***************** * 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 = Xthylium.inp | 1> #Xanthene Reference Calculation | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %SCF | 5> SOSCFStart 0.000333 | 6> end | 7> | 8> * xyz 1 2 | 9> H -0.05021 -0.55511 -0.81520 | 10> H -0.05091 -0.52806 0.88607 | 11> C 0.01607 0.16038 0.02399 | 12> C 1.34775 0.78538 0.01643 | 13> C -1.17669 1.02327 0.01176 | 14> C 1.47892 2.19422 0.01008 | 15> C 2.75065 2.76420 0.00335 | 16> C 3.86735 1.96516 0.00299 | 17> C 3.73753 0.56689 0.00941 | 18> C 2.49234 -0.01127 0.01607 | 19> C -2.44843 0.45335 0.00687 | 20> C -3.56509 1.25240 -0.00393 | 21> C -3.43523 2.65067 -0.00982 | 22> C -2.19004 3.22880 -0.00504 | 23> C -1.04551 2.43209 0.00554 | 24> H 2.84970 3.84378 -0.00200 | 25> H 4.85433 2.41149 -0.00228 | 26> H 4.62478 -0.05438 0.00951 | 27> H 2.38811 -1.09033 0.02081 | 28> H -4.32243 3.27194 -0.01913 | 29> H -2.08573 4.30783 -0.01020 | 30> H -2.54760 -0.62621 0.01121 | 31> H -4.55206 0.80605 -0.00825 | 32> O 0.28614 3.05709 0.01110 | 33> * | 34> | 35> ****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 .... 67 The number of degrees of freedom .... 66 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 2,H 1) 1.1053 0.340458 2. B(C 2,H 0) 1.1048 0.341058 3. B(C 3,C 2) 1.4711 0.463866 4. B(C 4,C 2) 1.4722 0.461930 5. B(C 5,C 3) 1.4149 0.570081 6. B(C 6,C 5) 1.3936 0.616508 7. B(C 7,C 6) 1.3731 0.664745 8. B(C 8,C 7) 1.4043 0.592825 9. B(C 9,C 8) 1.3729 0.665343 10. B(C 9,C 3) 1.3945 0.614466 11. B(C 10,C 4) 1.3936 0.616560 12. B(C 11,C 10) 1.3731 0.664706 13. B(C 12,C 11) 1.4043 0.592822 14. B(C 13,C 12) 1.3729 0.665393 15. B(C 14,C 4) 1.4149 0.570122 16. B(C 14,C 13) 1.3946 0.614409 17. B(H 15,C 6) 1.0841 0.367953 18. B(H 16,C 7) 1.0832 0.369180 19. B(H 17,C 8) 1.0831 0.369292 20. B(H 18,C 9) 1.0841 0.368000 21. B(H 19,C 12) 1.0831 0.369294 22. B(H 20,C 13) 1.0841 0.368027 23. B(H 21,C 10) 1.0841 0.367971 24. B(H 22,C 11) 1.0832 0.369187 25. B(O 23,C 14) 1.4710 0.415516 26. B(O 23,C 5) 1.4722 0.413796 27. A(H 1,C 2,C 4) 108.8117 0.332787 28. A(H 0,C 2,C 3) 108.9992 0.333116 29. A(H 0,C 2,H 1) 100.6867 0.285858 30. A(H 0,C 2,C 4) 108.9456 0.332885 31. A(H 1,C 2,C 3) 108.8747 0.333018 32. A(C 3,C 2,C 4) 118.9701 0.391311 33. A(C 5,C 3,C 9) 119.5188 0.426886 34. A(C 2,C 3,C 9) 120.0190 0.411480 35. A(C 2,C 3,C 5) 120.4621 0.406054 36. A(C 2,C 4,C 14) 120.5647 0.405759 37. A(C 2,C 4,C 10) 119.9780 0.411423 38. A(C 10,C 4,C 14) 119.4573 0.427151 39. A(C 6,C 5,O 23) 119.9759 0.400898 40. A(C 3,C 5,O 23) 120.5626 0.395420 41. A(C 3,C 5,C 6) 119.4615 0.427139 42. A(C 7,C 6,H 15) 120.3425 0.358417 43. A(C 5,C 6,H 15) 119.3845 0.353862 44. A(C 5,C 6,C 7) 120.2730 0.439104 45. A(C 8,C 7,H 16) 119.6384 0.351722 46. A(C 6,C 7,H 16) 120.0812 0.358620 47. A(C 6,C 7,C 8) 120.2804 0.436013 48. A(C 9,C 8,H 17) 120.0930 0.358693 49. A(C 7,C 8,H 17) 119.6958 0.351740 50. A(C 7,C 8,C 9) 120.2112 0.436084 51. A(C 8,C 9,H 18) 120.4241 0.358479 52. A(C 3,C 9,H 18) 119.3208 0.353671 53. A(C 3,C 9,C 8) 120.2551 0.438912 54. A(C 11,C 10,H 21) 120.3387 0.358416 55. A(C 4,C 10,H 21) 119.3863 0.353870 56. A(C 4,C 10,C 11) 120.2750 0.439106 57. A(C 12,C 11,H 22) 119.6388 0.351723 58. A(C 10,C 11,H 22) 120.0798 0.358617 59. A(C 10,C 11,C 12) 120.2813 0.436008 60. A(C 11,C 12,H 19) 119.6969 0.351740 61. A(C 11,C 12,C 13) 120.2095 0.436090 62. A(C 13,C 12,H 19) 120.0936 0.358698 63. A(C 12,C 13,C 14) 120.2537 0.438911 64. A(C 14,C 13,H 20) 119.3213 0.353670 65. A(C 12,C 13,H 20) 120.4249 0.358488 66. A(C 4,C 14,C 13) 119.5231 0.426884 67. A(C 13,C 14,O 23) 120.0162 0.400950 68. A(C 4,C 14,O 23) 120.4607 0.395712 69. A(C 5,O 23,C 14) 118.9745 0.371905 70. D(C 9,C 3,C 2,H 0) -53.7766 0.015863 71. D(C 9,C 3,C 2,H 1) 55.1880 0.015863 72. D(C 9,C 3,C 2,C 4) -179.4460 0.015863 73. D(C 5,C 3,C 2,H 1) -124.7841 0.015863 74. D(C 5,C 3,C 2,H 0) 126.2513 0.015863 75. D(C 5,C 3,C 2,C 4) 0.5820 0.015863 76. D(C 14,C 4,C 2,H 0) -126.2837 0.015731 77. D(C 14,C 4,C 2,C 3) -0.5887 0.015731 78. D(C 10,C 4,C 2,H 0) 53.7473 0.015731 79. D(C 14,C 4,C 2,H 1) 124.8077 0.015731 80. D(C 10,C 4,C 2,C 3) 179.4424 0.015731 81. D(C 10,C 4,C 2,H 1) -55.1613 0.015731 82. D(C 6,C 5,C 3,C 9) 0.0099 0.022294 83. D(C 6,C 5,C 3,C 2) 179.9822 0.022294 84. D(O 23,C 5,C 3,C 2) 0.0076 0.022294 85. D(O 23,C 5,C 3,C 9) -179.9646 0.022294 86. D(H 15,C 6,C 5,O 23) -0.0549 0.026283 87. D(H 15,C 6,C 5,C 3) 179.9703 0.026283 88. D(C 7,C 6,C 5,O 23) 179.9696 0.026283 89. D(C 7,C 6,C 5,C 3) -0.0051 0.026283 90. D(H 16,C 7,C 6,H 15) 0.0230 0.030867 91. D(H 16,C 7,C 6,C 5) 179.9982 0.030867 92. D(C 8,C 7,C 6,H 15) -179.9757 0.030867 93. D(C 8,C 7,C 6,C 5) -0.0005 0.030867 94. D(H 17,C 8,C 7,H 16) 0.0284 0.024197 95. D(H 17,C 8,C 7,C 6) -179.9730 0.024197 96. D(C 9,C 8,C 7,H 16) -179.9974 0.024197 97. D(C 9,C 8,C 7,C 6) 0.0012 0.024197 98. D(H 18,C 9,C 3,C 2) 0.0359 0.026099 99. D(C 8,C 9,C 3,C 5) -0.0093 0.026099 100. D(C 8,C 9,C 3,C 2) -179.9816 0.026099 101. D(H 18,C 9,C 8,H 17) -0.0399 0.030927 102. D(H 18,C 9,C 8,C 7) 179.9860 0.030927 103. D(C 3,C 9,C 8,H 17) 179.9778 0.030927 104. D(C 3,C 9,C 8,C 7) 0.0037 0.030927 105. D(H 18,C 9,C 3,C 5) -179.9918 0.026099 106. D(H 21,C 10,C 4,C 14) 179.9736 0.026287 107. D(H 21,C 10,C 4,C 2) -0.0571 0.026287 108. D(C 11,C 10,C 4,C 14) 0.0016 0.026287 109. D(C 11,C 10,C 4,C 2) 179.9709 0.026287 110. D(H 22,C 11,C 10,H 21) -0.0051 0.030863 111. D(H 22,C 11,C 10,C 4) 179.9667 0.030863 112. D(C 12,C 11,C 10,H 21) -179.9869 0.030863 113. D(C 12,C 11,C 10,C 4) -0.0151 0.030863 114. D(H 19,C 12,C 11,H 22) -0.0303 0.024197 115. D(H 19,C 12,C 11,C 10) 179.9516 0.024197 116. D(C 13,C 12,C 11,H 22) -179.9711 0.024197 117. D(C 13,C 12,C 11,C 10) 0.0108 0.024197 118. D(H 20,C 13,C 12,H 19) 0.0202 0.030932 119. D(H 20,C 13,C 12,C 11) 179.9608 0.030932 120. D(C 14,C 13,C 12,H 19) -179.9333 0.030932 121. D(C 14,C 13,C 12,C 11) 0.0074 0.030932 122. D(O 23,C 14,C 13,H 20) 0.0676 0.026094 123. D(C 4,C 14,C 13,H 20) -179.9746 0.026094 124. D(C 4,C 14,C 13,C 12) -0.0207 0.026094 125. D(O 23,C 14,C 4,C 10) 179.9738 0.022297 126. D(O 23,C 14,C 4,C 2) 0.0047 0.022297 127. D(O 23,C 14,C 13,C 12) -179.9784 0.026094 128. D(C 13,C 14,C 4,C 10) 0.0162 0.022297 129. D(C 13,C 14,C 4,C 2) -179.9529 0.022297 130. D(C 5,O 23,C 14,C 4) 0.5849 0.012417 131. D(C 14,O 23,C 5,C 6) 179.4340 0.012317 132. D(C 14,O 23,C 5,C 3) -0.5916 0.012317 133. D(C 5,O 23,C 14,C 13) -179.4578 0.012417 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 133 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.050210 -0.555110 -0.815200 H -0.050910 -0.528060 0.886070 C 0.016070 0.160380 0.023990 C 1.347750 0.785380 0.016430 C -1.176690 1.023270 0.011760 C 1.478920 2.194220 0.010080 C 2.750650 2.764200 0.003350 C 3.867350 1.965160 0.002990 C 3.737530 0.566890 0.009410 C 2.492340 -0.011270 0.016070 C -2.448430 0.453350 0.006870 C -3.565090 1.252400 -0.003930 C -3.435230 2.650670 -0.009820 C -2.190040 3.228800 -0.005040 C -1.045510 2.432090 0.005540 H 2.849700 3.843780 -0.002000 H 4.854330 2.411490 -0.002280 H 4.624780 -0.054380 0.009510 H 2.388110 -1.090330 0.020810 H -4.322430 3.271940 -0.019130 H -2.085730 4.307830 -0.010200 H -2.547600 -0.626210 0.011210 H -4.552060 0.806050 -0.008250 O 0.286140 3.057090 0.011100 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.094883 -1.049006 -1.540505 1 H 1.0000 0 1.008 -0.096206 -0.997889 1.674430 2 C 6.0000 0 12.011 0.030368 0.303074 0.045335 3 C 6.0000 0 12.011 2.546878 1.484153 0.031048 4 C 6.0000 0 12.011 -2.223622 1.933700 0.022223 5 C 6.0000 0 12.011 2.794754 4.146475 0.019048 6 C 6.0000 0 12.011 5.197975 5.223581 0.006331 7 C 6.0000 0 12.011 7.308232 3.713614 0.005650 8 C 6.0000 0 12.011 7.062908 1.071267 0.017782 9 C 6.0000 0 12.011 4.709840 -0.021297 0.030368 10 C 6.0000 0 12.011 -4.626862 0.856707 0.012982 11 C 6.0000 0 12.011 -6.737044 2.366693 -0.007427 12 C 6.0000 0 12.011 -6.491644 5.009040 -0.018557 13 C 6.0000 0 12.011 -4.138576 6.101548 -0.009524 14 C 6.0000 0 12.011 -1.975728 4.595984 0.010469 15 H 1.0000 0 1.008 5.385153 7.263692 -0.003779 16 H 1.0000 0 1.008 9.173354 4.557056 -0.004309 17 H 1.0000 0 1.008 8.739568 -0.102763 0.017971 18 H 1.0000 0 1.008 4.512874 -2.060425 0.039325 19 H 1.0000 0 1.008 -8.168209 6.183071 -0.036150 20 H 1.0000 0 1.008 -3.941458 8.140619 -0.019275 21 H 1.0000 0 1.008 -4.814266 -1.183365 0.021184 22 H 1.0000 0 1.008 -8.602147 1.523214 -0.015590 23 O 8.0000 0 15.999 0.540726 5.777063 0.020976 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.701485176368 0.00000000 0.00000000 C 1 2 0 1.104789045293 39.66693005 0.00000000 C 3 1 2 1.471072321812 108.99923024 114.40309410 C 3 1 2 1.472210970819 108.94557018 245.68688435 C 4 3 1 1.414947361918 120.46210228 126.25132281 C 6 4 3 1.393635420833 119.46148039 179.98216056 C 7 6 4 1.373129251455 120.27300577 0.00000000 C 8 7 6 1.404298202555 120.28036317 0.00000000 C 9 8 7 1.372884364140 120.21118666 0.00000000 C 5 3 1 1.393612337094 119.97796056 53.74730663 C 11 5 3 1.373144966163 120.27501201 179.97093219 C 12 11 5 1.404299577939 120.28133870 0.00000000 C 13 12 11 1.372863897624 120.20948300 0.00000000 C 14 13 12 1.394563616835 120.25372278 0.00000000 H 7 6 4 1.084127530044 119.38450220 179.97033766 H 8 7 6 1.083221012629 120.08124066 179.99817036 H 9 8 7 1.083138488560 119.69583368 180.02704688 H 10 9 8 1.084092636309 120.42409952 179.98602669 H 13 12 11 1.083137539281 119.69692295 179.95162745 H 14 13 12 1.084072388081 120.42494685 179.96080022 H 11 5 3 1.084114070612 119.38631628 359.94294758 H 12 11 5 1.083215936829 120.07984420 179.96667255 O 15 14 13 1.471036245679 120.01617909 180.02156543 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.215341004262 0.00000000 0.00000000 C 1 2 0 2.087748731361 39.66693005 0.00000000 C 3 1 2 2.779923811415 108.99923024 114.40309410 C 3 1 2 2.782075546202 108.94557018 245.68688435 C 4 3 1 2.673863007940 120.46210228 126.25132281 C 6 4 3 2.633589275906 119.46148039 179.98216056 C 7 6 4 2.594838231725 120.27300577 0.00000000 C 8 7 6 2.653739013187 120.28036317 0.00000000 C 9 8 7 2.594375461767 120.21118666 0.00000000 C 5 3 1 2.633545653961 119.97796056 53.74730663 C 11 5 3 2.594867928221 120.27501201 179.97093219 C 12 11 5 2.653741612286 120.28133870 0.00000000 C 13 12 11 2.594336785658 120.20948300 0.00000000 C 14 13 12 2.635343312149 120.25372278 0.00000000 H 7 6 4 2.048704126028 119.38450220 179.97033766 H 8 7 6 2.046991056377 120.08124066 179.99817036 H 9 8 7 2.046835108488 119.69583368 180.02704688 H 10 9 8 2.048638186425 120.42409952 179.98602669 H 13 12 11 2.046833314611 119.69692295 179.95162745 H 14 13 12 2.048599922819 120.42494685 179.96080022 H 11 5 3 2.048678691388 119.38631628 359.94294758 H 12 11 5 2.046981464505 120.07984420 179.96667255 O 15 14 13 2.779855637404 120.01617909 180.02156543 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 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 14C basis set group => 2 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 22H basis set group => 1 Atom 23O basis set group => 3 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 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 14C basis set group => 2 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 22H basis set group => 1 Atom 23O basis set group => 3 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 340 # of primitive gaussian functions ... 724 # of contracted shells ... 194 # of contracted basis functions ... 494 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 416 # of primitive gaussian functions ... 1140 # of contracted shells ... 260 # of contracted aux-basis functions ... 796 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) 15691 of 18915 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.016 sec) Shell pair data done in ( 0.022 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.928 sec ( 0.015 min) One electron matrix time ... 0.128 sec ( 0.002 min) = 13.8% Schwartz matrix evaluation time ... 0.344 sec ( 0.006 min) = 37.1% Two index repulsion integral time ... 0.020 sec ( 0.000 min) = 2.2% Cholesky decomposition of V ... 0.391 sec ( 0.007 min) = 42.1% 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 .... 796 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... Xthylium Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 95 Basis Dimension Dim .... 494 Nuclear Repulsion ENuc .... 798.4060678972 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 ... 6.131e-06 Time for diagonalization ... 0.522 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.024 sec Total time needed ... 0.547 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) ... 31184 ( 0.0 sec) # of grid points (after weights+screening) ... 28307 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28307 Total number of batches ... 453 Average number of points per batch ... 62 Average number of grid points per atom ... 1179 Average number of shells per batch ... 118.71 (61.19%) Average number of basis functions per batch ... 310.22 (62.80%) Average number of large shells per batch ... 89.03 (75.00%) Average number of large basis fcns per batch ... 225.83 (72.79%) Maximum spatial batch extension ... 15.97, 26.74, 20.73 au Average spatial batch extension ... 0.43, 0.49, 0.50 au Time for grid setup = 0.135 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 = 96.014309668 EX = -67.963320279 EC = -3.245639933 EX+EC = -71.208960212 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) ... 11320 ( 0.0 sec) # of grid points (after weights+screening) ... 10406 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10406 Total number of batches ... 175 Average number of points per batch ... 59 Average number of grid points per atom ... 434 Average number of shells per batch ... 127.17 (65.55%) Average number of basis functions per batch ... 336.48 (68.11%) Average number of large shells per batch ... 97.00 (76.27%) Average number of large basis fcns per batch ... 249.17 (74.05%) Maximum spatial batch extension ... 13.80, 16.40, 13.80 au Average spatial batch extension ... 0.51, 0.52, 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) 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) ... 14268 ( 0.0 sec) # of grid points (after weights+screening) ... 13092 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13092 Total number of batches ... 217 Average number of points per batch ... 60 Average number of grid points per atom ... 546 Average number of shells per batch ... 124.93 (64.40%) Average number of basis functions per batch ... 326.93 (66.18%) Average number of large shells per batch ... 95.14 (76.15%) Average number of large basis fcns per batch ... 243.00 (74.33%) Maximum spatial batch extension ... 13.80, 14.28, 14.82 au Average spatial batch extension ... 0.52, 0.49, 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) ... 27186 ( 0.0 sec) # of grid points (after weights+screening) ... 24751 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24751 Total number of batches ... 396 Average number of points per batch ... 62 Average number of grid points per atom ... 1031 Average number of shells per batch ... 120.18 (61.95%) Average number of basis functions per batch ... 314.45 (63.65%) Average number of large shells per batch ... 89.63 (74.58%) Average number of large basis fcns per batch ... 227.59 (72.38%) Maximum spatial batch extension ... 15.61, 25.31, 17.35 au Average spatial batch extension ... 0.47, 0.49, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.474 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 740 GEPOL Volume ... 1481.7295 GEPOL Surface-area ... 774.5301 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -575.2320912167 0.000000000000 0.03316752 0.00032835 0.1343978 0.081771114 1 -575.2958684287 -0.063777211940 0.01506858 0.00020802 0.1180407 0.068113667 2 -575.3330690935 -0.037200664801 0.02748219 0.00033198 0.0940803 0.053080358 3 -575.3659181445 -0.032849051003 0.02189435 0.00039403 0.0546926 0.030268511 4 -575.3765282210 -0.010610076502 0.00855435 0.00010030 0.0124613 0.004874487 5 -575.3782347747 -0.001706553744 0.00368822 0.00005392 0.0130617 0.002191225 6 -575.3783805424 -0.000145767634 0.01544869 0.00012356 0.0136454 0.002529376 7 -575.3796374328 -0.001256890452 0.00360988 0.00004600 0.0037297 0.002503362 8 -575.3799703827 -0.000332949924 0.00091481 0.00001578 0.0016682 0.001452393 9 -575.3800583927 -0.000088009927 0.00122691 0.00001494 0.0006639 0.000604606 10 -575.3800723686 -0.000013975902 0.00132285 0.00001454 0.0007507 0.000361319 11 -575.3800766245 -0.000004255909 0.00038108 0.00000473 0.0003847 0.000272029 *** 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 12 -575.38007978 -0.0000031578 0.000121 0.000121 0.000171 0.000003 *** Restarting incremental Fock matrix formation *** 13 -575.38008887 -0.0000090845 0.000107 0.001532 0.000301 0.000005 14 -575.38008744 0.0000014240 0.000237 0.000390 0.000132 0.000002 15 -575.38008960 -0.0000021599 0.000027 0.000480 0.000052 0.000001 16 -575.38008962 -0.0000000198 0.000044 0.000297 0.000055 0.000001 17 -575.38008968 -0.0000000619 0.000009 0.000246 0.000033 0.000000 18 -575.38008967 0.0000000130 0.000026 0.000058 0.000020 0.000000 19 -575.38008968 -0.0000000110 0.000006 0.000024 0.000035 0.000000 20 -575.38008970 -0.0000000166 0.000006 0.000014 0.000018 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 21 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) ... 120908 ( 0.0 sec) # of grid points (after weights+screening) ... 107990 ( 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 ... 107990 Total number of batches ... 1699 Average number of points per batch ... 63 Average number of grid points per atom ... 4500 Average number of shells per batch ... 106.54 (54.92%) Average number of basis functions per batch ... 273.86 (55.44%) Average number of large shells per batch ... 77.84 (73.06%) Average number of large basis fcns per batch ... 192.64 (70.34%) Maximum spatial batch extension ... 16.05, 24.01, 21.19 au Average spatial batch extension ... 0.31, 0.34, 0.32 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001133640 Integrated number of electrons ... 94.999992184 Previous integrated no of electrons ... 95.013818015 Old exchange energy = -9.151685593 Eh New exchange energy = -9.151647012 Eh Exchange energy change after final integration = 0.000038582 Eh Total energy after final integration = -575.378917488 Eh Final COS-X integration done in = 10.039 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -575.37891749 Eh -15656.85632 eV Components: Nuclear Repulsion : 798.40606790 Eh 21725.73362 eV Electronic Energy : -1373.78498539 Eh -37382.58995 eV One Electron Energy: -2347.84120632 Eh -63888.00723 eV Two Electron Energy: 974.05622093 Eh 26505.41728 eV CPCM Dielectric : -0.07398046 Eh -2.01311 eV Virial components: Potential Energy : -1147.66703530 Eh -31229.60771 eV Kinetic Energy : 572.28811781 Eh 15572.75139 eV Virial Ratio : 2.00540078 DFT components: N(Alpha) : 47.999989926857 electrons N(Beta) : 47.000002256765 electrons N(Total) : 94.999992183622 electrons E(X) : -68.397351924620 Eh E(C) : -3.794528779100 Eh E(XC) : -72.191880703720 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.02866721 Charge-correction : 0.00358253 Eh 0.09749 eV Free-energy (cav+disp) : 0.00444301 Eh 0.12090 eV Corrected G(solv) : -575.37089195 Eh -15656.63794 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0648e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3267e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.0296e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.0210e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5534e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Xthylium.gbw) **** **** DENSITY FILE WAS UPDATED (Xthylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthylium.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 : 0.755138 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.005138 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.075401 -519.0681 1 1.0000 -10.161776 -276.5160 2 1.0000 -10.161600 -276.5112 3 1.0000 -10.106335 -275.0074 4 1.0000 -10.106291 -275.0062 5 1.0000 -10.081613 -274.3347 6 1.0000 -10.076804 -274.2038 7 1.0000 -10.076661 -274.1999 8 1.0000 -10.076013 -274.1823 9 1.0000 -10.075896 -274.1791 10 1.0000 -10.075572 -274.1703 11 1.0000 -10.075455 -274.1671 12 1.0000 -10.069753 -274.0119 13 1.0000 -10.069747 -274.0117 14 1.0000 -1.074563 -29.2403 15 1.0000 -0.880828 -23.9685 16 1.0000 -0.879414 -23.9301 17 1.0000 -0.814608 -22.1666 18 1.0000 -0.776125 -21.1194 19 1.0000 -0.764058 -20.7911 20 1.0000 -0.749850 -20.4045 21 1.0000 -0.694544 -18.8995 22 1.0000 -0.649546 -17.6750 23 1.0000 -0.635693 -17.2981 24 1.0000 -0.611958 -16.6522 25 1.0000 -0.575822 -15.6689 26 1.0000 -0.567116 -15.4320 27 1.0000 -0.523408 -14.2427 28 1.0000 -0.494746 -13.4627 29 1.0000 -0.484021 -13.1709 30 1.0000 -0.482793 -13.1375 31 1.0000 -0.479019 -13.0348 32 1.0000 -0.457113 -12.4387 33 1.0000 -0.446793 -12.1579 34 1.0000 -0.437976 -11.9179 35 1.0000 -0.432756 -11.7759 36 1.0000 -0.425493 -11.5783 37 1.0000 -0.410107 -11.1596 38 1.0000 -0.403766 -10.9870 39 1.0000 -0.393015 -10.6945 40 1.0000 -0.370140 -10.0720 41 1.0000 -0.366449 -9.9716 42 1.0000 -0.360436 -9.8080 43 1.0000 -0.348800 -9.4913 44 1.0000 -0.294839 -8.0230 45 1.0000 -0.289901 -7.8886 46 1.0000 -0.273504 -7.4424 47 1.0000 -0.258991 -7.0475 48 0.0000 -0.075216 -2.0467 49 0.0000 -0.068420 -1.8618 50 0.0000 -0.053246 -1.4489 51 0.0000 -0.045542 -1.2393 52 0.0000 -0.001233 -0.0335 53 0.0000 0.028713 0.7813 54 0.0000 0.035075 0.9544 55 0.0000 0.053061 1.4439 56 0.0000 0.064543 1.7563 57 0.0000 0.071393 1.9427 58 0.0000 0.072008 1.9594 59 0.0000 0.082726 2.2511 60 0.0000 0.090662 2.4671 61 0.0000 0.091949 2.5021 62 0.0000 0.097410 2.6507 63 0.0000 0.102078 2.7777 64 0.0000 0.107324 2.9204 65 0.0000 0.130020 3.5380 66 0.0000 0.130347 3.5469 67 0.0000 0.137309 3.7364 68 0.0000 0.157925 4.2974 69 0.0000 0.158759 4.3200 70 0.0000 0.160687 4.3725 71 0.0000 0.171480 4.6662 72 0.0000 0.182316 4.9611 73 0.0000 0.183638 4.9970 74 0.0000 0.186434 5.0731 75 0.0000 0.193139 5.2556 76 0.0000 0.194961 5.3052 77 0.0000 0.211708 5.7609 78 0.0000 0.223010 6.0684 79 0.0000 0.223297 6.0762 80 0.0000 0.224125 6.0988 81 0.0000 0.228377 6.2145 82 0.0000 0.234808 6.3894 83 0.0000 0.239472 6.5164 84 0.0000 0.239820 6.5258 85 0.0000 0.258525 7.0348 86 0.0000 0.269469 7.3326 87 0.0000 0.279644 7.6095 88 0.0000 0.290308 7.8997 89 0.0000 0.295354 8.0370 90 0.0000 0.296665 8.0727 91 0.0000 0.305577 8.3152 92 0.0000 0.306161 8.3311 93 0.0000 0.310997 8.4627 94 0.0000 0.315412 8.5828 95 0.0000 0.321561 8.7501 96 0.0000 0.326707 8.8901 97 0.0000 0.327156 8.9024 98 0.0000 0.332623 9.0511 99 0.0000 0.342297 9.3144 100 0.0000 0.360829 9.8187 101 0.0000 0.366207 9.9650 102 0.0000 0.375338 10.2135 103 0.0000 0.379218 10.3191 104 0.0000 0.392110 10.6699 105 0.0000 0.398523 10.8444 106 0.0000 0.402310 10.9474 107 0.0000 0.409557 11.1446 108 0.0000 0.413705 11.2575 109 0.0000 0.418759 11.3950 110 0.0000 0.424546 11.5525 111 0.0000 0.426133 11.5957 112 0.0000 0.438375 11.9288 113 0.0000 0.442374 12.0376 114 0.0000 0.446012 12.1366 115 0.0000 0.455814 12.4033 116 0.0000 0.457397 12.4464 117 0.0000 0.459658 12.5079 118 0.0000 0.464023 12.6267 119 0.0000 0.467438 12.7196 120 0.0000 0.489861 13.3298 121 0.0000 0.495450 13.4819 122 0.0000 0.508534 13.8379 123 0.0000 0.510373 13.8879 124 0.0000 0.540355 14.7038 125 0.0000 0.576335 15.6829 126 0.0000 0.587745 15.9934 127 0.0000 0.591636 16.0992 128 0.0000 0.594224 16.1697 129 0.0000 0.596791 16.2395 130 0.0000 0.601033 16.3550 131 0.0000 0.614035 16.7087 132 0.0000 0.617557 16.8046 133 0.0000 0.630311 17.1516 134 0.0000 0.632885 17.2217 135 0.0000 0.642504 17.4834 136 0.0000 0.656132 17.8543 137 0.0000 0.658391 17.9157 138 0.0000 0.670299 18.2398 139 0.0000 0.675134 18.3713 140 0.0000 0.678670 18.4676 141 0.0000 0.701485 19.0884 142 0.0000 0.705391 19.1947 143 0.0000 0.707353 19.2481 144 0.0000 0.723583 19.6897 145 0.0000 0.725794 19.7499 146 0.0000 0.735682 20.0189 147 0.0000 0.744210 20.2510 148 0.0000 0.760693 20.6995 149 0.0000 0.762375 20.7453 150 0.0000 0.766800 20.8657 151 0.0000 0.786879 21.4121 152 0.0000 0.791482 21.5373 153 0.0000 0.808782 22.0081 154 0.0000 0.824442 22.4342 155 0.0000 0.829749 22.5786 156 0.0000 0.831897 22.6371 157 0.0000 0.835365 22.7314 158 0.0000 0.849304 23.1107 159 0.0000 0.863021 23.4840 160 0.0000 0.863150 23.4875 161 0.0000 0.872467 23.7410 162 0.0000 0.896271 24.3888 163 0.0000 0.907805 24.7026 164 0.0000 0.927417 25.2363 165 0.0000 0.935547 25.4575 166 0.0000 0.936246 25.4765 167 0.0000 0.944707 25.7068 168 0.0000 0.944836 25.7103 169 0.0000 0.965148 26.2630 170 0.0000 1.032605 28.0986 171 0.0000 1.034872 28.1603 172 0.0000 1.038443 28.2575 173 0.0000 1.043509 28.3953 174 0.0000 1.066584 29.0232 175 0.0000 1.079179 29.3660 176 0.0000 1.079958 29.3871 177 0.0000 1.081688 29.4342 178 0.0000 1.105652 30.0863 179 0.0000 1.109139 30.1812 180 0.0000 1.146768 31.2051 181 0.0000 1.155043 31.4303 182 0.0000 1.160966 31.5915 183 0.0000 1.162866 31.6432 184 0.0000 1.184178 32.2231 185 0.0000 1.184378 32.2286 186 0.0000 1.185240 32.2520 187 0.0000 1.190295 32.3896 188 0.0000 1.210068 32.9276 189 0.0000 1.213036 33.0084 190 0.0000 1.238043 33.6889 191 0.0000 1.239633 33.7321 192 0.0000 1.251651 34.0592 193 0.0000 1.255942 34.1759 194 0.0000 1.269316 34.5399 195 0.0000 1.281461 34.8703 196 0.0000 1.294935 35.2370 197 0.0000 1.313716 35.7480 198 0.0000 1.319858 35.9152 199 0.0000 1.352192 36.7950 200 0.0000 1.359233 36.9866 201 0.0000 1.366297 37.1788 202 0.0000 1.392051 37.8796 203 0.0000 1.403271 38.1849 204 0.0000 1.405581 38.2478 205 0.0000 1.416552 38.5463 206 0.0000 1.425828 38.7988 207 0.0000 1.441411 39.2228 208 0.0000 1.443966 39.2923 209 0.0000 1.457181 39.6519 210 0.0000 1.466699 39.9109 211 0.0000 1.476137 40.1677 212 0.0000 1.476547 40.1789 213 0.0000 1.501336 40.8534 214 0.0000 1.503775 40.9198 215 0.0000 1.513132 41.1744 216 0.0000 1.552066 42.2339 217 0.0000 1.557530 42.3826 218 0.0000 1.559555 42.4377 219 0.0000 1.560765 42.4706 220 0.0000 1.582273 43.0558 221 0.0000 1.589134 43.2425 222 0.0000 1.610138 43.8141 223 0.0000 1.618661 44.0460 224 0.0000 1.622556 44.1520 225 0.0000 1.630417 44.3659 226 0.0000 1.638114 44.5754 227 0.0000 1.640884 44.6507 228 0.0000 1.657615 45.1060 229 0.0000 1.660766 45.1917 230 0.0000 1.672438 45.5094 231 0.0000 1.690416 45.9986 232 0.0000 1.695366 46.1333 233 0.0000 1.699859 46.2555 234 0.0000 1.780949 48.4621 235 0.0000 1.788594 48.6701 236 0.0000 1.800826 49.0030 237 0.0000 1.811267 49.2871 238 0.0000 1.814750 49.3819 239 0.0000 1.833981 49.9051 240 0.0000 1.846238 50.2387 241 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94.6184 384 0.0000 3.497348 95.1677 385 0.0000 3.522342 95.8478 386 0.0000 3.528406 96.0128 387 0.0000 3.553491 96.6954 388 0.0000 3.574657 97.2714 389 0.0000 3.594792 97.8193 390 0.0000 3.602089 98.0178 391 0.0000 3.628556 98.7380 392 0.0000 3.644869 99.1819 393 0.0000 3.707955 100.8986 394 0.0000 3.709750 100.9474 395 0.0000 3.711131 100.9850 396 0.0000 3.747026 101.9617 397 0.0000 3.771291 102.6221 398 0.0000 3.798264 103.3560 399 0.0000 3.818605 103.9095 400 0.0000 3.824054 104.0578 401 0.0000 3.825031 104.0844 402 0.0000 3.849556 104.7518 403 0.0000 3.862821 105.1127 404 0.0000 3.864429 105.1565 405 0.0000 3.912183 106.4559 406 0.0000 3.914514 106.5193 407 0.0000 3.973977 108.1374 408 0.0000 3.986913 108.4894 409 0.0000 3.999947 108.8441 410 0.0000 4.017304 109.3164 411 0.0000 4.030451 109.6741 412 0.0000 4.078132 110.9716 413 0.0000 4.081245 111.0563 414 0.0000 4.095686 111.4493 415 0.0000 4.108708 111.8036 416 0.0000 4.115010 111.9751 417 0.0000 4.129697 112.3748 418 0.0000 4.131733 112.4302 419 0.0000 4.135005 112.5192 420 0.0000 4.138839 112.6235 421 0.0000 4.159749 113.1925 422 0.0000 4.171210 113.5044 423 0.0000 4.186433 113.9186 424 0.0000 4.188934 113.9867 425 0.0000 4.189484 114.0017 426 0.0000 4.207500 114.4919 427 0.0000 4.232707 115.1778 428 0.0000 4.244468 115.4979 429 0.0000 4.269688 116.1841 430 0.0000 4.279649 116.4552 431 0.0000 4.293119 116.8217 432 0.0000 4.318935 117.5242 433 0.0000 4.378578 119.1472 434 0.0000 4.425803 120.4322 435 0.0000 4.465958 121.5249 436 0.0000 4.492120 122.2368 437 0.0000 4.536343 123.4402 438 0.0000 4.536994 123.4579 439 0.0000 4.547263 123.7373 440 0.0000 4.572256 124.4174 441 0.0000 4.581998 124.6825 442 0.0000 4.607771 125.3838 443 0.0000 4.645215 126.4027 444 0.0000 4.701419 127.9321 445 0.0000 4.706433 128.0685 446 0.0000 4.717717 128.3756 447 0.0000 4.720072 128.4397 448 0.0000 4.775428 129.9460 449 0.0000 4.816646 131.0676 450 0.0000 4.852948 132.0554 451 0.0000 4.876775 132.7038 452 0.0000 4.898752 133.3018 453 0.0000 4.951219 134.7295 454 0.0000 5.026031 136.7652 455 0.0000 5.064692 137.8173 456 0.0000 5.092211 138.5661 457 0.0000 5.094774 138.6358 458 0.0000 5.154027 140.2482 459 0.0000 5.174198 140.7971 460 0.0000 5.192629 141.2986 461 0.0000 5.221036 142.0716 462 0.0000 5.316709 144.6750 463 0.0000 5.327519 144.9692 464 0.0000 5.395426 146.8170 465 0.0000 5.434963 147.8929 466 0.0000 5.452679 148.3749 467 0.0000 5.482969 149.1992 468 0.0000 5.498973 149.6347 469 0.0000 5.532413 150.5446 470 0.0000 5.592762 152.1868 471 0.0000 5.662797 154.0925 472 0.0000 5.948968 161.8796 473 0.0000 6.215327 169.1276 474 0.0000 6.419808 174.6919 475 0.0000 6.435031 175.1061 476 0.0000 6.657420 181.1576 477 0.0000 6.699792 182.3106 478 0.0000 7.243086 197.0944 479 0.0000 7.321597 199.2308 480 0.0000 21.789745 592.9291 481 0.0000 22.141033 602.4882 482 0.0000 22.527802 613.0127 483 0.0000 22.569131 614.1373 484 0.0000 22.576891 614.3484 485 0.0000 22.590590 614.7212 486 0.0000 22.659022 616.5833 487 0.0000 22.717447 618.1732 488 0.0000 22.751170 619.0908 489 0.0000 22.795152 620.2876 490 0.0000 22.857852 621.9938 491 0.0000 23.221266 631.8828 492 0.0000 23.223388 631.9405 493 0.0000 44.152303 1201.4452 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.068341 -518.8759 1 1.0000 -10.160587 -276.4836 2 1.0000 -10.160423 -276.4792 3 1.0000 -10.104560 -274.9591 4 1.0000 -10.104516 -274.9579 5 1.0000 -10.081448 -274.3302 6 1.0000 -10.076846 -274.2049 7 1.0000 -10.076699 -274.2009 8 1.0000 -10.075281 -274.1623 9 1.0000 -10.075270 -274.1620 10 1.0000 -10.074445 -274.1396 11 1.0000 -10.074246 -274.1342 12 1.0000 -10.070288 -274.0265 13 1.0000 -10.070281 -274.0263 14 1.0000 -1.060803 -28.8659 15 1.0000 -0.875959 -23.8361 16 1.0000 -0.875359 -23.8197 17 1.0000 -0.811446 -22.0806 18 1.0000 -0.773154 -21.0386 19 1.0000 -0.759911 -20.6782 20 1.0000 -0.746753 -20.3202 21 1.0000 -0.689975 -18.7752 22 1.0000 -0.646089 -17.5810 23 1.0000 -0.632364 -17.2075 24 1.0000 -0.609540 -16.5864 25 1.0000 -0.572710 -15.5842 26 1.0000 -0.564075 -15.3492 27 1.0000 -0.521283 -14.1848 28 1.0000 -0.492127 -13.3914 29 1.0000 -0.482407 -13.1269 30 1.0000 -0.476911 -12.9774 31 1.0000 -0.468166 -12.7394 32 1.0000 -0.454175 -12.3587 33 1.0000 -0.445671 -12.1273 34 1.0000 -0.431816 -11.7503 35 1.0000 -0.421543 -11.4708 36 1.0000 -0.418050 -11.3757 37 1.0000 -0.405802 -11.0424 38 1.0000 -0.394484 -10.7345 39 1.0000 -0.391767 -10.6605 40 1.0000 -0.368482 -10.0269 41 1.0000 -0.359191 -9.7741 42 1.0000 -0.353852 -9.6288 43 1.0000 -0.345473 -9.4008 44 1.0000 -0.288527 -7.8512 45 1.0000 -0.276057 -7.5119 46 1.0000 -0.269257 -7.3268 47 0.0000 -0.216903 -5.9022 48 0.0000 -0.065054 -1.7702 49 0.0000 -0.062641 -1.7046 50 0.0000 -0.048618 -1.3230 51 0.0000 -0.031487 -0.8568 52 0.0000 0.003781 0.1029 53 0.0000 0.029568 0.8046 54 0.0000 0.035957 0.9784 55 0.0000 0.054071 1.4714 56 0.0000 0.069923 1.9027 57 0.0000 0.071959 1.9581 58 0.0000 0.072671 1.9775 59 0.0000 0.083946 2.2843 60 0.0000 0.092421 2.5149 61 0.0000 0.096900 2.6368 62 0.0000 0.098671 2.6850 63 0.0000 0.103502 2.8164 64 0.0000 0.109217 2.9720 65 0.0000 0.131396 3.5755 66 0.0000 0.133995 3.6462 67 0.0000 0.141429 3.8485 68 0.0000 0.159621 4.3435 69 0.0000 0.159791 4.3481 70 0.0000 0.161938 4.4066 71 0.0000 0.175326 4.7709 72 0.0000 0.183583 4.9956 73 0.0000 0.185029 5.0349 74 0.0000 0.187252 5.0954 75 0.0000 0.194594 5.2952 76 0.0000 0.195377 5.3165 77 0.0000 0.214435 5.8351 78 0.0000 0.222987 6.0678 79 0.0000 0.224264 6.1025 80 0.0000 0.225143 6.1264 81 0.0000 0.229756 6.2520 82 0.0000 0.237200 6.4545 83 0.0000 0.240613 6.5474 84 0.0000 0.241745 6.5782 85 0.0000 0.260455 7.0873 86 0.0000 0.271789 7.3958 87 0.0000 0.280252 7.6260 88 0.0000 0.292290 7.9536 89 0.0000 0.296665 8.0727 90 0.0000 0.299129 8.1397 91 0.0000 0.307493 8.3673 92 0.0000 0.309642 8.4258 93 0.0000 0.312035 8.4909 94 0.0000 0.318824 8.6756 95 0.0000 0.323816 8.8115 96 0.0000 0.329264 8.9597 97 0.0000 0.329828 8.9751 98 0.0000 0.335731 9.1357 99 0.0000 0.344716 9.3802 100 0.0000 0.361951 9.8492 101 0.0000 0.367065 9.9884 102 0.0000 0.376931 10.2568 103 0.0000 0.380860 10.3637 104 0.0000 0.393042 10.6952 105 0.0000 0.399395 10.8681 106 0.0000 0.402973 10.9654 107 0.0000 0.410617 11.1734 108 0.0000 0.415425 11.3043 109 0.0000 0.422996 11.5103 110 0.0000 0.425306 11.5732 111 0.0000 0.427491 11.6326 112 0.0000 0.439728 11.9656 113 0.0000 0.443478 12.0676 114 0.0000 0.449190 12.2231 115 0.0000 0.456705 12.4276 116 0.0000 0.459989 12.5169 117 0.0000 0.461097 12.5471 118 0.0000 0.465025 12.6540 119 0.0000 0.470374 12.7995 120 0.0000 0.491114 13.3639 121 0.0000 0.496977 13.5234 122 0.0000 0.509858 13.8739 123 0.0000 0.511241 13.9116 124 0.0000 0.545116 14.8333 125 0.0000 0.577493 15.7144 126 0.0000 0.589409 16.0386 127 0.0000 0.593388 16.1469 128 0.0000 0.598436 16.2843 129 0.0000 0.599825 16.3221 130 0.0000 0.602618 16.3981 131 0.0000 0.615588 16.7510 132 0.0000 0.623224 16.9588 133 0.0000 0.632664 17.2157 134 0.0000 0.634648 17.2697 135 0.0000 0.643732 17.5168 136 0.0000 0.658110 17.9081 137 0.0000 0.660419 17.9709 138 0.0000 0.672304 18.2943 139 0.0000 0.676238 18.4014 140 0.0000 0.679676 18.4949 141 0.0000 0.702932 19.1277 142 0.0000 0.709543 19.3077 143 0.0000 0.712285 19.3823 144 0.0000 0.725017 19.7287 145 0.0000 0.727048 19.7840 146 0.0000 0.738100 20.0847 147 0.0000 0.746447 20.3119 148 0.0000 0.762281 20.7427 149 0.0000 0.764111 20.7925 150 0.0000 0.767416 20.8825 151 0.0000 0.791850 21.5473 152 0.0000 0.792954 21.5774 153 0.0000 0.813269 22.1302 154 0.0000 0.825755 22.4699 155 0.0000 0.832181 22.6448 156 0.0000 0.834448 22.7065 157 0.0000 0.837849 22.7990 158 0.0000 0.850724 23.1494 159 0.0000 0.863947 23.5092 160 0.0000 0.868571 23.6350 161 0.0000 0.873996 23.7826 162 0.0000 0.897535 24.4232 163 0.0000 0.908665 24.7260 164 0.0000 0.929307 25.2877 165 0.0000 0.938272 25.5317 166 0.0000 0.939589 25.5675 167 0.0000 0.945982 25.7415 168 0.0000 0.946930 25.7673 169 0.0000 0.966971 26.3126 170 0.0000 1.035186 28.1688 171 0.0000 1.038871 28.2691 172 0.0000 1.042057 28.3558 173 0.0000 1.047427 28.5019 174 0.0000 1.068813 29.0839 175 0.0000 1.081048 29.4168 176 0.0000 1.082095 29.4453 177 0.0000 1.083289 29.4778 178 0.0000 1.106937 30.1213 179 0.0000 1.110337 30.2138 180 0.0000 1.149243 31.2725 181 0.0000 1.159538 31.5526 182 0.0000 1.161987 31.6193 183 0.0000 1.165108 31.7042 184 0.0000 1.185962 32.2717 185 0.0000 1.188573 32.3427 186 0.0000 1.189670 32.3726 187 0.0000 1.192584 32.4519 188 0.0000 1.210940 32.9513 189 0.0000 1.215878 33.0857 190 0.0000 1.239897 33.7393 191 0.0000 1.246729 33.9252 192 0.0000 1.253063 34.0976 193 0.0000 1.260890 34.3106 194 0.0000 1.270564 34.5738 195 0.0000 1.282994 34.9120 196 0.0000 1.297297 35.3013 197 0.0000 1.315235 35.7894 198 0.0000 1.322556 35.9886 199 0.0000 1.356750 36.9191 200 0.0000 1.361046 37.0360 201 0.0000 1.371211 37.3125 202 0.0000 1.395678 37.9783 203 0.0000 1.405711 38.2514 204 0.0000 1.410695 38.3870 205 0.0000 1.417761 38.5792 206 0.0000 1.427224 38.8367 207 0.0000 1.444401 39.3041 208 0.0000 1.445084 39.3227 209 0.0000 1.458385 39.6847 210 0.0000 1.473763 40.1031 211 0.0000 1.477080 40.1934 212 0.0000 1.481802 40.3219 213 0.0000 1.504495 40.9394 214 0.0000 1.505978 40.9797 215 0.0000 1.514810 41.2201 216 0.0000 1.554218 42.2924 217 0.0000 1.561867 42.5006 218 0.0000 1.562336 42.5133 219 0.0000 1.562516 42.5182 220 0.0000 1.586613 43.1739 221 0.0000 1.591005 43.2935 222 0.0000 1.618512 44.0420 223 0.0000 1.623277 44.1716 224 0.0000 1.626024 44.2464 225 0.0000 1.634166 44.4679 226 0.0000 1.639141 44.6033 227 0.0000 1.642699 44.7001 228 0.0000 1.661157 45.2024 229 0.0000 1.662130 45.2289 230 0.0000 1.673148 45.5287 231 0.0000 1.694751 46.1165 232 0.0000 1.697618 46.1945 233 0.0000 1.703120 46.3443 234 0.0000 1.786647 48.6171 235 0.0000 1.791313 48.7441 236 0.0000 1.804491 49.1027 237 0.0000 1.815181 49.3936 238 0.0000 1.816731 49.4358 239 0.0000 1.835907 49.9576 240 0.0000 1.850828 50.3636 241 0.0000 1.874147 50.9981 242 0.0000 1.888645 51.3927 243 0.0000 1.893196 51.5165 244 0.0000 1.918382 52.2018 245 0.0000 1.944831 52.9215 246 0.0000 1.960953 53.3602 247 0.0000 1.964862 53.4666 248 0.0000 1.986907 54.0665 249 0.0000 1.999285 54.4033 250 0.0000 2.009920 54.6927 251 0.0000 2.020864 54.9905 252 0.0000 2.036686 55.4211 253 0.0000 2.042281 55.5733 254 0.0000 2.043812 55.6149 255 0.0000 2.077133 56.5217 256 0.0000 2.080285 56.6074 257 0.0000 2.087547 56.8050 258 0.0000 2.105220 57.2860 259 0.0000 2.133602 58.0583 260 0.0000 2.138527 58.1923 261 0.0000 2.139906 58.2298 262 0.0000 2.156248 58.6745 263 0.0000 2.174257 59.1645 264 0.0000 2.177190 59.2444 265 0.0000 2.195707 59.7482 266 0.0000 2.205943 60.0267 267 0.0000 2.208749 60.1031 268 0.0000 2.235899 60.8419 269 0.0000 2.261221 61.5309 270 0.0000 2.273675 61.8698 271 0.0000 2.293758 62.4163 272 0.0000 2.353441 64.0404 273 0.0000 2.390973 65.0617 274 0.0000 2.399641 65.2976 275 0.0000 2.405217 65.4493 276 0.0000 2.423124 65.9366 277 0.0000 2.435233 66.2661 278 0.0000 2.439608 66.3851 279 0.0000 2.449818 66.6629 280 0.0000 2.469295 67.1929 281 0.0000 2.474577 67.3367 282 0.0000 2.506483 68.2049 283 0.0000 2.529577 68.8333 284 0.0000 2.533340 68.9357 285 0.0000 2.534602 68.9700 286 0.0000 2.546175 69.2849 287 0.0000 2.557675 69.5979 288 0.0000 2.570949 69.9591 289 0.0000 2.593853 70.5823 290 0.0000 2.594495 70.5998 291 0.0000 2.600118 70.7528 292 0.0000 2.603416 70.8425 293 0.0000 2.614556 71.1457 294 0.0000 2.616405 71.1960 295 0.0000 2.627422 71.4958 296 0.0000 2.634595 71.6910 297 0.0000 2.635229 71.7082 298 0.0000 2.648321 72.0645 299 0.0000 2.658091 72.3303 300 0.0000 2.666718 72.5651 301 0.0000 2.672003 72.7089 302 0.0000 2.674718 72.7828 303 0.0000 2.700821 73.4931 304 0.0000 2.710690 73.7616 305 0.0000 2.713536 73.8391 306 0.0000 2.714807 73.8736 307 0.0000 2.716051 73.9075 308 0.0000 2.729886 74.2840 309 0.0000 2.761015 75.1310 310 0.0000 2.764334 75.2213 311 0.0000 2.775732 75.5315 312 0.0000 2.776014 75.5392 313 0.0000 2.781984 75.7016 314 0.0000 2.783023 75.7299 315 0.0000 2.804792 76.3223 316 0.0000 2.820316 76.7447 317 0.0000 2.843007 77.3622 318 0.0000 2.847796 77.4925 319 0.0000 2.848060 77.4997 320 0.0000 2.854958 77.6874 321 0.0000 2.874251 78.2124 322 0.0000 2.876723 78.2796 323 0.0000 2.878096 78.3170 324 0.0000 2.892061 78.6970 325 0.0000 2.911378 79.2226 326 0.0000 2.934581 79.8540 327 0.0000 2.946493 80.1782 328 0.0000 2.947501 80.2056 329 0.0000 2.955925 80.4348 330 0.0000 2.960881 80.5697 331 0.0000 2.975242 80.9605 332 0.0000 3.000074 81.6362 333 0.0000 3.006285 81.8052 334 0.0000 3.021646 82.2232 335 0.0000 3.029343 82.4326 336 0.0000 3.051554 83.0370 337 0.0000 3.051601 83.0383 338 0.0000 3.052997 83.0763 339 0.0000 3.067854 83.4806 340 0.0000 3.076839 83.7250 341 0.0000 3.079101 83.7866 342 0.0000 3.089876 84.0798 343 0.0000 3.091009 84.1106 344 0.0000 3.099968 84.3544 345 0.0000 3.115626 84.7805 346 0.0000 3.126820 85.0851 347 0.0000 3.127189 85.0951 348 0.0000 3.166128 86.1547 349 0.0000 3.169338 86.2421 350 0.0000 3.190848 86.8274 351 0.0000 3.194069 86.9150 352 0.0000 3.196426 86.9792 353 0.0000 3.202401 87.1417 354 0.0000 3.222403 87.6860 355 0.0000 3.223727 87.7221 356 0.0000 3.232488 87.9605 357 0.0000 3.235196 88.0342 358 0.0000 3.254140 88.5497 359 0.0000 3.273866 89.0864 360 0.0000 3.290007 89.5256 361 0.0000 3.290523 89.5397 362 0.0000 3.291001 89.5527 363 0.0000 3.305004 89.9337 364 0.0000 3.306344 89.9702 365 0.0000 3.315605 90.2222 366 0.0000 3.323667 90.4416 367 0.0000 3.333414 90.7068 368 0.0000 3.354739 91.2871 369 0.0000 3.357595 91.3648 370 0.0000 3.371082 91.7318 371 0.0000 3.387055 92.1664 372 0.0000 3.387441 92.1770 373 0.0000 3.401026 92.5466 374 0.0000 3.405779 92.6760 375 0.0000 3.422065 93.1191 376 0.0000 3.430863 93.3585 377 0.0000 3.455962 94.0415 378 0.0000 3.459180 94.1291 379 0.0000 3.464594 94.2764 380 0.0000 3.464991 94.2872 381 0.0000 3.466329 94.3236 382 0.0000 3.469481 94.4094 383 0.0000 3.480554 94.7107 384 0.0000 3.499627 95.2297 385 0.0000 3.524200 95.8984 386 0.0000 3.531063 96.0851 387 0.0000 3.558705 96.8373 388 0.0000 3.578211 97.3681 389 0.0000 3.596256 97.8591 390 0.0000 3.603333 98.0517 391 0.0000 3.631345 98.8139 392 0.0000 3.650971 99.3480 393 0.0000 3.711660 100.9994 394 0.0000 3.712300 101.0168 395 0.0000 3.712661 101.0266 396 0.0000 3.748613 102.0049 397 0.0000 3.775095 102.7255 398 0.0000 3.800961 103.4294 399 0.0000 3.822067 104.0037 400 0.0000 3.826918 104.1357 401 0.0000 3.829233 104.1987 402 0.0000 3.851132 104.7946 403 0.0000 3.864555 105.1599 404 0.0000 3.866644 105.2167 405 0.0000 3.913436 106.4900 406 0.0000 3.916091 106.5622 407 0.0000 3.975788 108.1867 408 0.0000 3.992296 108.6359 409 0.0000 4.001323 108.8815 410 0.0000 4.020159 109.3941 411 0.0000 4.031949 109.7149 412 0.0000 4.082940 111.1024 413 0.0000 4.083328 111.1130 414 0.0000 4.097786 111.5064 415 0.0000 4.112860 111.9166 416 0.0000 4.119311 112.0922 417 0.0000 4.133901 112.4892 418 0.0000 4.135615 112.5358 419 0.0000 4.140915 112.6800 420 0.0000 4.141407 112.6934 421 0.0000 4.162745 113.2741 422 0.0000 4.174878 113.6042 423 0.0000 4.190239 114.0222 424 0.0000 4.190559 114.0309 425 0.0000 4.192349 114.0796 426 0.0000 4.209948 114.5585 427 0.0000 4.235133 115.2438 428 0.0000 4.246085 115.5418 429 0.0000 4.273803 116.2961 430 0.0000 4.281670 116.5102 431 0.0000 4.294619 116.8625 432 0.0000 4.322149 117.6116 433 0.0000 4.381011 119.2134 434 0.0000 4.427977 120.4914 435 0.0000 4.471549 121.6770 436 0.0000 4.494610 122.3045 437 0.0000 4.538616 123.5020 438 0.0000 4.542225 123.6002 439 0.0000 4.551444 123.8511 440 0.0000 4.575849 124.5152 441 0.0000 4.583782 124.7310 442 0.0000 4.612012 125.4992 443 0.0000 4.649137 126.5094 444 0.0000 4.703864 127.9987 445 0.0000 4.708449 128.1234 446 0.0000 4.722880 128.5161 447 0.0000 4.723650 128.5371 448 0.0000 4.777721 130.0084 449 0.0000 4.819150 131.1357 450 0.0000 4.855858 132.1346 451 0.0000 4.878912 132.7619 452 0.0000 4.901187 133.3681 453 0.0000 4.954518 134.8193 454 0.0000 5.029882 136.8701 455 0.0000 5.067002 137.8801 456 0.0000 5.093783 138.6089 457 0.0000 5.096532 138.6837 458 0.0000 5.169913 140.6805 459 0.0000 5.180872 140.9787 460 0.0000 5.194203 141.3414 461 0.0000 5.225933 142.2049 462 0.0000 5.320230 144.7708 463 0.0000 5.330611 145.0533 464 0.0000 5.397471 146.8726 465 0.0000 5.439302 148.0109 466 0.0000 5.454944 148.4366 467 0.0000 5.487027 149.3096 468 0.0000 5.513011 150.0167 469 0.0000 5.535114 150.6181 470 0.0000 5.608676 152.6198 471 0.0000 5.666000 154.1797 472 0.0000 5.958517 162.1395 473 0.0000 6.225054 169.3923 474 0.0000 6.424111 174.8089 475 0.0000 6.460522 175.7998 476 0.0000 6.681710 181.8186 477 0.0000 6.722147 182.9189 478 0.0000 7.250746 197.3028 479 0.0000 7.332021 199.5144 480 0.0000 21.790734 592.9560 481 0.0000 22.142045 602.5157 482 0.0000 22.528286 613.0258 483 0.0000 22.570417 614.1723 484 0.0000 22.578040 614.3797 485 0.0000 22.591302 614.7406 486 0.0000 22.659613 616.5994 487 0.0000 22.717909 618.1857 488 0.0000 22.752025 619.1141 489 0.0000 22.796034 620.3116 490 0.0000 22.858444 622.0099 491 0.0000 23.222500 631.9163 492 0.0000 23.224766 631.9780 493 0.0000 44.161472 1201.6947 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.202526 0.043124 1 H : 0.201228 0.044423 2 C : -0.163243 -0.003191 3 C : 0.167108 0.147822 4 C : 0.153970 0.148111 5 C : 0.306251 0.092523 6 C : -0.312430 -0.011692 7 C : -0.048852 0.049966 8 C : -0.069139 0.111791 9 C : -0.288836 -0.042872 10 C : -0.276642 -0.043343 11 C : -0.074382 0.113352 12 C : -0.043153 0.049466 13 C : -0.332151 -0.011324 14 C : 0.323502 0.093390 15 H : 0.159953 -0.000919 16 H : 0.172718 -0.002639 17 H : 0.163525 -0.005443 18 H : 0.171013 0.000966 19 H : 0.168330 -0.002612 20 H : 0.165697 -0.000929 21 H : 0.170584 0.000898 22 H : 0.168467 -0.005517 23 O : -0.086042 0.234649 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.775424 s : 0.775424 pz : 0.009347 p : 0.022050 px : 0.004014 py : 0.008689 1 H s : 0.776640 s : 0.776640 pz : 0.009620 p : 0.022133 px : 0.004036 py : 0.008476 2 C s : 3.045626 s : 3.045626 pz : 1.070880 p : 3.007578 px : 0.924748 py : 1.011949 dz2 : 0.004111 d : 0.104258 dxz : 0.028338 dyz : 0.020523 dx2y2 : 0.032026 dxy : 0.019260 f0 : 0.000608 f : 0.005781 f+1 : 0.000170 f-1 : 0.001012 f+2 : 0.000357 f-2 : 0.000830 f+3 : 0.001846 f-3 : 0.000959 3 C s : 3.280141 s : 3.280141 pz : 0.867242 p : 2.397082 px : 0.781285 py : 0.748555 dz2 : 0.006517 d : 0.145658 dxz : 0.026480 dyz : 0.023541 dx2y2 : 0.047193 dxy : 0.041927 f0 : 0.001720 f : 0.010011 f+1 : 0.000678 f-1 : 0.000632 f+2 : 0.000963 f-2 : 0.001259 f+3 : 0.003306 f-3 : 0.001452 4 C s : 3.291960 s : 3.291960 pz : 0.868279 p : 2.398184 px : 0.772821 py : 0.757083 dz2 : 0.006734 d : 0.145938 dxz : 0.025032 dyz : 0.023938 dx2y2 : 0.051728 dxy : 0.038506 f0 : 0.001709 f : 0.009949 f+1 : 0.000643 f-1 : 0.000656 f+2 : 0.001069 f-2 : 0.001128 f+3 : 0.003270 f-3 : 0.001473 5 C s : 3.035704 s : 3.035704 pz : 0.933080 p : 2.480851 px : 0.721756 py : 0.826016 dz2 : 0.006386 d : 0.164155 dxz : 0.033412 dyz : 0.024307 dx2y2 : 0.050441 dxy : 0.049609 f0 : 0.002156 f : 0.013039 f+1 : 0.001005 f-1 : 0.000813 f+2 : 0.001162 f-2 : 0.001559 f+3 : 0.004257 f-3 : 0.002087 6 C s : 3.404597 s : 3.404597 pz : 0.964630 p : 2.811298 px : 0.911659 py : 0.935009 dz2 : 0.004847 d : 0.089076 dxz : 0.021055 dyz : 0.006921 dx2y2 : 0.037286 dxy : 0.018966 f0 : 0.001702 f : 0.007459 f+1 : 0.000612 f-1 : 0.000749 f+2 : 0.000301 f-2 : 0.001021 f+3 : 0.002000 f-3 : 0.001074 7 C s : 3.125383 s : 3.125383 pz : 0.905236 p : 2.821171 px : 0.966074 py : 0.949861 dz2 : 0.003783 d : 0.095060 dxz : 0.009124 dyz : 0.017594 dx2y2 : 0.031679 dxy : 0.032880 f0 : 0.001547 f : 0.007237 f+1 : 0.000685 f-1 : 0.000593 f+2 : 0.000633 f-2 : 0.000623 f+3 : 0.002216 f-3 : 0.000939 8 C s : 3.177879 s : 3.177879 pz : 0.878242 p : 2.787634 px : 0.964145 py : 0.945246 dz2 : 0.004348 d : 0.096481 dxz : 0.011619 dyz : 0.015743 dx2y2 : 0.024629 dxy : 0.040144 f0 : 0.001493 f : 0.007145 f+1 : 0.000622 f-1 : 0.000550 f+2 : 0.000975 f-2 : 0.000310 f+3 : 0.002215 f-3 : 0.000980 9 C s : 3.354615 s : 3.354615 pz : 0.959728 p : 2.832604 px : 0.918932 py : 0.953944 dz2 : 0.004975 d : 0.094242 dxz : 0.019218 dyz : 0.006021 dx2y2 : 0.041346 dxy : 0.022681 f0 : 0.001611 f : 0.007375 f+1 : 0.000533 f-1 : 0.000721 f+2 : 0.000266 f-2 : 0.000921 f+3 : 0.002384 f-3 : 0.000940 10 C s : 3.337427 s : 3.337427 pz : 0.959244 p : 2.838383 px : 0.918122 py : 0.961016 dz2 : 0.004802 d : 0.093386 dxz : 0.019168 dyz : 0.006307 dx2y2 : 0.043195 dxy : 0.019915 f0 : 0.001625 f : 0.007446 f+1 : 0.000563 f-1 : 0.000724 f+2 : 0.000287 f-2 : 0.000910 f+3 : 0.002222 f-3 : 0.001115 11 C s : 3.151639 s : 3.151639 pz : 0.879230 p : 2.818547 px : 0.985607 py : 0.953710 dz2 : 0.003614 d : 0.096959 dxz : 0.009458 dyz : 0.018391 dx2y2 : 0.033457 dxy : 0.032039 f0 : 0.001506 f : 0.007236 f+1 : 0.000659 f-1 : 0.000577 f+2 : 0.000678 f-2 : 0.000627 f+3 : 0.002245 f-3 : 0.000944 12 C s : 3.153024 s : 3.153024 pz : 0.903739 p : 2.788530 px : 0.943331 py : 0.941460 dz2 : 0.004273 d : 0.094435 dxz : 0.011191 dyz : 0.015198 dx2y2 : 0.023553 dxy : 0.040220 f0 : 0.001536 f : 0.007164 f+1 : 0.000652 f-1 : 0.000564 f+2 : 0.000922 f-2 : 0.000323 f+3 : 0.002187 f-3 : 0.000981 13 C s : 3.427800 s : 3.427800 pz : 0.965238 p : 2.806619 px : 0.905455 py : 0.935926 dz2 : 0.005299 d : 0.090289 dxz : 0.020679 dyz : 0.007045 dx2y2 : 0.034690 dxy : 0.022576 f0 : 0.001689 f : 0.007444 f+1 : 0.000577 f-1 : 0.000760 f+2 : 0.000263 f-2 : 0.001047 f+3 : 0.002130 f-3 : 0.000978 14 C s : 3.036435 s : 3.036435 pz : 0.931912 p : 2.462540 px : 0.698522 py : 0.832105 dz2 : 0.006151 d : 0.164407 dxz : 0.034251 dyz : 0.023738 dx2y2 : 0.054871 dxy : 0.045395 f0 : 0.002169 f : 0.013117 f+1 : 0.001117 f-1 : 0.000727 f+2 : 0.001272 f-2 : 0.001465 f+3 : 0.004218 f-3 : 0.002149 15 H s : 0.817819 s : 0.817819 pz : 0.004645 p : 0.022227 px : 0.003563 py : 0.014020 16 H s : 0.804856 s : 0.804856 pz : 0.004436 p : 0.022426 px : 0.012550 py : 0.005440 17 H s : 0.814252 s : 0.814252 pz : 0.004259 p : 0.022223 px : 0.010704 py : 0.007260 18 H s : 0.806987 s : 0.806987 pz : 0.004573 p : 0.022000 px : 0.003571 py : 0.013857 19 H s : 0.809343 s : 0.809343 pz : 0.004428 p : 0.022327 px : 0.010685 py : 0.007214 20 H s : 0.812231 s : 0.812231 pz : 0.004630 p : 0.022072 px : 0.003534 py : 0.013909 21 H s : 0.807539 s : 0.807539 pz : 0.004579 p : 0.021877 px : 0.003596 py : 0.013703 22 H s : 0.809210 s : 0.809210 pz : 0.004264 p : 0.022323 px : 0.012545 py : 0.005514 23 O s : 3.746820 s : 3.746820 pz : 1.599335 p : 4.302338 px : 1.158459 py : 1.544543 dz2 : 0.003808 d : 0.035294 dxz : 0.006668 dyz : 0.003791 dx2y2 : 0.006609 dxy : 0.014418 f0 : 0.000224 f : 0.001591 f+1 : 0.000315 f-1 : 0.000113 f+2 : 0.000077 f-2 : 0.000164 f+3 : 0.000309 f-3 : 0.000389 SPIN 0 H s : 0.043038 s : 0.043038 pz : -0.000079 p : 0.000086 px : 0.000057 py : 0.000109 1 H s : 0.044334 s : 0.044334 pz : -0.000076 p : 0.000090 px : 0.000060 py : 0.000106 2 C s : -0.012657 s : -0.012657 pz : 0.008476 p : -0.001515 px : -0.001713 py : -0.008278 dz2 : 0.000329 d : 0.010522 dxz : -0.000136 dyz : 0.010400 dx2y2 : -0.000073 dxy : 0.000002 f0 : 0.000166 f : 0.000459 f+1 : -0.000005 f-1 : 0.000073 f+2 : 0.000179 f-2 : 0.000029 f+3 : 0.000010 f-3 : 0.000007 3 C s : 0.004151 s : 0.004151 pz : 0.129164 p : 0.140668 px : 0.008936 py : 0.002568 dz2 : -0.000459 d : 0.003194 dxz : 0.000405 dyz : 0.003443 dx2y2 : 0.000285 dxy : -0.000480 f0 : -0.000110 f : -0.000190 f+1 : -0.000086 f-1 : -0.000096 f+2 : 0.000114 f-2 : 0.000009 f+3 : -0.000019 f-3 : -0.000002 4 C s : 0.004139 s : 0.004139 pz : 0.129256 p : 0.141008 px : 0.008821 py : 0.002931 dz2 : -0.000459 d : 0.003151 dxz : 0.000045 dyz : 0.003770 dx2y2 : 0.000326 dxy : -0.000531 f0 : -0.000108 f : -0.000187 f+1 : -0.000087 f-1 : -0.000096 f+2 : 0.000078 f-2 : 0.000047 f+3 : -0.000011 f-3 : -0.000010 5 C s : 0.001754 s : 0.001754 pz : 0.088810 p : 0.085869 px : 0.000634 py : -0.003575 dz2 : -0.000173 d : 0.004741 dxz : 0.000547 dyz : 0.005724 dx2y2 : -0.000229 dxy : -0.001127 f0 : -0.000138 f : 0.000159 f+1 : -0.000078 f-1 : -0.000081 f+2 : 0.000159 f-2 : 0.000299 f+3 : -0.000003 f-3 : 0.000000 6 C s : -0.005649 s : -0.005649 pz : -0.001520 p : -0.008957 px : -0.004917 py : -0.002520 dz2 : 0.000041 d : 0.002675 dxz : 0.003058 dyz : -0.000096 dx2y2 : -0.000235 dxy : -0.000092 f0 : 0.000011 f : 0.000239 f+1 : -0.000006 f-1 : -0.000005 f+2 : 0.000017 f-2 : 0.000220 f+3 : -0.000004 f-3 : 0.000005 7 C s : 0.001581 s : 0.001581 pz : 0.044007 p : 0.046095 px : 0.002726 py : -0.000637 dz2 : -0.000171 d : 0.002252 dxz : 0.000197 dyz : 0.001915 dx2y2 : 0.000219 dxy : 0.000091 f0 : -0.000025 f : 0.000038 f+1 : -0.000033 f-1 : -0.000035 f+2 : 0.000119 f-2 : 0.000006 f+3 : 0.000008 f-3 : -0.000003 8 C s : 0.003820 s : 0.003820 pz : 0.096775 p : 0.107357 px : 0.006210 py : 0.004372 dz2 : -0.000414 d : 0.000764 dxz : -0.000024 dyz : 0.000611 dx2y2 : 0.000268 dxy : 0.000323 f0 : -0.000068 f : -0.000151 f+1 : -0.000068 f-1 : -0.000069 f+2 : 0.000057 f-2 : -0.000001 f+3 : 0.000001 f-3 : -0.000003 9 C s : -0.004238 s : -0.004238 pz : -0.032105 p : -0.042976 px : -0.004795 py : -0.006076 dz2 : 0.000222 d : 0.003938 dxz : 0.003746 dyz : 0.000153 dx2y2 : -0.000135 dxy : -0.000047 f0 : 0.000044 f : 0.000405 f+1 : 0.000016 f-1 : 0.000017 f+2 : 0.000028 f-2 : 0.000284 f+3 : 0.000010 f-3 : 0.000006 10 C s : -0.004504 s : -0.004504 pz : -0.032397 p : -0.043186 px : -0.005279 py : -0.005509 dz2 : 0.000225 d : 0.003940 dxz : 0.003950 dyz : -0.000075 dx2y2 : -0.000112 dxy : -0.000049 f0 : 0.000044 f : 0.000407 f+1 : 0.000016 f-1 : 0.000017 f+2 : 0.000021 f-2 : 0.000293 f+3 : 0.000008 f-3 : 0.000008 11 C s : 0.003929 s : 0.003929 pz : 0.098127 p : 0.108835 px : 0.006649 py : 0.004059 dz2 : -0.000418 d : 0.000744 dxz : -0.000127 dyz : 0.000696 dx2y2 : 0.000336 dxy : 0.000257 f0 : -0.000070 f : -0.000156 f+1 : -0.000069 f-1 : -0.000070 f+2 : 0.000070 f-2 : -0.000014 f+3 : 0.000004 f-3 : -0.000007 12 C s : 0.001586 s : 0.001586 pz : 0.043600 p : 0.045594 px : 0.002404 py : -0.000411 dz2 : -0.000170 d : 0.002246 dxz : 0.000528 dyz : 0.001581 dx2y2 : 0.000141 dxy : 0.000166 f0 : -0.000024 f : 0.000041 f+1 : -0.000033 f-1 : -0.000035 f+2 : 0.000131 f-2 : -0.000005 f+3 : 0.000005 f-3 : 0.000001 13 C s : -0.005643 s : -0.005643 pz : -0.001042 p : -0.008522 px : -0.004526 py : -0.002954 dz2 : 0.000037 d : 0.002606 dxz : 0.002771 dyz : 0.000153 dx2y2 : -0.000280 dxy : -0.000075 f0 : 0.000011 f : 0.000235 f+1 : -0.000005 f-1 : -0.000006 f+2 : 0.000015 f-2 : 0.000219 f+3 : -0.000005 f-3 : 0.000006 14 C s : 0.001690 s : 0.001690 pz : 0.089677 p : 0.086781 px : -0.001152 py : -0.001744 dz2 : -0.000168 d : 0.004766 dxz : 0.001630 dyz : 0.004675 dx2y2 : -0.000383 dxy : -0.000987 f0 : -0.000139 f : 0.000154 f+1 : -0.000082 f-1 : -0.000079 f+2 : 0.000304 f-2 : 0.000153 f+3 : 0.000000 f-3 : -0.000003 15 H s : -0.000873 s : -0.000873 pz : -0.000033 p : -0.000046 px : -0.000019 py : 0.000007 16 H s : -0.002881 s : -0.002881 pz : 0.000234 p : 0.000242 px : 0.000015 py : -0.000007 17 H s : -0.006011 s : -0.006011 pz : 0.000533 p : 0.000568 px : 0.000024 py : 0.000012 18 H s : 0.001171 s : 0.001171 pz : -0.000180 p : -0.000205 px : -0.000027 py : 0.000002 19 H s : -0.002853 s : -0.002853 pz : 0.000232 p : 0.000241 px : 0.000010 py : -0.000001 20 H s : -0.000888 s : -0.000888 pz : -0.000030 p : -0.000041 px : -0.000020 py : 0.000009 21 H s : 0.001103 s : 0.001103 pz : -0.000181 p : -0.000205 px : -0.000025 py : 0.000001 22 H s : -0.006092 s : -0.006092 pz : 0.000540 p : 0.000575 px : 0.000031 py : 0.000004 23 O s : 0.006783 s : 0.006783 pz : 0.213472 p : 0.228225 px : 0.010741 py : 0.004012 dz2 : -0.000028 d : -0.000227 dxz : -0.000018 dyz : -0.000293 dx2y2 : 0.000044 dxy : 0.000068 f0 : -0.000053 f : -0.000132 f+1 : -0.000049 f-1 : -0.000028 f+2 : -0.000006 f-2 : 0.000002 f+3 : 0.000002 f-3 : -0.000001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.213732 0.031161 1 H : 0.214546 0.032016 2 C : -0.140198 0.046340 3 C : -0.070078 0.108704 4 C : -0.070009 0.108779 5 C : -0.078173 0.093178 6 C : -0.091472 0.009433 7 C : -0.087846 0.046546 8 C : -0.079799 0.084693 9 C : -0.078940 -0.008360 10 C : -0.079061 -0.008486 11 C : -0.079806 0.085765 12 C : -0.087520 0.046353 13 C : -0.091691 0.009861 14 C : -0.078172 0.094029 15 H : 0.174026 -0.000396 16 H : 0.168988 -0.000253 17 H : 0.167590 -0.000363 18 H : 0.174027 -0.000239 19 H : 0.169097 -0.000252 20 H : 0.174285 -0.000398 21 H : 0.174235 -0.000236 22 H : 0.167560 -0.000369 23 O : 0.314680 0.222496 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.725708 s : 0.725708 pz : 0.027537 p : 0.060560 px : 0.011063 py : 0.021960 1 H s : 0.724916 s : 0.724916 pz : 0.028220 p : 0.060537 px : 0.011100 py : 0.021218 2 C s : 2.737088 s : 2.737088 pz : 1.007505 p : 2.982230 px : 0.981209 py : 0.993516 dz2 : 0.037476 d : 0.381426 dxz : 0.068097 dyz : 0.072539 dx2y2 : 0.112120 dxy : 0.091194 f0 : 0.003146 f : 0.039455 f+1 : 0.003816 f-1 : 0.004397 f+2 : 0.005097 f-2 : 0.005087 f+3 : 0.011017 f-3 : 0.006895 3 C s : 2.704251 s : 2.704251 pz : 0.785885 p : 2.788886 px : 0.994473 py : 1.008528 dz2 : 0.034530 d : 0.519009 dxz : 0.076789 dyz : 0.075901 dx2y2 : 0.174518 dxy : 0.157272 f0 : 0.004365 f : 0.057931 f+1 : 0.004001 f-1 : 0.004524 f+2 : 0.006607 f-2 : 0.007894 f+3 : 0.020403 f-3 : 0.010138 4 C s : 2.704393 s : 2.704393 pz : 0.786010 p : 2.788957 px : 1.001762 py : 1.001185 dz2 : 0.034534 d : 0.518719 dxz : 0.076379 dyz : 0.075954 dx2y2 : 0.169992 dxy : 0.161860 f0 : 0.004361 f : 0.057940 f+1 : 0.004060 f-1 : 0.004465 f+2 : 0.007281 f-2 : 0.007222 f+3 : 0.020475 f-3 : 0.010076 5 C s : 2.730058 s : 2.730058 pz : 0.858227 p : 2.692531 px : 0.869328 py : 0.964976 dz2 : 0.043723 d : 0.580840 dxz : 0.087124 dyz : 0.072946 dx2y2 : 0.164886 dxy : 0.212160 f0 : 0.005075 f : 0.074744 f+1 : 0.006735 f-1 : 0.005728 f+2 : 0.007612 f-2 : 0.008872 f+3 : 0.025991 f-3 : 0.014730 6 C s : 2.761969 s : 2.761969 pz : 0.874871 p : 2.917450 px : 1.038246 py : 1.004333 dz2 : 0.026246 d : 0.368774 dxz : 0.071719 dyz : 0.014220 dx2y2 : 0.155616 dxy : 0.100973 f0 : 0.003552 f : 0.043279 f+1 : 0.004779 f-1 : 0.003204 f+2 : 0.001851 f-2 : 0.006995 f+3 : 0.013842 f-3 : 0.009056 7 C s : 2.766336 s : 2.766336 pz : 0.833506 p : 2.896029 px : 1.013105 py : 1.049418 dz2 : 0.025504 d : 0.381972 dxz : 0.024252 dyz : 0.061502 dx2y2 : 0.131995 dxy : 0.138720 f0 : 0.003213 f : 0.043509 f+1 : 0.003393 f-1 : 0.004165 f+2 : 0.004461 f-2 : 0.004194 f+3 : 0.015586 f-3 : 0.008497 8 C s : 2.768049 s : 2.768049 pz : 0.810700 p : 2.880997 px : 1.030678 py : 1.039619 dz2 : 0.025850 d : 0.386991 dxz : 0.034682 dyz : 0.053945 dx2y2 : 0.113388 dxy : 0.159127 f0 : 0.003168 f : 0.043762 f+1 : 0.003579 f-1 : 0.003920 f+2 : 0.006776 f-2 : 0.002127 f+3 : 0.015704 f-3 : 0.008489 9 C s : 2.754862 s : 2.754862 pz : 0.870193 p : 2.905917 px : 1.043458 py : 0.992266 dz2 : 0.026095 d : 0.374626 dxz : 0.064350 dyz : 0.013647 dx2y2 : 0.161115 dxy : 0.109419 f0 : 0.003345 f : 0.043534 f+1 : 0.004512 f-1 : 0.003209 f+2 : 0.001554 f-2 : 0.006500 f+3 : 0.015811 f-3 : 0.008603 10 C s : 2.754475 s : 2.754475 pz : 0.870019 p : 2.906213 px : 1.037547 py : 0.998647 dz2 : 0.026106 d : 0.374796 dxz : 0.064086 dyz : 0.014002 dx2y2 : 0.165447 dxy : 0.105154 f0 : 0.003351 f : 0.043578 f+1 : 0.004513 f-1 : 0.003210 f+2 : 0.001635 f-2 : 0.006429 f+3 : 0.015431 f-3 : 0.009009 11 C s : 2.767769 s : 2.767769 pz : 0.810653 p : 2.881269 px : 1.018949 py : 1.051667 dz2 : 0.025849 d : 0.387062 dxz : 0.024722 dyz : 0.063933 dx2y2 : 0.134850 dxy : 0.137708 f0 : 0.003165 f : 0.043707 f+1 : 0.003347 f-1 : 0.004143 f+2 : 0.004670 f-2 : 0.004212 f+3 : 0.015720 f-3 : 0.008450 12 C s : 2.766648 s : 2.766648 pz : 0.833131 p : 2.895383 px : 1.023652 py : 1.038601 dz2 : 0.025509 d : 0.381929 dxz : 0.033749 dyz : 0.051991 dx2y2 : 0.111456 dxy : 0.159224 f0 : 0.003217 f : 0.043560 f+1 : 0.003631 f-1 : 0.003936 f+2 : 0.006501 f-2 : 0.002172 f+3 : 0.015581 f-3 : 0.008523 13 C s : 2.762449 s : 2.762449 pz : 0.875039 p : 2.917474 px : 1.044926 py : 0.997509 dz2 : 0.026254 d : 0.368544 dxz : 0.071212 dyz : 0.014533 dx2y2 : 0.144628 dxy : 0.111918 f0 : 0.003547 f : 0.043224 f+1 : 0.004747 f-1 : 0.003233 f+2 : 0.001624 f-2 : 0.007203 f+3 : 0.014141 f-3 : 0.008729 14 C s : 2.730124 s : 2.730124 pz : 0.857428 p : 2.692012 px : 0.821821 py : 1.012763 dz2 : 0.043743 d : 0.581221 dxz : 0.087081 dyz : 0.073208 dx2y2 : 0.177900 dxy : 0.199288 f0 : 0.005084 f : 0.074815 f+1 : 0.007360 f-1 : 0.005113 f+2 : 0.007744 f-2 : 0.008757 f+3 : 0.024771 f-3 : 0.015986 15 H s : 0.763999 s : 0.763999 pz : 0.012998 p : 0.061975 px : 0.010526 py : 0.038451 16 H s : 0.769793 s : 0.769793 pz : 0.012140 p : 0.061219 px : 0.033662 py : 0.015417 17 H s : 0.771400 s : 0.771400 pz : 0.011684 p : 0.061011 px : 0.029262 py : 0.020064 18 H s : 0.764636 s : 0.764636 pz : 0.012895 p : 0.061337 px : 0.010429 py : 0.038013 19 H s : 0.769646 s : 0.769646 pz : 0.012127 p : 0.061257 px : 0.029161 py : 0.019969 20 H s : 0.763709 s : 0.763709 pz : 0.013006 p : 0.062006 px : 0.010481 py : 0.038519 21 H s : 0.764416 s : 0.764416 pz : 0.012893 p : 0.061349 px : 0.010470 py : 0.037986 22 H s : 0.771462 s : 0.771462 pz : 0.011690 p : 0.060977 px : 0.033723 py : 