D(H 20,C 9,C 3,C 1) 0.94 0.000039 0.13 1.07 107. D(C 10,C 9,C 3,C 13) -0.52 -0.000115 0.26 -0.26 108. D(C 10,C 9,C 3,C 1) -178.91 0.000113 0.13 -178.78 109. D(H 21,C 10,C 9,H 20) 0.30 0.000069 -0.04 0.26 110. D(H 21,C 10,C 9,C 3) -179.85 -0.000006 -0.03 -179.88 111. D(C 11,C 10,C 9,H 20) -178.97 0.000207 -0.16 -179.14 112. D(C 11,C 10,C 9,C 3) 0.88 0.000132 -0.16 0.72 113. D(H 18,C 11,C 10,H 21) 0.13 0.000091 -0.10 0.03 114. D(H 18,C 11,C 10,C 9) 179.40 -0.000041 0.03 179.43 115. D(C 12,C 11,C 10,H 21) -179.83 0.000093 -0.14 -179.97 116. D(C 12,C 11,C 10,C 9) -0.56 -0.000040 -0.01 -0.58 117. D(H 19,C 12,C 11,H 18) 0.56 0.000054 -0.00 0.56 118. D(H 19,C 12,C 11,C 10) -179.48 0.000053 0.04 -179.44 119. D(C 13,C 12,C 11,H 18) 179.97 -0.000059 0.05 180.02 120. D(C 13,C 12,C 11,C 10) -0.07 -0.000061 0.10 0.02 121. D(C 22,C 13,C 12,H 19) -0.28 0.000135 -0.05 -0.32 122. D(C 3,C 13,C 12,H 19) 179.83 -0.000039 0.05 179.88 123. D(C 3,C 13,C 12,C 11) 0.41 0.000076 0.00 0.41 124. D(C 22,C 13,C 3,C 9) 179.98 -0.000165 -0.07 179.91 125. D(C 22,C 13,C 3,C 1) -1.64 -0.000469 0.09 -1.56 126. D(C 22,C 13,C 12,C 11) -179.69 0.000249 -0.10 -179.79 127. D(C 12,C 13,C 3,C 9) -0.12 0.000010 -0.17 -0.29 128. D(C 12,C 13,C 3,C 1) 178.25 -0.000294 -0.02 178.24 129. D(H 24,C 22,C 4,C 5) 59.37 0.000020 0.42 59.79 130. D(H 24,C 22,C 4,C 2) -120.55 -0.000157 0.51 -120.04 131. D(H 23,C 22,C 4,C 5) -54.05 -0.000419 0.75 -53.30 132. D(H 23,C 22,C 4,C 2) 126.03 -0.000596 0.84 126.87 133. D(C 13,C 22,C 4,C 5) -177.08 -0.000033 0.69 -176.39 134. D(C 4,C 22,C 13,C 3) -2.94 0.000168 -0.70 -3.64 135. D(C 13,C 22,C 4,C 2) 3.00 -0.000210 0.78 3.78 136. D(H 24,C 22,C 13,C 12) -59.33 -0.000036 -0.34 -59.67 137. D(H 24,C 22,C 13,C 3) 120.57 0.000139 -0.45 120.12 138. D(H 23,C 22,C 13,C 12) 54.15 0.000365 -0.65 53.50 139. D(H 23,C 22,C 13,C 3) -125.95 0.000540 -0.76 -126.71 140. D(C 4,C 22,C 13,C 12) 177.16 -0.000007 -0.60 176.56 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.075164 -0.794855 0.356078 C 0.020085 0.206032 -0.055543 C 1.303035 0.793491 0.000719 C -1.131578 1.023045 -0.001452 C 1.485512 2.203727 -0.029145 C 2.755907 2.743085 -0.002452 C 3.904312 1.959138 0.059582 C 3.747071 0.578196 0.094743 C 2.489517 0.017389 0.058826 C -2.440622 0.481400 0.055961 C -3.572852 1.265449 0.084741 C -3.473157 2.651607 0.042986 C -2.199166 3.208687 -0.015843 C -1.050357 2.442408 -0.034236 H 2.857997 3.825712 -0.022517 H 4.887308 2.412778 0.079666 H 4.619354 -0.065674 0.142713 H 2.388562 -1.064439 0.074274 H -4.355069 3.279404 0.055708 H -2.097361 4.291136 -0.040038 H -2.542512 -0.600222 0.075413 H -4.549275 0.793817 0.130653 C 0.292615 3.123436 -0.094318 H 0.360404 3.855918 0.719786 H 0.352792 3.733483 -1.006417 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.142039 -1.502059 0.672889 1 C 6.0000 0 12.011 0.037956 0.389345 -0.104962 2 C 6.0000 0 12.011 2.462378 1.499480 0.001358 3 C 6.0000 0 12.011 -2.138373 1.933275 -0.002744 4 C 6.0000 0 12.011 2.807210 4.164441 -0.055077 5 C 6.0000 0 12.011 5.207910 5.183680 -0.004633 6 C 6.0000 0 12.011 7.378081 3.702234 0.112593 7 C 6.0000 0 12.011 7.080939 1.092633 0.179037 8 C 6.0000 0 12.011 4.704505 0.032861 0.111165 9 C 6.0000 0 12.011 -4.612108 0.909714 0.105752 10 C 6.0000 0 12.011 -6.751712 2.391352 0.160137 11 C 6.0000 0 12.011 -6.563316 5.010811 0.081232 12 C 6.0000 0 12.011 -4.155822 6.063540 -0.029940 13 C 6.0000 0 12.011 -1.984886 4.615482 -0.064696 14 H 1.0000 0 1.008 5.400832 7.229548 -0.042552 15 H 1.0000 0 1.008 9.235673 4.559490 0.150547 16 H 1.0000 0 1.008 8.729313 -0.124106 0.269688 17 H 1.0000 0 1.008 4.513729 -2.011499 0.140358 18 H 1.0000 0 1.008 -8.229888 6.197176 0.105273 19 H 1.0000 0 1.008 -3.963438 8.109072 -0.075661 20 H 1.0000 0 1.008 -4.804652 -1.134255 0.142510 21 H 1.0000 0 1.008 -8.596883 1.500097 0.246898 22 C 6.0000 0 12.011 0.552962 5.902439 -0.178235 23 H 1.0000 0 1.008 0.681065 7.286629 1.360198 24 H 1.0000 0 1.008 0.666681 7.055260 -1.901852 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086407226954 0.00000000 0.00000000 C 2 1 0 1.412172364749 116.60299815 0.00000000 C 2 1 3 1.413069562603 116.53289033 209.18224828 C 3 2 1 1.422306854404 121.88295084 203.52246177 C 5 3 2 1.380407352208 120.33625095 181.45085606 C 6 5 3 1.391853293876 122.69217823 359.71880614 C 7 6 5 1.390309297642 117.85633538 0.03308518 C 8 7 6 1.377402824636 120.46436552 0.46365135 C 4 2 1 1.417840531060 122.21797204 335.07086284 C 10 4 2 1.377499421030 122.83902582 181.20410539 C 11 10 4 1.390365924938 120.52377550 0.71528384 C 12 11 10 1.391708062187 117.77381037 359.42630528 C 13 12 11 1.381045480590 122.67971743 0.00000000 H 6 5 3 1.087614771117 118.35677399 180.24326399 H 7 6 5 1.082808022344 120.92346550 180.03150161 H 8 7 6 1.085240400344 119.96782916 179.96540387 H 9 8 7 1.086638516641 119.32721801 179.21292164 H 12 11 10 1.082617203485 121.28996206 179.42884894 H 13 12 11 1.087495059125 119.01669482 180.55543976 H 10 4 2 1.086584567261 117.87710441 1.06440292 H 11 10 4 1.085331870655 119.53870249 180.11881581 C 14 13 12 1.506977899316 119.41244889 180.19598110 H 23 14 13 1.097219034211 109.09695299 53.50612298 H 23 14 13 1.098954939989 109.43611467 300.32960827 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.053012128856 0.00000000 0.00000000 C 2 1 0 2.668619023267 116.60299815 0.00000000 C 2 1 3 2.670314481499 116.53289033 209.18224828 C 3 2 1 2.687770433222 121.88295084 203.52246177 C 5 3 2 2.608591848924 120.33625095 181.45085606 C 6 5 3 2.630221544022 122.69217823 359.71880614 C 7 6 5 2.627303813988 117.85633538 0.03308518 C 8 7 6 2.602914114651 120.46436552 0.46365135 C 4 2 1 2.679330305277 122.21797204 335.07086284 C 10 4 2 2.603096655382 122.83902582 181.20410539 C 11 10 4 2.627410824069 120.52377550 0.71528384 C 12 11 10 2.629947095904 117.77381037 359.42630528 C 13 12 11 2.609797736805 122.67971743 0.00000000 H 6 5 3 2.055294056618 118.35677399 180.24326399 H 7 6 5 2.046210617843 120.92346550 180.03150161 H 8 7 6 2.050807146117 119.96782916 179.96540387 H 9 8 7 2.053449203021 119.32721801 179.21292164 H 12 11 10 2.045850022458 121.28996206 179.42884894 H 13 12 11 2.055067833740 119.01669482 180.55543976 H 10 4 2 2.053347253469 117.87710441 1.06440292 H 11 10 4 2.050979999954 119.53870249 180.11881581 C 14 13 12 2.847775519579 119.41244889 180.19598110 H 23 14 13 2.073443483584 109.09695299 53.50612298 H 23 14 13 2.076723870099 109.43611467 300.32960827 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.932e-06 Time for diagonalization ... 0.043 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.031 sec Total time needed ... 0.075 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28883 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28883 Total number of batches ... 463 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 130.41 (65.86%) Average number of basis functions per batch ... 345.08 (69.02%) Average number of large shells per batch ... 100.14 (76.79%) Average number of large basis fcns per batch ... 260.03 (75.35%) Maximum spatial batch extension ... 7.53, 14.43, 15.95 au Average spatial batch extension ... 0.31, 0.36, 0.45 au Time for grid setup = 0.149 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10675 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10675 Total number of batches ... 180 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.50 (68.94%) Average number of basis functions per batch ... 362.08 (72.42%) Average number of large shells per batch ... 106.46 (77.99%) Average number of large basis fcns per batch ... 280.29 (77.41%) Maximum spatial batch extension ... 7.42, 14.21, 21.58 au Average spatial batch extension ... 0.37, 0.52, 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 ... 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13411 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13411 Total number of batches ... 220 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 134.97 (68.16%) Average number of basis functions per batch ... 359.03 (71.81%) Average number of large shells per batch ... 105.34 (78.05%) Average number of large basis fcns per batch ... 276.03 (76.88%) Maximum spatial batch extension ... 7.07, 15.32, 24.06 au Average spatial batch extension ... 0.36, 0.46, 0.69 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25342 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25342 Total number of batches ... 406 Average number of points per batch ... 62 Average number of grid points per atom ... 1014 Average number of shells per batch ... 131.17 (66.25%) Average number of basis functions per batch ... 347.17 (69.43%) Average number of large shells per batch ... 100.40 (76.54%) Average number of large basis fcns per batch ... 261.71 (75.38%) Maximum spatial batch extension ... 7.42, 14.96, 14.96 au Average spatial batch extension ... 0.32, 0.38, 0.46 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 = 0.443 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 751 GEPOL Volume ... 1517.9084 GEPOL Surface-area ... 783.8504 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 -539.1928110361 0.000000000000 0.00331274 0.00005250 0.0042935 0.005231131 1 -539.1931387079 -0.000327671851 0.00944478 0.00011787 0.0038576 0.004720471 2 -539.1936548084 -0.000516100444 0.01771388 0.00020338 0.0031270 0.003787486 3 -539.1942603570 -0.000605548663 0.02790039 0.00032598 0.0018866 0.002280841 *** 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 -539.19460570 -0.0003453444 0.000090 0.000090 0.000989 0.000009 *** Restarting incremental Fock matrix formation *** 5 -539.19460611 -0.0000004081 0.000020 0.000078 0.000824 0.000009 6 -539.19460609 0.0000000168 0.000036 0.000063 0.000102 0.000001 7 -539.19460615 -0.0000000543 0.000005 0.000025 0.000026 0.000000 8 -539.19460614 0.0000000061 0.000006 0.000014 0.000042 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110557 ( 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 ... 110557 Total number of batches ... 1739 Average number of points per batch ... 63 Average number of grid points per atom ... 4422 Average number of shells per batch ... 122.05 (61.64%) Average number of basis functions per batch ... 320.33 (64.07%) Average number of large shells per batch ... 91.36 (74.86%) Average number of large basis fcns per batch ... 234.33 (73.15%) Maximum spatial batch extension ... 8.98, 14.44, 17.38 au Average spatial batch extension ... 0.22, 0.24, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001463606 Integrated number of electrons ... 95.999939182 Previous integrated no of electrons ... 96.016224147 Old exchange energy = -8.917723591 Eh New exchange energy = -8.917732345 Eh Exchange energy change after final integration = -0.000008754 Eh Total energy after final integration = -539.193151292 Eh Final COS-X integration done in = 10.094 sec Total Energy : -539.19315129 Eh -14672.19157 eV Last Energy change ... -2.7659e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1657e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 -539.193151291587 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : 0.000258787 0.004206372 0.008555506 2 C : -0.000267502 -0.005471243 -0.013644236 3 C : -0.006751739 -0.000062435 0.003751290 4 C : 0.006445216 -0.001217869 0.003724597 5 C : 0.002561749 0.000612775 0.000937989 6 C : -0.000713759 -0.000760283 -0.000792794 7 C : 0.000204632 0.000486468 -0.000002960 8 C : -0.001027867 -0.000932287 0.000468110 9 C : 0.003016986 0.000924779 -0.001725603 10 C : -0.002651801 0.001572026 -0.001858129 11 C : 0.000907760 -0.000971602 0.000502084 12 C : -0.000058232 0.000660282 -0.000070212 13 C : 0.000584126 -0.000744150 -0.000700699 14 C : -0.002408971 0.001095620 0.000873121 15 H : 0.000106299 -0.000637091 0.000016556 16 H : -0.000457586 -0.000407734 -0.000032536 17 H : -0.000297437 0.000460237 -0.000010795 18 H : -0.000224130 0.000583429 -0.000185857 19 H : 0.000473415 -0.000304662 -0.000022982 20 H : -0.000085175 -0.000523666 0.000020862 21 H : 0.000244540 0.000646230 -0.000226983 22 H : 0.000364062 0.000597662 -0.000040478 23 C : 0.000119753 0.000634591 0.000377939 24 H : -0.000051504 -0.000813688 -0.000305535 25 H : 0.000094860 0.000247423 0.001052602 Difference to translation invariance: : 0.0003864847 -0.0001188155 0.0006608570 Norm of the cartesian gradient ... 0.0218812070 RMS gradient ... 0.0025266241 MAX gradient ... 0.0136442357 ------- TIMINGS ------- Total SCF gradient time ... 18.835 sec One electron gradient .... 0.217 sec ( 1.2%) Prescreening matrices .... 0.210 sec ( 1.1%) RI-J Coulomb gradient .... 1.780 sec ( 9.5%) COSX gradient .... 10.165 sec ( 54.0%) XC gradient .... 4.245 sec ( 22.5%) CPCM gradient .... 1.576 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.019 sec ( 0.1%) Potential .... 1.557 sec ( 8.3%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.193151292 Eh Current gradient norm .... 0.021881207 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 .... 0.878628522 Lowest eigenvalues of augmented Hessian: -0.004876229 0.012697753 0.016894449 0.017758531 0.019458924 Length of the computed step .... 0.543467375 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.004876 iter: 1 x= -0.010311 g= 37.782814 f(x)= 0.205357 iter: 2 x= -0.015107 g= 15.294466 f(x)= 0.073353 iter: 3 x= -0.017420 g= 8.275426 f(x)= 0.019136 iter: 4 x= -0.017775 g= 6.411539 f(x)= 0.002278 iter: 5 x= -0.017782 g= 6.176820 f(x)= 0.000042 iter: 6 x= -0.017782 g= 6.172436 f(x)= 0.000000 iter: 7 x= -0.017782 g= 6.172435 f(x)= 0.000000 The output lambda is .... -0.017782 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0335198856 RMS(Int)= 1.3000749528 Iter 1: RMS(Cart)= 0.0016306695 RMS(Int)= 0.0013792339 Iter 2: RMS(Cart)= 0.0002257560 RMS(Int)= 0.0001950602 Iter 3: RMS(Cart)= 0.0000254800 RMS(Int)= 0.0000217466 Iter 4: RMS(Cart)= 0.0000035415 RMS(Int)= 0.0000030588 Iter 5: RMS(Cart)= 0.0000003992 RMS(Int)= 0.0000003406 Iter 6: RMS(Cart)= 0.0000000553 RMS(Int)= 0.0000000478 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0032542885 0.0000050000 NO RMS gradient 0.0009898549 0.0001000000 NO MAX gradient 0.0046679107 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.1484351063 0.0040000000 NO ........................................................ Max(Bonds) 0.0029 Max(Angles) 1.73 Max(Dihed) 8.50 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0864 -0.000682 0.0001 1.0865 2. B(C 2,C 1) 1.4122 -0.002342 -0.0025 1.4097 3. B(C 3,C 1) 1.4131 -0.002188 -0.0029 1.4102 4. B(C 4,C 2) 1.4223 0.000578 0.0019 1.4242 5. B(C 5,C 4) 1.3804 -0.001277 -0.0003 1.3801 6. B(C 6,C 5) 1.3919 -0.000992 0.0026 1.3944 7. B(C 7,C 6) 1.3903 -0.000686 0.0008 1.3911 8. B(C 8,C 7) 1.3774 -0.001385 0.0013 1.3787 9. B(C 8,C 2) 1.4190 0.001104 -0.0002 1.4187 10. B(C 9,C 3) 1.4178 0.000977 -0.0001 1.4177 11. B(C 10,C 9) 1.3775 -0.001368 0.0012 1.3787 12. B(C 11,C 10) 1.3904 -0.000687 0.0008 1.3912 13. B(C 12,C 11) 1.3917 -0.001040 0.0027 1.3944 14. B(C 13,C 12) 1.3810 -0.001227 -0.0004 1.3806 15. B(C 13,C 3) 1.4221 0.000553 0.0020 1.4240 16. B(H 14,C 5) 1.0876 -0.000572 0.0010 1.0886 17. B(H 15,C 6) 1.0828 -0.000574 0.0007 1.0835 18. B(H 16,C 7) 1.0852 -0.000553 0.0010 1.0862 19. B(H 17,C 8) 1.0866 -0.000615 0.0011 1.0878 20. B(H 18,C 11) 1.0826 -0.000573 0.0006 1.0833 21. B(H 19,C 12) 1.0875 -0.000574 0.0010 1.0885 22. B(H 20,C 9) 1.0866 -0.000626 0.0011 1.0877 23. B(H 21,C 10) 1.0853 -0.000554 0.0009 1.0863 24. B(C 22,C 13) 1.5070 -0.000483 0.0019 1.5089 25. B(C 22,C 4) 1.5077 -0.000457 0.0019 1.5095 26. B(H 23,C 22) 1.0972 -0.000768 0.0013 1.0986 27. B(H 24,C 22) 1.0990 -0.000729 0.0013 1.1003 28. A(H 0,C 1,C 2) 116.60 -0.000079 1.65 118.26 29. A(H 0,C 1,C 3) 116.53 -0.000259 1.73 118.27 30. A(C 2,C 1,C 3) 119.89 -0.002067 1.17 121.06 31. A(C 1,C 2,C 4) 121.88 0.001834 -0.66 121.22 32. A(C 4,C 2,C 8) 115.84 -0.001955 0.16 116.00 33. A(C 1,C 2,C 8) 122.26 0.000114 0.51 122.77 34. A(C 1,C 3,C 13) 121.98 0.001906 -0.68 121.30 35. A(C 1,C 3,C 9) 122.22 0.000071 0.52 122.74 36. A(C 9,C 3,C 13) 115.78 -0.001985 0.16 115.95 37. A(C 2,C 4,C 5) 120.34 0.000779 -0.09 120.25 38. A(C 5,C 4,C 22) 119.38 -0.000353 0.19 119.57 39. A(C 2,C 4,C 22) 120.28 -0.000425 -0.10 120.18 40. A(C 4,C 5,C 6) 122.69 0.000432 0.05 122.74 41. A(C 4,C 5,H 14) 118.36 -0.000109 -0.05 118.30 42. A(C 6,C 5,H 14) 118.95 -0.000324 0.00 118.95 43. A(C 5,C 6,C 7) 117.86 -0.000318 -0.10 117.75 44. A(C 7,C 6,H 15) 121.22 0.000080 0.08 121.30 45. A(C 5,C 6,H 15) 120.92 0.000238 0.02 120.95 46. A(C 6,C 7,H 16) 119.97 -0.000329 0.05 120.02 47. A(C 6,C 7,C 8) 120.46 0.000087 0.12 120.59 48. A(C 8,C 7,H 16) 119.57 0.000240 -0.18 119.39 49. A(C 7,C 8,H 17) 119.33 -0.000227 0.01 119.34 50. A(C 2,C 8,H 17) 117.87 -0.000747 0.13 117.99 51. A(C 2,C 8,C 7) 122.81 0.000974 -0.14 122.67 52. A(C 3,C 9,C 10) 122.84 0.000977 -0.13 122.70 53. A(C 10,C 9,H 20) 119.28 -0.000256 0.02 119.31 54. A(C 3,C 9,H 20) 117.88 -0.000721 0.11 117.99 55. A(C 9,C 10,C 11) 120.52 0.000132 0.11 120.64 56. A(C 11,C 10,H 21) 119.93 -0.000374 0.07 120.00 57. A(C 9,C 10,H 21) 119.54 0.000241 -0.18 119.36 58. A(C 10,C 11,C 12) 117.77 -0.000354 -0.10 117.67 59. A(C 12,C 11,H 18) 120.94 0.000247 0.02 120.96 60. A(C 10,C 11,H 18) 121.29 0.000107 0.08 121.37 61. A(C 13,C 12,H 19) 118.30 -0.000093 -0.06 118.24 62. A(C 11,C 12,H 19) 119.02 -0.000298 -0.00 119.01 63. A(C 11,C 12,C 13) 122.68 0.000391 0.06 122.74 64. A(C 12,C 13,C 22) 119.41 -0.000328 0.18 119.59 65. A(C 3,C 13,C 22) 120.19 -0.000509 -0.08 120.11 66. A(C 3,C 13,C 12) 120.40 0.000838 -0.10 120.30 67. A(H 23,C 22,H 24) 104.00 -0.000221 -0.06 103.94 68. A(C 13,C 22,H 24) 109.44 0.000333 -0.03 109.41 69. A(C 4,C 22,H 24) 109.34 0.000336 -0.04 109.30 70. A(C 13,C 22,H 23) 109.10 0.000186 -0.08 109.01 71. A(C 4,C 22,H 23) 109.04 0.000207 -0.10 108.94 72. A(C 4,C 22,C 13) 115.32 -0.000785 0.28 115.60 73. D(C 8,C 2,C 1,C 3) 174.82 -0.000183 -0.60 174.22 74. D(C 8,C 2,C 1,H 0) 25.03 0.004668 -8.50 16.52 75. D(C 4,C 2,C 1,H 0) -156.48 0.004284 -7.92 -164.40 76. D(C 4,C 2,C 1,C 3) -6.69 -0.000567 -0.02 -6.71 77. D(C 13,C 3,C 1,H 0) 156.64 -0.004258 7.96 164.60 78. D(C 9,C 3,C 1,C 2) -174.74 0.000166 0.63 -174.11 79. D(C 9,C 3,C 1,H 0) -24.93 -0.004629 8.49 -16.44 80. D(C 13,C 3,C 1,C 2) 6.83 0.000537 0.09 6.92 81. D(C 22,C 4,C 2,C 8) 179.86 0.000194 -0.09 179.77 82. D(C 22,C 4,C 2,C 1) 1.27 0.000529 -0.67 0.60 83. D(C 5,C 4,C 2,C 1) -178.55 0.000393 -0.54 -179.09 84. D(C 5,C 4,C 2,C 8) 0.04 0.000058 0.04 0.07 85. D(C 6,C 5,C 4,C 22) 179.90 -0.000263 0.29 180.19 86. D(C 6,C 5,C 4,C 2) -0.28 -0.000129 0.17 -0.11 87. D(H 14,C 5,C 4,C 2) -179.76 -0.000003 0.01 -179.74 88. D(H 14,C 5,C 4,C 22) 0.42 -0.000137 0.14 0.56 89. D(H 15,C 6,C 5,H 14) -0.50 -0.000086 0.11 -0.38 90. D(H 15,C 6,C 5,C 4) -179.97 0.000039 -0.05 -180.01 91. D(C 7,C 6,C 5,H 14) 179.51 -0.000077 0.04 179.55 92. D(C 7,C 6,C 5,C 4) 0.03 0.000049 -0.12 -0.08 93. D(H 16,C 7,C 6,H 15) -0.03 -0.000081 0.13 0.10 94. D(H 16,C 7,C 6,C 5) 179.97 -0.000091 0.20 180.17 95. D(C 8,C 7,C 6,H 15) -179.53 0.000111 -0.22 -179.76 96. D(C 8,C 7,C 6,C 5) 0.46 0.000101 -0.15 0.31 97. D(C 2,C 8,C 7,H 16) 179.76 0.000011 0.02 179.78 98. D(C 2,C 8,C 7,C 6) -0.73 -0.000182 0.37 -0.36 99. D(H 17,C 8,C 2,C 4) -179.48 0.000194 -0.43 -179.91 100. D(H 17,C 8,C 2,C 1) -0.90 -0.000116 0.13 -0.77 101. D(H 17,C 8,C 7,C 6) 179.21 -0.000283 0.49 179.70 102. D(C 7,C 8,C 2,C 4) 0.47 0.000095 -0.31 0.15 103. D(C 7,C 8,C 2,C 1) 179.05 -0.000215 0.24 179.29 104. D(H 17,C 8,C 7,H 16) -0.29 -0.000089 0.13 -0.16 105. D(H 20,C 9,C 3,C 13) 179.59 -0.000219 0.48 180.06 106. D(H 20,C 9,C 3,C 1) 1.06 0.000076 -0.03 1.03 107. D(C 10,C 9,C 3,C 13) -0.27 -0.000153 0.43 0.16 108. D(C 10,C 9,C 3,C 1) -178.80 0.000142 -0.07 -178.87 109. D(H 21,C 10,C 9,H 20) 0.26 0.000082 -0.12 0.15 110. D(H 21,C 10,C 9,C 3) -179.88 0.000014 -0.07 -179.95 111. D(C 11,C 10,C 9,H 20) -179.14 0.000269 -0.46 -179.60 112. D(C 11,C 10,C 9,C 3) 0.72 0.000201 -0.41 0.30 113. D(H 18,C 11,C 10,H 21) 0.03 0.000093 -0.16 -0.13 114. D(H 18,C 11,C 10,C 9) 179.43 -0.000091 0.18 179.61 115. D(C 12,C 11,C 10,H 21) -179.97 0.000098 -0.22 -180.19 116. D(C 12,C 11,C 10,C 9) -0.57 -0.000086 0.12 -0.45 117. D(H 19,C 12,C 11,H 18) 0.55 0.000074 -0.09 0.46 118. D(H 19,C 12,C 11,C 10) -179.44 0.000069 -0.03 -179.47 119. D(C 13,C 12,C 11,H 18) -179.98 -0.000055 0.08 -179.90 120. D(C 13,C 12,C 11,C 10) 0.02 -0.000060 0.14 0.16 121. D(C 22,C 13,C 12,H 19) -0.33 0.000112 -0.09 -0.43 122. D(C 3,C 13,C 12,H 19) 179.88 -0.000025 0.06 179.94 123. D(C 3,C 13,C 12,C 11) 0.41 0.000104 -0.11 0.30 124. D(C 22,C 13,C 3,C 9) 179.94 -0.000136 -0.02 179.92 125. D(C 22,C 13,C 3,C 1) -1.54 -0.000460 0.52 -1.01 126. D(C 22,C 13,C 12,C 11) -179.80 0.000241 -0.26 -180.06 127. D(C 12,C 13,C 3,C 9) -0.28 0.000002 -0.17 -0.45 128. D(C 12,C 13,C 3,C 1) 178.25 -0.000322 0.37 178.62 129. D(H 24,C 22,C 4,C 5) 59.79 -0.000265 0.85 60.64 130. D(H 24,C 22,C 4,C 2) -120.04 -0.000401 0.97 -119.06 131. D(H 23,C 22,C 4,C 5) -53.31 -0.000290 0.99 -52.32 132. D(H 23,C 22,C 4,C 2) 126.87 -0.000426 1.11 127.98 133. D(C 13,C 22,C 4,C 5) -176.42 -0.000133 0.98 -175.43 134. D(C 4,C 22,C 13,C 3) -3.63 0.000234 -1.04 -4.66 135. D(C 13,C 22,C 4,C 2) 3.76 -0.000269 1.11 4.86 136. D(H 24,C 22,C 13,C 12) -59.67 0.000227 -0.76 -60.43 137. D(H 24,C 22,C 13,C 3) 120.12 0.000367 -0.91 119.21 138. D(H 23,C 22,C 13,C 12) 53.51 0.000240 -0.88 52.62 139. D(H 23,C 22,C 13,C 3) -126.71 0.000379 -1.04 -127.74 140. D(C 4,C 22,C 13,C 12) 176.59 0.000094 -0.88 175.70 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.077323 -0.826560 0.229369 C 0.020859 0.217580 -0.054432 C 1.307070 0.793489 -0.000518 C -1.135707 1.023668 -0.001215 C 1.488458 2.205868 -0.032151 C 2.758422 2.745023 0.003014 C 3.909196 1.960677 0.071916 C 3.750177 0.579218 0.107560 C 2.492178 0.016534 0.068892 C -2.443671 0.481101 0.069519 C -3.576011 1.267068 0.099120 C -3.477800 2.653964 0.053667 C -2.201243 3.210799 -0.012540 C -1.052756 2.444918 -0.037282 H 2.859860 3.828714 -0.018434 H 4.892454 2.415024 0.097820 H 4.621527 -0.066821 0.164115 H 2.391868 -1.066333 0.093092 H -4.359816 3.282651 0.069927 H -2.098612 4.294116 -0.040423 H -2.546152 -0.601370 0.099720 H -4.551914 0.793207 0.154400 C 0.292651 3.122803 -0.111423 H 0.362012 3.870190 0.690710 H 0.351632 3.718623 -1.034536 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.146119 -1.561973 0.433444 1 C 6.0000 0 12.011 0.039418 0.411166 -0.102861 2 C 6.0000 0 12.011 2.470004 1.499477 -0.000980 3 C 6.0000 0 12.011 -2.146176 1.934451 -0.002296 4 C 6.0000 0 12.011 2.812778 4.168486 -0.060757 5 C 6.0000 0 12.011 5.212662 5.187343 0.005695 6 C 6.0000 0 12.011 7.387310 3.705142 0.135902 7 C 6.0000 0 12.011 7.086807 1.094563 0.203259 8 C 6.0000 0 12.011 4.709533 0.031244 0.130188 9 C 6.0000 0 12.011 -4.617869 0.909149 0.131371 10 C 6.0000 0 12.011 -6.757682 2.394412 0.187310 11 C 6.0000 0 12.011 -6.572090 5.015265 0.101416 12 C 6.0000 0 12.011 -4.159746 6.067530 -0.023698 13 C 6.0000 0 12.011 -1.989421 4.620226 -0.070452 14 H 1.0000 0 1.008 5.404353 7.235222 -0.034836 15 H 1.0000 0 1.008 9.245398 4.563734 0.184853 16 H 1.0000 0 1.008 8.733420 -0.126273 0.310132 17 H 1.0000 0 1.008 4.519975 -2.015077 0.175919 18 H 1.0000 0 1.008 -8.238859 6.203311 0.132143 19 H 1.0000 0 1.008 -3.965802 8.114704 -0.076388 20 H 1.0000 0 1.008 -4.811529 -1.136425 0.188444 21 H 1.0000 0 1.008 -8.601871 1.498944 0.291773 22 C 6.0000 0 12.011 0.553030 5.901243 -0.210559 23 H 1.0000 0 1.008 0.684104 7.313599 1.305253 24 H 1.0000 0 1.008 0.664487 7.027180 -1.954990 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086467386418 0.00000000 0.00000000 C 2 1 0 1.410289023640 117.70278889 0.00000000 C 2 1 3 1.410764309739 117.72215585 201.50734547 C 3 2 1 1.424329805653 121.34784093 195.55369696 C 5 3 2 1.380121058992 120.26497507 180.90845760 C 6 5 3 1.394356199280 122.74783850 359.89768375 C 7 6 5 1.391037968113 117.74654569 359.91562756 C 8 7 6 1.378647905001 120.59228127 0.30842077 C 4 2 1 1.417797753108 122.65160593 343.64299952 C 10 4 2 1.378700767340 122.72425018 181.11125462 C 11 10 4 1.391111319077 120.64154813 0.29777031 C 12 11 10 1.394291023491 117.66794675 359.55101898 C 13 12 11 1.380654159746 122.74588583 0.15855017 H 6 5 3 1.088639375913 118.30223883 180.25721057 H 7 6 5 1.083465909314 120.94864998 179.98468308 H 8 7 6 1.086193004149 120.02023277 180.17050863 H 9 8 7 1.087772172549 119.32894848 179.70895493 H 12 11 10 1.083265712806 121.37454417 179.60954442 H 13 12 11 1.088525522058 119.01221478 180.51857618 H 10 4 2 1.087730463274 117.97809720 1.01951963 H 11 10 4 1.086271611870 119.35838672 180.04620584 C 14 13 12 1.508358636537 119.57444960 179.91881421 H 23 14 13 1.098551244794 109.03732958 52.63509772 H 23 14 13 1.100280904157 109.41577007 299.57390360 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.053125813767 0.00000000 0.00000000 C 2 1 0 2.665060024355 117.70278889 0.00000000 C 2 1 3 2.665958184917 117.72215585 201.50734547 C 3 2 1 2.691593257066 121.34784093 195.55369696 C 5 3 2 2.608050833153 120.26497507 180.90845760 C 6 5 3 2.634951349774 122.74783850 359.89768375 C 7 6 5 2.628680801619 117.74654569 359.91562756 C 8 7 6 2.605266975556 120.59228127 0.30842077 C 4 2 1 2.679249466663 122.65160593 343.64299952 C 10 4 2 2.605366870900 122.72425018 181.11125462 C 11 10 4 2.628819414853 120.64154813 0.29777031 C 12 11 10 2.634828185382 117.66794675 359.55101898 C 13 12 11 2.609058247580 122.74588583 0.15855017 H 6 5 3 2.057230279078 118.30223883 180.25721057 H 7 6 5 2.047453844044 120.94864998 179.98468308 H 8 7 6 2.052607306422 120.02023277 180.17050863 H 9 8 7 2.055591502219 119.32894848 179.70895493 H 12 11 10 2.047075527470 121.37454417 179.60954442 H 13 12 11 2.057015126473 119.01221478 180.51857618 H 10 4 2 2.055512683110 117.97809720 1.01951963 H 11 10 4 2.052755853487 119.35838672 180.04620584 C 14 13 12 2.850384734790 119.57444960 179.91881421 H 23 14 13 2.075960996739 109.03732958 52.63509772 H 23 14 13 2.079229579239 109.41577007 299.57390360 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.978e-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 ... 0.032 sec Total time needed ... 0.071 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28895 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28895 Total number of batches ... 464 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 131.00 (66.16%) Average number of basis functions per batch ... 346.29 (69.26%) Average number of large shells per batch ... 99.93 (76.28%) Average number of large basis fcns per batch ... 259.22 (74.86%) Maximum spatial batch extension ... 5.88, 15.54, 28.66 au Average spatial batch extension ... 0.30, 0.35, 0.50 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10676 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10676 Total number of batches ... 180 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.25 (68.81%) Average number of basis functions per batch ... 363.00 (72.60%) Average number of large shells per batch ... 106.54 (78.20%) Average number of large basis fcns per batch ... 280.04 (77.15%) Maximum spatial batch extension ... 5.15, 14.07, 25.29 au Average spatial batch extension ... 0.36, 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 ... 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13411 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13411 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 134.17 (67.76%) Average number of basis functions per batch ... 357.14 (71.43%) Average number of large shells per batch ... 103.59 (77.20%) Average number of large basis fcns per batch ... 270.62 (75.77%) Maximum spatial batch extension ... 5.12, 15.24, 23.85 au Average spatial batch extension ... 0.31, 0.48, 0.73 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25337 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25337 Total number of batches ... 406 Average number of points per batch ... 62 Average number of grid points per atom ... 1013 Average number of shells per batch ... 131.50 (66.41%) Average number of basis functions per batch ... 348.00 (69.60%) Average number of large shells per batch ... 100.15 (76.16%) Average number of large basis fcns per batch ... 260.58 (74.88%) Maximum spatial batch extension ... 6.23, 14.93, 17.25 au Average spatial batch extension ... 0.30, 0.36, 0.48 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 = 0.454 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 776 GEPOL Volume ... 1518.9038 GEPOL Surface-area ... 783.7898 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 -539.1956098378 0.000000000000 0.00362820 0.00004046 0.0046646 0.005056204 1 -539.1959136758 -0.000303837997 0.01610057 0.00011771 0.0041968 0.004563085 2 -539.1963915985 -0.000477922632 0.03482549 0.00023209 0.0033992 0.003666505 3 -539.1969560652 -0.000564466758 0.06907752 0.00039763 0.0020527 0.002209107 *** 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 -539.19727786 -0.0003217939 0.000103 0.000103 0.002935 0.000016 *** Restarting incremental Fock matrix formation *** 5 -539.19727832 -0.0000004616 0.000019 0.000082 0.002367 0.000014 6 -539.19727832 0.0000000038 0.000033 0.000056 0.000238 0.000002 7 -539.19727837 -0.0000000559 0.000004 0.000019 0.000029 0.000000 8 -539.19727837 0.0000000029 0.000004 0.000010 0.000113 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110563 ( 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 ... 110563 Total number of batches ... 1739 Average number of points per batch ... 63 Average number of grid points per atom ... 4423 Average number of shells per batch ... 122.07 (61.65%) Average number of basis functions per batch ... 320.33 (64.07%) Average number of large shells per batch ... 91.38 (74.86%) Average number of large basis fcns per batch ... 234.40 (73.17%) Maximum spatial batch extension ... 6.51, 15.02, 21.66 au Average spatial batch extension ... 0.21, 0.24, 0.29 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001860557 Integrated number of electrons ... 95.999987953 Previous integrated no of electrons ... 96.020031481 Old exchange energy = -8.916374559 Eh New exchange energy = -8.916377502 Eh Exchange energy change after final integration = -0.000002943 Eh Total energy after final integration = -539.195420764 Eh Final COS-X integration done in = 10.050 sec Total Energy : -539.19542076 Eh -14672.25332 eV Last Energy change ... -7.8031e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 -539.195420764022 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : 0.000207431 0.001881642 0.005656118 2 C : -0.000339994 -0.002311742 -0.009929158 3 C : -0.004404102 -0.001214730 0.003034364 4 C : 0.004024773 -0.001993657 0.003024571 5 C : 0.002202681 0.001159691 0.000294568 6 C : -0.001147329 -0.000845453 -0.000835210 7 C : 0.001342026 0.000634531 0.000094639 8 C : -0.000966288 -0.000781695 0.000302227 9 C : 0.002334746 0.001126064 -0.000974066 10 C : -0.002041810 0.001671374 -0.001060513 11 C : 0.000868202 -0.000848613 0.000332870 12 C : -0.001157033 0.000998467 0.000021475 13 C : 0.001063885 -0.000945403 -0.000746871 14 C : -0.001940344 0.001549608 0.000240053 15 H : 0.000074378 0.000023238 0.000007960 16 H : 0.000020340 -0.000153429 -0.000012768 17 H : 0.000077690 -0.000046890 0.000073819 18 H : -0.000302649 -0.000211996 -0.000060460 19 H : 0.000055727 0.000026877 -0.000015234 20 H : 0.000082416 0.000114824 -0.000002127 21 H : 0.000176266 -0.000144177 -0.000110231 22 H : -0.000090134 0.000151987 0.000026020 23 C : 0.000016951 -0.000379274 0.000294660 24 H : 0.000000756 -0.000250628 0.000410887 25 H : 0.000162322 0.000782168 0.000481963 Difference to translation invariance: : 0.0003209085 -0.0000072135 0.0005495566 Norm of the cartesian gradient ... 0.0155565078 RMS gradient ... 0.0017963108 MAX gradient ... 0.0099291582 ------- TIMINGS ------- Total SCF gradient time ... 18.876 sec One electron gradient .... 0.215 sec ( 1.1%) Prescreening matrices .... 0.209 sec ( 1.1%) RI-J Coulomb gradient .... 1.780 sec ( 9.4%) COSX gradient .... 10.155 sec ( 53.8%) XC gradient .... 4.384 sec ( 23.2%) CPCM gradient .... 1.598 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.1%) Potential .... 1.578 sec ( 8.4%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.195420764 Eh Current gradient norm .... 0.015556508 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 .... 0.922514443 Lowest eigenvalues of augmented Hessian: -0.002392732 0.011764901 0.017001281 0.017758361 0.019291064 Length of the computed step .... 0.418381056 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.002393 iter: 1 x= -0.005557 g= 26.875528 f(x)= 0.085043 iter: 2 x= -0.007250 g= 13.901280 f(x)= 0.023540 iter: 3 x= -0.007566 g= 10.304751 f(x)= 0.003249 iter: 4 x= -0.007574 g= 9.777878 f(x)= 0.000084 iter: 5 x= -0.007574 g= 9.764029 f(x)= 0.000000 iter: 6 x= -0.007574 g= 9.764019 f(x)= 0.000000 The output lambda is .... -0.007574 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0312998171 RMS(Int)= 1.4034139537 Iter 1: RMS(Cart)= 0.0014518146 RMS(Int)= 0.0012319245 Iter 2: RMS(Cart)= 0.0001929698 RMS(Int)= 0.0001664374 Iter 3: RMS(Cart)= 0.0000200954 RMS(Int)= 0.0000172877 Iter 4: RMS(Cart)= 0.0000027011 RMS(Int)= 0.0000023372 Iter 5: RMS(Cart)= 0.0000002809 RMS(Int)= 0.0000002417 Iter 6: RMS(Cart)= 0.0000000378 RMS(Int)= 0.0000000327 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0022694724 0.0000050000 NO RMS gradient 0.0006371213 0.0001000000 NO MAX gradient 0.0028751055 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.1448711470 0.0040000000 NO ........................................................ Max(Bonds) 0.0025 Max(Angles) 1.34 Max(Dihed) 8.30 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0865 -0.000359 0.0003 1.0868 2. B(C 2,C 1) 1.4103 -0.000789 -0.0024 1.4079 3. B(C 3,C 1) 1.4108 -0.000826 -0.0025 1.4082 4. B(C 4,C 2) 1.4243 0.001166 0.0006 1.4249 5. B(C 5,C 4) 1.3801 -0.000527 -0.0003 1.3798 6. B(C 6,C 5) 1.3944 0.000359 0.0012 1.3955 7. B(C 7,C 6) 1.3910 0.000273 -0.0002 1.3909 8. B(C 8,C 7) 1.3786 -0.000432 0.0009 1.3796 9. B(C 8,C 2) 1.4188 0.001188 -0.0011 1.4177 10. B(C 9,C 3) 1.4178 0.001094 -0.0009 1.4169 11. B(C 10,C 9) 1.3787 -0.000480 0.0010 1.3797 12. B(C 11,C 10) 1.3911 0.000282 -0.0002 1.3909 13. B(C 12,C 11) 1.3943 0.000346 0.0013 1.3955 14. B(C 13,C 12) 1.3807 -0.000572 -0.0003 1.3804 15. B(C 13,C 3) 1.4241 0.001166 0.0006 1.4247 16. B(H 14,C 5) 1.0886 0.000077 0.0002 1.0888 17. B(H 15,C 6) 1.0835 -0.000033 0.0001 1.0836 18. B(H 16,C 7) 1.0862 0.000058 0.0002 1.0864 19. B(H 17,C 8) 1.0878 0.000191 -0.0001 1.0877 20. B(H 18,C 11) 1.0833 -0.000045 0.0001 1.0834 21. B(H 19,C 12) 1.0885 0.000074 0.0002 1.0887 22. B(H 20,C 9) 1.0877 0.000171 -0.0000 1.0877 23. B(H 21,C 10) 1.0863 0.000050 0.0002 1.0865 24. B(C 22,C 13) 1.5084 0.000283 0.0005 1.5088 25. B(C 22,C 4) 1.5090 0.000238 0.0005 1.5095 26. B(H 23,C 22) 1.0986 0.000123 0.0001 1.0986 27. B(H 24,C 22) 1.1003 0.000035 0.0004 1.1006 28. A(H 0,C 1,C 2) 117.70 -0.000150 1.34 119.04 29. A(H 0,C 1,C 3) 117.72 -0.000028 1.33 119.06 30. A(C 2,C 1,C 3) 120.86 -0.000919 0.96 121.82 31. A(C 1,C 2,C 4) 121.35 0.000975 -0.57 120.78 32. A(C 4,C 2,C 8) 115.96 -0.001583 0.28 116.24 33. A(C 1,C 2,C 8) 122.69 0.000605 0.30 122.99 34. A(C 1,C 3,C 13) 121.43 0.000937 -0.56 120.87 35. A(C 1,C 3,C 9) 122.65 0.000630 0.29 122.94 36. A(C 9,C 3,C 13) 115.91 -0.001570 0.28 116.19 37. A(C 2,C 4,C 5) 120.26 0.000591 -0.13 120.14 38. A(C 5,C 4,C 22) 119.55 -0.000108 0.14 119.69 39. A(C 2,C 4,C 22) 120.19 -0.000482 -0.02 120.17 40. A(C 4,C 5,C 6) 122.75 0.000579 -0.04 122.71 41. A(C 4,C 5,H 14) 118.30 -0.000275 0.01 118.31 42. A(C 6,C 5,H 14) 118.95 -0.000305 0.04 118.99 43. A(C 5,C 6,C 7) 117.75 -0.000729 0.04 117.79 44. A(C 7,C 6,H 15) 121.30 0.000310 0.01 121.32 45. A(C 5,C 6,H 15) 120.95 0.000419 -0.05 120.89 46. A(C 6,C 7,H 16) 120.02 -0.000205 0.06 120.08 47. A(C 6,C 7,C 8) 120.59 0.000227 0.08 120.67 48. A(C 8,C 7,H 16) 119.39 -0.000023 -0.13 119.25 49. A(C 7,C 8,H 17) 119.33 -0.000199 0.02 119.35 50. A(C 2,C 8,H 17) 117.98 -0.000715 0.21 118.19 51. A(C 2,C 8,C 7) 122.69 0.000914 -0.23 122.46 52. A(C 3,C 9,C 10) 122.72 0.000910 -0.22 122.50 53. A(C 10,C 9,H 20) 119.30 -0.000218 0.03 119.33 54. A(C 3,C 9,H 20) 117.98 -0.000692 0.19 118.17 55. A(C 9,C 10,C 11) 120.64 0.000240 0.07 120.71 56. A(C 11,C 10,H 21) 120.00 -0.000215 0.07 120.07 57. A(C 9,C 10,H 21) 119.36 -0.000025 -0.13 119.23 58. A(C 10,C 11,C 12) 117.67 -0.000738 0.04 117.71 59. A(C 12,C 11,H 18) 120.96 0.000410 -0.05 120.90 60. A(C 10,C 11,H 18) 121.37 0.000328 0.01 121.38 61. A(C 13,C 12,H 19) 118.24 -0.000292 0.01 118.25 62. A(C 11,C 12,H 19) 119.01 -0.000267 0.02 119.04 63. A(C 11,C 12,C 13) 122.75 0.000558 -0.03 122.71 64. A(C 12,C 13,C 22) 119.57 -0.000150 0.15 119.73 65. A(C 3,C 13,C 22) 120.11 -0.000448 -0.02 120.09 66. A(C 3,C 13,C 12) 120.31 0.000600 -0.14 120.17 67. A(H 23,C 22,H 24) 103.93 -0.000171 0.03 103.96 68. A(C 13,C 22,H 24) 109.42 0.000166 -0.09 109.32 69. A(C 4,C 22,H 24) 109.31 0.000132 -0.09 109.22 70. A(C 13,C 22,H 23) 109.04 -0.000030 0.01 109.04 71. A(C 4,C 22,H 23) 108.97 -0.000007 -0.02 108.95 72. A(C 4,C 22,C 13) 115.54 -0.000100 0.14 115.69 73. D(C 8,C 2,C 1,C 3) 174.24 -0.000309 -0.02 174.22 74. D(C 8,C 2,C 1,H 0) 16.45 0.002828 -8.21 8.25 75. D(C 4,C 2,C 1,H 0) -164.45 0.002577 -7.51 -171.96 76. D(C 4,C 2,C 1,C 3) -6.66 -0.000560 0.68 -5.98 77. D(C 13,C 3,C 1,H 0) 164.66 -0.002623 7.61 172.27 78. D(C 9,C 3,C 1,C 2) -174.14 0.000289 0.09 -174.05 79. D(C 9,C 3,C 1,H 0) -16.36 -0.002875 8.30 -8.06 80. D(C 13,C 3,C 1,C 2) 6.87 0.000541 -0.60 6.27 81. D(C 22,C 4,C 2,C 8) 179.76 0.000251 -0.68 179.08 82. D(C 22,C 4,C 2,C 1) 0.60 0.000469 -1.34 -0.74 83. D(C 5,C 4,C 2,C 1) -179.09 0.000331 -0.92 -180.02 84. D(C 5,C 4,C 2,C 8) 0.07 0.000113 -0.26 -0.20 85. D(C 6,C 5,C 4,C 22) -179.79 -0.000295 0.85 -178.95 86. D(C 6,C 5,C 4,C 2) -0.10 -0.000159 0.44 0.34 87. D(H 14,C 5,C 4,C 2) -179.74 -0.000019 0.05 -179.69 88. D(H 14,C 5,C 4,C 22) 0.56 -0.000155 0.46 1.02 89. D(H 15,C 6,C 5,H 14) -0.38 -0.000078 0.21 -0.16 90. D(H 15,C 6,C 5,C 4) 179.98 0.000063 -0.18 179.80 91. D(C 7,C 6,C 5,H 14) 179.55 -0.000094 0.23 179.78 92. D(C 7,C 6,C 5,C 4) -0.08 0.000047 -0.16 -0.25 93. D(H 16,C 7,C 6,H 15) 0.10 -0.000035 0.09 0.19 94. D(H 16,C 7,C 6,C 5) -179.83 -0.000020 0.07 -179.76 95. D(C 8,C 7,C 6,H 15) -179.76 0.000090 -0.28 -180.04 96. D(C 8,C 7,C 6,C 5) 0.31 0.000106 -0.30 0.01 97. D(C 2,C 8,C 7,H 16) 179.78 -0.000028 0.12 179.90 98. D(C 2,C 8,C 7,C 6) -0.36 -0.000153 0.48 0.13 99. D(H 17,C 8,C 2,C 4) -179.90 0.000076 -0.25 -180.15 100. D(H 17,C 8,C 2,C 1) -0.76 -0.000142 0.40 -0.36 101. D(H 17,C 8,C 7,C 6) 179.71 -0.000191 0.54 180.25 102. D(C 7,C 8,C 2,C 4) 0.16 0.000039 -0.19 -0.03 103. D(C 7,C 8,C 2,C 1) 179.31 -0.000179 0.46 179.76 104. D(H 17,C 8,C 7,H 16) -0.15 -0.000066 0.17 0.02 105. D(H 20,C 9,C 3,C 13) -179.94 -0.000107 0.36 -179.58 106. D(H 20,C 9,C 3,C 1) 1.02 0.000110 -0.28 0.74 107. D(C 10,C 9,C 3,C 13) 0.15 -0.000074 0.34 0.49 108. D(C 10,C 9,C 3,C 1) -178.89 0.000143 -0.31 -179.20 109. D(H 21,C 10,C 9,H 20) 0.14 0.000065 -0.17 -0.03 110. D(H 21,C 10,C 9,C 3) -179.95 0.000031 -0.14 -180.09 111. D(C 11,C 10,C 9,H 20) -179.61 0.000193 -0.54 -180.15 112. D(C 11,C 10,C 9,C 3) 0.30 0.000160 -0.51 -0.22 113. D(H 18,C 11,C 10,H 21) -0.14 0.000053 -0.15 -0.29 114. D(H 18,C 11,C 10,C 9) 179.61 -0.000076 0.23 179.84 115. D(C 12,C 11,C 10,H 21) 179.80 0.000034 -0.13 179.67 116. D(C 12,C 11,C 10,C 9) -0.45 -0.000094 0.24 -0.21 117. D(H 19,C 12,C 11,H 18) 0.46 0.000069 -0.17 0.29 118. D(H 19,C 12,C 11,C 10) -179.48 0.000088 -0.19 -179.67 119. D(C 13,C 12,C 11,H 18) -179.90 -0.000070 0.20 -179.70 120. D(C 13,C 12,C 11,C 10) 0.16 -0.000051 0.18 0.34 121. D(C 22,C 13,C 12,H 19) -0.44 0.000144 -0.41 -0.85 122. D(C 3,C 13,C 12,H 19) 179.94 0.000001 0.03 179.96 123. D(C 3,C 13,C 12,C 11) 0.29 0.000139 -0.34 -0.05 124. D(C 22,C 13,C 3,C 9) 179.94 -0.000216 0.53 180.47 125. D(C 22,C 13,C 3,C 1) -1.01 -0.000433 1.19 0.18 126. D(C 22,C 13,C 12,C 11) 179.92 0.000282 -0.77 179.14 127. D(C 12,C 13,C 3,C 9) -0.44 -0.000071 0.09 -0.35 128. D(C 12,C 13,C 3,C 1) 178.62 -0.000287 0.74 179.36 129. D(H 24,C 22,C 4,C 5) 60.64 -0.000384 1.37 62.01 130. D(H 24,C 22,C 4,C 2) -119.05 -0.000523 1.78 -117.27 131. D(H 23,C 22,C 4,C 5) -52.33 -0.000247 1.39 -50.94 132. D(H 23,C 22,C 4,C 2) 127.98 -0.000386 1.80 129.78 133. D(C 13,C 22,C 4,C 5) -175.46 -0.000130 1.28 -174.17 134. D(C 4,C 22,C 13,C 3) -4.65 0.000245 -1.62 -6.27 135. D(C 13,C 22,C 4,C 2) 4.85 -0.000269 1.70 6.55 136. D(H 24,C 22,C 13,C 12) -60.43 0.000335 -1.26 -61.69 137. D(H 24,C 22,C 13,C 3) 119.20 0.000482 -1.70 117.50 138. D(H 23,C 22,C 13,C 12) 52.64 0.000204 -1.27 51.36 139. D(H 23,C 22,C 13,C 3) -127.74 0.000351 -1.71 -129.45 140. D(C 4,C 22,C 13,C 12) 175.73 0.000098 -1.18 174.55 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.079068 -0.843094 0.115788 C 0.021689 0.227207 -0.043385 C 1.310126 0.794504 0.001807 C -1.138361 1.025395 0.002239 C 1.489167 2.207874 -0.030647 C 2.758507 2.746988 0.014545 C 3.909475 1.961157 0.085463 C 3.750412 0.579846 0.115939 C 2.492230 0.015380 0.076710 C -2.443829 0.480180 0.081199 C -3.576214 1.267803 0.109414 C -3.478212 2.654478 0.064977 C -2.201151 3.212705 -0.004204 C -1.052971 2.447165 -0.036316 H 2.860181 3.830824 -0.006860 H 4.892594 2.415764 0.116399 H 4.620996 -0.067293 0.174971 H 2.392755 -1.067364 0.105857 H -4.360183 3.283392 0.083862 H -2.099041 4.296180 -0.034592 H -2.546646 -0.601978 0.119559 H -4.551456 0.792686 0.169028 C 0.292679 3.121715 -0.131047 H 0.364240 3.890918 0.650067 H 0.349436 3.691719 -1.070887 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.149417 -1.593216 0.218807 1 C 6.0000 0 12.011 0.040986 0.429360 -0.081986 2 C 6.0000 0 12.011 2.475779 1.501394 0.003415 3 C 6.0000 0 12.011 -2.151191 1.937715 0.004231 4 C 6.0000 0 12.011 2.814118 4.172276 -0.057914 5 C 6.0000 0 12.011 5.212823 5.191056 0.027486 6 C 6.0000 0 12.011 7.387837 3.706049 0.161502 7 C 6.0000 0 12.011 7.087252 1.095750 0.219093 8 C 6.0000 0 12.011 4.709633 0.029063 0.144962 9 C 6.0000 0 12.011 -4.618167 0.907409 0.153444 10 C 6.0000 0 12.011 -6.758065 2.395800 0.206763 11 C 6.0000 0 12.011 -6.572867 5.016236 0.122789 12 C 6.0000 0 12.011 -4.159573 6.071132 -0.007945 13 C 6.0000 0 12.011 -1.989827 4.624473 -0.068628 14 H 1.0000 0 1.008 5.404959 7.239208 -0.012964 15 H 1.0000 0 1.008 9.245663 4.565133 0.219962 16 H 1.0000 0 1.008 8.732418 -0.127166 0.330647 17 H 1.0000 0 1.008 4.521653 -2.017025 0.200040 18 H 1.0000 0 1.008 -8.239551 6.204712 0.158477 19 H 1.0000 0 1.008 -3.966613 8.118603 -0.065370 20 H 1.0000 0 1.008 -4.812464 -1.137573 0.225934 21 H 1.0000 0 1.008 -8.601005 1.497960 0.319417 22 C 6.0000 0 12.011 0.553083 5.899186 -0.247642 23 H 1.0000 0 1.008 0.688313 7.352769 1.228449 24 H 1.0000 0 1.008 0.660337 6.976337 -2.023683 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086753096839 0.00000000 0.00000000 C 2 1 0 1.408522847887 118.47482204 0.00000000 C 2 1 3 1.408865347834 118.48224174 193.48310202 C 3 2 1 1.425034521087 120.90795987 187.98616344 C 5 3 2 1.379822869527 120.15551485 179.99540528 C 6 5 3 1.395452718262 122.71064302 0.34442109 C 7 6 5 1.390772802931 117.78061515 359.75443546 C 8 7 6 1.379559100331 120.66816547 0.00000000 C 4 2 1 1.416947015303 122.84856209 351.98444655 C 10 4 2 1.379652909444 122.52544893 180.79467179 C 11 10 4 1.390843792926 120.70954084 359.78522897 C 12 11 10 1.395452123343 117.70391042 359.79661706 C 13 12 11 1.380362074083 122.71930400 0.33581426 H 6 5 3 1.088804581097 118.30666071 180.30968518 H 7 6 5 1.083581332048 120.89863098 179.80334293 H 8 7 6 1.086365731728 120.07788983 180.24128275 H 9 8 7 1.087693905475 119.33721111 180.25139526 H 12 11 10 1.083403538283 121.38863322 179.83643904 H 13 12 11 1.088700433138 119.03411027 180.32407604 H 10 4 2 1.087707707310 118.15594742 0.73122463 H 11 10 4 1.086455581240 119.22411854 179.90710344 C 14 13 12 1.508232027517 119.70627792 179.13576886 H 23 14 13 1.098605052385 109.06274816 51.36937102 H 23 14 13 1.100647936832 109.34525263 298.30630246 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.053665728217 0.00000000 0.00000000 C 2 1 0 2.661722435877 118.47482204 0.00000000 C 2 1 3 2.662369666978 118.48224174 193.48310202 C 3 2 1 2.692924976238 120.90795987 187.98616344 C 5 3 2 2.607487336728 120.15551485 179.99540528 C 6 5 3 2.637023470351 122.71064302 0.34442109 C 7 6 5 2.628179712045 117.78061515 359.75443546 C 8 7 6 2.606988885183 120.66816547 0.00000000 C 4 2 1 2.677641805200 122.84856209 351.98444655 C 10 4 2 2.607166158717 122.52544893 180.79467179 C 11 10 4 2.628313863695 120.70954084 359.78522897 C 12 11 10 2.637022346117 117.70391042 359.79661706 C 13 12 11 2.608506285668 122.71930400 0.33581426 H 6 5 3 2.057542471632 118.30666071 180.30968518 H 7 6 5 2.047671961400 120.89863098 179.80334293 H 8 7 6 2.052933714243 120.07788983 180.24128275 H 9 8 7 2.055443598883 119.33721111 180.25139526 H 12 11 10 2.047335979876 121.38863322 179.83643904 H 13 12 11 2.057345660511 119.03411027 180.32407604 H 10 4 2 2.055469680571 118.15594742 0.73122463 H 11 10 4 2.053103505213 119.22411854 179.90710344 C 14 13 12 2.850145478415 119.70627792 179.13576886 H 23 14 13 2.076062678349 109.06274816 51.36937102 H 23 14 13 2.079923170479 109.34525263 298.30630246 ************************************************************ * 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 ... 6.004e-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 ... 0.030 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28890 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28890 Total number of batches ... 465 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 131.70 (66.52%) Average number of basis functions per batch ... 348.83 (69.77%) Average number of large shells per batch ... 100.80 (76.54%) Average number of large basis fcns per batch ... 262.47 (75.24%) Maximum spatial batch extension ... 5.04, 15.52, 25.55 au Average spatial batch extension ... 0.29, 0.36, 0.50 au Time for grid setup = 0.129 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10675 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10675 Total number of batches ... 180 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.42 (68.90%) Average number of basis functions per batch ... 362.17 (72.43%) Average number of large shells per batch ... 106.92 (78.38%) Average number of large basis fcns per batch ... 281.25 (77.66%) Maximum spatial batch extension ... 4.63, 14.03, 21.47 au Average spatial batch extension ... 0.35, 0.51, 0.76 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13415 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13415 Total number of batches ... 220 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 135.79 (68.58%) Average number of basis functions per batch ... 361.17 (72.23%) Average number of large shells per batch ... 105.69 (77.83%) Average number of large basis fcns per batch ... 277.34 (76.79%) Maximum spatial batch extension ... 4.72, 15.19, 18.42 au Average spatial batch extension ... 0.33, 0.47, 0.69 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25333 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25333 Total number of batches ... 407 Average number of points per batch ... 62 Average number of grid points per atom ... 1013 Average number of shells per batch ... 131.71 (66.52%) Average number of basis functions per batch ... 349.48 (69.90%) Average number of large shells per batch ... 101.17 (76.81%) Average number of large basis fcns per batch ... 263.52 (75.40%) Maximum spatial batch extension ... 4.84, 14.91, 29.38 au Average spatial batch extension ... 0.29, 0.37, 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 = 0.445 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 770 GEPOL Volume ... 1517.8001 GEPOL Surface-area ... 783.2784 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 -539.1974263535 0.000000000000 0.00342035 0.00005350 0.0047235 0.005073435 1 -539.1977118993 -0.000285545886 0.02067428 0.00010630 0.0042600 0.004579079 2 -539.1981660555 -0.000454156179 0.04266359 0.00021042 0.0034357 0.003677152 3 -539.1986990595 -0.000533003953 0.07484900 0.00034844 0.0020721 0.002212958 *** 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 -539.19900220 -0.0003031385 0.000102 0.000102 0.003550 0.000016 *** Restarting incremental Fock matrix formation *** 5 -539.19900269 -0.0000004970 0.000019 0.000082 0.003993 0.000022 6 -539.19900269 0.0000000042 0.000034 0.000059 0.000407 0.000002 7 -539.19900274 -0.0000000484 0.000005 0.000015 0.000100 0.000001 8 -539.19900273 0.0000000065 0.000007 0.000013 0.000198 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110570 ( 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 ... 110570 Total number of batches ... 1740 Average number of points per batch ... 63 Average number of grid points per atom ... 4423 Average number of shells per batch ... 122.45 (61.84%) Average number of basis functions per batch ... 321.73 (64.35%) Average number of large shells per batch ... 91.84 (75.00%) Average number of large basis fcns per batch ... 235.90 (73.32%) Maximum spatial batch extension ... 5.63, 13.66, 22.02 au Average spatial batch extension ... 0.21, 0.23, 0.29 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.002256640 Integrated number of electrons ... 95.999984257 Previous integrated no of electrons ... 96.024574507 Old exchange energy = -8.916213655 Eh New exchange energy = -8.916214979 Eh Exchange energy change after final integration = -0.000001324 Eh Total energy after final integration = -539.196747424 Eh Final COS-X integration done in = 10.044 sec Total Energy : -539.19674742 Eh -14672.28942 eV Last Energy change ... -7.1083e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 -539.196747424219 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : 0.000077366 0.000416723 0.002568727 2 C : -0.000228314 0.000390546 -0.005329530 3 C : -0.001989203 -0.001674005 0.001914247 4 C : 0.001722587 -0.002040938 0.001896931 5 C : 0.001228626 0.001263671 -0.000236862 6 C : -0.001086710 -0.000646194 -0.000665943 7 C : 0.001455558 0.000303215 0.000149616 8 C : -0.000581569 -0.000183915 0.000013714 9 C : 0.000996325 0.000568567 -0.000241780 10 C : -0.000946052 0.000879428 -0.000260349 11 C : 0.000558560 -0.000165043 0.000010943 12 C : -0.001377083 0.000682301 0.000117956 13 C : 0.001061385 -0.000754038 -0.000632631 14 C : -0.000869778 0.001501311 -0.000258287 15 H : 0.000016193 0.000145768 -0.000006549 16 H : 0.000078007 -0.000069356 -0.000019911 17 H : 0.000035951 -0.000249046 0.000108126 18 H : -0.000188848 -0.000263890 0.000056544 19 H : -0.000002938 0.000121990 -0.000032595 20 H : 0.000155220 0.000218756 -0.000019503 21 H : 0.000063798 -0.000205023 0.000030634 22 H : -0.000094518 -0.000066236 0.000064252 23 C : -0.000051308 -0.000712914 0.000066288 24 H : -0.000011327 -0.000172233 0.000647072 25 H : 0.000161288 0.000869676 0.000390184 Difference to translation invariance: : 0.0001832145 0.0001591237 0.0003312956 Norm of the cartesian gradient ... 0.0088100276 RMS gradient ... 0.0010172944 MAX gradient ... 0.0053295296 ------- TIMINGS ------- Total SCF gradient time ... 18.849 sec One electron gradient .... 0.217 sec ( 1.2%) Prescreening matrices .... 0.209 sec ( 1.1%) RI-J Coulomb gradient .... 1.775 sec ( 9.4%) COSX gradient .... 10.129 sec ( 53.7%) XC gradient .... 4.249 sec ( 22.5%) CPCM gradient .... 1.586 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.566 sec ( 8.3%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.196747424 Eh Current gradient norm .... 0.008810028 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 .... 0.960234645 Lowest eigenvalues of augmented Hessian: -0.000834856 0.009160029 0.017650641 0.017782626 0.019344914 Length of the computed step .... 0.290756270 The final length of the internal step .... 0.290756270 Converting the step to cartesian space: Initial RMS(Int)= 0.0245733899 Transforming coordinates: Iter 0: RMS(Cart)= 0.0336344600 RMS(Int)= 1.2991846766 Iter 1: RMS(Cart)= 0.0011462712 RMS(Int)= 0.0008786745 Iter 2: RMS(Cart)= 0.0001139498 RMS(Int)= 0.0000945169 Iter 3: RMS(Cart)= 0.0000094100 RMS(Int)= 0.0000080594 Iter 4: RMS(Cart)= 0.0000010491 RMS(Int)= 0.0000008995 Iter 5: RMS(Cart)= 0.0000000887 RMS(Int)= 0.0000000765 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0013266602 0.0000050000 NO RMS gradient 0.0003690648 0.0001000000 NO MAX gradient 0.0012286693 0.0003000000 NO RMS step 0.0245733899 0.0020000000 NO MAX step 0.1199947661 0.0040000000 NO ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.78 Max(Dihed) 6.88 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) 1.0868 -0.000037 -0.0000 1.0867 2. B(C 2,C 1) 1.4085 -0.000396 -0.0011 1.4074 3. B(C 3,C 1) 1.4089 -0.000567 -0.0009 1.4080 4. B(C 4,C 2) 1.4250 0.001042 -0.0002 1.4248 5. B(C 5,C 4) 1.3798 -0.000316 -0.0001 1.3798 6. B(C 6,C 5) 1.3955 0.000750 0.0001 1.3955 7. B(C 7,C 6) 1.3908 0.000355 -0.0005 1.3902 8. B(C 8,C 7) 1.3796 0.000032 0.0005 1.3801 9. B(C 8,C 2) 1.4178 0.000541 -0.0009 1.4169 10. B(C 9,C 3) 1.4169 0.000545 -0.0008 1.4162 11. B(C 10,C 9) 1.3797 -0.000005 0.0005 1.3802 12. B(C 11,C 10) 1.3908 0.000357 -0.0005 1.3903 13. B(C 12,C 11) 1.3955 0.000790 0.0001 1.3955 14. B(C 13,C 12) 1.3804 -0.000360 -0.0000 1.3803 15. B(C 13,C 3) 1.4249 0.001043 -0.0002 1.4247 16. B(H 14,C 5) 1.0888 0.000187 -0.0002 1.0886 17. B(H 15,C 6) 1.0836 0.000056 -0.0000 1.0836 18. B(H 16,C 7) 1.0864 0.000156 -0.0001 1.0862 19. B(H 17,C 8) 1.0877 0.000241 -0.0004 1.0873 20. B(H 18,C 11) 1.0834 0.000050 -0.0000 1.0834 21. B(H 19,C 12) 1.0887 0.000179 -0.0002 1.0885 22. B(H 20,C 9) 1.0877 0.000253 -0.0004 1.0873 23. B(H 21,C 10) 1.0865 0.000150 -0.0001 1.0863 24. B(C 22,C 13) 1.5082 0.000196 -0.0002 1.5081 25. B(C 22,C 4) 1.5089 0.000196 -0.0002 1.5087 26. B(H 23,C 22) 1.0986 0.000326 -0.0006 1.0980 27. B(H 24,C 22) 1.1006 0.000132 0.0001 1.1007 28. A(H 0,C 1,C 2) 118.47 -0.000254 0.78 119.25 29. A(H 0,C 1,C 3) 118.48 -0.000098 0.73 119.21 30. A(C 2,C 1,C 3) 121.60 0.000031 0.53 122.13 31. A(C 1,C 2,C 4) 120.91 0.000218 -0.33 120.58 32. A(C 4,C 2,C 8) 116.20 -0.000791 0.23 116.43 33. A(C 1,C 2,C 8) 122.89 0.000574 0.10 122.99 34. A(C 1,C 3,C 13) 121.00 0.000163 -0.31 120.69 35. A(C 1,C 3,C 9) 122.85 0.000607 0.09 122.94 36. A(C 9,C 3,C 13) 116.15 -0.000771 0.23 116.37 37. A(C 2,C 4,C 5) 120.16 0.000255 -0.09 120.06 38. A(C 5,C 4,C 22) 119.67 0.000049 0.08 119.75 39. A(C 2,C 4,C 22) 120.17 -0.000302 0.01 120.18 40. A(C 4,C 5,C 6) 122.71 0.000447 -0.08 122.63 41. A(C 4,C 5,H 14) 118.31 -0.000275 0.05 118.35 42. A(C 6,C 5,H 14) 118.98 -0.000172 0.04 119.02 43. A(C 5,C 6,C 7) 117.78 -0.000663 0.11 117.89 44. A(C 7,C 6,H 15) 121.32 0.000322 -0.03 121.29 45. A(C 5,C 6,H 15) 120.90 0.000341 -0.08 120.82 46. A(C 6,C 7,H 16) 120.08 -0.000042 0.03 120.11 47. A(C 6,C 7,C 8) 120.67 0.000289 0.02 120.69 48. A(C 8,C 7,H 16) 119.25 -0.000247 -0.05 119.21 49. A(C 7,C 8,H 17) 119.34 -0.000108 0.01 119.35 50. A(C 2,C 8,H 17) 118.18 -0.000357 0.17 118.35 51. A(C 2,C 8,C 7) 122.48 0.000465 -0.18 122.30 52. A(C 3,C 9,C 10) 122.53 0.000467 -0.18 122.34 53. A(C 10,C 9,H 20) 119.32 -0.000106 0.02 119.34 54. A(C 3,C 9,H 20) 118.16 -0.000361 0.16 118.32 55. A(C 9,C 10,C 11) 120.71 0.000283 0.01 120.72 56. A(C 11,C 10,H 21) 120.07 -0.000029 0.03 120.10 57. A(C 9,C 10,H 21) 119.22 -0.000253 -0.05 119.18 58. A(C 10,C 11,C 12) 117.70 -0.000671 0.11 117.82 59. A(C 12,C 11,H 18) 120.91 0.000333 -0.08 120.83 60. A(C 10,C 11,H 18) 121.39 0.000338 -0.04 121.35 61. A(C 13,C 12,H 19) 118.25 -0.000317 0.06 118.30 62. A(C 11,C 12,H 19) 119.03 -0.000147 0.02 119.06 63. A(C 11,C 12,C 13) 122.72 0.000464 -0.08 122.64 64. A(C 12,C 13,C 22) 119.71 -0.000010 0.10 119.81 65. A(C 3,C 13,C 22) 120.10 -0.000217 -0.01 120.08 66. A(C 3,C 13,C 12) 120.19 0.000229 -0.09 120.10 67. A(H 23,C 22,H 24) 103.96 -0.000118 0.07 104.03 68. A(C 13,C 22,H 24) 109.35 0.000115 -0.16 109.18 69. A(C 4,C 22,H 24) 109.24 0.000075 -0.15 109.10 70. A(C 13,C 22,H 23) 109.06 -0.000122 0.13 109.20 71. A(C 4,C 22,H 23) 108.97 -0.000070 0.09 109.06 72. A(C 4,C 22,C 13) 115.62 0.000096 0.02 115.64 73. D(C 8,C 2,C 1,C 3) 174.27 -0.000338 0.39 174.66 74. D(C 8,C 2,C 1,H 0) 8.19 0.001197 -6.80 1.39 75. D(C 4,C 2,C 1,H 0) -172.01 0.001106 -6.15 -178.17 76. D(C 4,C 2,C 1,C 3) -5.94 -0.000430 1.04 -4.90 77. D(C 13,C 3,C 1,H 0) 172.31 -0.001132 6.23 178.54 78. D(C 9,C 3,C 1,C 2) -174.09 0.000328 -0.34 -174.43 79. D(C 9,C 3,C 1,H 0) -8.02 -0.001229 6.88 -1.14 80. D(C 13,C 3,C 1,C 2) 6.23 0.000425 -0.98 5.25 81. D(C 22,C 4,C 2,C 8) 179.08 0.000268 -1.44 177.63 82. D(C 22,C 4,C 2,C 1) -0.73 0.000351 -2.05 -2.78 83. D(C 5,C 4,C 2,C 1) 180.00 0.000216 -1.21 178.79 84. D(C 5,C 4,C 2,C 8) -0.20 0.000133 -0.60 -0.80 85. D(C 6,C 5,C 4,C 22) -178.94 -0.000244 1.38 -177.55 86. D(C 6,C 5,C 4,C 2) 0.34 -0.000112 0.55 0.90 87. D(H 14,C 5,C 4,C 2) -179.69 -0.000021 0.07 -179.62 88. D(H 14,C 5,C 4,C 22) 1.03 -0.000152 0.90 1.93 89. D(H 15,C 6,C 5,H 14) -0.16 -0.000055 0.29 0.13 90. D(H 15,C 6,C 5,C 4) 179.80 0.000037 -0.20 179.61 91. D(C 7,C 6,C 5,H 14) 179.79 -0.000085 0.43 180.22 92. D(C 7,C 6,C 5,C 4) -0.25 0.000006 -0.06 -0.30 93. D(H 16,C 7,C 6,H 15) 0.19 0.000018 -0.03 0.16 94. D(H 16,C 7,C 6,C 5) -179.76 0.000048 -0.17 -179.93 95. D(C 8,C 7,C 6,H 15) 179.96 0.000045 -0.24 179.72 96. D(C 8,C 7,C 6,C 5) 0.01 0.000075 -0.38 -0.37 97. D(C 2,C 8,C 7,H 16) 179.90 -0.000024 0.12 180.01 98. D(C 2,C 8,C 7,C 6) 0.13 -0.000052 0.32 0.45 99. D(H 17,C 8,C 2,C 4) 179.84 -0.000039 0.08 179.93 100. D(H 17,C 8,C 2,C 1) -0.35 -0.000125 0.70 0.35 101. D(H 17,C 8,C 7,C 6) -179.75 -0.000066 0.42 -179.33 102. D(C 7,C 8,C 2,C 4) -0.03 -0.000053 0.18 0.15 103. D(C 7,C 8,C 2,C 1) 179.77 -0.000139 0.79 180.57 104. D(H 17,C 8,C 7,H 16) 0.02 -0.000039 0.21 0.23 105. D(H 20,C 9,C 3,C 13) -179.58 0.000024 0.02 -179.56 106. D(H 20,C 9,C 3,C 1) 0.73 0.000114 -0.60 0.14 107. D(C 10,C 9,C 3,C 13) 0.49 0.000045 -0.08 0.41 108. D(C 10,C 9,C 3,C 1) -179.21 0.000136 -0.69 -179.89 109. D(H 21,C 10,C 9,H 20) -0.03 0.000037 -0.20 -0.23 110. D(H 21,C 10,C 9,C 3) 179.91 0.000016 -0.10 179.80 111. D(C 11,C 10,C 9,H 20) 179.85 0.000068 -0.41 179.44 112. D(C 11,C 10,C 9,C 3) -0.21 0.000047 -0.31 -0.53 113. D(H 18,C 11,C 10,H 21) -0.29 -0.000006 -0.03 -0.32 114. D(H 18,C 11,C 10,C 9) 179.84 -0.000037 0.18 180.02 115. D(C 12,C 11,C 10,H 21) 179.67 -0.000035 0.10 179.77 116. D(C 12,C 11,C 10,C 9) -0.20 -0.000066 0.31 0.10 117. D(H 19,C 12,C 11,H 18) 0.28 0.000054 -0.27 0.02 118. D(H 19,C 12,C 11,C 10) -179.68 0.000083 -0.39 -180.07 119. D(C 13,C 12,C 11,H 18) -179.70 -0.000040 0.20 -179.50 120. D(C 13,C 12,C 11,C 10) 0.34 -0.000012 0.08 0.41 121. D(C 22,C 13,C 12,H 19) -0.85 0.000151 -0.86 -1.72 122. D(C 3,C 13,C 12,H 19) 179.96 0.000014 0.00 179.97 123. D(C 3,C 13,C 12,C 11) -0.05 0.000108 -0.46 -0.51 124. D(C 22,C 13,C 3,C 9) -179.53 -0.000258 1.34 -178.20 125. D(C 22,C 13,C 3,C 1) 0.16 -0.000345 1.94 2.11 126. D(C 22,C 13,C 12,C 11) 179.14 0.000244 -1.33 177.81 127. D(C 12,C 13,C 3,C 9) -0.35 -0.000120 0.45 0.10 128. D(C 12,C 13,C 3,C 1) 179.35 -0.000206 1.06 180.40 129. D(H 24,C 22,C 4,C 5) 62.01 -0.000413 2.26 64.28 130. D(H 24,C 22,C 4,C 2) -117.27 -0.000549 3.11 -114.16 131. D(H 23,C 22,C 4,C 5) -50.95 -0.000276 2.21 -48.74 132. D(H 23,C 22,C 4,C 2) 129.77 -0.000412 3.05 132.83 133. D(C 13,C 22,C 4,C 5) -174.17 -0.000128 1.94 -172.23 134. D(C 4,C 22,C 13,C 3) -6.27 0.000253 -2.73 -9.00 135. D(C 13,C 22,C 4,C 2) 6.55 -0.000264 2.79 9.34 136. D(H 24,C 22,C 13,C 12) -61.69 0.000377 -2.16 -63.85 137. D(H 24,C 22,C 13,C 3) 117.49 0.000517 -3.04 114.45 138. D(H 23,C 22,C 13,C 12) 51.37 0.000234 -2.09 49.28 139. D(H 23,C 22,C 13,C 3) -129.44 0.000374 -2.98 -132.42 140. D(C 4,C 22,C 13,C 12) 174.54 0.000113 -1.85 172.70 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.080029 -0.848750 0.024617 C 0.022263 0.231755 -0.030192 C 1.311976 0.795199 0.004359 C -1.139813 1.026743 0.005663 C 1.488222 2.208803 -0.026480 C 2.756417 2.749056 0.033000 C 3.906699 1.962360 0.105814 C 3.749736 0.581179 0.124264 C 2.492130 0.014609 0.079588 C -2.443557 0.479604 0.087004 C -3.575251 1.269033 0.119346 C -3.475566 2.655246 0.083367 C -2.199135 3.214593 0.011633 C -1.051907 2.448265 -0.032497 H 2.858126 3.832729 0.013691 H 4.889163 2.417696 0.144940 H 4.620641 -0.065474 0.181423 H 2.394218 -1.067942 0.106149 H -4.357019 3.284668 0.108491 H -2.097604 4.297952 -0.018745 H -2.547415 -0.602044 0.125416 H -4.550567 0.794330 0.178952 C 0.292552 3.118470 -0.159675 H 0.367818 3.921792 0.585024 H 0.345258 3.644276 -1.125265 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.151232 -1.603905 0.046519 1 C 6.0000 0 12.011 0.042071 0.437954 -0.057055 2 C 6.0000 0 12.011 2.479275 1.502709 0.008237 3 C 6.0000 0 12.011 -2.153935 1.940263 0.010702 4 C 6.0000 0 12.011 2.812332 4.174033 -0.050040 5 C 6.0000 0 12.011 5.208872 5.194963 0.062361 6 C 6.0000 0 12.011 7.382591 3.708323 0.199960 7 C 6.0000 0 12.011 7.085973 1.098270 0.234825 8 C 6.0000 0 12.011 4.709443 0.027606 0.150400 9 C 6.0000 0 12.011 -4.617654 0.906320 0.164414 10 C 6.0000 0 12.011 -6.756245 2.398125 0.225531 11 C 6.0000 0 12.011 -6.567868 5.017688 0.157540 12 C 6.0000 0 12.011 -4.155763 6.074700 0.021983 13 C 6.0000 0 12.011 -1.987815 4.626551 -0.061410 14 H 1.0000 0 1.008 5.401076 7.242808 0.025873 15 H 1.0000 0 1.008 9.239180 4.568783 0.273898 16 H 1.0000 0 1.008 8.731747 -0.123728 0.342839 17 H 1.0000 0 1.008 4.524416 -2.018118 0.200592 18 H 1.0000 0 1.008 -8.233572 6.207124 0.205019 19 H 1.0000 0 1.008 -3.963897 8.121952 -0.035423 20 H 1.0000 0 1.008 -4.813917 -1.137698 0.237001 21 H 1.0000 0 1.008 -8.599325 1.501067 0.338171 22 C 6.0000 0 12.011 0.552843 5.893054 -0.301743 23 H 1.0000 0 1.008 0.695075 7.411113 1.105535 24 H 1.0000 0 1.008 0.652443 6.886683 -2.126442 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086719260204 0.00000000 0.00000000 C 2 1 0 1.407842636363 118.87645931 0.00000000 C 2 1 3 1.408443599478 118.83367070 186.46702180 C 3 2 1 1.424882384921 120.65264953 181.80413165 C 5 3 2 1.379756691975 120.08040658 178.79485478 C 6 5 3 1.395472010326 122.62622150 0.89678249 C 7 6 5 1.390193426952 117.88624777 359.70242379 C 8 7 6 1.380061875989 120.68632799 359.62753366 C 4 2 1 1.416236168739 122.88405578 358.87136236 C 10 4 2 1.380208143132 122.35698412 180.10504600 C 11 10 4 1.390258453071 120.72389059 359.47704071 C 12 11 10 1.395453849288 117.81286722 0.10490046 C 13 12 11 1.380339807860 122.63886835 0.41205759 H 6 5 3 1.088606696273 118.35243382 180.37682324 H 7 6 5 1.083558183450 120.82216493 179.60598750 H 8 7 6 1.086234031105 120.10792195 180.06432111 H 9 8 7 1.087293753527 119.34183257 180.66424986 H 12 11 10 1.083403015123 121.35509574 180.01640141 H 13 12 11 1.088530321586 119.05724092 179.92987991 H 10 4 2 1.087301067204 118.31282440 0.13589418 H 11 10 4 1.086341115757 119.17623339 179.80566973 C 14 13 12 1.507619534947 119.80636763 177.79837351 H 23 14 13 1.097983677430 109.21779753 49.28074201 H 23 14 13 1.100732937342 109.21137626 296.13427926 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.053601786244 0.00000000 0.00000000 C 2 1 0 2.660437022383 118.87645931 0.00000000 C 2 1 3 2.661572678088 118.83367070 186.46702180 C 3 2 1 2.692637480549 120.65264953 181.80413165 C 5 3 2 2.607362279278 120.08040658 178.79485478 C 6 5 3 2.637059927068 122.62622150 0.89678249 C 7 6 5 2.627084850117 117.88624777 359.70242379 C 8 7 6 2.607938993485 120.68632799 359.62753366 C 4 2 1 2.676298499871 122.88405578 358.87136236 C 10 4 2 2.608215398328 122.35698412 180.10504600 C 11 10 4 2.627207731673 120.72389059 359.47704071 C 12 11 10 2.637025607680 117.81286722 0.10490046 C 13 12 11 2.608464208604 122.63886835 0.41205759 H 6 5 3 2.057168523508 118.35243382 180.37682324 H 7 6 5 2.047628216890 120.82216493 179.60598750 H 8 7 6 2.052684836134 120.10792195 180.06432111 H 9 8 7 2.054687421289 119.34183257 180.66424986 H 12 11 10 2.047334991248 121.35509574 180.01640141 H 13 12 11 2.057024196267 119.05724092 179.92987991 H 10 4 2 2.054701242136 118.31282440 0.13589418 H 11 10 4 2.052887196799 119.17623339 179.80566973 C 14 13 12 2.848988035200 119.80636763 177.79837351 H 23 14 13 2.074888449859 109.21779753 49.28074201 H 23 14 13 2.080083798162 109.21137626 296.13427926 ************************************************************ * 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 ... 6.033e-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 ... 0.030 sec Total time needed ... 0.070 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28885 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28885 Total number of batches ... 464 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 132.22 (66.78%) Average number of basis functions per batch ... 349.95 (69.99%) Average number of large shells per batch ... 101.03 (76.41%) Average number of large basis fcns per batch ... 262.90 (75.12%) Maximum spatial batch extension ... 5.73, 14.10, 17.18 au Average spatial batch extension ... 0.28, 0.36, 0.52 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10663 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10663 Total number of batches ... 180 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.12 (68.75%) Average number of basis functions per batch ... 363.21 (72.64%) Average number of large shells per batch ... 106.50 (78.24%) Average number of large basis fcns per batch ... 280.08 (77.11%) Maximum spatial batch extension ... 4.88, 12.53, 25.07 au Average spatial batch extension ... 0.34, 0.45, 0.80 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13415 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13415 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 136.03 (68.70%) Average number of basis functions per batch ... 362.10 (72.42%) Average number of large shells per batch ... 106.34 (78.17%) Average number of large basis fcns per batch ... 279.52 (77.19%) Maximum spatial batch extension ... 5.12, 13.85, 27.71 au Average spatial batch extension ... 0.34, 0.48, 0.84 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25322 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25322 Total number of batches ... 406 Average number of points per batch ... 62 Average number of grid points per atom ... 1013 Average number of shells per batch ... 132.77 (67.06%) Average number of basis functions per batch ... 352.31 (70.46%) Average number of large shells per batch ... 102.13 (76.93%) Average number of large basis fcns per batch ... 265.87 (75.46%) Maximum spatial batch extension ... 5.61, 13.40, 16.22 au Average spatial batch extension ... 0.29, 0.37, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.453 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 769 GEPOL Volume ... 1518.0007 GEPOL Surface-area ... 783.4170 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 -539.1979919887 0.000000000000 0.01634440 0.00013348 0.0054756 0.005482189 1 -539.1982955639 -0.000303575186 0.00881928 0.00011963 0.0049309 0.004947106 2 -539.1987865761 -0.000491012177 0.01406055 0.00018328 0.0039465 0.003963727 3 -539.1993516558 -0.000565079724 0.02293960 0.00027773 0.0023673 0.002381430 *** 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 -539.19967170 -0.0003200443 0.000062 0.000062 0.001271 0.000006 *** Restarting incremental Fock matrix formation *** 5 -539.19967197 -0.0000002705 0.000014 0.000063 0.002964 0.000019 6 -539.19967197 0.0000000022 0.000028 0.000045 0.000427 0.000002 7 -539.19967199 -0.0000000238 0.000004 0.000016 0.000492 0.000003 8 -539.19967198 0.0000000108 0.000004 0.000014 0.000211 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110551 ( 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 ... 110551 Total number of batches ... 1739 Average number of points per batch ... 63 Average number of grid points per atom ... 4422 Average number of shells per batch ... 122.73 (61.98%) Average number of basis functions per batch ... 322.26 (64.45%) Average number of large shells per batch ... 91.71 (74.73%) Average number of large basis fcns per batch ... 235.17 (72.98%) Maximum spatial batch extension ... 6.22, 18.89, 22.67 au Average spatial batch extension ... 0.21, 0.24, 0.29 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.002355431 Integrated number of electrons ... 95.999953847 Previous integrated no of electrons ... 96.026394725 Old exchange energy = -8.916487177 Eh New exchange energy = -8.916485581 Eh Exchange energy change after final integration = 0.000001597 Eh Total energy after final integration = -539.197314966 Eh Final COS-X integration done in = 10.169 sec Total Energy : -539.19731497 Eh -14672.30487 eV Last Energy change ... -1.2543e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 -539.197314966280 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000038541 -0.000015363 0.000081725 2 C : -0.000015765 0.001273361 -0.000755546 3 C : -0.000182432 -0.001388265 0.000797781 4 C : 0.000011988 -0.001385141 0.000782398 5 C : 0.000323847 0.000902159 -0.000458459 6 C : -0.000717384 -0.000368025 -0.000527290 7 C : 0.000898897 -0.000182630 0.000169238 8 C : -0.000144077 0.000425103 -0.000138144 9 C : -0.000044709 -0.000058761 0.000143431 10 C : -0.000097052 0.000036237 0.000141898 11 C : 0.000197848 0.000544639 -0.000123168 12 C : -0.000919091 0.000104924 0.000138125 13 C : 0.000705483 -0.000426505 -0.000533465 14 C : -0.000004713 0.001009438 -0.000411662 15 H : 0.000005438 0.000044759 -0.000030141 16 H : 0.000007243 -0.000049615 -0.000044525 17 H : -0.000097515 -0.000266118 0.000087545 18 H : -0.000026561 -0.000089094 0.000103345 19 H : 0.000052844 0.000133412 -0.000067928 20 H : 0.000133620 0.000127743 -0.000028857 21 H : -0.000041392 0.000001690 0.000097863 22 H : 0.000019647 -0.000114202 0.000066255 23 C : -0.000067305 -0.000553706 -0.000415191 24 H : -0.000040804 -0.000217165 0.000705069 25 H : 0.000135147 0.000768971 0.000564802 Difference to translation invariance: : 0.0000546600 0.0002578458 0.0003450965 Norm of the cartesian gradient ... 0.0040092291 RMS gradient ... 0.0004629459 MAX gradient ... 0.0013882653 ------- TIMINGS ------- Total SCF gradient time ... 18.892 sec One electron gradient .... 0.216 sec ( 1.1%) Prescreening matrices .... 0.211 sec ( 1.1%) RI-J Coulomb gradient .... 1.774 sec ( 9.4%) COSX gradient .... 10.200 sec ( 54.0%) XC gradient .... 4.305 sec ( 22.8%) CPCM gradient .... 1.599 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.579 sec ( 8.4%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.197314966 Eh Current gradient norm .... 0.004009229 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 .... 0.977225582 Lowest eigenvalues of augmented Hessian: -0.000288260 0.005358341 0.017756404 0.019219432 0.019465476 Length of the computed step .... 0.217148548 The final length of the internal step .... 0.217148548 Converting the step to cartesian space: Initial RMS(Int)= 0.0183524020 Transforming coordinates: Iter 0: RMS(Cart)= 0.0353717166 RMS(Int)= 1.1833070332 Iter 1: RMS(Cart)= 0.0007298691 RMS(Int)= 0.0003591220 Iter 2: RMS(Cart)= 0.0000274175 RMS(Int)= 0.0000167516 Iter 3: RMS(Cart)= 0.0000011712 RMS(Int)= 0.0000007595 Iter 4: RMS(Cart)= 0.0000000511 RMS(Int)= 0.0000000360 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005675421 0.0000050000 NO RMS gradient 0.0002056163 0.0001000000 NO MAX gradient 0.0006348421 0.0003000000 NO RMS step 0.0183524020 0.0020000000 NO MAX step 0.0601251919 0.0040000000 NO ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.18 Max(Dihed) 3.44 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0867 0.000032 -0.0000 1.0867 2. B(C 2,C 1) 1.4078 -0.000236 0.0005 1.4084 3. B(C 3,C 1) 1.4084 -0.000348 0.0008 1.4092 4. B(C 4,C 2) 1.4249 0.000635 -0.0008 1.4240 5. B(C 5,C 4) 1.3798 -0.000294 0.0004 1.3801 6. B(C 6,C 5) 1.3955 0.000540 -0.0006 1.3949 7. B(C 7,C 6) 1.3902 -0.000004 -0.0002 1.3900 8. B(C 8,C 7) 1.3801 0.000176 0.0000 1.3801 9. B(C 8,C 2) 1.4169 -0.000013 -0.0004 1.4166 10. B(C 9,C 3) 1.4162 0.000040 -0.0004 1.4159 11. B(C 10,C 9) 1.3802 0.000182 0.0001 1.3803 12. B(C 11,C 10) 1.3903 -0.000003 -0.0002 1.3900 13. B(C 12,C 11) 1.3955 0.000572 -0.0007 1.3948 14. B(C 13,C 12) 1.3803 -0.000310 0.0004 1.3807 15. B(C 13,C 3) 1.4247 0.000609 -0.0008 1.4240 16. B(H 14,C 5) 1.0886 0.000082 -0.0002 1.0884 17. B(H 15,C 6) 1.0836 0.000002 -0.0000 1.0835 18. B(H 16,C 7) 1.0862 0.000065 -0.0002 1.0860 19. B(H 17,C 8) 1.0873 0.000057 -0.0003 1.0870 20. B(H 18,C 11) 1.0834 0.000004 -0.0000 1.0834 21. B(H 19,C 12) 1.0885 0.000084 -0.0002 1.0883 22. B(H 20,C 9) 1.0873 0.000062 -0.0003 1.0870 23. B(H 21,C 10) 1.0863 0.000065 -0.0002 1.0862 24. B(C 22,C 13) 1.5076 -0.000054 -0.0004 1.5072 25. B(C 22,C 4) 1.5083 0.000027 -0.0006 1.5077 26. B(H 23,C 22) 1.0980 0.000303 -0.0009 1.0971 27. B(H 24,C 22) 1.1007 -0.000118 0.0003 1.1010 28. A(H 0,C 1,C 2) 118.88 -0.000266 0.02 118.89 29. A(H 0,C 1,C 3) 118.83 -0.000247 -0.00 118.83 30. A(C 2,C 1,C 3) 121.96 0.000505 -0.04 121.92 31. A(C 1,C 2,C 4) 120.65 -0.000271 -0.02 120.64 32. A(C 4,C 2,C 8) 116.40 -0.000126 0.10 116.50 33. A(C 1,C 2,C 8) 122.94 0.000397 -0.09 122.86 34. A(C 1,C 3,C 13) 120.77 -0.000283 -0.00 120.76 35. A(C 1,C 3,C 9) 122.88 0.000410 -0.09 122.79 36. A(C 9,C 3,C 13) 116.35 -0.000126 0.10 116.44 37. A(C 2,C 4,C 5) 120.08 -0.000028 -0.02 120.06 38. A(C 5,C 4,C 22) 119.76 0.000045 0.03 119.78 39. A(C 2,C 4,C 22) 120.15 -0.000016 -0.02 120.13 40. A(C 4,C 5,C 6) 122.63 0.000230 -0.08 122.55 41. A(C 4,C 5,H 14) 118.35 -0.000164 0.05 118.40 42. A(C 6,C 5,H 14) 119.02 -0.000067 0.03 119.05 43. A(C 5,C 6,C 7) 117.89 -0.000343 0.11 117.99 44. A(C 7,C 6,H 15) 121.29 0.000204 -0.05 121.24 45. A(C 5,C 6,H 15) 120.82 0.000139 -0.06 120.77 46. A(C 6,C 7,H 16) 120.11 0.000073 -0.01 120.10 47. A(C 6,C 7,C 8) 120.69 0.000253 -0.04 120.65 48. A(C 8,C 7,H 16) 119.20 -0.000326 0.05 119.25 49. A(C 7,C 8,H 17) 119.34 -0.000040 0.01 119.35 50. A(C 2,C 8,H 17) 118.35 0.000025 0.06 118.40 51. A(C 2,C 8,C 7) 122.31 0.000015 -0.07 122.24 52. A(C 3,C 9,C 10) 122.36 0.000025 -0.07 122.29 53. A(C 10,C 9,H 20) 119.33 -0.000011 0.00 119.33 54. A(C 3,C 9,H 20) 118.31 -0.000014 0.06 118.38 55. A(C 9,C 10,C 11) 120.72 0.000237 -0.04 120.69 56. A(C 11,C 10,H 21) 120.10 0.000094 -0.01 120.09 57. A(C 9,C 10,H 21) 119.18 -0.000330 0.05 119.22 58. A(C 10,C 11,C 12) 117.81 -0.000354 0.11 117.92 59. A(C 12,C 11,H 18) 120.83 0.000129 -0.05 120.78 60. A(C 10,C 11,H 18) 121.36 0.000225 -0.06 121.30 61. A(C 13,C 12,H 19) 118.30 -0.000210 0.06 118.37 62. A(C 11,C 12,H 19) 119.06 -0.000052 0.02 119.08 63. A(C 11,C 12,C 13) 122.64 0.000262 -0.08 122.55 64. A(C 12,C 13,C 22) 119.81 -0.000001 0.04 119.85 65. A(C 3,C 13,C 22) 120.05 0.000047 -0.03 120.02 66. A(C 3,C 13,C 12) 120.12 -0.000044 -0.02 120.10 67. A(H 23,C 22,H 24) 104.02 -0.000090 0.09 104.10 68. A(C 13,C 22,H 24) 109.21 0.000098 -0.15 109.06 69. A(C 4,C 22,H 24) 109.12 0.000058 -0.14 108.99 70. A(C 13,C 22,H 23) 109.22 -0.000117 0.18 109.40 71. A(C 4,C 22,H 23) 109.09 -0.000022 0.13 109.22 72. A(C 4,C 22,C 13) 115.56 0.000057 -0.09 115.46 73. D(C 8,C 2,C 1,C 3) 174.69 -0.000066 -0.24 174.44 74. D(C 8,C 2,C 1,H 0) 1.36 0.000034 -3.09 -1.73 75. D(C 4,C 2,C 1,H 0) -178.20 0.000008 -2.59 -180.79 76. D(C 4,C 2,C 1,C 3) -4.87 -0.000092 0.26 -4.62 77. D(C 13,C 3,C 1,H 0) 178.55 -0.000003 2.61 181.16 78. D(C 9,C 3,C 1,C 2) -174.45 0.000065 0.26 -174.19 79. D(C 9,C 3,C 1,H 0) -1.13 -0.000036 3.10 1.98 80. D(C 13,C 3,C 1,C 2) 5.23 0.000098 -0.24 4.99 81. D(C 22,C 4,C 2,C 8) 177.64 0.000159 -1.26 176.38 82. D(C 22,C 4,C 2,C 1) -2.77 0.000185 -1.74 -4.51 83. D(C 5,C 4,C 2,C 1) 178.79 0.000111 -1.01 177.78 84. D(C 5,C 4,C 2,C 8) -0.79 0.000085 -0.53 -1.32 85. D(C 6,C 5,C 4,C 22) -177.55 -0.000111 1.07 -176.48 86. D(C 6,C 5,C 4,C 2) 0.90 -0.000039 0.34 1.24 87. D(H 14,C 5,C 4,C 2) -179.62 -0.000026 0.08 -179.54 88. D(H 14,C 5,C 4,C 22) 1.93 -0.000099 0.80 2.74 89. D(H 15,C 6,C 5,H 14) 0.13 -0.000027 0.22 0.35 90. D(H 15,C 6,C 5,C 4) 179.61 -0.000015 -0.05 179.56 91. D(C 7,C 6,C 5,H 14) -179.77 -0.000031 0.31 -179.46 92. D(C 7,C 6,C 5,C 4) -0.30 -0.000019 0.05 -0.25 93. D(H 16,C 7,C 6,H 15) 0.16 0.000045 -0.12 0.04 94. D(H 16,C 7,C 6,C 5) -179.94 0.000049 -0.21 -180.15 95. D(C 8,C 7,C 6,H 15) 179.72 0.000021 -0.14 179.58 96. D(C 8,C 7,C 6,C 5) -0.37 0.000025 -0.24 -0.61 97. D(C 2,C 8,C 7,H 16) -179.99 0.000002 0.01 -179.98 98. D(C 2,C 8,C 7,C 6) 0.44 0.000024 0.04 0.48 99. D(H 17,C 8,C 2,C 4) 179.92 -0.000061 0.20 180.12 100. D(H 17,C 8,C 2,C 1) 0.35 -0.000084 0.68 1.03 101. D(H 17,C 8,C 7,C 6) -179.34 0.000007 0.19 -179.15 102. D(C 7,C 8,C 2,C 4) 0.15 -0.000077 0.35 0.50 103. D(C 7,C 8,C 2,C 1) -179.43 -0.000101 0.84 -178.60 104. D(H 17,C 8,C 7,H 16) 0.23 -0.000015 0.16 0.39 105. D(H 20,C 9,C 3,C 13) -179.56 0.000064 -0.18 -179.73 106. D(H 20,C 9,C 3,C 1) 0.14 0.000095 -0.65 -0.52 107. D(C 10,C 9,C 3,C 13) 0.41 0.000085 -0.33 0.08 108. D(C 10,C 9,C 3,C 1) -179.89 0.000116 -0.81 -180.71 109. D(H 21,C 10,C 9,H 20) -0.23 0.000013 -0.14 -0.37 110. D(H 21,C 10,C 9,C 3) 179.81 -0.000009 0.01 179.82 111. D(C 11,C 10,C 9,H 20) 179.45 0.000003 -0.20 179.24 112. D(C 11,C 10,C 9,C 3) -0.52 -0.000019 -0.04 -0.56 113. D(H 18,C 11,C 10,H 21) -0.32 -0.000041 0.09 -0.23 114. D(H 18,C 11,C 10,C 9) -179.98 -0.000029 0.14 -179.84 115. D(C 12,C 11,C 10,H 21) 179.77 -0.000048 0.19 179.96 116. D(C 12,C 11,C 10,C 9) 0.10 -0.000037 0.24 0.35 117. D(H 19,C 12,C 11,H 18) 0.02 0.000033 -0.23 -0.21 118. D(H 19,C 12,C 11,C 10) 179.93 0.000041 -0.33 179.60 119. D(C 13,C 12,C 11,H 18) -179.50 0.000017 0.03 -179.47 120. D(C 13,C 12,C 11,C 10) 0.41 0.000025 -0.07 0.35 121. D(C 22,C 13,C 12,H 19) -1.72 0.000093 -0.78 -2.50 122. D(C 3,C 13,C 12,H 19) 179.97 0.000028 -0.06 179.91 123. D(C 3,C 13,C 12,C 11) -0.51 0.000045 -0.31 -0.83 124. D(C 22,C 13,C 3,C 9) -178.21 -0.000162 1.23 -176.98 125. D(C 22,C 13,C 3,C 1) 2.09 -0.000195 1.70 3.79 126. D(C 22,C 13,C 12,C 11) 177.80 0.000110 -1.03 176.76 127. D(C 12,C 13,C 3,C 9) 0.10 -0.000098 0.50 0.60 128. D(C 12,C 13,C 3,C 1) -179.60 -0.000130 0.98 -178.63 129. D(H 24,C 22,C 4,C 5) 64.29 -0.000447 2.71 67.00 130. D(H 24,C 22,C 4,C 2) -114.15 -0.000520 3.44 -110.71 131. D(H 23,C 22,C 4,C 5) -48.74 -0.000360 2.61 -46.13 132. D(H 23,C 22,C 4,C 2) 132.82 -0.000433 3.34 136.16 133. D(C 13,C 22,C 4,C 5) -172.22 -0.000229 2.33 -169.88 134. D(C 4,C 22,C 13,C 3) -9.00 0.000302 -3.04 -12.04 135. D(C 13,C 22,C 4,C 2) 9.34 -0.000302 3.06 12.41 136. D(H 24,C 22,C 13,C 12) -63.87 0.000436 -2.69 -66.55 137. D(H 24,C 22,C 13,C 3) 114.45 0.000500 -3.41 111.03 138. D(H 23,C 22,C 13,C 12) 49.28 0.000320 -2.57 46.71 139. D(H 23,C 22,C 13,C 3) -132.41 0.000383 -3.30 -135.70 140. D(C 4,C 22,C 13,C 12) 172.69 0.000239 -2.31 170.37 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.080232 -0.849956 -0.030416 C 0.022440 0.231827 -0.038279 C 1.312566 0.795720 -0.003825 C -1.140160 1.027539 -0.002360 C 1.486508 2.208778 -0.029528 C 2.752991 2.751136 0.050903 C 3.902017 1.964572 0.133336 C 3.748023 0.583077 0.138568 C 2.491756 0.014926 0.076869 C -2.442848 0.479855 0.084873 C -3.573148 1.270587 0.133898 C -3.470850 2.656736 0.110524 C -2.195811 3.216341 0.028744 C -1.050329 2.448209 -0.035772 H 2.854139 3.834687 0.036454 H 4.883273 2.420830 0.188206 H 4.619708 -0.061894 0.199130 H 2.394930 -1.067584 0.096419 H -4.351248 3.286795 0.151124 H -2.094249 4.299561 0.002492 H -2.547597 -0.601617 0.116971 H -4.548825 0.797591 0.197630 C 0.292325 3.113787 -0.196679 H 0.371418 3.950918 0.507981 H 0.340559 3.591731 -1.187375 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.151617 -1.606184 -0.057477 1 C 6.0000 0 12.011 0.042406 0.438089 -0.072338 2 C 6.0000 0 12.011 2.480391 1.503693 -0.007229 3 C 6.0000 0 12.011 -2.154591 1.941768 -0.004460 4 C 6.0000 0 12.011 2.809093 4.173986 -0.055800 5 C 6.0000 0 12.011 5.202398 5.198894 0.096192 6 C 6.0000 0 12.011 7.373744 3.712502 0.251969 7 C 6.0000 0 12.011 7.082737 1.101855 0.261855 8 C 6.0000 0 12.011 4.708737 0.028206 0.145262 9 C 6.0000 0 12.011 -4.616314 0.906794 0.160387 10 C 6.0000 0 12.011 -6.752271 2.401061 0.253031 11 C 6.0000 0 12.011 -6.558956 5.020503 0.208859 12 C 6.0000 0 12.011 -4.149481 6.078004 0.054317 13 C 6.0000 0 12.011 -1.984835 4.626445 -0.067599 14 H 1.0000 0 1.008 5.393542 7.246507 0.068888 15 H 1.0000 0 1.008 9.228048 4.574706 0.355658 16 H 1.0000 0 1.008 8.729982 -0.116962 0.376301 17 H 1.0000 0 1.008 4.525763 -2.017442 0.182206 18 H 1.0000 0 1.008 -8.222666 6.211141 0.285584 19 H 1.0000 0 1.008 -3.957556 8.124992 0.004709 20 H 1.0000 0 1.008 -4.814261 -1.136892 0.221043 21 H 1.0000 0 1.008 -8.596033 1.507228 0.373466 22 C 6.0000 0 12.011 0.552414 5.884205 -0.371669 23 H 1.0000 0 1.008 0.701877 7.466153 0.959945 24 H 1.0000 0 1.008 0.643564 6.787387 -2.243814 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086672833375 0.00000000 0.00000000 C 2 1 0 1.408399016536 119.00912936 0.00000000 C 2 1 3 1.409286613233 118.94376851 183.73148171 C 3 2 1 1.423956042418 120.58187393 179.22115305 C 5 3 2 1.380072038647 120.06834558 177.77780584 C 6 5 3 1.394898228835 122.53242624 1.24536920 C 7 6 5 1.390061141813 117.99399702 359.75428729 C 8 7 6 1.380147960741 120.65001298 359.38393576 C 4 2 1 1.415826051167 122.83303477 1.97985677 C 10 4 2 1.380303275078 122.27794007 179.28148133 C 11 10 4 1.390115058872 120.68887750 359.43715767 C 12 11 10 1.394837782844 117.92450889 0.35367542 C 13 12 11 1.380694173599 122.54245890 0.34281067 H 6 5 3 1.088357120340 118.40953681 180.45857856 H 7 6 5 1.083533563999 120.76575046 179.55911136 H 8 7 6 1.086042420580 120.09965493 179.84771256 H 9 8 7 1.087007972825 119.35582854 180.85598512 H 12 11 10 1.083384663000 121.29701267 180.16058847 H 13 12 11 1.088286618845 119.08138822 179.59603989 H 10 4 2 1.087007027623 118.38175825 359.47475892 H 11 10 4 1.086154988081 119.22224617 179.82343448 C 14 13 12 1.507184672123 119.89304044 176.74849785 H 23 14 13 1.097082276648 109.42774063 46.72259818 H 23 14 13 1.101015941523 109.07383794 293.44339042 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.053514052252 0.00000000 0.00000000 C 2 1 0 2.661488428536 119.00912936 0.00000000 C 2 1 3 2.663165743212 118.94376851 183.73148171 C 3 2 1 2.690886946913 120.58187393 179.22115305 C 5 3 2 2.607958198125 120.06834558 177.77780584 C 6 5 3 2.635975637189 122.53242624 1.24536920 C 7 6 5 2.626834867433 117.99399702 359.75428729 C 8 7 6 2.608101670090 120.65001298 359.38393576 C 4 2 1 2.675523489976 122.83303477 1.97985677 C 10 4 2 2.608395171651 122.27794007 179.28148133 C 11 10 4 2.626936755908 120.68887750 359.43715767 C 12 11 10 2.635861410822 117.92450889 0.35367542 C 13 12 11 2.609133862803 122.54245890 0.34281067 H 6 5 3 2.056696893345 118.40953681 180.45857856 H 7 6 5 2.047581692870 120.76575046 179.55911136 H 8 7 6 2.052322744718 120.09965493 179.84771256 H 9 8 7 2.054147374029 119.35582854 180.85598512 H 12 11 10 2.047300310761 121.29701267 180.16058847 H 13 12 11 2.056563664829 119.08138822 179.59603989 H 10 4 2 2.054145587855 118.38175825 359.47475892 H 11 10 4 2.052535466465 119.22224617 179.82343448 C 14 13 12 2.848166263556 119.89304044 176.74849785 H 23 14 13 2.073185049243 109.42774063 46.72259818 H 23 14 13 2.080618598559 109.07383794 293.44339042 ************************************************************ * 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 ... 