0.015565 23 O s : 3.335606 s : 3.335606 pz : 1.505391 p : 4.262593 px : 1.221075 py : 1.536128 dz2 : 0.008731 d : 0.082813 dxz : 0.016785 dyz : 0.004709 dx2y2 : 0.021036 dxy : 0.031553 f0 : 0.000389 f : 0.004308 f+1 : 0.000678 f-1 : 0.000188 f+2 : 0.000151 f-2 : 0.000666 f+3 : 0.001177 f-3 : 0.001059 SPIN 0 H s : 0.031702 s : 0.031702 pz : -0.000407 p : -0.000541 px : -0.000013 py : -0.000120 1 H s : 0.032576 s : 0.032576 pz : -0.000426 p : -0.000560 px : -0.000013 py : -0.000121 2 C s : -0.001136 s : -0.001136 pz : 0.017884 p : 0.011462 px : -0.002191 py : -0.004231 dz2 : 0.000579 d : 0.032651 dxz : 0.001134 dyz : 0.030215 dx2y2 : 0.000363 dxy : 0.000360 f0 : 0.001271 f : 0.003363 f+1 : 0.000008 f-1 : 0.000174 f+2 : 0.001623 f-2 : 0.000215 f+3 : 0.000015 f-3 : 0.000059 3 C s : 0.002072 s : 0.002072 pz : 0.095764 p : 0.098168 px : 0.002051 py : 0.000353 dz2 : -0.000426 d : 0.008309 dxz : -0.000265 dyz : 0.009899 dx2y2 : -0.000076 dxy : -0.000823 f0 : -0.000194 f : 0.000155 f+1 : -0.000096 f-1 : -0.000119 f+2 : 0.000803 f-2 : -0.000083 f+3 : -0.000102 f-3 : -0.000055 4 C s : 0.002073 s : 0.002073 pz : 0.095799 p : 0.098204 px : 0.002044 py : 0.000360 dz2 : -0.000425 d : 0.008346 dxz : -0.001582 dyz : 0.011249 dx2y2 : -0.000136 dxy : -0.000759 f0 : -0.000194 f : 0.000156 f+1 : -0.000098 f-1 : -0.000117 f+2 : 0.000555 f-2 : 0.000166 f+3 : -0.000111 f-3 : -0.000045 5 C s : 0.000594 s : 0.000594 pz : 0.074685 p : 0.070074 px : -0.002471 py : -0.002139 dz2 : -0.000093 d : 0.019825 dxz : 0.003582 dyz : 0.015755 dx2y2 : 0.000313 dxy : 0.000267 f0 : 0.000066 f : 0.002684 f+1 : -0.000033 f-1 : -0.000071 f+2 : 0.000946 f-2 : 0.001610 f+3 : 0.000035 f-3 : 0.000132 6 C s : -0.000427 s : -0.000427 pz : 0.000698 p : -0.001205 px : -0.001588 py : -0.000316 dz2 : -0.000003 d : 0.009596 dxz : 0.009508 dyz : 0.000308 dx2y2 : -0.000248 dxy : 0.000031 f0 : 0.000098 f : 0.001470 f+1 : -0.000002 f-1 : -0.000002 f+2 : 0.000081 f-2 : 0.001312 f+3 : -0.000057 f-3 : 0.000039 7 C s : 0.000610 s : 0.000610 pz : 0.038119 p : 0.038102 px : 0.000584 py : -0.000600 dz2 : -0.000159 d : 0.007145 dxz : 0.000956 dyz : 0.006140 dx2y2 : 0.000205 dxy : 0.000003 f0 : -0.000010 f : 0.000689 f+1 : -0.000032 f-1 : -0.000041 f+2 : 0.000661 f-2 : 0.000095 f+3 : 0.000015 f-3 : 0.000001 8 C s : 0.001874 s : 0.001874 pz : 0.080280 p : 0.082979 px : 0.001772 py : 0.000927 dz2 : -0.000363 d : 0.000106 dxz : -0.000254 dyz : 0.001064 dx2y2 : -0.000124 dxy : -0.000217 f0 : -0.000173 f : -0.000267 f+1 : -0.000074 f-1 : -0.000084 f+2 : 0.000219 f-2 : -0.000093 f+3 : -0.000021 f-3 : -0.000040 9 C s : -0.001180 s : -0.001180 pz : -0.022230 p : -0.025882 px : -0.002417 py : -0.001235 dz2 : 0.000130 d : 0.016336 dxz : 0.014312 dyz : 0.001225 dx2y2 : 0.000168 dxy : 0.000501 f0 : 0.000227 f : 0.002366 f+1 : 0.000026 f-1 : 0.000023 f+2 : 0.000153 f-2 : 0.001834 f+3 : 0.000032 f-3 : 0.000071 10 C s : -0.001191 s : -0.001191 pz : -0.022445 p : -0.026117 px : -0.002541 py : -0.001130 dz2 : 0.000133 d : 0.016436 dxz : 0.014946 dyz : 0.000679 dx2y2 : 0.000252 dxy : 0.000426 f0 : 0.000229 f : 0.002385 f+1 : 0.000026 f-1 : 0.000024 f+2 : 0.000147 f-2 : 0.001856 f+3 : 0.000028 f-3 : 0.000077 11 C s : 0.001903 s : 0.001903 pz : 0.081342 p : 0.084095 px : 0.001782 py : 0.000971 dz2 : -0.000368 d : 0.000046 dxz : -0.000493 dyz : 0.001255 dx2y2 : -0.000123 dxy : -0.000226 f0 : -0.000176 f : -0.000279 f+1 : -0.000074 f-1 : -0.000086 f+2 : 0.000255 f-2 : -0.000135 f+3 : -0.000016 f-3 : -0.000046 12 C s : 0.000599 s : 0.000599 pz : 0.037812 p : 0.037762 px : 0.000534 py : -0.000584 dz2 : -0.000158 d : 0.007283 dxz : 0.002082 dyz : 0.005141 dx2y2 : 0.000192 dxy : 0.000025 f0 : -0.000008 f : 0.000709 f+1 : -0.000032 f-1 : -0.000040 f+2 : 0.000797 f-2 : -0.000025 f+3 : 0.000009 f-3 : 0.000008 13 C s : -0.000419 s : -0.000419 pz : 0.001087 p : -0.000811 px : -0.001461 py : -0.000437 dz2 : -0.000003 d : 0.009618 dxz : 0.009071 dyz : 0.000768 dx2y2 : -0.000438 dxy : 0.000221 f0 : 0.000098 f : 0.001473 f+1 : -0.000001 f-1 : -0.000004 f+2 : 0.000069 f-2 : 0.001328 f+3 : -0.000047 f-3 : 0.000029 14 C s : 0.000613 s : 0.000613 pz : 0.075392 p : 0.070814 px : -0.003194 py : -0.001384 dz2 : -0.000094 d : 0.019900 dxz : 0.006794 dyz : 0.012617 dx2y2 : 0.000522 dxy : 0.000061 f0 : 0.000065 f : 0.002701 f+1 : -0.000024 f-1 : -0.000081 f+2 : 0.001778 f-2 : 0.000795 f+3 : 0.000051 f-3 : 0.000116 15 H s : -0.000329 s : -0.000329 pz : -0.000030 p : -0.000068 px : -0.000036 py : -0.000002 16 H s : -0.001123 s : -0.001123 pz : 0.000741 p : 0.000871 px : 0.000125 py : 0.000004 17 H s : -0.002291 s : -0.002291 pz : 0.001588 p : 0.001928 px : 0.000226 py : 0.000113 18 H s : 0.000406 s : 0.000406 pz : -0.000480 p : -0.000646 px : -0.000063 py : -0.000103 19 H s : -0.001113 s : -0.001113 pz : 0.000734 p : 0.000861 px : 0.000095 py : 0.000033 20 H s : -0.000339 s : -0.000339 pz : -0.000023 p : -0.000059 px : -0.000036 py : -0.000000 21 H s : 0.000415 s : 0.000415 pz : -0.000484 p : -0.000652 px : -0.000063 py : -0.000104 22 H s : -0.002324 s : -0.002324 pz : 0.001611 p : 0.001956 px : 0.000285 py : 0.000060 23 O s : 0.004795 s : 0.004795 pz : 0.206982 p : 0.216802 px : 0.006262 py : 0.003558 dz2 : 0.000056 d : 0.000792 dxz : -0.000273 dyz : 0.001431 dx2y2 : -0.000095 dxy : -0.000328 f0 : 0.000149 f : 0.000107 f+1 : -0.000048 f-1 : -0.000020 f+2 : 0.000044 f-2 : -0.000005 f+3 : -0.000005 f-3 : -0.000008 ***************************** * 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 0.7975 1.0000 0.2025 0.9489 0.9470 0.0019 1 H 0.7988 1.0000 0.2012 0.9491 0.9471 0.0020 2 C 6.1632 6.0000 -0.1632 3.8661 3.8646 0.0015 3 C 5.8329 6.0000 0.1671 3.6933 3.6754 0.0179 4 C 5.8460 6.0000 0.1540 3.6872 3.6693 0.0179 5 C 5.6937 6.0000 0.3063 3.8015 3.7909 0.0106 6 C 6.3124 6.0000 -0.3124 3.8806 3.8804 0.0003 7 C 6.0489 6.0000 -0.0489 3.8075 3.8052 0.0024 8 C 6.0691 6.0000 -0.0691 3.8663 3.8566 0.0097 9 C 6.2888 6.0000 -0.2888 3.7924 3.7913 0.0011 10 C 6.2766 6.0000 -0.2766 3.8185 3.8174 0.0011 11 C 6.0744 6.0000 -0.0744 3.8440 3.8341 0.0100 12 C 6.0432 6.0000 -0.0432 3.8208 3.8185 0.0023 13 C 6.3322 6.0000 -0.3322 3.8510 3.8507 0.0003 14 C 5.6765 6.0000 0.3235 3.7567 3.7459 0.0108 15 H 0.8400 1.0000 0.1600 0.9711 0.9711 0.0000 16 H 0.8273 1.0000 0.1727 0.9487 0.9487 0.0000 17 H 0.8365 1.0000 0.1635 0.9548 0.9547 0.0000 18 H 0.8290 1.0000 0.1710 0.9565 0.9565 0.0000 19 H 0.8317 1.0000 0.1683 0.9511 0.9511 0.0000 20 H 0.8343 1.0000 0.1657 0.9679 0.9679 0.0000 21 H 0.8294 1.0000 0.1706 0.9569 0.9569 0.0000 22 H 0.8315 1.0000 0.1685 0.9519 0.9519 0.0000 23 O 8.0860 8.0000 -0.0860 2.4499 2.3998 0.0501 Mayer bond orders larger than 0.1 B( 0-H , 2-C ) : 0.8603 B( 1-H , 2-C ) : 0.8555 B( 2-C , 3-C ) : 1.0472 B( 2-C , 4-C ) : 1.0130 B( 3-C , 5-C ) : 1.2577 B( 3-C , 9-C ) : 1.1687 B( 4-C , 10-C ) : 1.1977 B( 4-C , 14-C ) : 1.2562 B( 5-C , 6-C ) : 1.2679 B( 5-C , 23-O ) : 1.1075 B( 6-C , 7-C ) : 1.4059 B( 6-C , 15-H ) : 1.0226 B( 7-C , 8-C ) : 1.2573 B( 7-C , 16-H ) : 0.9645 B( 8-C , 9-C ) : 1.4045 B( 8-C , 17-H ) : 0.9803 B( 9-C , 18-H ) : 1.0145 B( 10-C , 11-C ) : 1.4011 B( 10-C , 21-H ) : 1.0103 B( 11-C , 12-C ) : 1.2554 B( 11-C , 22-H ) : 0.9711 B( 12-C , 13-C ) : 1.4035 B( 12-C , 19-H ) : 0.9747 B( 13-C , 14-C ) : 1.2368 B( 13-C , 20-H ) : 1.0261 B( 14-C , 23-O ) : 1.0997 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 17 sec Total time .... 137.637 sec Sum of individual times .... 136.152 sec ( 98.9%) Fock matrix formation .... 131.783 sec ( 95.7%) Split-RI-J .... 11.971 sec ( 9.1% of F) Chain of spheres X .... 101.536 sec ( 77.0% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 7.519 sec ( 5.7% of F) Basis function eval. .... 1.021 sec ( 13.6% of XC) Density eval. .... 2.171 sec ( 28.9% of XC) XC-Functional eval. .... 0.108 sec ( 1.4% of XC) XC-Potential eval. .... 3.804 sec ( 50.6% of XC) Diagonalization .... 1.532 sec ( 1.1%) Density matrix formation .... 0.097 sec ( 0.1%) Population analysis .... 0.114 sec ( 0.1%) Initial guess .... 0.456 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.823 sec ( 0.6%) Grid generation .... 1.347 sec ( 1.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.378917488076 ------------------------- -------------------- ************************************************************ * 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 ... 24 Basis set dimensions ... 494 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 : -0.000223707 -0.001925556 -0.000380716 2 H : -0.000227007 -0.001907134 0.000447798 3 C : 0.000742415 0.007471902 -0.000194165 4 C : 0.010264777 -0.005195088 0.000069342 5 C : -0.011033666 -0.003072216 0.000038603 6 C : 0.040656913 -0.011568927 -0.000084656 7 C : 0.010443723 -0.017030818 -0.000024982 8 C : 0.003938049 0.004986169 -0.000045965 9 C : -0.002068571 -0.003435629 0.000007720 10 C : 0.002171096 -0.005247071 0.000015035 11 C : -0.003169967 -0.004603239 0.000010692 12 C : 0.001412051 -0.003536839 0.000003536 13 C : -0.002941810 0.005748771 -0.000053694 14 C : -0.013380877 -0.014587159 -0.000066257 15 C : -0.042426716 -0.003987333 -0.000333280 16 H : 0.000557210 -0.000015757 -0.000006520 17 H : 0.001310349 -0.001176224 0.000006672 18 H : 0.000087384 -0.000227397 0.000000870 19 H : 0.001138262 -0.000643114 -0.000003054 20 H : -0.001408912 -0.000726120 -0.000002540 21 H : -0.000476326 -0.000012907 -0.000009100 22 H : -0.001346984 -0.000301790 -0.000011600 23 H : -0.000187818 -0.000010034 -0.000003081 24 O : 0.006513446 0.061075253 0.000563687 Difference to translation invariance: : 0.0003433153 0.0000717434 -0.0000556560 Norm of the cartesian gradient ... 0.0931692805 RMS gradient ... 0.0109801050 MAX gradient ... 0.0610752533 ------- TIMINGS ------- Total SCF gradient time ... 18.824 sec One electron gradient .... 0.216 sec ( 1.1%) Prescreening matrices .... 0.203 sec ( 1.1%) RI-J Coulomb gradient .... 1.652 sec ( 8.8%) COSX gradient .... 10.054 sec ( 53.4%) XC gradient .... 4.172 sec ( 22.2%) CPCM gradient .... 1.390 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.022 sec ( 0.1%) Potential .... 1.368 sec ( 7.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 133 Current Energy .... -575.378917488 Eh Current gradient norm .... 0.093169280 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 .... 0.966799551 Lowest eigenvalues of augmented Hessian: -0.030668157 0.014519866 0.017814803 0.020180585 0.021017193 Length of the computed step .... 0.264311215 The final length of the internal step .... 0.264311215 Converting the step to cartesian space: Initial RMS(Int)= 0.0229186890 Transforming coordinates: Iter 0: RMS(Cart)= 0.1116507606 RMS(Int)= 0.5452953598 Iter 1: RMS(Cart)= 0.0034509149 RMS(Int)= 0.5448220743 Iter 2: RMS(Cart)= 0.0001401060 RMS(Int)= 0.0000349576 Iter 3: RMS(Cart)= 0.0000091850 RMS(Int)= 0.0000036507 Iter 4: RMS(Cart)= 0.0000003473 RMS(Int)= 0.0000001194 Iter 5: RMS(Cart)= 0.0000000304 RMS(Int)= 0.0000000109 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0101311415 0.0001000000 NO MAX gradient 0.0716176731 0.0003000000 NO RMS step 0.0229186890 0.0020000000 NO MAX step 0.1620265579 0.0040000000 NO ........................................................ Max(Bonds) 0.0857 Max(Angles) 2.93 Max(Dihed) 0.75 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 2,H 1) 1.1053 0.001555 -0.0022 1.1031 2. B(C 2,H 0) 1.1048 0.001551 -0.0022 1.1026 3. B(C 3,C 2) 1.4711 0.005545 -0.0052 1.4659 4. B(C 4,C 2) 1.4722 0.005550 -0.0052 1.4670 5. B(C 5,C 3) 1.4149 0.010782 -0.0097 1.4052 6. B(C 6,C 5) 1.3936 0.009691 -0.0082 1.3854 7. B(C 7,C 6) 1.3731 0.002908 -0.0023 1.3709 8. B(C 8,C 7) 1.4043 0.000711 -0.0004 1.4039 9. B(C 9,C 8) 1.3729 -0.003543 0.0029 1.3758 10. B(C 9,C 3) 1.3945 0.005446 -0.0044 1.3901 11. B(C 10,C 4) 1.3936 0.005585 -0.0045 1.3891 12. B(C 11,C 10) 1.3731 -0.003551 0.0030 1.3761 13. B(C 12,C 11) 1.4043 0.000594 -0.0003 1.4040 14. B(C 13,C 12) 1.3729 0.002984 -0.0023 1.3706 15. B(C 14,C 4) 1.4149 0.010732 -0.0097 1.4052 16. B(C 14,C 13) 1.3946 0.009890 -0.0084 1.3862 17. B(H 15,C 6) 1.0841 0.000088 -0.0001 1.0840 18. B(H 16,C 7) 1.0832 0.000719 -0.0010 1.0823 19. B(H 17,C 8) 1.0831 0.000161 -0.0002 1.0829 20. B(H 18,C 9) 1.0841 0.000478 -0.0006 1.0835 21. B(H 19,C 12) 1.0831 0.000724 -0.0010 1.0822 22. B(H 20,C 13) 1.0841 -0.000120 0.0002 1.0842 23. B(H 21,C 10) 1.0841 0.000485 -0.0006 1.0835 24. B(H 22,C 11) 1.0832 0.000221 -0.0003 1.0829 25. B(O 23,C 14) 1.4710 0.071618 -0.0857 1.3853 26. B(O 23,C 5) 1.4722 0.070838 -0.0851 1.3870 27. A(H 1,C 2,C 4) 108.81 -0.005778 0.65 109.47 28. A(H 0,C 2,C 3) 109.00 -0.005869 0.67 109.67 29. A(H 0,C 2,H 1) 100.69 0.001047 0.69 101.37 30. A(H 0,C 2,C 4) 108.95 -0.005901 0.67 109.62 31. A(H 1,C 2,C 3) 108.87 -0.005752 0.65 109.53 32. A(C 3,C 2,C 4) 118.97 0.019302 -2.77 116.20 33. A(C 5,C 3,C 9) 119.52 0.007030 -0.97 118.55 34. A(C 2,C 3,C 9) 120.02 -0.010316 1.27 121.29 35. A(C 2,C 3,C 5) 120.46 0.003286 -0.30 120.16 36. A(C 2,C 4,C 14) 120.56 0.003207 -0.29 120.27 37. A(C 2,C 4,C 10) 119.98 -0.010286 1.27 121.25 38. A(C 10,C 4,C 14) 119.46 0.007079 -0.98 118.48 39. A(C 6,C 5,O 23) 119.98 0.022616 -2.91 117.07 40. A(C 3,C 5,O 23) 120.56 -0.006883 0.95 121.51 41. A(C 3,C 5,C 6) 119.46 -0.015733 1.96 121.42 42. A(C 7,C 6,H 15) 120.34 -0.004878 0.66 121.00 43. A(C 5,C 6,H 15) 119.38 -0.003891 0.52 119.90 44. A(C 5,C 6,C 7) 120.27 0.008769 -1.18 119.10 45. A(C 8,C 7,H 16) 119.64 -0.001374 0.19 119.83 46. A(C 6,C 7,H 16) 120.08 0.001698 -0.27 119.82 47. A(C 6,C 7,C 8) 120.28 -0.000325 0.08 120.36 48. A(C 9,C 8,H 17) 120.09 0.000266 -0.08 120.02 49. A(C 7,C 8,H 17) 119.70 0.000354 -0.09 119.61 50. A(C 7,C 8,C 9) 120.21 -0.000621 0.17 120.38 51. A(C 8,C 9,H 18) 120.42 -0.001703 0.21 120.64 52. A(C 3,C 9,H 18) 119.32 0.000824 -0.16 119.16 53. A(C 3,C 9,C 8) 120.26 0.000880 -0.05 120.20 54. A(C 11,C 10,H 21) 120.34 -0.001782 0.23 120.56 55. A(C 4,C 10,H 21) 119.39 0.000830 -0.16 119.23 56. A(C 4,C 10,C 11) 120.28 0.000952 -0.06 120.21 57. A(C 12,C 11,H 22) 119.64 0.000367 -0.09 119.55 58. A(C 10,C 11,H 22) 120.08 0.000301 -0.08 120.00 59. A(C 10,C 11,C 12) 120.28 -0.000668 0.17 120.46 60. A(C 11,C 12,H 19) 119.70 -0.001394 0.19 119.89 61. A(C 11,C 12,C 13) 120.21 -0.000327 0.08 120.29 62. A(C 13,C 12,H 19) 120.09 0.001721 -0.27 119.82 63. A(C 12,C 13,C 14) 120.25 0.008885 -1.19 119.06 64. A(C 14,C 13,H 20) 119.32 -0.003882 0.52 119.84 65. A(C 12,C 13,H 20) 120.42 -0.005004 0.68 121.10 66. A(C 4,C 14,C 13) 119.52 -0.015921 1.98 121.51 67. A(C 13,C 14,O 23) 120.02 0.022832 -2.93 117.09 68. A(C 4,C 14,O 23) 120.46 -0.006911 0.95 121.41 69. A(C 5,O 23,C 14) 118.97 -0.012001 1.47 120.44 70. D(C 9,C 3,C 2,H 0) -53.78 0.002219 -0.75 -54.52 71. D(C 9,C 3,C 2,H 1) 55.19 -0.002151 0.69 55.87 72. D(C 9,C 3,C 2,C 4) -179.45 0.000123 -0.04 -179.49 73. D(C 5,C 3,C 2,H 1) -124.78 -0.002191 0.70 -124.08 74. D(C 5,C 3,C 2,H 0) 126.25 0.002179 -0.73 125.52 75. D(C 5,C 3,C 2,C 4) 0.58 0.000084 -0.03 0.56 76. D(C 14,C 4,C 2,H 0) -126.28 -0.002176 0.72 -125.56 77. D(C 14,C 4,C 2,C 3) -0.59 -0.000076 0.02 -0.57 78. D(C 10,C 4,C 2,H 0) 53.75 -0.002214 0.74 54.48 79. D(C 14,C 4,C 2,H 1) 124.81 0.002198 -0.71 124.09 80. D(C 10,C 4,C 2,C 3) 179.44 -0.000113 0.03 179.48 81. D(C 10,C 4,C 2,H 1) -55.16 0.002160 -0.70 -55.86 82. D(C 6,C 5,C 3,C 9) 0.01 0.000040 -0.02 -0.01 83. D(C 6,C 5,C 3,C 2) 179.98 0.000075 -0.04 179.94 84. D(O 23,C 5,C 3,C 2) 0.01 0.000075 -0.01 -0.01 85. D(O 23,C 5,C 3,C 9) -179.96 0.000040 0.00 -179.96 86. D(H 15,C 6,C 5,O 23) -0.05 -0.000018 -0.01 -0.07 87. D(H 15,C 6,C 5,C 3) 179.97 -0.000010 0.01 179.98 88. D(C 7,C 6,C 5,O 23) 179.97 -0.000034 -0.01 179.96 89. D(C 7,C 6,C 5,C 3) -0.01 -0.000026 0.02 0.01 90. D(H 16,C 7,C 6,H 15) 0.02 -0.000006 -0.00 0.02 91. D(H 16,C 7,C 6,C 5) 180.00 0.000010 -0.01 179.99 92. D(C 8,C 7,C 6,H 15) -179.98 -0.000016 0.00 -179.98 93. D(C 8,C 7,C 6,C 5) -0.00 -0.000000 -0.00 -0.00 94. D(H 17,C 8,C 7,H 16) 0.03 -0.000008 0.00 0.03 95. D(H 17,C 8,C 7,C 6) -179.97 0.000002 0.00 -179.97 96. D(C 9,C 8,C 7,H 16) -180.00 0.000003 -0.00 -180.00 97. D(C 9,C 8,C 7,C 6) 0.00 0.000013 -0.01 -0.00 98. D(H 18,C 9,C 3,C 2) 0.04 -0.000039 0.02 0.05 99. D(C 8,C 9,C 3,C 5) -0.01 -0.000029 0.02 0.01 100. D(C 8,C 9,C 3,C 2) -179.98 -0.000068 0.03 -179.95 101. D(H 18,C 9,C 8,H 17) -0.04 -0.000016 0.01 -0.03 102. D(H 18,C 9,C 8,C 7) 179.99 -0.000027 0.01 180.00 103. D(C 3,C 9,C 8,H 17) 179.98 0.000012 -0.01 179.97 104. D(C 3,C 9,C 8,C 7) 0.00 0.000001 -0.00 0.00 105. D(H 18,C 9,C 3,C 5) -179.99 -0.000001 0.00 -179.99 106. D(H 21,C 10,C 4,C 14) 179.97 -0.000001 -0.00 179.97 107. D(H 21,C 10,C 4,C 2) -0.06 0.000036 -0.02 -0.07 108. D(C 11,C 10,C 4,C 14) 0.00 0.000022 -0.01 -0.01 109. D(C 11,C 10,C 4,C 2) 179.97 0.000058 -0.02 179.95 110. D(H 22,C 11,C 10,H 21) -0.01 0.000016 -0.01 -0.01 111. D(H 22,C 11,C 10,C 4) 179.97 -0.000006 0.00 179.97 112. D(C 12,C 11,C 10,H 21) -179.99 0.000021 -0.01 -180.00 113. D(C 12,C 11,C 10,C 4) -0.02 -0.000001 0.00 -0.01 114. D(H 19,C 12,C 11,H 22) -0.03 0.000010 -0.00 -0.03 115. D(H 19,C 12,C 11,C 10) 179.95 0.000006 -0.00 179.95 116. D(C 13,C 12,C 11,H 22) -179.97 -0.000006 0.00 -179.97 117. D(C 13,C 12,C 11,C 10) 0.01 -0.000010 0.00 0.01 118. D(H 20,C 13,C 12,H 19) 0.02 0.000012 -0.00 0.02 119. D(H 20,C 13,C 12,C 11) 179.96 0.000026 -0.01 179.95 120. D(C 14,C 13,C 12,H 19) -179.93 -0.000013 0.01 -179.92 121. D(C 14,C 13,C 12,C 11) 0.01 0.000001 0.00 0.01 122. D(O 23,C 14,C 13,H 20) 0.07 0.000037 -0.01 0.06 123. D(C 4,C 14,C 13,H 20) -179.97 -0.000000 -0.00 -179.98 124. D(C 4,C 14,C 13,C 12) -0.02 0.000024 -0.01 -0.03 125. D(O 23,C 14,C 4,C 10) 179.97 -0.000060 0.02 179.99 126. D(O 23,C 14,C 4,C 2) 0.00 -0.000092 0.03 0.04 127. D(O 23,C 14,C 13,C 12) -179.98 0.000061 -0.02 -180.00 128. D(C 13,C 14,C 4,C 10) 0.02 -0.000035 0.02 0.03 129. D(C 13,C 14,C 4,C 2) -179.95 -0.000068 0.03 -179.92 130. D(C 5,O 23,C 14,C 4) 0.58 -0.000023 -0.04 0.55 131. D(C 14,O 23,C 5,C 6) 179.43 0.000042 0.05 179.49 132. D(C 14,O 23,C 5,C 3) -0.59 0.000032 0.03 -0.56 133. D(C 5,O 23,C 14,C 13) -179.46 -0.000064 -0.03 -179.49 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.057766 -0.635724 -0.817101 H -0.058331 -0.607978 0.888978 C 0.007911 0.073742 0.024345 C 1.319285 0.728597 0.016230 C -1.159357 0.962093 0.011784 C 1.408005 2.131024 0.009201 C 2.633518 2.777262 0.002677 C 3.781975 2.028694 0.002853 C 3.714829 0.626423 0.009626 C 2.495943 -0.011605 0.016243 C -2.451967 0.453464 0.007057 C -3.531620 1.306571 -0.003648 C -3.339466 2.697348 -0.009599 C -2.072508 3.220064 -0.005056 C -0.987925 2.356836 0.005231 H 2.673187 3.860533 -0.002919 H 4.745528 2.521489 -0.002324 H 4.629682 0.046964 0.010135 H 2.439060 -1.093556 0.021476 H -4.195039 3.359937 -0.018876 H -1.908865 4.291862 -0.010306 H -2.598062 -0.620102 0.011580 H -4.537901 0.906439 -0.007841 O 0.273623 2.929254 0.009593 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.109161 -1.201344 -1.544096 1 H 1.0000 0 1.008 -0.110229 -1.148913 1.679926 2 C 6.0000 0 12.011 0.014950 0.139351 0.046006 3 C 6.0000 0 12.011 2.493087 1.376848 0.030669 4 C 6.0000 0 12.011 -2.190867 1.818092 0.022269 5 C 6.0000 0 12.011 2.660743 4.027052 0.017387 6 C 6.0000 0 12.011 4.976628 5.248265 0.005059 7 C 6.0000 0 12.011 7.146898 3.833676 0.005392 8 C 6.0000 0 12.011 7.020010 1.183768 0.018191 9 C 6.0000 0 12.011 4.716649 -0.021931 0.030694 10 C 6.0000 0 12.011 -4.633546 0.856923 0.013336 11 C 6.0000 0 12.011 -6.673795 2.469062 -0.006894 12 C 6.0000 0 12.011 -6.310677 5.097250 -0.018139 13 C 6.0000 0 12.011 -3.916473 6.085039 -0.009555 14 C 6.0000 0 12.011 -1.866908 4.453775 0.009886 15 H 1.0000 0 1.008 5.051592 7.295349 -0.005516 16 H 1.0000 0 1.008 8.967748 4.764923 -0.004392 17 H 1.0000 0 1.008 8.748831 0.088750 0.019153 18 H 1.0000 0 1.008 4.609155 -2.066522 0.040583 19 H 1.0000 0 1.008 -7.927474 6.349361 -0.035670 20 H 1.0000 0 1.008 -3.607233 8.110444 -0.019476 21 H 1.0000 0 1.008 -4.909625 -1.171822 0.021883 22 H 1.0000 0 1.008 -8.575390 1.712922 -0.014817 23 O 8.0000 0 15.999 0.517072 5.535488 0.018128 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.706304665783 0.00000000 0.00000000 C 1 2 0 1.102581214769 39.33057856 0.00000000 C 3 1 2 1.465810969989 109.66572499 115.70607216 C 3 1 2 1.466915232469 109.61751808 244.37991675 C 4 3 1 1.405248556055 120.15667496 125.51963735 C 6 4 3 1.385478215845 121.42415007 179.94067193 C 7 6 4 1.370878414189 119.09956965 0.00000000 C 8 7 6 1.403894180207 120.35465835 0.00000000 C 9 8 7 1.375793223386 120.37208805 0.00000000 C 5 3 1 1.389088395350 121.24834084 54.48618430 C 11 5 3 1.376065822832 120.20679410 179.94669645 C 12 11 5 1.404001381402 120.44914596 0.00000000 C 13 12 11 1.370559787216 120.28477141 0.00000000 C 14 13 12 1.386213510856 119.06419460 0.00000000 H 7 6 4 1.084010897596 119.90161306 179.98495066 H 8 7 6 1.082269405561 119.81634983 179.99271458 H 9 8 7 1.082925669422 119.60809099 180.02724527 H 10 9 8 1.083458042366 120.64020420 179.99950139 H 13 12 11 1.082180231556 119.89011904 179.94732681 H 14 13 12 1.084231628603 121.09908442 179.95354902 H 11 5 3 1.083470428062 119.22712920 359.92762517 H 12 11 5 1.082923789323 120.00162765 179.96733352 O 15 14 13 1.385346284853 117.07819957 180.00428515 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.224448519362 0.00000000 0.00000000 C 1 2 0 2.083576536320 39.33057856 0.00000000 C 3 1 2 2.769981297378 109.66572499 115.70607216 C 3 1 2 2.772068051043 109.61751808 244.37991675 C 4 3 1 2.655534921032 120.15667496 125.51963735 C 6 4 3 2.618174392461 121.42415007 179.94067193 C 7 6 4 2.590584765722 119.09956965 0.00000000 C 8 7 6 2.652975521598 120.35465835 0.00000000 C 9 8 7 2.599872409105 120.37208805 0.00000000 C 5 3 1 2.624996643020 121.24834084 54.48618430 C 11 5 3 2.600387547402 120.20679410 179.94669645 C 12 11 5 2.653178102497 120.44914596 0.00000000 C 13 12 11 2.589982648004 120.28477141 0.00000000 C 14 13 12 2.619563898659 119.06419460 0.00000000 H 7 6 4 2.048483722643 119.90161306 179.98495066 H 8 7 6 2.045192779632 119.81634983 179.99271458 H 9 8 7 2.046432938602 119.60809099 180.02724527 H 10 9 8 2.047438977666 120.64020420 179.99950139 H 13 12 11 2.045024265184 119.89011904 179.94732681 H 14 13 12 2.048900843794 121.09908442 179.95354902 H 11 5 3 2.047462383239 119.22712920 359.92762517 H 12 11 5 2.046429385729 120.00162765 179.96733352 O 15 14 13 2.617925079017 117.07819957 180.00428515 ************************************************************ * 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 ... 5.882e-06 Time for diagonalization ... 0.040 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.024 sec Total time needed ... 0.065 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 31184 ( 0.0 sec) # of grid points (after weights+screening) ... 28293 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28293 Total number of batches ... 451 Average number of points per batch ... 62 Average number of grid points per atom ... 1179 Average number of shells per batch ... 117.57 (60.60%) Average number of basis functions per batch ... 306.33 (62.01%) Average number of large shells per batch ... 87.88 (74.75%) Average number of large basis fcns per batch ... 222.16 (72.52%) Maximum spatial batch extension ... 15.90, 25.61, 18.17 au Average spatial batch extension ... 0.44, 0.52, 0.48 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) ... 11320 ( 0.0 sec) # of grid points (after weights+screening) ... 10402 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10402 Total number of batches ... 175 Average number of points per batch ... 59 Average number of grid points per atom ... 433 Average number of shells per batch ... 127.70 (65.82%) Average number of basis functions per batch ... 338.30 (68.48%) Average number of large shells per batch ... 98.04 (76.78%) Average number of large basis fcns per batch ... 251.61 (74.37%) Maximum spatial batch extension ... 13.69, 13.10, 14.03 au Average spatial batch extension ... 0.58, 0.66, 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) ... 14268 ( 0.0 sec) # of grid points (after weights+screening) ... 13082 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13082 Total number of batches ... 216 Average number of points per batch ... 60 Average number of grid points per atom ... 545 Average number of shells per batch ... 124.89 (64.38%) Average number of basis functions per batch ... 327.89 (66.38%) Average number of large shells per batch ... 94.89 (75.98%) Average number of large basis fcns per batch ... 241.96 (73.79%) Maximum spatial batch extension ... 13.69, 14.29, 14.85 au Average spatial batch extension ... 0.54, 0.56, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 27186 ( 0.0 sec) # of grid points (after weights+screening) ... 24736 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24736 Total number of batches ... 396 Average number of points per batch ... 62 Average number of grid points per atom ... 1031 Average number of shells per batch ... 119.25 (61.47%) Average number of basis functions per batch ... 311.92 (63.14%) Average number of large shells per batch ... 89.12 (74.73%) Average number of large basis fcns per batch ... 225.90 (72.42%) Maximum spatial batch extension ... 15.54, 25.31, 19.52 au Average spatial batch extension ... 0.47, 0.51, 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 = 0.440 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 725 GEPOL Volume ... 1467.6589 GEPOL Surface-area ... 767.4921 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -575.3880996064 0.000000000000 0.01500244 0.00020627 0.0130972 0.019514081 1 -575.3908650517 -0.002765445315 0.00989546 0.00014296 0.0116955 0.017422617 2 -575.3948190530 -0.003954001293 0.01006357 0.00015526 0.0095811 0.014108750 3 -575.3996426892 -0.004823636190 0.00785580 0.00017548 0.0057324 0.008507625 4 -575.4024346913 -0.002792002111 0.00262126 0.00003887 0.0006605 0.000548806 5 -575.4024544152 -0.000019723895 0.01667902 0.00020552 0.0005591 0.000473289 6 -575.4024591334 -0.000004718221 0.00125623 0.00001927 0.0003820 0.000372016 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 7 -575.40246667 -0.0000075396 0.000174 0.000174 0.008004 0.000099 *** Restarting incremental Fock matrix formation *** 8 -575.40246667 0.0000000002 0.000160 0.001504 0.002901 0.000040 9 -575.40246577 0.0000009061 0.000230 0.000585 0.000787 0.000011 10 -575.40246748 -0.0000017132 0.000047 0.000242 0.001404 0.000018 11 -575.40246745 0.0000000320 0.000056 0.000199 0.000313 0.000005 12 -575.40246759 -0.0000001381 0.000020 0.000221 0.000397 0.000005 13 -575.40246757 0.0000000180 0.000036 0.000044 0.000192 0.000002 14 -575.40246760 -0.0000000350 0.000005 0.000081 0.000135 0.000002 15 -575.40246761 -0.0000000067 0.000008 0.000008 0.000050 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 120908 ( 0.0 sec) # of grid points (after weights+screening) ... 107896 ( 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 ... 107896 Total number of batches ... 1697 Average number of points per batch ... 63 Average number of grid points per atom ... 4496 Average number of shells per batch ... 106.13 (54.71%) Average number of basis functions per batch ... 273.22 (55.31%) Average number of large shells per batch ... 77.47 (73.00%) Average number of large basis fcns per batch ... 192.18 (70.34%) Maximum spatial batch extension ... 16.31, 21.73, 15.85 au Average spatial batch extension ... 0.31, 0.34, 0.33 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001085685 Integrated number of electrons ... 94.999883571 Previous integrated no of electrons ... 95.013692095 Old exchange energy = -9.167137692 Eh New exchange energy = -9.167096558 Eh Exchange energy change after final integration = 0.000041134 Eh Total energy after final integration = -575.401340787 Eh Final COS-X integration done in = 10.044 sec Total Energy : -575.40134079 Eh -15657.46649 eV Last Energy change ... 4.2114e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0547e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthylium.gbw) **** **** DENSITY FILE WAS UPDATED (Xthylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthylium.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 : 0.755835 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.005835 Total SCF time: 0 days 0 hours 1 min 50 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.401340786562 ------------------------- -------------------- ************************************************************ * 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 ... 24 Basis set dimensions ... 494 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 : -0.000189157 -0.001598769 0.000256630 2 H : -0.000193246 -0.001595699 -0.000164959 3 C : 0.000798491 0.007853662 -0.000264818 4 C : 0.000162620 0.001090280 0.000070606 5 C : -0.000139278 0.001600646 0.000100924 6 C : 0.022969806 -0.008797931 -0.000120908 7 C : -0.003115383 -0.009318891 -0.000005656 8 C : 0.000767036 0.002857291 -0.000019689 9 C : -0.001906786 -0.003433239 0.000010649 10 C : 0.002359309 -0.003333493 0.000025839 11 C : -0.002617709 -0.002835231 0.000019301 12 C : 0.001207582 -0.003559768 0.000003189 13 C : -0.000325976 0.003055174 -0.000022887 14 C : 0.001399076 -0.009530360 0.000001703 15 C : -0.024468598 -0.004580816 -0.000297770 16 H : 0.001202127 0.000481519 -0.000013960 17 H : 0.000079478 -0.000401481 0.000001253 18 H : -0.000008606 -0.000015975 0.000006807 19 H : 0.000312708 -0.000065599 0.000000186 20 H : -0.000010065 -0.000150176 -0.000004722 21 H : -0.000911336 0.000804465 -0.000015990 22 H : -0.000353324 0.000155276 -0.000007255 23 H : -0.000004286 0.000128314 -0.000006956 24 O : 0.003407326 0.031253223 0.000392067 Difference to translation invariance: : 0.0004218087 0.0000624224 -0.0000564161 Norm of the cartesian gradient ... 0.0505675192 RMS gradient ... 0.0059594393 MAX gradient ... 0.0312532234 ------- TIMINGS ------- Total SCF gradient time ... 18.479 sec One electron gradient .... 0.215 sec ( 1.2%) Prescreening matrices .... 0.208 sec ( 1.1%) RI-J Coulomb gradient .... 1.657 sec ( 9.0%) COSX gradient .... 