6.060e-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 ... 0.029 sec Total time needed ... 0.068 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28887 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28887 Total number of batches ... 463 Average number of points per batch ... 62 Average number of grid points per atom ... 1155 Average number of shells per batch ... 131.95 (66.64%) Average number of basis functions per batch ... 349.47 (69.89%) Average number of large shells per batch ... 100.95 (76.51%) Average number of large basis fcns per batch ... 262.71 (75.17%) Maximum spatial batch extension ... 6.66, 14.11, 21.24 au Average spatial batch extension ... 0.29, 0.36, 0.53 au Time for grid setup = 0.128 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10664 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10664 Total number of batches ... 181 Average number of points per batch ... 58 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.33 (68.86%) Average number of basis functions per batch ... 363.17 (72.63%) Average number of large shells per batch ... 106.75 (78.30%) Average number of large basis fcns per batch ... 281.42 (77.49%) Maximum spatial batch extension ... 5.14, 12.53, 24.33 au Average spatial batch extension ... 0.35, 0.45, 0.76 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13410 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13410 Total number of batches ... 222 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 135.76 (68.56%) Average number of basis functions per batch ... 361.55 (72.31%) Average number of large shells per batch ... 105.83 (77.95%) Average number of large basis fcns per batch ... 278.03 (76.90%) Maximum spatial batch extension ... 5.12, 13.83, 19.59 au Average spatial batch extension ... 0.32, 0.45, 0.76 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25319 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25319 Total number of batches ... 407 Average number of points per batch ... 62 Average number of grid points per atom ... 1013 Average number of shells per batch ... 132.83 (67.08%) Average number of basis functions per batch ... 351.94 (70.39%) Average number of large shells per batch ... 101.85 (76.68%) Average number of large basis fcns per batch ... 265.27 (75.37%) Maximum spatial batch extension ... 6.85, 13.40, 20.32 au Average spatial batch extension ... 0.29, 0.37, 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 = 0.442 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 768 GEPOL Volume ... 1518.2655 GEPOL Surface-area ... 783.8499 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 -539.1982854454 0.000000000000 0.01241492 0.00008979 0.0041781 0.005061850 1 -539.1985522142 -0.000266768781 0.01224520 0.00010698 0.0037619 0.004567622 2 -539.1989865540 -0.000434339821 0.01666763 0.00016518 0.0030109 0.003657876 3 -539.1994840402 -0.000497486168 0.02349900 0.00023750 0.0018068 0.002196425 *** 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 -539.19976516 -0.0002811216 0.000030 0.000030 0.000237 0.000003 *** Restarting incremental Fock matrix formation *** 5 -539.19976533 -0.0000001689 0.000009 0.000040 0.000676 0.000004 6 -539.19976532 0.0000000077 0.000018 0.000029 0.000133 0.000001 7 -539.19976533 -0.0000000062 0.000003 0.000016 0.000048 0.000000 8 -539.19976533 0.0000000016 0.000004 0.000010 0.000045 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110546 ( 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 ... 110546 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4422 Average number of shells per batch ... 122.80 (62.02%) Average number of basis functions per batch ... 322.32 (64.46%) Average number of large shells per batch ... 92.03 (74.94%) Average number of large basis fcns per batch ... 236.31 (73.31%) Maximum spatial batch extension ... 6.13, 14.59, 22.52 au Average spatial batch extension ... 0.20, 0.23, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.002185319 Integrated number of electrons ... 95.999968520 Previous integrated no of electrons ... 96.025616543 Old exchange energy = -8.916743981 Eh New exchange energy = -8.916735361 Eh Exchange energy change after final integration = 0.000008619 Eh Total energy after final integration = -539.197571405 Eh Final COS-X integration done in = 10.024 sec Total Energy : -539.19757141 Eh -14672.31184 eV Last Energy change ... -1.6340e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 -539.197571405335 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000063932 -0.000063219 -0.000978703 2 C : 0.000078427 0.000642329 0.001730763 3 C : 0.000898421 -0.000414910 0.000124385 4 C : -0.000987514 -0.000209352 0.000114488 5 C : -0.000172569 -0.000033702 -0.000499686 6 C : -0.000189607 -0.000097735 -0.000579969 7 C : 0.000180035 -0.000350382 0.000157712 8 C : 0.000155134 0.000523394 -0.000048282 9 C : -0.000536818 -0.000296395 0.000165158 10 C : 0.000404783 -0.000308978 0.000135932 11 C : -0.000113323 0.000696400 -0.000062574 12 C : -0.000218379 -0.000190623 0.000177319 13 C : 0.000144426 -0.000040344 -0.000558431 14 C : 0.000317774 0.000004393 -0.000410953 15 H : 0.000041116 -0.000075142 -0.000047954 16 H : -0.000060360 -0.000054269 -0.000041680 17 H : -0.000169955 -0.000178449 0.000056564 18 H : 0.000044487 0.000065335 0.000091349 19 H : 0.000112394 0.000111854 -0.000053699 20 H : 0.000069954 0.000004694 -0.000034437 21 H : -0.000083629 0.000170902 0.000084972 22 H : 0.000099012 -0.000044071 0.000051982 23 C : -0.000058262 -0.000121774 -0.000624913 24 H : -0.000020666 -0.000264376 0.000676355 25 H : 0.000102888 0.000719473 0.000755770 Difference to translation invariance: : -0.0000261640 0.0001950553 0.0003814696 Norm of the cartesian gradient ... 0.0034171486 RMS gradient ... 0.0003945783 MAX gradient ... 0.0017307627 ------- TIMINGS ------- Total SCF gradient time ... 18.815 sec One electron gradient .... 0.217 sec ( 1.2%) Prescreening matrices .... 0.226 sec ( 1.2%) RI-J Coulomb gradient .... 1.771 sec ( 9.4%) COSX gradient .... 10.090 sec ( 53.6%) XC gradient .... 4.379 sec ( 23.3%) CPCM gradient .... 1.600 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.580 sec ( 8.4%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.197571405 Eh Current gradient norm .... 0.003417149 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 .... 0.888665283 Lowest eigenvalues of augmented Hessian: -0.000614100 0.001986075 0.017758485 0.019253114 0.019465200 Length of the computed step .... 0.516005808 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000614 iter: 1 x= -0.001301 g= 256.684874 f(x)= 0.176262 iter: 2 x= -0.001860 g= 108.294647 f(x)= 0.060595 iter: 3 x= -0.002094 g= 62.125689 f(x)= 0.014505 iter: 4 x= -0.002121 g= 50.642270 f(x)= 0.001401 iter: 5 x= -0.002122 g= 49.474936 f(x)= 0.000016 iter: 6 x= -0.002122 g= 49.461310 f(x)= 0.000000 iter: 7 x= -0.002122 g= 49.461308 f(x)= 0.000000 The output lambda is .... -0.002122 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0548109238 RMS(Int)= 0.7508381717 Iter 1: RMS(Cart)= 0.0016093219 RMS(Int)= 0.0007338827 Iter 2: RMS(Cart)= 0.0000833138 RMS(Int)= 0.0000494573 Iter 3: RMS(Cart)= 0.0000053020 RMS(Int)= 0.0000033901 Iter 4: RMS(Cart)= 0.0000003347 RMS(Int)= 0.0000002381 Iter 5: RMS(Cart)= 0.0000000228 RMS(Int)= 0.0000000170 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002564391 0.0000050000 NO RMS gradient 0.0001873228 0.0001000000 NO MAX gradient 0.0005179990 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.0930811719 0.0040000000 NO ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.31 Max(Dihed) 5.33 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0867 0.000069 -0.0001 1.0865 2. B(C 2,C 1) 1.4084 0.000131 0.0010 1.4094 3. B(C 3,C 1) 1.4093 0.000158 0.0013 1.4106 4. B(C 4,C 2) 1.4240 0.000015 -0.0014 1.4225 5. B(C 5,C 4) 1.3801 -0.000183 0.0007 1.3807 6. B(C 6,C 5) 1.3949 0.000100 -0.0010 1.3939 7. B(C 7,C 6) 1.3901 -0.000239 0.0001 1.3902 8. B(C 8,C 7) 1.3801 0.000136 -0.0001 1.3800 9. B(C 8,C 2) 1.4166 -0.000326 -0.0002 1.4164 10. B(C 9,C 3) 1.4158 -0.000303 -0.0002 1.4156 11. B(C 10,C 9) 1.3803 0.000193 -0.0002 1.3801 12. B(C 11,C 10) 1.3901 -0.000229 0.0001 1.3902 13. B(C 12,C 11) 1.3948 0.000087 -0.0010 1.3938 14. B(C 13,C 12) 1.3807 -0.000154 0.0007 1.3814 15. B(C 13,C 3) 1.4239 0.000005 -0.0013 1.4226 16. B(H 14,C 5) 1.0884 -0.000035 -0.0003 1.0880 17. B(H 15,C 6) 1.0835 -0.000060 0.0000 1.0836 18. B(H 16,C 7) 1.0860 -0.000044 -0.0002 1.0858 19. B(H 17,C 8) 1.0870 -0.000103 -0.0002 1.0868 20. B(H 18,C 11) 1.0834 -0.000058 0.0000 1.0834 21. B(H 19,C 12) 1.0883 -0.000039 -0.0003 1.0880 22. B(H 20,C 9) 1.0870 -0.000109 -0.0002 1.0868 23. B(H 21,C 10) 1.0862 -0.000043 -0.0002 1.0859 24. B(C 22,C 13) 1.5072 -0.000060 -0.0007 1.5065 25. B(C 22,C 4) 1.5077 0.000042 -0.0010 1.5066 26. B(H 23,C 22) 1.0971 0.000220 -0.0015 1.0955 27. B(H 24,C 22) 1.1010 -0.000358 0.0009 1.1019 28. A(H 0,C 1,C 2) 119.01 -0.000171 -0.11 118.89 29. A(H 0,C 1,C 3) 118.94 -0.000195 -0.14 118.80 30. A(C 2,C 1,C 3) 121.94 0.000403 -0.28 121.66 31. A(C 1,C 2,C 4) 120.58 -0.000357 0.05 120.63 32. A(C 4,C 2,C 8) 116.51 0.000209 0.08 116.59 33. A(C 1,C 2,C 8) 122.90 0.000148 -0.14 122.77 34. A(C 1,C 3,C 13) 120.71 -0.000359 0.06 120.77 35. A(C 1,C 3,C 9) 122.83 0.000174 -0.15 122.68 36. A(C 9,C 3,C 13) 116.45 0.000185 0.08 116.53 37. A(C 2,C 4,C 5) 120.07 -0.000120 0.02 120.08 38. A(C 5,C 4,C 22) 119.83 -0.000096 0.10 119.93 39. A(C 2,C 4,C 22) 120.06 0.000218 -0.14 119.92 40. A(C 4,C 5,C 6) 122.53 0.000034 -0.12 122.41 41. A(C 4,C 5,H 14) 118.41 -0.000013 0.07 118.48 42. A(C 6,C 5,H 14) 119.05 -0.000021 0.05 119.10 43. A(C 5,C 6,C 7) 117.99 -0.000048 0.14 118.14 44. A(C 7,C 6,H 15) 121.24 0.000075 -0.08 121.16 45. A(C 5,C 6,H 15) 120.77 -0.000027 -0.06 120.71 46. A(C 6,C 7,H 16) 120.10 0.000124 -0.04 120.06 47. A(C 6,C 7,C 8) 120.65 0.000099 -0.08 120.57 48. A(C 8,C 7,H 16) 119.25 -0.000223 0.12 119.37 49. A(C 7,C 8,H 17) 119.36 -0.000005 0.02 119.38 50. A(C 2,C 8,H 17) 118.41 0.000177 0.02 118.43 51. A(C 2,C 8,C 7) 122.23 -0.000172 -0.05 122.18 52. A(C 3,C 9,C 10) 122.28 -0.000157 -0.05 122.23 53. A(C 10,C 9,H 20) 119.34 0.000020 0.01 119.35 54. A(C 3,C 9,H 20) 118.38 0.000137 0.04 118.42 55. A(C 9,C 10,C 11) 120.69 0.000090 -0.07 120.62 56. A(C 11,C 10,H 21) 120.09 0.000131 -0.05 120.04 57. A(C 9,C 10,H 21) 119.22 -0.000221 0.12 119.34 58. A(C 10,C 11,C 12) 117.92 -0.000060 0.15 118.07 59. A(C 12,C 11,H 18) 120.78 -0.000044 -0.05 120.73 60. A(C 10,C 11,H 18) 121.30 0.000105 -0.10 121.20 61. A(C 13,C 12,H 19) 118.37 -0.000060 0.10 118.47 62. A(C 11,C 12,H 19) 119.08 0.000006 0.03 119.11 63. A(C 11,C 12,C 13) 122.54 0.000054 -0.13 122.41 64. A(C 12,C 13,C 22) 119.89 -0.000127 0.11 120.01 65. A(C 3,C 13,C 22) 119.95 0.000239 -0.16 119.79 66. A(C 3,C 13,C 12) 120.11 -0.000111 0.02 120.13 67. A(H 23,C 22,H 24) 104.10 -0.000108 0.16 104.26 68. A(C 13,C 22,H 24) 109.07 0.000093 -0.22 108.85 69. A(C 4,C 22,H 24) 109.00 0.000088 -0.20 108.80 70. A(C 13,C 22,H 23) 109.43 -0.000032 0.31 109.73 71. A(C 4,C 22,H 23) 109.25 0.000013 0.25 109.50 72. A(C 4,C 22,C 13) 115.38 -0.000059 -0.25 115.13 73. D(C 8,C 2,C 1,C 3) 174.42 0.000151 -0.95 173.47 74. D(C 8,C 2,C 1,H 0) -1.73 -0.000474 -1.98 -3.71 75. D(C 4,C 2,C 1,H 0) 179.22 -0.000454 -1.44 177.78 76. D(C 4,C 2,C 1,C 3) -4.63 0.000171 -0.41 -5.04 77. D(C 13,C 3,C 1,H 0) -178.85 0.000437 1.53 -177.32 78. D(C 9,C 3,C 1,C 2) -174.17 -0.000172 1.04 -173.13 79. D(C 9,C 3,C 1,H 0) 1.98 0.000454 2.07 4.05 80. D(C 13,C 3,C 1,C 2) 5.00 -0.000189 0.50 5.50 81. D(C 22,C 4,C 2,C 8) 176.38 0.000120 -1.80 174.57 82. D(C 22,C 4,C 2,C 1) -4.52 0.000101 -2.31 -6.83 83. D(C 5,C 4,C 2,C 1) 177.78 0.000048 -1.28 176.50 84. D(C 5,C 4,C 2,C 8) -1.33 0.000067 -0.77 -2.10 85. D(C 6,C 5,C 4,C 22) -176.46 -0.000113 1.55 -174.92 86. D(C 6,C 5,C 4,C 2) 1.25 -0.000053 0.52 1.77 87. D(H 14,C 5,C 4,C 2) -179.54 -0.000034 0.16 -179.38 88. D(H 14,C 5,C 4,C 22) 2.75 -0.000094 1.18 3.93 89. D(H 15,C 6,C 5,H 14) 0.35 -0.000020 0.29 0.64 90. D(H 15,C 6,C 5,C 4) 179.56 -0.000000 -0.07 179.48 91. D(C 7,C 6,C 5,H 14) -179.45 -0.000012 0.40 -179.05 92. D(C 7,C 6,C 5,C 4) -0.25 0.000007 0.03 -0.21 93. D(H 16,C 7,C 6,H 15) 0.04 0.000038 -0.19 -0.15 94. D(H 16,C 7,C 6,C 5) 179.85 0.000031 -0.30 179.55 95. D(C 8,C 7,C 6,H 15) 179.58 0.000024 -0.20 179.38 96. D(C 8,C 7,C 6,C 5) -0.62 0.000016 -0.31 -0.92 97. D(C 2,C 8,C 7,H 16) -179.98 -0.000010 0.01 -179.97 98. D(C 2,C 8,C 7,C 6) 0.48 0.000003 0.02 0.50 99. D(H 17,C 8,C 2,C 4) -179.88 -0.000057 0.35 -179.53 100. D(H 17,C 8,C 2,C 1) 1.04 -0.000033 0.87 1.91 101. D(H 17,C 8,C 7,C 6) -179.14 0.000017 0.19 -178.96 102. D(C 7,C 8,C 2,C 4) 0.50 -0.000043 0.51 1.01 103. D(C 7,C 8,C 2,C 1) -178.59 -0.000019 1.03 -177.55 104. D(H 17,C 8,C 7,H 16) 0.40 0.000004 0.18 0.57 105. D(H 20,C 9,C 3,C 13) -179.73 0.000048 -0.30 -180.03 106. D(H 20,C 9,C 3,C 1) -0.53 0.000028 -0.82 -1.34 107. D(C 10,C 9,C 3,C 13) 0.08 0.000035 -0.46 -0.39 108. D(C 10,C 9,C 3,C 1) 179.28 0.000014 -0.98 178.30 109. D(H 21,C 10,C 9,H 20) -0.37 -0.000008 -0.15 -0.52 110. D(H 21,C 10,C 9,C 3) 179.82 0.000006 0.02 179.84 111. D(C 11,C 10,C 9,H 20) 179.24 -0.000022 -0.17 179.07 112. D(C 11,C 10,C 9,C 3) -0.56 -0.000008 -0.01 -0.57 113. D(H 18,C 11,C 10,H 21) -0.23 -0.000042 0.18 -0.05 114. D(H 18,C 11,C 10,C 9) -179.84 -0.000027 0.20 -179.63 115. D(C 12,C 11,C 10,H 21) 179.96 -0.000021 0.24 180.21 116. D(C 12,C 11,C 10,C 9) 0.35 -0.000005 0.27 0.62 117. D(H 19,C 12,C 11,H 18) -0.21 0.000023 -0.31 -0.52 118. D(H 19,C 12,C 11,C 10) 179.60 0.000002 -0.37 179.22 119. D(C 13,C 12,C 11,H 18) -179.47 0.000012 0.02 -179.44 120. D(C 13,C 12,C 11,C 10) 0.34 -0.000009 -0.04 0.30 121. D(C 22,C 13,C 12,H 19) -2.51 0.000066 -1.06 -3.57 122. D(C 3,C 13,C 12,H 19) 179.91 0.000028 -0.12 179.79 123. D(C 3,C 13,C 12,C 11) -0.83 0.000039 -0.45 -1.28 124. D(C 22,C 13,C 3,C 9) -176.98 -0.000079 1.62 -175.36 125. D(C 22,C 13,C 3,C 1) 3.80 -0.000064 2.12 5.93 126. D(C 22,C 13,C 12,C 11) 176.75 0.000077 -1.39 175.36 127. D(C 12,C 13,C 3,C 9) 0.60 -0.000050 0.68 1.28 128. D(C 12,C 13,C 3,C 1) -178.62 -0.000034 1.19 -177.43 129. D(H 24,C 22,C 4,C 5) 67.01 -0.000466 4.31 71.32 130. D(H 24,C 22,C 4,C 2) -110.70 -0.000518 5.33 -105.37 131. D(H 23,C 22,C 4,C 5) -46.14 -0.000392 4.09 -42.05 132. D(H 23,C 22,C 4,C 2) 136.15 -0.000444 5.12 141.27 133. D(C 13,C 22,C 4,C 5) -169.90 -0.000316 3.67 -166.22 134. D(C 4,C 22,C 13,C 3) -12.03 0.000351 -4.60 -16.63 135. D(C 13,C 22,C 4,C 2) 12.39 -0.000368 4.70 17.09 136. D(H 24,C 22,C 13,C 12) -66.56 0.000469 -4.29 -70.84 137. D(H 24,C 22,C 13,C 3) 111.03 0.000499 -5.22 105.80 138. D(H 23,C 22,C 13,C 12) 46.72 0.000374 -4.05 42.67 139. D(H 23,C 22,C 13,C 3) -135.69 0.000404 -4.99 -140.68 140. D(C 4,C 22,C 13,C 12) 170.39 0.000321 -3.66 166.72 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.080468 -0.850739 -0.090283 C 0.022471 0.230643 -0.066270 C 1.312513 0.796620 -0.022249 C -1.139799 1.028640 -0.020529 C 1.483079 2.208646 -0.037203 C 2.745817 2.754716 0.079338 C 3.892957 1.968939 0.178024 C 3.744347 0.586674 0.161477 C 2.490998 0.016391 0.069291 C -2.441313 0.481131 0.079661 C -3.568638 1.273478 0.158393 C -3.461668 2.659698 0.153571 C -2.188898 3.219119 0.053850 C -1.047238 2.447843 -0.045115 H 2.845159 3.838206 0.074954 H 4.871694 2.426565 0.260124 H 4.617625 -0.055050 0.229077 H 2.395898 -1.066208 0.075170 H -4.339879 3.290567 0.220843 H -2.086485 4.302123 0.035560 H -2.547519 -0.600250 0.100479 H -4.545039 0.803832 0.231355 C 0.291941 3.104993 -0.255615 H 0.375977 3.988965 0.386057 H 0.333825 3.508607 -1.280075 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.152063 -1.607663 -0.170610 1 C 6.0000 0 12.011 0.042465 0.435853 -0.125232 2 C 6.0000 0 12.011 2.480289 1.505394 -0.042044 3 C 6.0000 0 12.011 -2.153908 1.943848 -0.038795 4 C 6.0000 0 12.011 2.802614 4.173737 -0.070303 5 C 6.0000 0 12.011 5.188842 5.205659 0.149927 6 C 6.0000 0 12.011 7.356623 3.720755 0.336417 7 C 6.0000 0 12.011 7.075790 1.108654 0.305148 8 C 6.0000 0 12.011 4.707304 0.030974 0.130942 9 C 6.0000 0 12.011 -4.613413 0.909206 0.150537 10 C 6.0000 0 12.011 -6.743749 2.406524 0.299320 11 C 6.0000 0 12.011 -6.541605 5.026101 0.290208 12 C 6.0000 0 12.011 -4.136418 6.083253 0.101761 13 C 6.0000 0 12.011 -1.978993 4.625752 -0.085255 14 H 1.0000 0 1.008 5.376571 7.253159 0.141642 15 H 1.0000 0 1.008 9.206168 4.585543 0.491563 16 H 1.0000 0 1.008 8.726047 -0.104029 0.432893 17 H 1.0000 0 1.008 4.527592 -2.014842 0.142050 18 H 1.0000 0 1.008 -8.201183 6.218270 0.417333 19 H 1.0000 0 1.008 -3.942885 8.129835 0.067199 20 H 1.0000 0 1.008 -4.814113 -1.134309 0.189879 21 H 1.0000 0 1.008 -8.588880 1.519022 0.437198 22 C 6.0000 0 12.011 0.551689 5.867586 -0.483043 23 H 1.0000 0 1.008 0.710494 7.538052 0.729542 24 H 1.0000 0 1.008 0.630837 6.630307 -2.418991 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086535782332 0.00000000 0.00000000 C 2 1 0 1.409423352896 119.14805462 0.00000000 C 2 1 3 1.410589807307 119.05759504 182.76563989 C 3 2 1 1.422369436825 120.53586597 177.79176620 C 5 3 2 1.380680887818 120.09381554 176.48409579 C 6 5 3 1.393956840070 122.38913777 1.77153698 C 7 6 5 1.390328569902 118.13999605 359.78786080 C 8 7 6 1.380074201659 120.57718943 359.07482522 C 4 2 1 1.415535891967 122.75676117 4.04769145 C 10 4 2 1.380171805379 122.20796765 178.28734691 C 11 10 4 1.390349720591 120.62035340 359.43002267 C 12 11 10 1.393858096917 118.07694909 0.62593726 C 13 12 11 1.381321651888 122.39326624 0.30026377 H 6 5 3 1.088043952754 118.49068720 180.61461613 H 7 6 5 1.083553409630 120.70535254 179.48408954 H 8 7 6 1.085815400252 120.05766324 179.54957747 H 9 8 7 1.086784090901 119.38953849 181.04493607 H 12 11 10 1.083408964470 121.19748184 180.36470824 H 13 12 11 1.087989546658 119.12155393 179.21734155 H 10 4 2 1.086783840718 118.42916302 358.64934573 H 11 10 4 1.085932748875 119.33815370 179.84455888 C 14 13 12 1.506505006434 120.07603942 175.34796429 H 23 14 13 1.095542317152 109.77431177 42.68160712 H 23 14 13 1.101896667777 108.87326255 289.14953209 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.053255063313 0.00000000 0.00000000 C 2 1 0 2.663424143726 119.14805462 0.00000000 C 2 1 3 2.665628423110 119.05759504 182.76563989 C 3 2 1 2.687888696859 120.53586597 177.79176620 C 5 3 2 2.609108756316 120.09381554 176.48409579 C 6 5 3 2.634196670238 122.38913777 1.77153698 C 7 6 5 2.627340233281 118.13999605 359.78786080 C 8 7 6 2.607962285626 120.57718943 359.07482522 C 4 2 1 2.674975168554 122.75676117 4.04769145 C 10 4 2 2.608146729926 122.20796765 178.28734691 C 11 10 4 2.627380202290 120.62035340 359.43002267 C 12 11 10 2.634010072722 118.07694909 0.62593726 C 13 12 11 2.610319624925 122.39326624 0.30026377 H 6 5 3 2.056105092374 118.49068720 180.61461613 H 7 6 5 2.047619195677 120.70535254 179.48408954 H 8 7 6 2.051893738470 120.05766324 179.54957747 H 9 8 7 2.053724298506 119.38953849 181.04493607 H 12 11 10 2.047346233884 121.19748184 180.36470824 H 13 12 11 2.056002279754 119.12155393 179.21734155 H 10 4 2 2.053723825728 118.42916302 358.64934573 H 11 10 4 2.052115495230 119.33815370 179.84455888 C 14 13 12 2.846881881541 120.07603942 175.34796429 H 23 14 13 2.070274947538 109.77431177 42.68160712 H 23 14 13 2.082282929979 108.87326255 289.14953209 ************************************************************ * 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 ... 6.112e-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 ... 0.031 sec Total time needed ... 0.071 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28891 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28891 Total number of batches ... 466 Average number of points per batch ... 61 Average number of grid points per atom ... 1156 Average number of shells per batch ... 132.50 (66.92%) Average number of basis functions per batch ... 351.70 (70.34%) Average number of large shells per batch ... 101.50 (76.60%) Average number of large basis fcns per batch ... 264.07 (75.08%) Maximum spatial batch extension ... 7.08, 14.02, 21.24 au Average spatial batch extension ... 0.29, 0.36, 0.53 au Time for grid setup = 0.141 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10673 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10673 Total number of batches ... 181 Average number of points per batch ... 58 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.00 (68.69%) Average number of basis functions per batch ... 362.17 (72.43%) Average number of large shells per batch ... 106.12 (78.03%) Average number of large basis fcns per batch ... 279.79 (77.25%) Maximum spatial batch extension ... 5.14, 12.52, 24.50 au Average spatial batch extension ... 0.35, 0.46, 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 ... 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13415 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13415 Total number of batches ... 222 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 135.79 (68.58%) Average number of basis functions per batch ... 361.17 (72.23%) Average number of large shells per batch ... 105.69 (77.83%) Average number of large basis fcns per batch ... 277.76 (76.90%) Maximum spatial batch extension ... 6.63, 13.84, 19.59 au Average spatial batch extension ... 0.33, 0.44, 0.69 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25327 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25327 Total number of batches ... 405 Average number of points per batch ... 62 Average number of grid points per atom ... 1013 Average number of shells per batch ... 133.08 (67.21%) Average number of basis functions per batch ... 353.38 (70.68%) Average number of large shells per batch ... 102.62 (77.11%) Average number of large basis fcns per batch ... 268.00 (75.84%) Maximum spatial batch extension ... 6.84, 13.40, 20.30 au Average spatial batch extension ... 0.29, 0.37, 0.53 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 = 0.458 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 759 GEPOL Volume ... 1516.8797 GEPOL Surface-area ... 783.9771 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 -539.1962978857 0.000000000000 0.01534300 0.00010144 0.0045443 0.007658728 1 -539.1969327998 -0.000634914110 0.00585795 0.00007193 0.0040863 0.006910545 2 -539.1979661858 -0.001033386032 0.01050842 0.00011929 0.0032732 0.005535737 3 -539.1991516655 -0.001185479676 0.01670695 0.00018798 0.0019645 0.003324904 *** 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 -539.19982198 -0.0006703167 0.000055 0.000055 0.000928 0.000008 *** Restarting incremental Fock matrix formation *** 5 -539.19982234 -0.0000003615 0.000018 0.000081 0.002299 0.000015 6 -539.19982231 0.0000000297 0.000036 0.000059 0.000360 0.000002 7 -539.19982236 -0.0000000501 0.000005 0.000028 0.000161 0.000001 8 -539.19982235 0.0000000114 0.000007 0.000015 0.000155 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110547 ( 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 ... 110547 Total number of batches ... 1740 Average number of points per batch ... 63 Average number of grid points per atom ... 4422 Average number of shells per batch ... 122.96 (62.10%) Average number of basis functions per batch ... 323.12 (64.62%) Average number of large shells per batch ... 92.16 (74.95%) Average number of large basis fcns per batch ... 236.51 (73.20%) Maximum spatial batch extension ... 7.62, 14.44, 22.43 au Average spatial batch extension ... 0.21, 0.23, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001827693 Integrated number of electrons ... 96.000007029 Previous integrated no of electrons ... 96.023555597 Old exchange energy = -8.917032245 Eh New exchange energy = -8.917007688 Eh Exchange energy change after final integration = 0.000024557 Eh Total energy after final integration = -539.197970117 Eh Final COS-X integration done in = 10.070 sec Total Energy : -539.19797012 Eh -14672.32269 eV Last Energy change ... -1.4091e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.197970116950 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000071074 -0.000034343 -0.001654205 2 C : 0.000088422 -0.000758264 0.003820558 3 C : 0.001771241 0.001289908 -0.000470741 4 C : -0.001718028 0.001611959 -0.000462203 5 C : -0.000650320 -0.001694785 -0.000496156 6 C : 0.000552177 0.000266385 -0.000521908 7 C : -0.000809705 -0.000311721 0.000046684 8 C : 0.000480710 0.000250919 0.000102288 9 C : -0.000862026 -0.000365099 0.000043942 10 C : 0.000848549 -0.000425378 -0.000007410 11 C : -0.000507520 0.000466477 0.000094784 12 C : 0.000801109 -0.000365943 0.000103935 13 C : -0.000646984 0.000479125 -0.000497646 14 C : 0.000483129 -0.001685347 -0.000358490 15 H : 0.000099337 -0.000207981 -0.000054018 16 H : -0.000110429 -0.000061986 -0.000028555 17 H : -0.000195782 -0.000020767 0.000021222 18 H : 0.000072532 0.000198149 0.000052116 19 H : 0.000153971 0.000079844 -0.000011327 20 H : -0.000024743 -0.000129867 -0.000035126 21 H : -0.000106393 0.000307810 0.000033412 22 H : 0.000144972 0.000099712 0.000030599 23 C : -0.000111707 0.000666111 -0.000733896 24 H : 0.000128741 -0.000361443 0.000432171 25 H : 0.000061087 0.000762461 0.000850527 Difference to translation invariance: : -0.0001287336 0.0000559377 0.0003005551 Norm of the cartesian gradient ... 0.0066400547 RMS gradient ... 0.0007667275 MAX gradient ... 0.0038205585 ------- TIMINGS ------- Total SCF gradient time ... 18.892 sec One electron gradient .... 0.217 sec ( 1.1%) Prescreening matrices .... 0.209 sec ( 1.1%) RI-J Coulomb gradient .... 1.809 sec ( 9.6%) COSX gradient .... 10.210 sec ( 54.0%) XC gradient .... 4.316 sec ( 22.8%) CPCM gradient .... 1.593 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.573 sec ( 8.3%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.197970117 Eh Current gradient norm .... 0.006640055 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 .... 0.804682124 Lowest eigenvalues of augmented Hessian: -0.000979096 0.001447508 0.017768327 0.018832661 0.019449932 Length of the computed step .... 0.737814186 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000979 iter: 1 x= -0.001643 g= 684.467572 f(x)= 0.454370 iter: 2 x= -0.002404 g= 238.987754 f(x)= 0.181770 iter: 3 x= -0.003037 g= 99.673607 f(x)= 0.063150 iter: 4 x= -0.003313 g= 56.238856 f(x)= 0.015504 iter: 5 x= -0.003348 g= 45.215267 f(x)= 0.001593 iter: 6 x= -0.003348 g= 44.021305 f(x)= 0.000021 iter: 7 x= -0.003348 g= 44.005310 f(x)= 0.000000 iter: 8 x= -0.003348 g= 44.005307 f(x)= 0.000000 The output lambda is .... -0.003348 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0567278744 RMS(Int)= 0.0252563127 Iter 1: RMS(Cart)= 0.0016438353 RMS(Int)= 0.0007547198 Iter 2: RMS(Cart)= 0.0000841026 RMS(Int)= 0.0000509384 Iter 3: RMS(Cart)= 0.0000054704 RMS(Int)= 0.0000035745 Iter 4: RMS(Cart)= 0.0000003505 RMS(Int)= 0.0000002538 Iter 5: RMS(Cart)= 0.0000000244 RMS(Int)= 0.0000000185 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003987116 0.0000050000 NO RMS gradient 0.0003009897 0.0001000000 NO MAX gradient 0.0009726171 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.0965764986 0.0040000000 NO ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.38 Max(Dihed) 5.53 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) 1.0865 0.000079 -0.0002 1.0863 2. B(C 2,C 1) 1.4094 0.000602 0.0009 1.4104 3. B(C 3,C 1) 1.4106 0.000779 0.0011 1.4116 4. B(C 4,C 2) 1.4224 -0.000973 -0.0014 1.4210 5. B(C 5,C 4) 1.3807 0.000050 0.0007 1.3814 6. B(C 6,C 5) 1.3940 -0.000533 -0.0010 1.3930 7. B(C 7,C 6) 1.3903 -0.000357 0.0006 1.3909 8. B(C 8,C 7) 1.3801 0.000027 -0.0003 1.3798 9. B(C 8,C 2) 1.4163 -0.000529 0.0001 1.4164 10. B(C 9,C 3) 1.4155 -0.000612 0.0001 1.4157 11. B(C 10,C 9) 1.3802 0.000099 -0.0004 1.3798 12. B(C 11,C 10) 1.3903 -0.000350 0.0005 1.3909 13. B(C 12,C 11) 1.3939 -0.000587 -0.0010 1.3929 14. B(C 13,C 12) 1.3813 0.000137 0.0007 1.3820 15. B(C 13,C 3) 1.4224 -0.000913 -0.0013 1.4211 16. B(H 14,C 5) 1.0880 -0.000161 -0.0002 1.0878 17. B(H 15,C 6) 1.0836 -0.000104 0.0001 1.0836 18. B(H 16,C 7) 1.0858 -0.000158 -0.0002 1.0857 19. B(H 17,C 8) 1.0868 -0.000240 -0.0000 1.0868 20. B(H 18,C 11) 1.0834 -0.000106 0.0001 1.0835 21. B(H 19,C 12) 1.0880 -0.000172 -0.0002 1.0878 22. B(H 20,C 9) 1.0868 -0.000255 -0.0000 1.0868 23. B(H 21,C 10) 1.0859 -0.000157 -0.0002 1.0858 24. B(C 22,C 13) 1.5065 0.000116 -0.0009 1.5056 25. B(C 22,C 4) 1.5066 0.000191 -0.0014 1.5053 26. B(H 23,C 22) 1.0955 -0.000028 -0.0016 1.0939 27. B(H 24,C 22) 1.1019 -0.000509 0.0014 1.1033 28. A(H 0,C 1,C 2) 119.15 0.000059 -0.02 119.13 29. A(H 0,C 1,C 3) 119.06 0.000013 -0.04 119.02 30. A(C 2,C 1,C 3) 121.73 -0.000022 -0.36 121.38 31. A(C 1,C 2,C 4) 120.54 -0.000243 0.04 120.57 32. A(C 4,C 2,C 8) 116.60 0.000482 0.03 116.63 33. A(C 1,C 2,C 8) 122.85 -0.000240 -0.08 122.77 34. A(C 1,C 3,C 13) 120.68 -0.000224 0.05 120.73 35. A(C 1,C 3,C 9) 122.76 -0.000237 -0.09 122.66 36. A(C 9,C 3,C 13) 116.55 0.000459 0.03 116.58 37. A(C 2,C 4,C 5) 120.09 -0.000132 0.06 120.15 38. A(C 5,C 4,C 22) 120.00 -0.000393 0.22 120.22 39. A(C 2,C 4,C 22) 119.82 0.000528 -0.32 119.50 40. A(C 4,C 5,C 6) 122.39 -0.000194 -0.14 122.25 41. A(C 4,C 5,H 14) 118.49 0.000181 0.07 118.56 42. A(C 6,C 5,H 14) 119.11 0.000013 0.06 119.17 43. A(C 5,C 6,C 7) 118.14 0.000302 0.13 118.27 44. A(C 7,C 6,H 15) 121.15 -0.000093 -0.09 121.06 45. A(C 5,C 6,H 15) 120.71 -0.000209 -0.04 120.67 46. A(C 6,C 7,H 16) 120.06 0.000163 -0.07 119.98 47. A(C 6,C 7,C 8) 120.58 -0.000202 -0.08 120.50 48. A(C 8,C 7,H 16) 119.36 0.000040 0.15 119.52 49. A(C 7,C 8,H 17) 119.39 0.000023 0.04 119.43 50. A(C 2,C 8,H 17) 118.44 0.000232 -0.02 118.42 51. A(C 2,C 8,C 7) 122.16 -0.000256 -0.02 122.14 52. A(C 3,C 9,C 10) 122.21 -0.000232 -0.03 122.18 53. A(C 10,C 9,H 20) 119.36 0.000022 0.03 119.39 54. A(C 3,C 9,H 20) 118.43 0.000209 -0.00 118.43 55. A(C 9,C 10,C 11) 120.62 -0.000206 -0.07 120.55 56. A(C 11,C 10,H 21) 120.04 0.000155 -0.08 119.96 57. A(C 9,C 10,H 21) 119.34 0.000051 0.15 119.49 58. A(C 10,C 11,C 12) 118.08 0.000310 0.13 118.21 59. A(C 12,C 11,H 18) 120.73 -0.000240 -0.02 120.70 60. A(C 10,C 11,H 18) 121.20 -0.000070 -0.11 121.09 61. A(C 13,C 12,H 19) 118.48 0.000146 0.10 118.58 62. A(C 11,C 12,H 19) 119.12 0.000061 0.04 119.16 63. A(C 11,C 12,C 13) 122.39 -0.000207 -0.15 122.25 64. A(C 12,C 13,C 22) 120.08 -0.000334 0.22 120.30 65. A(C 3,C 13,C 22) 119.70 0.000460 -0.33 119.37 66. A(C 3,C 13,C 12) 120.14 -0.000125 0.06 120.20 67. A(H 23,C 22,H 24) 104.25 -0.000205 0.23 104.47 68. A(C 13,C 22,H 24) 108.87 0.000142 -0.24 108.63 69. A(C 4,C 22,H 24) 108.82 0.000192 -0.23 108.59 70. A(C 13,C 22,H 23) 109.77 0.000222 0.33 110.11 71. A(C 4,C 22,H 23) 109.54 0.000018 0.34 109.88 72. A(C 4,C 22,C 13) 115.02 -0.000355 -0.38 114.65 73. D(C 8,C 2,C 1,C 3) 173.45 0.000381 -1.49 171.96 74. D(C 8,C 2,C 1,H 0) -3.71 -0.000808 0.26 -3.45 75. D(C 4,C 2,C 1,H 0) 177.79 -0.000751 0.57 178.36 76. D(C 4,C 2,C 1,C 3) -5.05 0.000439 -1.18 -6.23 77. D(C 13,C 3,C 1,H 0) -177.33 0.000699 -0.42 -177.75 78. D(C 9,C 3,C 1,C 2) -173.11 -0.000421 1.67 -171.44 79. D(C 9,C 3,C 1,H 0) 4.05 0.000769 -0.07 3.98 80. D(C 13,C 3,C 1,C 2) 5.51 -0.000490 1.33 6.84 81. D(C 22,C 4,C 2,C 8) 174.57 0.000051 -1.72 172.86 82. D(C 22,C 4,C 2,C 1) -6.84 -0.000013 -2.02 -8.85 83. D(C 5,C 4,C 2,C 1) 176.48 -0.000054 -0.98 175.50 84. D(C 5,C 4,C 2,C 8) -2.11 0.000010 -0.68 -2.79 85. D(C 6,C 5,C 4,C 22) -174.90 -0.000123 1.54 -173.36 86. D(C 6,C 5,C 4,C 2) 1.77 -0.000051 0.50 2.27 87. D(H 14,C 5,C 4,C 2) -179.39 -0.000013 0.13 -179.25 88. D(H 14,C 5,C 4,C 22) 3.94 -0.000084 1.18 5.12 89. D(H 15,C 6,C 5,H 14) 0.65 -0.000010 0.27 0.92 90. D(H 15,C 6,C 5,C 4) 179.48 0.000030 -0.10 179.39 91. D(C 7,C 6,C 5,H 14) -179.05 -0.000001 0.35 -178.70 92. D(C 7,C 6,C 5,C 4) -0.21 0.000040 -0.01 -0.23 93. D(H 16,C 7,C 6,H 15) -0.15 0.000017 -0.20 -0.34 94. D(H 16,C 7,C 6,C 5) 179.55 0.000007 -0.28 179.27 95. D(C 8,C 7,C 6,H 15) 179.38 0.000015 -0.17 179.21 96. D(C 8,C 7,C 6,C 5) -0.93 0.000005 -0.25 -1.18 97. D(C 2,C 8,C 7,H 16) -179.97 -0.000037 0.06 -179.91 98. D(C 2,C 8,C 7,C 6) 0.50 -0.000036 0.03 0.53 99. D(H 17,C 8,C 2,C 4) -179.53 -0.000028 0.38 -179.15 100. D(H 17,C 8,C 2,C 1) 1.92 0.000037 0.68 2.60 101. D(H 17,C 8,C 7,C 6) -178.96 0.000022 0.09 -178.87 102. D(C 7,C 8,C 2,C 4) 1.01 0.000031 0.43 1.44 103. D(C 7,C 8,C 2,C 1) -177.54 0.000096 0.74 -176.80 104. D(H 17,C 8,C 7,H 16) 0.57 0.000021 0.12 0.69 105. D(H 20,C 9,C 3,C 13) 179.97 -0.000001 -0.29 179.69 106. D(H 20,C 9,C 3,C 1) -1.35 -0.000076 -0.62 -1.97 107. D(C 10,C 9,C 3,C 13) -0.39 -0.000058 -0.36 -0.75 108. D(C 10,C 9,C 3,C 1) 178.29 -0.000133 -0.70 177.59 109. D(H 21,C 10,C 9,H 20) -0.52 -0.000024 -0.09 -0.61 110. D(H 21,C 10,C 9,C 3) 179.84 0.000033 -0.01 179.83 111. D(C 11,C 10,C 9,H 20) 179.06 -0.000035 -0.09 178.98 112. D(C 11,C 10,C 9,C 3) -0.57 0.000022 -0.01 -0.58 113. D(H 18,C 11,C 10,H 21) -0.05 -0.000022 0.20 0.14 114. D(H 18,C 11,C 10,C 9) -179.64 -0.000011 0.19 -179.45 115. D(C 12,C 11,C 10,H 21) -179.79 0.000018 0.19 -179.60 116. D(C 12,C 11,C 10,C 9) 0.63 0.000029 0.19 0.81 117. D(H 19,C 12,C 11,H 18) -0.52 0.000002 -0.27 -0.80 118. D(H 19,C 12,C 11,C 10) 179.22 -0.000037 -0.27 178.95 119. D(C 13,C 12,C 11,H 18) -179.44 -0.000009 0.03 -179.41 120. D(C 13,C 12,C 11,C 10) 0.30 -0.000049 0.03 0.33 121. D(C 22,C 13,C 12,H 19) -3.58 0.000034 -0.96 -4.53 122. D(C 3,C 13,C 12,H 19) 179.79 0.000004 -0.12 179.67 123. D(C 3,C 13,C 12,C 11) -1.28 0.000015 -0.42 -1.70 124. D(C 22,C 13,C 3,C 9) -175.36 0.000038 1.39 -173.97 125. D(C 22,C 13,C 3,C 1) 5.94 0.000112 1.72 7.65 126. D(C 22,C 13,C 12,C 11) 175.35 0.000044 -1.25 174.09 127. D(C 12,C 13,C 3,C 9) 1.29 0.000041 0.57 1.86 128. D(C 12,C 13,C 3,C 1) -177.42 0.000115 0.90 -176.52 129. D(H 24,C 22,C 4,C 5) 71.32 -0.000446 4.50 75.82 130. D(H 24,C 22,C 4,C 2) -105.36 -0.000496 5.53 -99.83 131. D(H 23,C 22,C 4,C 5) -42.06 -0.000316 4.17 -37.89 132. D(H 23,C 22,C 4,C 2) 141.26 -0.000366 5.21 146.47 133. D(C 13,C 22,C 4,C 5) -166.24 -0.000361 3.74 -162.50 134. D(C 4,C 22,C 13,C 3) -16.61 0.000378 -4.62 -21.23 135. D(C 13,C 22,C 4,C 2) 17.07 -0.000411 4.78 21.85 136. D(H 24,C 22,C 13,C 12) -70.85 0.000480 -4.55 -75.40 137. D(H 24,C 22,C 13,C 3) 105.80 0.000489 -5.37 100.42 138. D(H 23,C 22,C 13,C 12) 42.68 0.000431 -4.23 38.45 139. D(H 23,C 22,C 13,C 3) -140.67 0.000441 -5.06 -145.73 140. D(C 4,C 22,C 13,C 12) 166.74 0.000368 -3.80 162.95 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.080724 -0.851671 -0.133219 C 0.022423 0.229454 -0.108387 C 1.311573 0.797948 -0.045181 C -1.138553 1.029901 -0.043613 C 1.478658 2.208976 -0.046338 C 2.736204 2.759008 0.109265 C 3.881396 1.974310 0.224942 C 3.739119 0.591165 0.185412 C 2.489868 0.018942 0.059534 C -2.439126 0.483288 0.073310 C -3.562289 1.277001 0.184762 C -3.449922 2.663382 0.197904 C -2.179629 3.222277 0.078506 C -1.043294 2.447659 -0.057603 H 2.832747 3.842496 0.116748 H 4.856815 2.433024 0.336273 H 4.614398 -0.046662 0.261085 H 2.396903 -1.063778 0.049085 H -4.325235 3.294692 0.293972 H -2.075515 4.305023 0.069515 H -2.547128 -0.598065 0.081849 H -4.539526 0.811408 0.269350 C 0.291536 3.094198 -0.316354 H 0.379131 4.020449 0.258988 H 0.327527 3.419725 -1.369920 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.152546 -1.609425 -0.251747 1 C 6.0000 0 12.011 0.042373 0.433606 -0.204821 2 C 6.0000 0 12.011 2.478514 1.507904 -0.085380 3 C 6.0000 0 12.011 -2.151554 1.946230 -0.082416 4 C 6.0000 0 12.011 2.794259 4.174359 -0.087566 5 C 6.0000 0 12.011 5.170676 5.213769 0.206482 6 C 6.0000 0 12.011 7.334776 3.730906 0.425078 7 C 6.0000 0 12.011 7.065910 1.117141 0.350378 8 C 6.0000 0 12.011 4.705169 0.035796 0.112503 9 C 6.0000 0 12.011 -4.609281 0.913282 0.138536 10 C 6.0000 0 12.011 -6.731751 2.413183 0.349149 11 C 6.0000 0 12.011 -6.519407 5.033062 0.373985 12 C 6.0000 0 12.011 -4.118903 6.089221 0.148355 13 C 6.0000 0 12.011 -1.971541 4.625404 -0.108855 14 H 1.0000 0 1.008 5.353116 7.261264 0.220622 15 H 1.0000 0 1.008 9.178051 4.597749 0.635464 16 H 1.0000 0 1.008 8.719949 -0.088179 0.493379 17 H 1.0000 0 1.008 4.529490 -2.010248 0.092757 18 H 1.0000 0 1.008 -8.173510 6.226066 0.555527 19 H 1.0000 0 1.008 -3.922155 8.135314 0.131365 20 H 1.0000 0 1.008 -4.813374 -1.130178 0.154671 21 H 1.0000 0 1.008 -8.578461 1.533340 0.508999 22 C 6.0000 0 12.011 0.550924 5.847186 -0.597823 23 H 1.0000 0 1.008 0.716454 7.597547 0.489417 24 H 1.0000 0 1.008 0.618936 6.462343 -2.588773 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086318264231 0.00000000 0.00000000 C 2 1 0 1.410350361114 119.27326889 0.00000000 C 2 1 3 1.411657168816 119.16161316 184.49155788 C 3 2 1 1.420886097849 120.51344629 178.36860473 C 5 3 2 1.381365225079 120.15741672 175.49637393 C 6 5 3 1.393053102032 122.23874844 2.26648469 C 7 6 5 1.391005076034 118.27249166 359.77629438 C 8 7 6 1.379822803550 120.50155156 358.82310594 C 4 2 1 1.415607953495 122.71304868 3.97598452 C 10 4 2 1.379817577715 122.16796278 177.58518255 C 11 10 4 1.390988729040 120.55276848 359.42092522 C 12 11 10 1.392933230326 118.21406387 0.81310806 C 13 12 11 1.381961318917 122.23594872 0.32685361 H 6 5 3 1.087806196463 118.56588401 180.74483741 H 7 6 5 1.083630378915 120.66806086 179.38868103 H 8 7 6 1.085663331449 119.98258322 179.26793737 H 9 8 7 1.086754098210 119.43885873 181.13323031 H 12 11 10 1.083492371785 121.08499477 180.55352936 H 13 12 11 1.087777135063 119.16820754 178.94449410 H 10 4 2 1.086766088164 118.43498024 358.02716794 H 11 10 4 1.085782744044 119.48841879 179.83030297 C 5 3 2 1.505252207482 119.43362760 351.15008777 H 23 5 3 1.093907009024 109.90478581 146.45913625 H 23 5 3 1.103296771572 108.60764306 260.17736370 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.052844013673 0.00000000 0.00000000 C 2 1 0 2.665175935382 119.27326889 0.00000000 C 2 1 3 2.667645444049 119.16161316 184.49155788 C 3 2 1 2.685085592430 120.51344629 178.36860473 C 5 3 2 2.610401966321 120.15741672 175.49637393 C 6 5 3 2.632488852850 122.23874844 2.26648469 C 7 6 5 2.628618644599 118.27249166 359.77629438 C 8 7 6 2.607487212049 120.50155156 358.82310594 C 4 2 1 2.675111345105 122.71304868 3.97598452 C 10 4 2 2.607477336652 122.16796278 177.58518255 C 11 10 4 2.628587753257 120.55276848 359.42092522 C 12 11 10 2.632262328154 118.21406387 0.81310806 C 13 12 11 2.611528420426 122.23594872 0.32685361 H 6 5 3 2.055655798097 118.56588401 180.74483741 H 7 6 5 2.047764646547 120.66806086 179.38868103 H 8 7 6 2.051606370080 119.98258322 179.26793737 H 9 8 7 2.053667620533 119.43885873 181.13323031 H 12 11 10 2.047503850866 121.08499477 180.55352936 H 13 12 11 2.055600880011 119.16820754 178.94449410 H 10 4 2 2.053690278262 118.43498024 358.02716794 H 11 10 4 2.051832027180 119.48841879 179.83030297 C 5 3 2 2.844514434622 119.43362760 351.15008777 H 23 5 3 2.067184663033 109.90478581 146.45913625 H 23 5 3 2.084928742711 108.60764306 260.17736370 ************************************************************ * 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 ... 6.174e-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 ... 0.030 sec Total time needed ... 0.070 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28893 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28893 Total number of batches ... 465 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 132.82 (67.08%) Average number of basis functions per batch ... 352.65 (70.53%) Average number of large shells per batch ... 101.65 (76.53%) Average number of large basis fcns per batch ... 264.68 (75.06%) Maximum spatial batch extension ... 7.49, 14.31, 21.18 au Average spatial batch extension ... 0.30, 0.35, 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10670 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10670 Total number of batches ... 181 Average number of points per batch ... 58 Average number of grid points per atom ... 427 Average number of shells per batch ... 136.08 (68.73%) Average number of basis functions per batch ... 362.83 (72.57%) Average number of large shells per batch ... 106.21 (78.05%) Average number of large basis fcns per batch ... 279.79 (77.11%) Maximum spatial batch extension ... 6.84, 12.52, 24.18 au Average spatial batch extension ... 0.34, 0.47, 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 ... 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13415 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13415 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 136.14 (68.76%) Average number of basis functions per batch ... 362.34 (72.47%) Average number of large shells per batch ... 106.14 (77.96%) Average number of large basis fcns per batch ... 279.10 (77.03%) Maximum spatial batch extension ... 6.62, 13.84, 19.59 au Average spatial batch extension ... 0.35, 0.45, 0.67 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25341 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25341 Total number of batches ... 406 Average number of points per batch ... 62 Average number of grid points per atom ... 1014 Average number of shells per batch ... 133.37 (67.36%) Average number of basis functions per batch ... 354.17 (70.83%) Average number of large shells per batch ... 102.69 (77.00%) Average number of large basis fcns per batch ... 268.35 (75.77%) Maximum spatial batch extension ... 6.82, 13.41, 20.30 au Average spatial batch extension ... 0.29, 0.36, 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 = 0.444 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 768 GEPOL Volume ... 1516.9679 GEPOL Surface-area ... 783.2897 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 -539.1962357374 0.000000000000 0.01130039 0.00008294 0.0048386 0.007977904 1 -539.1969390212 -0.000703283768 0.00480525 0.00006139 0.0043897 0.007199761 2 -539.1980852849 -0.001146263733 0.00819765 0.00010100 0.0035202 0.005766376 3 -539.1994001973 -0.001314912383 0.01544234 0.00016086 0.0021290 0.003462482 *** 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 -539.20014327 -0.0007430734 0.000055 0.000055 0.000796 0.000008 *** Restarting incremental Fock matrix formation *** 5 -539.20014366 -0.0000003888 0.000017 0.000097 0.001690 0.000012 6 -539.20014362 0.0000000353 0.000034 0.000071 0.000299 0.000002 7 -539.20014369 -0.0000000660 0.000005 0.000024 0.000088 0.000001 8 -539.20014368 0.0000000056 0.000010 0.000018 0.000118 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110538 ( 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 ... 110538 Total number of batches ... 1740 Average number of points per batch ... 63 Average number of grid points per atom ... 4422 Average number of shells per batch ... 123.18 (62.21%) Average number of basis functions per batch ... 323.61 (64.72%) Average number of large shells per batch ... 92.33 (74.95%) Average number of large basis fcns per batch ... 236.93 (73.21%) Maximum spatial batch extension ... 6.72, 14.40, 22.37 au Average spatial batch extension ... 0.20, 0.23, 0.29 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001579666 Integrated number of electrons ... 96.000015242 Previous integrated no of electrons ... 96.022094527 Old exchange energy = -8.917202580 Eh New exchange energy = -8.917160970 Eh Exchange energy change after final integration = 0.000041610 Eh Total energy after final integration = -539.198522419 Eh Final COS-X integration done in = 10.051 sec Total Energy : -539.19852242 Eh -14672.33772 eV Last Energy change ... -1.1059e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.198522419477 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000083346 0.000007826 -0.001589169 2 C : 0.000024582 -0.002340936 0.004402631 3 C : 0.001899673 0.003063036 -0.000723403 4 C : -0.001660299 0.003341154 -0.000688131 5 C : -0.001000758 -0.003323945 -0.000264505 6 C : 0.001241946 0.000597248 -0.000322839 7 C : -0.001664145 -0.000036585 -0.000205150 8 C : 0.000646459 -0.000396926 0.000253936 9 C : -0.000768700 -0.000175876 -0.000163418 10 C : 0.000936148 -0.000219957 -0.000185725 11 C : -0.000788381 -0.000159769 0.000242847 12 C : 0.001714954 -0.000301864 -0.000098152 13 C : -0.001335593 0.000936378 -0.000298066 14 C : 0.000443584 -0.003278637 -0.000234561 15 H : 0.000145627 -0.000295708 -0.000056161 16 H : -0.000105296 -0.000069449 -0.000007360 17 H : -0.000141307 0.000153535 -0.000012752 18 H : 0.000028645 0.000229112 0.000000516 19 H : 0.000138347 0.000050183 0.000051231 20 H : -0.000121770 -0.000203079 -0.000033168 21 H : -0.000094818 0.000324947 -0.000028680 22 H : 0.000116412 0.000274975 0.000010403 23 C : -0.000061079 0.001579732 -0.000511916 24 H : 0.000248637 -0.000593268 0.000019193 25 H : 0.000038449 0.000821925 0.000638615 Difference to translation invariance: : -0.0002020292 -0.0000159510 0.0001962139 Norm of the cartesian gradient ... 0.0098365503 RMS gradient ... 0.0011358270 MAX gradient ... 0.0044026307 ------- TIMINGS ------- Total SCF gradient time ... 18.804 sec One electron gradient .... 0.218 sec ( 1.2%) Prescreening matrices .... 0.212 sec ( 1.1%) RI-J Coulomb gradient .... 1.779 sec ( 9.5%) COSX gradient .... 10.160 sec ( 54.0%) XC gradient .... 4.300 sec ( 22.9%) CPCM gradient .... 1.592 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.572 sec ( 8.4%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.198522419 Eh Current gradient norm .... 0.009836550 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 .... 0.811112383 Lowest eigenvalues of augmented Hessian: -0.001196409 0.001555108 0.009439525 0.017773094 0.019463999 Length of the computed step .... 0.721096540 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001196 iter: 1 x= -0.001989 g= 542.699265 f(x)= 0.429980 iter: 2 x= -0.002907 g= 188.303184 f(x)= 0.172978 iter: 3 x= -0.003680 g= 78.200097 f(x)= 0.060432 iter: 4 x= -0.004018 g= 44.092500 f(x)= 0.014878 iter: 5 x= -0.004061 g= 35.480603 f(x)= 0.001525 iter: 6 x= -0.004061 g= 34.553419 f(x)= 0.000020 iter: 7 x= -0.004061 g= 34.541131 f(x)= 0.000000 iter: 8 x= -0.004061 g= 34.541129 f(x)= 0.000000 The output lambda is .... -0.004061 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0553173613 RMS(Int)= 0.7451417183 Iter 1: RMS(Cart)= 0.0014470943 RMS(Int)= 0.0006464724 Iter 2: RMS(Cart)= 0.0000588117 RMS(Int)= 0.0000376417 Iter 3: RMS(Cart)= 0.0000035457 RMS(Int)= 0.0000024091 Iter 4: RMS(Cart)= 0.0000002078 RMS(Int)= 0.0000001552 Iter 5: RMS(Cart)= 0.0000000135 RMS(Int)= 0.0000000104 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005523025 0.0000050000 NO RMS gradient 0.0004356181 0.0001000000 NO MAX gradient 0.0018927567 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.0897120185 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.60 Max(Dihed) 5.14 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0863 0.000034 -0.0003 1.0860 2. B(C 2,C 1) 1.4104 0.000912 0.0001 1.4104 3. B(C 3,C 1) 1.4117 0.001173 -0.0001 1.4116 4. B(C 4,C 2) 1.4209 -0.001893 -0.0004 1.4205 5. B(C 5,C 4) 1.3814 0.000352 0.0005 1.3819 6. B(C 6,C 5) 1.3931 -0.001077 -0.0004 1.3926 7. B(C 7,C 6) 1.3910 -0.000250 0.0011 1.3921 8. B(C 8,C 7) 1.3798 -0.000157 -0.0004 1.3794 9. B(C 8,C 2) 1.4164 -0.000478 0.0006 1.4170 10. B(C 9,C 3) 1.4156 -0.000668 0.0007 1.4164 11. B(C 10,C 9) 1.3798 -0.000106 -0.0006 1.3792 12. B(C 11,C 10) 1.3910 -0.000259 0.0011 1.3921 13. B(C 12,C 11) 1.3929 -0.001134 -0.0004 1.3925 14. B(C 13,C 12) 1.3820 0.000494 0.0003 1.3823 15. B(C 13,C 3) 1.4210 -0.001732 -0.0005 1.4206 16. B(H 14,C 5) 1.0878 -0.000247 0.0000 1.0878 17. B(H 15,C 6) 1.0836 -0.000099 0.0001 1.0838 18. B(H 16,C 7) 1.0857 -0.000215 0.0000 1.0857 19. B(H 17,C 8) 1.0868 -0.000266 0.0003 1.0870 20. B(H 18,C 11) 1.0835 -0.000105 0.0002 1.0836 21. B(H 19,C 12) 1.0878 -0.000247 0.0000 1.0878 22. B(H 20,C 9) 1.0868 -0.000281 0.0003 1.0871 23. B(H 21,C 10) 1.0858 -0.000213 0.0000 1.0858 24. B(C 22,C 13) 1.5056 0.000378 -0.0015 1.5040 25. B(C 22,C 4) 1.5053 0.000352 -0.0020 1.5033 26. B(H 23,C 22) 1.0939 -0.000463 -0.0011 1.0928 27. B(H 24,C 22) 1.1033 -0.000372 0.0019 1.1052 28. A(H 0,C 1,C 2) 119.27 0.000406 0.00 119.27 29. A(H 0,C 1,C 3) 119.16 0.000323 -0.00 119.16 30. A(C 2,C 1,C 3) 121.41 -0.000639 -0.41 121.00 31. A(C 1,C 2,C 4) 120.51 0.000071 0.01 120.52 32. A(C 4,C 2,C 8) 116.64 0.000567 -0.06 116.58 33. A(C 1,C 2,C 8) 122.82 -0.000639 0.05 122.87 34. A(C 1,C 3,C 13) 120.67 0.000124 0.01 120.68 35. A(C 1,C 3,C 9) 122.71 -0.000702 0.05 122.76 36. A(C 9,C 3,C 13) 116.59 0.000575 -0.07 116.53 37. A(C 2,C 4,C 5) 120.16 -0.000065 0.11 120.27 38. A(C 5,C 4,C 22) 120.27 -0.000689 0.41 120.68 39. A(C 2,C 4,C 22) 119.43 0.000754 -0.60 118.84 40. A(C 4,C 5,C 6) 122.24 -0.000366 -0.12 122.12 41. A(C 4,C 5,H 14) 118.57 0.000329 0.04 118.61 42. A(C 6,C 5,H 14) 119.18 0.000037 0.07 119.25 43. A(C 5,C 6,C 7) 118.27 0.000578 0.07 118.34 44. A(C 7,C 6,H 15) 121.06 -0.000248 -0.08 120.97 45. A(C 5,C 6,H 15) 120.67 -0.000330 0.02 120.68 46. A(C 6,C 7,H 16) 119.98 0.000162 -0.12 119.86 47. A(C 6,C 7,C 8) 120.50 -0.000546 -0.03 120.47 48. A(C 8,C 7,H 16) 119.51 0.000383 0.16 119.67 49. A(C 7,C 8,H 17) 119.44 0.000033 0.06 119.50 50. A(C 2,C 8,H 17) 118.43 0.000136 -0.08 118.35 51. A(C 2,C 8,C 7) 122.13 -0.000170 0.01 122.14 52. A(C 3,C 9,C 10) 122.17 -0.000148 0.00 122.17 53. A(C 10,C 9,H 20) 119.40 -0.000005 0.05 119.44 54. A(C 3,C 9,H 20) 118.43 0.000152 -0.05 118.38 55. A(C 9,C 10,C 11) 120.55 -0.000537 -0.02 120.53 56. A(C 11,C 10,H 21) 119.96 0.000138 -0.13 119.83 57. A(C 9,C 10,H 21) 119.49 0.000399 0.15 119.64 58. A(C 10,C 11,C 12) 118.21 0.000617 0.07 118.28 59. A(C 12,C 11,H 18) 120.70 -0.000368 0.04 120.74 60. A(C 10,C 11,H 18) 121.08 -0.000250 -0.10 120.98 61. A(C 13,C 12,H 19) 118.58 0.000337 0.07 118.66 62. A(C 11,C 12,H 19) 119.17 0.000082 0.05 119.22 63. A(C 11,C 12,C 13) 122.24 -0.000419 -0.13 122.11 64. A(C 12,C 13,C 22) 120.35 -0.000482 0.38 120.73 65. A(C 3,C 13,C 22) 119.31 0.000573 -0.56 118.75 66. A(C 3,C 13,C 12) 120.21 -0.000091 0.13 120.34 67. A(H 23,C 22,H 24) 104.47 -0.000308 0.34 104.81 68. A(C 13,C 22,H 24) 108.65 0.000206 -0.26 108.39 69. A(C 4,C 22,H 24) 108.61 0.000281 -0.26 108.34 70. A(C 13,C 22,H 23) 110.13 0.000486 0.28 110.42 71. A(C 4,C 22,H 23) 109.90 0.000068 0.41 110.31 72. A(C 4,C 22,C 13) 114.57 -0.000698 -0.46 114.11 73. D(C 8,C 2,C 1,C 3) 171.95 0.000549 -2.30 169.65 74. D(C 8,C 2,C 1,H 0) -3.45 -0.000775 3.09 -0.36 75. D(C 4,C 2,C 1,H 0) 178.37 -0.000718 3.08 181.45 76. D(C 4,C 2,C 1,C 3) -6.23 0.000606 -2.31 -8.54 77. D(C 13,C 3,C 1,H 0) -177.75 0.000656 -2.91 -180.66 78. D(C 9,C 3,C 1,C 2) -171.43 -0.000583 2.54 -168.89 79. D(C 9,C 3,C 1,H 0) 3.98 0.000743 -2.85 1.12 80. D(C 13,C 3,C 1,C 2) 6.84 -0.000670 2.49 9.33 81. D(C 22,C 4,C 2,C 8) 172.86 -0.000060 -1.21 171.65 82. D(C 22,C 4,C 2,C 1) -8.85 -0.000134 -1.20 -10.05 83. D(C 5,C 4,C 2,C 1) 175.50 -0.000115 -0.45 175.04 84. D(C 5,C 4,C 2,C 8) -2.79 -0.000040 -0.46 -3.25 85. D(C 6,C 5,C 4,C 22) -173.35 -0.000070 1.18 -172.17 86. D(C 6,C 5,C 4,C 2) 2.27 -0.000026 0.37 2.64 87. D(H 14,C 5,C 4,C 2) -179.26 -0.000002 0.13 -179.12 88. D(H 14,C 5,C 4,C 22) 5.13 -0.000046 0.94 6.07 89. D(H 15,C 6,C 5,H 14) 0.92 0.000016 0.15 1.07 90. D(H 15,C 6,C 5,C 4) 179.39 0.000044 -0.10 179.29 91. D(C 7,C 6,C 5,H 14) -178.69 0.000010 0.21 -178.48 92. D(C 7,C 6,C 5,C 4) -0.22 0.000039 -0.03 -0.26 93. D(H 16,C 7,C 6,H 15) -0.34 -0.000014 -0.16 -0.50 94. D(H 16,C 7,C 6,C 5) 179.27 -0.000009 -0.22 179.05 95. D(C 8,C 7,C 6,H 15) 179.21 0.000013 -0.14 179.07 96. D(C 8,C 7,C 6,C 5) -1.18 0.000018 -0.20 -1.38 97. D(C 2,C 8,C 7,H 16) -179.91 -0.000044 0.12 -179.79 98. D(C 2,C 8,C 7,C 6) 0.53 -0.000070 0.10 0.63 99. D(H 17,C 8,C 2,C 4) -179.15 0.000012 0.33 -178.82 100. D(H 17,C 8,C 2,C 1) 2.60 0.000075 0.33 2.93 101. D(H 17,C 8,C 7,C 6) -178.87 0.000002 -0.01 -178.88 102. D(C 7,C 8,C 2,C 4) 1.44 0.000085 0.22 1.67 103. D(C 7,C 8,C 2,C 1) -176.80 0.000147 0.22 -176.58 104. D(H 17,C 8,C 7,H 16) 0.69 0.000028 0.01 0.70 105. D(H 20,C 9,C 3,C 13) 179.69 -0.000057 -0.17 179.52 106. D(H 20,C 9,C 3,C 1) -1.97 -0.000147 -0.22 -2.19 107. D(C 10,C 9,C 3,C 13) -0.76 -0.000130 -0.12 -0.87 108. D(C 10,C 9,C 3,C 1) 177.59 -0.000219 -0.17 177.42 109. D(H 21,C 10,C 9,H 20) -0.62 -0.000028 -0.02 -0.63 110. D(H 21,C 10,C 9,C 3) 179.83 0.000044 -0.07 179.76 111. D(C 11,C 10,C 9,H 20) 178.97 -0.000026 0.01 178.98 112. D(C 11,C 10,C 9,C 3) -0.58 0.000046 -0.05 -0.63 113. D(H 18,C 11,C 10,H 21) 0.14 0.000013 0.16 0.30 114. D(H 18,C 11,C 10,C 9) -179.45 0.000011 0.13 -179.31 115. D(C 12,C 11,C 10,H 21) -179.60 0.000048 0.08 -179.52 116. D(C 12,C 11,C 10,C 9) 0.81 0.000045 0.05 0.86 117. D(H 19,C 12,C 11,H 18) -0.80 -0.000028 -0.14 -0.94 118. D(H 19,C 12,C 11,C 10) 178.94 -0.000062 -0.06 178.88 119. D(C 13,C 12,C 11,H 18) -179.41 -0.000029 0.04 -179.38 120. D(C 13,C 12,C 11,C 10) 0.33 -0.000063 0.12 0.44 121. D(C 22,C 13,C 12,H 19) -4.54 0.000006 -0.68 -5.22 122. D(C 3,C 13,C 12,H 19) 179.67 -0.000019 -0.11 179.56 123. D(C 3,C 13,C 12,C 11) -1.70 -0.000022 -0.29 -1.99 124. D(C 22,C 13,C 3,C 9) -173.97 0.000139 0.81 -173.17 125. D(C 22,C 13,C 3,C 1) 7.65 0.000241 0.86 8.51 126. D(C 22,C 13,C 12,C 11) 174.09 0.000003 -0.86 173.22 127. D(C 12,C 13,C 3,C 9) 1.86 0.000120 0.28 2.14 128. D(C 12,C 13,C 3,C 1) -176.52 0.000222 0.34 -176.18 129. D(H 24,C 22,C 4,C 5) 75.83 -0.000392 4.37 80.20 130. D(H 24,C 22,C 4,C 2) -99.82 -0.000401 5.14 -94.68 131. D(H 23,C 22,C 4,C 5) -37.89 -0.000215 3.90 -33.99 132. D(H 23,C 22,C 4,C 2) 146.46 -0.000223 4.66 151.12 133. D(C 13,C 22,C 4,C 5) -162.51 -0.000391 3.54 -158.97 134. D(C 4,C 22,C 13,C 3) -21.22 0.000383 -4.13 -25.35 135. D(C 13,C 22,C 4,C 2) 21.84 -0.000399 4.31 26.15 136. D(H 24,C 22,C 13,C 12) -75.40 0.000427 -4.43 -79.84 137. D(H 24,C 22,C 13,C 3) 100.42 0.000425 -4.97 95.45 138. D(H 23,C 22,C 13,C 12) 38.46 0.000432 -4.02 34.44 139. D(H 23,C 22,C 13,C 3) -145.72 0.000429 -4.55 -150.27 140. D(C 4,C 22,C 13,C 12) 162.95 0.000385 -3.60 159.36 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.080697 -0.851151 -0.154876 C 0.022414 0.229840 -0.169414 C 1.308953 0.799812 -0.074057 C -1.135576 1.031142 -0.072624 C 1.474030 2.210657 -0.059255 C 2.725227 2.763520 0.136814 C 3.868295 1.979563 0.271539 C 3.731434 0.595605 0.210098 C 2.487267 0.022299 0.048594 C -2.435279 0.485808 0.066932 C -3.553322 1.280149 0.212764 C -3.436700 2.666999 0.240723 C -2.168920 3.225412 0.099600 C -1.038989 2.448439 -0.074403 H 2.818371 3.847134 0.157614 H 4.839964 2.438227 0.413155 H 4.608320 -0.038692 0.296607 H 2.396361 -1.060583 0.021079 H -4.308909 3.297745 0.366028 H -2.062448 4.307979 0.100813 H -2.544890 -0.595725 0.064111 H -4.530892 0.818238 0.312708 C 0.291147 3.083186 -0.374598 H 0.380118 4.043088 0.140135 H 0.322077 3.335461 -1.450200 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.152495 -1.608442 -0.292673 1 C 6.0000 0 12.011 0.042356 0.434335 -0.320146 2 C 6.0000 0 12.011 2.473563 1.511425 -0.139947 3 C 6.0000 0 12.011 -2.145928 1.948576 -0.137240 4 C 6.0000 0 12.011 2.785514 4.177536 -0.111976 5 C 6.0000 0 12.011 5.149933 5.222297 0.258541 6 C 6.0000 0 12.011 7.310018 3.740831 0.513133 7 C 6.0000 0 12.011 7.051389 1.125531 0.397027 8 C 6.0000 0 12.011 4.700254 0.042139 0.091829 9 C 6.0000 0 12.011 -4.602010 0.918044 0.126483 10 C 6.0000 0 12.011 -6.714806 2.419130 0.402066 11 C 6.0000 0 12.011 -6.494421 5.039897 0.454901 12 C 6.0000 0 12.011 -4.098666 6.095145 0.188217 13 C 6.0000 0 12.011 -1.963405 4.626879 -0.140601 14 H 1.0000 0 1.008 5.325950 7.270029 0.297847 15 H 1.0000 0 1.008 9.146207 4.607582 0.780749 16 H 1.0000 0 1.008 8.708462 -0.073118 0.560507 17 H 1.0000 0 1.008 4.528466 -2.004212 0.039833 18 H 1.0000 0 1.008 -8.142659 6.231835 0.691693 19 H 1.0000 0 1.008 -3.897462 8.140900 0.190509 20 H 1.0000 0 1.008 -4.809145 -1.125758 0.121153 21 H 1.0000 0 1.008 -8.562145 1.546245 0.590932 22 C 6.0000 0 12.011 0.550187 5.826377 -0.707888 23 H 1.0000 0 1.008 0.718320 7.640329 0.264817 24 H 1.0000 0 1.008 0.608636 6.303108 -2.740481 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.085994742184 0.00000000 0.00000000 C 2 1 0 1.410369908360 119.20736807 0.00000000 C 2 1 3 1.411522229895 119.09509249 189.80278696 C 3 2 1 1.420546874000 120.53586899 181.45698135 C 5 3 2 1.381880814051 120.26790352 175.04638350 C 6 5 3 1.392603636434 122.11990962 2.64199526 C 7 6 5 1.392064633783 118.33964400 359.74118277 C 8 7 6 1.379389093628 120.46735768 358.62216449 C 4 2 1 1.416365643708 122.75134266 1.12612785 C 10 4 2 1.379226774817 122.17665329 177.41957371 C 11 10 4 1.392025788323 120.53072693 359.37446684 C 12 11 10 1.392481590905 118.27928046 0.86449170 C 13 12 11 1.382283856825 122.11227462 0.44402948 H 6 5 3 1.087808107205 118.60565419 180.87828728 H 7 6 5 1.083775558575 120.68419264 179.29071423 H 8 7 6 1.085700249525 119.86140248 179.04606235 H 9 8 7 1.087039950593 119.50021062 181.12488405 H 12 11 10 1.083647450633 120.98304882 180.68716873 H 13 12 11 1.087791105032 119.21546764 178.88154370 H 10 4 2 1.087076898992 118.38088454 357.80869600 H 11 10 4 1.085814364245 119.63988998 179.76074944 C 5 3 2 1.503316981823 118.86944426 349.95025514 H 23 5 3 1.092830609616 110.30043270 151.12606993 H 23 5 3 1.105223584662 108.33689394 265.31363965 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.052232645605 0.00000000 0.00000000 C 2 1 0 2.665212874324 119.20736807 0.00000000 C 2 1 3 2.667390446444 119.09509249 189.80278696 C 3 2 1 2.684444552258 120.53586899 181.45698135 C 5 3 2 2.611376288277 120.26790352 175.04638350 C 6 5 3 2.631639485963 122.11990962 2.64199526 C 7 6 5 2.630620918568 118.33964400 359.74118277 C 8 7 6 2.606667619075 120.46735768 358.62216449 C 4 2 1 2.676543172103 122.75134266 1.12612785 C 10 4 2 2.606360880975 122.17665329 177.41957371 C 11 10 4 2.630547511287 120.53072693 359.37446684 C 12 11 10 2.631408853337 118.27928046 0.86449170 C 13 12 11 2.612137928739 122.11227462 0.44402948 H 6 5 3 2.055659408877 118.60565419 180.87828728 H 7 6 5 2.048038996345 120.68419264 179.29071423 H 8 7 6 2.051676135132 119.86140248 179.04606235 H 9 8 7 2.054207803252 119.50021062 181.12488405 H 12 11 10 2.047796907419 120.98304882 180.68716873 H 13 12 11 2.055627279426 119.21546764 178.88154370 H 10 4 2 2.054277625608 118.38088454 357.80869600 H 11 10 4 2.051891780702 119.63988998 179.76074944 C 5 3 2 2.840857388118 118.86944426 349.95025514 H 23 5 3 2.065150562940 110.30043270 151.12606993 H 23 5 3 2.088569891763 108.33689394 265.31363965 ************************************************************ * 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 ... 6.229e-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 ... 0.030 sec Total time needed ... 0.070 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28907 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28907 Total number of batches ... 467 Average number of points per batch ... 61 Average number of grid points per atom ... 1156 Average number of shells per batch ... 132.65 (66.99%) Average number of basis functions per batch ... 351.55 (70.31%) Average number of large shells per batch ... 101.65 (76.63%) Average number of large basis fcns per batch ... 265.35 (75.48%) Maximum spatial batch extension ... 7.49, 14.31, 17.36 au Average spatial batch extension ... 0.29, 0.36, 0.51 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10673 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10673 Total number of batches ... 180 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 135.92 (68.64%) Average number of basis functions per batch ... 362.83 (72.57%) Average number of large shells per batch ... 106.46 (78.33%) Average number of large basis fcns per batch ... 280.29 (77.25%) Maximum spatial batch extension ... 6.83, 12.52, 22.79 au Average spatial batch extension ... 0.35, 0.46, 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 ... 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13415 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13415 Total number of batches ... 224 Average number of points per batch ... 59 Average number of grid points per atom ... 537 Average number of shells per batch ... 135.79 (68.58%) Average number of basis functions per batch ... 361.38 (72.28%) Average number of large shells per batch ... 106.34 (78.31%) Average number of large basis fcns per batch ... 279.38 (77.31%) Maximum spatial batch extension ... 6.60, 13.84, 18.42 au Average spatial batch extension ... 0.34, 0.44, 0.63 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25352 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25352 Total number of batches ... 407 Average number of points per batch ... 62 Average number of grid points per atom ... 1014 Average number of shells per batch ... 132.90 (67.12%) Average number of basis functions per batch ... 352.90 (70.58%) Average number of large shells per batch ... 103.02 (77.51%) Average number of large basis fcns per batch ... 269.37 (76.33%) Maximum spatial batch extension ... 7.18, 13.41, 16.86 au Average spatial batch extension ... 0.29, 0.35, 0.51 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 = 0.457 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 772 GEPOL Volume ... 1517.7856 GEPOL Surface-area ... 783.6466 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 -539.1966222939 0.000000000000 0.00772128 0.00007674 0.0059662 0.008350069 1 -539.1973779157 -0.000755621838 0.00750758 0.00010012 0.0053773 0.007536486 2 -539.1986099209 -0.001232005176 0.01243527 0.00016825 0.0042905 0.006034179 3 -539.2000231471 -0.001413226236 0.02163473 0.00027484 0.0025659 0.003622260 *** 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 -539.20082239 -0.0007992478 0.000053 0.000053 0.000723 0.000008 *** Restarting incremental Fock matrix formation *** 5 -539.20082275 -0.0000003567 0.000027 0.000161 0.000962 0.000007 6 -539.20082269 0.0000000646 0.000054 0.000109 0.000314 0.000003 7 -539.20082279 -0.0000000997 0.000006 0.000028 0.000110 0.000001 8 -539.20082279 -0.0000000038 0.000011 0.000020 0.000071 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110517 ( 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 ... 110517 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 123.53 (62.39%) Average number of basis functions per batch ... 324.58 (64.92%) Average number of large shells per batch ... 92.83 (75.15%) Average number of large basis fcns per batch ... 238.75 (73.56%) Maximum spatial batch extension ... 7.62, 14.44, 16.97 au Average spatial batch extension ... 0.20, 0.23, 0.27 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001543995 Integrated number of electrons ... 96.000058072 Previous integrated no of electrons ... 96.021821871 Old exchange energy = -8.917158494 Eh New exchange energy = -8.917101963 Eh Exchange energy change after final integration = 0.000056531 Eh Total energy after final integration = -539.199222278 Eh Final COS-X integration done in = 10.188 sec Total Energy : -539.19922228 Eh -14672.35677 eV Last Energy change ... -1.3847e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.199222278070 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000079588 0.000188950 -0.000567855 2 C : -0.000053512 -0.003157209 0.002731049 3 C : 0.000100776 0.003734135 -0.000454295 4 C : 0.000248802 0.003697786 -0.000455197 5 C : -0.000956155 -0.003669071 -0.000043068 6 C : 0.001570691 0.000718158 -0.000103641 7 C : -0.001915158 0.000480392 -0.000386329 8 C : 0.000409170 -0.001352974 0.000225820 9 C : 0.000065828 0.000234753 -0.000258199 10 C : 0.000264312 0.000340691 -0.000252043 11 C : -0.000703044 -0.001216823 0.000296431 12 C : 0.002050685 0.000140646 -0.000322359 13 C : -0.001554705 0.001090960 -0.000105146 14 C : 0.000108615 -0.003583094 -0.000140192 15 H : 0.000172564 -0.000248184 -0.000040046 16 H : -0.000005530 -0.000080721 0.000036990 17 H : 0.000039507 0.000307541 -0.000036094 18 H : -0.000110331 0.000084368 -0.000066908 19 H : 0.000022575 0.000028350 0.000128812 20 H : -0.000183834 -0.000126696 -0.000001464 21 H : -0.000036449 0.000146608 -0.000093636 22 H : -0.000032028 0.000451022 0.000000661 23 C : 0.000187848 0.001919762 0.000205823 24 H : 0.000129890 -0.000824587 -0.000127994 25 H : 0.000031338 0.000744571 0.000007190 Difference to translation invariance: : -0.0002277319 0.0000493343 0.0001783108 Norm of the cartesian gradient ... 0.0099085277 RMS gradient ... 0.0011441382 MAX gradient ... 0.0037341351 ------- TIMINGS ------- Total SCF gradient time ... 18.887 sec One electron gradient .... 0.217 sec ( 1.1%) Prescreening matrices .... 0.210 sec ( 1.1%) RI-J Coulomb gradient .... 1.789 sec ( 9.5%) COSX gradient .... 10.223 sec ( 54.1%) XC gradient .... 4.279 sec ( 22.7%) CPCM gradient .... 1.597 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.577 sec ( 8.4%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.199222278 Eh Current gradient norm .... 0.009908528 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 .... 0.823277506 Lowest eigenvalues of augmented Hessian: -0.000937617 0.001496270 0.008308328 0.017799461 0.019471173 Length of the computed step .... 0.689486955 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000938 iter: 1 x= -0.001627 g= 559.385704 f(x)= 0.385392 iter: 2 x= -0.002389 g= 199.327495 f(x)= 0.152030 iter: 3 x= -0.002977 g= 86.630781 f(x)= 0.050887 iter: 4 x= -0.003195 g= 51.998143 f(x)= 0.011331 iter: 5 x= -0.003215 g= 43.933892 f(x)= 0.000912 iter: 6 x= -0.003216 g= 43.256107 f(x)= 0.000007 iter: 7 x= -0.003216 g= 43.250834 f(x)= 0.000000 iter: 8 x= -0.003216 g= 43.250834 f(x)= 0.000000 The output lambda is .... -0.003216 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0604077413 RMS(Int)= 0.0252300182 Iter 1: RMS(Cart)= 0.0015781400 RMS(Int)= 0.0006902097 Iter 2: RMS(Cart)= 0.0000696218 RMS(Int)= 0.0000406441 Iter 3: RMS(Cart)= 0.0000041286 RMS(Int)= 0.0000026727 Iter 4: RMS(Cart)= 0.0000002428 RMS(Int)= 0.0000001755 Iter 5: RMS(Cart)= 0.0000000158 RMS(Int)= 0.0000000120 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006998586 0.0000050000 NO RMS gradient 0.0004501539 0.0001000000 NO MAX gradient 0.0019862795 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.0907974278 0.0040000000 NO ........................................................ Max(Bonds) 0.0022 Max(Angles) 0.56 Max(Dihed) 5.20 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0860 -0.000188 0.0001 1.0861 2. B(C 2,C 1) 1.4104 0.000330 0.0000 1.4104 3. B(C 3,C 1) 1.4115 0.000576 -0.0003 1.4112 4. B(C 4,C 2) 1.4205 -0.001986 0.0012 1.4217 5. B(C 5,C 4) 1.3819 0.000669 -0.0002 1.3816 6. B(C 6,C 5) 1.3926 -0.001200 0.0004 1.3930 7. B(C 7,C 6) 1.3921 0.000182 0.0005 1.3925 8. B(C 8,C 7) 1.3794 -0.000413 0.0000 1.3794 9. B(C 8,C 2) 1.4170 0.000063 0.0001 1.4172 10. B(C 9,C 3) 1.4164 -0.000151 0.0004 1.4168 11. B(C 10,C 9) 1.3792 -0.000410 -0.0001 1.3791 12. B(C 11,C 10) 1.3920 0.000174 0.0004 1.3925 13. B(C 12,C 11) 1.3925 -0.001237 0.0004 1.3929 14. B(C 13,C 12) 1.3823 0.000776 -0.0005 1.3818 15. B(C 13,C 3) 1.4206 -0.001825 0.0010 1.4216 16. B(H 14,C 5) 1.0878 -0.000205 0.0001 1.0879 17. B(H 15,C 6) 1.0838 -0.000011 0.0000 1.0838 18. B(H 16,C 7) 1.0857 -0.000156 0.0001 1.0858 19. B(H 17,C 8) 1.0870 -0.000101 0.0001 1.0872 20. B(H 18,C 11) 1.0836 -0.000013 0.0000 1.0837 21. B(H 19,C 12) 1.0878 -0.000175 0.0001 1.0879 22. B(H 20,C 9) 1.0871 -0.000111 0.0001 1.0872 23. B(H 21,C 10) 1.0858 -0.000157 0.0001 1.0859 24. B(C 22,C 13) 1.5041 0.000403 -0.0020 1.5021 25. B(C 22,C 4) 1.5033 0.000284 -0.0022 1.5011 26. B(H 23,C 22) 1.0928 -0.000772 0.0001 1.0929 27. B(H 24,C 22) 1.1052 0.000163 0.0010 1.1062 28. A(H 0,C 1,C 2) 119.21 0.000730 -0.36 118.85 29. A(H 0,C 1,C 3) 119.10 0.000613 -0.33 118.76 30. A(C 2,C 1,C 3) 120.95 -0.001231 -0.24 120.71 31. A(C 1,C 2,C 4) 120.54 0.000635 -0.10 120.44 32. A(C 4,C 2,C 8) 116.58 0.000287 -0.05 116.52 33. A(C 1,C 2,C 8) 122.86 -0.000923 0.15 123.01 34. A(C 1,C 3,C 13) 120.70 0.000724 -0.11 120.59 35. A(C 1,C 3,C 9) 122.75 -0.001032 0.16 122.91 36. A(C 9,C 3,C 13) 116.53 0.000306 -0.06 116.47 37. A(C 2,C 4,C 5) 120.27 0.000082 0.08 120.35 38. A(C 5,C 4,C 22) 120.66 -0.000665 0.43 121.10 39. A(C 2,C 4,C 22) 118.87 0.000582 -0.56 118.31 40. A(C 4,C 5,C 6) 122.12 -0.000403 -0.06 122.06 41. A(C 4,C 5,H 14) 118.61 0.000376 -0.01 118.59 42. A(C 6,C 5,H 14) 119.25 0.000026 0.07 119.32 43. A(C 5,C 6,C 7) 118.34 0.000655 -0.01 118.33 44. A(C 7,C 6,H 15) 120.97 -0.000353 -0.03 120.95 45. A(C 5,C 6,H 15) 120.68 -0.000302 0.04 120.72 46. A(C 6,C 7,H 16) 119.86 0.000033 -0.09 119.77 47. A(C 6,C 7,C 8) 120.47 -0.000735 0.07 120.53 48. A(C 8,C 7,H 16) 119.67 0.000702 0.02 119.69 49. A(C 7,C 8,H 17) 119.50 0.000032 0.05 119.55 50. A(C 2,C 8,H 17) 118.35 -0.000144 -0.01 118.34 51. A(C 2,C 8,C 7) 122.15 0.000112 -0.03 122.11 52. A(C 3,C 9,C 10) 122.18 0.000128 -0.04 122.13 53. A(C 10,C 9,H 20) 119.44 -0.000061 0.05 119.49 54. A(C 3,C 9,H 20) 118.38 -0.000068 -0.01 118.37 55. A(C 9,C 10,C 11) 120.53 -0.000724 0.08 120.61 56. A(C 11,C 10,H 21) 119.83 -0.000004 -0.09 119.74 57. A(C 9,C 10,H 21) 119.64 0.000729 0.01 119.65 58. A(C 10,C 11,C 12) 118.28 0.000707 -0.02 118.26 59. A(C 12,C 11,H 18) 120.74 -0.000331 0.06 120.80 60. A(C 10,C 11,H 18) 120.98 -0.000376 -0.04 120.94 61. A(C 13,C 12,H 19) 118.65 0.000436 0.01 118.66 62. A(C 11,C 12,H 19) 119.22 0.000049 0.05 119.26 63. A(C 11,C 12,C 13) 122.11 -0.000486 -0.06 122.06 64. A(C 12,C 13,C 22) 120.72 -0.000417 0.38 121.10 65. A(C 3,C 13,C 22) 118.78 0.000353 -0.51 118.27 66. A(C 3,C 13,C 12) 120.34 0.000066 0.09 120.43 67. A(H 23,C 22,H 24) 104.81 -0.000255 0.33 105.14 68. A(C 13,C 22,H 24) 108.38 0.000204 -0.25 108.13 69. A(C 4,C 22,H 24) 108.34 0.000264 -0.27 108.07 70. A(C 13,C 22,H 23) 110.41 0.000490 0.17 110.58 71. A(C 4,C 22,H 23) 110.30 0.000215 0.31 110.61 72. A(C 4,C 22,C 13) 114.14 -0.000870 -0.26 113.88 73. D(C 8,C 2,C 1,C 3) 169.65 0.000557 -2.86 166.80 74. D(C 8,C 2,C 1,H 0) -0.36 -0.000249 1.61 1.25 75. D(C 4,C 2,C 1,H 0) -178.54 -0.000232 1.68 -176.86 76. D(C 4,C 2,C 1,C 3) -8.53 0.000574 -2.79 -11.32 77. D(C 13,C 3,C 1,H 0) 179.35 0.000209 -1.57 177.78 78. D(C 9,C 3,C 1,C 2) -168.90 -0.000551 2.97 -165.92 79. D(C 9,C 3,C 1,H 0) 1.13 0.000266 -1.50 -0.38 80. D(C 13,C 3,C 1,C 2) 9.33 -0.000608 2.91 12.24 81. D(C 22,C 4,C 2,C 8) 171.66 -0.000113 -0.95 170.70 82. D(C 22,C 4,C 2,C 1) -10.05 -0.000151 -1.01 -11.06 83. D(C 5,C 4,C 2,C 1) 175.05 -0.000098 -0.39 174.66 84. D(C 5,C 4,C 2,C 8) -3.25 -0.000060 -0.33 -3.58 85. D(C 6,C 5,C 4,C 22) -172.17 0.000003 0.98 -171.19 86. D(C 6,C 5,C 4,C 2) 2.64 0.000014 0.30 2.94 87. D(H 14,C 5,C 4,C 2) -179.12 0.000001 0.14 -178.98 88. D(H 14,C 5,C 4,C 22) 6.07 -0.000010 0.82 6.88 89. D(H 15,C 6,C 5,H 14) 1.07 0.000041 0.05 1.12 90. D(H 15,C 6,C 5,C 4) 179.29 0.000034 -0.11 179.18 91. D(C 7,C 6,C 5,H 14) -178.48 0.000026 0.15 -178.34 92. D(C 7,C 6,C 5,C 4) -0.26 0.000018 -0.01 -0.27 93. D(H 16,C 7,C 6,H 15) -0.50 -0.000044 -0.05 -0.55 94. D(H 16,C 7,C 6,C 5) 179.05 -0.000028 -0.14 178.91 95. D(C 8,C 7,C 6,H 15) 179.07 0.000005 -0.12 178.95 96. D(C 8,C 7,C 6,C 5) -1.38 0.000021 -0.22 -1.60 97. D(C 2,C 8,C 7,H 16) -179.79 -0.000014 0.09 -179.70 98. D(C 2,C 8,C 7,C 6) 0.63 -0.000059 0.17 0.81 99. D(H 17,C 8,C 2,C 4) -178.82 0.000051 0.18 -178.64 100. D(H 17,C 8,C 2,C 1) 2.93 0.000060 0.24 3.17 101. D(H 17,C 8,C 7,C 6) -178.88 -0.000029 0.09 -178.79 102. D(C 7,C 8,C 2,C 4) 1.67 0.000080 0.10 1.77 103. D(C 7,C 8,C 2,C 1) -176.58 0.000090 0.16 -176.43 104. D(H 17,C 8,C 7,H 16) 0.70 0.000017 0.01 0.71 105. D(H 20,C 9,C 3,C 13) 179.52 -0.000089 0.01 179.53 106. D(H 20,C 9,C 3,C 1) -2.19 -0.000136 -0.05 -2.24 107. D(C 10,C 9,C 3,C 13) -0.87 -0.000129 0.06 -0.81 108. D(C 10,C 9,C 3,C 1) 177.42 -0.000176 0.00 177.42 109. D(H 21,C 10,C 9,H 20) -0.63 -0.000009 -0.04 -0.67 110. D(H 21,C 10,C 9,C 3) 179.76 0.000031 -0.09 179.67 111. D(C 11,C 10,C 9,H 20) 178.98 0.000019 -0.12 178.86 112. D(C 11,C 10,C 9,C 3) -0.63 0.000060 -0.17 -0.79 113. D(H 18,C 11,C 10,H 21) 0.30 0.000058 -0.01 0.29 114. D(H 18,C 11,C 10,C 9) -179.31 0.000027 0.07 -179.25 115. D(C 12,C 11,C 10,H 21) -179.52 0.000053 -0.00 -179.52 116. D(C 12,C 11,C 10,C 9) 0.86 0.000022 0.07 0.94 117. D(H 19,C 12,C 11,H 18) -0.94 -0.000047 -0.06 -1.00 118. D(H 19,C 12,C 11,C 10) 178.88 -0.000042 -0.07 178.81 119. D(C 13,C 12,C 11,H 18) -179.38 -0.000051 0.14 -179.24 120. D(C 13,C 12,C 11,C 10) 0.44 -0.000046 0.13 0.58 121. D(C 22,C 13,C 12,H 19) -5.22 0.000008 -0.68 -5.91 122. D(C 3,C 13,C 12,H 19) 179.56 -0.000032 -0.05 179.51 123. D(C 3,C 13,C 12,C 11) -1.99 -0.000033 -0.25 -2.24 124. D(C 22,C 13,C 3,C 9) -173.16 0.000116 0.74 -172.43 125. D(C 22,C 13,C 3,C 1) 8.51 0.000194 0.79 9.30 126. D(C 22,C 13,C 12,C 11) 173.22 0.000007 -0.88 172.34 127. D(C 12,C 13,C 3,C 9) 2.14 0.000119 0.14 2.29 128. D(C 12,C 13,C 3,C 1) -176.19 0.000197 0.20 -175.99 129. D(H 24,C 22,C 4,C 5) 80.20 -0.000274 4.56 84.76 130. D(H 24,C 22,C 4,C 2) -94.69 -0.000261 5.20 -89.48 131. D(H 23,C 22,C 4,C 5) -33.99 -0.000230 4.15 -29.84 132. D(H 23,C 22,C 4,C 2) 151.13 -0.000216 4.79 155.92 133. D(C 13,C 22,C 4,C 5) -158.97 -0.000393 3.87 -155.09 134. D(C 4,C 22,C 13,C 3) -25.36 0.000400 -4.40 -29.76 135. D(C 13,C 22,C 4,C 2) 26.15 -0.000379 4.51 30.66 136. D(H 24,C 22,C 13,C 12) -79.83 0.000288 -4.50 -84.33 137. D(H 24,C 22,C 13,C 3) 95.45 0.000314 -5.10 90.35 138. D(H 23,C 22,C 13,C 12) 34.43 0.000358 -4.15 30.29 139. D(H 23,C 22,C 13,C 3) -150.28 0.000384 -4.75 -155.03 140. D(C 4,C 22,C 13,C 12) 159.35 0.000374 -3.80 155.55 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.080179 -0.847699 -0.207036 C 0.022636 0.233091 -0.238185 C 1.307317 0.800589 -0.106402 C -1.133567 1.031316 -0.103729 C 1.468902 2.212579 -0.075970 C 2.710803 2.768610 0.163066 C 3.852447 1.986201 0.321776 C 3.721680 0.602062 0.240028 C 2.484516 0.025400 0.040189 C -2.431245 0.487954 0.063267 C -3.542031 1.285027 0.245202 C -3.420648 2.671722 0.287666 C -2.154516 3.228371 0.121984 C -1.033791 2.449149 -0.092285 H 2.798543 3.852482 0.196662 H 4.818639 2.445426 0.495449 H 4.599091 -0.029294 0.342457 H 2.397982 -1.057516 -0.001232 H -4.288120 3.302484 0.442422 H -2.043630 4.310513 0.132743 H -2.544241 -0.593321 0.051623 H -4.518992 0.826037 0.363857 C 0.290200 3.068576 -0.437393 H 0.380900 4.060247 0.013011 H 0.314661 3.244143 -1.529284 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.151517 -1.601920 -0.391242 1 C 6.0000 0 12.011 0.042776 0.440477 -0.450104 2 C 6.0000 0 12.011 2.470470 1.512895 -0.201070 3 C 6.0000 0 12.011 -2.142132 1.948906 -0.196019 4 C 6.0000 0 12.011 2.775823 4.181168 -0.143562 5 C 6.0000 0 12.011 5.122675 5.231914 0.308150 6 C 6.0000 0 12.011 7.280071 3.753376 0.608068 7 C 6.0000 0 12.011 7.032957 1.137732 0.453587 8 C 6.0000 0 12.011 4.695055 0.047999 0.075946 9 C 6.0000 0 12.011 -4.594387 0.922099 0.119558 10 C 6.0000 0 12.011 -6.693469 2.428349 0.463364 11 C 6.0000 0 12.011 -6.464088 5.048822 0.543609 12 C 6.0000 0 12.011 -4.071445 6.100737 0.230517 13 C 6.0000 0 12.011 -1.953582 4.628222 -0.174394 14 H 1.0000 0 1.008 5.288480 7.280136 0.371637 15 H 1.0000 0 1.008 9.105907 4.621186 0.936263 16 H 1.0000 0 1.008 8.691022 -0.055357 0.647150 17 H 1.0000 0 1.008 4.531529 -1.998415 -0.002329 18 H 1.0000 0 1.008 -8.103373 6.240789 0.836056 19 H 1.0000 0 1.008 -3.861901 8.145690 0.250847 20 H 1.0000 0 1.008 -4.807919 -1.121214 0.097554 21 H 1.0000 0 1.008 -8.539657 1.560984 0.687590 22 C 6.0000 0 12.011 0.548398 5.798769 -0.826553 23 H 1.0000 0 1.008 0.719797 7.672756 0.024587 24 H 1.0000 0 1.008 0.594623 6.130542 -2.889928 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086116119417 0.00000000 0.00000000 C 2 1 0 1.410611979583 118.93827367 0.00000000 C 2 1 3 1.411399727729 118.84904765 194.20386784 C 3 2 1 1.421530710226 120.33991571 183.14479101 C 5 3 2 1.381529825341 120.37511826 174.65505574 C 6 5 3 1.393091712084 122.02884539 2.93932899 C 7 6 5 1.392703749229 118.32983501 359.72560097 C 8 7 6 1.379511060103 120.54117787 358.40371765 C 4 2 1 1.416720679967 123.00233263 359.62244996 C 10 4 2 1.379228799460 122.11319764 177.41483186 C 11 10 4 1.392644739863 120.61518005 359.20423356 C 12 11 10 1.392981924769 118.26164751 0.93814763 C 13 12 11 1.381709774990 122.02807354 0.57768075 H 6 5 3 1.087936955472 118.60781403 181.01495870 H 7 6 5 1.083778364308 120.72163071 179.17942268 H 8 7 6 1.085795269200 119.76748445 178.90683202 H 9 8 7 1.087156542116 119.55715492 181.21834547 H 12 11 10 1.083659772027 120.94146435 180.75235887 H 13 12 11 1.087862329355 119.27361068 178.80959679 H 10 4 2 1.087225243933 118.38358323 357.75593647 H 11 10 4 1.085911170923 119.65047037 179.66795597 C 5 3 2 1.500899432574 118.16882989 348.95382478 H 23 5 3 1.092932541476 110.67532294 155.89107736 H 23 5 3 1.106186488519 108.11012263 270.52722398 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.052462015335 0.00000000 0.00000000 C 2 1 0 2.665670322640 118.93827367 0.00000000 C 2 1 3 2.667158950899 118.84904765 194.20386784 C 3 2 1 2.686303733287 120.33991571 183.14479101 C 5 3 2 2.610713015739 120.37511826 174.65505574 C 6 5 3 2.632561815274 122.02884539 2.93932899 C 7 6 5 2.631828671729 118.32983501 359.72560097 C 8 7 6 2.606898102311 120.54117787 358.40371765 C 4 2 1 2.677214093400 123.00233263 359.62244996 C 10 4 2 2.606364706997 122.11319764 177.41483186 C 11 10 4 2.631717160188 120.61518005 359.20423356 C 12 11 10 2.632354347315 118.26164751 0.93814763 C 13 12 11 2.611053071292 122.02807354 0.57768075 H 6 5 3 2.055902896814 118.60781403 181.01495870 H 7 6 5 2.048044298411 120.72163071 179.17942268 H 8 7 6 2.051855696296 119.76748445 178.90683202 H 9 8 7 2.054428129301 119.55715492 181.21834547 H 12 11 10 2.047820191479 120.94146435 180.75235887 H 13 12 11 2.055761873890 119.27361068 178.80959679 H 10 4 2 2.054557956920 118.38358323 357.75593647 H 11 10 4 2.052074718810 119.65047037 179.66795597 C 5 3 2 2.836288882123 118.16882989 348.95382478 H 23 5 3 2.065343186240 110.67532294 155.89107736 H 23 5 3 2.090389516345 108.11012263 270.52722398 ************************************************************ * 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 ... 6.293e-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 ... 0.030 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28924 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28924 Total number of batches ... 465 Average number of points per batch ... 62 Average number of grid points per atom ... 1157 Average number of shells per batch ... 132.43 (66.89%) Average number of basis functions per batch ... 351.63 (70.33%) Average number of large shells per batch ... 101.88 (76.93%) Average number of large basis fcns per batch ... 265.42 (75.48%) Maximum spatial batch extension ... 7.56, 14.32, 16.93 au Average spatial batch extension ... 0.30, 0.35, 0.50 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10662 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10662 Total number of batches ... 179 Average number of points per batch ... 59 Average number of grid points per atom ... 426 Average number of shells per batch ... 136.83 (69.11%) Average number of basis functions per batch ... 364.33 (72.87%) Average number of large shells per batch ... 106.92 (78.14%) Average number of large basis fcns per batch ... 281.92 (77.38%) Maximum spatial batch extension ... 6.82, 12.52, 16.21 au Average spatial batch extension ... 0.36, 0.51, 0.76 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13408 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13408 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 135.90 (68.63%) Average number of basis functions per batch ... 361.07 (72.21%) Average number of large shells per batch ... 106.86 (78.63%) Average number of large basis fcns per batch ... 281.21 (77.88%) Maximum spatial batch extension ... 5.98, 13.84, 18.42 au Average spatial batch extension ... 0.35, 0.50, 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) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25357 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25357 Total number of batches ... 404 Average number of points per batch ... 62 Average number of grid points per atom ... 1014 Average number of shells per batch ... 133.06 (67.20%) Average number of basis functions per batch ... 353.37 (70.67%) Average number of large shells per batch ... 103.42 (77.73%) Average number of large basis fcns per batch ... 270.15 (76.45%) Maximum spatial batch extension ... 7.17, 13.41, 16.51 au Average spatial batch extension ... 0.29, 0.36, 0.51 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 = 0.457 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 768 GEPOL Volume ... 1518.7153 GEPOL Surface-area ... 783.7526 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 -539.1967093622 0.000000000000 0.00872853 0.00006674 0.0067197 0.008943977 1 -539.1975772198 -0.000867857579 0.00618423 0.00007296 0.0060589 0.008071817 2 -539.1989855489 -0.001408329084 0.01177069 0.00012305 0.0048345 0.006466604 3 -539.2006076506 -0.001622101725 0.01992251 0.00020263 0.0028866 0.003883149 *** 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 -539.20152713 -0.0009194833 0.000040 0.000040 0.000411 0.000004 *** Restarting incremental Fock matrix formation *** 5 -539.20152757 -0.0000004393 0.000028 0.000137 0.001142 0.000009 6 -539.20152751 0.0000000589 0.000055 0.000096 0.000164 0.000002 7 -539.20152760 -0.0000000877 0.000004 0.000017 0.000081 0.000001 8 -539.20152759 0.0000000100 0.000006 0.000011 0.000089 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110520 ( 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 ... 110520 Total number of batches ... 1740 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 123.92 (62.58%) Average number of basis functions per batch ... 325.95 (65.19%) Average number of large shells per batch ... 93.02 (75.07%) Average number of large basis fcns per batch ... 239.14 (73.37%) Maximum spatial batch extension ... 7.70, 20.50, 27.11 au Average spatial batch extension ... 0.20, 0.23, 0.28 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001624481 Integrated number of electrons ... 96.000100699 Previous integrated no of electrons ... 96.021919843 Old exchange energy = -8.916979969 Eh New exchange energy = -8.916911018 Eh Exchange energy change after final integration = 0.000068951 Eh Total energy after final integration = -539.199834167 Eh Final COS-X integration done in = 10.203 sec Total Energy : -539.19983417 Eh -14672.37342 eV Last Energy change ... -7.5911e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.199834167401 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000067662 0.000321892 0.000002850 2 C : -0.000041898 -0.002358871 0.001001697 3 C : -0.001195675 0.002859701 -0.000117343 4 C : 0.001429086 0.002640316 -0.000118084 5 C : -0.000842276 -0.002661094 0.000291571 6 C : 0.001108880 0.000526995 -0.000038601 7 C : -0.001271033 0.000766477 -0.000387295 8 C : 0.000133864 -0.001739069 0.000134288 9 C : 0.000764975 0.000265804 -0.000137746 10 C : -0.000415623 0.000462401 -0.000094937 11 C : -0.000486353 -0.001644590 0.000197255 12 C : 0.001468856 0.000526013 -0.000368450 13 C : -0.001011682 0.000777853 -0.000050625 14 C : 0.000001743 -0.002616513 0.000213764 15 H : 0.000105591 -0.000137714 0.000025317 16 H : 0.000041147 -0.000101491 0.000064406 17 H : 0.000139459 0.000360782 -0.000041489 18 H : -0.000210285 0.000018049 -0.000092034 19 H : -0.000047599 -0.000008745 0.000153459 20 H : -0.000140380 -0.000043301 0.000053647 21 H : 0.000048262 0.000044238 -0.000090038 22 H : -0.000122985 0.000500011 0.000008737 23 C : 0.000380648 0.001377180 -0.000146437 24 H : -0.000033549 -0.000554123 -0.000069669 25 H : 0.000047898 0.000658202 -0.000123902 Difference to translation invariance: : -0.0002165899 0.0002404042 0.0002703400 Norm of the cartesian gradient ... 0.0076598927 RMS gradient ... 0.0008844882 MAX gradient ... 0.0028597006 ------- TIMINGS ------- Total SCF gradient time ... 18.923 sec One electron gradient .... 0.216 sec ( 1.1%) Prescreening matrices .... 0.232 sec ( 1.2%) RI-J Coulomb gradient .... 1.781 sec ( 9.4%) COSX gradient .... 10.207 sec ( 53.9%) XC gradient .... 4.245 sec ( 22.4%) CPCM gradient .... 1.610 sec ( 8.5%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.590 sec ( 8.4%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.199834167 Eh Current gradient norm .... 0.007659893 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 .... 0.910268804 Lowest eigenvalues of augmented Hessian: -0.000441291 0.001583420 0.007482366 0.017807853 0.019453433 Length of the computed step .... 0.454830217 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000441 iter: 1 x= -0.000929 g= 239.762599 f(x)= 0.116871 iter: 2 x= -0.001251 g= 112.466992 f(x)= 0.036211 iter: 3 x= -0.001340 g= 74.582668 f(x)= 0.006657 iter: 4 x= -0.001345 g= 67.192131 f(x)= 0.000338 iter: 5 x= -0.001345 g= 66.805988 f(x)= 0.000001 iter: 6 x= -0.001345 g= 66.804875 f(x)= 0.000000 iter: 7 x= -0.001345 g= 66.804875 f(x)= 0.000000 The output lambda is .... -0.001345 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0253546276 Transforming coordinates: Iter 0: RMS(Cart)= 0.0642794692 RMS(Int)= 0.0252334520 Iter 1: RMS(Cart)= 0.0016714178 RMS(Int)= 0.0007327791 Iter 2: RMS(Cart)= 0.0000784604 RMS(Int)= 0.0000442176 Iter 3: RMS(Cart)= 0.0000046646 RMS(Int)= 0.0000029549 Iter 4: RMS(Cart)= 0.0000002756 RMS(Int)= 0.0000001985 Iter 5: RMS(Cart)= 0.0000000183 RMS(Int)= 0.0000000138 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006118893 0.0000050000 NO RMS gradient 0.0003598855 0.0001000000 NO MAX gradient 0.0013775999 0.0003000000 NO RMS step 0.0253546276 0.0020000000 NO MAX step 0.0908447289 0.0040000000 NO ........................................................ Max(Bonds) 0.0025 Max(Angles) 0.68 Max(Dihed) 5.21 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) 1.0861 -0.000305 0.0006 1.0868 2. B(C 2,C 1) 1.4106 -0.000263 0.0010 1.4117 3. B(C 3,C 1) 1.4114 -0.000100 0.0006 1.4120 4. B(C 4,C 2) 1.4215 -0.001378 0.0016 1.4232 5. B(C 5,C 4) 1.3815 0.000575 -0.0007 1.3808 6. B(C 6,C 5) 1.3931 -0.000729 0.0007 1.3938 7. B(C 7,C 6) 1.3927 0.000536 -0.0002 1.3925 8. B(C 8,C 7) 1.3795 -0.000434 0.0005 1.3800 9. B(C 8,C 2) 1.4171 0.000600 -0.0009 1.4162 10. B(C 9,C 3) 1.4167 0.000415 -0.0005 1.4162 11. B(C 10,C 9) 1.3792 -0.000432 0.0004 1.3796 12. B(C 11,C 10) 1.3926 0.000506 -0.0002 1.3925 13. B(C 12,C 11) 1.3930 -0.000773 0.0008 1.3938 14. B(C 13,C 12) 1.3817 0.000592 -0.0009 1.3808 15. B(C 13,C 3) 1.4214 -0.001291 0.0015 1.4229 16. B(H 14,C 5) 1.0879 -0.000113 0.0001 1.0881 17. B(H 15,C 6) 1.0838 0.000020 -0.0001 1.0837 18. B(H 16,C 7) 1.0858 -0.000100 0.0001 1.0859 19. B(H 17,C 8) 1.0872 -0.000012 -0.0000 1.0871 20. B(H 18,C 11) 1.0837 0.000027 -0.0001 1.0836 21. B(H 19,C 12) 1.0879 -0.000089 0.0001 1.0879 22. B(H 20,C 9) 1.0872 -0.000016 0.0000 1.0872 23. B(H 21,C 10) 1.0859 -0.000094 0.0001 1.0860 24. B(C 22,C 13) 1.5019 0.000320 -0.0025 1.4994 25. B(C 22,C 4) 1.5009 0.000138 -0.0024 1.4985 26. B(H 23,C 22) 1.0929 -0.000549 0.0005 1.0934 27. B(H 24,C 22) 1.1062 0.000240 0.0005 1.1067 28. A(H 0,C 1,C 2) 118.94 0.000628 -0.40 118.54 29. A(H 0,C 1,C 3) 118.85 0.000506 -0.35 118.50 30. A(C 2,C 1,C 3) 120.64 -0.001093 -0.15 120.49 31. A(C 1,C 2,C 4) 120.34 0.000681 -0.29 120.05 32. A(C 4,C 2,C 8) 116.53 0.000080 -0.01 116.52 33. A(C 1,C 2,C 8) 123.10 -0.000761 0.30 123.40 34. A(C 1,C 3,C 13) 120.49 0.000757 -0.30 120.19 35. A(C 1,C 3,C 9) 123.00 -0.000860 0.32 123.32 36. A(C 9,C 3,C 13) 116.48 0.000103 -0.02 116.47 37. A(C 2,C 4,C 5) 120.38 0.000089 0.09 120.46 38. A(C 5,C 4,C 22) 121.20 -0.000498 0.55 121.75 39. A(C 2,C 4,C 22) 118.17 0.000403 -0.68 117.49 40. A(C 4,C 5,C 6) 122.03 -0.000226 -0.08 121.95 41. A(C 4,C 5,H 14) 118.61 0.000222 -0.01 118.60 42. A(C 6,C 5,H 14) 119.34 0.000003 0.08 119.42 43. A(C 5,C 6,C 7) 118.33 0.000486 -0.05 118.28 44. A(C 7,C 6,H 15) 120.95 -0.000324 0.02 120.96 45. A(C 5,C 6,H 15) 120.72 -0.000162 0.03 120.75 46. A(C 6,C 7,H 16) 119.77 -0.000088 -0.04 119.72 47. A(C 6,C 7,C 8) 120.54 -0.000664 0.15 120.69 48. A(C 8,C 7,H 16) 119.69 0.000753 -0.11 119.58 49. A(C 7,C 8,H 17) 119.56 0.000076 0.03 119.59 50. A(C 2,C 8,H 17) 118.35 -0.000309 0.08 118.43 51. A(C 2,C 8,C 7) 122.09 0.000233 -0.11 121.98 52. A(C 3,C 9,C 10) 122.11 0.000224 -0.12 122.00 53. A(C 10,C 9,H 20) 119.50 -0.000018 0.05 119.55 54. A(C 3,C 9,H 20) 118.38 -0.000206 0.07 118.45 55. A(C 9,C 10,C 11) 120.62 -0.000656 0.16 120.77 56. A(C 11,C 10,H 21) 119.73 -0.000131 -0.04 119.70 57. A(C 9,C 10,H 21) 119.65 0.000787 -0.12 119.53 58. A(C 10,C 11,C 12) 118.26 0.000532 -0.06 118.20 59. A(C 12,C 11,H 18) 120.80 -0.000177 0.05 120.85 60. A(C 10,C 11,H 18) 120.94 -0.000354 0.01 120.95 61. A(C 13,C 12,H 19) 118.68 0.000305 -0.00 118.67 62. A(C 11,C 12,H 19) 119.27 -0.000007 0.06 119.34 63. A(C 11,C 12,C 13) 122.03 -0.000298 -0.06 121.96 64. A(C 12,C 13,C 22) 121.20 -0.000324 0.48 121.69 65. A(C 3,C 13,C 22) 118.13 0.000228 -0.62 117.50 66. A(C 3,C 13,C 12) 120.45 0.000095 0.09 120.55 67. A(H 23,C 22,H 24) 105.13 -0.000260 0.33 105.46 68. A(C 13,C 22,H 24) 108.17 0.000272 -0.28 107.89 69. A(C 4,C 22,H 24) 108.11 0.000278 -0.28 107.83 70. A(C 13,C 22,H 23) 110.65 0.000325 0.26 110.91 71. A(C 4,C 22,H 23) 110.68 0.000329 0.31 110.99 72. A(C 4,C 22,C 13) 113.69 -0.000896 -0.31 113.38 73. D(C 8,C 2,C 1,C 3) 166.80 0.000322 -2.97 163.82 74. D(C 8,C 2,C 1,H 0) 1.26 0.000058 0.03 1.29 75. D(C 4,C 2,C 1,H 0) -176.86 0.000039 0.36 -176.50 76. D(C 4,C 2,C 1,C 3) -11.32 0.000303 -2.65 -13.97 77. D(C 13,C 3,C 1,H 0) 177.78 -0.000019 -0.36 177.42 78. D(C 9,C 3,C 1,C 2) -165.92 -0.000301 2.96 -162.97 79. D(C 9,C 3,C 1,H 0) -0.38 -0.000020 -0.06 -0.44 80. D(C 13,C 3,C 1,C 2) 12.23 -0.000300 2.66 14.89 81. D(C 22,C 4,C 2,C 8) 170.72 -0.000158 -0.68 170.04 82. D(C 22,C 4,C 2,C 1) -11.05 -0.000157 -0.99 -12.03 83. D(C 5,C 4,C 2,C 1) 174.66 -0.000056 -0.61 174.04 84. D(C 5,C 4,C 2,C 8) -3.58 -0.000058 -0.31 -3.89 85. D(C 6,C 5,C 4,C 22) -171.18 0.000094 0.70 -170.48 86. D(C 6,C 5,C 4,C 2) 2.94 0.000044 0.25 3.19 87. D(H 14,C 5,C 4,C 2) -178.99 0.000011 0.12 -178.86 88. D(H 14,C 5,C 4,C 22) 6.89 0.000062 0.58 7.47 89. D(H 15,C 6,C 5,H 14) 1.12 0.000044 0.01 1.13 90. D(H 15,C 6,C 5,C 4) 179.18 0.000015 -0.12 179.06 91. D(C 7,C 6,C 5,H 14) -178.34 0.000020 0.18 -178.16 92. D(C 7,C 6,C 5,C 4) -0.27 -0.000009 0.05 -0.23 93. D(H 16,C 7,C 6,H 15) -0.55 -0.000057 0.09 -0.46 94. D(H 16,C 7,C 6,C 5) 178.91 -0.000033 -0.08 178.83 95. D(C 8,C 7,C 6,H 15) 178.95 -0.000005 -0.10 178.85 96. D(C 8,C 7,C 6,C 5) -1.60 0.000020 -0.27 -1.87 97. D(C 2,C 8,C 7,H 16) -179.70 0.000014 0.01 -179.68 98. D(C 2,C 8,C 7,C 6) 0.81 -0.000034 0.20 1.01 99. D(H 17,C 8,C 2,C 4) -178.64 0.000056 0.06 -178.58 100. D(H 17,C 8,C 2,C 1) 3.18 0.000026 0.38 3.55 101. D(H 17,C 8,C 7,C 6) -178.78 -0.000037 0.23 -178.55 102. D(C 7,C 8,C 2,C 4) 1.77 0.000052 0.08 1.85 103. D(C 7,C 8,C 2,C 1) -176.42 0.000022 0.40 -176.02 104. D(H 17,C 8,C 7,H 16) 0.72 0.000011 0.03 0.75 105. D(H 20,C 9,C 3,C 13) 179.53 -0.000070 0.09 179.62 106. D(H 20,C 9,C 3,C 1) -2.24 -0.000057 -0.20 -2.44 107. D(C 10,C 9,C 3,C 13) -0.81 -0.000069 0.04 -0.78 108. D(C 10,C 9,C 3,C 1) 177.41 -0.000056 -0.26 177.16 109. D(H 21,C 10,C 9,H 20) -0.68 0.000006 -0.10 -0.78 110. D(H 21,C 10,C 9,C 3) 179.67 0.000006 -0.04 179.62 111. D(C 11,C 10,C 9,H 20) 178.86 0.000038 -0.26 178.60 112. D(C 11,C 10,C 9,C 3) -0.80 0.000038 -0.20 -1.00 113. D(H 18,C 11,C 10,H 21) 0.29 0.000070 -0.16 0.13 114. D(H 18,C 11,C 10,C 9) -179.25 0.000033 -0.00 -179.25 115. D(C 12,C 11,C 10,H 21) -179.53 0.000034 -0.01 -179.53 116. D(C 12,C 11,C 10,C 9) 0.94 -0.000002 0.15 1.09 117. D(H 19,C 12,C 11,H 18) -1.00 -0.000047 -0.01 -1.02 118. D(H 19,C 12,C 11,C 10) 178.81 -0.000012 -0.16 178.65 119. D(C 13,C 12,C 11,H 18) -179.24 -0.000046 0.22 -179.02 120. D(C 13,C 12,C 11,C 10) 0.58 -0.000011 0.07 0.65 121. D(C 22,C 13,C 12,H 19) -5.92 -0.000033 -0.60 -6.51 122. D(C 3,C 13,C 12,H 19) 179.52 -0.000026 -0.01 179.51 123. D(C 3,C 13,C 12,C 11) -2.24 -0.000032 -0.24 -2.48 124. D(C 22,C 13,C 3,C 9) -172.44 0.000106 0.70 -171.74 125. D(C 22,C 13,C 3,C 1) 9.28 0.000124 0.98 10.27 126. D(C 22,C 13,C 12,C 11) 172.32 -0.000039 -0.83 171.50 127. D(C 12,C 13,C 3,C 9) 2.29 0.000070 0.18 2.47 128. D(C 12,C 13,C 3,C 1) -175.99 0.000087 0.46 -175.52 129. D(H 24,C 22,C 4,C 5) 84.78 -0.000230 4.80 89.58 130. D(H 24,C 22,C 4,C 2) -89.47 -0.000164 5.20 -84.27 131. D(H 23,C 22,C 4,C 5) -29.86 -0.000252 4.40 -25.46 132. D(H 23,C 22,C 4,C 2) 155.89 -0.000186 4.80 160.69 133. D(C 13,C 22,C 4,C 5) -155.11 -0.000260 4.04 -151.07 134. D(C 4,C 22,C 13,C 3) -29.74 0.000239 -4.44 -34.18 135. D(C 13,C 22,C 4,C 2) 30.64 -0.000194 4.44 35.08 136. D(H 24,C 22,C 13,C 12) -84.35 0.000225 -4.67 -89.02 137. D(H 24,C 22,C 13,C 3) 90.34 0.000212 -5.21 85.13 138. D(H 23,C 22,C 13,C 12) 30.30 0.000242 -4.28 26.02 139. D(H 23,C 22,C 13,C 3) -155.01 0.000229 -4.82 -159.83 140. D(C 4,C 22,C 13,C 12) 155.57 0.000252 -3.90 151.67 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.079331 -0.843409 -0.279936 C 0.023053 0.238191 -0.306754 C 1.307289 0.800689 -0.140909 C -1.133106 1.030996 -0.136715 C 1.463638 2.214393 -0.096281 C 2.693372 2.774484 0.187191 C 3.833215 1.994285 0.374148 C 3.709769 0.610763 0.273306 C 2.481640 0.028666 0.033269 C -2.427210 0.490210 0.059027 C -3.528418 1.291683 0.279584 C -3.401051 2.677231 0.338469 C -2.136689 3.231340 0.145797 C -1.028004 2.449582 -0.111277 H 2.774303 3.858616 0.231960 H 4.792135 2.454867 0.580910 H 4.586407 -0.018326 0.395817 H 2.401722 -1.054282 -0.018603 H -4.261998 3.308618 0.523550 H -2.019772 4.312778 0.165858 H -2.545560 -0.590384 0.039564 H -4.503765 0.834709 0.418688 C 0.288641 3.050823 -0.502299 H 0.381948 4.070859 -0.119788 H 0.305126 3.146769 -1.604688 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.149913 -1.593813 -0.529002 1 C 6.0000 0 12.011 0.043564 0.450115 -0.579680 2 C 6.0000 0 12.011 2.470419 1.513084 -0.266280 3 C 6.0000 0 12.011 -2.141260 1.948300 -0.258354 4 C 6.0000 0 12.011 2.765875 4.184596 -0.181944 5 C 6.0000 0 12.011 5.089735 5.243015 0.353740 6 C 6.0000 0 12.011 7.243726 3.768652 0.707037 7 C 6.0000 0 12.011 7.010448 1.154175 0.516473 8 C 6.0000 0 12.011 4.689620 0.054171 0.062869 9 C 6.0000 0 12.011 -4.586761 0.926362 0.111544 10 C 6.0000 0 12.011 -6.667743 2.440926 0.528336 11 C 6.0000 0 12.011 -6.427054 5.059234 0.639614 12 C 6.0000 0 12.011 -4.037757 6.106347 0.275516 13 C 6.0000 0 12.011 -1.942645 4.629040 -0.210284 14 H 1.0000 0 1.008 5.242673 7.291728 0.438341 15 H 1.0000 0 1.008 9.055822 4.639026 1.097761 16 H 1.0000 0 1.008 8.667054 -0.034631 0.747986 17 H 1.0000 0 1.008 4.538597 -1.992305 -0.035154 18 H 1.0000 0 1.008 -8.054009 6.252381 0.989365 19 H 1.0000 0 1.008 -3.816816 8.149969 0.313426 20 H 1.0000 0 1.008 -4.810411 -1.115663 0.074764 21 H 1.0000 0 1.008 -8.510883 1.577371 0.791205 22 C 6.0000 0 12.011 0.545452 5.765221 -0.949208 23 H 1.0000 0 1.008 0.721778 7.692808 -0.226367 24 H 1.0000 0 1.008 0.576604 5.946532 -3.032421 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.086765830155 0.00000000 0.00000000 C 2 1 0 1.411797366498 118.64180576 0.00000000 C 2 1 3 1.412146193733 118.59705728 197.13866041 C 3 2 1 1.423022725072 119.96335605 183.51263098 C 5 3 2 1.380689414207 120.48422639 174.04930890 C 6 5 3 1.393881186206 121.92555653 3.18831093 C 7 6 5 1.392673626371 118.28493936 359.76973181 C 8 7 6 1.380128786788 120.69506307 358.13259458 C 4 2 1 1.416145898288 123.39590912 359.56096220 C 10 4 2 1.379733353593 121.97970921 177.15308555 C 11 10 4 1.392636164292 120.77696910 359.00297347 C 12 11 10 1.393832323526 118.20561985 1.08603118 C 13 12 11 1.380729819563 121.94031675 0.64812723 H 6 5 3 1.088070415372 118.61280772 181.13550252 H 7 6 5 1.083703852679 120.74962491 179.05674907 H 8 7 6 1.085935638594 119.72084439 178.82957979 H 9 8 7 1.087131553806 119.59475790 181.44761030 H 12 11 10 1.083574365559 120.94922302 180.75214863 H 13 12 11 1.087924983429 119.34776090 178.64710090 H 10 4 2 1.087229155605 118.45972236 357.55246375 H 11 10 4 1.086037499140 119.52728886 179.62311259 C 5 3 2 1.498361192047 117.38171974 347.99420494 H 23 5 3 1.093385906485 111.04257084 160.66686401 H 23 5 3 1.106679094461 107.85687195 275.73812502 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.053689790697 0.00000000 0.00000000 C 2 1 0 2.667910379273 118.64180576 0.00000000 C 2 1 3 2.668569567215 118.59705728 197.13866041 C 3 2 1 2.689123232732 119.96335605 183.51263098 C 5 3 2 2.609124868855 120.48422639 174.04930890 C 6 5 3 2.634053705155 121.92555653 3.18831093 C 7 6 5 2.631771747776 118.28493936 359.76973181 C 8 7 6 2.608065436570 120.69506307 358.13259458 C 4 2 1 2.676127913439 123.39590912 359.56096220 C 10 4 2 2.607318176128 121.97970921 177.15308555 C 11 10 4 2.631700954707 120.77696910 359.00297347 C 12 11 10 2.633961368071 118.20561985 1.08603118 C 13 12 11 2.609201223913 121.94031675 0.64812723 H 6 5 3 2.056155099474 118.61280772 181.13550252 H 7 6 5 2.047903491838 120.74962491 179.05674907 H 8 7 6 2.052120956008 119.72084439 178.82957979 H 9 8 7 2.054380908237 119.59475790 181.44761030 H 12 11 10 2.047658796645 120.94922302 180.75214863 H 13 12 11 2.055880272932 119.34776090 178.64710090 H 10 4 2 2.054565348908 118.45972236 357.55246375 H 11 10 4 2.052313444544 119.52728886 179.62311259 C 5 3 2 2.831492302665 117.38171974 347.99420494 H 23 5 3 2.066199921945 111.04257084 160.66686401 H 23 5 3 2.091320406668 107.85687195 275.73812502 ************************************************************ * 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 ... 6.361e-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 ... 0.029 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28901 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28901 Total number of batches ... 463 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 131.95 (66.64%) Average number of basis functions per batch ... 349.75 (69.95%) Average number of large shells per batch ... 101.39 (76.84%) Average number of large basis fcns per batch ... 264.44 (75.61%) Maximum spatial batch extension ... 7.75, 14.02, 16.37 au Average spatial batch extension ... 0.28, 0.35, 0.45 au Time for grid setup = 0.142 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10658 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10658 Total number of batches ... 178 Average number of points per batch ... 59 Average number of grid points per atom ... 426 Average number of shells per batch ... 137.62 (69.51%) Average number of basis functions per batch ... 366.54 (73.31%) Average number of large shells per batch ... 107.88 (78.38%) Average number of large basis fcns per batch ... 284.71 (77.67%) Maximum spatial batch extension ... 7.35, 12.53, 16.21 au Average spatial batch extension ... 0.38, 0.46, 0.69 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13406 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13406 Total number of batches ... 220 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 136.48 (68.93%) Average number of basis functions per batch ... 363.31 (72.66%) Average number of large shells per batch ... 106.79 (78.25%) Average number of large basis fcns per batch ... 281.00 (77.34%) Maximum spatial batch extension ... 7.35, 13.83, 18.42 au Average spatial batch extension ... 0.36, 0.48, 0.67 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25351 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25351 Total number of batches ... 407 Average number of points per batch ... 62 Average number of grid points per atom ... 1014 Average number of shells per batch ... 132.77 (67.06%) Average number of basis functions per batch ... 351.92 (70.38%) Average number of large shells per batch ... 102.96 (77.55%) Average number of large basis fcns per batch ... 269.23 (76.50%) Maximum spatial batch extension ... 7.72, 13.42, 18.92 au Average spatial batch extension ... 0.30, 0.34, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.452 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 770 GEPOL Volume ... 1518.3981 GEPOL Surface-area ... 783.6053 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 -539.1969823234 0.000000000000 0.00945335 0.00006840 0.0061277 0.009173487 1 -539.1979158780 -0.000933554602 0.00613906 0.00006557 0.0055187 0.008278863 2 -539.1994261981 -0.001510320108 0.01234013 0.00012559 0.0044137 0.006637786 3 -539.2011734633 -0.001747265252 0.02103613 0.00021800 0.0026492 0.003986739 *** 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 -539.20216430 -0.0009908364 0.000051 0.000051 0.000429 0.000004 *** Restarting incremental Fock matrix formation *** 5 -539.20216489 -0.0000005900 0.000026 0.000122 0.001011 0.000008 6 -539.20216483 0.0000000557 0.000053 0.000088 0.000181 0.000002 7 -539.20216493 -0.0000000935 0.000004 0.000019 0.000101 0.000001 8 -539.20216491 0.0000000163 0.000007 0.000017 0.000093 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110510 ( 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 ... 110510 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4420 Average number of shells per batch ... 124.10 (62.68%) Average number of basis functions per batch ... 326.59 (65.32%) Average number of large shells per batch ... 93.30 (75.18%) Average number of large basis fcns per batch ... 239.80 (73.42%) Maximum spatial batch extension ... 8.30, 14.15, 14.48 au Average spatial batch extension ... 0.20, 0.22, 0.26 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001814921 Integrated number of electrons ... 96.000072744 Previous integrated no of electrons ... 96.022475938 Old exchange energy = -8.916785209 Eh New exchange energy = -8.916708519 Eh Exchange energy change after final integration = 0.000076691 Eh Total energy after final integration = -539.200273317 Eh Final COS-X integration done in = 10.117 sec Total Energy : -539.20027332 Eh -14672.38537 eV Last Energy change ... -1.6902e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 10 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.200273316573 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000066191 0.000159976 0.000130779 2 C : -0.000022141 -0.000929930 -0.000037273 3 C : -0.000903706 0.001345612 -0.000085283 4 C : 0.001014625 0.001246926 -0.000102666 5 C : -0.000744806 -0.001136028 0.000718306 6 C : 0.000424349 0.000140850 -0.000009916 7 C : -0.000376353 0.000697384 -0.000200650 8 C : -0.000083837 -0.001323710 -0.000013026 9 C : 0.000856535 0.000168137 0.000076244 10 C : -0.000659997 0.000323559 0.000136966 11 C : -0.000174725 -0.001292253 0.000009698 12 C : 0.000522805 0.000674859 -0.000236259 13 C : -0.000300303 0.000247041 0.000017882 14 C : 0.000168031 -0.001178333 0.000702835 15 H : -0.000001366 -0.000022150 0.000094474 16 H : 0.000034035 -0.000099567 0.000068564 17 H : 0.000151948 0.000295440 -0.000029920 18 H : -0.000255130 0.000014278 -0.000076201 19 H : -0.000057566 -0.000033361 0.000118909 20 H : -0.000066477 0.000012583 0.000085675 21 H : 0.000131642 0.000007313 -0.000039550 22 H : -0.000135262 0.000408212 0.000023868 23 C : 0.000358336 0.000242417 -0.000815872 24 H : -0.000086211 -0.000109715 -0.000177015 25 H : 0.000062591 0.000577336 -0.000049349 Difference to translation invariance: : -0.0002091733 0.0004368744 0.0003112221 Norm of the cartesian gradient ... 0.0043234247 RMS gradient ... 0.0004992261 MAX gradient ... 0.0013456121 ------- TIMINGS ------- Total SCF gradient time ... 18.924 sec One electron gradient .... 0.217 sec ( 1.1%) Prescreening matrices .... 0.212 sec ( 1.1%) RI-J Coulomb gradient .... 1.782 sec ( 9.4%) COSX gradient .... 10.204 sec ( 53.9%) XC gradient .... 4.276 sec ( 22.6%) CPCM gradient .... 1.599 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.578 sec ( 8.3%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.200273317 Eh Current gradient norm .... 0.004323425 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 .... 0.998661834 Lowest eigenvalues of augmented Hessian: -0.000041061 0.002398129 0.006843399 0.017797928 0.018937380 Length of the computed step .... 0.051785261 The final length of the internal step .... 0.051785261 Converting the step to cartesian space: Initial RMS(Int)= 0.0043766533 Transforming coordinates: Iter 0: RMS(Cart)= 0.0119097129 RMS(Int)= 0.0043603526 Iter 1: RMS(Cart)= 0.0000727707 RMS(Int)= 0.0000222645 Iter 2: RMS(Cart)= 0.0000005101 RMS(Int)= 0.0000001770 Iter 3: RMS(Cart)= 0.0000000055 RMS(Int)= 0.0000000017 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004391492 0.0000050000 NO RMS gradient 0.0002132069 0.0001000000 NO MAX gradient 0.0006593889 0.0003000000 NO RMS step 0.0043766533 0.0020000000 NO MAX step 0.0162862031 0.0040000000 NO ........................................................ Max(Bonds) 0.0012 Max(Angles) 0.25 Max(Dihed) 0.93 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) 1.0868 -0.000131 0.0004 1.0871 2. B(C 2,C 1) 1.4118 -0.000184 0.0004 1.4122 3. B(C 3,C 1) 1.4121 -0.000132 0.0002 1.4123 4. B(C 4,C 2) 1.4230 -0.000643 0.0012 1.4243 5. B(C 5,C 4) 1.3807 0.000281 -0.0006 1.3801 6. B(C 6,C 5) 1.3939 -0.000198 0.0005 1.3944 7. B(C 7,C 6) 1.3927 0.000535 -0.0005 1.3922 8. B(C 8,C 7) 1.3801 -0.000252 0.0004 1.3805 9. B(C 8,C 2) 1.4161 0.000630 -0.0008 1.4153 10. B(C 9,C 3) 1.4161 0.000556 -0.0006 1.4155 11. B(C 10,C 9) 1.3797 -0.000257 0.0004 1.3801 12. B(C 11,C 10) 1.3926 0.000524 -0.0005 1.3921 13. B(C 12,C 11) 1.3938 -0.000223 0.0006 1.3944 14. B(C 13,C 12) 1.3807 0.000263 -0.0006 1.3801 15. B(C 13,C 3) 1.4227 -0.000628 0.0012 1.4239 16. B(H 14,C 5) 1.0881 -0.000017 0.0001 1.0882 17. B(H 15,C 6) 1.0837 0.000009 -0.0000 1.0837 18. B(H 16,C 7) 1.0859 -0.000044 0.0001 1.0861 19. B(H 17,C 8) 1.0871 0.000008 0.0000 1.0872 20. B(H 18,C 11) 1.0836 0.000018 -0.0000 1.0835 21. B(H 19,C 12) 1.0879 -0.000027 0.0001 1.0880 22. B(H 20,C 9) 1.0872 0.000013 0.0000 1.0873 23. B(H 21,C 10) 1.0860 -0.000041 0.0001 1.0862 24. B(C 22,C 13) 1.4993 0.000201 -0.0009 1.4984 25. B(C 22,C 4) 1.4984 0.000001 -0.0006 1.4978 26. B(H 23,C 22) 1.0934 -0.000198 0.0006 1.0940 27. B(H 24,C 22) 1.1067 0.000120 -0.0001 1.1065 28. A(H 0,C 1,C 2) 118.64 0.000314 -0.18 118.46 29. A(H 0,C 1,C 3) 118.60 0.000220 -0.14 118.45 30. A(C 2,C 1,C 3) 120.46 -0.000571 0.03 120.49 31. A(C 1,C 2,C 4) 119.96 0.000292 -0.15 119.81 32. A(C 4,C 2,C 8) 116.53 -0.000001 -0.02 116.51 33. A(C 1,C 2,C 8) 123.48 -0.000291 0.17 123.64 34. A(C 1,C 3,C 13) 120.10 0.000342 -0.17 119.93 35. A(C 1,C 3,C 9) 123.40 -0.000371 0.19 123.58 36. A(C 9,C 3,C 13) 116.47 0.000029 -0.02 116.45 37. A(C 2,C 4,C 5) 120.48 0.000014 0.04 120.52 38. A(C 5,C 4,C 22) 121.85 -0.000298 0.22 122.06 39. A(C 2,C 4,C 22) 117.38 0.000271 -0.25 117.13 40. A(C 4,C 5,C 6) 121.93 0.000012 -0.01 121.91 41. A(C 4,C 5,H 14) 118.61 0.000003 -0.01 118.60 42. A(C 6,C 5,H 14) 119.43 -0.000016 0.02 119.45 43. A(C 5,C 6,C 7) 118.28 0.000171 -0.06 118.23 44. A(C 7,C 6,H 15) 120.96 -0.000178 0.05 121.01 45. A(C 5,C 6,H 15) 120.75 0.000007 0.01 120.76 46. A(C 6,C 7,H 16) 119.72 -0.000161 0.03 119.75 47. A(C 6,C 7,C 8) 120.70 -0.000390 0.11 120.80 48. A(C 8,C 7,H 16) 119.58 0.000552 -0.14 119.44 49. A(C 7,C 8,H 17) 119.59 0.000146 -0.02 119.57 50. A(C 2,C 8,H 17) 118.44 -0.000337 0.08 118.52 51. A(C 2,C 8,C 7) 121.96 0.000192 -0.06 121.91 52. A(C 3,C 9,C 10) 121.98 0.000160 -0.05 121.93 53. A(C 10,C 9,H 20) 119.56 0.000088 -0.00 119.56 54. A(C 3,C 9,H 20) 118.46 -0.000248 0.06 118.52 55. A(C 9,C 10,C 11) 120.78 -0.000379 0.11 120.89 56. A(C 11,C 10,H 21) 119.69 -0.000197 0.04 119.73 57. A(C 9,C 10,H 21) 119.53 0.000576 -0.14 119.38 58. A(C 10,C 11,C 12) 118.21 0.000192 -0.07 118.14 59. A(C 12,C 11,H 18) 120.84 0.000011 0.02 120.86 60. A(C 10,C 11,H 18) 120.95 -0.000203 0.05 121.00 61. A(C 13,C 12,H 19) 118.68 0.000097 -0.03 118.65 62. A(C 11,C 12,H 19) 119.35 -0.000075 0.03 119.38 63. A(C 11,C 12,C 13) 121.94 -0.000022 -0.00 121.94 64. A(C 12,C 13,C 22) 121.78 -0.000201 0.18 121.96 65. A(C 3,C 13,C 22) 117.39 0.000174 -0.22 117.17 66. A(C 3,C 13,C 12) 120.57 0.000018 0.03 120.60 67. A(H 23,C 22,H 24) 105.45 -0.000314 0.17 105.62 68. A(C 13,C 22,H 24) 107.92 0.000342 -0.17 107.75 69. A(C 4,C 22,H 24) 107.86 0.000303 -0.16 107.69 70. A(C 13,C 22,H 23) 110.97 0.000110 0.10 111.07 71. A(C 4,C 22,H 23) 111.04 0.000254 0.08 111.12 72. A(C 4,C 22,C 13) 113.21 -0.000659 -0.02 113.20 73. D(C 8,C 2,C 1,C 3) 163.84 0.000006 -0.90 162.93 74. D(C 8,C 2,C 1,H 0) 1.30 0.000101 0.03 1.33 75. D(C 4,C 2,C 1,H 0) -176.49 0.000102 0.12 -176.37 76. D(C 4,C 2,C 1,C 3) -13.95 0.000007 -0.81 -14.76 77. D(C 13,C 3,C 1,H 0) 177.42 -0.000062 -0.25 177.17 78. D(C 9,C 3,C 1,C 2) -162.98 0.000021 0.75 -162.23 79. D(C 9,C 3,C 1,H 0) -0.44 -0.000058 -0.19 -0.63 80. D(C 13,C 3,C 1,C 2) 14.88 0.000018 0.69 15.57 81. D(C 22,C 4,C 2,C 8) 170.05 -0.000194 0.48 170.53 82. D(C 22,C 4,C 2,C 1) -12.01 -0.000202 0.39 -11.61 83. D(C 5,C 4,C 2,C 1) 174.05 -0.000053 -0.04 174.01 84. D(C 5,C 4,C 2,C 8) -3.89 -0.000046 0.05 -3.84 85. D(C 6,C 5,C 4,C 22) -170.48 0.000173 -0.44 -170.92 86. D(C 6,C 5,C 4,C 2) 3.19 0.000053 -0.05 3.13 87. D(H 14,C 5,C 4,C 2) -178.86 0.000027 -0.01 -178.87 88. D(H 14,C 5,C 4,C 22) 7.47 0.000146 -0.39 7.07 89. D(H 15,C 6,C 5,H 14) 1.13 0.000028 -0.08 1.04 90. D(H 15,C 6,C 5,C 4) 179.06 0.000001 -0.04 179.02 91. D(C 7,C 6,C 5,H 14) -178.16 0.000012 -0.01 -178.17 92. D(C 7,C 6,C 5,C 4) -0.23 -0.000014 0.03 -0.20 93. D(H 16,C 7,C 6,H 15) -0.46 -0.000046 0.16 -0.30 94. D(H 16,C 7,C 6,C 5) 178.83 -0.000029 0.09 178.92 95. D(C 8,C 7,C 6,H 15) 178.85 -0.000027 0.06 178.90 96. D(C 8,C 7,C 6,C 5) -1.87 -0.000010 -0.02 -1.88 97. D(C 2,C 8,C 7,H 16) -179.68 0.000029 -0.08 -179.77 98. D(C 2,C 8,C 7,C 6) 1.01 0.000014 0.02 1.03 99. D(H 17,C 8,C 2,C 4) -178.58 0.000032 -0.10 -178.68 100. D(H 17,C 8,C 2,C 1) 3.56 0.000026 -0.00 3.56 101. D(H 17,C 8,C 7,C 6) -178.55 -0.000002 0.08 -178.47 102. D(C 7,C 8,C 2,C 4) 1.85 0.000014 -0.04 1.81 103. D(C 7,C 8,C 2,C 1) -176.01 0.000008 0.06 -175.95 104. D(H 17,C 8,C 7,H 16) 0.75 0.000013 -0.02 0.73 105. D(H 20,C 9,C 3,C 13) 179.62 -0.000008 0.06 179.68 106. D(H 20,C 9,C 3,C 1) -2.45 -0.000005 0.00 -2.45 107. D(C 10,C 9,C 3,C 13) -0.78 0.000011 -0.01 -0.79 108. D(C 10,C 9,C 3,C 1) 177.15 0.000014 -0.07 177.08 109. D(H 21,C 10,C 9,H 20) -0.78 0.000004 -0.03 -0.81 110. D(H 21,C 10,C 9,C 3) 179.62 -0.000015 0.04 179.66 111. D(C 11,C 10,C 9,H 20) 178.60 0.000009 -0.09 178.51 112. D(C 11,C 10,C 9,C 3) -1.00 -0.000010 -0.02 -1.02 113. D(H 18,C 11,C 10,H 21) 0.13 0.000044 -0.17 -0.03 114. D(H 18,C 11,C 10,C 9) -179.25 0.000035 -0.10 -179.35 115. D(C 12,C 11,C 10,H 21) -179.54 0.000000 -0.02 -179.55 116. D(C 12,C 11,C 10,C 9) 1.09 -0.000009 0.04 1.13 117. D(H 19,C 12,C 11,H 18) -1.02 -0.000038 0.11 -0.91 118. D(H 19,C 12,C 11,C 10) 178.65 0.000005 -0.04 178.61 119. D(C 13,C 12,C 11,H 18) -179.02 -0.000021 0.11 -178.91 120. D(C 13,C 12,C 11,C 10) 0.65 0.000022 -0.04 0.61 121. D(C 22,C 13,C 12,H 19) -6.52 -0.000092 0.20 -6.32 122. D(C 3,C 13,C 12,H 19) 179.51 -0.000007 0.00 179.51 123. D(C 3,C 13,C 12,C 11) -2.48 -0.000027 0.00 -2.47 124. D(C 22,C 13,C 3,C 9) -171.76 0.000112 -0.21 -171.97 125. D(C 22,C 13,C 3,C 1) 10.24 0.000125 -0.16 10.08 126. D(C 22,C 13,C 12,C 11) 171.50 -0.000113 0.20 171.69 127. D(C 12,C 13,C 3,C 9) 2.47 0.000009 0.02 2.49 128. D(C 12,C 13,C 3,C 1) -175.53 0.000021 0.07 -175.46 129. D(H 24,C 22,C 4,C 5) 89.60 -0.000200 0.93 90.53 130. D(H 24,C 22,C 4,C 2) -84.26 -0.000070 0.52 -83.74 131. D(H 23,C 22,C 4,C 5) -25.48 -0.000135 0.78 -24.70 132. D(H 23,C 22,C 4,C 2) 160.67 -0.000004 0.36 161.03 133. D(C 13,C 22,C 4,C 5) -151.08 0.000028 0.60 -150.48 134. D(C 4,C 22,C 13,C 3) -34.17 -0.000107 -0.31 -34.48 135. D(C 13,C 22,C 4,C 2) 35.07 0.000158 0.19 35.25 136. D(H 24,C 22,C 13,C 12) -89.03 0.000190 -0.86 -89.89 137. D(H 24,C 22,C 13,C 3) 85.12 0.000099 -0.64 84.49 138. D(H 23,C 22,C 13,C 12) 26.03 0.000069 -0.69 25.34 139. D(H 23,C 22,C 13,C 3) -159.81 -0.000022 -0.47 -160.28 140. D(C 4,C 22,C 13,C 12) 151.67 -0.000016 -0.52 151.15 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.078607 -0.841097 -0.295562 C 0.023314 0.240877 -0.324455 C 1.307837 0.800591 -0.150329 C -1.133489 1.030630 -0.145723 C 1.464580 2.215601 -0.105241 C 2.691834 2.775568 0.186476 C 3.830510 1.995119 0.383026 C 3.706257 0.612274 0.282304 C 2.480025 0.028973 0.033603 C -2.425965 0.490125 0.057025 C -3.524980 1.292559 0.286894 C -3.398024 2.677405 0.349200 C -2.134220 3.231542 0.149042 C -1.028050 2.450370 -0.117440 H 2.772231 3.859857 0.231079 H 4.788178 2.455566 0.595650 H 4.580741 -0.018345 0.413354 H 2.401477 -1.054192 -0.016409 H -4.257819 3.308589 0.539956 H -2.016149 4.312929 0.170806 H -2.545719 -0.590329 0.036826 H -4.498852 0.833874 0.431680 C 0.288026 3.049064 -0.511650 H 0.382039 4.072031 -0.135429 H 0.302180 3.134569 -1.614798 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.148545 -1.589443 -0.558532 1 C 6.0000 0 12.011 0.044056 0.455192 -0.613130 2 C 6.0000 0 12.011 2.471454 1.512897 -0.284080 3 C 6.0000 0 12.011 -2.141983 1.947609 -0.275377 4 C 6.0000 0 12.011 2.767655 4.186879 -0.198876 5 C 6.0000 0 12.011 5.086829 5.245064 0.352389 6 C 6.0000 0 12.011 7.238615 3.770228 0.723815 7 C 6.0000 0 12.011 7.003811 1.157029 0.533477 8 C 6.0000 0 12.011 4.686567 0.054751 0.063500 9 C 6.0000 0 12.011 -4.584409 0.926201 0.107761 10 C 6.0000 0 12.011 -6.661247 2.442582 0.542151 11 C 6.0000 0 12.011 -6.421334 5.059563 0.659893 12 C 6.0000 0 12.011 -4.033092 6.106730 0.281649 13 C 6.0000 0 12.011 -1.942732 4.630528 -0.221930 14 H 1.0000 0 1.008 5.238758 7.294073 0.436675 15 H 1.0000 0 1.008 9.048345 4.640347 1.125615 16 H 1.0000 0 1.008 8.656346 -0.034667 0.781126 17 H 1.0000 0 1.008 4.538133 -1.992133 -0.031008 18 H 1.0000 0 1.008 -8.046112 6.252327 1.020370 19 H 1.0000 0 1.008 -3.809969 8.150255 0.322776 20 H 1.0000 0 1.008 -4.810711 -1.115561 0.069592 21 H 1.0000 0 1.008 -8.501598 1.575794 0.815757 22 C 6.0000 0 12.011 0.544290 5.761896 -0.966878 23 H 1.0000 0 1.008 0.721948 7.695023 -0.255923 24 H 1.0000 0 1.008 0.571038 5.923477 -3.051527 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.087148427975 0.00000000 0.00000000 C 2 1 0 1.411948700182 118.45947971 0.00000000 C 2 1 3 1.412035955721 118.45516349 198.01710966 C 3 2 1 1.424378866051 119.85587395 183.63366301 C 5 3 2 1.380150433270 120.50433879 174.02018578 C 6 5 3 1.394387428844 121.92786673 3.13733935 C 7 6 5 1.392064938641 118.22351829 359.79852588 C 8 7 6 1.380484398399 120.80076894 358.11784367 C 4 2 1 1.415537862797 123.54484319 359.36784390 C 10 4 2 1.380063470960 121.93508406 177.08994555 C 11 10 4 1.392049122846 120.88161628 358.98175491 C 12 11 10 1.394392535934 118.13707844 1.13101512 C 13 12 11 1.380165411762 121.95152388 0.61375113 H 6 5 3 1.088180057267 118.59659408 181.13176312 H 7 6 5 1.083673370151 120.76384989 179.01714439 H 8 7 6 1.086082993872 119.74836037 178.91852912 H 9 8 7 1.087159896067 119.56729281 181.52458798 H 12 11 10 1.083525819242 120.99903386 180.65114680 H 13 12 11 1.088030974773 119.37087651 178.61359903 H 10 4 2 1.087257980573 118.51280495 357.55819099 H 11 10 4 1.086176807015 119.38494321 179.66394220 C 5 3 2 1.498034947957 117.23856301 348.36908891 H 23 5 3 1.094002563056 111.06674692 161.05484896 H 23 5 3 1.106547728944 107.66234799 276.25154765 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.054412795796 0.00000000 0.00000000 C 2 1 0 2.668196358490 118.45947971 0.00000000 C 2 1 3 2.668361247562 118.45516349 198.01710966 C 3 2 1 2.691685967782 119.85587395 183.63366301 C 5 3 2 2.608106342492 120.50433879 174.02018578 C 6 5 3 2.635010365097 121.92786673 3.13733935 C 7 6 5 2.630621494665 118.22351829 359.79852588 C 8 7 6 2.608737445124 120.80076894 358.11784367 C 4 2 1 2.674978892882 123.54484319 359.36784390 C 10 4 2 2.607942007544 121.93508406 177.08994555 C 11 10 4 2.630591607145 120.88161628 358.98175491 C 12 11 10 2.635020016098 118.13707844 1.13101512 C 13 12 11 2.608134647741 121.95152388 0.61375113 H 6 5 3 2.056362292630 118.59659408 181.13176312 H 7 6 5 2.047845888210 120.76384989 179.01714439 H 8 7 6 2.052399417128 119.74836037 178.91852912 H 9 8 7 2.054434467348 119.56729281 181.52458798 H 12 11 10 2.047567057401 120.99903386 180.65114680 H 13 12 11 2.056080567544 119.37087651 178.61359903 H 10 4 2 2.054619820202 118.51280495 357.55819099 H 11 10 4 2.052576698275 119.38494321 179.66394220 C 5 3 2 2.830875790682 117.23856301 348.36908891 H 23 5 3 2.067365233983 111.06674692 161.05484896 H 23 5 3 2.091072161816 107.66234799 276.25154765 ************************************************************ * 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 ... 