10.085 sec ( 54.6%) XC gradient .... 4.341 sec ( 23.5%) CPCM gradient .... 1.385 sec ( 7.5%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.368 sec ( 7.4%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 133 Current Energy .... -575.401340787 Eh Current gradient norm .... 0.050567519 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 .... 0.979977914 Lowest eigenvalues of augmented Hessian: -0.010156674 0.014520796 0.017815207 0.020180582 0.021017203 Length of the computed step .... 0.203174194 The final length of the internal step .... 0.203174194 Converting the step to cartesian space: Initial RMS(Int)= 0.0176174369 Transforming coordinates: Iter 0: RMS(Cart)= 0.0848317083 RMS(Int)= 1.5409094805 Iter 1: RMS(Cart)= 0.0025306246 RMS(Int)= 0.7704842820 Iter 2: RMS(Cart)= 0.0000869013 RMS(Int)= 0.0000227770 Iter 3: RMS(Cart)= 0.0000043875 RMS(Int)= 0.0000017843 Iter 4: RMS(Cart)= 0.0000001218 RMS(Int)= 0.0000000594 Iter 5: RMS(Cart)= 0.0000000094 RMS(Int)= 0.0000000049 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0224232985 0.0000050000 NO RMS gradient 0.0043835865 0.0001000000 NO MAX gradient 0.0311365730 0.0003000000 NO RMS step 0.0176174369 0.0020000000 NO MAX step 0.1242929229 0.0040000000 NO ........................................................ Max(Bonds) 0.0658 Max(Angles) 2.20 Max(Dihed) 0.76 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 2,H 1) 1.1031 0.000871 -0.0022 1.1009 2. B(C 2,H 0) 1.1026 0.000847 -0.0021 1.1005 3. B(C 3,C 2) 1.4658 -0.002971 0.0064 1.4722 4. B(C 4,C 2) 1.4669 -0.002816 0.0061 1.4730 5. B(C 5,C 3) 1.4052 0.001864 -0.0030 1.4023 6. B(C 6,C 5) 1.3855 -0.003525 0.0049 1.3904 7. B(C 7,C 6) 1.3709 0.000826 -0.0011 1.3697 8. B(C 8,C 7) 1.4039 0.001165 -0.0017 1.4022 9. B(C 9,C 8) 1.3758 -0.003642 0.0048 1.3806 10. B(C 9,C 3) 1.3901 0.002590 -0.0037 1.3864 11. B(C 10,C 4) 1.3891 0.002352 -0.0034 1.3857 12. B(C 11,C 10) 1.3761 -0.003560 0.0047 1.3808 13. B(C 12,C 11) 1.4040 0.001240 -0.0018 1.4022 14. B(C 13,C 12) 1.3706 0.001011 -0.0014 1.3692 15. B(C 14,C 4) 1.4053 0.001661 -0.0026 1.4026 16. B(C 14,C 13) 1.3862 -0.003343 0.0046 1.3908 17. B(H 15,C 6) 1.0840 0.000576 -0.0014 1.0827 18. B(H 16,C 7) 1.0823 -0.000104 0.0003 1.0825 19. B(H 17,C 8) 1.0829 -0.000039 0.0001 1.0830 20. B(H 18,C 9) 1.0835 -0.000001 0.0000 1.0835 21. B(H 19,C 12) 1.0822 -0.000097 0.0002 1.0824 22. B(H 20,C 13) 1.0842 0.000598 -0.0014 1.0828 23. B(H 21,C 10) 1.0835 -0.000048 0.0001 1.0836 24. B(H 22,C 11) 1.0829 0.000001 -0.0000 1.0829 25. B(O 23,C 14) 1.3853 0.031137 -0.0658 1.3196 26. B(O 23,C 5) 1.3871 0.030742 -0.0652 1.3219 27. A(H 1,C 2,C 4) 109.46 -0.002195 0.37 109.83 28. A(H 0,C 2,C 3) 109.67 -0.002232 0.38 110.04 29. A(H 0,C 2,H 1) 101.36 -0.000145 0.89 102.25 30. A(H 0,C 2,C 4) 109.62 -0.002254 0.38 110.00 31. A(H 1,C 2,C 3) 109.52 -0.002173 0.36 109.88 32. A(C 3,C 2,C 4) 116.19 0.007865 -1.94 114.24 33. A(C 5,C 3,C 9) 118.55 0.004033 -0.96 117.59 34. A(C 2,C 3,C 9) 121.29 -0.006494 1.39 122.68 35. A(C 2,C 3,C 5) 120.16 0.002461 -0.43 119.72 36. A(C 2,C 4,C 14) 120.27 0.002634 -0.48 119.79 37. A(C 2,C 4,C 10) 121.25 -0.006793 1.46 122.71 38. A(C 10,C 4,C 14) 118.48 0.004158 -0.98 117.50 39. A(C 6,C 5,O 23) 117.06 0.007115 -1.61 115.46 40. A(C 3,C 5,O 23) 121.51 -0.001460 0.31 121.82 41. A(C 3,C 5,C 6) 121.42 -0.005655 1.30 122.72 42. A(C 7,C 6,H 15) 121.00 -0.002858 0.68 121.68 43. A(C 5,C 6,H 15) 119.90 -0.000584 0.09 119.99 44. A(C 5,C 6,C 7) 119.10 0.003442 -0.78 118.32 45. A(C 8,C 7,H 16) 119.83 -0.000570 0.14 119.97 46. A(C 6,C 7,H 16) 119.82 0.000016 -0.01 119.80 47. A(C 6,C 7,C 8) 120.35 0.000554 -0.12 120.23 48. A(C 9,C 8,H 17) 120.02 0.000773 -0.18 119.84 49. A(C 7,C 8,H 17) 119.61 0.000629 -0.15 119.46 50. A(C 7,C 8,C 9) 120.37 -0.001402 0.33 120.70 51. A(C 8,C 9,H 18) 120.64 0.000127 -0.02 120.62 52. A(C 3,C 9,H 18) 119.16 0.000846 -0.21 118.95 53. A(C 3,C 9,C 8) 120.20 -0.000972 0.23 120.43 54. A(C 11,C 10,H 21) 120.57 0.000119 -0.02 120.54 55. A(C 4,C 10,H 21) 119.23 0.000806 -0.20 119.03 56. A(C 4,C 10,C 11) 120.21 -0.000925 0.22 120.43 57. A(C 12,C 11,H 22) 119.55 0.000697 -0.16 119.39 58. A(C 10,C 11,H 22) 120.00 0.000748 -0.17 119.83 59. A(C 10,C 11,C 12) 120.45 -0.001445 0.34 120.79 60. A(C 11,C 12,H 19) 119.89 -0.000492 0.12 120.01 61. A(C 11,C 12,C 13) 120.28 0.000494 -0.11 120.17 62. A(C 13,C 12,H 19) 119.83 -0.000002 -0.01 119.82 63. A(C 12,C 13,C 14) 119.06 0.003406 -0.77 118.29 64. A(C 14,C 13,H 20) 119.84 -0.000581 0.10 119.93 65. A(C 12,C 13,H 20) 121.10 -0.002825 0.68 121.78 66. A(C 4,C 14,C 13) 121.51 -0.005689 1.31 122.82 67. A(C 13,C 14,O 23) 117.08 0.007339 -1.66 115.42 68. A(C 4,C 14,O 23) 121.41 -0.001651 0.35 121.76 69. A(C 5,O 23,C 14) 120.46 -0.009850 2.20 122.66 70. D(C 9,C 3,C 2,H 0) -54.53 0.001241 -0.76 -55.29 71. D(C 9,C 3,C 2,H 1) 55.88 -0.001186 0.65 56.52 72. D(C 9,C 3,C 2,C 4) -179.49 0.000070 -0.07 -179.56 73. D(C 5,C 3,C 2,H 1) -124.08 -0.001212 0.68 -123.40 74. D(C 5,C 3,C 2,H 0) 125.52 0.001215 -0.73 124.79 75. D(C 5,C 3,C 2,C 4) 0.56 0.000044 -0.04 0.52 76. D(C 14,C 4,C 2,H 0) -125.56 -0.001216 0.71 -124.85 77. D(C 14,C 4,C 2,C 3) -0.57 -0.000037 0.02 -0.55 78. D(C 10,C 4,C 2,H 0) 54.49 -0.001245 0.76 55.25 79. D(C 14,C 4,C 2,H 1) 124.09 0.001225 -0.70 123.39 80. D(C 10,C 4,C 2,C 3) 179.47 -0.000067 0.07 179.54 81. D(C 10,C 4,C 2,H 1) -55.86 0.001195 -0.65 -56.52 82. D(C 6,C 5,C 3,C 9) -0.01 0.000030 -0.04 -0.06 83. D(C 6,C 5,C 3,C 2) 179.94 0.000051 -0.08 179.86 84. D(O 23,C 5,C 3,C 2) -0.01 0.000061 -0.09 -0.10 85. D(O 23,C 5,C 3,C 9) -179.96 0.000040 -0.06 -180.02 86. D(H 15,C 6,C 5,O 23) -0.07 -0.000021 0.03 -0.04 87. D(H 15,C 6,C 5,C 3) 179.98 -0.000008 0.01 180.00 88. D(C 7,C 6,C 5,O 23) 179.96 -0.000031 0.04 180.00 89. D(C 7,C 6,C 5,C 3) 0.01 -0.000018 0.02 0.04 90. D(H 16,C 7,C 6,H 15) 0.02 -0.000007 0.01 0.03 91. D(H 16,C 7,C 6,C 5) 179.99 0.000004 -0.00 179.99 92. D(C 8,C 7,C 6,H 15) -179.98 -0.000015 0.02 -179.96 93. D(C 8,C 7,C 6,C 5) -0.00 -0.000003 0.01 0.00 94. D(H 17,C 8,C 7,H 16) 0.03 -0.000004 0.00 0.03 95. D(H 17,C 8,C 7,C 6) -179.97 0.000004 -0.01 -179.98 96. D(C 9,C 8,C 7,H 16) -180.00 0.000003 -0.01 -180.01 97. D(C 9,C 8,C 7,C 6) -0.00 0.000010 -0.01 -0.02 98. D(H 18,C 9,C 3,C 2) 0.05 -0.000026 0.04 0.09 99. D(C 8,C 9,C 3,C 5) 0.01 -0.000022 0.03 0.04 100. D(C 8,C 9,C 3,C 2) -179.95 -0.000048 0.07 -179.88 101. D(H 18,C 9,C 8,H 17) -0.03 -0.000013 0.02 -0.01 102. D(H 18,C 9,C 8,C 7) 180.00 -0.000019 0.03 180.03 103. D(C 3,C 9,C 8,H 17) 179.97 0.000009 -0.01 179.96 104. D(C 3,C 9,C 8,C 7) 0.00 0.000003 -0.01 -0.00 105. D(H 18,C 9,C 3,C 5) -179.99 -0.000001 0.00 -179.99 106. D(H 21,C 10,C 4,C 14) 179.97 -0.000004 0.01 179.98 107. D(H 21,C 10,C 4,C 2) -0.07 0.000024 -0.03 -0.11 108. D(C 11,C 10,C 4,C 14) -0.01 0.000015 -0.02 -0.03 109. D(C 11,C 10,C 4,C 2) 179.95 0.000044 -0.06 179.88 110. D(H 22,C 11,C 10,H 21) -0.01 0.000012 -0.02 -0.03 111. D(H 22,C 11,C 10,C 4) 179.97 -0.000007 0.01 179.98 112. D(C 12,C 11,C 10,H 21) -179.99 0.000014 -0.02 -180.01 113. D(C 12,C 11,C 10,C 4) -0.01 -0.000006 0.01 -0.00 114. D(H 19,C 12,C 11,H 22) -0.03 0.000008 -0.01 -0.05 115. D(H 19,C 12,C 11,C 10) 179.95 0.000006 -0.01 179.93 116. D(C 13,C 12,C 11,H 22) -179.97 -0.000002 -0.00 -179.97 117. D(C 13,C 12,C 11,C 10) 0.01 -0.000004 -0.00 0.01 118. D(H 20,C 13,C 12,H 19) 0.02 0.000011 -0.02 0.00 119. D(H 20,C 13,C 12,C 11) 179.95 0.000021 -0.03 179.93 120. D(C 14,C 13,C 12,H 19) -179.92 -0.000006 0.01 -179.92 121. D(C 14,C 13,C 12,C 11) 0.01 0.000004 -0.01 0.01 122. D(O 23,C 14,C 13,H 20) 0.06 0.000032 -0.05 0.01 123. D(C 4,C 14,C 13,H 20) -179.98 -0.000006 0.02 -179.96 124. D(C 4,C 14,C 13,C 12) -0.03 0.000009 -0.00 -0.03 125. D(O 23,C 14,C 4,C 10) 179.99 -0.000055 0.08 180.08 126. D(O 23,C 14,C 4,C 2) 0.04 -0.000078 0.13 0.17 127. D(O 23,C 14,C 13,C 12) -180.00 0.000048 -0.07 -180.07 128. D(C 13,C 14,C 4,C 10) 0.03 -0.000018 0.01 0.04 129. D(C 13,C 14,C 4,C 2) -179.92 -0.000042 0.06 -179.87 130. D(C 5,O 23,C 14,C 4) 0.55 0.000038 -0.22 0.33 131. D(C 14,O 23,C 5,C 6) 179.49 -0.000013 0.18 179.67 132. D(C 14,O 23,C 5,C 3) -0.56 -0.000029 0.20 -0.37 133. D(C 5,O 23,C 14,C 13) -179.49 -0.000002 -0.15 -179.64 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.063704 -0.703584 -0.821100 H -0.064170 -0.675303 0.892227 C 0.000972 -0.001658 0.023969 C 1.306085 0.679157 0.015421 C -1.155727 0.910075 0.011110 C 1.358954 2.080430 0.007633 C 2.556218 2.787326 0.002079 C 3.728937 2.079519 0.003570 C 3.707426 0.677541 0.010504 C 2.509611 -0.008955 0.016296 C -2.465607 0.458039 0.007132 C -3.514977 1.355414 -0.002650 C -3.277458 2.737283 -0.008723 C -1.994328 3.215030 -0.005220 C -0.949161 2.297392 0.004299 H 2.545494 3.869915 -0.003874 H 4.674945 2.605733 -0.000835 H 4.642101 0.130445 0.011930 H 2.494446 -1.092299 0.022062 H -4.109510 3.429549 -0.017451 H -1.781145 4.276646 -0.010903 H -2.653595 -0.609106 0.011965 H -4.534922 0.991513 -0.006024 O 0.262852 2.819529 0.005923 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.120383 -1.329581 -1.551655 1 H 1.0000 0 1.008 -0.121263 -1.276138 1.686065 2 C 6.0000 0 12.011 0.001837 -0.003134 0.045294 3 C 6.0000 0 12.011 2.468143 1.283420 0.029142 4 C 6.0000 0 12.011 -2.184007 1.719793 0.020994 5 C 6.0000 0 12.011 2.568052 3.931443 0.014425 6 C 6.0000 0 12.011 4.830551 5.267283 0.003928 7 C 6.0000 0 12.011 7.046670 3.929721 0.006747 8 C 6.0000 0 12.011 7.006020 1.280366 0.019850 9 C 6.0000 0 12.011 4.742477 -0.016923 0.030795 10 C 6.0000 0 12.011 -4.659321 0.865569 0.013478 11 C 6.0000 0 12.011 -6.642344 2.561362 -0.005009 12 C 6.0000 0 12.011 -6.193497 5.172715 -0.016483 13 C 6.0000 0 12.011 -3.768733 6.075526 -0.009865 14 C 6.0000 0 12.011 -1.793654 4.341442 0.008125 15 H 1.0000 0 1.008 4.810287 7.313079 -0.007321 16 H 1.0000 0 1.008 8.834365 4.924121 -0.001579 17 H 1.0000 0 1.008 8.772299 0.246506 0.022544 18 H 1.0000 0 1.008 4.713821 -2.064147 0.041691 19 H 1.0000 0 1.008 -7.765848 6.480908 -0.032977 20 H 1.0000 0 1.008 -3.365876 8.081690 -0.020603 21 H 1.0000 0 1.008 -5.014568 -1.151043 0.022610 22 H 1.0000 0 1.008 -8.569760 1.873688 -0.011383 23 O 8.0000 0 15.999 0.496719 5.328138 0.011192 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.713561081408 0.00000000 0.00000000 C 1 2 0 1.100465297350 38.89242470 0.00000000 C 3 1 2 1.472040293235 110.03837830 116.70816721 C 3 1 2 1.472880252539 109.99727450 243.36880983 C 4 3 1 1.402291993552 119.71068168 124.78528264 C 6 4 3 1.390385763867 122.72009159 179.86616712 C 7 6 4 1.369768287435 118.32718413 0.03689284 C 8 7 6 1.402160297436 120.23441181 0.00000000 C 9 8 7 1.380605618428 120.69774099 0.00000000 C 5 3 1 1.385690224311 122.71484371 55.25041805 C 11 5 3 1.380780735743 120.42536927 179.88528755 C 12 11 5 1.402145795011 120.78360041 0.00000000 C 13 12 11 1.369188689769 120.17348781 0.00000000 C 14 13 12 1.390871316623 118.29596432 0.00000000 H 7 6 4 1.082657767106 119.99189468 179.99956342 H 8 7 6 1.082520362909 119.80100116 179.98920257 H 9 8 7 1.083019784746 119.46276803 180.01949148 H 10 9 8 1.083465641794 120.62068086 180.02526488 H 13 12 11 1.082413614536 120.00848873 179.93445020 H 14 13 12 1.082824060593 121.77480104 179.92776564 H 11 5 3 1.083587411305 119.02886303 359.89465211 H 12 11 5 1.082923103204 119.82923140 179.97935033 O 15 14 13 1.319699149334 115.41086074 179.93640278 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.238161157606 0.00000000 0.00000000 C 1 2 0 2.079578031875 38.89242470 0.00000000 C 3 1 2 2.781753012312 110.03837830 116.70816721 C 3 1 2 2.783340305360 109.99727450 243.36880983 C 4 3 1 2.649947827604 119.71068168 124.78528264 C 6 4 3 2.627448314211 122.72009159 179.86616712 C 7 6 4 2.588486930182 118.32718413 0.03689284 C 8 7 6 2.649698958011 120.23441181 0.00000000 C 9 8 7 2.608966517781 120.69774099 0.00000000 C 5 3 1 2.618575030399 122.71484371 55.25041805 C 11 5 3 2.609297441548 120.42536927 179.88528755 C 12 11 5 2.649671552400 120.78360041 0.00000000 C 13 12 11 2.587391649326 120.17348781 0.00000000 C 14 13 12 2.628365875945 118.29596432 0.00000000 H 7 6 4 2.045926676593 119.99189468 179.99956342 H 8 7 6 2.045667020291 119.80100116 179.98920257 H 9 8 7 2.046610790789 119.46276803 180.01949148 H 10 9 8 2.047453338504 120.62068086 180.02526488 H 13 12 11 2.045465295101 120.00848873 179.93445020 H 14 13 12 2.046240925742 121.77480104 179.92776564 H 11 5 3 2.047683449531 119.02886303 359.89465211 H 12 11 5 2.046428089152 119.82923140 179.97935033 O 15 14 13 2.493869971410 115.41086074 179.93640278 ************************************************************ * 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 ... 5.915e-06 Time for diagonalization ... 0.039 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.026 sec Total time needed ... 0.066 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 31184 ( 0.0 sec) # of grid points (after weights+screening) ... 28264 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28264 Total number of batches ... 451 Average number of points per batch ... 62 Average number of grid points per atom ... 1178 Average number of shells per batch ... 119.57 (61.63%) Average number of basis functions per batch ... 313.71 (63.50%) Average number of large shells per batch ... 89.21 (74.61%) Average number of large basis fcns per batch ... 226.59 (72.23%) Maximum spatial batch extension ... 15.87, 22.36, 19.29 au Average spatial batch extension ... 0.47, 0.49, 0.50 au Time for grid setup = 0.137 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) ... 11320 ( 0.0 sec) # of grid points (after weights+screening) ... 10398 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10398 Total number of batches ... 174 Average number of points per batch ... 59 Average number of grid points per atom ... 433 Average number of shells per batch ... 126.87 (65.40%) Average number of basis functions per batch ... 335.57 (67.93%) Average number of large shells per batch ... 96.91 (76.39%) Average number of large basis fcns per batch ... 248.83 (74.15%) Maximum spatial batch extension ... 11.38, 16.14, 14.03 au Average spatial batch extension ... 0.56, 0.70, 0.66 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 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) ... 14268 ( 0.0 sec) # of grid points (after weights+screening) ... 13078 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13078 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 545 Average number of shells per batch ... 124.29 (64.06%) Average number of basis functions per batch ... 325.71 (65.93%) Average number of large shells per batch ... 94.50 (76.03%) Average number of large basis fcns per batch ... 241.21 (74.06%) Maximum spatial batch extension ... 13.65, 18.32, 14.85 au Average spatial batch extension ... 0.57, 0.57, 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 ... 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) ... 27186 ( 0.0 sec) # of grid points (after weights+screening) ... 24727 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24727 Total number of batches ... 395 Average number of points per batch ... 62 Average number of grid points per atom ... 1030 Average number of shells per batch ... 119.12 (61.40%) Average number of basis functions per batch ... 311.86 (63.13%) Average number of large shells per batch ... 89.14 (74.83%) Average number of large basis fcns per batch ... 225.69 (72.37%) Maximum spatial batch extension ... 15.52, 21.17, 19.33 au Average spatial batch extension ... 0.51, 0.52, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.456 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 720 GEPOL Volume ... 1460.8400 GEPOL Surface-area ... 765.1384 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -575.3955289934 0.000000000000 0.01286451 0.00017206 0.0105198 0.016741488 1 -575.3975133407 -0.001984347359 0.00847608 0.00011221 0.0095804 0.014933762 2 -575.4003168026 -0.002803461921 0.00751491 0.00011664 0.0073719 0.012121017 3 -575.4037655385 -0.003448735832 0.00734456 0.00015086 0.0045211 0.007308610 4 -575.4057643113 -0.001998772783 0.00290785 0.00004205 0.0007500 0.000646012 5 -575.4057876748 -0.000023363532 0.01289587 0.00017277 0.0003556 0.000327735 6 -575.4057891685 -0.000001493664 0.00095263 0.00001814 0.0003386 0.000291043 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 7 -575.40579374 -0.0000045748 0.000114 0.000114 0.005256 0.000068 *** Restarting incremental Fock matrix formation *** 8 -575.40579371 0.0000000359 0.000081 0.001321 0.001386 0.000020 9 -575.40579326 0.0000004449 0.000122 0.000442 0.000454 0.000006 10 -575.40579393 -0.0000006679 0.000020 0.000136 0.000659 0.000009 11 -575.40579394 -0.0000000100 0.000024 0.000112 0.000113 0.000002 12 -575.40579395 -0.0000000125 0.000007 0.000049 0.000165 0.000002 13 -575.40579394 0.0000000172 0.000008 0.000029 0.000068 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 120908 ( 0.0 sec) # of grid points (after weights+screening) ... 107870 ( 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 ... 107870 Total number of batches ... 1699 Average number of points per batch ... 63 Average number of grid points per atom ... 4495 Average number of shells per batch ... 105.06 (54.15%) Average number of basis functions per batch ... 270.37 (54.73%) Average number of large shells per batch ... 76.64 (72.95%) Average number of large basis fcns per batch ... 189.92 (70.24%) Maximum spatial batch extension ... 16.05, 17.47, 13.18 au Average spatial batch extension ... 0.31, 0.34, 0.33 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.000985755 Integrated number of electrons ... 94.999827759 Previous integrated no of electrons ... 95.013348608 Old exchange energy = -9.176693969 Eh New exchange energy = -9.176652032 Eh Exchange energy change after final integration = 0.000041937 Eh Total energy after final integration = -575.404766261 Eh Final COS-X integration done in = 10.178 sec Total Energy : -575.40476626 Eh -15657.55970 eV Last Energy change ... -1.7294e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2768e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthylium.gbw) **** **** DENSITY FILE WAS UPDATED (Xthylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthylium.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 : 0.756970 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006970 Total SCF time: 0 days 0 hours 1 min 41 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.404766260907 ------------------------- -------------------- ************************************************************ * 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 ... 24 Basis set dimensions ... 494 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 : -0.000144459 -0.001308880 0.000665159 2 H : -0.000179410 -0.001298740 -0.000554811 3 C : 0.000432012 0.004095787 -0.000145696 4 C : -0.003819301 0.003087175 0.000037215 5 C : 0.004198880 0.002871353 0.000005380 6 C : -0.011036160 0.004427760 -0.000127598 7 C : -0.007438949 -0.000113919 0.000000480 8 C : -0.000628221 0.000641829 0.000006345 9 C : -0.000771365 -0.002011741 0.000010853 10 C : 0.002284101 -0.001163889 -0.000015512 11 C : -0.001969845 -0.000684101 -0.000000461 12 C : 0.000416530 -0.001929386 0.000005724 13 C : 0.000709316 0.000518502 -0.000003555 14 C : 0.007139776 -0.001361520 0.000001445 15 C : 0.012080657 0.002551934 -0.000008350 16 H : 0.001480743 0.000046574 -0.000013360 17 H : -0.000149264 0.000212417 -0.000014853 18 H : 0.000113040 0.000211568 0.000007667 19 H : -0.000494902 0.000114026 0.000002455 20 H : 0.000359386 0.000349416 -0.000022364 21 H : -0.001261156 0.000412474 -0.000011872 22 H : 0.000506077 0.000057350 0.000002498 23 H : -0.000034494 0.000369212 -0.000007257 24 O : -0.001161150 -0.010023974 0.000129924 Difference to translation invariance: : 0.0006318418 0.0000712281 -0.0000505450 Norm of the cartesian gradient ... 0.0245174405 RMS gradient ... 0.0028894081 MAX gradient ... 0.0120806570 ------- TIMINGS ------- Total SCF gradient time ... 18.699 sec One electron gradient .... 0.218 sec ( 1.2%) Prescreening matrices .... 0.214 sec ( 1.1%) RI-J Coulomb gradient .... 1.720 sec ( 9.2%) COSX gradient .... 10.279 sec ( 55.0%) XC gradient .... 4.296 sec ( 23.0%) CPCM gradient .... 1.362 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.344 sec ( 7.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 133 Current Energy .... -575.404766261 Eh Current gradient norm .... 0.024517441 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 .... 0.998219257 Lowest eigenvalues of augmented Hessian: -0.001631067 0.014519416 0.017814924 0.020180582 0.021017274 Length of the computed step .... 0.059758019 The final length of the internal step .... 0.059758019 Converting the step to cartesian space: Initial RMS(Int)= 0.0051816774 Transforming coordinates: Iter 0: RMS(Cart)= 0.0233061372 RMS(Int)= 0.5448108741 Iter 1: RMS(Cart)= 0.0000989182 RMS(Int)= 0.0000373423 Iter 2: RMS(Cart)= 0.0000005829 RMS(Int)= 0.0000002180 Iter 3: RMS(Cart)= 0.0000000060 RMS(Int)= 0.0000000041 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0034254743 0.0000050000 NO RMS gradient 0.0024485032 0.0001000000 NO MAX gradient 0.0169059411 0.0003000000 NO RMS step 0.0051816774 0.0020000000 NO MAX step 0.0382945153 0.0040000000 NO ........................................................ Max(Bonds) 0.0203 Max(Angles) 0.62 Max(Dihed) 0.13 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 2,H 1) 1.1009 0.000370 -0.0002 1.1006 2. B(C 2,H 0) 1.1005 0.000337 -0.0002 1.1003 3. B(C 3,C 2) 1.4720 -0.004732 0.0030 1.4750 4. B(C 4,C 2) 1.4729 -0.004566 0.0029 1.4758 5. B(C 5,C 3) 1.4023 -0.002187 0.0016 1.4039 6. B(C 6,C 5) 1.3904 -0.005500 0.0027 1.3931 7. B(C 7,C 6) 1.3698 -0.000008 0.0001 1.3699 8. B(C 8,C 7) 1.4022 0.001232 -0.0006 1.4015 9. B(C 9,C 8) 1.3806 -0.001404 0.0002 1.3809 10. B(C 9,C 3) 1.3864 0.001071 -0.0003 1.3860 11. B(C 10,C 4) 1.3857 0.000691 -0.0001 1.3856 12. B(C 11,C 10) 1.3808 -0.001329 0.0002 1.3810 13. B(C 12,C 11) 1.4021 0.001200 -0.0006 1.4015 14. B(C 13,C 12) 1.3692 0.000028 0.0001 1.3693 15. B(C 14,C 4) 1.4026 -0.002346 0.0017 1.4043 16. B(C 14,C 13) 1.3909 -0.005286 0.0026 1.3935 17. B(H 15,C 6) 1.0827 0.000070 0.0001 1.0827 18. B(H 16,C 7) 1.0825 -0.000032 -0.0000 1.0825 19. B(H 17,C 8) 1.0830 -0.000050 0.0000 1.0831 20. B(H 18,C 9) 1.0835 -0.000144 0.0001 1.0836 21. B(H 19,C 12) 1.0824 -0.000054 0.0000 1.0824 22. B(H 20,C 13) 1.0828 0.000107 0.0000 1.0829 23. B(H 21,C 10) 1.0836 -0.000097 0.0001 1.0837 24. B(H 22,C 11) 1.0829 -0.000046 0.0000 1.0830 25. B(O 23,C 14) 1.3197 -0.016906 0.0203 1.3400 26. B(O 23,C 5) 1.3220 -0.016467 0.0199 1.3419 27. A(H 1,C 2,C 4) 109.83 0.001549 -0.20 109.62 28. A(H 0,C 2,C 3) 110.04 0.001609 -0.21 109.83 29. A(H 0,C 2,H 1) 102.23 -0.001454 0.19 102.42 30. A(H 0,C 2,C 4) 110.00 0.001599 -0.21 109.79 31. A(H 1,C 2,C 3) 109.88 0.001624 -0.22 109.66 32. A(C 3,C 2,C 4) 114.20 -0.004525 0.62 114.82 33. A(C 5,C 3,C 9) 117.60 0.000997 -0.01 117.59 34. A(C 2,C 3,C 9) 122.69 -0.000094 -0.12 122.57 35. A(C 2,C 3,C 5) 119.71 -0.000902 0.13 119.84 36. A(C 2,C 4,C 14) 119.78 -0.000522 0.10 119.88 37. A(C 2,C 4,C 10) 122.71 -0.000576 -0.08 122.63 38. A(C 10,C 4,C 14) 117.51 0.001098 -0.02 117.49 39. A(C 6,C 5,O 23) 115.45 -0.004520 0.55 116.00 40. A(C 3,C 5,O 23) 121.83 0.003471 -0.37 121.46 41. A(C 3,C 5,C 6) 122.72 0.001049 -0.18 122.54 42. A(C 7,C 6,H 15) 121.68 -0.001196 0.07 121.75 43. A(C 5,C 6,H 15) 119.99 0.001697 -0.19 119.80 44. A(C 5,C 6,C 7) 118.33 -0.000501 0.12 118.45 45. A(C 8,C 7,H 16) 119.96 -0.000027 -0.01 119.96 46. A(C 6,C 7,H 16) 119.80 -0.000731 0.08 119.88 47. A(C 6,C 7,C 8) 120.23 0.000758 -0.07 120.17 48. A(C 9,C 8,H 17) 119.84 0.000778 -0.05 119.79 49. A(C 7,C 8,H 17) 119.46 0.000165 0.01 119.48 50. A(C 7,C 8,C 9) 120.70 -0.000943 0.04 120.74 51. A(C 8,C 9,H 18) 120.62 0.001172 -0.11 120.51 52. A(C 3,C 9,H 18) 118.96 0.000187 0.01 118.97 53. A(C 3,C 9,C 8) 120.42 -0.001359 0.09 120.51 54. A(C 11,C 10,H 21) 120.55 0.001178 -0.11 120.44 55. A(C 4,C 10,H 21) 119.03 0.000144 0.02 119.05 56. A(C 4,C 10,C 11) 120.43 -0.001322 0.09 120.52 57. A(C 12,C 11,H 22) 119.39 0.000178 0.01 119.40 58. A(C 10,C 11,H 22) 119.83 0.000771 -0.05 119.78 59. A(C 10,C 11,C 12) 120.78 -0.000949 0.04 120.82 60. A(C 11,C 12,H 19) 120.01 0.000056 -0.02 119.99 61. A(C 11,C 12,C 13) 120.17 0.000713 -0.06 120.11 62. A(C 13,C 12,H 19) 119.82 -0.000769 0.08 119.90 63. A(C 12,C 13,C 14) 118.30 -0.000552 0.12 118.42 64. A(C 14,C 13,H 20) 119.93 0.001691 -0.19 119.74 65. A(C 12,C 13,H 20) 121.77 -0.001139 0.07 121.84 66. A(C 4,C 14,C 13) 122.81 0.001011 -0.17 122.64 67. A(C 13,C 14,O 23) 115.41 -0.004200 0.52 115.93 68. A(C 4,C 14,O 23) 121.77 0.003189 -0.35 121.43 69. A(C 5,O 23,C 14) 122.70 -0.000711 -0.12 122.58 70. D(C 9,C 3,C 2,H 0) -55.29 0.000022 -0.05 -55.35 71. D(C 9,C 3,C 2,H 1) 56.53 0.000024 -0.06 56.47 72. D(C 9,C 3,C 2,C 4) -179.56 0.000007 -0.06 -179.62 73. D(C 5,C 3,C 2,H 1) -123.39 0.000016 -0.03 -123.42 74. D(C 5,C 3,C 2,H 0) 124.79 0.000014 -0.03 124.76 75. D(C 5,C 3,C 2,C 4) 0.52 -0.000001 -0.03 0.49 76. D(C 14,C 4,C 2,H 0) -124.84 -0.000032 0.04 -124.80 77. D(C 14,C 4,C 2,C 3) -0.56 -0.000010 0.04 -0.51 78. D(C 10,C 4,C 2,H 0) 55.25 -0.000033 0.05 55.30 79. D(C 14,C 4,C 2,H 1) 123.39 0.000015 0.04 123.43 80. D(C 10,C 4,C 2,C 3) 179.54 -0.000011 0.05 179.59 81. D(C 10,C 4,C 2,H 1) -56.52 0.000014 0.05 -56.47 82. D(C 6,C 5,C 3,C 9) -0.06 -0.000003 -0.00 -0.06 83. D(C 6,C 5,C 3,C 2) 179.87 0.000004 -0.03 179.84 84. D(O 23,C 5,C 3,C 2) -0.09 0.000020 -0.06 -0.15 85. D(O 23,C 5,C 3,C 9) 179.98 0.000013 -0.03 179.96 86. D(H 15,C 6,C 5,O 23) -0.04 -0.000012 0.03 -0.01 87. D(H 15,C 6,C 5,C 3) 180.00 0.000000 -0.00 180.00 88. D(C 7,C 6,C 5,O 23) 180.00 -0.000009 0.03 180.02 89. D(C 7,C 6,C 5,C 3) 0.04 0.000003 -0.00 0.04 90. D(H 16,C 7,C 6,H 15) 0.03 -0.000004 0.01 0.03 91. D(H 16,C 7,C 6,C 5) 179.99 -0.000006 0.01 180.00 92. D(C 8,C 7,C 6,H 15) -179.96 -0.000001 0.00 -179.96 93. D(C 8,C 7,C 6,C 5) 0.00 -0.000003 0.00 0.01 94. D(H 17,C 8,C 7,H 16) 0.03 0.000005 -0.00 0.03 95. D(H 17,C 8,C 7,C 6) -179.98 0.000002 -0.00 -179.98 96. D(C 9,C 8,C 7,H 16) 179.99 0.000005 -0.01 179.99 97. D(C 9,C 8,C 7,C 6) -0.02 0.000002 -0.01 -0.02 98. D(H 18,C 9,C 3,C 2) 0.09 -0.000003 0.02 0.11 99. D(C 8,C 9,C 3,C 5) 0.04 0.000001 -0.00 0.04 100. D(C 8,C 9,C 3,C 2) -179.88 -0.000005 0.03 -179.85 101. D(H 18,C 9,C 8,H 17) -0.01 -0.000003 0.01 -0.01 102. D(H 18,C 9,C 8,C 7) -179.97 -0.000003 0.01 -179.96 103. D(C 3,C 9,C 8,H 17) 179.96 -0.000001 -0.00 179.96 104. D(C 3,C 9,C 8,C 7) -0.00 -0.000001 0.00 -0.00 105. D(H 18,C 9,C 3,C 5) -179.99 0.000003 -0.01 -180.00 106. D(H 21,C 10,C 4,C 14) 179.98 0.000002 -0.00 179.98 107. D(H 21,C 10,C 4,C 2) -0.11 0.000001 -0.01 -0.12 108. D(C 11,C 10,C 4,C 14) -0.03 0.000011 -0.02 -0.05 109. D(C 11,C 10,C 4,C 2) 179.89 0.000010 -0.03 179.86 110. D(H 22,C 11,C 10,H 21) -0.03 0.000001 -0.00 -0.04 111. D(H 22,C 11,C 10,C 4) 179.98 -0.000008 0.01 179.99 112. D(C 12,C 11,C 10,H 21) 179.99 0.000004 -0.01 179.98 113. D(C 12,C 11,C 10,C 4) -0.00 -0.000005 0.01 0.00 114. D(H 19,C 12,C 11,H 22) -0.05 -0.000003 0.00 -0.04 115. D(H 19,C 12,C 11,C 10) 179.93 -0.000006 0.01 179.94 116. D(C 13,C 12,C 11,H 22) -179.97 -0.000000 0.00 -179.97 117. D(C 13,C 12,C 11,C 10) 0.01 -0.000003 0.01 0.02 118. D(H 20,C 13,C 12,H 19) 0.00 0.000006 -0.01 -0.01 119. D(H 20,C 13,C 12,C 11) 179.93 0.000003 -0.01 179.92 120. D(C 14,C 13,C 12,H 19) -179.92 0.000008 -0.01 -179.93 121. D(C 14,C 13,C 12,C 11) 0.01 0.000006 -0.01 -0.00 122. D(O 23,C 14,C 13,H 20) 0.01 -0.000007 -0.00 0.01 123. D(C 4,C 14,C 13,H 20) -179.96 0.000004 -0.01 -179.96 124. D(C 4,C 14,C 13,C 12) -0.03 0.000000 -0.01 -0.04 125. D(O 23,C 14,C 4,C 10) -179.92 0.000006 0.02 -179.91 126. D(O 23,C 14,C 4,C 2) 0.16 0.000006 0.03 0.19 127. D(O 23,C 14,C 13,C 12) 179.94 -0.000011 -0.00 179.93 128. D(C 13,C 14,C 4,C 10) 0.04 -0.000007 0.02 0.06 129. D(C 13,C 14,C 4,C 2) -179.87 -0.000007 0.03 -179.84 130. D(C 5,O 23,C 14,C 4) 0.33 0.000046 -0.11 0.21 131. D(C 14,O 23,C 5,C 6) 179.68 -0.000047 0.10 179.78 132. D(C 14,O 23,C 5,C 3) -0.36 -0.000060 0.13 -0.23 133. D(C 5,O 23,C 14,C 13) -179.64 0.000057 -0.12 -179.76 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.062000 -0.687903 -0.823552 H -0.062403 -0.660160 0.891739 C 0.002343 0.012239 0.022769 C 1.313595 0.687737 0.014556 C -1.161699 0.919334 0.010250 C 1.376914 2.090192 0.006661 C 2.583859 2.785843 0.001988 C 3.750702 2.068199 0.004503 C 3.715867 0.667135 0.011502 C 2.511824 -0.008884 0.016435 C -2.468261 0.458214 0.007250 C -3.525443 1.346719 -0.001626 C -3.300806 2.730117 -0.007884 C -2.021502 3.218311 -0.005639 C -0.964973 2.309786 0.002981 H 2.580827 3.868552 -0.004103 H 4.701741 2.585231 0.000909 H 4.645202 0.110953 0.013721 H 2.489106 -1.092224 0.022413 H -4.139416 3.414444 -0.015750 H -1.815682 4.281426 -0.011622 H -2.649135 -0.610229 0.012392 H -4.541939 0.973169 -0.004030 O 0.265018 2.841429 0.003478 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.117163 -1.299947 -1.556287 1 H 1.0000 0 1.008 -0.117925 -1.247522 1.685142 2 C 6.0000 0 12.011 0.004428 0.023128 0.043027 3 C 6.0000 0 12.011 2.482335 1.299635 0.027507 4 C 6.0000 0 12.011 -2.195292 1.737289 0.019369 5 C 6.0000 0 12.011 2.601991 3.949891 0.012588 6 C 6.0000 0 12.011 4.882787 5.264479 0.003756 7 C 6.0000 0 12.011 7.087799 3.908329 0.008510 8 C 6.0000 0 12.011 7.021971 1.260702 0.021735 9 C 6.0000 0 12.011 4.746659 -0.016788 0.031058 10 C 6.0000 0 12.011 -4.664338 0.865899 0.013700 11 C 6.0000 0 12.011 -6.662122 2.544931 -0.003073 12 C 6.0000 0 12.011 -6.237619 5.159174 -0.014899 13 C 6.0000 0 12.011 -3.820086 6.081727 -0.010656 14 C 6.0000 0 12.011 -1.823535 4.364863 0.005633 15 H 1.0000 0 1.008 4.877056 7.310503 -0.007753 16 H 1.0000 0 1.008 8.885003 4.885379 0.001717 17 H 1.0000 0 1.008 8.778160 0.209671 0.025930 18 H 1.0000 0 1.008 4.703728 -2.064003 0.042355 19 H 1.0000 0 1.008 -7.822363 6.452364 -0.029763 20 H 1.0000 0 1.008 -3.431141 8.090722 -0.021963 21 H 1.0000 0 1.008 -5.006139 -1.153166 0.023417 22 H 1.0000 0 1.008 -8.583020 1.839024 -0.007615 23 O 8.0000 0 15.999 0.500811 5.369523 0.006573 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.715514758097 0.00000000 0.00000000 C 1 2 0 1.100271111518 38.79716029 0.00000000 C 3 1 2 1.475041703380 109.82289783 116.46300297 C 3 1 2 1.475794955437 109.78377877 243.59984723 C 4 3 1 1.403905881811 119.84162479 124.76060746 C 6 4 3 1.393078272338 122.54356556 179.83947016 C 7 6 4 1.369868765767 118.44859553 0.03572084 C 8 7 6 1.401514338017 120.16867378 0.00000000 C 9 8 7 1.380849569048 120.73713783 359.97656158 C 5 3 1 1.385549122125 122.63260374 55.30099993 C 11 5 3 1.380997597015 120.51561556 179.85663461 C 12 11 5 1.401531444258 120.82290345 0.00000000 C 13 12 11 1.369290155246 120.10970187 0.00000000 C 14 13 12 1.393465652895 118.41996570 0.00000000 H 7 6 4 1.082730378185 119.79804873 179.99823867 H 8 7 6 1.082502587399 119.87584762 179.99575375 H 9 8 7 1.083054580110 119.47531645 180.01777877 H 10 9 8 1.083594446020 120.51424350 180.03512783 H 13 12 11 1.082419719762 119.99298012 179.94310456 H 14 13 12 1.082871393474 121.84310606 179.91920259 H 11 5 3 1.083657009134 119.04649192 359.88214837 H 12 11 5 1.082962888877 119.77712948 179.99115136 O 15 14 13 1.339970908309 115.93124953 179.93630229 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.241853071503 0.00000000 0.00000000 C 1 2 0 2.079211073834 38.79716029 0.00000000 C 3 1 2 2.787424855501 109.82289783 116.46300297 C 3 1 2 2.788848295598 109.78377877 243.59984723 C 4 3 1 2.652997634424 119.84162479 124.76060746 C 6 4 3 2.632536417835 122.54356556 179.83947016 C 7 6 4 2.588676806712 118.44859553 0.03572084 C 8 7 6 2.648478271616 120.16867378 0.00000000 C 9 8 7 2.609427517644 120.73713783 359.97656158 C 5 3 1 2.618308385911 122.63260374 55.30099993 C 11 5 3 2.609707249962 120.51561556 179.85663461 C 12 11 5 2.648510597726 120.82290345 0.00000000 C 13 12 11 2.587583391289 120.10970187 0.00000000 C 14 13 12 2.633268460998 118.41996570 0.00000000 H 7 6 4 2.046063891647 119.79804873 179.99823867 H 8 7 6 2.045633429445 119.87584762 179.99575375 H 9 8 7 2.046676544497 119.47531645 180.01777877 H 10 9 8 2.047696743216 120.51424350 180.03512783 H 13 12 11 2.045476832306 119.99298012 179.94310456 H 14 13 12 2.046330371924 121.84310606 179.91920259 H 11 5 3 2.047814970368 119.04649192 359.88214837 H 12 11 5 2.046503273179 119.77712948 179.99115136 O 15 14 13 2.532178044126 115.93124953 179.93630229 ************************************************************ * 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 ... 