6.370e-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 ... 0.031 sec Total time needed ... 0.076 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28904 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28904 Total number of batches ... 463 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 132.15 (66.74%) Average number of basis functions per batch ... 351.10 (70.22%) Average number of large shells per batch ... 101.42 (76.75%) Average number of large basis fcns per batch ... 264.14 (75.23%) Maximum spatial batch extension ... 7.74, 14.02, 16.36 au Average spatial batch extension ... 0.29, 0.34, 0.45 au Time for grid setup = 0.147 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10655 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10655 Total number of batches ... 178 Average number of points per batch ... 59 Average number of grid points per atom ... 426 Average number of shells per batch ... 137.04 (69.21%) Average number of basis functions per batch ... 364.46 (72.89%) Average number of large shells per batch ... 107.50 (78.44%) Average number of large basis fcns per batch ... 283.42 (77.76%) Maximum spatial batch extension ... 7.35, 12.54, 16.75 au Average spatial batch extension ... 0.38, 0.45, 0.68 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13406 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13406 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 137.21 (69.30%) Average number of basis functions per batch ... 365.14 (73.03%) Average number of large shells per batch ... 107.55 (78.39%) Average number of large basis fcns per batch ... 283.21 (77.56%) Maximum spatial batch extension ... 7.35, 13.83, 18.42 au Average spatial batch extension ... 0.37, 0.48, 0.68 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25352 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25352 Total number of batches ... 407 Average number of points per batch ... 62 Average number of grid points per atom ... 1014 Average number of shells per batch ... 132.81 (67.07%) Average number of basis functions per batch ... 352.27 (70.45%) Average number of large shells per batch ... 102.83 (77.43%) Average number of large basis fcns per batch ... 268.79 (76.30%) Maximum spatial batch extension ... 7.92, 13.42, 18.92 au Average spatial batch extension ... 0.30, 0.34, 0.49 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 = 0.454 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 770 GEPOL Volume ... 1518.2925 GEPOL Surface-area ... 783.5722 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 -539.2020419433 0.000000000000 0.00089162 0.00000900 0.0013729 0.001942718 1 -539.2020826726 -0.000040729208 0.00144413 0.00001583 0.0012386 0.001753145 2 -539.2021482355 -0.000065562971 0.00230200 0.00002546 0.0009881 0.001406139 3 -539.2022245344 -0.000076298884 0.00354498 0.00003842 0.0005906 0.000843974 *** 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 -539.20226772 -0.0000431840 0.000017 0.000017 0.000055 0.000000 *** Restarting incremental Fock matrix formation *** 5 -539.20226777 -0.0000000508 0.000004 0.000027 0.000033 0.000000 6 -539.20226779 -0.0000000173 0.000008 0.000016 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110528 ( 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 ... 110528 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 124.06 (62.66%) Average number of basis functions per batch ... 326.35 (65.27%) Average number of large shells per batch ... 93.52 (75.38%) Average number of large basis fcns per batch ... 240.60 (73.72%) Maximum spatial batch extension ... 8.54, 14.15, 14.58 au Average spatial batch extension ... 0.21, 0.22, 0.27 au Final grid set up in 0.8 sec Final integration ... done ( 1.3 sec) Change in XC energy ... 0.001843452 Integrated number of electrons ... 96.000068829 Previous integrated no of electrons ... 96.022588797 Old exchange energy = -8.916716279 Eh New exchange energy = -8.916638059 Eh Exchange energy change after final integration = 0.000078220 Eh Total energy after final integration = -539.200346129 Eh Final COS-X integration done in = 10.162 sec Total Energy : -539.20034613 Eh -14672.38735 eV Last Energy change ... -1.3642e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 0 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.200346128522 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000047639 0.000049635 0.000204426 2 C : -0.000032100 0.000137227 -0.000507515 3 C : -0.000689462 -0.000088155 0.000068488 4 C : 0.000643039 -0.000076365 0.000068221 5 C : -0.000203715 0.000142679 0.000062397 6 C : 0.000171671 -0.000149797 -0.000072881 7 C : 0.000046696 0.000435636 0.000068313 8 C : -0.000311747 -0.000638774 -0.000087971 9 C : 0.000649482 0.000126355 0.000191031 10 C : -0.000584922 0.000244110 0.000178367 11 C : 0.000170479 -0.000655665 -0.000082328 12 C : 0.000023615 0.000500785 0.000047482 13 C : -0.000053737 -0.000081229 -0.000026025 14 C : 0.000097104 0.000035490 0.000164219 15 H : -0.000028000 0.000039306 0.000039824 16 H : 0.000039723 -0.000078548 0.000053452 17 H : 0.000119153 0.000154861 -0.000005923 18 H : -0.000212843 -0.000022178 -0.000064664 19 H : -0.000059462 -0.000018266 0.000067022 20 H : -0.000006619 0.000058959 0.000041011 21 H : 0.000121828 -0.000025979 -0.000018477 22 H : -0.000121244 0.000250986 0.000027945 23 C : 0.000083707 -0.000364730 -0.000279541 24 H : -0.000039830 0.000266934 0.000097305 25 H : 0.000034238 0.000208727 0.000079323 Difference to translation invariance: : -0.0001905871 0.0004520048 0.0003135011 Norm of the cartesian gradient ... 0.0020749506 RMS gradient ... 0.0002395947 MAX gradient ... 0.0006894619 ------- TIMINGS ------- Total SCF gradient time ... 19.232 sec One electron gradient .... 0.220 sec ( 1.1%) Prescreening matrices .... 0.213 sec ( 1.1%) RI-J Coulomb gradient .... 1.805 sec ( 9.4%) COSX gradient .... 10.313 sec ( 53.6%) XC gradient .... 4.209 sec ( 21.9%) CPCM gradient .... 1.647 sec ( 8.6%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.627 sec ( 8.5%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.200346129 Eh Current gradient norm .... 0.002074951 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 .... 0.998996436 Lowest eigenvalues of augmented Hessian: -0.000014075 0.002146521 0.009431570 0.017796282 0.018771265 Length of the computed step .... 0.044834740 The final length of the internal step .... 0.044834740 Converting the step to cartesian space: Initial RMS(Int)= 0.0037892271 Transforming coordinates: Iter 0: RMS(Cart)= 0.0059258954 RMS(Int)= 0.0037733992 Iter 1: RMS(Cart)= 0.0000250636 RMS(Int)= 0.0000178030 Iter 2: RMS(Cart)= 0.0000002896 RMS(Int)= 0.0000002291 Iter 3: RMS(Cart)= 0.0000000032 RMS(Int)= 0.0000000026 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000728119 0.0000050000 NO RMS gradient 0.0000998955 0.0001000000 YES MAX gradient 0.0003638384 0.0003000000 NO RMS step 0.0037892271 0.0020000000 NO MAX step 0.0161310287 0.0040000000 NO ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.12 Max(Dihed) 0.92 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0871 -0.000020 0.0001 1.0872 2. B(C 2,C 1) 1.4119 -0.000210 0.0002 1.4121 3. B(C 3,C 1) 1.4120 -0.000252 0.0002 1.4123 4. B(C 4,C 2) 1.4244 0.000118 0.0001 1.4245 5. B(C 5,C 4) 1.3802 0.000130 -0.0002 1.3800 6. B(C 6,C 5) 1.3944 -0.000011 0.0001 1.3945 7. B(C 7,C 6) 1.3921 0.000314 -0.0005 1.3916 8. B(C 8,C 7) 1.3805 -0.000158 0.0002 1.3807 9. B(C 8,C 2) 1.4154 0.000364 -0.0006 1.4148 10. B(C 9,C 3) 1.4155 0.000355 -0.0005 1.4150 11. B(C 10,C 9) 1.3801 -0.000170 0.0003 1.3803 12. B(C 11,C 10) 1.3920 0.000306 -0.0005 1.3916 13. B(C 12,C 11) 1.3944 -0.000002 0.0001 1.3945 14. B(C 13,C 12) 1.3802 0.000086 -0.0001 1.3801 15. B(C 13,C 3) 1.4239 0.000041 0.0002 1.4241 16. B(H 14,C 5) 1.0882 0.000038 -0.0001 1.0881 17. B(H 15,C 6) 1.0837 0.000019 -0.0000 1.0837 18. B(H 16,C 7) 1.0861 0.000013 0.0000 1.0861 19. B(H 17,C 8) 1.0872 0.000041 -0.0001 1.0871 20. B(H 18,C 11) 1.0835 0.000020 -0.0000 1.0835 21. B(H 19,C 12) 1.0880 0.000026 -0.0000 1.0880 22. B(H 20,C 9) 1.0873 0.000046 -0.0001 1.0872 23. B(H 21,C 10) 1.0862 0.000013 0.0000 1.0862 24. B(C 22,C 13) 1.4986 0.000019 -0.0001 1.4985 25. B(C 22,C 4) 1.4980 -0.000047 0.0001 1.4981 26. B(H 23,C 22) 1.0940 0.000252 -0.0004 1.0936 27. B(H 24,C 22) 1.1065 -0.000042 0.0001 1.1066 28. A(H 0,C 1,C 2) 118.46 0.000050 -0.00 118.46 29. A(H 0,C 1,C 3) 118.46 -0.000000 0.01 118.46 30. A(C 2,C 1,C 3) 120.53 -0.000112 0.08 120.61 31. A(C 1,C 2,C 4) 119.86 0.000073 -0.03 119.83 32. A(C 4,C 2,C 8) 116.51 -0.000086 0.03 116.54 33. A(C 1,C 2,C 8) 123.60 0.000012 -0.00 123.60 34. A(C 1,C 3,C 13) 119.97 0.000101 -0.03 119.93 35. A(C 1,C 3,C 9) 123.54 -0.000045 0.01 123.55 36. A(C 9,C 3,C 13) 116.45 -0.000056 0.02 116.48 37. A(C 2,C 4,C 5) 120.50 -0.000042 -0.00 120.50 38. A(C 5,C 4,C 22) 122.01 0.000018 -0.00 122.00 39. A(C 2,C 4,C 22) 117.24 0.000025 0.02 117.26 40. A(C 4,C 5,C 6) 121.93 0.000101 -0.02 121.91 41. A(C 4,C 5,H 14) 118.60 -0.000085 0.02 118.61 42. A(C 6,C 5,H 14) 119.45 -0.000015 0.00 119.45 43. A(C 5,C 6,C 7) 118.22 -0.000026 0.00 118.23 44. A(C 7,C 6,H 15) 121.01 -0.000064 0.02 121.03 45. A(C 5,C 6,H 15) 120.76 0.000090 -0.02 120.74 46. A(C 6,C 7,H 16) 119.75 -0.000195 0.05 119.80 47. A(C 6,C 7,C 8) 120.80 -0.000052 0.02 120.83 48. A(C 8,C 7,H 16) 119.45 0.000246 -0.07 119.37 49. A(C 7,C 8,H 17) 119.57 0.000144 -0.04 119.53 50. A(C 2,C 8,H 17) 118.51 -0.000248 0.07 118.59 51. A(C 2,C 8,C 7) 121.92 0.000104 -0.04 121.88 52. A(C 3,C 9,C 10) 121.94 0.000078 -0.03 121.91 53. A(C 10,C 9,H 20) 119.55 0.000116 -0.03 119.52 54. A(C 3,C 9,H 20) 118.51 -0.000195 0.06 118.57 55. A(C 9,C 10,C 11) 120.88 -0.000056 0.02 120.90 56. A(C 11,C 10,H 21) 119.73 -0.000209 0.05 119.78 57. A(C 9,C 10,H 21) 119.38 0.000265 -0.08 119.31 58. A(C 10,C 11,C 12) 118.14 -0.000020 0.00 118.14 59. A(C 12,C 11,H 18) 120.86 0.000102 -0.03 120.84 60. A(C 10,C 11,H 18) 121.00 -0.000081 0.02 121.02 61. A(C 13,C 12,H 19) 118.65 -0.000021 0.00 118.65 62. A(C 11,C 12,H 19) 119.37 -0.000063 0.01 119.38 63. A(C 11,C 12,C 13) 121.95 0.000084 -0.01 121.94 64. A(C 12,C 13,C 22) 121.91 0.000004 -0.00 121.90 65. A(C 3,C 13,C 22) 117.27 0.000026 0.02 117.28 66. A(C 3,C 13,C 12) 120.59 -0.000030 -0.01 120.58 67. A(H 23,C 22,H 24) 105.63 -0.000093 0.07 105.71 68. A(C 13,C 22,H 24) 107.72 0.000120 -0.12 107.60 69. A(C 4,C 22,H 24) 107.66 0.000090 -0.11 107.56 70. A(C 13,C 22,H 23) 111.01 -0.000015 0.06 111.07 71. A(C 4,C 22,H 23) 111.07 0.000092 0.01 111.08 72. A(C 4,C 22,C 13) 113.33 -0.000183 0.09 113.42 73. D(C 8,C 2,C 1,C 3) 162.93 -0.000122 0.04 162.97 74. D(C 8,C 2,C 1,H 0) 1.33 0.000093 -0.92 0.41 75. D(C 4,C 2,C 1,H 0) -176.37 0.000109 -0.80 -177.17 76. D(C 4,C 2,C 1,C 3) -14.77 -0.000106 0.16 -14.61 77. D(C 13,C 3,C 1,H 0) 177.17 -0.000096 0.77 177.95 78. D(C 9,C 3,C 1,C 2) -162.23 0.000113 -0.06 -162.29 79. D(C 9,C 3,C 1,H 0) -0.63 -0.000093 0.90 0.26 80. D(C 13,C 3,C 1,C 2) 15.58 0.000110 -0.18 15.40 81. D(C 22,C 4,C 2,C 8) 170.51 0.000008 -0.18 170.34 82. D(C 22,C 4,C 2,C 1) -11.63 -0.000005 -0.29 -11.92 83. D(C 5,C 4,C 2,C 1) 174.02 -0.000015 -0.20 173.82 84. D(C 5,C 4,C 2,C 8) -3.84 -0.000002 -0.09 -3.93 85. D(C 6,C 5,C 4,C 22) -170.94 -0.000019 0.17 -170.77 86. D(C 6,C 5,C 4,C 2) 3.14 -0.000009 0.10 3.24 87. D(H 14,C 5,C 4,C 2) -178.87 0.000021 -0.05 -178.91 88. D(H 14,C 5,C 4,C 22) 7.06 0.000011 0.02 7.08 89. D(H 15,C 6,C 5,H 14) 1.04 -0.000006 0.05 1.09 90. D(H 15,C 6,C 5,C 4) 179.02 0.000023 -0.09 178.92 91. D(C 7,C 6,C 5,H 14) -178.18 -0.000004 0.09 -178.09 92. D(C 7,C 6,C 5,C 4) -0.20 0.000025 -0.06 -0.26 93. D(H 16,C 7,C 6,H 15) -0.30 -0.000025 0.08 -0.21 94. D(H 16,C 7,C 6,C 5) 178.92 -0.000025 0.05 178.97 95. D(C 8,C 7,C 6,H 15) 178.90 -0.000024 0.04 178.95 96. D(C 8,C 7,C 6,C 5) -1.88 -0.000025 0.01 -1.88 97. D(C 2,C 8,C 7,H 16) -179.77 0.000007 -0.04 -179.81 98. D(C 2,C 8,C 7,C 6) 1.03 0.000009 -0.00 1.03 99. D(H 17,C 8,C 2,C 4) -178.68 0.000013 -0.03 -178.71 100. D(H 17,C 8,C 2,C 1) 3.55 0.000025 0.09 3.64 101. D(H 17,C 8,C 7,C 6) -178.48 0.000003 0.07 -178.40 102. D(C 7,C 8,C 2,C 4) 1.81 0.000005 0.05 1.86 103. D(C 7,C 8,C 2,C 1) -175.96 0.000017 0.16 -175.80 104. D(H 17,C 8,C 7,H 16) 0.73 0.000001 0.03 0.76 105. D(H 20,C 9,C 3,C 13) 179.68 0.000006 -0.03 179.65 106. D(H 20,C 9,C 3,C 1) -2.44 0.000006 -0.15 -2.59 107. D(C 10,C 9,C 3,C 13) -0.79 0.000016 -0.11 -0.90 108. D(C 10,C 9,C 3,C 1) 177.09 0.000016 -0.22 176.87 109. D(H 21,C 10,C 9,H 20) -0.81 0.000001 -0.04 -0.84 110. D(H 21,C 10,C 9,C 3) 179.66 -0.000008 0.04 179.71 111. D(C 11,C 10,C 9,H 20) 178.51 -0.000005 -0.05 178.46 112. D(C 11,C 10,C 9,C 3) -1.02 -0.000014 0.03 -0.99 113. D(H 18,C 11,C 10,H 21) -0.03 0.000014 -0.06 -0.09 114. D(H 18,C 11,C 10,C 9) -179.35 0.000017 -0.04 -179.39 115. D(C 12,C 11,C 10,H 21) -179.55 0.000007 0.01 -179.54 116. D(C 12,C 11,C 10,C 9) 1.13 0.000010 0.03 1.16 117. D(H 19,C 12,C 11,H 18) -0.91 -0.000003 -0.01 -0.92 118. D(H 19,C 12,C 11,C 10) 178.61 0.000003 -0.08 178.53 119. D(C 13,C 12,C 11,H 18) -178.91 -0.000014 0.07 -178.84 120. D(C 13,C 12,C 11,C 10) 0.61 -0.000008 0.00 0.61 121. D(C 22,C 13,C 12,H 19) -6.31 -0.000005 -0.07 -6.38 122. D(C 3,C 13,C 12,H 19) 179.51 0.000001 -0.00 179.51 123. D(C 3,C 13,C 12,C 11) -2.48 0.000011 -0.09 -2.56 124. D(C 22,C 13,C 3,C 9) -171.95 -0.000010 0.21 -171.74 125. D(C 22,C 13,C 3,C 1) 10.09 -0.000006 0.32 10.42 126. D(C 22,C 13,C 12,C 11) 171.70 0.000005 -0.15 171.55 127. D(C 12,C 13,C 3,C 9) 2.49 -0.000016 0.14 2.63 128. D(C 12,C 13,C 3,C 1) -175.47 -0.000013 0.25 -175.22 129. D(H 24,C 22,C 4,C 5) 90.51 -0.000056 0.51 91.02 130. D(H 24,C 22,C 4,C 2) -83.75 -0.000062 0.59 -83.16 131. D(H 23,C 22,C 4,C 5) -24.69 -0.000046 0.48 -24.21 132. D(H 23,C 22,C 4,C 2) 161.05 -0.000052 0.56 161.61 133. D(C 13,C 22,C 4,C 5) -150.46 0.000043 0.33 -150.14 134. D(C 4,C 22,C 13,C 3) -34.50 -0.000039 -0.42 -34.92 135. D(C 13,C 22,C 4,C 2) 35.28 0.000037 0.41 35.68 136. D(H 24,C 22,C 13,C 12) -89.87 0.000051 -0.53 -90.39 137. D(H 24,C 22,C 13,C 3) 84.49 0.000043 -0.60 83.90 138. D(H 23,C 22,C 13,C 12) 25.33 0.000001 -0.48 24.85 139. D(H 23,C 22,C 13,C 3) -160.31 -0.000008 -0.55 -160.85 140. D(C 4,C 22,C 13,C 12) 151.14 -0.000031 -0.35 150.79 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.078367 -0.841175 -0.308435 C 0.023419 0.241158 -0.323455 C 1.308713 0.800329 -0.150675 C -1.134441 1.030435 -0.146454 C 1.464293 2.215463 -0.105097 C 2.690224 2.776390 0.189325 C 3.829228 1.996334 0.386266 C 3.706045 0.613912 0.284212 C 2.480498 0.029291 0.033616 C -2.426607 0.490509 0.055840 C -3.524620 1.294062 0.288425 C -3.396523 2.678271 0.353357 C -2.132550 3.231993 0.152411 C -1.027822 2.450165 -0.117299 H 2.770146 3.860676 0.233466 H 4.786346 2.457558 0.599596 H 4.580184 -0.017008 0.416160 H 2.403634 -1.053934 -0.016090 H -4.255478 3.310116 0.545575 H -2.013615 4.313249 0.174780 H -2.548029 -0.589654 0.034623 H -4.498270 0.834953 0.433404 C 0.287713 3.046746 -0.515741 H 0.382478 4.072346 -0.148177 H 0.300758 3.121963 -1.619744 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.148092 -1.589590 -0.582859 1 C 6.0000 0 12.011 0.044255 0.455723 -0.611242 2 C 6.0000 0 12.011 2.473108 1.512403 -0.284735 3 C 6.0000 0 12.011 -2.143783 1.947240 -0.276758 4 C 6.0000 0 12.011 2.767112 4.186617 -0.198605 5 C 6.0000 0 12.011 5.083787 5.246617 0.357773 6 C 6.0000 0 12.011 7.236192 3.772525 0.729936 7 C 6.0000 0 12.011 7.003410 1.160126 0.537082 8 C 6.0000 0 12.011 4.687462 0.055352 0.063525 9 C 6.0000 0 12.011 -4.585622 0.926928 0.105522 10 C 6.0000 0 12.011 -6.660567 2.445422 0.545044 11 C 6.0000 0 12.011 -6.418498 5.061198 0.667748 12 C 6.0000 0 12.011 -4.029935 6.107582 0.288014 13 C 6.0000 0 12.011 -1.942302 4.630141 -0.221663 14 H 1.0000 0 1.008 5.234817 7.295621 0.441186 15 H 1.0000 0 1.008 9.044882 4.644113 1.133072 16 H 1.0000 0 1.008 8.655294 -0.032140 0.786429 17 H 1.0000 0 1.008 4.542211 -1.991646 -0.030405 18 H 1.0000 0 1.008 -8.041689 6.255213 1.030987 19 H 1.0000 0 1.008 -3.805181 8.150860 0.330286 20 H 1.0000 0 1.008 -4.815078 -1.114285 0.065428 21 H 1.0000 0 1.008 -8.500499 1.577832 0.819014 22 C 6.0000 0 12.011 0.543699 5.757515 -0.974609 23 H 1.0000 0 1.008 0.722779 7.695619 -0.280014 24 H 1.0000 0 1.008 0.568350 5.899655 -3.060872 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.087212744082 0.00000000 0.00000000 C 2 1 0 1.412269240981 118.53361216 0.00000000 C 2 1 3 1.412418707661 118.54345486 197.07819539 C 3 2 1 1.424389347947 119.78092729 182.83959534 C 5 3 2 1.379939623307 120.51132381 173.81548041 C 6 5 3 1.394489890521 121.89610573 3.23429984 C 7 6 5 1.391646294937 118.23057584 359.74453817 C 8 7 6 1.380776892530 120.82837465 358.12492091 C 4 2 1 1.414968338321 123.59428055 0.26084409 C 10 4 2 1.380371882205 121.89554194 176.86225395 C 11 10 4 1.391639526890 120.90804706 359.00797525 C 12 11 10 1.394494679630 118.14252282 1.16182592 C 13 12 11 1.380007999799 121.92431977 0.61348861 H 6 5 3 1.088122943800 118.61753680 181.08224900 H 7 6 5 1.083656603573 120.73911843 178.92450259 H 8 7 6 1.086089548384 119.79564859 178.96528368 H 9 8 7 1.087085328012 119.53483965 181.59543010 H 12 11 10 1.083504120724 121.02033213 180.61175440 H 13 12 11 1.088007661006 119.38881629 178.52824897 H 10 4 2 1.087173610729 118.57603265 357.40899712 H 11 10 4 1.086182884042 119.30586768 179.70621637 C 5 3 2 1.497998530849 117.17834137 348.09826481 H 23 5 3 1.093590420017 111.11431500 161.59472088 H 23 5 3 1.106639134948 107.57382965 276.84111233 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.054534335624 0.00000000 0.00000000 C 2 1 0 2.668802092815 118.53361216 0.00000000 C 2 1 3 2.669084543906 118.54345486 197.07819539 C 3 2 1 2.691705775694 119.78092729 182.83959534 C 5 3 2 2.607707969398 120.51132381 173.81548041 C 6 5 3 2.635203989607 121.89610573 3.23429984 C 7 6 5 2.629830372717 118.23057584 359.74453817 C 8 7 6 2.609290178928 120.82837465 358.12492091 C 4 2 1 2.673902647595 123.59428055 0.26084409 C 10 4 2 2.608524820333 121.89554194 176.86225395 C 11 10 4 2.629817582962 120.90804706 359.00797525 C 12 11 10 2.635213039712 118.14252282 1.16182592 C 13 12 11 2.607837182240 121.92431977 0.61348861 H 6 5 3 2.056254363819 118.61753680 181.08224900 H 7 6 5 2.047814203968 120.73911843 178.92450259 H 8 7 6 2.052411803360 119.79564859 178.96528368 H 9 8 7 2.054293554146 119.53483965 181.59543010 H 12 11 10 2.047526053143 121.02033213 180.61175440 H 13 12 11 2.056036510910 119.38881629 178.52824897 H 10 4 2 2.054460384303 118.57603265 357.40899712 H 11 10 4 2.052588182192 119.30586768 179.70621637 C 5 3 2 2.830806972321 117.17834137 348.09826481 H 23 5 3 2.066586396513 111.11431500 161.59472088 H 23 5 3 2.091244894131 107.57382965 276.84111233 ************************************************************ * 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 ... 6.386e-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 ... 0.031 sec Total time needed ... 0.076 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28903 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28903 Total number of batches ... 463 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 132.14 (66.74%) Average number of basis functions per batch ... 350.81 (70.16%) Average number of large shells per batch ... 101.54 (76.85%) Average number of large basis fcns per batch ... 264.97 (75.53%) Maximum spatial batch extension ... 7.75, 14.33, 19.10 au Average spatial batch extension ... 0.28, 0.33, 0.47 au Time for grid setup = 0.148 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10656 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10656 Total number of batches ... 178 Average number of points per batch ... 59 Average number of grid points per atom ... 426 Average number of shells per batch ... 137.58 (69.49%) Average number of basis functions per batch ... 366.67 (73.33%) Average number of large shells per batch ... 107.75 (78.32%) Average number of large basis fcns per batch ... 284.17 (77.50%) Maximum spatial batch extension ... 7.06, 12.54, 16.21 au Average spatial batch extension ... 0.39, 0.50, 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 ... 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13404 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13404 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 137.31 (69.35%) Average number of basis functions per batch ... 365.03 (73.01%) Average number of large shells per batch ... 107.52 (78.30%) Average number of large basis fcns per batch ... 283.17 (77.57%) Maximum spatial batch extension ... 7.35, 13.83, 18.42 au Average spatial batch extension ... 0.37, 0.48, 0.67 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25351 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25351 Total number of batches ... 407 Average number of points per batch ... 62 Average number of grid points per atom ... 1014 Average number of shells per batch ... 133.02 (67.18%) Average number of basis functions per batch ... 352.87 (70.57%) Average number of large shells per batch ... 102.83 (77.30%) Average number of large basis fcns per batch ... 268.87 (76.19%) Maximum spatial batch extension ... 8.10, 13.42, 16.12 au Average spatial batch extension ... 0.30, 0.34, 0.48 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.457 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 769 GEPOL Volume ... 1517.9754 GEPOL Surface-area ... 783.6029 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 -539.2022673156 0.000000000000 0.00057498 0.00000837 0.0004812 0.000881014 1 -539.2022756626 -0.000008346957 0.00103169 0.00001535 0.0004334 0.000795112 2 -539.2022890587 -0.000013396075 0.00175305 0.00002451 0.0003460 0.000637863 *** 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 -539.20230461 -0.0000155495 0.000207 0.000207 0.002586 0.000036 *** Restarting incremental Fock matrix formation *** 4 -539.20231340 -0.0000087940 0.000005 0.000025 0.000061 0.000001 5 -539.20231340 0.0000000027 0.000010 0.000017 0.000014 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110530 ( 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 ... 110530 Total number of batches ... 1737 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 124.12 (62.69%) Average number of basis functions per batch ... 326.48 (65.30%) Average number of large shells per batch ... 93.46 (75.30%) Average number of large basis fcns per batch ... 240.59 (73.69%) Maximum spatial batch extension ... 8.54, 14.15, 14.15 au Average spatial batch extension ... 0.20, 0.23, 0.27 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001868625 Integrated number of electrons ... 96.000062651 Previous integrated no of electrons ... 96.022677034 Old exchange energy = -8.916783192 Eh New exchange energy = -8.916705476 Eh Exchange energy change after final integration = 0.000077716 Eh Total energy after final integration = -539.200367063 Eh Final COS-X integration done in = 10.189 sec Total Energy : -539.20036706 Eh -14672.38792 eV Last Energy change ... -4.2029e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3323e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 56 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.200367062507 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000042241 -0.000034640 -0.000129752 2 C : -0.000000040 0.000107368 0.000184553 3 C : 0.000213311 -0.000073613 -0.000062677 4 C : -0.000251070 0.000059957 -0.000048620 5 C : -0.000187323 0.000006396 0.000035265 6 C : 0.000099034 -0.000136454 0.000109280 7 C : -0.000010389 0.000163249 -0.000007188 8 C : -0.000190916 -0.000168772 -0.000034115 9 C : 0.000178679 0.000072025 0.000080810 10 C : -0.000175258 0.000105037 0.000073903 11 C : 0.000119725 -0.000164422 -0.000019986 12 C : 0.000025081 0.000219278 0.000025334 13 C : -0.000057975 -0.000069569 0.000076032 14 C : 0.000150280 -0.000069507 0.000082162 15 H : -0.000019009 0.000009176 0.000011804 16 H : 0.000015385 -0.000053740 0.000013884 17 H : 0.000045474 0.000068859 0.000012754 18 H : -0.000133833 0.000003056 -0.000032063 19 H : -0.000024106 0.000004658 0.000029152 20 H : 0.000006748 0.000050295 0.000034445 21 H : 0.000072838 0.000017093 -0.000005131 22 H : -0.000065819 0.000146216 0.000032985 23 C : 0.000038967 0.000015140 -0.000158746 24 H : -0.000011947 0.000081206 -0.000051038 25 H : 0.000008727 0.000113267 0.000068615 Difference to translation invariance: : -0.0001956737 0.0004715586 0.0003216619 Norm of the cartesian gradient ... 0.0008428460 RMS gradient ... 0.0000973235 MAX gradient ... 0.0002510696 ------- TIMINGS ------- Total SCF gradient time ... 19.124 sec One electron gradient .... 0.218 sec ( 1.1%) Prescreening matrices .... 0.214 sec ( 1.1%) RI-J Coulomb gradient .... 1.806 sec ( 9.4%) COSX gradient .... 10.287 sec ( 53.8%) XC gradient .... 4.214 sec ( 22.0%) CPCM gradient .... 1.608 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.588 sec ( 8.3%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.200367063 Eh Current gradient norm .... 0.000842846 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 .... 0.999639720 Lowest eigenvalues of augmented Hessian: -0.000003860 0.002902186 0.011422452 0.017798369 0.018795854 Length of the computed step .... 0.026850503 The final length of the internal step .... 0.026850503 Converting the step to cartesian space: Initial RMS(Int)= 0.0022692816 Transforming coordinates: Iter 0: RMS(Cart)= 0.0057840153 RMS(Int)= 0.0022669622 Iter 1: RMS(Cart)= 0.0000142196 RMS(Int)= 0.0000056668 Iter 2: RMS(Cart)= 0.0000000556 RMS(Int)= 0.0000000292 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000209340 0.0000050000 NO RMS gradient 0.0000460982 0.0001000000 YES MAX gradient 0.0001185344 0.0003000000 YES RMS step 0.0022692816 0.0020000000 NO MAX step 0.0075907321 0.0040000000 NO ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.05 Max(Dihed) 0.43 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) 1.0872 0.000057 -0.0001 1.0872 2. B(C 2,C 1) 1.4123 0.000107 -0.0001 1.4122 3. B(C 3,C 1) 1.4124 0.000110 -0.0001 1.4123 4. B(C 4,C 2) 1.4244 0.000006 0.0000 1.4244 5. B(C 5,C 4) 1.3799 0.000034 -0.0001 1.3799 6. B(C 6,C 5) 1.3945 -0.000072 0.0001 1.3946 7. B(C 7,C 6) 1.3916 0.000055 -0.0001 1.3916 8. B(C 8,C 7) 1.3808 -0.000078 0.0001 1.3808 9. B(C 8,C 2) 1.4148 0.000001 0.0000 1.4148 10. B(C 9,C 3) 1.4150 0.000013 -0.0000 1.4150 11. B(C 10,C 9) 1.3804 -0.000066 0.0001 1.3804 12. B(C 11,C 10) 1.3916 0.000066 -0.0001 1.3916 13. B(C 12,C 11) 1.3945 -0.000050 0.0001 1.3946 14. B(C 13,C 12) 1.3800 0.000033 -0.0000 1.3800 15. B(C 13,C 3) 1.4240 -0.000032 0.0001 1.4241 16. B(H 14,C 5) 1.0881 0.000007 0.0000 1.0881 17. B(H 15,C 6) 1.0837 -0.000000 0.0000 1.0837 18. B(H 16,C 7) 1.0861 0.000006 0.0000 1.0861 19. B(H 17,C 8) 1.0871 0.000010 0.0000 1.0871 20. B(H 18,C 11) 1.0835 -0.000002 0.0000 1.0835 21. B(H 19,C 12) 1.0880 0.000018 -0.0000 1.0880 22. B(H 20,C 9) 1.0872 0.000009 0.0000 1.0872 23. B(H 21,C 10) 1.0862 0.000008 0.0000 1.0862 24. B(C 22,C 13) 1.4984 0.000059 0.0001 1.4985 25. B(C 22,C 4) 1.4980 0.000046 0.0001 1.4981 26. B(H 23,C 22) 1.0936 0.000031 -0.0000 1.0936 27. B(H 24,C 22) 1.1066 -0.000041 0.0000 1.1067 28. A(H 0,C 1,C 2) 118.53 -0.000004 0.00 118.53 29. A(H 0,C 1,C 3) 118.54 -0.000026 0.01 118.55 30. A(C 2,C 1,C 3) 120.63 0.000037 0.01 120.64 31. A(C 1,C 2,C 4) 119.78 -0.000084 0.02 119.80 32. A(C 4,C 2,C 8) 116.54 0.000039 -0.01 116.53 33. A(C 1,C 2,C 8) 123.64 0.000044 -0.01 123.63 34. A(C 1,C 3,C 13) 119.89 -0.000075 0.02 119.91 35. A(C 1,C 3,C 9) 123.59 0.000019 -0.00 123.59 36. A(C 9,C 3,C 13) 116.48 0.000056 -0.01 116.47 37. A(C 2,C 4,C 5) 120.51 -0.000076 0.01 120.52 38. A(C 5,C 4,C 22) 122.05 -0.000017 -0.02 122.03 39. A(C 2,C 4,C 22) 117.18 0.000092 0.02 117.20 40. A(C 4,C 5,C 6) 121.90 0.000056 0.00 121.90 41. A(C 4,C 5,H 14) 118.62 -0.000057 0.00 118.62 42. A(C 6,C 5,H 14) 119.45 0.000001 -0.01 119.45 43. A(C 5,C 6,C 7) 118.23 -0.000019 -0.01 118.23 44. A(C 7,C 6,H 15) 121.03 -0.000034 0.01 121.04 45. A(C 5,C 6,H 15) 120.74 0.000053 -0.00 120.73 46. A(C 6,C 7,H 16) 119.80 -0.000109 0.02 119.82 47. A(C 6,C 7,C 8) 120.83 0.000001 0.00 120.83 48. A(C 8,C 7,H 16) 119.37 0.000107 -0.02 119.35 49. A(C 7,C 8,H 17) 119.53 0.000114 -0.02 119.51 50. A(C 2,C 8,H 17) 118.59 -0.000112 0.01 118.60 51. A(C 2,C 8,C 7) 121.87 -0.000002 0.01 121.88 52. A(C 3,C 9,C 10) 121.90 -0.000014 0.01 121.90 53. A(C 10,C 9,H 20) 119.53 0.000107 -0.02 119.51 54. A(C 3,C 9,H 20) 118.58 -0.000093 0.01 118.59 55. A(C 9,C 10,C 11) 120.91 -0.000004 0.00 120.91 56. A(C 11,C 10,H 21) 119.78 -0.000114 0.02 119.80 57. A(C 9,C 10,H 21) 119.31 0.000119 -0.02 119.28 58. A(C 10,C 11,C 12) 118.14 -0.000015 -0.01 118.14 59. A(C 12,C 11,H 18) 120.83 0.000057 -0.01 120.83 60. A(C 10,C 11,H 18) 121.02 -0.000043 0.01 121.03 61. A(C 13,C 12,H 19) 118.65 -0.000017 -0.00 118.65 62. A(C 11,C 12,H 19) 119.39 -0.000028 -0.00 119.39 63. A(C 11,C 12,C 13) 121.92 0.000045 0.01 121.93 64. A(C 12,C 13,C 22) 121.95 -0.000030 -0.02 121.93 65. A(C 3,C 13,C 22) 117.21 0.000097 0.02 117.23 66. A(C 3,C 13,C 12) 120.59 -0.000068 0.00 120.59 67. A(H 23,C 22,H 24) 105.70 -0.000075 0.01 105.70 68. A(C 13,C 22,H 24) 107.62 0.000063 -0.01 107.61 69. A(C 4,C 22,H 24) 107.57 0.000057 -0.01 107.57 70. A(C 13,C 22,H 23) 111.11 0.000011 -0.02 111.09 71. A(C 4,C 22,H 23) 111.11 0.000052 -0.03 111.09 72. A(C 4,C 22,C 13) 113.31 -0.000104 0.05 113.36 73. D(C 8,C 2,C 1,C 3) 162.97 -0.000049 0.18 163.15 74. D(C 8,C 2,C 1,H 0) 0.42 -0.000070 0.26 0.67 75. D(C 4,C 2,C 1,H 0) -177.16 -0.000045 0.19 -176.97 76. D(C 4,C 2,C 1,C 3) -14.61 -0.000024 0.11 -14.50 77. D(C 13,C 3,C 1,H 0) 177.95 0.000052 -0.19 177.75 78. D(C 9,C 3,C 1,C 2) -162.29 0.000047 -0.18 -162.48 79. D(C 9,C 3,C 1,H 0) 0.26 0.000071 -0.26 -0.00 80. D(C 13,C 3,C 1,C 2) 15.39 0.000027 -0.11 15.28 81. D(C 22,C 4,C 2,C 8) 170.35 -0.000020 0.10 170.45 82. D(C 22,C 4,C 2,C 1) -11.90 -0.000043 0.17 -11.74 83. D(C 5,C 4,C 2,C 1) 173.82 -0.000034 0.12 173.94 84. D(C 5,C 4,C 2,C 8) -3.93 -0.000011 0.05 -3.88 85. D(C 6,C 5,C 4,C 22) -170.76 0.000019 -0.09 -170.85 86. D(C 6,C 5,C 4,C 2) 3.23 0.000016 -0.04 3.19 87. D(H 14,C 5,C 4,C 2) -178.92 0.000001 -0.01 -178.93 88. D(H 14,C 5,C 4,C 22) 7.08 0.000004 -0.06 7.02 89. D(H 15,C 6,C 5,H 14) 1.09 0.000008 -0.02 1.07 90. D(H 15,C 6,C 5,C 4) 178.92 -0.000008 0.00 178.93 91. D(C 7,C 6,C 5,H 14) -178.09 0.000005 -0.03 -178.11 92. D(C 7,C 6,C 5,C 4) -0.26 -0.000012 0.00 -0.25 93. D(H 16,C 7,C 6,H 15) -0.21 0.000001 0.02 -0.20 94. D(H 16,C 7,C 6,C 5) 178.97 0.000004 0.02 178.99 95. D(C 8,C 7,C 6,H 15) 178.95 -0.000004 0.02 178.97 96. D(C 8,C 7,C 6,C 5) -1.88 -0.000001 0.03 -1.85 97. D(C 2,C 8,C 7,H 16) -179.81 -0.000002 -0.01 -179.82 98. D(C 2,C 8,C 7,C 6) 1.03 0.000004 -0.01 1.01 99. D(H 17,C 8,C 2,C 4) -178.71 -0.000002 -0.02 -178.73 100. D(H 17,C 8,C 2,C 1) 3.64 0.000025 -0.09 3.55 101. D(H 17,C 8,C 7,C 6) -178.40 0.000011 -0.02 -178.42 102. D(C 7,C 8,C 2,C 4) 1.86 0.000004 -0.03 1.83 103. D(C 7,C 8,C 2,C 1) -175.79 0.000031 -0.10 -175.89 104. D(H 17,C 8,C 7,H 16) 0.76 0.000005 -0.01 0.75 105. D(H 20,C 9,C 3,C 13) 179.65 0.000010 -0.00 179.65 106. D(H 20,C 9,C 3,C 1) -2.59 -0.000012 0.06 -2.53 107. D(C 10,C 9,C 3,C 13) -0.90 0.000001 0.01 -0.89 108. D(C 10,C 9,C 3,C 1) 176.86 -0.000021 0.08 176.94 109. D(H 21,C 10,C 9,H 20) -0.85 -0.000007 0.02 -0.83 110. D(H 21,C 10,C 9,C 3) 179.71 0.000003 0.00 179.71 111. D(C 11,C 10,C 9,H 20) 178.46 -0.000013 0.03 178.49 112. D(C 11,C 10,C 9,C 3) -0.99 -0.000004 0.01 -0.98 113. D(H 18,C 11,C 10,H 21) -0.09 -0.000004 -0.00 -0.09 114. D(H 18,C 11,C 10,C 9) -179.39 0.000001 -0.02 -179.40 115. D(C 12,C 11,C 10,H 21) -179.54 -0.000005 -0.01 -179.55 116. D(C 12,C 11,C 10,C 9) 1.16 -0.000000 -0.02 1.14 117. D(H 19,C 12,C 11,H 18) -0.92 -0.000002 0.02 -0.90 118. D(H 19,C 12,C 11,C 10) 178.53 -0.000001 0.02 178.55 119. D(C 13,C 12,C 11,H 18) -178.84 0.000006 -0.01 -178.84 120. D(C 13,C 12,C 11,C 10) 0.61 0.000007 -0.00 0.61 121. D(C 22,C 13,C 12,H 19) -6.38 -0.000007 0.06 -6.32 122. D(C 3,C 13,C 12,H 19) 179.51 0.000002 0.00 179.51 123. D(C 3,C 13,C 12,C 11) -2.56 -0.000006 0.03 -2.53 124. D(C 22,C 13,C 3,C 9) -171.75 0.000017 -0.09 -171.84 125. D(C 22,C 13,C 3,C 1) 10.40 0.000036 -0.15 10.25 126. D(C 22,C 13,C 12,C 11) 171.55 -0.000015 0.09 171.63 127. D(C 12,C 13,C 3,C 9) 2.63 0.000003 -0.03 2.60 128. D(C 12,C 13,C 3,C 1) -175.22 0.000022 -0.10 -175.32 129. D(H 24,C 22,C 4,C 5) 91.03 -0.000020 -0.39 90.64 130. D(H 24,C 22,C 4,C 2) -83.16 -0.000008 -0.43 -83.59 131. D(H 23,C 22,C 4,C 5) -24.22 0.000009 -0.38 -24.60 132. D(H 23,C 22,C 4,C 2) 161.59 0.000021 -0.42 161.17 133. D(C 13,C 22,C 4,C 5) -150.14 0.000034 -0.37 -150.51 134. D(C 4,C 22,C 13,C 3) -34.91 -0.000044 0.41 -34.50 135. D(C 13,C 22,C 4,C 2) 35.67 0.000046 -0.41 35.26 136. D(H 24,C 22,C 13,C 12) -90.41 0.000023 0.37 -90.03 137. D(H 24,C 22,C 13,C 3) 83.89 0.000006 0.43 84.32 138. D(H 23,C 22,C 13,C 12) 24.86 -0.000024 0.37 25.23 139. D(H 23,C 22,C 13,C 3) -160.84 -0.000041 0.42 -160.42 140. D(C 4,C 22,C 13,C 12) 150.79 -0.000027 0.35 151.14 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.078289 -0.841264 -0.300205 C 0.023398 0.240965 -0.319162 C 1.308646 0.800356 -0.148000 C -1.134432 1.030403 -0.143923 C 1.465017 2.215500 -0.103435 C 2.692081 2.775958 0.186989 C 3.831333 1.995547 0.381626 C 3.707103 0.613201 0.281358 C 2.480598 0.029034 0.034190 C -2.426893 0.490297 0.056036 C -3.525859 1.293539 0.285402 C -3.398660 2.677777 0.348975 C -2.134372 3.231791 0.150393 C -1.028544 2.450304 -0.115646 H 2.772687 3.860238 0.230262 H 4.789198 2.456634 0.591889 H 4.580966 -0.018426 0.411810 H 2.403442 -1.054223 -0.014419 H -4.258260 3.309598 0.538396 H -2.015910 4.313110 0.172104 H -2.548146 -0.589900 0.035385 H -4.499422 0.833688 0.428644 C 0.287805 3.048326 -0.509675 H 0.382424 4.071661 -0.135884 H 0.301445 3.130036 -1.613225 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.147944 -1.589758 -0.567306 1 C 6.0000 0 12.011 0.044215 0.455358 -0.603130 2 C 6.0000 0 12.011 2.472983 1.512453 -0.279680 3 C 6.0000 0 12.011 -2.143766 1.947180 -0.271974 4 C 6.0000 0 12.011 2.768482 4.186689 -0.195464 5 C 6.0000 0 12.011 5.087295 5.245801 0.353358 6 C 6.0000 0 12.011 7.240169 3.771036 0.721169 7 C 6.0000 0 12.011 7.005410 1.158781 0.531689 8 C 6.0000 0 12.011 4.687651 0.054865 0.064610 9 C 6.0000 0 12.011 -4.586163 0.926527 0.105893 10 C 6.0000 0 12.011 -6.662909 2.444434 0.539332 11 C 6.0000 0 12.011 -6.422537 5.060266 0.659467 12 C 6.0000 0 12.011 -4.033378 6.107201 0.284201 13 C 6.0000 0 12.011 -1.943667 4.630404 -0.218539 14 H 1.0000 0 1.008 5.239619 7.294792 0.435133 15 H 1.0000 0 1.008 9.050273 4.642365 1.118508 16 H 1.0000 0 1.008 8.656772 -0.034820 0.778208 17 H 1.0000 0 1.008 4.541847 -1.992193 -0.027248 18 H 1.0000 0 1.008 -8.046945 6.254234 1.017422 19 H 1.0000 0 1.008 -3.809517 8.150596 0.325228 20 H 1.0000 0 1.008 -4.815297 -1.114749 0.066869 21 H 1.0000 0 1.008 -8.502676 1.575443 0.810021 22 C 6.0000 0 12.011 0.543872 5.760502 -0.963147 23 H 1.0000 0 1.008 0.722677 7.694325 -0.256784 24 H 1.0000 0 1.008 0.569648 5.914911 -3.048553 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.087160641885 0.00000000 0.00000000 C 2 1 0 1.412118218227 118.51284510 0.00000000 C 2 1 3 1.412264523610 118.52910575 197.14789720 C 3 2 1 1.424454896127 119.81839618 183.02359583 C 5 3 2 1.379907147758 120.51097870 173.93825194 C 6 5 3 1.394568318762 121.90560354 3.19127894 C 7 6 5 1.391534065743 118.22437880 359.74572187 C 8 7 6 1.380817938994 120.82793441 358.15235731 C 4 2 1 1.414974699217 123.57443194 0.00000000 C 10 4 2 1.380410886362 121.90790876 176.94419011 C 11 10 4 1.391523307702 120.90778869 359.02308692 C 12 11 10 1.394557878727 118.13525233 1.14217163 C 13 12 11 1.379982937010 121.93502632 0.61085685 H 6 5 3 1.088132345396 118.61754148 181.06918770 H 7 6 5 1.083659777613 120.73463997 178.92977363 H 8 7 6 1.086096938887 119.81703036 178.98536943 H 9 8 7 1.087088239718 119.51257652 181.57534168 H 12 11 10 1.083507965061 121.03350484 180.59562127 H 13 12 11 1.088004562975 119.38627164 178.55100569 H 10 4 2 1.087176777489 118.58393598 357.47470625 H 11 10 4 1.086188478697 119.28349995 179.70909580 C 5 3 2 1.498152447288 117.22754079 348.26211173 H 23 5 3 1.093566281237 111.07115202 161.17597824 H 23 5 3 1.106654388515 107.56335211 276.40397558 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.054435876740 0.00000000 0.00000000 C 2 1 0 2.668516701170 118.51284510 0.00000000 C 2 1 3 2.668793178276 118.52910575 197.14789720 C 3 2 1 2.691829643804 119.81839618 183.02359583 C 5 3 2 2.607646599502 120.51097870 173.93825194 C 6 5 3 2.635352197502 121.90560354 3.19127894 C 7 6 5 2.629618290276 118.22437880 359.74572187 C 8 7 6 2.609367745503 120.82793441 358.15235731 C 4 2 1 2.673914667948 123.57443194 0.00000000 C 10 4 2 2.608598527509 121.90790876 176.94419011 C 11 10 4 2.629597960526 120.90778869 359.02308692 C 12 11 10 2.635332468697 118.13525233 1.14217163 C 13 12 11 2.607789820434 121.93502632 0.61085685 H 6 5 3 2.056272130260 118.61754148 181.06918770 H 7 6 5 2.047820202035 120.73463997 178.92977363 H 8 7 6 2.052425769387 119.81703036 178.98536943 H 9 8 7 2.054299056474 119.51257652 181.57534168 H 12 11 10 2.047533317887 121.03350484 180.59562127 H 13 12 11 2.056030656479 119.38627164 178.55100569 H 10 4 2 2.054466368613 118.58393598 357.47470625 H 11 10 4 2.052598754558 119.28349995 179.70909580 C 5 3 2 2.831097832237 117.22754079 348.26211173 H 23 5 3 2.066540780828 111.07115202 161.17597824 H 23 5 3 2.091273719196 107.56335211 276.40397558 ************************************************************ * 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 ... 