5.939e-06 Time for diagonalization ... 0.040 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.066 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) ... 31184 ( 0.0 sec) # of grid points (after weights+screening) ... 28274 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28274 Total number of batches ... 452 Average number of points per batch ... 62 Average number of grid points per atom ... 1178 Average number of shells per batch ... 118.90 (61.29%) Average number of basis functions per batch ... 311.72 (63.10%) Average number of large shells per batch ... 88.53 (74.46%) Average number of large basis fcns per batch ... 224.53 (72.03%) Maximum spatial batch extension ... 15.90, 22.36, 19.29 au Average spatial batch extension ... 0.46, 0.49, 0.49 au Time for grid setup = 0.136 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) ... 11320 ( 0.0 sec) # of grid points (after weights+screening) ... 10403 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10403 Total number of batches ... 174 Average number of points per batch ... 59 Average number of grid points per atom ... 433 Average number of shells per batch ... 127.09 (65.51%) Average number of basis functions per batch ... 335.96 (68.01%) Average number of large shells per batch ... 96.91 (76.26%) Average number of large basis fcns per batch ... 248.83 (74.06%) Maximum spatial batch extension ... 11.41, 16.16, 14.03 au Average spatial batch extension ... 0.57, 0.67, 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 ... 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) ... 14268 ( 0.0 sec) # of grid points (after weights+screening) ... 13080 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13080 Total number of batches ... 215 Average number of points per batch ... 60 Average number of grid points per atom ... 545 Average number of shells per batch ... 124.14 (63.99%) Average number of basis functions per batch ... 325.14 (65.82%) Average number of large shells per batch ... 94.68 (76.27%) Average number of large basis fcns per batch ... 241.89 (74.40%) Maximum spatial batch extension ... 13.68, 14.17, 14.93 au Average spatial batch extension ... 0.55, 0.55, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 27186 ( 0.0 sec) # of grid points (after weights+screening) ... 24736 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24736 Total number of batches ... 395 Average number of points per batch ... 62 Average number of grid points per atom ... 1031 Average number of shells per batch ... 119.41 (61.55%) Average number of basis functions per batch ... 313.06 (63.37%) Average number of large shells per batch ... 89.16 (74.66%) Average number of large basis fcns per batch ... 225.82 (72.13%) Maximum spatial batch extension ... 15.55, 21.17, 19.33 au Average spatial batch extension ... 0.52, 0.53, 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 = 0.438 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 723 GEPOL Volume ... 1462.5333 GEPOL Surface-area ... 766.3337 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -575.4059106562 0.000000000000 0.00069187 0.00001215 0.0038646 0.004468907 1 -575.4060459155 -0.000135259310 0.00079091 0.00001879 0.0034714 0.003971185 2 -575.4062306820 -0.000184766473 0.00161795 0.00003244 0.0027894 0.003216442 3 -575.4064549231 -0.000224241053 0.00251168 0.00004938 0.0016741 0.001948547 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -575.40658493 -0.0001300109 0.000099 0.000099 0.000121 0.000002 *** Restarting incremental Fock matrix formation *** 5 -575.40658530 -0.0000003706 0.000038 0.000472 0.000077 0.000002 6 -575.40658532 -0.0000000158 0.000057 0.000347 0.000037 0.000001 7 -575.40658544 -0.0000001232 0.000015 0.000080 0.000038 0.000001 8 -575.40658543 0.0000000142 0.000015 0.000089 0.000011 0.000000 9 -575.40658545 -0.0000000207 0.000003 0.000053 0.000018 0.000000 10 -575.40658545 -0.0000000037 0.000005 0.000009 0.000013 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) ... 120908 ( 0.0 sec) # of grid points (after weights+screening) ... 107887 ( 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 ... 107887 Total number of batches ... 1698 Average number of points per batch ... 63 Average number of grid points per atom ... 4495 Average number of shells per batch ... 105.27 (54.26%) Average number of basis functions per batch ... 270.93 (54.84%) Average number of large shells per batch ... 76.77 (72.93%) Average number of large basis fcns per batch ... 190.36 (70.26%) Maximum spatial batch extension ... 16.05, 21.86, 15.77 au Average spatial batch extension ... 0.32, 0.35, 0.32 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.000988736 Integrated number of electrons ... 94.999819321 Previous integrated no of electrons ... 95.013243617 Old exchange energy = -9.172655308 Eh New exchange energy = -9.172614150 Eh Exchange energy change after final integration = 0.000041158 Eh Total energy after final integration = -575.405555572 Eh Final COS-X integration done in = 10.117 sec Total Energy : -575.40555557 Eh -15657.58118 eV Last Energy change ... -1.3101e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0547e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthylium.gbw) **** **** DENSITY FILE WAS UPDATED (Xthylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthylium.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 : 0.756734 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006734 Total SCF time: 0 days 0 hours 1 min 19 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.405555572316 ------------------------- -------------------- ************************************************************ * 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 ... 24 Basis set dimensions ... 494 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 : -0.000126641 -0.001078617 0.000526406 2 H : -0.000138381 -0.001083434 -0.000421015 3 C : 0.000281940 0.002862325 -0.000096438 4 C : -0.001065246 0.001149359 0.000003204 5 C : 0.001217731 0.001264149 -0.000013253 6 C : 0.001168887 -0.000710679 -0.000026694 7 C : -0.002519181 -0.001112934 0.000006673 8 C : 0.000024575 0.000761396 -0.000003879 9 C : -0.000542692 -0.001365300 0.000008801 10 C : 0.001655139 -0.000794419 -0.000016551 11 C : -0.001556196 -0.000496378 -0.000014736 12 C : 0.000272505 -0.001299372 0.000007871 13 C : 0.000175258 0.000793958 -0.000005659 14 C : 0.002256492 -0.001460114 0.000020732 15 C : -0.001209455 -0.000402146 -0.000021266 16 H : 0.001147203 -0.000015983 -0.000008692 17 H : -0.000006475 0.000021483 -0.000010332 18 H : 0.000131624 0.000174284 0.000008864 19 H : -0.000385780 0.000041992 0.000004692 20 H : 0.000156307 0.000201202 -0.000019869 21 H : -0.000943640 0.000267472 -0.000011652 22 H : 0.000366241 0.000061625 0.000000110 23 H : -0.000063994 0.000348780 -0.000004905 24 O : 0.000303469 0.001922585 0.000049928 Difference to translation invariance: : 0.0005996910 0.0000512317 -0.0000376601 Norm of the cartesian gradient ... 0.0072629836 RMS gradient ... 0.0008559508 MAX gradient ... 0.0028623246 ------- TIMINGS ------- Total SCF gradient time ... 18.721 sec One electron gradient .... 0.218 sec ( 1.2%) Prescreening matrices .... 0.209 sec ( 1.1%) RI-J Coulomb gradient .... 1.678 sec ( 9.0%) COSX gradient .... 10.256 sec ( 54.8%) XC gradient .... 4.405 sec ( 23.5%) CPCM gradient .... 1.385 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.367 sec ( 7.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 133 Current Energy .... -575.405555572 Eh Current gradient norm .... 0.007262984 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 .... 0.999814488 Lowest eigenvalues of augmented Hessian: -0.000087543 0.014514537 0.017815151 0.020180583 0.021017053 Length of the computed step .... 0.019264673 The final length of the internal step .... 0.019264673 Converting the step to cartesian space: Initial RMS(Int)= 0.0016704590 Transforming coordinates: Iter 0: RMS(Cart)= 0.0044924121 RMS(Int)= 0.7704816538 Iter 1: RMS(Cart)= 0.0000117113 RMS(Int)= 0.0000053463 Iter 2: RMS(Cart)= 0.0000000359 RMS(Int)= 0.0000000177 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007893114 0.0000050000 NO RMS gradient 0.0004609937 0.0001000000 NO MAX gradient 0.0014523230 0.0003000000 NO RMS step 0.0016704590 0.0020000000 YES MAX step 0.0071584025 0.0040000000 NO ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.41 Max(Dihed) 0.26 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 2,H 1) 1.1006 0.000340 -0.0006 1.1000 2. B(C 2,H 0) 1.1003 0.000292 -0.0005 1.0997 3. B(C 3,C 2) 1.4750 -0.001095 0.0018 1.4768 4. B(C 4,C 2) 1.4758 -0.001044 0.0017 1.4775 5. B(C 5,C 3) 1.4039 -0.000389 0.0004 1.4043 6. B(C 6,C 5) 1.3931 -0.001452 0.0016 1.3947 7. B(C 7,C 6) 1.3699 0.000038 -0.0001 1.3698 8. B(C 8,C 7) 1.4015 0.000604 -0.0007 1.4008 9. B(C 9,C 8) 1.3808 -0.000847 0.0008 1.3817 10. B(C 9,C 3) 1.3860 0.001048 -0.0011 1.3850 11. B(C 10,C 4) 1.3855 0.000923 -0.0009 1.3846 12. B(C 11,C 10) 1.3810 -0.000798 0.0008 1.3818 13. B(C 12,C 11) 1.4015 0.000621 -0.0007 1.4008 14. B(C 13,C 12) 1.3693 0.000079 -0.0001 1.3692 15. B(C 14,C 4) 1.4043 -0.000474 0.0005 1.4048 16. B(C 14,C 13) 1.3935 -0.001383 0.0015 1.3950 17. B(H 15,C 6) 1.0827 0.000022 -0.0001 1.0827 18. B(H 16,C 7) 1.0825 0.000002 -0.0000 1.0825 19. B(H 17,C 8) 1.0831 -0.000018 0.0000 1.0831 20. B(H 18,C 9) 1.0836 -0.000074 0.0001 1.0837 21. B(H 19,C 12) 1.0824 0.000004 -0.0000 1.0824 22. B(H 20,C 13) 1.0829 0.000033 -0.0001 1.0828 23. B(H 21,C 10) 1.0837 -0.000073 0.0001 1.0838 24. B(H 22,C 11) 1.0830 -0.000015 0.0000 1.0830 25. B(O 23,C 14) 1.3400 0.000979 -0.0013 1.3387 26. B(O 23,C 5) 1.3419 0.000959 -0.0013 1.3406 27. A(H 1,C 2,C 4) 109.62 0.000116 -0.07 109.55 28. A(H 0,C 2,C 3) 109.82 0.000139 -0.07 109.75 29. A(H 0,C 2,H 1) 102.42 -0.000780 0.41 102.83 30. A(H 0,C 2,C 4) 109.78 0.000124 -0.07 109.72 31. A(H 1,C 2,C 3) 109.66 0.000155 -0.08 109.58 32. A(C 3,C 2,C 4) 114.81 0.000144 -0.05 114.76 33. A(C 5,C 3,C 9) 117.59 0.000703 -0.13 117.46 34. A(C 2,C 3,C 9) 122.57 -0.000873 0.13 122.70 35. A(C 2,C 3,C 5) 119.84 0.000170 0.00 119.84 36. A(C 2,C 4,C 14) 119.88 0.000311 -0.02 119.85 37. A(C 2,C 4,C 10) 122.63 -0.001114 0.17 122.80 38. A(C 10,C 4,C 14) 117.49 0.000804 -0.15 117.34 39. A(C 6,C 5,O 23) 116.00 0.000104 -0.02 115.98 40. A(C 3,C 5,O 23) 121.46 0.000403 -0.09 121.37 41. A(C 3,C 5,C 6) 122.54 -0.000507 0.10 122.65 42. A(C 7,C 6,H 15) 121.75 -0.001277 0.22 121.98 43. A(C 5,C 6,H 15) 119.80 0.000930 -0.17 119.63 44. A(C 5,C 6,C 7) 118.45 0.000347 -0.05 118.40 45. A(C 8,C 7,H 16) 119.96 -0.000051 0.01 119.96 46. A(C 6,C 7,H 16) 119.88 -0.000282 0.05 119.92 47. A(C 6,C 7,C 8) 120.17 0.000334 -0.06 120.11 48. A(C 9,C 8,H 17) 119.79 0.000536 -0.09 119.70 49. A(C 7,C 8,H 17) 119.48 -0.000043 0.01 119.49 50. A(C 7,C 8,C 9) 120.74 -0.000493 0.07 120.81 51. A(C 8,C 9,H 18) 120.51 0.000568 -0.09 120.42 52. A(C 3,C 9,H 18) 118.97 -0.000185 0.03 119.00 53. A(C 3,C 9,C 8) 120.51 -0.000384 0.06 120.58 54. A(C 11,C 10,H 21) 120.44 0.000578 -0.10 120.34 55. A(C 4,C 10,H 21) 119.05 -0.000181 0.03 119.08 56. A(C 4,C 10,C 11) 120.52 -0.000397 0.07 120.58 57. A(C 12,C 11,H 22) 119.40 -0.000020 0.01 119.41 58. A(C 10,C 11,H 22) 119.78 0.000544 -0.09 119.69 59. A(C 10,C 11,C 12) 120.82 -0.000524 0.08 120.90 60. A(C 11,C 12,H 19) 119.99 -0.000011 0.00 119.99 61. A(C 11,C 12,C 13) 120.11 0.000343 -0.06 120.05 62. A(C 13,C 12,H 19) 119.90 -0.000331 0.06 119.95 63. A(C 12,C 13,C 14) 118.42 0.000330 -0.05 118.37 64. A(C 14,C 13,H 20) 119.74 0.000904 -0.16 119.57 65. A(C 12,C 13,H 20) 121.84 -0.001234 0.22 122.06 66. A(C 4,C 14,C 13) 122.64 -0.000556 0.11 122.75 67. A(C 13,C 14,O 23) 115.93 0.000278 -0.05 115.89 68. A(C 4,C 14,O 23) 121.43 0.000277 -0.07 121.36 69. A(C 5,O 23,C 14) 122.58 -0.001305 0.23 122.81 70. D(C 9,C 3,C 2,H 0) -55.35 0.000400 -0.26 -55.60 71. D(C 9,C 3,C 2,H 1) 56.47 -0.000370 0.15 56.62 72. D(C 9,C 3,C 2,C 4) -179.61 0.000015 -0.06 -179.67 73. D(C 5,C 3,C 2,H 1) -123.43 -0.000373 0.16 -123.27 74. D(C 5,C 3,C 2,H 0) 124.76 0.000397 -0.25 124.51 75. D(C 5,C 3,C 2,C 4) 0.49 0.000012 -0.04 0.45 76. D(C 14,C 4,C 2,H 0) -124.80 -0.000411 0.26 -124.54 77. D(C 14,C 4,C 2,C 3) -0.51 -0.000018 0.06 -0.45 78. D(C 10,C 4,C 2,H 0) 55.30 -0.000410 0.26 55.56 79. D(C 14,C 4,C 2,H 1) 123.43 0.000387 -0.15 123.28 80. D(C 10,C 4,C 2,C 3) 179.59 -0.000017 0.06 179.64 81. D(C 10,C 4,C 2,H 1) -56.47 0.000388 -0.15 -56.62 82. D(C 6,C 5,C 3,C 9) -0.06 0.000003 -0.01 -0.06 83. D(C 6,C 5,C 3,C 2) 179.84 0.000004 -0.02 179.82 84. D(O 23,C 5,C 3,C 2) -0.15 0.000009 -0.03 -0.18 85. D(O 23,C 5,C 3,C 9) 179.96 0.000008 -0.02 179.94 86. D(H 15,C 6,C 5,O 23) -0.02 -0.000007 0.02 0.00 87. D(H 15,C 6,C 5,C 3) 180.00 -0.000003 0.00 180.00 88. D(C 7,C 6,C 5,O 23) -179.98 -0.000005 0.02 -179.96 89. D(C 7,C 6,C 5,C 3) 0.04 -0.000000 0.00 0.04 90. D(H 16,C 7,C 6,H 15) 0.03 -0.000002 0.00 0.04 91. D(H 16,C 7,C 6,C 5) 180.00 -0.000004 0.01 180.00 92. D(C 8,C 7,C 6,H 15) -179.96 -0.000002 0.00 -179.95 93. D(C 8,C 7,C 6,C 5) 0.01 -0.000004 0.01 0.01 94. D(H 17,C 8,C 7,H 16) 0.03 0.000004 -0.01 0.02 95. D(H 17,C 8,C 7,C 6) -179.98 0.000005 -0.01 -179.99 96. D(C 9,C 8,C 7,H 16) 179.99 0.000005 -0.01 179.98 97. D(C 9,C 8,C 7,C 6) -0.02 0.000005 -0.01 -0.03 98. D(H 18,C 9,C 3,C 2) 0.11 -0.000004 0.01 0.12 99. D(C 8,C 9,C 3,C 5) 0.04 -0.000002 0.00 0.04 100. D(C 8,C 9,C 3,C 2) -179.86 -0.000004 0.01 -179.84 101. D(H 18,C 9,C 8,H 17) -0.01 -0.000002 0.01 -0.00 102. D(H 18,C 9,C 8,C 7) -179.96 -0.000002 0.01 -179.96 103. D(C 3,C 9,C 8,H 17) 179.96 -0.000002 0.00 179.96 104. D(C 3,C 9,C 8,C 7) -0.00 -0.000002 0.01 0.01 105. D(H 18,C 9,C 3,C 5) -180.00 -0.000001 0.00 -179.99 106. D(H 21,C 10,C 4,C 14) 179.98 -0.000001 -0.00 179.98 107. D(H 21,C 10,C 4,C 2) -0.12 -0.000002 0.00 -0.11 108. D(C 11,C 10,C 4,C 14) -0.04 0.000003 -0.01 -0.05 109. D(C 11,C 10,C 4,C 2) 179.86 0.000001 -0.01 179.85 110. D(H 22,C 11,C 10,H 21) -0.03 -0.000001 -0.00 -0.03 111. D(H 22,C 11,C 10,C 4) 179.99 -0.000004 0.01 180.00 112. D(C 12,C 11,C 10,H 21) 179.98 0.000001 -0.00 179.98 113. D(C 12,C 11,C 10,C 4) 0.01 -0.000002 0.00 0.01 114. D(H 19,C 12,C 11,H 22) -0.04 -0.000004 0.01 -0.04 115. D(H 19,C 12,C 11,C 10) 179.94 -0.000005 0.01 179.95 116. D(C 13,C 12,C 11,H 22) -179.97 -0.000001 0.00 -179.96 117. D(C 13,C 12,C 11,C 10) 0.02 -0.000003 0.01 0.03 118. D(H 20,C 13,C 12,H 19) -0.00 0.000004 -0.01 -0.01 119. D(H 20,C 13,C 12,C 11) 179.92 0.000001 -0.00 179.92 120. D(C 14,C 13,C 12,H 19) -179.93 0.000009 -0.02 -179.94 121. D(C 14,C 13,C 12,C 11) -0.00 0.000006 -0.01 -0.02 122. D(O 23,C 14,C 13,H 20) 0.01 0.000002 -0.00 0.01 123. D(C 4,C 14,C 13,H 20) -179.96 0.000001 -0.00 -179.96 124. D(C 4,C 14,C 13,C 12) -0.04 -0.000005 0.01 -0.03 125. D(O 23,C 14,C 4,C 10) -179.91 -0.000000 0.01 -179.91 126. D(O 23,C 14,C 4,C 2) 0.18 0.000003 0.00 0.19 127. D(O 23,C 14,C 13,C 12) 179.94 -0.000004 0.01 179.94 128. D(C 13,C 14,C 4,C 10) 0.06 0.000000 0.00 0.07 129. D(C 13,C 14,C 4,C 2) -179.84 0.000003 -0.00 -179.84 130. D(C 5,O 23,C 14,C 4) 0.21 0.000014 -0.08 0.14 131. D(C 14,O 23,C 5,C 6) 179.78 -0.000015 0.08 179.86 132. D(C 14,O 23,C 5,C 3) -0.23 -0.000020 0.09 -0.14 133. D(C 5,O 23,C 14,C 13) -179.76 0.000014 -0.07 -179.84 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.061885 -0.689307 -0.826913 H -0.062237 -0.662390 0.892431 C 0.001955 0.007028 0.021892 C 1.314339 0.684214 0.014025 C -1.163185 0.915505 0.009839 C 1.376776 2.087124 0.005973 C 2.583412 2.786537 0.001908 C 3.751294 2.070700 0.005206 C 3.717217 0.670288 0.012203 C 2.513714 -0.008331 0.016582 C -2.470379 0.458920 0.007626 C -3.526299 1.350110 -0.000757 C -3.300805 2.732669 -0.007413 C -2.020756 3.218623 -0.006189 C -0.965437 2.306332 0.002099 H 2.574525 3.869155 -0.004263 H 4.701975 2.588386 0.002245 H 4.646755 0.114389 0.014893 H 2.494768 -1.091858 0.022658 H -4.138914 3.417610 -0.014684 H -1.809118 4.280516 -0.012513 H -2.655286 -0.608942 0.013125 H -4.543025 0.977114 -0.002386 O 0.264335 2.835237 0.001753 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.116945 -1.302601 -1.562639 1 H 1.0000 0 1.008 -0.117610 -1.251735 1.686449 2 C 6.0000 0 12.011 0.003694 0.013282 0.041369 3 C 6.0000 0 12.011 2.483741 1.292977 0.026504 4 C 6.0000 0 12.011 -2.198101 1.730053 0.018592 5 C 6.0000 0 12.011 2.601730 3.944093 0.011288 6 C 6.0000 0 12.011 4.881942 5.265791 0.003606 7 C 6.0000 0 12.011 7.088918 3.913056 0.009838 8 C 6.0000 0 12.011 7.024523 1.266661 0.023061 9 C 6.0000 0 12.011 4.750231 -0.015744 0.031335 10 C 6.0000 0 12.011 -4.668340 0.867233 0.014411 11 C 6.0000 0 12.011 -6.663739 2.551337 -0.001431 12 C 6.0000 0 12.011 -6.237618 5.163996 -0.014009 13 C 6.0000 0 12.011 -3.818675 6.082316 -0.011695 14 C 6.0000 0 12.011 -1.824411 4.358336 0.003967 15 H 1.0000 0 1.008 4.865147 7.311644 -0.008055 16 H 1.0000 0 1.008 8.885445 4.891340 0.004243 17 H 1.0000 0 1.008 8.781095 0.216164 0.028145 18 H 1.0000 0 1.008 4.714429 -2.063312 0.042818 19 H 1.0000 0 1.008 -7.821414 6.458346 -0.027749 20 H 1.0000 0 1.008 -3.418738 8.089003 -0.023646 21 H 1.0000 0 1.008 -5.017764 -1.150734 0.024802 22 H 1.0000 0 1.008 -8.585073 1.846479 -0.004509 23 O 8.0000 0 15.999 0.499520 5.357821 0.003313 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.719554263293 0.00000000 0.00000000 C 1 2 0 1.099739463801 38.59010880 0.00000000 C 3 1 2 1.476819147229 109.74389651 116.54632274 C 3 1 2 1.477506370845 109.70954034 243.50351207 C 4 3 1 1.404321969948 119.84287051 124.51539812 C 6 4 3 1.394691914488 122.64688558 179.82451287 C 7 6 4 1.369810146936 118.39547278 0.03605461 C 8 7 6 1.400843888199 120.11199705 0.00000000 C 9 8 7 1.381652459784 120.81173450 359.96579339 C 5 3 1 1.384641586836 122.80194434 55.55886291 C 11 5 3 1.381758171045 120.58220548 179.85261153 C 12 11 5 1.400843593934 120.90177426 0.00000000 C 13 12 11 1.369189032954 120.05122772 0.02545728 C 14 13 12 1.395006286369 118.36879261 0.00000000 H 7 6 4 1.082672751585 119.62830718 180.00247173 H 8 7 6 1.082497718819 119.92357309 180.00422182 H 9 8 7 1.083084529769 119.48743834 180.00816605 H 10 9 8 1.083708956666 120.41956994 180.04100020 H 13 12 11 1.082415171934 119.99494061 179.95494474 H 14 13 12 1.082796355894 122.05911756 179.91721806 H 11 5 3 1.083766457086 119.07633558 359.88649573 H 12 11 5 1.082986578043 119.68977999 179.99991026 O 15 14 13 1.338685109833 115.88525929 179.94391691 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.249486630041 0.00000000 0.00000000 C 1 2 0 2.078206405249 38.59010880 0.00000000 C 3 1 2 2.790783737594 109.74389651 116.54632274 C 3 1 2 2.792082402022 109.70954034 243.50351207 C 4 3 1 2.653783927050 119.84287051 124.51539812 C 6 4 3 2.635585759576 122.64688558 179.82451287 C 7 6 4 2.588566033175 118.39547278 0.03605461 C 8 7 6 2.647211305073 120.11199705 0.00000000 C 9 8 7 2.610944761250 120.81173450 359.96579339 C 5 3 1 2.616593392758 122.80194434 55.55886291 C 11 5 3 2.611144526584 120.58220548 179.85261153 C 12 11 5 2.647210748994 120.90177426 0.00000000 C 13 12 11 2.587392297852 120.05122772 0.02545728 C 14 13 12 2.636179836336 118.36879261 0.00000000 H 7 6 4 2.045954993154 119.62830718 180.00247173 H 8 7 6 2.045624229162 119.92357309 180.00422182 H 9 8 7 2.046733141151 119.48743834 180.00816605 H 10 9 8 2.047913136977 120.41956994 180.04100020 H 13 12 11 2.045468238157 119.99494061 179.95494474 H 14 13 12 2.046188571448 122.05911756 179.91721806 H 11 5 3 2.048021797022 119.07633558 359.88649573 H 12 11 5 2.046548039214 119.68977999 179.99991026 O 15 14 13 2.529748237143 115.88525929 179.94391691 ************************************************************ * 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 ... 5.955e-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 ... 0.023 sec Total time needed ... 0.063 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 31184 ( 0.0 sec) # of grid points (after weights+screening) ... 28277 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28277 Total number of batches ... 453 Average number of points per batch ... 62 Average number of grid points per atom ... 1178 Average number of shells per batch ... 118.12 (60.89%) Average number of basis functions per batch ... 309.64 (62.68%) Average number of large shells per batch ... 88.12 (74.60%) Average number of large basis fcns per batch ... 223.22 (72.09%) Maximum spatial batch extension ... 15.91, 22.36, 20.89 au Average spatial batch extension ... 0.46, 0.51, 0.51 au Time for grid setup = 0.126 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) ... 11320 ( 0.0 sec) # of grid points (after weights+screening) ... 10403 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10403 Total number of batches ... 174 Average number of points per batch ... 59 Average number of grid points per atom ... 433 Average number of shells per batch ... 126.87 (65.40%) Average number of basis functions per batch ... 334.52 (67.72%) Average number of large shells per batch ... 97.04 (76.49%) Average number of large basis fcns per batch ... 249.30 (74.53%) Maximum spatial batch extension ... 11.41, 16.15, 14.03 au Average spatial batch extension ... 0.53, 0.63, 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) ... 14268 ( 0.0 sec) # of grid points (after weights+screening) ... 13079 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13079 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 545 Average number of shells per batch ... 123.61 (63.72%) Average number of basis functions per batch ... 323.39 (65.46%) Average number of large shells per batch ... 94.21 (76.22%) Average number of large basis fcns per batch ... 240.21 (74.28%) Maximum spatial batch extension ... 13.69, 18.35, 14.84 au Average spatial batch extension ... 0.53, 0.57, 0.57 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 27186 ( 0.0 sec) # of grid points (after weights+screening) ... 24737 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24737 Total number of batches ... 395 Average number of points per batch ... 62 Average number of grid points per atom ... 1031 Average number of shells per batch ... 119.14 (61.41%) Average number of basis functions per batch ... 312.63 (63.28%) Average number of large shells per batch ... 88.92 (74.64%) Average number of large basis fcns per batch ... 225.24 (72.05%) Maximum spatial batch extension ... 15.55, 21.17, 19.33 au Average spatial batch extension ... 0.52, 0.53, 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 = 0.440 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 721 GEPOL Volume ... 1463.2154 GEPOL Surface-area ... 766.6995 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -575.4065908471 0.000000000000 0.00019674 0.00000269 0.0005256 0.000924922 1 -575.4065972662 -0.000006419086 0.00023488 0.00000432 0.0004737 0.000831966 2 -575.4066070696 -0.000009803338 0.00046832 0.00000714 0.0003777 0.000674041 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.40661924 -0.0000121668 0.000227 0.000227 0.000648 0.000011 *** Restarting incremental Fock matrix formation *** 4 -575.40662649 -0.0000072537 0.000076 0.000229 0.000191 0.000003 5 -575.40662630 0.0000001882 0.000111 0.000630 0.000105 0.000002 6 -575.40662670 -0.0000003958 0.000014 0.000286 0.000025 0.000000 7 -575.40662669 0.0000000102 0.000025 0.000109 0.000020 0.000000 8 -575.40662671 -0.0000000181 0.000003 0.000069 0.000013 0.000000 9 -575.40662672 -0.0000000119 0.000004 0.000012 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 120908 ( 0.0 sec) # of grid points (after weights+screening) ... 107900 ( 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 ... 107900 Total number of batches ... 1698 Average number of points per batch ... 63 Average number of grid points per atom ... 4496 Average number of shells per batch ... 105.06 (54.15%) Average number of basis functions per batch ... 270.50 (54.76%) Average number of large shells per batch ... 76.58 (72.90%) Average number of large basis fcns per batch ... 189.61 (70.10%) Maximum spatial batch extension ... 16.05, 20.52, 15.21 au Average spatial batch extension ... 0.32, 0.35, 0.32 au Final grid set up in 0.8 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.000962482 Integrated number of electrons ... 94.999818205 Previous integrated no of electrons ... 95.013065584 Old exchange energy = -9.172579892 Eh New exchange energy = -9.172539066 Eh Exchange energy change after final integration = 0.000040826 Eh Total energy after final integration = -575.405623439 Eh Final COS-X integration done in = 10.009 sec Total Energy : -575.40562344 Eh -15657.58303 eV Last Energy change ... -2.9754e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1657e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthylium.gbw) **** **** DENSITY FILE WAS UPDATED (Xthylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthylium.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 : 0.756816 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006816 Total SCF time: 0 days 0 hours 1 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.405623438798 ------------------------- -------------------- ************************************************************ * 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 ... 24 Basis set dimensions ... 494 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 : -0.000090612 -0.000713010 0.000409973 2 H : -0.000102354 -0.000671627 -0.000337212 3 C : 0.000183584 0.001646030 -0.000058075 4 C : -0.000460224 0.000374353 -0.000012502 5 C : 0.000530993 0.000499268 -0.000006160 6 C : 0.000327263 -0.000290805 0.000011092 7 C : -0.001179040 -0.000342266 0.000006012 8 C : 0.000073278 0.000389048 0.000000366 9 C : -0.000343922 -0.000783561 0.000005785 10 C : 0.001059692 -0.000240307 -0.000010669 11 C : -0.000991047 -0.000036349 -0.000023471 12 C : 0.000202480 -0.000703743 0.000002971 13 C : 0.000096346 0.000444413 -0.000003755 14 C : 0.001147300 -0.000473471 0.000006886 15 C : -0.000299907 -0.000152621 0.000002870 16 H : 0.000859154 -0.000037969 -0.000008529 17 H : 0.000007337 -0.000003192 -0.000007115 18 H : 0.000119103 0.000132931 0.000004988 19 H : -0.000365265 -0.000007857 0.000004688 20 H : 0.000130081 0.000166366 -0.000011946 21 H : -0.000685391 0.000182812 -0.000008799 22 H : 0.000338201 0.000013106 0.000001198 23 H : -0.000057452 0.000309150 -0.000003661 24 O : 0.000113964 0.000362024 0.000006345 Difference to translation invariance: : 0.0006135636 0.0000627251 -0.0000287228 Norm of the cartesian gradient ... 0.0037215977 RMS gradient ... 0.0004385945 MAX gradient ... 0.0016460304 ------- TIMINGS ------- Total SCF gradient time ... 18.360 sec One electron gradient .... 0.219 sec ( 1.2%) Prescreening matrices .... 0.214 sec ( 1.2%) RI-J Coulomb gradient .... 1.647 sec ( 9.0%) COSX gradient .... 10.056 sec ( 54.8%) XC gradient .... 4.288 sec ( 23.4%) CPCM gradient .... 1.358 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.340 sec ( 7.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 133 Current Energy .... -575.405623439 Eh Current gradient norm .... 0.003721598 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 .... 0.999672317 Lowest eigenvalues of augmented Hessian: -0.000056915 0.014434389 0.017800065 0.020180365 0.021014969 Length of the computed step .... 0.025606399 The final length of the internal step .... 0.025606399 Converting the step to cartesian space: Initial RMS(Int)= 0.0022203564 Transforming coordinates: Iter 0: RMS(Cart)= 0.0048277608 RMS(Int)= 0.5448131242 Iter 1: RMS(Cart)= 0.0000143256 RMS(Int)= 0.0000090516 Iter 2: RMS(Cart)= 0.0000000836 RMS(Int)= 0.0000000488 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000678665 0.0000050000 NO RMS gradient 0.0002303862 0.0001000000 NO MAX gradient 0.0008634568 0.0003000000 NO RMS step 0.0022203564 0.0020000000 NO MAX step 0.0106330980 0.0040000000 NO ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.61 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 2,H 1) 1.1000 0.000150 -0.0006 1.0994 2. B(C 2,H 0) 1.0997 0.000145 -0.0006 1.0991 3. B(C 3,C 2) 1.4768 -0.000337 0.0015 1.4784 4. B(C 4,C 2) 1.4775 -0.000315 0.0015 1.4790 5. B(C 5,C 3) 1.4043 -0.000141 0.0004 1.4047 6. B(C 6,C 5) 1.3947 -0.000337 0.0012 1.3959 7. B(C 7,C 6) 1.3698 -0.000032 0.0000 1.3698 8. B(C 8,C 7) 1.4008 0.000303 -0.0008 1.4001 9. B(C 9,C 8) 1.3817 -0.000398 0.0009 1.3825 10. B(C 9,C 3) 1.3850 0.000516 -0.0012 1.3838 11. B(C 10,C 4) 1.3846 0.000483 -0.0011 1.3836 12. B(C 11,C 10) 1.3818 -0.000376 0.0008 1.3826 13. B(C 12,C 11) 1.4008 0.000308 -0.0008 1.4001 14. B(C 13,C 12) 1.3692 -0.000019 -0.0000 1.3692 15. B(C 14,C 4) 1.4048 -0.000189 0.0005 1.4054 16. B(C 14,C 13) 1.3950 -0.000327 0.0011 1.3961 17. B(H 15,C 6) 1.0827 -0.000005 -0.0000 1.0827 18. B(H 16,C 7) 1.0825 0.000001 -0.0000 1.0825 19. B(H 17,C 8) 1.0831 -0.000007 0.0000 1.0831 20. B(H 18,C 9) 1.0837 -0.000024 0.0001 1.0838 21. B(H 19,C 12) 1.0824 0.000003 -0.0000 1.0824 22. B(H 20,C 13) 1.0828 -0.000005 -0.0000 1.0828 23. B(H 21,C 10) 1.0838 -0.000022 0.0001 1.0839 24. B(H 22,C 11) 1.0830 -0.000007 0.0000 1.0830 25. B(O 23,C 14) 1.3387 0.000266 -0.0008 1.3379 26. B(O 23,C 5) 1.3406 0.000264 -0.0008 1.3398 27. A(H 1,C 2,C 4) 109.55 0.000076 -0.09 109.45 28. A(H 0,C 2,C 3) 109.74 0.000114 -0.13 109.62 29. A(H 0,C 2,H 1) 102.83 -0.000535 0.61 103.44 30. A(H 0,C 2,C 4) 109.71 0.000098 -0.12 109.59 31. A(H 1,C 2,C 3) 109.58 0.000121 -0.12 109.46 32. A(C 3,C 2,C 4) 114.76 0.000063 -0.07 114.69 33. A(C 5,C 3,C 9) 117.45 0.000270 -0.13 117.33 34. A(C 2,C 3,C 9) 122.70 -0.000302 0.11 122.81 35. A(C 2,C 3,C 5) 119.84 0.000032 0.02 119.87 36. A(C 2,C 4,C 14) 119.85 0.000104 -0.00 119.85 37. A(C 2,C 4,C 10) 122.80 -0.000439 0.15 122.96 38. A(C 10,C 4,C 14) 117.34 0.000335 -0.15 117.20 39. A(C 6,C 5,O 23) 115.98 0.000154 -0.04 115.94 40. A(C 3,C 5,O 23) 121.37 0.000084 -0.06 121.31 41. A(C 3,C 5,C 6) 122.65 -0.000238 0.11 122.75 42. A(C 7,C 6,H 15) 121.98 -0.000863 0.33 122.31 43. A(C 5,C 6,H 15) 119.63 0.000756 -0.29 119.34 44. A(C 5,C 6,C 7) 118.40 0.000107 -0.04 118.35 45. A(C 8,C 7,H 16) 119.96 -0.000009 0.00 119.97 46. A(C 6,C 7,H 16) 119.92 -0.000177 0.07 119.99 47. A(C 6,C 7,C 8) 120.11 0.000186 -0.07 120.04 48. A(C 9,C 8,H 17) 119.70 0.000352 -0.13 119.57 49. A(C 7,C 8,H 17) 119.49 -0.000135 0.05 119.54 50. A(C 7,C 8,C 9) 120.81 -0.000217 0.08 120.89 51. A(C 8,C 9,H 18) 120.42 0.000411 -0.15 120.27 52. A(C 3,C 9,H 18) 119.00 -0.000302 0.10 119.10 53. A(C 3,C 9,C 8) 120.58 -0.000109 0.05 120.63 54. A(C 11,C 10,H 21) 120.34 0.000423 -0.16 120.18 55. A(C 4,C 10,H 21) 119.08 -0.000292 0.10 119.17 56. A(C 4,C 10,C 11) 120.58 -0.000131 0.06 120.64 57. A(C 12,C 11,H 22) 119.41 -0.000122 0.04 119.45 58. A(C 10,C 11,H 22) 119.69 0.000366 -0.13 119.56 59. A(C 10,C 11,C 12) 120.90 -0.000244 0.09 120.99 60. A(C 11,C 12,H 19) 119.99 0.000011 -0.01 119.99 61. A(C 11,C 12,C 13) 120.05 0.000212 -0.08 119.97 62. A(C 13,C 12,H 19) 119.95 -0.000223 0.08 120.04 63. A(C 12,C 13,C 14) 118.37 0.000098 -0.04 118.33 64. A(C 14,C 13,H 20) 119.57 0.000743 -0.28 119.29 65. A(C 12,C 13,H 20) 122.06 -0.000841 0.32 122.38 66. A(C 4,C 14,C 13) 122.75 -0.000271 0.12 122.87 67. A(C 13,C 14,O 23) 115.89 0.000246 -0.08 115.81 68. A(C 4,C 14,O 23) 121.36 0.000024 -0.04 121.33 69. A(C 5,O 23,C 14) 122.81 -0.000308 0.15 122.96 70. D(C 9,C 3,C 2,H 0) -55.60 0.000274 -0.40 -56.00 71. D(C 9,C 3,C 2,H 1) 56.61 -0.000237 0.19 56.81 72. D(C 9,C 3,C 2,C 4) -179.67 0.000005 -0.08 -179.75 73. D(C 5,C 3,C 2,H 1) -123.27 -0.000235 0.18 -123.08 74. D(C 5,C 3,C 2,H 0) 124.52 0.000275 -0.41 124.11 75. D(C 5,C 3,C 2,C 4) 0.45 0.000007 -0.09 0.36 76. D(C 14,C 4,C 2,H 0) -124.54 -0.000288 0.43 -124.11 77. D(C 14,C 4,C 2,C 3) -0.46 -0.000011 0.11 -0.35 78. D(C 10,C 4,C 2,H 0) 55.56 -0.000285 0.41 55.97 79. D(C 14,C 4,C 2,H 1) 123.28 0.000255 -0.18 123.10 80. D(C 10,C 4,C 2,C 3) 179.64 -0.000008 0.09 179.73 81. D(C 10,C 4,C 2,H 1) -56.62 0.000258 -0.20 -56.83 82. D(C 6,C 5,C 3,C 9) -0.06 0.000003 -0.01 -0.07 83. D(C 6,C 5,C 3,C 2) 179.82 0.000000 -0.00 179.82 84. D(O 23,C 5,C 3,C 2) -0.17 0.000001 -0.00 -0.18 85. D(O 23,C 5,C 3,C 9) 179.94 0.000004 -0.01 179.93 86. D(H 15,C 6,C 5,O 23) 0.00 -0.000004 0.01 0.02 87. D(H 15,C 6,C 5,C 3) -180.00 -0.000003 0.02 -179.98 88. D(C 7,C 6,C 5,O 23) -179.97 -0.000001 -0.00 -179.97 89. D(C 7,C 6,C 5,C 3) 0.04 -0.000000 0.00 0.04 90. D(H 16,C 7,C 6,H 15) 0.04 -0.000001 0.00 0.04 91. D(H 16,C 7,C 6,C 5) -180.00 -0.000004 0.02 -179.98 92. D(C 8,C 7,C 6,H 15) -179.95 0.000000 -0.00 -179.96 93. D(C 8,C 7,C 6,C 5) 0.01 -0.000002 0.01 0.02 94. D(H 17,C 8,C 7,H 16) 0.02 0.000003 -0.02 0.00 95. D(H 17,C 8,C 7,C 6) -179.99 0.000002 -0.01 -180.00 96. D(C 9,C 8,C 7,H 16) 179.98 0.000003 -0.02 179.96 97. D(C 9,C 8,C 7,C 6) -0.03 0.000002 -0.01 -0.04 98. D(H 18,C 9,C 3,C 2) 0.12 0.000001 -0.00 0.12 99. D(C 8,C 9,C 3,C 5) 0.04 -0.000003 0.01 0.05 100. D(C 8,C 9,C 3,C 2) -179.84 -0.000001 0.00 -179.84 101. D(H 18,C 9,C 8,H 17) -0.00 -0.000000 0.00 0.00 102. D(H 18,C 9,C 8,C 7) -179.96 -0.000001 0.00 -179.95 103. D(C 3,C 9,C 8,H 17) 179.96 0.000001 -0.00 179.96 104. D(C 3,C 9,C 8,C 7) 0.01 0.000000 0.00 0.01 105. D(H 18,C 9,C 3,C 5) -179.99 -0.000001 0.01 -179.99 106. D(H 21,C 10,C 4,C 14) 179.98 -0.000001 0.00 179.98 107. D(H 21,C 10,C 4,C 2) -0.11 -0.000004 0.03 -0.09 108. D(C 11,C 10,C 4,C 14) -0.05 -0.000002 0.01 -0.05 109. D(C 11,C 10,C 4,C 2) 179.85 -0.000005 0.03 179.88 110. D(H 22,C 11,C 10,H 21) -0.03 -0.000001 0.00 -0.03 111. D(H 22,C 11,C 10,C 4) 180.00 0.000001 -0.00 180.00 112. D(C 12,C 11,C 10,H 21) 179.98 -0.000002 0.01 179.98 113. D(C 12,C 11,C 10,C 4) 0.01 -0.000000 0.00 0.01 114. D(H 19,C 12,C 11,H 22) -0.03 -0.000002 0.01 -0.02 115. D(H 19,C 12,C 11,C 10) 179.95 -0.000001 0.01 179.96 116. D(C 13,C 12,C 11,H 22) -179.96 -0.000000 0.00 -179.96 117. D(C 13,C 12,C 11,C 10) 0.03 0.000001 -0.00 0.02 118. D(H 20,C 13,C 12,H 19) -0.01 0.000002 -0.01 -0.02 119. D(H 20,C 13,C 12,C 11) 179.92 0.000000 0.00 179.92 120. D(C 14,C 13,C 12,H 19) -179.94 0.000002 -0.02 -179.96 121. D(C 14,C 13,C 12,C 11) -0.02 0.000001 -0.01 -0.02 122. D(O 23,C 14,C 13,H 20) 0.01 -0.000000 0.00 0.01 123. D(C 4,C 14,C 13,H 20) -179.96 -0.000002 0.01 -179.96 124. D(C 4,C 14,C 13,C 12) -0.03 -0.000003 0.02 -0.01 125. D(O 23,C 14,C 4,C 10) -179.91 0.000002 -0.01 -179.92 126. D(O 23,C 14,C 4,C 2) 0.18 0.000006 -0.04 0.15 127. D(O 23,C 14,C 13,C 12) 179.94 -0.000002 0.01 179.96 128. D(C 13,C 14,C 4,C 10) 0.06 0.000004 -0.02 0.05 129. D(C 13,C 14,C 4,C 2) -179.84 0.000007 -0.04 -179.88 130. D(C 5,O 23,C 14,C 4) 0.14 0.000002 -0.07 0.07 131. D(C 14,O 23,C 5,C 6) 179.86 -0.000005 0.09 179.95 132. D(C 14,O 23,C 5,C 3) -0.14 -0.000006 0.09 -0.06 133. D(C 5,O 23,C 14,C 13) -179.84 0.000001 -0.06 -179.90 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.061506 -0.688304 -0.832522 H -0.061731 -0.663900 0.893168 C 0.001602 0.001879 0.020575 C 1.314781 0.680923 0.013465 C -1.164346 0.911751 0.009620 C 1.376623 2.084250 0.005104 C 2.582661 2.787005 0.001735 C 3.751665 2.072988 0.006062 C 3.718082 0.673326 0.013164 C 2.514995 -0.007816 0.016845 C -2.471931 0.459519 0.008599 C -3.526699 1.353360 0.000572 C -3.300683 2.735044 -0.006989 C -2.019770 3.218652 -0.006967 C -0.965885 2.302996 0.001186 H 2.565869 3.869514 -0.004473 H 4.702133 2.591059 0.003954 H 4.647358 0.116937 0.016543 H 2.500836 -1.091510 0.023077 H -4.138527 3.420300 -0.013860 H -1.800264 4.278920 -0.013966 H -2.661927 -0.607534 0.014656 H -4.543337 0.980046 -0.000113 O 0.263739 2.830226 -0.000094 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.116230 -1.300706 -1.573238 1 H 1.0000 0 1.008 -0.116654 -1.254589 1.687843 2 C 6.0000 0 12.011 0.003027 0.003551 0.038882 3 C 6.0000 0 12.011 2.484576 1.286758 0.025445 4 C 6.0000 0 12.011 -2.200295 1.722960 0.018180 5 C 6.0000 0 12.011 2.601441 3.938662 0.009646 6 C 6.0000 0 12.011 4.880521 5.266675 0.003279 7 C 6.0000 0 12.011 7.089620 3.917379 0.011455 8 C 6.0000 0 12.011 7.026157 1.272401 0.024877 9 C 6.0000 0 12.011 4.752653 -0.014769 0.031832 10 C 6.0000 0 12.011 -4.671273 0.868365 0.016249 11 C 6.0000 0 12.011 -6.664494 2.557480 0.001082 12 C 6.0000 0 12.011 -6.237387 5.168484 -0.013207 13 C 6.0000 0 12.011 -3.816812 6.082371 -0.013166 14 C 6.0000 0 12.011 -1.825258 4.352032 0.002240 15 H 1.0000 0 1.008 4.848790 7.312321 -0.008453 16 H 1.0000 0 1.008 8.885743 4.896391 0.007472 17 H 1.0000 0 1.008 8.782235 0.220978 0.031261 18 H 1.0000 0 1.008 4.725895 -2.062655 0.043609 19 H 1.0000 0 1.008 -7.820683 6.463431 -0.026191 20 H 1.0000 0 1.008 -3.402005 8.085987 -0.026392 21 H 1.0000 0 1.008 -5.030314 -1.148073 0.027696 22 H 1.0000 0 1.008 -8.585663 1.852019 -0.000214 23 O 8.0000 0 15.999 0.498394 5.348353 -0.000178 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.725862345838 0.00000000 0.00000000 C 1 2 0 1.099140612256 38.28457739 0.00000000 C 3 1 2 1.478374409464 109.61429704 116.66645425 C 3 1 2 1.478993529367 109.59006163 243.35300166 C 4 3 1 1.404713939439 119.86765675 124.10711986 C 6 4 3 1.395851568795 122.75274235 179.82311723 C 7 6 4 1.369821616104 118.35383425 0.03622377 C 8 7 6 1.400082650284 120.04217233 0.02369918 C 9 8 7 1.382528317651 120.89168984 359.95522040 C 5 3 1 1.383579805589 122.95380976 55.96506614 C 11 5 3 1.382588229137 120.64270472 179.88319511 C 12 11 5 1.400068149546 120.98976949 0.00000000 C 13 12 11 1.369165932017 119.97367628 0.00000000 C 14 13 12 1.396125239298 118.33010051 0.00000000 H 7 6 4 1.082657110742 119.34082960 180.01735095 H 8 7 6 1.082492590380 119.98969963 180.02158098 H 9 8 7 1.083113483634 119.53636511 179.99975638 H 10 9 8 1.083804980014 120.26578110 180.04500842 H 13 12 11 1.082407986913 119.99002025 179.96080665 H 14 13 12 1.082774389755 122.37988677 179.91863335 H 11 5 3 1.083853408230 119.17342060 359.91200793 H 12 11 5 1.083013351090 119.55734312 179.99905175 O 15 14 13 1.337889363039 115.80540909 179.95666897 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.261407178481 0.00000000 0.00000000 C 1 2 0 2.077074739835 38.28457739 0.00000000 C 3 1 2 2.793722757284 109.61429704 116.66645425 C 3 1 2 2.794892724345 109.59006163 243.35300166 C 4 3 1 2.654524642041 119.86765675 124.10711986 C 6 4 3 2.637777188627 122.75274235 179.82311723 C 7 6 4 2.588587706762 118.35383425 0.03622377 C 8 7 6 2.645772773891 120.04217233 0.02369918 C 9 8 7 2.612599892752 120.89168984 359.95522040 C 5 3 1 2.614586916988 122.95380976 55.96506614 C 11 5 3 2.612713109053 120.64270472 179.88319511 C 12 11 5 2.645745371467 120.98976949 0.00000000 C 13 12 11 2.587348643408 119.97367628 0.00000000 C 14 13 12 2.638294350929 118.33010051 0.00000000 H 7 6 4 2.045925436244 119.34082960 180.01735095 H 8 7 6 2.045614537818 119.98969963 180.02158098 H 9 8 7 2.046787856026 119.53636511 179.99975638 H 10 9 8 2.048094594807 120.26578110 180.04500842 H 13 12 11 2.045454660435 119.99002025 179.96080665 H 14 13 12 2.046147061460 122.37988677 179.91863335 H 11 5 3 2.048186110871 119.17342060 359.91200793 H 12 11 5 2.046598632941 119.55734312 179.99905175 O 15 14 13 2.528244493630 115.80540909 179.95666897 ************************************************************ * 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 ... 5.969e-06 Time for diagonalization ... 0.040 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.067 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 31184 ( 0.0 sec) # of grid points (after weights+screening) ... 28280 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28280 Total number of batches ... 453 Average number of points per batch ... 62 Average number of grid points per atom ... 1178 Average number of shells per batch ... 117.97 (60.81%) Average number of basis functions per batch ... 309.17 (62.59%) Average number of large shells per batch ... 87.86 (74.48%) Average number of large basis fcns per batch ... 222.41 (71.94%) Maximum spatial batch extension ... 15.91, 22.36, 20.87 au Average spatial batch extension ... 0.46, 0.51, 0.51 au Time for grid setup = 0.135 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11320 ( 0.0 sec) # of grid points (after weights+screening) ... 10403 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10403 Total number of batches ... 174 Average number of points per batch ... 59 Average number of grid points per atom ... 433 Average number of shells per batch ... 127.00 (65.46%) Average number of basis functions per batch ... 335.09 (67.83%) Average number of large shells per batch ... 97.22 (76.55%) Average number of large basis fcns per batch ... 249.74 (74.53%) Maximum spatial batch extension ... 11.42, 16.14, 14.03 au Average spatial batch extension ... 0.54, 0.62, 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 ... 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) ... 14268 ( 0.0 sec) # of grid points (after weights+screening) ... 13081 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13081 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 545 Average number of shells per batch ... 123.96 (63.90%) Average number of basis functions per batch ... 325.32 (65.85%) Average number of large shells per batch ... 94.25 (76.03%) Average number of large basis fcns per batch ... 240.54 (73.94%) Maximum spatial batch extension ... 13.69, 18.34, 14.83 au Average spatial batch extension ... 0.53, 0.56, 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) 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) ... 27186 ( 0.0 sec) # of grid points (after weights+screening) ... 24740 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24740 Total number of batches ... 395 Average number of points per batch ... 62 Average number of grid points per atom ... 1031 Average number of shells per batch ... 118.88 (61.28%) Average number of basis functions per batch ... 311.59 (63.07%) Average number of large shells per batch ... 88.82 (74.72%) Average number of large basis fcns per batch ... 224.98 (72.20%) Maximum spatial batch extension ... 15.55, 21.17, 19.33 au Average spatial batch extension ... 0.51, 0.52, 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 = 0.437 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 718 GEPOL Volume ... 1463.1615 GEPOL Surface-area ... 766.7991 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -575.4065840768 0.000000000000 0.00018248 0.00000407 0.0005051 0.000911245 1 -575.4065907696 -0.000006692837 0.00032211 0.00000711 0.0004552 0.000820661 2 -575.4066012365 -0.000010466857 0.00051694 0.00001133 0.0003634 0.000661960 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 3 -575.40661394 -0.0000126995 0.000222 0.000222 0.000769 0.000017 *** Restarting incremental Fock matrix formation *** 4 -575.40662146 -0.0000075198 0.000077 0.000270 0.000242 0.000003 5 -575.40662105 0.0000004051 0.000179 0.000566 0.000151 0.000002 6 -575.40662169 -0.0000006352 0.000014 0.000250 0.000018 0.000000 7 -575.40662169 -0.0000000008 0.000018 0.000114 0.000012 0.000000 8 -575.40662170 -0.0000000136 0.000003 0.000065 0.000016 0.000000 9 -575.40662170 -0.0000000022 0.000004 0.000016 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 120908 ( 0.0 sec) # of grid points (after weights+screening) ... 107897 ( 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 ... 107897 Total number of batches ... 1698 Average number of points per batch ... 63 Average number of grid points per atom ... 4496 Average number of shells per batch ... 105.36 (54.31%) Average number of basis functions per batch ... 271.36 (54.93%) Average number of large shells per batch ... 76.83 (72.92%) Average number of large basis fcns per batch ... 190.14 (70.07%) Maximum spatial batch extension ... 16.30, 15.77, 17.84 au Average spatial batch extension ... 0.31, 0.34, 0.33 au Final grid set up in 0.7 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.000923795 Integrated number of electrons ... 94.999817366 Previous integrated no of electrons ... 95.012795846 Old exchange energy = -9.172546447 Eh New exchange energy = -9.172506861 Eh Exchange energy change after final integration = 0.000039586 Eh Total energy after final integration = -575.405658351 Eh Final COS-X integration done in = 10.014 sec Total Energy : -575.40565835 Eh -15657.58398 eV Last Energy change ... -2.9507e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthylium.gbw) **** **** DENSITY FILE WAS UPDATED (Xthylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthylium.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 : 0.756892 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006892 Total SCF time: 0 days 0 hours 1 min 15 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.405658350982 ------------------------- -------------------- ************************************************************ * 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 ... 24 Basis set dimensions ... 494 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 : -0.000030399 -0.000152763 0.000151055 2 H : -0.000034691 -0.000117936 -0.000087062 3 C : 0.000064537 0.000299924 -0.000056707 4 C : 0.000129308 -0.000380472 -0.000001468 5 C : -0.000158160 -0.000298032 0.000004425 6 C : -0.000147448 0.000082915 0.000017904 7 C : 0.000039175 0.000238604 -0.000000423 8 C : 0.000094673 -0.000087830 0.000002070 9 C : -0.000099627 -0.000110447 0.000003954 10 C : 0.000234754 0.000221140 -0.000010395 11 C : -0.000211104 0.000322994 -0.000017988 12 C : 0.000120341 -0.000020426 0.000000518 13 C : 0.000010101 0.000010639 -0.000006708 14 C : 0.000119449 0.000307040 -0.000007671 15 C : 0.000238742 0.000102019 0.000024689 16 H : 0.000348090 -0.000049605 -0.000005005 17 H : 0.000032538 -0.000049238 0.000000886 18 H : 0.000064380 0.000023071 0.000002725 19 H : -0.000216372 -0.000053436 0.000002860 20 H : 0.000083596 0.000105911 -0.000004702 21 H : -0.000203516 0.000079062 -0.000007628 22 H : 0.000186892 -0.000007690 -0.000001212 23 H : -0.000025047 0.000192505 -0.000005742 24 O : -0.000011096 -0.000575585 -0.000017467 Difference to translation invariance: : 0.0006291160 0.0000823619 -0.0000190897 Norm of the cartesian gradient ... 0.0012906080 RMS gradient ... 0.0001520996 MAX gradient ... 0.0005755852 ------- TIMINGS ------- Total SCF gradient time ... 18.268 sec One electron gradient .... 0.214 sec ( 1.2%) Prescreening matrices .... 0.209 sec ( 1.1%) RI-J Coulomb gradient .... 1.640 sec ( 9.0%) COSX gradient .... 10.108 sec ( 55.3%) XC gradient .... 4.127 sec ( 22.6%) CPCM gradient .... 1.348 sec ( 7.4%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.331 sec ( 7.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 133 Current Energy .... -575.405658351 Eh Current gradient norm .... 0.001290608 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 .... 0.999974452 Lowest eigenvalues of augmented Hessian: -0.000004915 0.014342485 0.017705958 0.020180936 0.021013230 Length of the computed step .... 0.007148305 The final length of the internal step .... 0.007148305 Converting the step to cartesian space: Initial RMS(Int)= 0.0006198367 Transforming coordinates: Iter 0: RMS(Cart)= 0.0010989658 RMS(Int)= 0.5448182155 Iter 1: RMS(Cart)= 0.0000008497 RMS(Int)= 0.0000006252 Iter 2: RMS(Cart)= 0.0000000016 RMS(Int)= 0.0000000011 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000349122 0.0000050000 NO RMS gradient 0.0001015593 0.0001000000 NO MAX gradient 0.0003764886 0.0003000000 NO RMS step 0.0006198367 0.0020000000 YES MAX step 0.0026539770 0.0040000000 YES ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.15 Max(Dihed) 0.14 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 2,H 1) 1.0994 0.000007 -0.0001 1.0993 2. B(C 2,H 0) 1.0991 -0.000015 -0.0001 1.0991 3. B(C 3,C 2) 1.4784 0.000183 0.0000 1.4784 4. B(C 4,C 2) 1.4790 0.000189 0.0000 1.4790 5. B(C 5,C 3) 1.4047 0.000107 -0.0000 1.4047 6. B(C 6,C 5) 1.3959 0.000376 -0.0002 1.3957 7. B(C 7,C 6) 1.3698 -0.000024 0.0000 1.3698 8. B(C 8,C 7) 1.4001 -0.000040 -0.0001 1.4000 9. B(C 9,C 8) 1.3825 -0.000000 0.0001 1.3827 10. B(C 9,C 3) 1.3838 -0.000091 -0.0001 1.3837 11. B(C 10,C 4) 1.3836 -0.000050 -0.0001 1.3835 12. B(C 11,C 10) 1.3826 -0.000006 0.0001 1.3827 13. B(C 12,C 11) 1.4001 -0.000038 -0.0001 1.4000 14. B(C 13,C 12) 1.3692 -0.000035 0.0000 1.3692 15. B(C 14,C 4) 1.4054 0.000113 -0.0000 1.4053 16. B(C 14,C 13) 1.3961 0.000349 -0.0001 1.3960 17. B(H 15,C 6) 1.0827 -0.000017 0.0000 1.0827 18. B(H 16,C 7) 1.0825 -0.000000 0.0000 1.0825 19. B(H 17,C 8) 1.0831 0.000003 0.0000 1.0831 20. B(H 18,C 9) 1.0838 0.000020 -0.0000 1.0838 21. B(H 19,C 12) 1.0824 0.000001 -0.0000 1.0824 22. B(H 20,C 13) 1.0828 -0.000014 0.0000 1.0828 23. B(H 21,C 10) 1.0839 0.000023 -0.0000 1.0838 24. B(H 22,C 11) 1.0830 0.000003 -0.0000 1.0830 25. B(O 23,C 14) 1.3379 -0.000159 0.0001 1.3380 26. B(O 23,C 5) 1.3398 -0.000155 0.0001 1.3399 27. A(H 1,C 2,C 4) 109.45 -0.000006 -0.02 109.44 28. A(H 0,C 2,C 3) 109.61 0.000022 -0.03 109.58 29. A(H 0,C 2,H 1) 103.44 -0.000123 0.15 103.59 30. A(H 0,C 2,C 4) 109.59 0.000012 -0.03 109.56 31. A(H 1,C 2,C 3) 109.46 0.000016 -0.02 109.44 32. A(C 3,C 2,C 4) 114.69 0.000060 -0.03 114.66 33. A(C 5,C 3,C 9) 117.33 -0.000083 -0.01 117.32 34. A(C 2,C 3,C 9) 122.81 0.000150 -0.01 122.80 35. A(C 2,C 3,C 5) 119.87 -0.000067 0.02 119.88 36. A(C 2,C 4,C 14) 119.85 -0.000080 0.02 119.87 37. A(C 2,C 4,C 10) 122.95 0.000152 -0.00 122.95 38. A(C 10,C 4,C 14) 117.20 -0.000072 -0.01 117.18 39. A(C 6,C 5,O 23) 115.94 0.000126 -0.02 115.91 40. A(C 3,C 5,O 23) 121.31 -0.000141 0.01 121.33 41. A(C 3,C 5,C 6) 122.75 0.000015 0.01 122.76 42. A(C 7,C 6,H 15) 122.31 -0.000238 0.09 122.39 43. A(C 5,C 6,H 15) 119.34 0.000337 -0.10 119.24 44. A(C 5,C 6,C 7) 118.35 -0.000099 0.01 118.36 45. A(C 8,C 7,H 16) 119.97 0.000010 -0.00 119.97 46. A(C 6,C 7,H 16) 119.99 -0.000044 0.02 120.01 47. A(C 6,C 7,C 8) 120.04 0.000034 -0.02 120.03 48. A(C 9,C 8,H 17) 119.57 0.000097 -0.04 119.54 49. A(C 7,C 8,H 17) 119.54 -0.000132 0.03 119.56 50. A(C 7,C 8,C 9) 120.89 0.000035 0.01 120.90 51. A(C 8,C 9,H 18) 120.27 0.000157 -0.05 120.21 52. A(C 3,C 9,H 18) 119.10 -0.000254 0.05 119.16 53. A(C 3,C 9,C 8) 120.63 0.000097 -0.00 120.63 54. A(C 11,C 10,H 21) 120.18 0.000167 -0.05 120.13 55. A(C 4,C 10,H 21) 119.17 -0.000246 0.05 119.23 56. A(C 4,C 10,C 11) 120.64 0.000079 -0.00 120.64 57. A(C 12,C 11,H 22) 119.45 -0.000135 0.03 119.48 58. A(C 10,C 11,H 22) 119.56 0.000110 -0.04 119.52 59. A(C 10,C 11,C 12) 120.99 0.000024 0.01 121.00 60. A(C 11,C 12,H 19) 119.99 0.000010 -0.00 119.99 61. A(C 11,C 12,C 13) 119.97 0.000061 -0.02 119.95 62. A(C 13,C 12,H 19) 120.04 -0.000071 0.02 120.06 63. A(C 12,C 13,C 14) 118.33 -0.000103 0.01 118.34 64. A(C 14,C 13,H 20) 119.29 0.000338 -0.10 119.19 65. A(C 12,C 13,H 20) 122.38 -0.000235 0.09 122.47 66. A(C 4,C 14,C 13) 122.87 0.000011 0.01 122.88 67. A(C 13,C 14,O 23) 115.81 0.000120 -0.03 115.78 68. A(C 4,C 14,O 23) 121.33 -0.000131 0.02 121.34 69. A(C 5,O 23,C 14) 122.96 0.000360 -0.03 122.92 70. D(C 9,C 3,C 2,H 0) -56.00 0.000078 -0.13 -56.13 71. D(C 9,C 3,C 2,H 1) 56.81 -0.000048 0.02 56.83 72. D(C 9,C 3,C 2,C 4) -179.75 0.000001 -0.04 -179.79 73. D(C 5,C 3,C 2,H 1) -123.09 -0.000046 0.02 -123.07 74. D(C 5,C 3,C 2,H 0) 124.11 0.000080 -0.13 123.97 75. D(C 5,C 3,C 2,C 4) 0.36 0.000003 -0.05 0.31 76. D(C 14,C 4,C 2,H 0) -124.11 -0.000086 0.14 -123.97 77. D(C 14,C 4,C 2,C 3) -0.35 -0.000004 0.05 -0.29 78. D(C 10,C 4,C 2,H 0) 55.97 -0.000085 0.13 56.10 79. D(C 14,C 4,C 2,H 1) 123.10 0.000057 -0.01 123.09 80. D(C 10,C 4,C 2,C 3) 179.73 -0.000003 0.04 179.77 81. D(C 10,C 4,C 2,H 1) -56.83 0.000057 -0.02 -56.85 82. D(C 6,C 5,C 3,C 9) -0.07 -0.000001 0.00 -0.07 83. D(C 6,C 5,C 3,C 2) 179.82 -0.000002 0.01 179.83 84. D(O 23,C 5,C 3,C 2) -0.17 -0.000002 0.02 -0.16 85. D(O 23,C 5,C 3,C 9) 179.93 -0.000001 0.01 179.94 86. D(H 15,C 6,C 5,O 23) 0.02 -0.000001 -0.00 0.01 87. D(H 15,C 6,C 5,C 3) -179.98 -0.000000 0.00 -179.98 88. D(C 7,C 6,C 5,O 23) -179.97 -0.000000 -0.00 -179.97 89. D(C 7,C 6,C 5,C 3) 0.04 0.000000 -0.00 0.04 90. D(H 16,C 7,C 6,H 15) 0.04 0.000001 -0.00 0.04 91. D(H 16,C 7,C 6,C 5) -179.98 0.000000 0.00 -179.98 92. D(C 8,C 7,C 6,H 15) -179.96 0.000001 -0.01 -179.96 93. D(C 8,C 7,C 6,C 5) 0.02 0.000001 -0.00 0.02 94. D(H 17,C 8,C 7,H 16) 0.00 -0.000001 -0.00 0.00 95. D(H 17,C 8,C 7,C 6) 180.00 -0.000001 0.00 180.00 96. D(C 9,C 8,C 7,H 16) 179.96 -0.000000 -0.00 179.96 97. D(C 9,C 8,C 7,C 6) -0.04 -0.000001 0.00 -0.04 98. D(H 18,C 9,C 3,C 2) 0.12 0.000003 -0.01 0.11 99. D(C 8,C 9,C 3,C 5) 0.05 0.000001 -0.00 0.05 100. D(C 8,C 9,C 3,C 2) -179.84 0.000003 -0.01 -179.85 101. D(H 18,C 9,C 8,H 17) 0.00 -0.000000 -0.00 -0.00 102. D(H 18,C 9,C 8,C 7) -179.95 -0.000000 -0.00 -179.96 103. D(C 3,C 9,C 8,H 17) 179.96 0.000000 0.00 179.96 104. D(C 3,C 9,C 8,C 7) 0.01 0.000000 0.00 0.01 105. D(H 18,C 9,C 3,C 5) -179.99 0.000001 -0.00 -179.99 106. D(H 21,C 10,C 4,C 14) 179.98 -0.000002 0.00 179.99 107. D(H 21,C 10,C 4,C 2) -0.09 -0.000003 0.01 -0.08 108. D(C 11,C 10,C 4,C 14) -0.05 -0.000002 0.01 -0.04 109. D(C 11,C 10,C 4,C 2) 179.88 -0.000002 0.01 179.90 110. D(H 22,C 11,C 10,H 21) -0.03 0.000000 0.00 -0.03 111. D(H 22,C 11,C 10,C 4) 180.00 -0.000000 0.00 180.00 112. D(C 12,C 11,C 10,H 21) 179.98 0.000001 0.00 179.98 113. D(C 12,C 11,C 10,C 4) 0.01 0.000001 -0.00 0.01 114. D(H 19,C 12,C 11,H 22) -0.02 0.000002 -0.00 -0.03 115. D(H 19,C 12,C 11,C 10) 179.96 0.000001 -0.00 179.96 116. D(C 13,C 12,C 11,H 22) -179.96 0.000002 -0.00 -179.97 117. D(C 13,C 12,C 11,C 10) 0.02 0.000001 -0.00 0.02 118. D(H 20,C 13,C 12,H 19) -0.02 -0.000001 0.00 -0.02 119. D(H 20,C 13,C 12,C 11) 179.92 -0.000001 0.00 179.92 120. D(C 14,C 13,C 12,H 19) -179.96 -0.000001 -0.00 -179.96 121. D(C 14,C 13,C 12,C 11) -0.02 -0.000002 0.00 -0.02 122. D(O 23,C 14,C 13,H 20) 0.01 -0.000003 0.01 0.03 123. D(C 4,C 14,C 13,H 20) -179.96 -0.000000 0.00 -179.96 124. D(C 4,C 14,C 13,C 12) -0.01 0.000000 0.00 -0.01 125. D(O 23,C 14,C 4,C 10) -179.92 0.000004 -0.02 -179.94 126. D(O 23,C 14,C 4,C 2) 0.15 0.000005 -0.03 0.12 127. D(O 23,C 14,C 13,C 12) 179.96 -0.000003 0.01 179.97 128. D(C 13,C 14,C 4,C 10) 0.05 0.000002 -0.01 0.04 129. D(C 13,C 14,C 4,C 2) -179.88 0.000002 -0.01 -179.90 130. D(C 5,O 23,C 14,C 4) 0.07 -0.000004 -0.01 0.06 131. D(C 14,O 23,C 5,C 6) 179.95 0.000003 0.02 179.96 132. D(C 14,O 23,C 5,C 3) -0.05 0.000003 0.01 -0.04 133. D(C 5,O 23,C 14,C 13) -179.90 -0.000002 -0.02 -179.92 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.061309 -0.686913 -0.834578 H -0.061612 -0.663898 0.892806 C 0.001570 0.001400 0.019969 C 1.314603 0.680798 0.013319 C -1.164195 0.911532 0.009482 C 1.376517 2.084080 0.004817 C 2.582346 2.786878 0.001627 C 3.751536 2.073138 0.006308 C 3.717921 0.673545 0.013620 C 2.514806 -0.007816 0.017109 C -2.471756 0.459519 0.008983 C -3.526496 1.353597 0.001102 C -3.300564 2.735220 -0.006825 C -2.019489 3.218456 -0.007238 C -0.965827 2.302757 0.000798 H 2.563631 3.869379 -0.004664 H 4.702030 2.591162 0.004379 H 4.646917 0.116689 0.017318 H 2.501751 -1.091508 0.023499 H -4.138483 3.420383 -0.013584 H -1.798078 4.278343 -0.014445 H -2.662888 -0.607309 0.015321 H -4.542936 0.979743 0.000844 O 0.263745 2.830453 -0.000623 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.115856 -1.298077 -1.577125 1 H 1.0000 0 1.008 -0.116429 -1.254585 1.687158 2 C 6.0000 0 12.011 0.002966 0.002646 0.037736 3 C 6.0000 0 12.011 2.484240 1.286522 0.025169 4 C 6.0000 0 12.011 -2.200009 1.722546 0.017918 5 C 6.0000 0 12.011 2.601241 3.938340 0.009102 6 C 6.0000 0 12.011 4.879926 5.266437 0.003074 7 C 6.0000 0 12.011 7.089375 3.917664 0.011920 8 C 6.0000 0 12.011 7.025853 1.272816 0.025738 9 C 6.0000 0 12.011 4.752294 -0.014770 0.032332 10 C 6.0000 0 12.011 -4.670943 0.868365 0.016975 11 C 6.0000 0 12.011 -6.664111 2.557927 0.002083 12 C 6.0000 0 12.011 -6.237162 5.168818 -0.012898 13 C 6.0000 0 12.011 -3.816281 6.082001 -0.013678 14 C 6.0000 0 12.011 -1.825149 4.351580 0.001508 15 H 1.0000 0 1.008 4.844561 7.312067 -0.008814 16 H 1.0000 0 1.008 8.885548 4.896587 0.008274 17 H 1.0000 0 1.008 8.781400 0.220511 0.032726 18 H 1.0000 0 1.008 4.727624 -2.062651 0.044406 19 H 1.0000 0 1.008 -7.820600 6.463588 -0.025671 20 H 1.0000 0 1.008 -3.397874 8.084896 -0.027297 21 H 1.0000 0 1.008 -5.032130 -1.147648 0.028952 22 H 1.0000 0 1.008 -8.584905 1.851446 0.001596 23 O 8.0000 0 15.999 0.498406 5.348781 -0.001178 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.727537377069 0.00000000 0.00000000 C 1 2 0 1.099081256170 38.20759018 0.00000000 C 3 1 2 1.478405594514 109.57923159 116.70136305 C 3 1 2 1.479005239228 109.55885339 243.30681678 C 4 3 1 1.404672359122 119.88541766 123.97319568 C 6 4 3 1.395692475531 122.76161009 179.83456834 C 7 6 4 1.369836589345 118.36185180 0.03496248 C 8 7 6 1.400015896947 120.02696935 0.00000000 C 9 8 7 1.382661386161 120.90033306 359.95740532 C 5 3 1 1.383485941002 122.94964097 56.09799374 C 11 5 3 1.382719009920 120.64258390 179.89653301 C 12 11 5 1.399997271016 121.00105141 0.00000000 C 13 12 11 1.369186192487 119.95377623 0.00000000 C 14 13 12 1.395984692608 118.33960724 0.00000000 H 7 6 4 1.082680692853 119.24493926 180.01988330 H 8 7 6 1.082493009531 120.00647971 180.02351487 H 9 8 7 1.083113540755 119.56392099 180.00200305 H 10 9 8 1.083789455682 120.21469070 180.04449196 H 13 12 11 1.082405814860 119.98673262 179.96013794 H 14 13 12 1.082790042909 122.46581455 179.92350334 H 11 5 3 1.083833082882 119.22645365 359.92476170 H 12 11 5 1.083013157383 119.51852339 179.99979147 O 15 14 13 1.338025387548 115.77883267 179.97062971 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.264572528774 0.00000000 0.00000000 C 1 2 0 2.076962573088 38.20759018 0.00000000 C 3 1 2 2.793781688489 109.57923159 116.70136305 C 3 1 2 2.794914852776 109.55885339 243.30681678 C 4 3 1 2.654446066630 119.88541766 123.97319568 C 6 4 3 2.637476545929 122.76161009 179.83456834 C 7 6 4 2.588616002086 118.36185180 0.03496248 C 8 7 6 2.645646628366 120.02696935 0.00000000 C 9 8 7 2.612851355792 120.90033306 359.95740532 C 5 3 1 2.614409538624 122.94964097 56.09799374 C 11 5 3 2.612960248915 120.64258390 179.89653301 C 12 11 5 2.645611430457 121.00105141 0.00000000 C 13 12 11 2.587386930147 119.95377623 0.00000000 C 14 13 12 2.638028756175 118.33960724 0.00000000 H 7 6 4 2.045969999976 119.24493926 180.01988330 H 8 7 6 2.045615329897 120.00647971 180.02351487 H 9 8 7 2.046787963969 119.56392099 180.00200305 H 10 9 8 2.048065258070 120.21469070 180.04449196 H 13 12 11 2.045450555849 119.98673262 179.96013794 H 14 13 12 2.046176641635 122.46581455 179.92350334 H 11 5 3 2.048147701531 119.22645365 359.92476170 H 12 11 5 2.046598266888 119.51852339 179.99979147 O 15 14 13 2.528501542700 115.77883267 179.97062971 ************************************************************ * 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 ... 