6.379e-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 ... 0.031 sec Total time needed ... 0.071 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28905 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28905 Total number of batches ... 463 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 132.20 (66.77%) Average number of basis functions per batch ... 351.29 (70.26%) Average number of large shells per batch ... 101.92 (77.09%) Average number of large basis fcns per batch ... 265.81 (75.67%) Maximum spatial batch extension ... 7.75, 14.33, 16.36 au Average spatial batch extension ... 0.29, 0.33, 0.44 au Time for grid setup = 0.129 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10656 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10656 Total number of batches ... 178 Average number of points per batch ... 59 Average number of grid points per atom ... 426 Average number of shells per batch ... 137.67 (69.53%) Average number of basis functions per batch ... 367.00 (73.40%) Average number of large shells per batch ... 108.17 (78.57%) Average number of large basis fcns per batch ... 285.50 (77.79%) Maximum spatial batch extension ... 7.35, 12.54, 16.44 au Average spatial batch extension ... 0.39, 0.45, 0.69 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13408 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13408 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 137.24 (69.31%) Average number of basis functions per batch ... 365.45 (73.09%) Average number of large shells per batch ... 107.55 (78.37%) Average number of large basis fcns per batch ... 283.21 (77.50%) Maximum spatial batch extension ... 7.35, 13.68, 18.42 au Average spatial batch extension ... 0.37, 0.48, 0.67 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25352 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25352 Total number of batches ... 407 Average number of points per batch ... 62 Average number of grid points per atom ... 1014 Average number of shells per batch ... 132.83 (67.08%) Average number of basis functions per batch ... 352.33 (70.47%) Average number of large shells per batch ... 102.85 (77.43%) Average number of large basis fcns per batch ... 268.92 (76.33%) Maximum spatial batch extension ... 7.92, 13.42, 18.92 au Average spatial batch extension ... 0.30, 0.34, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.452 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 770 GEPOL Volume ... 1518.1643 GEPOL Surface-area ... 783.4976 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 -539.2022348321 0.000000000000 0.00039926 0.00000550 0.0004749 0.000773344 1 -539.2022416321 -0.000006799967 0.00073491 0.00001019 0.0004313 0.000698110 2 -539.2022527156 -0.000011083530 0.00120041 0.00001624 0.0003437 0.000559249 *** 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 -539.20226546 -0.0000127399 0.000208 0.000208 0.001806 0.000024 *** Restarting incremental Fock matrix formation *** 4 -539.20227264 -0.0000071813 0.000004 0.000020 0.000013 0.000000 5 -539.20227267 -0.0000000302 0.000009 0.000015 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110524 ( 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 ... 110524 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 124.08 (62.67%) Average number of basis functions per batch ... 326.38 (65.28%) Average number of large shells per batch ... 93.42 (75.30%) Average number of large basis fcns per batch ... 240.43 (73.67%) Maximum spatial batch extension ... 8.54, 14.15, 14.15 au Average spatial batch extension ... 0.21, 0.23, 0.26 au Final grid set up in 0.8 sec Final integration ... done ( 1.3 sec) Change in XC energy ... 0.001849341 Integrated number of electrons ... 96.000067635 Previous integrated no of electrons ... 96.022633200 Old exchange energy = -8.916790981 Eh New exchange energy = -8.916713506 Eh Exchange energy change after final integration = 0.000077474 Eh Total energy after final integration = -539.200345856 Eh Final COS-X integration done in = 10.221 sec Total Energy : -539.20034586 Eh -14672.38734 eV Last Energy change ... -4.4612e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.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 55 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.200345856010 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 : -0.000031430 0.000004073 -0.000042444 2 C : -0.000009914 0.000079463 0.000044143 3 C : 0.000054604 -0.000117382 0.000013927 4 C : -0.000101859 -0.000041671 0.000023412 5 C : -0.000056012 0.000093528 -0.000059772 6 C : 0.000063122 -0.000101897 0.000058193 7 C : 0.000000525 0.000088151 0.000015767 8 C : -0.000160710 -0.000089950 -0.000029561 9 C : 0.000128131 0.000052996 0.000037772 10 C : -0.000147627 0.000084115 0.000024263 11 C : 0.000111507 -0.000069853 0.000007787 12 C : 0.000004108 0.000146677 0.000042886 13 C : -0.000040336 -0.000041668 0.000053196 14 C : 0.000071408 0.000051990 -0.000040112 15 H : -0.000009663 0.000013154 0.000006223 16 H : 0.000016353 -0.000045976 0.000009329 17 H : 0.000027532 0.000037322 0.000012714 18 H : -0.000102546 0.000000359 -0.000024683 19 H : -0.000021080 0.000015903 0.000025859 20 H : 0.000013349 0.000045285 0.000027751 21 H : 0.000043792 0.000020120 -0.000007583 22 H : -0.000051246 0.000111893 0.000030128 23 C : 0.000010114 0.000043777 0.000030352 24 H : -0.000005194 0.000037640 0.000032417 25 H : -0.000001016 0.000044005 0.000032126 Difference to translation invariance: : -0.0001940879 0.0004620530 0.0003240895 Norm of the cartesian gradient ... 0.0005202670 RMS gradient ... 0.0000600753 MAX gradient ... 0.0001607101 ------- TIMINGS ------- Total SCF gradient time ... 19.264 sec One electron gradient .... 0.216 sec ( 1.1%) Prescreening matrices .... 0.213 sec ( 1.1%) RI-J Coulomb gradient .... 1.816 sec ( 9.4%) COSX gradient .... 10.380 sec ( 53.9%) XC gradient .... 4.276 sec ( 22.2%) CPCM gradient .... 1.624 sec ( 8.4%) A-Matrix (El+Nuc) .... 0.020 sec ( 0.1%) Potential .... 1.604 sec ( 8.3%) ------------------------------------------------------------------------------ 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 .... 25 Number of internal coordinates .... 140 Current Energy .... -539.200345856 Eh Current gradient norm .... 0.000520267 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 .... 0.999989204 Lowest eigenvalues of augmented Hessian: -0.000000587 0.003127189 0.010658198 0.017792453 0.019054615 Length of the computed step .... 0.004646674 The final length of the internal step .... 0.004646674 Converting the step to cartesian space: Initial RMS(Int)= 0.0003927157 Transforming coordinates: Iter 0: RMS(Cart)= 0.0011906217 RMS(Int)= 0.0003918893 Iter 1: RMS(Cart)= 0.0000005820 RMS(Int)= 0.0000002338 Iter 2: RMS(Cart)= 0.0000000003 RMS(Int)= 0.0000000002 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000212065 0.0000050000 NO RMS gradient 0.0000262705 0.0001000000 YES MAX gradient 0.0000882649 0.0003000000 YES RMS step 0.0003927157 0.0020000000 YES MAX step 0.0018079998 0.0040000000 YES ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.10 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0872 0.000018 -0.0000 1.0871 2. B(C 2,C 1) 1.4121 0.000036 -0.0001 1.4121 3. B(C 3,C 1) 1.4123 0.000034 -0.0001 1.4122 4. B(C 4,C 2) 1.4245 0.000067 -0.0000 1.4244 5. B(C 5,C 4) 1.3799 0.000018 -0.0000 1.3799 6. B(C 6,C 5) 1.3946 -0.000039 0.0001 1.3946 7. B(C 7,C 6) 1.3915 0.000023 -0.0000 1.3915 8. B(C 8,C 7) 1.3808 -0.000060 0.0001 1.3809 9. B(C 8,C 2) 1.4148 -0.000008 0.0000 1.4148 10. B(C 9,C 3) 1.4150 0.000009 -0.0000 1.4150 11. B(C 10,C 9) 1.3804 -0.000048 0.0001 1.3805 12. B(C 11,C 10) 1.3915 0.000028 -0.0000 1.3915 13. B(C 12,C 11) 1.3946 -0.000028 0.0000 1.3946 14. B(C 13,C 12) 1.3800 0.000018 -0.0000 1.3800 15. B(C 13,C 3) 1.4241 0.000041 -0.0000 1.4241 16. B(H 14,C 5) 1.0881 0.000012 -0.0000 1.0881 17. B(H 15,C 6) 1.0837 0.000003 -0.0000 1.0837 18. B(H 16,C 7) 1.0861 0.000010 -0.0000 1.0861 19. B(H 17,C 8) 1.0871 0.000009 -0.0000 1.0871 20. B(H 18,C 11) 1.0835 0.000002 0.0000 1.0835 21. B(H 19,C 12) 1.0880 0.000013 -0.0000 1.0880 22. B(H 20,C 9) 1.0872 0.000009 -0.0000 1.0872 23. B(H 21,C 10) 1.0862 0.000009 -0.0000 1.0862 24. B(C 22,C 13) 1.4986 0.000014 -0.0000 1.4985 25. B(C 22,C 4) 1.4982 0.000019 -0.0000 1.4981 26. B(H 23,C 22) 1.0936 0.000018 -0.0000 1.0935 27. B(H 24,C 22) 1.1067 -0.000009 0.0000 1.1067 28. A(H 0,C 1,C 2) 118.51 -0.000008 0.00 118.52 29. A(H 0,C 1,C 3) 118.53 -0.000016 0.01 118.54 30. A(C 2,C 1,C 3) 120.64 0.000025 0.00 120.64 31. A(C 1,C 2,C 4) 119.82 -0.000033 0.01 119.83 32. A(C 4,C 2,C 8) 116.53 0.000009 -0.00 116.53 33. A(C 1,C 2,C 8) 123.61 0.000024 -0.00 123.61 34. A(C 1,C 3,C 13) 119.92 -0.000037 0.01 119.93 35. A(C 1,C 3,C 9) 123.57 0.000018 -0.00 123.57 36. A(C 9,C 3,C 13) 116.47 0.000019 -0.01 116.46 37. A(C 2,C 4,C 5) 120.51 -0.000047 0.01 120.52 38. A(C 5,C 4,C 22) 122.01 0.000018 -0.00 122.00 39. A(C 2,C 4,C 22) 117.23 0.000030 -0.00 117.22 40. A(C 4,C 5,C 6) 121.91 0.000032 -0.00 121.90 41. A(C 4,C 5,H 14) 118.62 -0.000038 0.01 118.62 42. A(C 6,C 5,H 14) 119.44 0.000006 -0.00 119.44 43. A(C 5,C 6,C 7) 118.22 -0.000017 0.00 118.23 44. A(C 7,C 6,H 15) 121.04 -0.000027 0.01 121.04 45. A(C 5,C 6,H 15) 120.73 0.000043 -0.01 120.73 46. A(C 6,C 7,H 16) 119.82 -0.000084 0.02 119.84 47. A(C 6,C 7,C 8) 120.83 0.000022 -0.00 120.83 48. A(C 8,C 7,H 16) 119.35 0.000061 -0.02 119.33 49. A(C 7,C 8,H 17) 119.51 0.000079 -0.02 119.49 50. A(C 2,C 8,H 17) 118.60 -0.000079 0.02 118.62 51. A(C 2,C 8,C 7) 121.88 -0.000000 0.00 121.88 52. A(C 3,C 9,C 10) 121.91 -0.000011 0.00 121.91 53. A(C 10,C 9,H 20) 119.51 0.000077 -0.02 119.49 54. A(C 3,C 9,H 20) 118.58 -0.000065 0.01 118.60 55. A(C 9,C 10,C 11) 120.91 0.000021 -0.00 120.91 56. A(C 11,C 10,H 21) 119.81 -0.000088 0.02 119.82 57. A(C 9,C 10,H 21) 119.28 0.000067 -0.02 119.27 58. A(C 10,C 11,C 12) 118.14 -0.000015 0.00 118.14 59. A(C 12,C 11,H 18) 120.83 0.000046 -0.01 120.82 60. A(C 10,C 11,H 18) 121.03 -0.000031 0.01 121.04 61. A(C 13,C 12,H 19) 118.65 -0.000017 0.00 118.65 62. A(C 11,C 12,H 19) 119.39 -0.000011 0.00 119.39 63. A(C 11,C 12,C 13) 121.94 0.000028 -0.00 121.93 64. A(C 12,C 13,C 22) 121.91 -0.000002 -0.00 121.91 65. A(C 3,C 13,C 22) 117.26 0.000045 -0.01 117.25 66. A(C 3,C 13,C 12) 120.59 -0.000041 0.01 120.60 67. A(H 23,C 22,H 24) 105.71 -0.000010 0.01 105.71 68. A(C 13,C 22,H 24) 107.61 0.000008 -0.01 107.60 69. A(C 4,C 22,H 24) 107.56 0.000012 -0.01 107.55 70. A(C 13,C 22,H 23) 111.07 0.000000 0.00 111.08 71. A(C 4,C 22,H 23) 111.07 0.000020 -0.01 111.07 72. A(C 4,C 22,C 13) 113.40 -0.000029 0.02 113.41 73. D(C 8,C 2,C 1,C 3) 163.15 -0.000025 0.05 163.20 74. D(C 8,C 2,C 1,H 0) 0.67 -0.000024 0.10 0.78 75. D(C 4,C 2,C 1,H 0) -176.98 -0.000014 0.08 -176.90 76. D(C 4,C 2,C 1,C 3) -14.50 -0.000015 0.03 -14.47 77. D(C 13,C 3,C 1,H 0) 177.75 0.000014 -0.07 177.68 78. D(C 9,C 3,C 1,C 2) -162.48 0.000021 -0.05 -162.52 79. D(C 9,C 3,C 1,H 0) -0.00 0.000022 -0.10 -0.10 80. D(C 13,C 3,C 1,C 2) 15.28 0.000013 -0.02 15.26 81. D(C 22,C 4,C 2,C 8) 170.45 0.000011 -0.04 170.41 82. D(C 22,C 4,C 2,C 1) -11.74 0.000002 -0.01 -11.75 83. D(C 5,C 4,C 2,C 1) 173.94 -0.000012 0.03 173.97 84. D(C 5,C 4,C 2,C 8) -3.87 -0.000003 0.01 -3.86 85. D(C 6,C 5,C 4,C 22) -170.86 -0.000012 0.04 -170.82 86. D(C 6,C 5,C 4,C 2) 3.19 0.000003 -0.01 3.18 87. D(H 14,C 5,C 4,C 2) -178.93 -0.000002 0.00 -178.93 88. D(H 14,C 5,C 4,C 22) 7.02 -0.000017 0.05 7.07 89. D(H 15,C 6,C 5,H 14) 1.07 0.000003 -0.01 1.06 90. D(H 15,C 6,C 5,C 4) 178.93 -0.000003 0.00 178.93 91. D(C 7,C 6,C 5,H 14) -178.12 0.000002 -0.00 -178.12 92. D(C 7,C 6,C 5,C 4) -0.25 -0.000004 0.01 -0.25 93. D(H 16,C 7,C 6,H 15) -0.20 0.000003 -0.00 -0.20 94. D(H 16,C 7,C 6,C 5) 178.99 0.000005 -0.01 178.98 95. D(C 8,C 7,C 6,H 15) 178.97 0.000000 -0.00 178.97 96. D(C 8,C 7,C 6,C 5) -1.85 0.000002 -0.01 -1.85 97. D(C 2,C 8,C 7,H 16) -179.82 -0.000007 0.01 -179.80 98. D(C 2,C 8,C 7,C 6) 1.01 -0.000003 0.01 1.02 99. D(H 17,C 8,C 2,C 4) -178.73 -0.000002 0.00 -178.73 100. D(H 17,C 8,C 2,C 1) 3.55 0.000009 -0.02 3.53 101. D(H 17,C 8,C 7,C 6) -178.42 0.000005 -0.00 -178.43 102. D(C 7,C 8,C 2,C 4) 1.83 0.000005 -0.01 1.82 103. D(C 7,C 8,C 2,C 1) -175.89 0.000015 -0.03 -175.93 104. D(H 17,C 8,C 7,H 16) 0.75 0.000000 -0.00 0.75 105. D(H 20,C 9,C 3,C 13) 179.65 0.000002 -0.01 179.64 106. D(H 20,C 9,C 3,C 1) -2.53 -0.000006 0.02 -2.51 107. D(C 10,C 9,C 3,C 13) -0.88 -0.000008 0.02 -0.87 108. D(C 10,C 9,C 3,C 1) 176.94 -0.000017 0.04 176.99 109. D(H 21,C 10,C 9,H 20) -0.83 -0.000005 0.01 -0.81 110. D(H 21,C 10,C 9,C 3) 179.71 0.000006 -0.01 179.70 111. D(C 11,C 10,C 9,H 20) 178.49 -0.000004 0.01 178.50 112. D(C 11,C 10,C 9,C 3) -0.98 0.000007 -0.02 -0.99 113. D(H 18,C 11,C 10,H 21) -0.09 -0.000004 0.01 -0.09 114. D(H 18,C 11,C 10,C 9) -179.40 -0.000006 0.01 -179.39 115. D(C 12,C 11,C 10,H 21) -179.55 -0.000001 0.00 -179.54 116. D(C 12,C 11,C 10,C 9) 1.14 -0.000003 0.01 1.15 117. D(H 19,C 12,C 11,H 18) -0.90 0.000002 -0.00 -0.91 118. D(H 19,C 12,C 11,C 10) 178.55 -0.000001 0.00 178.55 119. D(C 13,C 12,C 11,H 18) -178.84 0.000004 -0.01 -178.85 120. D(C 13,C 12,C 11,C 10) 0.61 0.000001 -0.00 0.61 121. D(C 22,C 13,C 12,H 19) -6.32 0.000012 -0.03 -6.35 122. D(C 3,C 13,C 12,H 19) 179.51 0.000001 0.00 179.51 123. D(C 3,C 13,C 12,C 11) -2.53 0.000000 0.00 -2.53 124. D(C 22,C 13,C 3,C 9) -171.84 -0.000005 0.02 -171.81 125. D(C 22,C 13,C 3,C 1) 10.25 0.000002 -0.00 10.25 126. D(C 22,C 13,C 12,C 11) 171.64 0.000011 -0.03 171.60 127. D(C 12,C 13,C 3,C 9) 2.60 0.000004 -0.01 2.58 128. D(C 12,C 13,C 3,C 1) -175.32 0.000010 -0.04 -175.35 129. D(H 24,C 22,C 4,C 5) 90.64 0.000001 -0.04 90.59 130. D(H 24,C 22,C 4,C 2) -83.60 -0.000010 0.00 -83.59 131. D(H 23,C 22,C 4,C 5) -24.59 -0.000005 -0.04 -24.63 132. D(H 23,C 22,C 4,C 2) 161.18 -0.000016 0.00 161.18 133. D(C 13,C 22,C 4,C 5) -150.50 0.000001 -0.05 -150.56 134. D(C 4,C 22,C 13,C 3) -34.51 0.000004 0.02 -34.49 135. D(C 13,C 22,C 4,C 2) 35.26 -0.000009 -0.01 35.25 136. D(H 24,C 22,C 13,C 12) -90.03 0.000000 0.04 -89.99 137. D(H 24,C 22,C 13,C 3) 84.32 0.000006 0.01 84.33 138. D(H 23,C 22,C 13,C 12) 25.23 -0.000007 0.04 25.27 139. D(H 23,C 22,C 13,C 3) -160.42 -0.000001 0.01 -160.41 140. D(C 4,C 22,C 13,C 12) 151.14 -0.000002 0.05 151.19 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 17 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.078254 -0.841252 -0.297941 C 0.023386 0.240930 -0.318105 C 1.308586 0.800402 -0.147189 C -1.134382 1.030432 -0.143059 C 1.465055 2.215486 -0.102467 C 2.692285 2.775983 0.187042 C 3.831710 1.995502 0.380783 C 3.707434 0.613211 0.280417 C 2.480666 0.029062 0.034114 C -2.426954 0.490359 0.056167 C -3.526202 1.293613 0.284488 C -3.399080 2.677810 0.348022 C -2.134624 3.231864 0.150320 C -1.028634 2.450335 -0.114780 H 2.772963 3.860238 0.230470 H 4.789674 2.456698 0.590350 H 4.581219 -0.018691 0.409980 H 2.403820 -1.054203 -0.014597 H -4.258730 3.309758 0.536797 H -2.016178 4.313166 0.172027 H -2.548489 -0.589795 0.035450 H -4.499711 0.833427 0.426953 C 0.287801 3.048293 -0.508553 H 0.382503 4.071552 -0.134669 H 0.301492 3.129970 -1.612134 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.147879 -1.589736 -0.563027 1 C 6.0000 0 12.011 0.044194 0.455291 -0.601132 2 C 6.0000 0 12.011 2.472869 1.512542 -0.278146 3 C 6.0000 0 12.011 -2.143670 1.947234 -0.270341 4 C 6.0000 0 12.011 2.768552 4.186662 -0.193635 5 C 6.0000 0 12.011 5.087682 5.245848 0.353459 6 C 6.0000 0 12.011 7.240883 3.770952 0.719575 7 C 6.0000 0 12.011 7.006036 1.158801 0.529911 8 C 6.0000 0 12.011 4.687779 0.054919 0.064467 9 C 6.0000 0 12.011 -4.586278 0.926645 0.106140 10 C 6.0000 0 12.011 -6.663556 2.444575 0.537605 11 C 6.0000 0 12.011 -6.423330 5.060327 0.657666 12 C 6.0000 0 12.011 -4.033854 6.107337 0.284063 13 C 6.0000 0 12.011 -1.943837 4.630461 -0.216902 14 H 1.0000 0 1.008 5.240141 7.294792 0.435525 15 H 1.0000 0 1.008 9.051173 4.642487 1.115600 16 H 1.0000 0 1.008 8.657249 -0.035322 0.774750 17 H 1.0000 0 1.008 4.542561 -1.992155 -0.027584 18 H 1.0000 0 1.008 -8.047833 6.254535 1.014399 19 H 1.0000 0 1.008 -3.810025 8.150703 0.325085 20 H 1.0000 0 1.008 -4.815946 -1.114551 0.066991 21 H 1.0000 0 1.008 -8.503222 1.574950 0.806824 22 C 6.0000 0 12.011 0.543865 5.760438 -0.961026 23 H 1.0000 0 1.008 0.722825 7.694118 -0.254488 24 H 1.0000 0 1.008 0.569737 5.914786 -3.046492 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.087131312874 0.00000000 0.00000000 C 2 1 0 1.412076335364 118.50597699 0.00000000 C 2 1 3 1.412225652417 118.52585989 197.19715353 C 3 2 1 1.424410326496 119.82746532 183.10193026 C 5 3 2 1.379879589427 120.51850586 173.97160065 C 6 5 3 1.394623911927 121.90124397 3.18241923 C 7 6 5 1.391490351752 118.22579350 359.75205880 C 8 7 6 1.380889851984 120.82618971 358.14731261 C 4 2 1 1.414960145334 123.57156210 359.89796000 C 10 4 2 1.380468706597 121.91130853 176.98920908 C 11 10 4 1.391472913042 120.90607966 359.00632564 C 12 11 10 1.394600797664 118.13606890 1.15030976 C 13 12 11 1.379955887702 121.93169064 0.60893864 H 6 5 3 1.088118573596 118.62440331 181.06954429 H 7 6 5 1.083658523350 120.72614192 178.93087883 H 8 7 6 1.086087934031 119.83547832 178.97663872 H 9 8 7 1.087079047314 119.49401698 181.57128974 H 12 11 10 1.083508795296 121.04185855 180.60741692 H 13 12 11 1.087987123713 119.38810023 178.55195127 H 10 4 2 1.087167401187 118.59811090 357.49539591 H 11 10 4 1.086180207045 119.26546076 179.69703245 C 5 3 2 1.498131737106 117.22114341 348.25209902 H 23 5 3 1.093534001361 111.06596237 161.17705748 H 23 5 3 1.106684314904 107.55417309 276.40577200 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.054380452942 0.00000000 0.00000000 C 2 1 0 2.668437554029 118.50597699 0.00000000 C 2 1 3 2.668719722367 118.52585989 197.19715353 C 3 2 1 2.691745419406 119.82746532 183.10193026 C 5 3 2 2.607594521805 120.51850586 173.97160065 C 6 5 3 2.635457253361 121.90124397 3.18241923 C 7 6 5 2.629535682805 118.22579350 359.75205880 C 8 7 6 2.609503641362 120.82618971 358.14731261 C 4 2 1 2.673887165094 123.57156210 359.89796000 C 10 4 2 2.608707791917 121.91130853 176.98920908 C 11 10 4 2.629502728419 120.90607966 359.00632564 C 12 11 10 2.635413573733 118.13606890 1.15030976 C 13 12 11 2.607738704649 121.93169064 0.60893864 H 6 5 3 2.056246105330 118.62440331 181.06954429 H 7 6 5 2.047817831820 120.72614192 178.93087883 H 8 7 6 2.052408752675 119.83547832 178.97663872 H 9 8 7 2.054281685347 119.49401698 181.57128974 H 12 11 10 2.047534886805 121.04185855 180.60741692 H 13 12 11 2.055997701050 119.38810023 178.55195127 H 10 4 2 2.054448649971 118.59811090 357.49539591 H 11 10 4 2.052583123402 119.26546076 179.69703245 C 5 3 2 2.831058695665 117.22114341 348.25209902 H 23 5 3 2.066479780704 111.06596237 161.17705748 H 23 5 3 2.091330271874 107.55417309 276.40577200 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 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 22C basis set group => 2 Atom 23H basis set group => 1 Atom 24H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 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 22C basis set group => 2 Atom 23H basis set group => 1 Atom 24H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 346 # of primitive gaussian functions ... 732 # of contracted shells ... 198 # of contracted basis functions ... 500 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 424 # of primitive gaussian functions ... 1156 # of contracted shells ... 265 # of contracted aux-basis functions ... 807 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) 16517 of 19701 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.048 sec) Shell pair data done in ( 0.053 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.542 sec ( 0.009 min) One electron matrix time ... 0.140 sec ( 0.002 min) = 25.8% Schwartz matrix evaluation time ... 0.300 sec ( 0.005 min) = 55.3% Two index repulsion integral time ... 0.017 sec ( 0.000 min) = 3.1% Cholesky decomposition of V ... 0.012 sec ( 0.000 min) = 2.2% 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 .... 807 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... DHAide Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 96 Basis Dimension Dim .... 500 Nuclear Repulsion ENuc .... 783.1204933158 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 ... 6.377e-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 ... 0.033 sec Total time needed ... 0.073 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: DHAide.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 ( 0.2 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28906 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28906 Total number of batches ... 463 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 131.78 (66.56%) Average number of basis functions per batch ... 349.95 (69.99%) Average number of large shells per batch ... 101.47 (77.00%) Average number of large basis fcns per batch ... 264.32 (75.53%) Maximum spatial batch extension ... 7.75, 14.02, 16.36 au Average spatial batch extension ... 0.29, 0.33, 0.43 au Time for grid setup = 0.143 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) ... 11640 ( 0.0 sec) # of grid points (after weights+screening) ... 10656 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10656 Total number of batches ... 178 Average number of points per batch ... 59 Average number of grid points per atom ... 426 Average number of shells per batch ... 137.67 (69.53%) Average number of basis functions per batch ... 367.00 (73.40%) Average number of large shells per batch ... 108.21 (78.60%) Average number of large basis fcns per batch ... 285.54 (77.80%) Maximum spatial batch extension ... 7.35, 12.54, 16.44 au Average spatial batch extension ... 0.39, 0.45, 0.69 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 14680 ( 0.0 sec) # of grid points (after weights+screening) ... 13408 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13408 Total number of batches ... 221 Average number of points per batch ... 60 Average number of grid points per atom ... 536 Average number of shells per batch ... 137.21 (69.30%) Average number of basis functions per batch ... 365.34 (73.07%) Average number of large shells per batch ... 107.55 (78.39%) Average number of large basis fcns per batch ... 283.21 (77.52%) Maximum spatial batch extension ... 7.35, 13.83, 18.42 au Average spatial batch extension ... 0.37, 0.48, 0.67 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27900 ( 0.0 sec) # of grid points (after weights+screening) ... 25350 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 25350 Total number of batches ... 407 Average number of points per batch ... 62 Average number of grid points per atom ... 1014 Average number of shells per batch ... 132.85 (67.09%) Average number of basis functions per batch ... 352.38 (70.48%) Average number of large shells per batch ... 102.83 (77.40%) Average number of large basis fcns per batch ... 268.98 (76.33%) Maximum spatial batch extension ... 7.92, 13.42, 19.08 au Average spatial batch extension ... 0.30, 0.34, 0.49 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 = 0.458 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 769 GEPOL Volume ... 1518.3071 GEPOL Surface-area ... 783.6055 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)**** *** 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 -539.20226818 -539.2022681774 0.000131 0.000131 0.000072 0.000001 *** Restarting incremental Fock matrix formation *** 1 -539.20226853 -0.0000003568 0.000119 0.000274 0.000652 0.000012 2 -539.20227015 -0.0000016179 0.000012 0.000073 0.000101 0.000001 3 -539.20227014 0.0000000074 0.000025 0.000048 0.000039 0.000000 4 -539.20227017 -0.0000000226 0.000004 0.000014 0.000018 0.000000 5 -539.20227016 0.0000000078 0.000005 0.000010 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110525 ( 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 ... 110525 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4421 Average number of shells per batch ... 124.22 (62.74%) Average number of basis functions per batch ... 327.03 (65.41%) Average number of large shells per batch ... 93.58 (75.33%) Average number of large basis fcns per batch ... 240.81 (73.64%) Maximum spatial batch extension ... 8.54, 14.15, 14.15 au Average spatial batch extension ... 0.21, 0.22, 0.26 au Final grid set up in 0.8 sec Final integration ... done ( 1.3 sec) Change in XC energy ... 0.001849906 Integrated number of electrons ... 96.000067799 Previous integrated no of electrons ... 96.022647617 Old exchange energy = -8.916803213 Eh New exchange energy = -8.916725774 Eh Exchange energy change after final integration = 0.000077439 Eh Total energy after final integration = -539.200342812 Eh Final COS-X integration done in = 10.232 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -539.20034281 Eh -14672.38726 eV Components: Nuclear Repulsion : 783.12049332 Eh 21309.79199 eV Electronic Energy : -1322.32083613 Eh -35982.17925 eV One Electron Energy: -2298.02913521 Eh -62532.55186 eV Two Electron Energy: 975.70829909 Eh 26550.37261 eV CPCM Dielectric : -0.08093594 Eh -2.20238 eV Virial components: Potential Energy : -1075.96066461 Eh -29278.37817 eV Kinetic Energy : 536.76032180 Eh 14605.99091 eV Virial Ratio : 2.00454583 DFT components: N(Alpha) : 48.000033899719 electrons N(Beta) : 48.000033899719 electrons N(Total) : 96.000067799437 electrons E(X) : -66.574198055314 Eh E(C) : -3.790749631106 Eh E(XC) : -70.364947686419 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.95665425 Charge-correction : -0.00533641 Eh -0.14521 eV Free-energy (cav+disp) : 0.00447040 Eh 0.12165 eV Corrected G(solv) : -539.20120882 Eh -14672.41082 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.2333e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.6609e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.4873e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0987e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (DHAide.gbw) **** **** DENSITY FILE WAS UPDATED (DHAide.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAide.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.016241 -272.5558 1 1.0000 -10.015361 -272.5318 2 1.0000 -10.015308 -272.5304 3 1.0000 -10.011581 -272.4290 4 1.0000 -10.011476 -272.4261 5 1.0000 -10.011067 -272.4150 6 1.0000 -10.010956 -272.4120 7 1.0000 -10.010430 -272.3977 8 1.0000 -10.010335 -272.3951 9 1.0000 -10.003103 -272.1983 10 1.0000 -10.002905 -272.1929 11 1.0000 -10.001007 -272.1412 12 1.0000 -10.000815 -272.1360 13 1.0000 -9.973162 -271.3835 14 1.0000 -0.821548 -22.3554 15 1.0000 -0.797026 -21.6882 16 1.0000 -0.744317 -20.2539 17 1.0000 -0.722559 -19.6618 18 1.0000 -0.694320 -18.8934 19 1.0000 -0.685424 -18.6513 20 1.0000 -0.646335 -17.5877 21 1.0000 -0.600278 -16.3344 22 1.0000 -0.557359 -15.1665 23 1.0000 -0.550342 -14.9756 24 1.0000 -0.540662 -14.7122 25 1.0000 -0.497880 -13.5480 26 1.0000 -0.471111 -12.8196 27 1.0000 -0.454162 -12.3584 28 1.0000 -0.422913 -11.5080 29 1.0000 -0.407951 -11.1009 30 1.0000 -0.398733 -10.8501 31 1.0000 -0.396672 -10.7940 32 1.0000 -0.394520 -10.7354 33 1.0000 -0.371819 -10.1177 34 1.0000 -0.357526 -9.7288 35 1.0000 -0.355598 -9.6763 36 1.0000 -0.342661 -9.3243 37 1.0000 -0.330776 -9.0009 38 1.0000 -0.328659 -8.9433 39 1.0000 -0.322461 -8.7746 40 1.0000 -0.300351 -8.1730 41 1.0000 -0.282765 -7.6944 42 1.0000 -0.276233 -7.5167 43 1.0000 -0.264304 -7.1921 44 1.0000 -0.224072 -6.0973 45 1.0000 -0.215976 -5.8770 46 1.0000 -0.212438 -5.7807 47 1.0000 -0.115076 -3.1314 48 0.0000 -0.007031 -0.1913 49 0.0000 -0.003939 -0.1072 50 0.0000 0.007298 0.1986 51 0.0000 0.049714 1.3528 52 0.0000 0.053626 1.4592 53 0.0000 0.061500 1.6735 54 0.0000 0.063497 1.7278 55 0.0000 0.075970 2.0673 56 0.0000 0.089178 2.4267 57 0.0000 0.096698 2.6313 58 0.0000 0.106939 2.9099 59 0.0000 0.108463 2.9514 60 0.0000 0.120415 3.2767 61 0.0000 0.131849 3.5878 62 0.0000 0.138677 3.7736 63 0.0000 0.142034 3.8649 64 0.0000 0.150112 4.0848 65 0.0000 0.152164 4.1406 66 0.0000 0.166627 4.5342 67 0.0000 0.177030 4.8172 68 0.0000 0.182404 4.9635 69 0.0000 0.186881 5.0853 70 0.0000 0.196044 5.3346 71 0.0000 0.206319 5.6142 72 0.0000 0.209185 5.6922 73 0.0000 0.216405 5.8887 74 0.0000 0.217558 5.9201 75 0.0000 0.231719 6.3054 76 0.0000 0.239543 6.5183 77 0.0000 0.244160 6.6439 78 0.0000 0.248882 6.7724 79 0.0000 0.253038 6.8855 80 0.0000 0.261337 7.1113 81 0.0000 0.265632 7.2282 82 0.0000 0.282178 7.6785 83 0.0000 0.283430 7.7125 84 0.0000 0.289711 7.8834 85 0.0000 0.290056 7.8928 86 0.0000 0.295387 8.0379 87 0.0000 0.301316 8.1992 88 0.0000 0.301980 8.2173 89 0.0000 0.321673 8.7532 90 0.0000 0.331846 9.0300 91 0.0000 0.333213 9.0672 92 0.0000 0.337735 9.1902 93 0.0000 0.340369 9.2619 94 0.0000 0.345350 9.3974 95 0.0000 0.356076 9.6893 96 0.0000 0.369675 10.0594 97 0.0000 0.370391 10.0788 98 0.0000 0.380404 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36.7743 201 0.0000 1.358832 36.9757 202 0.0000 1.377058 37.4717 203 0.0000 1.407438 38.2983 204 0.0000 1.408111 38.3167 205 0.0000 1.419360 38.6227 206 0.0000 1.425906 38.8009 207 0.0000 1.436044 39.0767 208 0.0000 1.442949 39.2647 209 0.0000 1.449109 39.4323 210 0.0000 1.467771 39.9401 211 0.0000 1.484440 40.3937 212 0.0000 1.489422 40.5292 213 0.0000 1.508693 41.0536 214 0.0000 1.516783 41.2738 215 0.0000 1.518470 41.3197 216 0.0000 1.535123 41.7728 217 0.0000 1.537280 41.8315 218 0.0000 1.570358 42.7316 219 0.0000 1.579519 42.9809 220 0.0000 1.582170 43.0530 221 0.0000 1.585588 43.1460 222 0.0000 1.598292 43.4917 223 0.0000 1.608079 43.7580 224 0.0000 1.621748 44.1300 225 0.0000 1.628163 44.3046 226 0.0000 1.629851 44.3505 227 0.0000 1.665027 45.3077 228 0.0000 1.668430 45.4003 229 0.0000 1.674952 45.5778 230 0.0000 1.679374 45.6981 231 0.0000 1.685315 45.8597 232 0.0000 1.687444 45.9177 233 0.0000 1.696632 46.1677 234 0.0000 1.707251 46.4567 235 0.0000 1.716251 46.7016 236 0.0000 1.717975 46.7485 237 0.0000 1.735333 47.2208 238 0.0000 1.740177 47.3526 239 0.0000 1.763387 47.9842 240 0.0000 1.791078 48.7377 241 0.0000 1.831245 49.8307 242 0.0000 1.847556 50.2745 243 0.0000 1.855046 50.4784 244 0.0000 1.867807 50.8256 245 0.0000 1.892794 51.5055 246 0.0000 1.908900 51.9438 247 0.0000 1.913352 52.0649 248 0.0000 1.960675 53.3527 249 0.0000 1.966119 53.5008 250 0.0000 1.970313 53.6149 251 0.0000 1.978152 53.8283 252 0.0000 1.999542 54.4103 253 0.0000 2.015068 54.8328 254 0.0000 2.017405 54.8964 255 0.0000 2.021845 55.0172 256 0.0000 2.054721 55.9118 257 0.0000 2.066451 56.2310 258 0.0000 2.089200 56.8500 259 0.0000 2.098439 57.1014 260 0.0000 2.108560 57.3768 261 0.0000 2.130591 57.9763 262 0.0000 2.140731 58.2523 263 0.0000 2.147636 58.4402 264 0.0000 2.162789 58.8525 265 0.0000 2.173638 59.1477 266 0.0000 2.178915 59.2913 267 0.0000 2.189435 59.5776 268 0.0000 2.198177 59.8154 269 0.0000 2.217565 60.3430 270 0.0000 2.225838 60.5681 271 0.0000 2.249240 61.2049 272 0.0000 2.252336 61.2892 273 0.0000 2.275058 61.9075 274 0.0000 2.277051 61.9617 275 0.0000 2.301948 62.6392 276 0.0000 2.311604 62.9019 277 0.0000 2.351787 63.9954 278 0.0000 2.360717 64.2384 279 0.0000 2.401290 65.3424 280 0.0000 2.420490 65.8649 281 0.0000 2.432495 66.1916 282 0.0000 2.442691 66.4690 283 0.0000 2.448212 66.6192 284 0.0000 2.461072 66.9692 285 0.0000 2.500661 68.0465 286 0.0000 2.502922 68.1080 287 0.0000 2.506438 68.2036 288 0.0000 2.529624 68.8346 289 0.0000 2.535557 68.9960 290 0.0000 2.561299 69.6965 291 0.0000 2.564600 69.7863 292 0.0000 2.582103 70.2626 293 0.0000 2.588297 70.4311 294 0.0000 2.596989 70.6677 295 0.0000 2.614798 71.1523 296 0.0000 2.623887 71.3996 297 0.0000 2.634213 71.6806 298 0.0000 2.640989 71.8650 299 0.0000 2.647241 72.0351 300 0.0000 2.661434 72.4213 301 0.0000 2.665367 72.5283 302 0.0000 2.676745 72.8379 303 0.0000 2.697023 73.3897 304 0.0000 2.703999 73.5795 305 0.0000 2.706855 73.6573 306 0.0000 2.717815 73.9555 307 0.0000 2.737088 74.4799 308 0.0000 2.743310 74.6493 309 0.0000 2.746630 74.7396 310 0.0000 2.756224 75.0007 311 0.0000 2.770880 75.3995 312 0.0000 2.778417 75.6046 313 0.0000 2.783113 75.7324 314 0.0000 2.797954 76.1362 315 0.0000 2.802616 76.2631 316 0.0000 2.813515 76.5596 317 0.0000 2.816320 76.6360 318 0.0000 2.822262 76.7977 319 0.0000 2.835667 77.1624 320 0.0000 2.845889 77.4406 321 0.0000 2.851792 77.6012 322 0.0000 2.864404 77.9444 323 0.0000 2.866856 78.0111 324 0.0000 2.876320 78.2687 325 0.0000 2.895902 78.8015 326 0.0000 2.918982 79.4295 327 0.0000 2.927203 79.6532 328 0.0000 2.936444 79.9047 329 0.0000 2.942681 80.0744 330 0.0000 2.953291 80.3631 331 0.0000 2.957030 80.4649 332 0.0000 2.973404 80.9104 333 0.0000 2.981807 81.1391 334 0.0000 2.984922 81.2239 335 0.0000 2.992883 81.4405 336 0.0000 3.015707 82.0616 337 0.0000 3.021675 82.2239 338 0.0000 3.025487 82.3277 339 0.0000 3.049947 82.9933 340 0.0000 3.054229 83.1098 341 0.0000 3.060617 83.2836 342 0.0000 3.066627 83.4472 343 0.0000 3.070246 83.5456 344 0.0000 3.079069 83.7857 345 0.0000 3.093124 84.1682 346 0.0000 3.115827 84.7860 347 0.0000 3.128116 85.1204 348 0.0000 3.136229 85.3411 349 0.0000 3.142885 85.5222 350 0.0000 3.161963 86.0414 351 0.0000 3.170019 86.2606 352 0.0000 3.180342 86.5415 353 0.0000 3.185214 86.6741 354 0.0000 3.188855 86.7732 355 0.0000 3.198851 87.0451 356 0.0000 3.215196 87.4899 357 0.0000 3.218650 87.5839 358 0.0000 3.230925 87.9179 359 0.0000 3.234413 88.0128 360 0.0000 3.243001 88.2465 361 0.0000 3.246913 88.3530 362 0.0000 3.255643 88.5906 363 0.0000 3.266834 88.8951 364 0.0000 3.274950 89.1159 365 0.0000 3.286147 89.4206 366 0.0000 3.295611 89.6781 367 0.0000 3.302612 89.8687 368 0.0000 3.312538 90.1387 369 0.0000 3.331884 90.6652 370 0.0000 3.343791 90.9892 371 0.0000 3.347714 91.0959 372 0.0000 3.354072 91.2689 373 0.0000 3.356035 91.3224 374 0.0000 3.380142 91.9783 375 0.0000 3.389414 92.2306 376 0.0000 3.399060 92.4931 377 0.0000 3.404075 92.6296 378 0.0000 3.409375 92.7738 379 0.0000 3.428572 93.2962 380 0.0000 3.429694 93.3267 381 0.0000 3.446474 93.7833 382 0.0000 3.447320 93.8063 383 0.0000 3.456883 94.0666 384 0.0000 3.467670 94.3601 385 0.0000 