5.968e-06 Time for diagonalization ... 0.038 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.064 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 31184 ( 0.0 sec) # of grid points (after weights+screening) ... 28281 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28281 Total number of batches ... 454 Average number of points per batch ... 62 Average number of grid points per atom ... 1178 Average number of shells per batch ... 118.05 (60.85%) Average number of basis functions per batch ... 309.43 (62.64%) Average number of large shells per batch ... 88.03 (74.57%) Average number of large basis fcns per batch ... 222.72 (71.98%) Maximum spatial batch extension ... 15.91, 22.36, 20.86 au Average spatial batch extension ... 0.46, 0.51, 0.51 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) ... 11320 ( 0.0 sec) # of grid points (after weights+screening) ... 10404 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10404 Total number of batches ... 174 Average number of points per batch ... 59 Average number of grid points per atom ... 434 Average number of shells per batch ... 126.91 (65.42%) Average number of basis functions per batch ... 334.74 (67.76%) Average number of large shells per batch ... 97.22 (76.60%) Average number of large basis fcns per batch ... 249.65 (74.58%) Maximum spatial batch extension ... 11.42, 16.14, 14.03 au Average spatial batch extension ... 0.54, 0.62, 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 ... 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) ... 14268 ( 0.0 sec) # of grid points (after weights+screening) ... 13080 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13080 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 545 Average number of shells per batch ... 123.96 (63.90%) Average number of basis functions per batch ... 325.32 (65.85%) Average number of large shells per batch ... 94.29 (76.06%) Average number of large basis fcns per batch ... 240.71 (73.99%) Maximum spatial batch extension ... 13.69, 18.34, 14.83 au Average spatial batch extension ... 0.54, 0.57, 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) ... 27186 ( 0.0 sec) # of grid points (after weights+screening) ... 24740 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24740 Total number of batches ... 396 Average number of points per batch ... 62 Average number of grid points per atom ... 1031 Average number of shells per batch ... 118.84 (61.26%) Average number of basis functions per batch ... 311.39 (63.03%) Average number of large shells per batch ... 88.80 (74.72%) Average number of large basis fcns per batch ... 224.73 (72.17%) Maximum spatial batch extension ... 15.55, 21.17, 19.33 au Average spatial batch extension ... 0.51, 0.52, 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 = 0.438 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 718 GEPOL Volume ... 1463.2590 GEPOL Surface-area ... 766.8516 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -575.40661500 -575.4066149990 0.000110 0.000110 0.000036 0.000001 *** Restarting incremental Fock matrix formation *** 1 -575.40661525 -0.0000002541 0.000099 0.000558 0.000328 0.000007 2 -575.40661637 -0.0000011141 0.000021 0.000077 0.000030 0.000001 3 -575.40661634 0.0000000287 0.000045 0.000160 0.000024 0.000000 4 -575.40661639 -0.0000000527 0.000004 0.000046 0.000007 0.000000 5 -575.40661639 0.0000000043 0.000005 0.000024 0.000005 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) ... 120908 ( 0.0 sec) # of grid points (after weights+screening) ... 107897 ( 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 ... 107897 Total number of batches ... 1699 Average number of points per batch ... 63 Average number of grid points per atom ... 4496 Average number of shells per batch ... 105.10 (54.17%) Average number of basis functions per batch ... 270.41 (54.74%) Average number of large shells per batch ... 76.57 (72.85%) Average number of large basis fcns per batch ... 189.42 (70.05%) Maximum spatial batch extension ... 16.05, 17.46, 16.56 au Average spatial batch extension ... 0.32, 0.34, 0.33 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.000913638 Integrated number of electrons ... 94.999816819 Previous integrated no of electrons ... 95.012721313 Old exchange energy = -9.172569122 Eh New exchange energy = -9.172529776 Eh Exchange energy change after final integration = 0.000039347 Eh Total energy after final integration = -575.405663411 Eh Final COS-X integration done in = 10.026 sec Total Energy : -575.40566341 Eh -15657.58412 eV Last Energy change ... -8.5979e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (Xthylium.gbw) **** **** DENSITY FILE WAS UPDATED (Xthylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthylium.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 : 0.756896 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006896 Total SCF time: 0 days 0 hours 0 min 53 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.405663411284 ------------------------- -------------------- ************************************************************ * 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 ... 24 Basis set dimensions ... 494 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 : -0.000023241 -0.000013084 0.000062462 2 H : -0.000014617 0.000019995 0.000001929 3 C : 0.000040113 0.000064256 -0.000061951 4 C : 0.000119536 -0.000316459 0.000001437 5 C : -0.000141868 -0.000266326 0.000007593 6 C : -0.000045839 0.000083979 0.000015198 7 C : 0.000077904 0.000159384 -0.000002064 8 C : 0.000075492 -0.000148519 -0.000000129 9 C : -0.000024252 -0.000022441 0.000005219 10 C : 0.000065933 0.000137766 -0.000007063 11 C : -0.000053452 0.000231335 -0.000013212 12 C : 0.000074204 0.000079175 -0.000001149 13 C : 0.000005075 -0.000035429 -0.000006593 14 C : 0.000071317 0.000242692 -0.000006636 15 C : 0.000139127 0.000105136 0.000011361 16 H : 0.000173426 -0.000045209 -0.000003958 17 H : 0.000040586 -0.000063211 0.000002141 18 H : 0.000031969 -0.000028073 0.000002354 19 H : -0.000116806 -0.000048747 0.000002874 20 H : 0.000068294 0.000086148 -0.000004336 21 H : -0.000036500 0.000048583 -0.000005991 22 H : 0.000092755 0.000017173 -0.000001370 23 H : -0.000002906 0.000134639 -0.000004382 24 O : 0.000015999 -0.000333846 -0.000009965 Difference to translation invariance: : 0.0006322491 0.0000889175 -0.0000162306 Norm of the cartesian gradient ... 0.0008294647 RMS gradient ... 0.0000977534 MAX gradient ... 0.0003338464 ------- TIMINGS ------- Total SCF gradient time ... 18.575 sec One electron gradient .... 0.217 sec ( 1.2%) Prescreening matrices .... 0.209 sec ( 1.1%) RI-J Coulomb gradient .... 1.705 sec ( 9.2%) COSX gradient .... 10.147 sec ( 54.6%) XC gradient .... 4.359 sec ( 23.5%) CPCM gradient .... 1.355 sec ( 7.3%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.1%) Potential .... 1.338 sec ( 7.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 133 Current Energy .... -575.405663411 Eh Current gradient norm .... 0.000829465 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 .... 0.999983935 Lowest eigenvalues of augmented Hessian: -0.000002016 0.013807251 0.017120276 0.020178129 0.021018786 Length of the computed step .... 0.005668421 The final length of the internal step .... 0.005668421 Converting the step to cartesian space: Initial RMS(Int)= 0.0004915145 Transforming coordinates: Iter 0: RMS(Cart)= 0.0009470699 RMS(Int)= 0.5448203564 Iter 1: RMS(Cart)= 0.0000004986 RMS(Int)= 0.0000003146 Iter 2: RMS(Cart)= 0.0000000006 RMS(Int)= 0.0000000005 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000050603 0.0000050000 NO RMS gradient 0.0000570245 0.0001000000 YES MAX gradient 0.0002239188 0.0003000000 YES RMS step 0.0004915145 0.0020000000 YES MAX step 0.0020008145 0.0040000000 YES ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.06 Max(Dihed) 0.11 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 2,H 1) 1.0993 -0.000008 -0.0000 1.0993 2. B(C 2,H 0) 1.0991 -0.000034 0.0001 1.0991 3. B(C 3,C 2) 1.4784 0.000108 -0.0001 1.4783 4. B(C 4,C 2) 1.4790 0.000109 -0.0001 1.4789 5. B(C 5,C 3) 1.4047 0.000096 -0.0001 1.4045 6. B(C 6,C 5) 1.3957 0.000204 -0.0002 1.3954 7. B(C 7,C 6) 1.3698 0.000014 -0.0000 1.3698 8. B(C 8,C 7) 1.4000 -0.000061 0.0000 1.4001 9. B(C 9,C 8) 1.3827 0.000024 0.0000 1.3827 10. B(C 9,C 3) 1.3837 -0.000103 0.0001 1.3838 11. B(C 10,C 4) 1.3835 -0.000080 0.0001 1.3835 12. B(C 11,C 10) 1.3827 0.000015 0.0000 1.3828 13. B(C 12,C 11) 1.4000 -0.000061 0.0000 1.4000 14. B(C 13,C 12) 1.3692 0.000008 -0.0000 1.3692 15. B(C 14,C 4) 1.4053 0.000104 -0.0001 1.4052 16. B(C 14,C 13) 1.3960 0.000193 -0.0002 1.3958 17. B(H 15,C 6) 1.0827 -0.000010 0.0000 1.0827 18. B(H 16,C 7) 1.0825 -0.000000 0.0000 1.0825 19. B(H 17,C 8) 1.0831 0.000001 -0.0000 1.0831 20. B(H 18,C 9) 1.0838 0.000014 -0.0000 1.0838 21. B(H 19,C 12) 1.0824 0.000000 -0.0000 1.0824 22. B(H 20,C 13) 1.0828 -0.000010 0.0000 1.0828 23. B(H 21,C 10) 1.0838 0.000015 -0.0000 1.0838 24. B(H 22,C 11) 1.0830 0.000002 -0.0000 1.0830 25. B(O 23,C 14) 1.3380 -0.000090 0.0002 1.3382 26. B(O 23,C 5) 1.3399 -0.000091 0.0002 1.3401 27. A(H 1,C 2,C 4) 109.44 -0.000027 0.01 109.44 28. A(H 0,C 2,C 3) 109.58 0.000001 -0.02 109.56 29. A(H 0,C 2,H 1) 103.59 -0.000009 0.06 103.66 30. A(H 0,C 2,C 4) 109.56 -0.000019 -0.01 109.55 31. A(H 1,C 2,C 3) 109.43 -0.000017 -0.00 109.43 32. A(C 3,C 2,C 4) 114.66 0.000064 -0.02 114.63 33. A(C 5,C 3,C 9) 117.32 -0.000062 0.01 117.33 34. A(C 2,C 3,C 9) 122.80 0.000117 -0.02 122.77 35. A(C 2,C 3,C 5) 119.89 -0.000055 0.02 119.90 36. A(C 2,C 4,C 14) 119.87 -0.000068 0.02 119.89 37. A(C 2,C 4,C 10) 122.95 0.000131 -0.02 122.93 38. A(C 10,C 4,C 14) 117.18 -0.000062 0.01 117.19 39. A(C 6,C 5,O 23) 115.91 0.000060 -0.02 115.90 40. A(C 3,C 5,O 23) 121.33 -0.000087 0.02 121.35 41. A(C 3,C 5,C 6) 122.76 0.000028 -0.00 122.76 42. A(C 7,C 6,H 15) 122.39 -0.000071 0.05 122.44 43. A(C 5,C 6,H 15) 119.24 0.000147 -0.06 119.18 44. A(C 5,C 6,C 7) 118.36 -0.000077 0.02 118.38 45. A(C 8,C 7,H 16) 119.97 0.000001 -0.00 119.97 46. A(C 6,C 7,H 16) 120.01 -0.000020 0.01 120.02 47. A(C 6,C 7,C 8) 120.03 0.000018 -0.01 120.02 48. A(C 9,C 8,H 17) 119.54 0.000036 -0.02 119.51 49. A(C 7,C 8,H 17) 119.56 -0.000068 0.02 119.59 50. A(C 7,C 8,C 9) 120.90 0.000032 -0.00 120.90 51. A(C 8,C 9,H 18) 120.21 0.000073 -0.04 120.18 52. A(C 3,C 9,H 18) 119.16 -0.000134 0.04 119.20 53. A(C 3,C 9,C 8) 120.63 0.000061 -0.01 120.62 54. A(C 11,C 10,H 21) 120.13 0.000080 -0.04 120.09 55. A(C 4,C 10,H 21) 119.23 -0.000134 0.04 119.27 56. A(C 4,C 10,C 11) 120.64 0.000055 -0.01 120.64 57. A(C 12,C 11,H 22) 119.48 -0.000074 0.02 119.50 58. A(C 10,C 11,H 22) 119.52 0.000044 -0.02 119.49 59. A(C 10,C 11,C 12) 121.00 0.000029 0.00 121.00 60. A(C 11,C 12,H 19) 119.99 -0.000001 -0.00 119.99 61. A(C 11,C 12,C 13) 119.95 0.000032 -0.01 119.94 62. A(C 13,C 12,H 19) 120.06 -0.000031 0.01 120.07 63. A(C 12,C 13,C 14) 118.34 -0.000081 0.02 118.36 64. A(C 14,C 13,H 20) 119.19 0.000153 -0.06 119.13 65. A(C 12,C 13,H 20) 122.47 -0.000072 0.05 122.51 66. A(C 4,C 14,C 13) 122.88 0.000028 -0.00 122.88 67. A(C 13,C 14,O 23) 115.78 0.000049 -0.02 115.76 68. A(C 4,C 14,O 23) 121.34 -0.000077 0.02 121.36 69. A(C 5,O 23,C 14) 122.92 0.000224 -0.05 122.87 70. D(C 9,C 3,C 2,H 0) -56.13 0.000022 -0.09 -56.22 71. D(C 9,C 3,C 2,H 1) 56.83 0.000003 -0.03 56.80 72. D(C 9,C 3,C 2,C 4) -179.79 -0.000000 -0.04 -179.83 73. D(C 5,C 3,C 2,H 1) -123.07 0.000005 -0.05 -123.12 74. D(C 5,C 3,C 2,H 0) 123.97 0.000025 -0.11 123.86 75. D(C 5,C 3,C 2,C 4) 0.31 0.000002 -0.06 0.25 76. D(C 14,C 4,C 2,H 0) -123.97 -0.000034 0.11 -123.85 77. D(C 14,C 4,C 2,C 3) -0.30 -0.000001 0.06 -0.24 78. D(C 10,C 4,C 2,H 0) 56.10 -0.000034 0.11 56.21 79. D(C 14,C 4,C 2,H 1) 123.09 0.000001 0.04 123.13 80. D(C 10,C 4,C 2,C 3) 179.77 -0.000001 0.05 179.82 81. D(C 10,C 4,C 2,H 1) -56.85 0.000001 0.04 -56.81 82. D(C 6,C 5,C 3,C 9) -0.07 -0.000001 0.01 -0.06 83. D(C 6,C 5,C 3,C 2) 179.83 -0.000003 0.02 179.86 84. D(O 23,C 5,C 3,C 2) -0.16 -0.000003 0.03 -0.13 85. D(O 23,C 5,C 3,C 9) 179.94 -0.000001 0.01 179.94 86. D(H 15,C 6,C 5,O 23) 0.01 0.000000 -0.00 0.01 87. D(H 15,C 6,C 5,C 3) -179.98 0.000000 -0.00 -179.98 88. D(C 7,C 6,C 5,O 23) -179.97 -0.000000 -0.00 -179.98 89. D(C 7,C 6,C 5,C 3) 0.03 -0.000000 -0.00 0.03 90. D(H 16,C 7,C 6,H 15) 0.04 0.000001 -0.00 0.04 91. D(H 16,C 7,C 6,C 5) -179.98 0.000001 -0.00 -179.98 92. D(C 8,C 7,C 6,H 15) -179.96 0.000000 -0.00 -179.97 93. D(C 8,C 7,C 6,C 5) 0.02 0.000001 -0.00 0.02 94. D(H 17,C 8,C 7,H 16) 0.00 -0.000001 0.00 0.00 95. D(H 17,C 8,C 7,C 6) -180.00 -0.000001 0.00 -179.99 96. D(C 9,C 8,C 7,H 16) 179.96 -0.000001 0.00 179.96 97. D(C 9,C 8,C 7,C 6) -0.04 -0.000001 0.00 -0.04 98. D(H 18,C 9,C 3,C 2) 0.11 0.000003 -0.02 0.09 99. D(C 8,C 9,C 3,C 5) 0.05 0.000001 -0.00 0.04 100. D(C 8,C 9,C 3,C 2) -179.85 0.000003 -0.02 -179.87 101. D(H 18,C 9,C 8,H 17) -0.00 0.000000 -0.00 -0.00 102. D(H 18,C 9,C 8,C 7) -179.96 -0.000000 -0.00 -179.96 103. D(C 3,C 9,C 8,H 17) 179.96 0.000000 -0.00 179.96 104. D(C 3,C 9,C 8,C 7) 0.01 -0.000000 -0.00 0.01 105. D(H 18,C 9,C 3,C 5) -179.99 0.000001 -0.00 -179.99 106. D(H 21,C 10,C 4,C 14) 179.99 -0.000002 0.01 180.00 107. D(H 21,C 10,C 4,C 2) -0.08 -0.000002 0.02 -0.06 108. D(C 11,C 10,C 4,C 14) -0.04 -0.000001 0.01 -0.03 109. D(C 11,C 10,C 4,C 2) 179.90 -0.000002 0.01 179.91 110. D(H 22,C 11,C 10,H 21) -0.03 0.000001 -0.00 -0.03 111. D(H 22,C 11,C 10,C 4) 180.00 -0.000000 0.00 180.00 112. D(C 12,C 11,C 10,H 21) 179.98 0.000001 -0.00 179.98 113. D(C 12,C 11,C 10,C 4) 0.01 -0.000000 0.00 0.01 114. D(H 19,C 12,C 11,H 22) -0.03 0.000002 -0.01 -0.03 115. D(H 19,C 12,C 11,C 10) 179.96 0.000002 -0.01 179.95 116. D(C 13,C 12,C 11,H 22) -179.97 0.000001 -0.01 -179.97 117. D(C 13,C 12,C 11,C 10) 0.02 0.000001 -0.01 0.01 118. D(H 20,C 13,C 12,H 19) -0.02 -0.000000 0.00 -0.02 119. D(H 20,C 13,C 12,C 11) 179.92 0.000000 0.00 179.93 120. D(C 14,C 13,C 12,H 19) -179.96 -0.000001 0.00 -179.96 121. D(C 14,C 13,C 12,C 11) -0.02 -0.000001 0.00 -0.02 122. D(O 23,C 14,C 13,H 20) 0.03 -0.000001 0.01 0.04 123. D(C 4,C 14,C 13,H 20) -179.96 -0.000002 0.01 -179.95 124. D(C 4,C 14,C 13,C 12) -0.01 -0.000001 0.01 -0.00 125. D(O 23,C 14,C 4,C 10) -179.94 0.000001 -0.02 -179.96 126. D(O 23,C 14,C 4,C 2) 0.12 0.000001 -0.02 0.10 127. D(O 23,C 14,C 13,C 12) 179.97 0.000000 0.01 179.98 128. D(C 13,C 14,C 4,C 10) 0.04 0.000002 -0.01 0.03 129. D(C 13,C 14,C 4,C 2) -179.90 0.000002 -0.02 -179.92 130. D(C 5,O 23,C 14,C 4) 0.06 -0.000001 -0.01 0.05 131. D(C 14,O 23,C 5,C 6) 179.96 0.000003 0.02 179.98 132. D(C 14,O 23,C 5,C 3) -0.04 0.000002 0.01 -0.03 133. D(C 5,O 23,C 14,C 13) -179.92 -0.000002 -0.02 -179.94 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 7 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.061063 -0.685475 -0.836461 H -0.061634 -0.664344 0.891706 C 0.001566 0.001452 0.019285 C 1.314358 0.681073 0.013268 C -1.163897 0.911772 0.009338 C 1.376398 2.084221 0.004551 C 2.582135 2.786695 0.001477 C 3.751379 2.073088 0.006528 C 3.717675 0.673449 0.014165 C 2.514486 -0.007849 0.017519 C -2.471422 0.459476 0.009392 C -3.526266 1.353497 0.001692 C -3.300466 2.735189 -0.006625 C -2.019341 3.218255 -0.007476 C -0.965696 2.302885 0.000459 H 2.562438 3.869205 -0.005008 H 4.701913 2.591041 0.004656 H 4.646422 0.116184 0.018229 H 2.502024 -1.091518 0.024133 H -4.138469 3.420249 -0.013320 H -1.796942 4.277958 -0.014935 H -2.663152 -0.607212 0.016033 H -4.542515 0.979134 0.001883 O 0.263808 2.831206 -0.001147 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.115392 -1.295360 -1.580683 1 H 1.0000 0 1.008 -0.116471 -1.255427 1.685080 2 C 6.0000 0 12.011 0.002960 0.002745 0.036443 3 C 6.0000 0 12.011 2.483777 1.287041 0.025073 4 C 6.0000 0 12.011 -2.199446 1.722999 0.017646 5 C 6.0000 0 12.011 2.601015 3.938608 0.008599 6 C 6.0000 0 12.011 4.879527 5.266091 0.002790 7 C 6.0000 0 12.011 7.089079 3.917568 0.012336 8 C 6.0000 0 12.011 7.025388 1.272634 0.026768 9 C 6.0000 0 12.011 4.751691 -0.014833 0.033106 10 C 6.0000 0 12.011 -4.670311 0.868283 0.017748 11 C 6.0000 0 12.011 -6.663676 2.557738 0.003197 12 C 6.0000 0 12.011 -6.236977 5.168759 -0.012520 13 C 6.0000 0 12.011 -3.816002 6.081621 -0.014127 14 C 6.0000 0 12.011 -1.824901 4.351822 0.000868 15 H 1.0000 0 1.008 4.842307 7.311737 -0.009463 16 H 1.0000 0 1.008 8.885327 4.896357 0.008798 17 H 1.0000 0 1.008 8.780465 0.219556 0.034448 18 H 1.0000 0 1.008 4.728141 -2.062669 0.045604 19 H 1.0000 0 1.008 -7.820572 6.463334 -0.025172 20 H 1.0000 0 1.008 -3.395729 8.084168 -0.028223 21 H 1.0000 0 1.008 -5.032627 -1.147465 0.030298 22 H 1.0000 0 1.008 -8.584110 1.850296 0.003558 23 O 8.0000 0 15.999 0.498526 5.350203 -0.002167 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.728296329562 0.00000000 0.00000000 C 1 2 0 1.099132995473 38.17477301 0.00000000 C 3 1 2 1.478290464688 109.55756600 116.72385808 C 3 1 2 1.478879501916 109.54567509 243.27350434 C 4 3 1 1.404546345517 119.90262883 123.86205155 C 6 4 3 1.395449593470 122.75728438 179.85678028 C 7 6 4 1.369815095628 118.37735522 0.03334147 C 8 7 6 1.400065500760 120.01752173 0.00000000 C 9 8 7 1.382693570228 120.90014929 359.96162572 C 5 3 1 1.383544375863 122.92505383 56.20529401 C 11 5 3 1.382760769859 120.63547903 179.91157418 C 12 11 5 1.400046264477 121.00226998 0.00000000 C 13 12 11 1.369172741264 119.94068049 0.00000000 C 14 13 12 1.395755770904 118.35664048 0.00000000 H 7 6 4 1.082708110265 119.18332781 180.01913109 H 8 7 6 1.082493860384 120.01666474 180.02106987 H 9 8 7 1.083111969429 119.58570726 180.00633125 H 10 9 8 1.083759940495 120.17956590 180.04259789 H 13 12 11 1.082404599761 119.98553565 179.95494740 H 14 13 12 1.082813824390 122.51169250 179.92691651 H 11 5 3 1.083802202023 119.27051641 359.94066795 H 12 11 5 1.083009883768 119.49427413 180.00053712 O 15 14 13 1.338210227248 115.76283688 179.98266373 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.266006741134 0.00000000 0.00000000 C 1 2 0 2.077060346200 38.17477301 0.00000000 C 3 1 2 2.793564124648 109.55756600 116.72385808 C 3 1 2 2.794677243691 109.54567509 243.27350434 C 4 3 1 2.654207935427 119.90262883 123.86205155 C 6 4 3 2.637017565351 122.75728438 179.85678028 C 7 6 4 2.588575384848 118.37735522 0.03334147 C 8 7 6 2.645740365988 120.01752173 0.00000000 C 9 8 7 2.612912174865 120.90014929 359.96162572 C 5 3 1 2.614519964508 122.92505383 56.20529401 C 11 5 3 2.613039163764 120.63547903 179.91157418 C 12 11 5 2.645704014681 121.00226998 0.00000000 C 13 12 11 2.587361511020 119.94068049 0.00000000 C 14 13 12 2.637596156848 118.35664048 0.00000000 H 7 6 4 2.046021811377 119.18332781 180.01913109 H 8 7 6 2.045616937778 120.01666474 180.02106987 H 9 8 7 2.046784994593 119.58570726 180.00633125 H 10 9 8 2.048009482451 120.17956590 180.04259789 H 13 12 11 2.045448259645 119.98553565 179.95494740 H 14 13 12 2.046221582122 122.51169250 179.92691651 H 11 5 3 2.048089345164 119.27051641 359.94066795 H 12 11 5 2.046592080651 119.49427413 180.00053712 O 15 14 13 2.528850839112 115.76283688 179.98266373 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 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 14C basis set group => 2 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 22H basis set group => 1 Atom 23O basis set group => 3 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 3 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 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 14C basis set group => 2 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 22H basis set group => 1 Atom 23O basis set group => 3 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 340 # of primitive gaussian functions ... 724 # of contracted shells ... 194 # of contracted basis functions ... 494 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 416 # of primitive gaussian functions ... 1140 # of contracted shells ... 260 # of contracted aux-basis functions ... 796 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) 15847 of 18915 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.043 sec) Shell pair data done in ( 0.049 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.541 sec ( 0.009 min) One electron matrix time ... 0.132 sec ( 0.002 min) = 24.4% Schwartz matrix evaluation time ... 0.308 sec ( 0.005 min) = 56.8% Two index repulsion integral time ... 0.018 sec ( 0.000 min) = 3.4% 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 .... 796 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... Xthylium Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 95 Basis Dimension Dim .... 494 Nuclear Repulsion ENuc .... 811.6520555412 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 ... 5.966e-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 ... 0.023 sec Total time needed ... 0.063 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: Xthylium.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 31184 ( 0.0 sec) # of grid points (after weights+screening) ... 28285 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 28285 Total number of batches ... 454 Average number of points per batch ... 62 Average number of grid points per atom ... 1179 Average number of shells per batch ... 117.40 (60.51%) Average number of basis functions per batch ... 306.78 (62.10%) Average number of large shells per batch ... 87.76 (74.75%) Average number of large basis fcns per batch ... 221.97 (72.35%) Maximum spatial batch extension ... 15.91, 22.36, 20.84 au Average spatial batch extension ... 0.46, 0.50, 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) ... 11320 ( 0.0 sec) # of grid points (after weights+screening) ... 10404 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 10404 Total number of batches ... 174 Average number of points per batch ... 59 Average number of grid points per atom ... 434 Average number of shells per batch ... 127.35 (65.64%) Average number of basis functions per batch ... 336.57 (68.13%) Average number of large shells per batch ... 97.83 (76.82%) Average number of large basis fcns per batch ... 251.83 (74.82%) Maximum spatial batch extension ... 11.42, 16.14, 14.03 au Average spatial batch extension ... 0.53, 0.58, 0.56 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 14268 ( 0.0 sec) # of grid points (after weights+screening) ... 13080 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 13080 Total number of batches ... 214 Average number of points per batch ... 61 Average number of grid points per atom ... 545 Average number of shells per batch ... 123.89 (63.86%) Average number of basis functions per batch ... 325.39 (65.87%) Average number of large shells per batch ... 94.39 (76.19%) Average number of large basis fcns per batch ... 241.18 (74.12%) Maximum spatial batch extension ... 13.69, 18.34, 14.83 au Average spatial batch extension ... 0.54, 0.56, 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) 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) ... 27186 ( 0.0 sec) # of grid points (after weights+screening) ... 24741 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 24741 Total number of batches ... 396 Average number of points per batch ... 62 Average number of grid points per atom ... 1031 Average number of shells per batch ... 118.84 (61.26%) Average number of basis functions per batch ... 311.47 (63.05%) Average number of large shells per batch ... 88.82 (74.74%) Average number of large basis fcns per batch ... 224.98 (72.23%) Maximum spatial batch extension ... 15.55, 21.17, 19.33 au Average spatial batch extension ... 0.51, 0.52, 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 = 0.438 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 718 GEPOL Volume ... 1463.3216 GEPOL Surface-area ... 766.8757 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.0s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -575.40661129 -575.4066112899 0.000089 0.000089 0.000116 0.000002 *** Restarting incremental Fock matrix formation *** 1 -575.40661151 -0.0000002176 0.000080 0.000149 0.001042 0.000014 2 -575.40661244 -0.0000009276 0.000028 0.000094 0.000066 0.000001 3 -575.40661240 0.0000000317 0.000058 0.000068 0.000062 0.000001 4 -575.40661246 -0.0000000531 0.000003 0.000029 0.000013 0.000000 5 -575.40661246 -0.0000000020 0.000005 0.000016 0.000005 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) ... 120908 ( 0.0 sec) # of grid points (after weights+screening) ... 107898 ( 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 ... 107898 Total number of batches ... 1698 Average number of points per batch ... 63 Average number of grid points per atom ... 4496 Average number of shells per batch ... 105.11 (54.18%) Average number of basis functions per batch ... 270.54 (54.76%) Average number of large shells per batch ... 76.60 (72.88%) Average number of large basis fcns per batch ... 189.58 (70.08%) Maximum spatial batch extension ... 16.05, 17.46, 16.57 au Average spatial batch extension ... 0.31, 0.34, 0.33 au Final grid set up in 0.7 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.000908603 Integrated number of electrons ... 94.999816294 Previous integrated no of electrons ... 95.012681019 Old exchange energy = -9.172591129 Eh New exchange energy = -9.172551928 Eh Exchange energy change after final integration = 0.000039201 Eh Total energy after final integration = -575.405664644 Eh Final COS-X integration done in = 10.050 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -575.40566464 Eh -15657.58415 eV Components: Nuclear Repulsion : 811.65205554 Eh 22086.17527 eV Electronic Energy : -1387.05772018 Eh -37743.75942 eV One Electron Energy: -2373.88230077 Eh -64596.62143 eV Two Electron Energy: 986.82458058 Eh 26852.86201 eV CPCM Dielectric : -0.07351211 Eh -2.00037 eV Virial components: Potential Energy : -1148.28470164 Eh -31246.41527 eV Kinetic Energy : 572.87903700 Eh 15588.83112 eV Virial Ratio : 2.00441040 DFT components: N(Alpha) : 47.999902021788 electrons N(Beta) : 46.999914271850 electrons N(Total) : 94.999816293639 electrons E(X) : -68.533034391794 Eh E(C) : -3.803772652610 Eh E(XC) : -72.336807044404 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.02873160 Charge-correction : 0.00369543 Eh 0.10056 eV Free-energy (cav+disp) : 0.00441991 Eh 0.12027 eV Corrected G(solv) : -575.39754931 Eh -15657.36332 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.1539e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.8838e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 7.8941e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8771e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Xthylium.gbw) **** **** DENSITY FILE WAS UPDATED (Xthylium.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Xthylium.