3.491968 95.0213 386 0.0000 3.492435 95.0340 387 0.0000 3.497664 95.1763 388 0.0000 3.499817 95.2349 389 0.0000 3.533390 96.1484 390 0.0000 3.539548 96.3160 391 0.0000 3.545355 96.4740 392 0.0000 3.548431 96.5577 393 0.0000 3.557005 96.7910 394 0.0000 3.571789 97.1933 395 0.0000 3.575556 97.2958 396 0.0000 3.581276 97.4515 397 0.0000 3.621929 98.5577 398 0.0000 3.629401 98.7610 399 0.0000 3.669147 99.8426 400 0.0000 3.671092 99.8955 401 0.0000 3.704813 100.8131 402 0.0000 3.708405 100.9108 403 0.0000 3.728824 101.4665 404 0.0000 3.745682 101.9252 405 0.0000 3.776591 102.7663 406 0.0000 3.798237 103.3553 407 0.0000 3.803052 103.4863 408 0.0000 3.821602 103.9911 409 0.0000 3.839236 104.4709 410 0.0000 3.854401 104.8836 411 0.0000 3.875912 105.4689 412 0.0000 3.900957 106.1504 413 0.0000 3.902148 106.1828 414 0.0000 3.908792 106.3636 415 0.0000 3.927159 106.8634 416 0.0000 3.931201 106.9734 417 0.0000 3.949856 107.4810 418 0.0000 3.961858 107.8076 419 0.0000 3.974231 108.1443 420 0.0000 4.004060 108.9560 421 0.0000 4.017286 109.3159 422 0.0000 4.038602 109.8959 423 0.0000 4.058612 110.4405 424 0.0000 4.063517 110.5739 425 0.0000 4.076332 110.9226 426 0.0000 4.116906 112.0267 427 0.0000 4.129266 112.3630 428 0.0000 4.154892 113.0603 429 0.0000 4.165769 113.3564 430 0.0000 4.166919 113.3876 431 0.0000 4.182074 113.8000 432 0.0000 4.198864 114.2569 433 0.0000 4.206681 114.4696 434 0.0000 4.228021 115.0503 435 0.0000 4.229797 115.0986 436 0.0000 4.235642 115.2577 437 0.0000 4.260300 115.9287 438 0.0000 4.261618 115.9645 439 0.0000 4.285028 116.6015 440 0.0000 4.290622 116.7537 441 0.0000 4.298512 116.9685 442 0.0000 4.314271 117.3973 443 0.0000 4.318495 117.5122 444 0.0000 4.370561 118.9290 445 0.0000 4.378897 119.1559 446 0.0000 4.396326 119.6301 447 0.0000 4.426983 120.4643 448 0.0000 4.468308 121.5888 449 0.0000 4.495388 122.3257 450 0.0000 4.525297 123.1396 451 0.0000 4.564348 124.2022 452 0.0000 4.572453 124.4228 453 0.0000 4.618253 125.6691 454 0.0000 4.622535 125.7856 455 0.0000 4.638765 126.2272 456 0.0000 4.684416 127.4695 457 0.0000 4.690900 127.6459 458 0.0000 4.725020 128.5743 459 0.0000 4.761172 129.5581 460 0.0000 4.762950 129.6065 461 0.0000 4.796723 130.5255 462 0.0000 4.802846 130.6921 463 0.0000 4.824355 131.2774 464 0.0000 4.826202 131.3276 465 0.0000 4.835113 131.5701 466 0.0000 4.941590 134.4675 467 0.0000 4.947391 134.6254 468 0.0000 4.965050 135.1059 469 0.0000 5.018379 136.5570 470 0.0000 5.050224 137.4236 471 0.0000 5.102780 138.8537 472 0.0000 5.134982 139.7300 473 0.0000 5.146074 140.0318 474 0.0000 5.226406 142.2177 475 0.0000 5.273452 143.4979 476 0.0000 5.303931 144.3273 477 0.0000 5.342940 145.3888 478 0.0000 5.434510 147.8805 479 0.0000 5.467996 148.7917 480 0.0000 5.513850 150.0395 481 0.0000 5.514544 150.0584 482 0.0000 5.596229 152.2811 483 0.0000 5.602227 152.4444 484 0.0000 5.709649 155.3675 485 0.0000 5.917200 161.0152 486 0.0000 21.933800 596.8490 487 0.0000 22.294602 606.6670 488 0.0000 22.538617 613.3070 489 0.0000 22.617368 615.4499 490 0.0000 22.643435 616.1592 491 0.0000 22.657971 616.5547 492 0.0000 22.680214 617.1600 493 0.0000 22.807461 620.6226 494 0.0000 22.824165 621.0771 495 0.0000 22.881823 622.6461 496 0.0000 22.883677 622.6965 497 0.0000 23.061922 627.5468 498 0.0000 23.403921 636.8531 499 0.0000 23.544024 640.6655 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.113963 0.000000 1 C : -0.640324 0.000000 2 C : 0.243698 0.000000 3 C : 0.242491 0.000000 4 C : 0.047861 0.000000 5 C : -0.290143 0.000000 6 C : -0.212394 0.000000 7 C : -0.139415 0.000000 8 C : -0.379114 0.000000 9 C : -0.372344 0.000000 10 C : -0.132358 0.000000 11 C : -0.216839 0.000000 12 C : -0.288499 0.000000 13 C : 0.042178 0.000000 14 H : 0.112121 0.000000 15 H : 0.111737 0.000000 16 H : 0.111277 0.000000 17 H : 0.111756 0.000000 18 H : 0.108193 0.000000 19 H : 0.115747 0.000000 20 H : 0.107413 0.000000 21 H : 0.112747 0.000000 22 C : -0.079050 0.000000 23 H : 0.106324 0.000000 24 H : 0.062973 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 : 0.863689 s : 0.863689 pz : 0.007483 p : 0.022348 px : 0.003659 py : 0.011205 1 C s : 3.408090 s : 3.408090 pz : 1.309067 p : 3.132677 px : 0.900427 py : 0.923183 dz2 : 0.005542 d : 0.092533 dxz : 0.022773 dyz : 0.004875 dx2y2 : 0.040416 dxy : 0.018927 f0 : 0.001269 f : 0.007024 f+1 : 0.000787 f-1 : 0.000817 f+2 : 0.000340 f-2 : 0.000705 f+3 : 0.002034 f-3 : 0.001072 2 C s : 3.145973 s : 3.145973 pz : 0.892607 p : 2.447209 px : 0.772311 py : 0.782291 dz2 : 0.007401 d : 0.153181 dxz : 0.040299 dyz : 0.020885 dx2y2 : 0.041424 dxy : 0.043172 f0 : 0.001550 f : 0.009939 f+1 : 0.000770 f-1 : 0.000614 f+2 : 0.001215 f-2 : 0.001049 f+3 : 0.003336 f-3 : 0.001406 3 C s : 3.152172 s : 3.152172 pz : 0.889710 p : 2.442235 px : 0.769130 py : 0.783396 dz2 : 0.007804 d : 0.153159 dxz : 0.036924 dyz : 0.024060 dx2y2 : 0.041891 dxy : 0.042480 f0 : 0.001543 f : 0.009943 f+1 : 0.000785 f-1 : 0.000611 f+2 : 0.001109 f-2 : 0.001145 f+3 : 0.003314 f-3 : 0.001436 4 C s : 3.222411 s : 3.222411 pz : 0.974355 p : 2.581182 px : 0.825628 py : 0.781199 dz2 : 0.012372 d : 0.138923 dxz : 0.020986 dyz : 0.021392 dx2y2 : 0.040472 dxy : 0.043702 f0 : 0.001232 f : 0.009622 f+1 : 0.001070 f-1 : 0.000695 f+2 : 0.001100 f-2 : 0.000971 f+3 : 0.003163 f-3 : 0.001392 5 C s : 3.306738 s : 3.306738 pz : 1.021371 p : 2.871462 px : 0.937596 py : 0.912495 dz2 : 0.008026 d : 0.104537 dxz : 0.028268 dyz : 0.004708 dx2y2 : 0.044327 dxy : 0.019208 f0 : 0.001136 f : 0.007407 f+1 : 0.000876 f-1 : 0.000743 f+2 : 0.000364 f-2 : 0.001219 f+3 : 0.002022 f-3 : 0.001047 6 C s : 3.137239 s : 3.137239 pz : 1.074054 p : 2.975951 px : 0.956856 py : 0.945041 dz2 : 0.004421 d : 0.092054 dxz : 0.009646 dyz : 0.018991 dx2y2 : 0.028717 dxy : 0.030280 f0 : 0.001335 f : 0.007149 f+1 : 0.000787 f-1 : 0.000635 f+2 : 0.000839 f-2 : 0.000621 f+3 : 0.002072 f-3 : 0.000860 7 C s : 3.161795 s : 3.161795 pz : 0.990313 p : 2.869182 px : 0.937148 py : 0.941721 dz2 : 0.006465 d : 0.101205 dxz : 0.012460 dyz : 0.021071 dx2y2 : 0.021563 dxy : 0.039646 f0 : 0.001281 f : 0.007234 f+1 : 0.000838 f-1 : 0.000574 f+2 : 0.001193 f-2 : 0.000373 f+3 : 0.002065 f-3 : 0.000910 8 C s : 3.346833 s : 3.346833 pz : 1.075981 p : 2.928308 px : 0.920664 py : 0.931664 dz2 : 0.006645 d : 0.096803 dxz : 0.022477 dyz : 0.005034 dx2y2 : 0.043356 dxy : 0.019292 f0 : 0.001182 f : 0.007170 f+1 : 0.000800 f-1 : 0.000730 f+2 : 0.000377 f-2 : 0.000955 f+3 : 0.002136 f-3 : 0.000989 9 C s : 3.340936 s : 3.340936 pz : 1.074108 p : 2.928967 px : 0.929505 py : 0.925353 dz2 : 0.006583 d : 0.095254 dxz : 0.022522 dyz : 0.004977 dx2y2 : 0.041224 dxy : 0.019948 f0 : 0.001193 f : 0.007186 f+1 : 0.000797 f-1 : 0.000747 f+2 : 0.000406 f-2 : 0.000927 f+3 : 0.002006 f-3 : 0.001110 10 C s : 3.123081 s : 3.123081 pz : 0.992076 p : 2.901695 px : 0.954363 py : 0.955256 dz2 : 0.005192 d : 0.100287 dxz : 0.009105 dyz : 0.025133 dx2y2 : 0.030264 dxy : 0.030593 f0 : 0.001317 f : 0.007295 f+1 : 0.000814 f-1 : 0.000611 f+2 : 0.000929 f-2 : 0.000664 f+3 : 0.002039 f-3 : 0.000920 11 C s : 3.180272 s : 3.180272 pz : 1.072893 p : 2.937303 px : 0.933363 py : 0.931047 dz2 : 0.005063 d : 0.092168 dxz : 0.011631 dyz : 0.016586 dx2y2 : 0.021280 dxy : 0.037608 f0 : 0.001344 f : 0.007095 f+1 : 0.000798 f-1 : 0.000575 f+2 : 0.001080 f-2 : 0.000341 f+3 : 0.002018 f-3 : 0.000939 12 C s : 3.304251 s : 3.304251 pz : 1.022658 p : 2.871442 px : 0.933477 py : 0.915307 dz2 : 0.007760 d : 0.105394 dxz : 0.028451 dyz : 0.004593 dx2y2 : 0.045026 dxy : 0.019565 f0 : 0.001157 f : 0.007412 f+1 : 0.000811 f-1 : 0.000774 f+2 : 0.000406 f-2 : 0.001158 f+3 : 0.002101 f-3 : 0.001006 13 C s : 3.217212 s : 3.217212 pz : 0.979639 p : 2.592833 px : 0.849581 py : 0.763612 dz2 : 0.011472 d : 0.138158 dxz : 0.021351 dyz : 0.021267 dx2y2 : 0.042491 dxy : 0.041577 f0 : 0.001281 f : 0.009619 f+1 : 0.001067 f-1 : 0.000653 f+2 : 0.001119 f-2 : 0.000946 f+3 : 0.003219 f-3 : 0.001335 14 H s : 0.866519 s : 0.866519 pz : 0.005091 p : 0.021359 px : 0.003916 py : 0.012352 15 H s : 0.865755 s : 0.865755 pz : 0.006308 p : 0.022508 px : 0.010786 py : 0.005414 16 H s : 0.867048 s : 0.867048 pz : 0.005202 p : 0.021675 px : 0.009543 py : 0.006931 17 H s : 0.866756 s : 0.866756 pz : 0.005601 p : 0.021488 px : 0.003803 py : 0.012085 18 H s : 0.869529 s : 0.869529 pz : 0.006249 p : 0.022278 px : 0.009266 py : 0.006763 19 H s : 0.863015 s : 0.863015 pz : 0.005080 p : 0.021239 px : 0.003934 py : 0.012225 20 H s : 0.871026 s : 0.871026 pz : 0.005589 p : 0.021560 px : 0.003877 py : 0.012094 21 H s : 0.865401 s : 0.865401 pz : 0.005231 p : 0.021851 px : 0.011115 py : 0.005506 22 C s : 3.002189 s : 3.002189 pz : 1.011494 p : 2.970839 px : 0.925572 py : 1.033774 dz2 : 0.024437 d : 0.100421 dxz : 0.018952 dyz : 0.008842 dx2y2 : 0.031330 dxy : 0.016861 f0 : 0.001196 f : 0.005601 f+1 : 0.000549 f-1 : 0.000217 f+2 : 0.000594 f-2 : 0.000564 f+3 : 0.001386 f-3 : 0.001095 23 H s : 0.872553 s : 0.872553 pz : 0.005114 p : 0.021124 px : 0.004485 py : 0.011525 24 H s : 0.915856 s : 0.915856 pz : 0.012053 p : 0.021171 px : 0.004508 py : 0.004609 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 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 23 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 24 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.134262 0.000000 1 C : -0.247274 0.000000 2 C : -0.161948 0.000000 3 C : -0.161772 0.000000 4 C : -0.136479 0.000000 5 C : -0.167962 0.000000 6 C : -0.232512 0.000000 7 C : -0.202236 0.000000 8 C : -0.172114 0.000000 9 C : -0.171495 0.000000 10 C : -0.202210 0.000000 11 C : -0.231565 0.000000 12 C : -0.167839 0.000000 13 C : -0.136523 0.000000 14 H : 0.147668 0.000000 15 H : 0.137506 0.000000 16 H : 0.143367 0.000000 17 H : 0.143017 0.000000 18 H : 0.137818 0.000000 19 H : 0.147642 0.000000 20 H : 0.143236 0.000000 21 H : 0.143195 0.000000 22 C : -0.183842 0.000000 23 H : 0.148910 0.000000 24 H : 0.149149 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.802179 s : 0.802179 pz : 0.021176 p : 0.063559 px : 0.010769 py : 0.031613 1 C s : 2.750954 s : 2.750954 pz : 1.118621 p : 3.091617 px : 1.001530 py : 0.971467 dz2 : 0.026309 d : 0.364956 dxz : 0.072161 dyz : 0.016266 dx2y2 : 0.151743 dxy : 0.098477 f0 : 0.003282 f : 0.039746 f+1 : 0.004578 f-1 : 0.003130 f+2 : 0.002264 f-2 : 0.005859 f+3 : 0.012752 f-3 : 0.007882 2 C s : 2.694355 s : 2.694355 pz : 0.834259 p : 2.840559 px : 1.003096 py : 1.003204 dz2 : 0.039602 d : 0.567686 dxz : 0.120101 dyz : 0.074819 dx2y2 : 0.164639 dxy : 0.168525 f0 : 0.003640 f : 0.059348 f+1 : 0.004209 f-1 : 0.004158 f+2 : 0.008469 f-2 : 0.007629 f+3 : 0.021106 f-3 : 0.010135 3 C s : 2.694381 s : 2.694381 pz : 0.835157 p : 2.840662 px : 1.001180 py : 1.004326 dz2 : 0.040003 d : 0.567378 dxz : 0.110533 dyz : 0.084431 dx2y2 : 0.165214 dxy : 0.167197 f0 : 0.003645 f : 0.059351 f+1 : 0.004235 f-1 : 0.004160 f+2 : 0.007633 f-2 : 0.008476 f+3 : 0.021192 f-3 : 0.010010 4 C s : 2.699894 s : 2.699894 pz : 0.893251 p : 2.864848 px : 0.978791 py : 0.992805 dz2 : 0.047271 d : 0.515031 dxz : 0.072905 dyz : 0.073972 dx2y2 : 0.154068 dxy : 0.166815 f0 : 0.003949 f : 0.056706 f+1 : 0.004928 f-1 : 0.004580 f+2 : 0.007487 f-2 : 0.006198 f+3 : 0.019999 f-3 : 0.009565 5 C s : 2.758399 s : 2.758399 pz : 0.917469 p : 2.953981 px : 1.051981 py : 0.984531 dz2 : 0.033687 d : 0.411887 dxz : 0.098488 dyz : 0.014974 dx2y2 : 0.163875 dxy : 0.100863 f0 : 0.002912 f : 0.043694 f+1 : 0.004226 f-1 : 0.003430 f+2 : 0.002466 f-2 : 0.008550 f+3 : 0.013851 f-3 : 0.008260 6 C s : 2.763939 s : 2.763939 pz : 0.980952 p : 3.032717 px : 0.999671 py : 1.052094 dz2 : 0.025470 d : 0.392627 dxz : 0.033662 dyz : 0.070779 dx2y2 : 0.123828 dxy : 0.138888 f0 : 0.003441 f : 0.043229 f+1 : 0.003155 f-1 : 0.004286 f+2 : 0.005614 f-2 : 0.004108 f+3 : 0.014656 f-3 : 0.007967 7 C s : 2.765414 s : 2.765414 pz : 0.912663 p : 2.974664 px : 1.016246 py : 1.045755 dz2 : 0.030373 d : 0.417885 dxz : 0.042079 dyz : 0.077438 dx2y2 : 0.107601 dxy : 0.160393 f0 : 0.003034 f : 0.044273 f+1 : 0.003729 f-1 : 0.003772 f+2 : 0.008304 f-2 : 0.002629 f+3 : 0.014717 f-3 : 0.008089 8 C s : 2.759631 s : 2.759631 pz : 0.962010 p : 2.986760 px : 1.044663 py : 0.980087 dz2 : 0.029905 d : 0.384189 dxz : 0.077124 dyz : 0.014526 dx2y2 : 0.162234 dxy : 0.100401 f0 : 0.003025 f : 0.041534 f+1 : 0.004318 f-1 : 0.003200 f+2 : 0.002359 f-2 : 0.006712 f+3 : 0.014101 f-3 : 0.007819 9 C s : 2.759421 s : 2.759421 pz : 0.960895 p : 2.986251 px : 1.039851 py : 0.985505 dz2 : 0.030081 d : 0.384267 dxz : 0.076586 dyz : 0.014755 dx2y2 : 0.161242 dxy : 0.101604 f0 : 0.003016 f : 0.041555 f+1 : 0.004221 f-1 : 0.003294 f+2 : 0.002399 f-2 : 0.006661 f+3 : 0.013552 f-3 : 0.008413 10 C s : 2.764943 s : 2.764943 pz : 0.911781 p : 2.974978 px : 1.002288 py : 1.060908 dz2 : 0.028866 d : 0.418010 dxz : 0.028771 dyz : 0.091458 dx2y2 : 0.127946 dxy : 0.140969 f0 : 0.003044 f : 0.044279 f+1 : 0.003400 f-1 : 0.004053 f+2 : 0.006161 f-2 : 0.004684 f+3 : 0.014517 f-3 : 0.008419 11 C s : 2.764341 s : 2.764341 pz : 0.980023 p : 3.031589 px : 1.012001 py : 1.039564 dz2 : 0.025702 d : 0.392370 dxz : 0.042154 dyz : 0.060999 dx2y2 : 0.106258 dxy : 0.157258 f0 : 0.003402 f : 0.043266 f+1 : 0.003565 f-1 : 0.003896 f+2 : 0.007513 f-2 : 0.002147 f+3 : 0.014559 f-3 : 0.008185 12 C s : 2.758468 s : 2.758468 pz : 0.916790 p : 2.953989 px : 1.053299 py : 0.983899 dz2 : 0.032991 d : 0.411707 dxz : 0.099227 dyz : 0.014031 dx2y2 : 0.163371 dxy : 0.102087 f0 : 0.002880 f : 0.043674 f+1 : 0.004170 f-1 : 0.003467 f+2 : 0.002650 f-2 : 0.008285 f+3 : 0.013900 f-3 : 0.008323 13 C s : 2.700025 s : 2.700025 pz : 0.892039 p : 2.864945 px : 0.969188 py : 1.003719 dz2 : 0.046032 d : 0.514867 dxz : 0.071878 dyz : 0.074634 dx2y2 : 0.160054 dxy : 0.162269 f0 : 0.003940 f : 0.056686 f+1 : 0.004951 f-1 : 0.004462 f+2 : 0.007164 f-2 : 0.006408 f+3 : 0.020340 f-3 : 0.009421 14 H s : 0.792904 s : 0.792904 pz : 0.014219 p : 0.059428 px : 0.011232 py : 0.033977 15 H s : 0.800631 s : 0.800631 pz : 0.017529 p : 0.061863 px : 0.029066 py : 0.015268 16 H s : 0.797171 s : 0.797171 pz : 0.014295 p : 0.059462 px : 0.026019 py : 0.019147 17 H s : 0.796358 s : 0.796358 pz : 0.015757 p : 0.060625 px : 0.011191 py : 0.033676 18 H s : 0.800274 s : 0.800274 pz : 0.017382 p : 0.061908 px : 0.025620 py : 0.018906 19 H s : 0.792914 s : 0.792914 pz : 0.014225 p : 0.059444 px : 0.011412 py : 0.033807 20 H s : 0.796176 s : 0.796176 pz : 0.015691 p : 0.060588 px : 0.011391 py : 0.033506 21 H s : 0.797392 s : 0.797392 pz : 0.014368 p : 0.059413 px : 0.029555 py : 0.015490 22 C s : 2.748143 s : 2.748143 pz : 1.011595 p : 2.997563 px : 0.989137 py : 0.996832 dz2 : 0.105842 d : 0.398479 dxz : 0.063574 dyz : 0.034437 dx2y2 : 0.115944 dxy : 0.078682 f0 : 0.006387 f : 0.039657 f+1 : 0.003947 f-1 : 0.001631 f+2 : 0.006032 f-2 : 0.006180 f+3 : 0.008391 f-3 : 0.007088 23 H s : 0.792221 s : 0.792221 pz : 0.015926 p : 0.058869 px : 0.012053 py : 0.030891 24 H s : 0.792295 s : 0.792295 pz : 0.033272 p : 0.058556 px : 0.012616 py : 0.012668 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 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 23 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 24 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.8860 1.0000 0.1140 0.9663 0.9663 -0.0000 1 C 6.6403 6.0000 -0.6403 3.6954 3.6954 -0.0000 2 C 5.7563 6.0000 0.2437 3.5922 3.5922 0.0000 3 C 5.7575 6.0000 0.2425 3.5836 3.5836 -0.0000 4 C 5.9521 6.0000 0.0479 3.7119 3.7119 -0.0000 5 C 6.2901 6.0000 -0.2901 3.8848 3.8848 -0.0000 6 C 6.2124 6.0000 -0.2124 3.8226 3.8226 0.0000 7 C 6.1394 6.0000 -0.1394 3.8893 3.8893 -0.0000 8 C 6.3791 6.0000 -0.3791 3.8324 3.8324 -0.0000 9 C 6.3723 6.0000 -0.3723 3.8573 3.8573 0.0000 10 C 6.1324 6.0000 -0.1324 3.8569 3.8569 0.0000 11 C 6.2168 6.0000 -0.2168 3.8409 3.8409 -0.0000 12 C 6.2885 6.0000 -0.2885 3.8525 3.8525 0.0000 13 C 5.9578 6.0000 0.0422 3.7129 3.7129 -0.0000 14 H 0.8879 1.0000 0.1121 0.9652 0.9652 0.0000 15 H 0.8883 1.0000 0.1117 0.9622 0.9622 0.0000 16 H 0.8887 1.0000 0.1113 0.9598 0.9598 -0.0000 17 H 0.8882 1.0000 0.1118 0.9700 0.9700 0.0000 18 H 0.8918 1.0000 0.1082 0.9650 0.9650 -0.0000 19 H 0.8843 1.0000 0.1157 0.9640 0.9640 -0.0000 20 H 0.8926 1.0000 0.1074 0.9702 0.9702 -0.0000 21 H 0.8873 1.0000 0.1127 0.9578 0.9578 -0.0000 22 C 6.0791 6.0000 -0.0791 3.7558 3.7558 0.0000 23 H 0.8937 1.0000 0.1063 0.9840 0.9840 -0.0000 24 H 0.9370 1.0000 0.0630 0.9612 0.9612 0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 1.0359 B( 1-C , 2-C ) : 1.2534 B( 1-C , 3-C ) : 1.2249 B( 2-C , 4-C ) : 1.2196 B( 2-C , 8-C ) : 1.1558 B( 3-C , 9-C ) : 1.1796 B( 3-C , 13-C ) : 1.2220 B( 4-C , 5-C ) : 1.3634 B( 4-C , 22-C ) : 1.0147 B( 5-C , 6-C ) : 1.3330 B( 5-C , 14-H ) : 1.0243 B( 6-C , 7-C ) : 1.3491 B( 6-C , 15-H ) : 0.9815 B( 7-C , 8-C ) : 1.4429 B( 7-C , 16-H ) : 0.9891 B( 8-C , 17-H ) : 1.0302 B( 9-C , 10-C ) : 1.4408 B( 9-C , 20-H ) : 1.0288 B( 10-C , 11-C ) : 1.3440 B( 10-C , 21-H ) : 0.9798 B( 11-C , 12-C ) : 1.3325 B( 11-C , 18-H ) : 0.9954 B( 12-C , 13-C ) : 1.3434 B( 12-C , 19-H ) : 1.0201 B( 13-C , 22-C ) : 1.0284 B( 22-C , 23-H ) : 0.9387 B( 22-C , 24-H ) : 0.8381 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 54 sec Total time .... 54.732 sec Sum of individual times .... 54.043 sec ( 98.7%) Fock matrix formation .... 51.715 sec ( 94.5%) Split-RI-J .... 4.084 sec ( 7.9% of F) Chain of spheres X .... 41.002 sec ( 79.3% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 3.123 sec ( 6.0% of F) Basis function eval. .... 0.418 sec ( 13.4% of XC) Density eval. .... 0.866 sec ( 27.7% of XC) XC-Functional eval. .... 0.027 sec ( 0.9% of XC) XC-Potential eval. .... 1.469 sec ( 47.0% of XC) Diagonalization .... 0.100 sec ( 0.2%) Density matrix formation .... 0.039 sec ( 0.1%) Population analysis .... 0.112 sec ( 0.2%) Initial guess .... 0.151 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.122 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.557 sec ( 1.0%) Grid generation .... 1.370 sec ( 2.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -539.200342812232 ------------------------- -------------------- *** 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 ... DHAide.gbw Electron density file ... DHAide.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.291333, 3.105908 0.052673) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.07012 -0.56517 0.05881 Nuclear contribution : 0.12616 1.30550 0.03385 ----------------------------------------- Total Dipole Moment : 0.05604 0.74034 0.09266 ----------------------------------------- Magnitude (a.u.) : 0.74821 Magnitude (Debye) : 1.90181 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.068422 0.015091 0.012635 Rotational constants in MHz : 2051.234972 452.426841 378.788760 Dipole components along the rotational axes: x,y,z [a.u.] : -0.013820 0.743232 0.085072 x,y,z [Debye]: -0.035127 1.889146 0.216237 ************************************************************ * 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 ... 25 Basis set dimensions ... 500 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 ( 82.7 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.6 sec) Transforming the overlap derivative matrices ... done ( 0.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 10.3 sec) Making the Q(x) pseudodensities ... done ( 0.5 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 ( 165.1 sec) Exchange-correlation integral derivatives ... done ( 140.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.5 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 86.0 sec) XC Response fock operator R(S(x)) ... done ( 53.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 2.9 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.003526317265 CP-SCF ITERATION 2: 0.000610342447 CP-SCF ITERATION 3: 0.000076193774 CP-SCF ITERATION 4: 0.000014471659 CP-SCF ITERATION 5: 0.000000773794 CP-SCF ITERATION 6: 0.000000086815 CP-SCF ITERATION 7: 0.000000009915 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001954896985 CP-SCF ITERATION 2: 0.000212356825 CP-SCF ITERATION 3: 0.000013419941 CP-SCF ITERATION 4: 0.000002143676 CP-SCF ITERATION 5: 0.000000201706 CP-SCF ITERATION 6: 0.000000023734 CP-SCF ITERATION 7: 0.000000009913 ... done ( 622.6 sec) Forming perturbed density Hessian contributions ... done ( 0.4 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 ( 2.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 723.8 sec) Exchange-correlation Hessian ... done ( 43.2 sec) Dipol derivatives ... done ( 4.6 sec) Total SCF Hessian time: 0 days 0 hours 32 min 37 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 1084.9 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: 54.32 cm**-1 7: 110.92 cm**-1 8: 184.87 cm**-1 9: 236.86 cm**-1 10: 274.28 cm**-1 11: 285.11 cm**-1 12: 367.16 cm**-1 13: 377.96 cm**-1 14: 430.66 cm**-1 15: 448.36 cm**-1 16: 527.27 cm**-1 17: 536.15 cm**-1 18: 555.75 cm**-1 19: 612.30 cm**-1 20: 612.85 cm**-1 21: 640.74 cm**-1 22: 675.96 cm**-1 23: 706.22 cm**-1 24: 708.08 cm**-1 25: 729.16 cm**-1 26: 729.91 cm**-1 27: 752.55 cm**-1 28: 795.89 cm**-1 29: 821.28 cm**-1 30: 823.72 cm**-1 31: 878.50 cm**-1 32: 896.86 cm**-1 33: 899.10 cm**-1 34: 902.69 cm**-1 35: 919.47 cm**-1 36: 922.26 cm**-1 37: 951.25 cm**-1 38: 1045.70 cm**-1 39: 1047.91 cm**-1 40: 1089.47 cm**-1 41: 1121.75 cm**-1 42: 1144.12 cm**-1 43: 1148.23 cm**-1 44: 1176.53 cm**-1 45: 1183.99 cm**-1 46: 1198.86 cm**-1 47: 1208.43 cm**-1 48: 1262.05 cm**-1 49: 1277.77 cm**-1 50: 1285.50 cm**-1 51: 1320.03 cm**-1 52: 1366.10 cm**-1 53: 1375.40 cm**-1 54: 1420.86 cm**-1 55: 1427.18 cm**-1 56: 1466.68 cm**-1 57: 1481.01 cm**-1 58: 1506.79 cm**-1 59: 1516.65 cm**-1 60: 1572.67 cm**-1 61: 1576.26 cm**-1 62: 1610.89 cm**-1 63: 1645.84 cm**-1 64: 2874.86 cm**-1 65: 3052.32 cm**-1 66: 3127.59 cm**-1 67: 3128.50 cm**-1 68: 3129.05 cm**-1 69: 3132.66 cm**-1 70: 3134.12 cm**-1 71: 3152.23 cm**-1 72: 3153.93 cm**-1 73: 3180.84 cm**-1 74: 3182.59 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.000522 -0.000305 -0.007744 0.008870 -0.009414 -0.005286 1 0.000703 0.000575 -0.079892 0.003011 -0.089785 -0.079359 2 0.177327 0.002239 0.091987 0.004281 -0.337896 0.287881 3 -0.000403 0.001031 -0.007302 0.005799 -0.008896 -0.006536 4 0.000628 0.000403 -0.079388 0.003288 -0.086813 -0.082838 5 0.199942 0.001596 0.136479 0.004581 -0.268909 0.158769 6 0.006560 0.009337 0.007612 0.031520 -0.000450 0.004918 7 0.002513 -0.004891 -0.065517 0.002070 -0.091943 -0.041379 8 0.117621 -0.064666 0.056002 -0.180349 -0.061325 -0.040434 9 -0.006872 0.010826 -0.019684 0.031967 -0.015031 -0.011558 10 0.003727 0.004666 -0.062320 -0.001605 -0.090117 -0.041250 11 0.117870 0.065135 0.056299 0.184315 -0.052128 -0.037091 12 0.018923 -0.007822 -0.031630 0.037269 -0.036245 0.002588 13 0.001439 -0.004282 -0.057795 0.003054 -0.096823 -0.034074 14 0.111112 0.043192 0.032296 -0.237284 0.052351 -0.110624 15 0.061864 -0.036992 -0.088327 0.016733 -0.078253 -0.018282 16 -0.011914 -0.016483 0.024158 0.001631 0.012467 -0.013220 17 -0.043924 0.184149 0.088629 -0.153626 -0.021034 -0.075708 18 0.084479 -0.029271 -0.036336 -0.038879 -0.010817 -0.019621 19 -0.017786 -0.020158 0.094923 -0.008200 0.117813 0.029400 20 -0.195483 0.137647 0.042543 0.131027 -0.097091 0.075441 21 0.059905 0.015883 0.057024 -0.032179 0.021882 0.016458 22 -0.016786 -0.006012 0.097666 -0.009080 0.107350 0.030434 23 -0.169800 -0.113431 -0.109911 0.142335 0.051657 0.046148 24 0.022405 0.034391 0.084505 0.018242 0.047174 0.050760 25 -0.005490 -0.002424 0.013091 -0.001027 0.003401 0.004237 26 -0.008157 -0.216952 -0.083183 -0.126412 0.095179 -0.080392 27 -0.026198 0.035963 -0.080883 0.020669 -0.043693 -0.048998 28 -0.001082 0.000197 0.026358 -0.002463 0.014321 0.012166 29 -0.009813 0.217273 -0.079555 0.124243 0.101071 -0.079839 30 -0.063674 0.017712 -0.038089 -0.029346 -0.001994 -0.011148 31 -0.006286 0.003926 0.103942 0.006174 0.110717 0.034568 32 -0.172745 0.113651 -0.106930 -0.146754 0.045939 0.042585 33 -0.083557 -0.025257 0.053163 -0.035644 0.031202 0.023705 34 -0.003863 0.019393 0.088721 0.006760 0.111345 0.027675 35 -0.194765 -0.140058 0.041379 -0.127618 -0.102737 0.074994 36 -0.059754 -0.034090 0.090529 0.014034 0.079253 0.016243 37 -0.001474 0.018567 0.009555 -0.002488 -0.002214 -0.017697 38 -0.041441 -0.187563 0.085680 0.158163 -0.014265 -0.071149 39 -0.017798 -0.006863 0.020338 0.035054 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0.000364 0.003366 0.012642 0.002742 -0.005399 0.000534 3 0.000701 0.002016 0.006819 0.001380 -0.003167 0.000831 4 0.002726 0.018447 0.073506 0.016616 -0.032933 0.003188 5 0.000045 -0.000120 -0.000149 -0.000038 0.000077 -0.000057 6 -0.000036 -0.001177 -0.002950 -0.001429 -0.000687 -0.000515 7 -0.000852 0.000218 0.000347 -0.000097 -0.000381 -0.000176 8 0.000004 -0.000209 -0.000612 -0.000269 -0.000018 -0.000107 9 -0.000121 0.001388 0.003044 -0.000930 -0.000314 -0.002111 10 0.000313 0.000576 -0.000502 0.000651 -0.000189 -0.000055 11 0.000007 -0.000252 -0.000638 0.000130 0.000143 0.000346 12 -0.002999 0.000793 -0.000406 -0.000278 -0.000589 0.000114 13 0.000341 -0.000070 -0.000734 0.000058 0.000662 0.000128 14 -0.000654 0.000199 -0.000106 -0.000092 -0.000129 0.000053 15 0.006403 -0.001393 0.000874 0.001021 0.002077 -0.000176 16 0.079049 -0.017028 0.008010 0.008393 0.018031 -0.001473 17 0.003430 -0.000726 0.000401 0.000427 0.000911 -0.000070 18 -0.011819 0.002947 0.000076 0.001241 0.001764 -0.002733 19 -0.007838 0.001941 -0.000055 0.000395 0.000274 -0.000926 20 -0.002758 0.000690 0.000003 0.000251 0.000337 -0.000583 21 0.007161 -0.003058 -0.005384 -0.013116 -0.025876 0.007615 22 -0.006455 0.002567 0.004401 0.010476 0.020383 -0.005290 23 0.000989 -0.000428 -0.000740 -0.001886 -0.003773 0.001139 24 0.001512 -0.000622 -0.001388 -0.002243 -0.003668 -0.000483 25 0.015178 -0.009331 -0.019059 -0.034614 -0.059756 -0.004844 26 0.000729 -0.000411 -0.000821 -0.001501 -0.002609 -0.000242 27 -0.000333 -0.003088 -0.002213 0.007120 -0.003036 0.003031 28 -0.004870 -0.029465 -0.018416 0.057468 -0.023549 0.045716 29 -0.000107 -0.000587 -0.000303 0.001014 -0.000417 0.001281 30 0.003080 0.015191 0.005939 -0.030565 0.014643 0.063474 31 0.001839 0.008622 0.003028 -0.015823 0.007472 0.027661 32 -0.000421 -0.002140 -0.000831 0.004418 -0.002136 -0.009398 33 -0.002320 -0.009795 0.002364 0.001055 -0.000464 -0.018737 34 0.002226 0.009332 -0.002519 0.000193 -0.000154 0.010651 35 0.000553 0.002351 -0.000590 -0.000165 0.000066 0.003949 36 -0.001950 -0.007442 0.002845 -0.002035 0.000911 0.000621 37 -0.018017 -0.070459 0.029967 -0.026049 0.011569 0.006080 38 -0.000425 -0.001635 0.000761 -0.000723 0.000323 0.000125 39 -0.000573 -0.002772 0.001082 -0.001004 0.000459 0.000529 40 -0.000183 0.000134 -0.000791 -0.000360 0.000379 -0.000812 41 0.000083 0.000583 -0.000263 0.000215 -0.000066 -0.000146 42 -0.070548 0.015433 -0.006390 -0.007537 -0.016850 0.001322 43 -0.921262 0.198923 -0.090174 -0.096824 -0.210230 0.016288 44 -0.037596 0.008094 -0.003618 -0.004010 -0.008670 0.000666 45 0.169118 -0.040979 -0.001127 -0.015589 -0.021951 0.032987 46 0.083883 -0.020374 -0.000506 -0.007445 -0.010085 0.015425 47 0.037521 -0.009097 -0.000237 -0.003371 -0.004678 0.007200 48 -0.096587 0.040898 0.072109 0.165998 0.320794 -0.086094 49 0.071448 -0.029956 -0.052065 -0.120827 -0.233874 0.062018 50 -0.014074 0.006004 0.010687 0.024555 0.047480 -0.012780 51 -0.012430 0.008113 0.017695 0.028279 0.046734 0.003993 52 -0.179957 0.109374 0.223231 0.407516 0.704347 0.053882 53 -0.007991 0.004832 0.009849 0.018001 0.031152 0.002421 54 0.035524 0.144796 -0.036144 -0.009402 0.004129 0.216858 55 -0.026702 -0.109077 0.027401 0.006023 -0.002475 -0.155700 56 -0.007914 -0.032275 0.008086 0.001904 -0.000829 -0.047390 57 0.022789 0.088750 -0.037790 0.031903 -0.014054 -0.006412 58 0.210483 0.821685 -0.345190 0.301579 -0.134653 -0.063507 59 0.004494 0.017409 -0.007278 0.006459 -0.002876 -0.001424 60 0.006510 0.039499 0.022661 -0.079548 0.033575 -0.057022 61 0.057596 0.347537 0.216161 -0.679272 0.278886 -0.507239 62 0.001120 0.006664 0.004098 -0.012826 0.005275 -0.010047 63 -0.039599 -0.194194 -0.076392 0.373749 -0.176229 -0.715981 64 -0.019090 -0.093459 -0.035747 0.178137 -0.084122 -0.336235 65 0.005739 0.028166 0.011250 -0.054652 0.025782 0.104981 66 0.000088 -0.000170 -0.000002 -0.000175 0.000043 -0.000084 67 0.001026 -0.001894 -0.000092 -0.000536 0.000987 -0.000082 68 0.000287 -0.000596 -0.000088 -0.000182 0.000276 0.000108 69 0.001515 0.003652 -0.000663 0.002464 -0.000832 0.000395 70 -0.013933 0.024246 -0.000218 0.007427 -0.014390 0.002038 71 -0.004396 0.008114 0.000274 0.002433 -0.004433 0.000541 72 0.000787 0.000462 -0.000226 0.000891 0.000228 -0.000139 73 -0.000195 0.000096 0.000062 -0.000043 -0.000171 0.000180 74 0.001718 -0.002168 0.001637 -0.000292 0.000767 -0.001790 72 73 74 0 0.004643 -0.001443 0.000624 1 0.038580 -0.010353 0.010766 2 -0.000597 0.000071 -0.000057 3 0.000104 0.000145 -0.000009 4 -0.003395 0.000909 -0.000952 5 0.000081 0.000026 -0.000033 6 -0.001911 0.000286 -0.000069 7 0.000510 -0.000033 0.000028 8 -0.000295 0.000031 0.000009 9 0.000055 -0.000035 0.000211 10 0.000290 -0.000031 -0.000014 11 0.000026 -0.000012 -0.000024 12 0.000726 0.001142 -0.000095 13 0.000678 0.000391 -0.000101 14 0.000175 0.000252 0.000035 15 -0.000482 0.001242 -0.000056 16 -0.007105 -0.016425 0.000972 17 -0.000281 -0.000221 0.000020 18 -0.023760 -0.071825 0.003587 19 -0.008639 -0.035152 0.001772 20 -0.005078 -0.015838 0.000788 21 0.057894 -0.022857 0.001167 22 -0.039242 0.019191 -0.000988 23 0.008676 -0.003197 0.000162 24 -0.005049 0.002320 -0.000122 25 -0.041747 0.008509 -0.000622 26 -0.002277 0.000691 -0.000043 27 -0.000287 0.000065 0.000754 28 -0.006107 -0.000172 -0.007693 29 -0.000191 -0.000013 -0.000436 30 -0.007819 -0.001108 -0.022678 31 -0.003302 -0.000650 -0.013180 32 0.001163 0.000159 0.003129 33 0.002577 -0.003399 -0.065339 34 -0.001532 0.002510 0.048583 35 -0.000546 0.000758 0.014461 36 -0.000089 0.000198 0.004211 37 -0.000240 0.000646 0.015746 38 -0.000000 -0.000012 -0.000092 39 -0.000051 0.000034 0.001070 40 0.000056 0.000059 -0.000630 41 -0.000018 -0.000059 -0.000245 42 0.006005 0.009514 -0.000576 43 0.074207 0.164922 -0.009689 44 0.003083 0.006071 -0.000332 45 0.280099 0.816067 -0.040977 46 0.131439 0.392989 -0.019675 47 0.061236 0.179149 -0.009004 48 -0.650843 0.254523 -0.013285 49 0.467885 -0.187181 0.009725 50 -0.096666 0.037477 -0.001952 51 0.033400 -0.008424 0.000530 52 0.465692 -0.090773 0.006748 53 0.021063 -0.004511 0.000334 54 -0.029258 0.038458 0.744084 55 0.021059 -0.028354 -0.547349 56 0.006400 -0.008447 -0.163697 57 0.000169 -0.000875 -0.020588 58 0.001821 -0.006716 -0.161689 59 0.000044 -0.000144 -0.002814 60 0.007690 0.000031 0.007010 61 0.067544 0.001565 0.079068 62 0.001352 0.000050 0.001966 63 0.087949 0.011788 0.246781 64 0.041208 0.005759 0.119592 65 -0.012901 -0.001710 -0.035910 66 -0.000049 -0.000101 -0.000029 67 0.000084 -0.000336 0.000382 68 -0.000142 -0.000044 0.000052 69 -0.000103 -0.000167 -0.000711 70 -0.002223 0.003228 -0.003415 71 -0.000577 0.001008 -0.001111 72 -0.000200 -0.000666 -0.000646 73 -0.000178 0.000199 -0.000071 74 0.002173 -0.000735 0.000671 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 54.32 2.353805 ( 0.097503 0.142876 -1.524429) 7: 110.92 1.760159 ( -1.317112 0.156653 -0.028900) 8: 184.87 6.511324 ( -0.140421 -0.110038 -2.545486) 9: 236.86 0.177718 ( 0.376026 -0.140465 -0.128810) 10: 274.28 10.806342 ( 0.362596 2.077201 2.521924) 11: 285.11 4.536873 ( 0.035544 1.219405 1.746042) 12: 367.16 0.421884 ( -0.078590 -0.642652 0.052026) 13: 377.96 11.806012 ( 3.415876 -0.370728 0.019061) 14: 430.66 16.832257 ( 0.414470 1.903554 3.610672) 15: 448.36 2.054033 ( -1.416018 0.219481 0.027495) 16: 527.27 0.050181 ( -0.155020 0.054973 -0.152077) 17: 536.15 0.269670 ( -0.503240 0.044658 0.120106) 18: 555.75 27.323539 ( -0.033614 1.094718 -5.111165) 19: 612.30 10.657689 ( -3.247606 0.318715 0.095745) 20: 612.85 5.834455 ( -0.057865 -0.059692 -2.414030) 21: 640.74 24.209578 ( -0.379399 -0.633026 -4.864660) 22: 675.96 24.347798 ( -0.704426 -4.883425 0.061147) 23: 706.22 226.730010 ( -0.620678 -1.060623 -15.007327) 24: 708.08 11.961480 ( -3.425759 0.150142 0.450680) 25: 729.16 3.470396 ( -1.832290 0.251092 -0.223749) 26: 729.91 36.983977 ( 0.156672 -0.863473 -6.017794) 27: 752.55 4.274176 ( 0.199943 -0.378320 2.022640) 28: 795.89 113.113034 ( 10.586431 -1.020048 -0.002574) 29: 821.28 48.699758 ( 0.159702 1.604012 6.789801) 30: 823.72 9.089650 ( -0.013184 0.707393 2.930712) 31: 878.50 11.513422 ( -0.247501 2.615965 2.146833) 32: 896.86 55.306986 ( -7.420299 0.495856 -0.016563) 33: 899.10 0.534220 ( -0.435241 -0.134148 0.571655) 34: 902.69 2.067073 ( 0.918663 -0.418661 1.023648) 35: 919.47 1.435498 ( 0.531248 0.937043 -0.524617) 36: 922.26 1.355055 ( -1.087252 0.362807 -0.203247) 37: 951.25 13.332152 ( -0.046344 2.348048 -2.795832) 38: 1045.70 159.743364 ( 12.603192 -0.911236 0.269365) 39: 1047.91 12.537915 ( -1.052678 2.696188 2.039695) 40: 1089.47 0.365398 ( -0.599804 0.041459 0.062562) 41: 1121.75 11.974540 ( -0.234731 -3.228955 -1.222003) 42: 1144.12 16.511989 ( -4.062335 -0.074725 -0.061960) 43: 1148.23 15.986774 ( -0.186346 -3.992098 -0.123294) 44: 1176.53 74.257364 ( 8.586277 -0.730112 0.012045) 45: 1183.99 294.099092 (-17.075304 1.591551 -0.008029) 46: 1198.86 8.587894 ( -0.212896 -2.816445 -0.781156) 47: 1208.43 7.243486 ( -2.672101 0.302055 -0.110110) 48: 1262.05 1.253451 ( -1.112578 0.113905 -0.051452) 49: 1277.77 11.508274 ( 0.302762 2.863080 1.794264) 50: 1285.50 1.812719 ( -0.019354 -1.056081 0.834888) 51: 1320.03 702.140295 (-26.380941 2.486982 -0.034394) 52: 1366.10 238.409211 (-15.370208 1.471685 0.007023) 53: 1375.40 69.914296 ( 0.854367 8.189973 -1.452136) 54: 1420.86 3.224476 ( -0.057819 1.045741 -1.458616) 55: 1427.18 75.356381 ( -8.643447 0.804470 0.006203) 56: 1466.68 7.255251 ( -0.326335 -2.303153 -1.358029) 57: 1481.01 1523.159513 ( 38.865140 -3.557211 0.081389) 58: 1506.79 421.899895 ( 20.450272 -1.919385 -0.047406) 59: 1516.65 35.436776 ( -0.032536 -5.669904 -1.813258) 60: 1572.67 195.724675 (-13.902682 1.560576 0.068609) 61: 1576.26 27.598366 ( -0.922720 -5.145619 0.519193) 62: 1610.89 742.712946 ( 27.136519 -2.514419 -0.001787) 63: 1645.84 81.178486 ( -0.686484 -8.628060 -2.502760) 64: 2874.86 173.286839 ( -0.831341 -7.498130 10.787667) 65: 3052.32 51.986610 ( 0.617209 7.048620 1.386588) 66: 3127.59 34.126774 ( 2.953903 5.032661 0.271218) 67: 3128.50 53.722983 ( 1.224874 -7.219158 -0.326234) 68: 3129.05 45.562266 ( 0.302638 6.743173 -0.017226) 69: 3132.66 11.877644 ( -3.138141 1.405596 0.232417) 70: 3134.12 27.110651 ( -1.524926 -4.910955 -0.817174) 71: 3152.23 70.344637 ( 6.370839 5.448051 -0.275315) 72: 3153.93 75.401866 ( 3.536810 -7.929795 0.105778) 73: 3180.84 33.328397 ( -5.633804 -0.836502 -0.942821) 74: 3182.59 26.322340 ( -4.561480 2.138622 0.970330) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 69 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 179.24 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. 54.32 E(vib) ... 0.52 freq. 110.92 E(vib) ... 0.45 freq. 184.87 E(vib) ... 0.37 freq. 236.86 E(vib) ... 0.32 freq. 274.28 E(vib) ... 0.28 freq. 285.11 E(vib) ... 0.28 freq. 367.16 E(vib) ... 0.22 freq. 377.96 E(vib) ... 0.21 freq. 430.66 E(vib) ... 0.18 freq. 448.36 E(vib) ... 0.17 freq. 527.27 E(vib) ... 0.13 freq. 536.15 E(vib) ... 0.12 freq. 555.75 E(vib) ... 0.12 freq. 612.30 E(vib) ... 0.10 freq. 612.85 E(vib) ... 0.10 freq. 640.74 E(vib) ... 0.09 freq. 675.96 E(vib) ... 0.08 freq. 706.22 E(vib) ... 0.07 freq. 708.08 E(vib) ... 0.07 freq. 729.16 E(vib) ... 0.06 freq. 729.91 E(vib) ... 0.06 freq. 752.55 E(vib) ... 0.06 freq. 795.89 E(vib) ... 0.05 freq. 821.28 E(vib) ... 0.05 freq. 823.72 E(vib) ... 0.05 freq. 878.50 E(vib) ... 0.04 freq. 896.86 E(vib) ... 0.03 freq. 899.10 E(vib) ... 0.03 freq. 902.69 E(vib) ... 0.03 freq. 919.47 E(vib) ... 0.03 freq. 922.26 E(vib) ... 0.03 freq. 951.25 E(vib) ... 0.03 freq. 1045.70 E(vib) ... 0.02 freq. 1047.91 E(vib) ... 0.02 freq. 1089.47 E(vib) ... 0.02 freq. 1121.75 E(vib) ... 0.01 freq. 1144.12 E(vib) ... 0.01 freq. 1148.23 E(vib) ... 0.01 freq. 1176.53 E(vib) ... 0.01 freq. 1183.99 E(vib) ... 0.01 freq. 1198.86 E(vib) ... 0.01 freq. 1208.43 E(vib) ... 0.01 freq. 1262.05 E(vib) ... 0.01 freq. 1277.77 E(vib) ... 0.01 freq. 1285.50 E(vib) ... 0.01 freq. 1320.03 E(vib) ... 0.01 freq. 1366.10 E(vib) ... 0.01 freq. 1375.40 E(vib) ... 0.01 freq. 1420.86 E(vib) ... 0.00 freq. 1427.18 E(vib) ... 0.00 freq. 1466.68 E(vib) ... 0.00 freq. 1481.01 E(vib) ... 0.00 freq. 1506.79 E(vib) ... 0.00 freq. 1516.65 E(vib) ... 0.00 freq. 1572.67 E(vib) ... 0.00 freq. 1576.26 E(vib) ... 0.00 freq. 1610.89 E(vib) ... 0.00 freq. 1645.84 E(vib) ... 0.00 freq. 2874.86 E(vib) ... 0.00 freq. 3052.32 E(vib) ... 0.00 freq. 3127.59 E(vib) ... 0.00 freq. 3128.50 E(vib) ... 0.00 freq. 3129.05 E(vib) ... 0.00 freq. 3132.66 E(vib) ... 0.00 freq. 3134.12 E(vib) ... 0.00 freq. 3152.23 E(vib) ... 0.00 freq. 3153.93 E(vib) ... 0.00 freq. 3180.84 E(vib) ... 0.00 freq. 3182.59 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 ... -539.20034281 Eh Zero point energy ... 0.20069237 Eh 125.94 kcal/mol Thermal vibrational correction ... 0.00733680 Eh 4.60 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 -538.98948110 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01016935 Eh 6.38 kcal/mol Non-thermal (ZPE) correction 0.20069237 Eh 125.94 kcal/mol ----------------------------------------------------------------------- Total correction 0.21086171 Eh 132.32 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -538.98948110 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -538.98853689 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: 0.068422 0.015091 0.012635 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 ... 0.01170332 Eh 7.34 kcal/mol Rotational entropy ... 0.01482040 Eh 9.30 kcal/mol Translational entropy ... 0.01969773 Eh 12.36 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04622145 Eh 29.00 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -538.98853689 Eh Total entropy correction ... -0.04622145 Eh -29.00 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -539.03475834 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.16558447 Eh 103.91 kcal/mol Timings for individual modules: Sum of individual times ... 3571.071 sec (= 59.518 min) GTO integral calculation ... 18.283 sec (= 0.305 min) 0.5 % SCF iterations ... 1262.812 sec (= 21.047 min) 35.4 % SCF Gradient evaluation ... 329.600 sec (= 5.493 min) 9.2 % Geometry relaxation ... 2.313 sec (= 0.039 min) 0.1 % Analytical frequency calculation... 1958.063 sec (= 32.634 min) 54.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 59 minutes 34 seconds 320 msec