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 : 0.756894 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006894 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.081064 -519.2221 1 1.0000 -10.152288 -276.2578 2 1.0000 -10.151983 -276.2495 3 1.0000 -10.098378 -274.7908 4 1.0000 -10.098094 -274.7831 5 1.0000 -10.078202 -274.2418 6 1.0000 -10.076195 -274.1872 7 1.0000 -10.075945 -274.1804 8 1.0000 -10.073543 -274.1150 9 1.0000 -10.073490 -274.1136 10 1.0000 -10.069978 -274.0180 11 1.0000 -10.069933 -274.0168 12 1.0000 -10.068026 -273.9649 13 1.0000 -10.067915 -273.9619 14 1.0000 -1.148832 -31.2613 15 1.0000 -0.885220 -24.0881 16 1.0000 -0.878374 -23.9018 17 1.0000 -0.814568 -22.1655 18 1.0000 -0.793940 -21.6042 19 1.0000 -0.763586 -20.7782 20 1.0000 -0.743412 -20.2293 21 1.0000 -0.691373 -18.8132 22 1.0000 -0.672720 -18.3056 23 1.0000 -0.644765 -17.5449 24 1.0000 -0.611156 -16.6304 25 1.0000 -0.574817 -15.6416 26 1.0000 -0.572655 -15.5827 27 1.0000 -0.527451 -14.3527 28 1.0000 -0.515230 -14.0201 29 1.0000 -0.496334 -13.5059 30 1.0000 -0.486352 -13.2343 31 1.0000 -0.477036 -12.9808 32 1.0000 -0.457510 -12.4495 33 1.0000 -0.449530 -12.2323 34 1.0000 -0.443731 -12.0745 35 1.0000 -0.431671 -11.7464 36 1.0000 -0.430683 -11.7195 37 1.0000 -0.410183 -11.1616 38 1.0000 -0.403614 -10.9829 39 1.0000 -0.389640 -10.6027 40 1.0000 -0.369676 -10.0594 41 1.0000 -0.366177 -9.9642 42 1.0000 -0.358187 -9.7468 43 1.0000 -0.345936 -9.4134 44 1.0000 -0.293503 -7.9866 45 1.0000 -0.288981 -7.8636 46 1.0000 -0.272976 -7.4281 47 1.0000 -0.250144 -6.8068 48 0.0000 -0.072805 -1.9811 49 0.0000 -0.067261 -1.8303 50 0.0000 -0.051666 -1.4059 51 0.0000 -0.034592 -0.9413 52 0.0000 0.029326 0.7980 53 0.0000 0.034491 0.9385 54 0.0000 0.039745 1.0815 55 0.0000 0.056803 1.5457 56 0.0000 0.068891 1.8746 57 0.0000 0.073486 1.9996 58 0.0000 0.084280 2.2934 59 0.0000 0.087463 2.3800 60 0.0000 0.091797 2.4979 61 0.0000 0.092724 2.5231 62 0.0000 0.107802 2.9334 63 0.0000 0.111817 3.0427 64 0.0000 0.113177 3.0797 65 0.0000 0.125751 3.4219 66 0.0000 0.137953 3.7539 67 0.0000 0.152951 4.1620 68 0.0000 0.161663 4.3991 69 0.0000 0.164305 4.4710 70 0.0000 0.170838 4.6487 71 0.0000 0.181951 4.9511 72 0.0000 0.183160 4.9840 73 0.0000 0.184568 5.0224 74 0.0000 0.191291 5.2053 75 0.0000 0.195955 5.3322 76 0.0000 0.201280 5.4771 77 0.0000 0.212442 5.7808 78 0.0000 0.222592 6.0570 79 0.0000 0.224523 6.1096 80 0.0000 0.224722 6.1150 81 0.0000 0.227672 6.1953 82 0.0000 0.240026 6.5315 83 0.0000 0.241067 6.5598 84 0.0000 0.246392 6.7047 85 0.0000 0.261141 7.1060 86 0.0000 0.270989 7.3740 87 0.0000 0.283096 7.7034 88 0.0000 0.290992 7.9183 89 0.0000 0.301970 8.2170 90 0.0000 0.305393 8.3102 91 0.0000 0.314259 8.5514 92 0.0000 0.315660 8.5896 93 0.0000 0.316936 8.6243 94 0.0000 0.320849 8.7308 95 0.0000 0.322946 8.7878 96 0.0000 0.325615 8.8604 97 0.0000 0.338104 9.2003 98 0.0000 0.339532 9.2391 99 0.0000 0.346568 9.4306 100 0.0000 0.362166 9.8550 101 0.0000 0.368067 10.0156 102 0.0000 0.378059 10.2875 103 0.0000 0.379675 10.3315 104 0.0000 0.391220 10.6456 105 0.0000 0.399665 10.8754 106 0.0000 0.406518 11.0619 107 0.0000 0.410275 11.1641 108 0.0000 0.415211 11.2985 109 0.0000 0.421200 11.4614 110 0.0000 0.426036 11.5930 111 0.0000 0.428453 11.6588 112 0.0000 0.435379 11.8473 113 0.0000 0.443048 12.0559 114 0.0000 0.444318 12.0905 115 0.0000 0.457154 12.4398 116 0.0000 0.466264 12.6877 117 0.0000 0.472036 12.8448 118 0.0000 0.479609 13.0508 119 0.0000 0.480613 13.0781 120 0.0000 0.489005 13.3065 121 0.0000 0.501538 13.6475 122 0.0000 0.521632 14.1943 123 0.0000 0.527501 14.3540 124 0.0000 0.529586 14.4108 125 0.0000 0.564615 15.3640 126 0.0000 0.586643 15.9634 127 0.0000 0.596467 16.2307 128 0.0000 0.599106 16.3025 129 0.0000 0.604664 16.4537 130 0.0000 0.612016 16.6538 131 0.0000 0.620869 16.8947 132 0.0000 0.621744 16.9185 133 0.0000 0.625249 17.0139 134 0.0000 0.640170 17.4199 135 0.0000 0.642823 17.4921 136 0.0000 0.664345 18.0778 137 0.0000 0.669079 18.2066 138 0.0000 0.670923 18.2567 139 0.0000 0.678355 18.4590 140 0.0000 0.687737 18.7143 141 0.0000 0.708951 19.2915 142 0.0000 0.710223 19.3262 143 0.0000 0.717434 19.5224 144 0.0000 0.723238 19.6803 145 0.0000 0.733410 19.9571 146 0.0000 0.746878 20.3236 147 0.0000 0.752960 20.4891 148 0.0000 0.756857 20.5951 149 0.0000 0.767136 20.8748 150 0.0000 0.772109 21.0102 151 0.0000 0.787653 21.4331 152 0.0000 0.795601 21.6494 153 0.0000 0.818367 22.2689 154 0.0000 0.819774 22.3072 155 0.0000 0.821662 22.3586 156 0.0000 0.832491 22.6532 157 0.0000 0.849340 23.1117 158 0.0000 0.866295 23.5731 159 0.0000 0.868781 23.6407 160 0.0000 0.869072 23.6486 161 0.0000 0.878668 23.9098 162 0.0000 0.898888 24.4600 163 0.0000 0.910550 24.7773 164 0.0000 0.933549 25.4032 165 0.0000 0.936907 25.4945 166 0.0000 0.943592 25.6764 167 0.0000 0.946371 25.7521 168 0.0000 0.947082 25.7714 169 0.0000 0.968787 26.3620 170 0.0000 1.042901 28.3788 171 0.0000 1.043713 28.4009 172 0.0000 1.052966 28.6527 173 0.0000 1.059628 28.8339 174 0.0000 1.068188 29.0669 175 0.0000 1.074396 29.2358 176 0.0000 1.081559 29.4307 177 0.0000 1.090727 29.6802 178 0.0000 1.115158 30.3450 179 0.0000 1.122188 30.5363 180 0.0000 1.147865 31.2350 181 0.0000 1.156279 31.4639 182 0.0000 1.162123 31.6230 183 0.0000 1.165179 31.7061 184 0.0000 1.187200 32.3054 185 0.0000 1.192510 32.4498 186 0.0000 1.200424 32.6652 187 0.0000 1.204823 32.7849 188 0.0000 1.216002 33.0891 189 0.0000 1.226445 33.3733 190 0.0000 1.248737 33.9798 191 0.0000 1.257628 34.2218 192 0.0000 1.259202 34.2646 193 0.0000 1.269316 34.5398 194 0.0000 1.288539 35.0629 195 0.0000 1.291280 35.1375 196 0.0000 1.313533 35.7431 197 0.0000 1.325746 36.0754 198 0.0000 1.333079 36.2749 199 0.0000 1.345318 36.6080 200 0.0000 1.363398 37.0999 201 0.0000 1.366672 37.1890 202 0.0000 1.397800 38.0361 203 0.0000 1.407785 38.3078 204 0.0000 1.420310 38.6486 205 0.0000 1.426703 38.8226 206 0.0000 1.435799 39.0701 207 0.0000 1.453539 39.5528 208 0.0000 1.456825 39.6422 209 0.0000 1.468385 39.9568 210 0.0000 1.480238 40.2793 211 0.0000 1.484760 40.4024 212 0.0000 1.493185 40.6316 213 0.0000 1.505784 40.9745 214 0.0000 1.520362 41.3712 215 0.0000 1.528494 41.5924 216 0.0000 1.555031 42.3146 217 0.0000 1.563551 42.5464 218 0.0000 1.564596 42.5748 219 0.0000 1.586636 43.1746 220 0.0000 1.592008 43.3207 221 0.0000 1.606981 43.7282 222 0.0000 1.609347 43.7925 223 0.0000 1.623720 44.1837 224 0.0000 1.636812 44.5399 225 0.0000 1.637635 44.5623 226 0.0000 1.638328 44.5812 227 0.0000 1.647760 44.8378 228 0.0000 1.658684 45.1351 229 0.0000 1.678197 45.6661 230 0.0000 1.679043 45.6891 231 0.0000 1.698702 46.2240 232 0.0000 1.707204 46.4554 233 0.0000 1.709687 46.5229 234 0.0000 1.788877 48.6778 235 0.0000 1.800170 48.9851 236 0.0000 1.802618 49.0517 237 0.0000 1.802893 49.0592 238 0.0000 1.816140 49.4197 239 0.0000 1.870371 50.8954 240 0.0000 1.873075 50.9690 241 0.0000 1.891495 51.4702 242 0.0000 1.916203 52.1425 243 0.0000 1.923658 52.3454 244 0.0000 1.927190 52.4415 245 0.0000 1.954561 53.1863 246 0.0000 1.963223 53.4220 247 0.0000 1.980597 53.8948 248 0.0000 1.994733 54.2794 249 0.0000 2.014512 54.8176 250 0.0000 2.021502 55.0079 251 0.0000 2.026398 55.1411 252 0.0000 2.049692 55.7749 253 0.0000 2.051968 55.8369 254 0.0000 2.058839 56.0238 255 0.0000 2.070941 56.3532 256 0.0000 2.088892 56.8416 257 0.0000 2.115654 57.5699 258 0.0000 2.123477 57.7827 259 0.0000 2.152204 58.5644 260 0.0000 2.154963 58.6395 261 0.0000 2.165456 58.9251 262 0.0000 2.167508 58.9809 263 0.0000 2.180705 59.3400 264 0.0000 2.184488 59.4429 265 0.0000 2.193971 59.7010 266 0.0000 2.199322 59.8466 267 0.0000 2.229045 60.6554 268 0.0000 2.236155 60.8489 269 0.0000 2.271347 61.8065 270 0.0000 2.283688 62.1423 271 0.0000 2.314528 62.9815 272 0.0000 2.362242 64.2799 273 0.0000 2.374018 64.6003 274 0.0000 2.377313 64.6900 275 0.0000 2.404967 65.4425 276 0.0000 2.449473 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618.5217 487 0.0000 22.805195 620.5609 488 0.0000 22.830554 621.2509 489 0.0000 22.925461 623.8335 490 0.0000 22.927245 623.8820 491 0.0000 23.398831 636.7146 492 0.0000 23.422810 637.3671 493 0.0000 44.415416 1208.6049 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.074266 -519.0372 1 1.0000 -10.151439 -276.2347 2 1.0000 -10.151149 -276.2268 3 1.0000 -10.096689 -274.7449 4 1.0000 -10.096407 -274.7372 5 1.0000 -10.078163 -274.2408 6 1.0000 -10.074227 -274.1337 7 1.0000 -10.074012 -274.1278 8 1.0000 -10.072973 -274.0995 9 1.0000 -10.072937 -274.0985 10 1.0000 -10.070032 -274.0195 11 1.0000 -10.069979 -274.0180 12 1.0000 -10.068682 -273.9828 13 1.0000 -10.068567 -273.9796 14 1.0000 -1.136486 -30.9254 15 1.0000 -0.880860 -23.9694 16 1.0000 -0.873747 -23.7759 17 1.0000 -0.811452 -22.0807 18 1.0000 -0.790020 -21.4975 19 1.0000 -0.760792 -20.7022 20 1.0000 -0.739567 -20.1246 21 1.0000 -0.687421 -18.7057 22 1.0000 -0.667960 -18.1761 23 1.0000 -0.641245 -17.4492 24 1.0000 -0.608571 -16.5601 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2.454013 66.7771 278 0.0000 2.459799 66.9345 279 0.0000 2.475261 67.3553 280 0.0000 2.479713 67.4764 281 0.0000 2.486699 67.6665 282 0.0000 2.532214 68.9051 283 0.0000 2.537325 69.0441 284 0.0000 2.538399 69.0733 285 0.0000 2.544246 69.2324 286 0.0000 2.547412 69.3186 287 0.0000 2.559651 69.6516 288 0.0000 2.571445 69.9726 289 0.0000 2.582912 70.2846 290 0.0000 2.589996 70.4774 291 0.0000 2.596882 70.6647 292 0.0000 2.617774 71.2333 293 0.0000 2.617860 71.2356 294 0.0000 2.623973 71.4019 295 0.0000 2.631033 71.5941 296 0.0000 2.637596 71.7726 297 0.0000 2.644033 71.9478 298 0.0000 2.648792 72.0773 299 0.0000 2.672645 72.7264 300 0.0000 2.682405 72.9920 301 0.0000 2.686814 73.1119 302 0.0000 2.688963 73.1704 303 0.0000 2.709915 73.7405 304 0.0000 2.729056 74.2614 305 0.0000 2.731776 74.3354 306 0.0000 2.732860 74.3649 307 0.0000 2.739462 74.5445 308 0.0000 2.743423 74.6523 309 0.0000 2.760979 75.1301 310 0.0000 2.767079 75.2961 311 0.0000 2.784701 75.7756 312 0.0000 2.787913 75.8630 313 0.0000 2.788118 75.8685 314 0.0000 2.798538 76.1521 315 0.0000 2.825092 76.8747 316 0.0000 2.833186 77.0949 317 0.0000 2.842502 77.3484 318 0.0000 2.864952 77.9593 319 0.0000 2.868228 78.0485 320 0.0000 2.882514 78.4372 321 0.0000 2.890781 78.6621 322 0.0000 2.912246 79.2462 323 0.0000 2.917633 79.3928 324 0.0000 2.929313 79.7107 325 0.0000 2.939504 79.9880 326 0.0000 2.957974 80.4906 327 0.0000 2.960644 80.5632 328 0.0000 2.967744 80.7564 329 0.0000 2.979136 81.0664 330 0.0000 2.985763 81.2467 331 0.0000 2.995457 81.5105 332 0.0000 3.013304 81.9962 333 0.0000 3.018151 82.1281 334 0.0000 3.018276 82.1315 335 0.0000 3.034012 82.5597 336 0.0000 3.050752 83.0152 337 0.0000 3.064522 83.3899 338 0.0000 3.065352 83.4125 339 0.0000 3.069707 83.5310 340 0.0000 3.087202 84.0070 341 0.0000 3.095934 84.2447 342 0.0000 3.098578 84.3166 343 0.0000 3.109371 84.6103 344 0.0000 3.127703 85.1091 345 0.0000 3.140040 85.4448 346 0.0000 3.145221 85.5858 347 0.0000 3.146955 85.6330 348 0.0000 3.161956 86.0412 349 0.0000 3.166702 86.1703 350 0.0000 3.207953 87.2928 351 0.0000 3.208893 87.3184 352 0.0000 3.218026 87.5669 353 0.0000 3.234762 88.0223 354 0.0000 3.238132 88.1141 355 0.0000 3.244378 88.2840 356 0.0000 3.246862 88.3516 357 0.0000 3.266788 88.8938 358 0.0000 3.268341 88.9361 359 0.0000 3.270140 88.9850 360 0.0000 3.289340 89.5075 361 0.0000 3.294243 89.6409 362 0.0000 3.302600 89.8683 363 0.0000 3.311988 90.1238 364 0.0000 3.328631 90.5766 365 0.0000 3.335264 90.7572 366 0.0000 3.354291 91.2749 367 0.0000 3.357293 91.3566 368 0.0000 3.361358 91.4672 369 0.0000 3.368667 91.6661 370 0.0000 3.395056 92.3842 371 0.0000 3.397646 92.4546 372 0.0000 3.406494 92.6954 373 0.0000 3.417511 92.9952 374 0.0000 3.430540 93.3497 375 0.0000 3.437036 93.5265 376 0.0000 3.448774 93.8459 377 0.0000 3.454688 94.0069 378 0.0000 3.476390 94.5974 379 0.0000 3.480048 94.6969 380 0.0000 3.487027 94.8868 381 0.0000 3.488146 94.9173 382 0.0000 3.492635 95.0394 383 0.0000 3.502305 95.3026 384 0.0000 3.519311 95.7653 385 0.0000 3.555216 96.7423 386 0.0000 3.557140 96.7947 387 0.0000 3.581316 97.4526 388 0.0000 3.589048 97.6630 389 0.0000 3.600156 97.9652 390 0.0000 3.639435 99.0341 391 0.0000 3.669285 99.8463 392 0.0000 3.677643 100.0737 393 0.0000 3.693799 100.5134 394 0.0000 3.708376 100.9101 395 0.0000 3.739745 101.7636 396 0.0000 3.758792 102.2819 397 0.0000 3.804678 103.5305 398 0.0000 3.822907 104.0266 399 0.0000 3.835871 104.3793 400 0.0000 3.836216 104.3887 401 0.0000 3.838684 104.4559 402 0.0000 3.858144 104.9854 403 0.0000 3.875023 105.4447 404 0.0000 3.899053 106.0986 405 0.0000 3.906583 106.3035 406 0.0000 3.931607 106.9845 407 0.0000 3.998150 108.7952 408 0.0000 4.006759 109.0295 409 0.0000 4.019147 109.3666 410 0.0000 4.033823 109.7659 411 0.0000 4.037582 109.8682 412 0.0000 4.086100 111.1884 413 0.0000 4.102080 111.6233 414 0.0000 4.113870 111.9441 415 0.0000 4.117142 112.0331 416 0.0000 4.125422 112.2584 417 0.0000 4.136263 112.5534 418 0.0000 4.146918 112.8434 419 0.0000 4.153451 113.0212 420 0.0000 4.166419 113.3740 421 0.0000 4.172682 113.5444 422 0.0000 4.180724 113.7633 423 0.0000 4.192801 114.0919 424 0.0000 4.215113 114.6990 425 0.0000 4.223750 114.9341 426 0.0000 4.244469 115.4979 427 0.0000 4.250191 115.6536 428 0.0000 4.267195 116.1163 429 0.0000 4.284134 116.5772 430 0.0000 4.329289 117.8059 431 0.0000 4.348718 118.3346 432 0.0000 4.402350 119.7940 433 0.0000 4.413149 120.0879 434 0.0000 4.463220 121.4504 435 0.0000 4.515192 122.8646 436 0.0000 4.521827 123.0452 437 0.0000 4.539025 123.5132 438 0.0000 4.570490 124.3694 439 0.0000 4.573657 124.4555 440 0.0000 4.590376 124.9105 441 0.0000 4.610690 125.4633 442 0.0000 4.626089 125.8823 443 0.0000 4.671076 127.1064 444 0.0000 4.703086 127.9775 445 0.0000 4.703532 127.9896 446 0.0000 4.746025 129.1459 447 0.0000 4.747407 129.1835 448 0.0000 4.813388 130.9789 449 0.0000 4.847326 131.9025 450 0.0000 4.858135 132.1966 451 0.0000 4.892299 133.1262 452 0.0000 4.929538 134.1395 453 0.0000 4.988225 135.7365 454 0.0000 5.034406 136.9931 455 0.0000 5.064522 137.8126 456 0.0000 5.102459 138.8450 457 0.0000 5.149202 140.1169 458 0.0000 5.211533 141.8130 459 0.0000 5.218004 141.9891 460 0.0000 5.264090 143.2432 461 0.0000 5.293202 144.0353 462 0.0000 5.297001 144.1387 463 0.0000 5.376578 146.3041 464 0.0000 5.389225 146.6483 465 0.0000 5.459193 148.5522 466 0.0000 5.486195 149.2870 467 0.0000 5.503890 149.7685 468 0.0000 5.619838 152.9236 469 0.0000 5.735228 156.0635 470 0.0000 5.782913 157.3611 471 0.0000 5.918447 161.0491 472 0.0000 6.126875 166.7208 473 0.0000 6.449403 175.4972 474 0.0000 6.518415 177.3751 475 0.0000 6.751235 183.7104 476 0.0000 6.776549 184.3993 477 0.0000 6.796249 184.9353 478 0.0000 7.320307 199.1957 479 0.0000 7.365395 200.4226 480 0.0000 21.957587 597.4963 481 0.0000 22.226119 604.8034 482 0.0000 22.536770 613.2567 483 0.0000 22.588833 614.6734 484 0.0000 22.592191 614.7648 485 0.0000 22.625934 615.6830 486 0.0000 22.730599 618.5310 487 0.0000 22.806598 620.5991 488 0.0000 22.831727 621.2829 489 0.0000 22.926105 623.8510 490 0.0000 22.927562 623.8907 491 0.0000 23.400243 636.7530 492 0.0000 23.424092 637.4019 493 0.0000 44.424171 1208.8431 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.187543 0.034592 1 H : 0.186290 0.035105 2 C : -0.138011 -0.009315 3 C : 0.119005 0.137573 4 C : 0.090430 0.137992 5 C : 0.353199 0.079680 6 C : -0.304700 0.039342 7 C : -0.063177 0.000718 8 C : -0.053512 0.159269 9 C : -0.302684 -0.048676 10 C : -0.268310 -0.048889 11 C : -0.056519 0.161800 12 C : -0.071013 0.000052 13 C : -0.304799 0.040479 14 C : 0.367943 0.081045 15 H : 0.162848 -0.003151 16 H : 0.164540 -0.000301 17 H : 0.164740 -0.008109 18 H : 0.168502 0.001477 19 H : 0.161202 -0.000252 20 H : 0.163999 -0.003192 21 H : 0.166136 0.001428 22 H : 0.167499 -0.008252 23 O : -0.061151 0.219585 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.790345 s : 0.790345 pz : 0.009574 p : 0.022112 px : 0.004079 py : 0.008458 1 H s : 0.791544 s : 0.791544 pz : 0.009790 p : 0.022166 px : 0.004096 py : 0.008281 2 C s : 3.028310 s : 3.028310 pz : 1.073605 p : 3.007022 px : 0.925086 py : 1.008330 dz2 : 0.004046 d : 0.097035 dxz : 0.025266 dyz : 0.021367 dx2y2 : 0.029183 dxy : 0.017173 f0 : 0.000615 f : 0.005645 f+1 : 0.000148 f-1 : 0.001077 f+2 : 0.000316 f-2 : 0.000858 f+3 : 0.001715 f-3 : 0.000914 3 C s : 3.303412 s : 3.303412 pz : 0.887382 p : 2.421884 px : 0.771574 py : 0.762929 dz2 : 0.006792 d : 0.145692 dxz : 0.026602 dyz : 0.021840 dx2y2 : 0.045498 dxy : 0.044962 f0 : 0.001745 f : 0.010006 f+1 : 0.000679 f-1 : 0.000623 f+2 : 0.001020 f-2 : 0.001156 f+3 : 0.003519 f-3 : 0.001264 4 C s : 3.322246 s : 3.322246 pz : 0.890629 p : 2.428807 px : 0.762922 py : 0.775257 dz2 : 0.007514 d : 0.148471 dxz : 0.025210 dyz : 0.022812 dx2y2 : 0.051210 dxy : 0.041725 f0 : 0.001743 f : 0.010046 f+1 : 0.000638 f-1 : 0.000658 f+2 : 0.001121 f-2 : 0.001044 f+3 : 0.003060 f-3 : 0.001782 5 C s : 3.005170 s : 3.005170 pz : 0.922137 p : 2.451230 px : 0.716524 py : 0.812568 dz2 : 0.006489 d : 0.174144 dxz : 0.037183 dyz : 0.029266 dx2y2 : 0.054000 dxy : 0.047206 f0 : 0.002570 f : 0.016257 f+1 : 0.001120 f-1 : 0.000858 f+2 : 0.001196 f-2 : 0.002090 f+3 : 0.006027 f-3 : 0.002398 6 C s : 3.418111 s : 3.418111 pz : 0.954656 p : 2.789565 px : 0.903719 py : 0.931190 dz2 : 0.005423 d : 0.089506 dxz : 0.020668 dyz : 0.006831 dx2y2 : 0.036212 dxy : 0.020372 f0 : 0.001647 f : 0.007517 f+1 : 0.000588 f-1 : 0.000754 f+2 : 0.000227 f-2 : 0.001090 f+3 : 0.002272 f-3 : 0.000939 7 C s : 3.139517 s : 3.139517 pz : 0.915780 p : 2.822912 px : 0.963724 py : 0.943408 dz2 : 0.003876 d : 0.093532 dxz : 0.010027 dyz : 0.016283 dx2y2 : 0.027006 dxy : 0.036341 f0 : 0.001578 f : 0.007215 f+1 : 0.000673 f-1 : 0.000573 f+2 : 0.000749 f-2 : 0.000486 f+3 : 0.002335 f-3 : 0.000822 8 C s : 3.159192 s : 3.159192 pz : 0.876529 p : 2.789743 px : 0.966409 py : 0.946805 dz2 : 0.004215 d : 0.097453 dxz : 0.010545 dyz : 0.017081 dx2y2 : 0.027405 dxy : 0.038207 f0 : 0.001466 f : 0.007124 f+1 : 0.000641 f-1 : 0.000547 f+2 : 0.000874 f-2 : 0.000416 f+3 : 0.002314 f-3 : 0.000866 9 C s : 3.359543 s : 3.359543 pz : 0.954986 p : 2.840510 px : 0.923081 py : 0.962443 dz2 : 0.004630 d : 0.095188 dxz : 0.019729 dyz : 0.006221 dx2y2 : 0.043907 dxy : 0.020701 f0 : 0.001615 f : 0.007444 f+1 : 0.000546 f-1 : 0.000720 f+2 : 0.000248 f-2 : 0.000977 f+3 : 0.002422 f-3 : 0.000916 10 C s : 3.312889 s : 3.312889 pz : 0.951668 p : 2.854343 px : 0.937254 py : 0.965420 dz2 : 0.004005 d : 0.093641 dxz : 0.019443 dyz : 0.006574 dx2y2 : 0.041533 dxy : 0.022085 f0 : 0.001611 f : 0.007438 f+1 : 0.000593 f-1 : 0.000712 f+2 : 0.000364 f-2 : 0.000868 f+3 : 0.001937 f-3 : 0.001353 11 C s : 3.141252 s : 3.141252 pz : 0.877728 p : 2.810110 px : 0.979047 py : 0.953335 dz2 : 0.003493 d : 0.097960 dxz : 0.008509 dyz : 0.019661 dx2y2 : 0.036449 dxy : 0.029847 f0 : 0.001473 f : 0.007197 f+1 : 0.000663 f-1 : 0.000587 f+2 : 0.000551 f-2 : 0.000764 f+3 : 0.001945 f-3 : 0.001215 12 C s : 3.177068 s : 3.177068 pz : 0.915821 p : 2.791951 px : 0.937940 py : 0.938190 dz2 : 0.004588 d : 0.094750 dxz : 0.012490 dyz : 0.013958 dx2y2 : 0.021073 dxy : 0.042642 f0 : 0.001581 f : 0.007244 f+1 : 0.000631 f-1 : 0.000581 f+2 : 0.000992 f-2 : 0.000244 f+3 : 0.002004 f-3 : 0.001212 13 C s : 3.420578 s : 3.420578 pz : 0.951780 p : 2.787389 px : 0.902127 py : 0.933482 dz2 : 0.005398 d : 0.089352 dxz : 0.020053 dyz : 0.007093 dx2y2 : 0.031318 dxy : 0.025490 f0 : 0.001626 f : 0.007480 f+1 : 0.000567 f-1 : 0.000762 f+2 : 0.000308 f-2 : 0.000999 f+3 : 0.002112 f-3 : 0.001107 14 C s : 3.001060 s : 3.001060 pz : 0.921126 p : 2.439700 px : 0.691505 py : 0.827068 dz2 : 0.006288 d : 0.174919 dxz : 0.038573 dyz : 0.028494 dx2y2 : 0.054267 dxy : 0.047298 f0 : 0.002575 f : 0.016378 f+1 : 0.001210 f-1 : 0.000783 f+2 : 0.001554 f-2 : 0.001772 f+3 : 0.005266 f-3 : 0.003218 15 H s : 0.815072 s : 0.815072 pz : 0.004577 p : 0.022080 px : 0.003414 py : 0.014089 16 H s : 0.813148 s : 0.813148 pz : 0.004487 p : 0.022312 px : 0.011735 py : 0.006089 17 H s : 0.813024 s : 0.813024 pz : 0.004286 p : 0.022236 px : 0.011410 py : 0.006540 18 H s : 0.809539 s : 0.809539 pz : 0.004564 p : 0.021959 px : 0.003580 py : 0.013816 19 H s : 0.816583 s : 0.816583 pz : 0.004495 p : 0.022215 px : 0.009816 py : 0.007903 20 H s : 0.813999 s : 0.813999 pz : 0.004538 p : 0.022002 px : 0.003781 py : 0.013684 21 H s : 0.811829 s : 0.811829 pz : 0.004557 p : 0.022035 px : 0.003879 py : 0.013598 22 H s : 0.810062 s : 0.810062 pz : 0.004300 p : 0.022439 px : 0.013122 py : 0.005016 23 O s : 3.716792 s : 3.716792 pz : 1.541229 p : 4.292270 px : 1.161455 py : 1.589586 dz2 : 0.004401 d : 0.049667 dxz : 0.011589 dyz : 0.004920 dx2y2 : 0.011489 dxy : 0.017268 f0 : 0.000358 f : 0.002422 f+1 : 0.000377 f-1 : 0.000137 f+2 : 0.000160 f-2 : 0.000278 f+3 : 0.000594 f-3 : 0.000518 SPIN 0 H s : 0.034571 s : 0.034571 pz : -0.000061 p : 0.000021 px : 0.000044 py : 0.000038 1 H s : 0.035083 s : 0.035083 pz : -0.000060 p : 0.000022 px : 0.000045 py : 0.000037 2 C s : -0.012475 s : -0.012475 pz : 0.002166 p : -0.007089 px : -0.002272 py : -0.006983 dz2 : 0.000268 d : 0.009864 dxz : 0.000100 dyz : 0.009584 dx2y2 : -0.000103 dxy : 0.000015 f0 : 0.000169 f : 0.000386 f+1 : -0.000003 f-1 : 0.000060 f+2 : 0.000116 f-2 : 0.000031 f+3 : 0.000006 f-3 : 0.000007 3 C s : 0.002956 s : 0.002956 pz : 0.122006 p : 0.132132 px : 0.008106 py : 0.002019 dz2 : -0.000371 d : 0.002705 dxz : -0.000176 dyz : 0.003388 dx2y2 : 0.000270 dxy : -0.000407 f0 : -0.000114 f : -0.000219 f+1 : -0.000080 f-1 : -0.000088 f+2 : 0.000090 f-2 : -0.000008 f+3 : -0.000017 f-3 : -0.000003 4 C s : 0.002863 s : 0.002863 pz : 0.122189 p : 0.132624 px : 0.008074 py : 0.002361 dz2 : -0.000374 d : 0.002721 dxz : -0.000307 dyz : 0.003552 dx2y2 : 0.000241 dxy : -0.000391 f0 : -0.000112 f : -0.000216 f+1 : -0.000080 f-1 : -0.000088 f+2 : 0.000057 f-2 : 0.000026 f+3 : -0.000008 f-3 : -0.000012 5 C s : 0.001132 s : 0.001132 pz : 0.074878 p : 0.072176 px : -0.000555 py : -0.002147 dz2 : -0.000157 d : 0.006002 dxz : 0.002409 dyz : 0.005392 dx2y2 : -0.000314 dxy : -0.001328 f0 : -0.000139 f : 0.000371 f+1 : -0.000074 f-1 : -0.000069 f+2 : 0.000177 f-2 : 0.000492 f+3 : -0.000007 f-3 : -0.000010 6 C s : -0.004533 s : -0.004533 pz : 0.042940 p : 0.042211 px : -0.001296 py : 0.000567 dz2 : -0.000118 d : 0.001586 dxz : 0.001667 dyz : 0.000099 dx2y2 : -0.000091 dxy : 0.000029 f0 : -0.000030 f : 0.000078 f+1 : -0.000031 f-1 : -0.000035 f+2 : 0.000005 f-2 : 0.000171 f+3 : -0.000007 f-3 : 0.000003 7 C s : 0.000416 s : 0.000416 pz : 0.001686 p : -0.003769 px : -0.001194 py : -0.004260 dz2 : 0.000005 d : 0.003852 dxz : 0.000785 dyz : 0.002991 dx2y2 : 0.000052 dxy : 0.000019 f0 : 0.000012 f : 0.000219 f+1 : -0.000007 f-1 : -0.000008 f+2 : 0.000187 f-2 : 0.000022 f+3 : 0.000012 f-3 : 0.000001 8 C s : 0.003864 s : 0.003864 pz : 0.138313 p : 0.155498 px : 0.009371 py : 0.007814 dz2 : -0.000585 d : 0.000190 dxz : -0.000153 dyz : 0.000085 dx2y2 : 0.000377 dxy : 0.000465 f0 : -0.000109 f : -0.000284 f+1 : -0.000096 f-1 : -0.000095 f+2 : 0.000023 f-2 : 0.000000 f+3 : 0.000001 f-3 : -0.000009 9 C s : -0.002396 s : -0.002396 pz : -0.038933 p : -0.051705 px : -0.006703 py : -0.006069 dz2 : 0.000246 d : 0.004964 dxz : 0.004911 dyz : -0.000023 dx2y2 : -0.000106 dxy : -0.000062 f0 : 0.000053 f : 0.000461 f+1 : 0.000019 f-1 : 0.000021 f+2 : 0.000020 f-2 : 0.000327 f+3 : 0.000012 f-3 : 0.000008 10 C s : -0.002469 s : -0.002469 pz : -0.039104 p : -0.051849 px : -0.006937 py : -0.005807 dz2 : 0.000246 d : 0.004967 dxz : 0.004926 dyz : -0.000044 dx2y2 : -0.000104 dxy : -0.000057 f0 : 0.000054 f : 0.000461 f+1 : 0.000019 f-1 : 0.000022 f+2 : 0.000035 f-2 : 0.000312 f+3 : 0.000010 f-3 : 0.000010 11 C s : 0.003981 s : 0.003981 pz : 0.140738 p : 0.157963 px : 0.009766 py : 0.007459 dz2 : -0.000589 d : 0.000148 dxz : -0.000170 dyz : 0.000064 dx2y2 : 0.000479 dxy : 0.000364 f0 : -0.000112 f : -0.000292 f+1 : -0.000098 f-1 : -0.000097 f+2 : 0.000038 f-2 : -0.000016 f+3 : 0.000001 f-3 : -0.000008 12 C s : 0.000473 s : 0.000473 pz : 0.001081 p : -0.004542 px : -0.001716 py : -0.003906 dz2 : 0.000004 d : 0.003896 dxz : 0.001471 dyz : 0.002352 dx2y2 : -0.000024 dxy : 0.000093 f0 : 0.000013 f : 0.000225 f+1 : -0.000007 f-1 : -0.000007 f+2 : 0.000210 f-2 : 0.000003 f+3 : 0.000006 f-3 : 0.000007 13 C s : -0.004533 s : -0.004533 pz : 0.044127 p : 0.043369 px : -0.000627 py : -0.000131 dz2 : -0.000124 d : 0.001570 dxz : 0.001343 dyz : 0.000427 dx2y2 : -0.000106 dxy : 0.000031 f0 : -0.000031 f : 0.000074 f+1 : -0.000030 f-1 : -0.000037 f+2 : 0.000022 f-2 : 0.000155 f+3 : -0.000003 f-3 : -0.000001 14 C s : 0.000912 s : 0.000912 pz : 0.076120 p : 0.073679 px : -0.001904 py : -0.000537 dz2 : -0.000153 d : 0.006081 dxz : 0.003708 dyz : 0.004149 dx2y2 : -0.000550 dxy : -0.001073 f0 : -0.000141 f : 0.000373 f+1 : -0.000076 f-1 : -0.000067 f+2 : 0.000380 f-2 : 0.000293 f+3 : 0.000001 f-3 : -0.000017 15 H s : -0.003357 s : -0.003357 pz : 0.000196 p : 0.000207 px : -0.000016 py : 0.000026 16 H s : -0.000293 s : -0.000293 pz : 0.000005 p : -0.000008 px : 0.000001 py : -0.000013 17 H s : -0.008937 s : -0.008937 pz : 0.000780 p : 0.000828 px : 0.000035 py : 0.000014 18 H s : 0.001722 s : 0.001722 pz : -0.000212 p : -0.000244 px : -0.000029 py : -0.000003 19 H s : -0.000242 s : -0.000242 pz : 0.000002 p : -0.000010 px : -0.000004 py : -0.000008 20 H s : -0.003405 s : -0.003405 pz : 0.000202 p : 0.000212 px : -0.000015 py : 0.000026 21 H s : 0.001672 s : 0.001672 pz : -0.000213 p : -0.000244 px : -0.000028 py : -0.000004 22 H s : -0.009095 s : -0.009095 pz : 0.000794 p : 0.000842 px : 0.000043 py : 0.000006 23 O s : 0.010322 s : 0.010322 pz : 0.197288 p : 0.209761 px : 0.009909 py : 0.002564 dz2 : -0.000048 d : -0.000331 dxz : -0.000111 dyz : -0.000327 dx2y2 : 0.000075 dxy : 0.000079 f0 : -0.000071 f : -0.000167 f+1 : -0.000057 f-1 : -0.000028 f+2 : -0.000012 f-2 : 0.000001 f+3 : 0.000003 f-3 : -0.000001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.202218 0.024888 1 H : 0.202528 0.025213 2 C : -0.134233 0.037129 3 C : -0.073343 0.098747 4 C : -0.073261 0.099022 5 C : -0.155155 0.091007 6 C : -0.076272 0.039909 7 C : -0.099405 0.019141 8 C : -0.075197 0.116559 9 C : -0.077896 -0.009758 10 C : -0.076868 -0.009692 11 C : -0.075059 0.118519 12 C : -0.099434 0.019001 13 C : -0.075327 0.040952 14 C : -0.155887 0.092224 15 H : 0.173238 -0.000500 16 H : 0.166930 -0.000151 17 H : 0.166876 -0.000427 18 H : 0.172197 -0.000149 19 H : 0.167175 -0.000151 20 H : 0.173193 -0.000505 21 H : 0.172080 -0.000147 22 H : 0.166873 -0.000432 23 O : 0.484031 0.199602 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.736726 s : 0.736726 pz : 0.028357 p : 0.061056 px : 0.011365 py : 0.021333 1 H s : 0.736431 s : 0.736431 pz : 0.028888 p : 0.061041 px : 0.011387 py : 0.020766 2 C s : 2.738402 s : 2.738402 pz : 1.016314 p : 2.982505 px : 0.973512 py : 0.992679 dz2 : 0.038338 d : 0.373585 dxz : 0.061984 dyz : 0.079822 dx2y2 : 0.103727 dxy : 0.089712 f0 : 0.003443 f : 0.039742 f+1 : 0.003664 f-1 : 0.004503 f+2 : 0.004762 f-2 : 0.005260 f+3 : 0.010969 f-3 : 0.007139 3 C s : 2.698456 s : 2.698456 pz : 0.799946 p : 2.798586 px : 0.997347 py : 1.001293 dz2 : 0.034516 d : 0.517500 dxz : 0.078959 dyz : 0.071341 dx2y2 : 0.175310 dxy : 0.157375 f0 : 0.004462 f : 0.058801 f+1 : 0.004145 f-1 : 0.004472 f+2 : 0.007201 f-2 : 0.007355 f+3 : 0.021574 f-3 : 0.009592 4 C s : 2.698750 s : 2.698750 pz : 0.800513 p : 2.798931 px : 1.005438 py : 0.992980 dz2 : 0.034481 d : 0.516887 dxz : 0.078102 dyz : 0.071801 dx2y2 : 0.170243 dxy : 0.162260 f0 : 0.004451 f : 0.058693 f+1 : 0.004209 f-1 : 0.004401 f+2 : 0.007793 f-2 : 0.006723 f+3 : 0.019156 f-3 : 0.011960 5 C s : 2.698914 s : 2.698914 pz : 0.840356 p : 2.701863 px : 0.870465 py : 0.991042 dz2 : 0.048008 d : 0.655843 dxz : 0.099129 dyz : 0.088605 dx2y2 : 0.188675 dxy : 0.231426 f0 : 0.006914 f : 0.098534 f+1 : 0.007803 f-1 : 0.006384 f+2 : 0.008219 f-2 : 0.014068 f+3 : 0.037819 f-3 : 0.017329 6 C s : 2.760709 s : 2.760709 pz : 0.863803 p : 2.904047 px : 1.040509 py : 0.999735 dz2 : 0.026326 d : 0.367582 dxz : 0.071788 dyz : 0.014220 dx2y2 : 0.149812 dxy : 0.105434 f0 : 0.003530 f : 0.043934 f+1 : 0.004616 f-1 : 0.003289 f+2 : 0.001437 f-2 : 0.007593 f+3 : 0.014998 f-3 : 0.008472 7 C s : 2.764011 s : 2.764011 pz : 0.843243 p : 2.908100 px : 1.018859 py : 1.045998 dz2 : 0.025772 d : 0.383310 dxz : 0.027745 dyz : 0.056965 dx2y2 : 0.124645 dxy : 0.148183 f0 : 0.003290 f : 0.043985 f+1 : 0.003493 f-1 : 0.004135 f+2 : 0.005306 f-2 : 0.003302 f+3 : 0.016431 f-3 : 0.008028 8 C s : 2.768649 s : 2.768649 pz : 0.808016 p : 2.876919 px : 1.021943 py : 1.046960 dz2 : 0.025694 d : 0.386464 dxz : 0.030318 dyz : 0.059204 dx2y2 : 0.118544 dxy : 0.152704 f0 : 0.003097 f : 0.043165 f+1 : 0.003415 f-1 : 0.004010 f+2 : 0.006057 f-2 : 0.002795 f+3 : 0.016051 f-3 : 0.007740 9 C s : 2.754555 s : 2.754555 pz : 0.865123 p : 2.902891 px : 1.043247 py : 0.994521 dz2 : 0.026018 d : 0.376815 dxz : 0.066522 dyz : 0.013358 dx2y2 : 0.166089 dxy : 0.104828 f0 : 0.003335 f : 0.043635 f+1 : 0.004518 f-1 : 0.003159 f+2 : 0.001423 f-2 : 0.006837 f+3 : 0.016221 f-3 : 0.008142 10 C s : 2.754181 s : 2.754181 pz : 0.864223 p : 2.902282 px : 1.038299 py : 0.999761 dz2 : 0.025991 d : 0.376761 dxz : 0.064961 dyz : 0.014955 dx2y2 : 0.160147 dxy : 0.110707 f0 : 0.003336 f : 0.043645 f+1 : 0.004480 f-1 : 0.003201 f+2 : 0.002211 f-2 : 0.006051 f+3 : 0.013898 f-3 : 0.010468 11 C s : 2.768333 s : 2.768333 pz : 0.807696 p : 2.876744 px : 1.011636 py : 1.057413 dz2 : 0.025679 d : 0.386823 dxz : 0.021095 dyz : 0.068515 dx2y2 : 0.141846 dxy : 0.129687 f0 : 0.003090 f : 0.043159 f+1 : 0.003203 f-1 : 0.004214 f+2 : 0.003776 f-2 : 0.005059 f+3 : 0.014112 f-3 : 0.009704 12 C s : 2.764188 s : 2.764188 pz : 0.842979 p : 2.907819 px : 1.030943 py : 1.033896 dz2 : 0.025792 d : 0.383381 dxz : 0.037759 dyz : 0.046990 dx2y2 : 0.107536 dxy : 0.165305 f0 : 0.003293 f : 0.044046 f+1 : 0.003744 f-1 : 0.003895 f+2 : 0.006970 f-2 : 0.001646 f+3 : 0.014535 f-3 : 0.009962 13 C s : 2.760758 s : 2.760758 pz : 0.862816 p : 2.902959 px : 1.047683 py : 0.992460 dz2 : 0.026363 d : 0.367646 dxz : 0.069747 dyz : 0.016138 dx2y2 : 0.132966 dxy : 0.122431 f0 : 0.003533 f : 0.043965 f+1 : 0.004553 f-1 : 0.003362 f+2 : 0.002022 f-2 : 0.006999 f+3 : 0.013883 f-3 : 0.009613 14 C s : 2.698756 s : 2.698756 pz : 0.839138 p : 2.701038 px : 0.833661 py : 1.028238 dz2 : 0.048067 d : 0.657160 dxz : 0.102223 dyz : 0.086104 dx2y2 : 0.195440 dxy : 0.225326 f0 : 0.006940 f : 0.098933 f+1 : 0.008608 f-1 : 0.005596 f+2 : 0.010526 f-2 : 0.011856 f+3 : 0.032379 f-3 : 0.023028 15 H s : 0.764469 s : 0.764469 pz : 0.012944 p : 0.062293 px : 0.010239 py : 0.039110 16 H s : 0.771992 s : 0.771992 pz : 0.012285 p : 0.061078 px : 0.031699 py : 0.017094 17 H s : 0.772090 s : 0.772090 pz : 0.011769 p : 0.061033 px : 0.031073 py : 0.018192 18 H s : 0.766620 s : 0.766620 pz : 0.012820 p : 0.061183 px : 0.010338 py : 0.038026 19 H s : 0.771692 s : 0.771692 pz : 0.012272 p : 0.061134 px : 0.026938 py : 0.021923 20 H s : 0.764546 s : 0.764546 pz : 0.012918 p : 0.062262 px : 0.011324 py : 0.038019 21 H s : 0.766770 s : 0.766770 pz : 0.012796 p : 0.061150 px : 0.011195 py : 0.037158 22 H s : 0.772088 s : 0.772088 pz : 0.011779 p : 0.061039 px : 0.035148 py : 0.014112 23 O s : 3.182279 s : 3.182279 pz : 1.410009 p : 4.196822 px : 1.253741 py : 1.533072 dz2 : 0.010529 d : 0.129386 dxz : 0.031427 dyz : 0.006336 dx2y2 : 0.037275 dxy : 0.043819 f0 : 0.000674 f : 0.007482 f+1 : 0.000968 f-1 : 0.000243 f+2 : 0.000336 f-2 : 0.001311 f+3 : 0.002590 f-3 : 0.001360 SPIN 0 H s : 0.025430 s : 0.025430 pz : -0.000345 p : -0.000542 px : -0.000022 py : -0.000175 1 H s : 0.025762 s : 0.025762 pz : -0.000355 p : -0.000549 px : -0.000022 py : -0.000172 2 C s : -0.001147 s : -0.001147 pz : 0.011572 p : 0.005511 px : -0.002397 py : -0.003665 dz2 : 0.000508 d : 0.030058 dxz : 0.001492 dyz : 0.027339 dx2y2 : 0.000286 dxy : 0.000433 f0 : 0.001196 f : 0.002707 f+1 : 0.000010 f-1 : 0.000143 f+2 : 0.001043 f-2 : 0.000233 f+3 : 0.000024 f-3 : 0.000058 3 C s : 0.002003 s : 0.002003 pz : 0.088489 p : 0.091144 px : 0.002082 py : 0.000572 dz2 : -0.000413 d : 0.005689 dxz : -0.002184 dyz : 0.009297 dx2y2 : -0.000214 dxy : -0.000797 f0 : -0.000203 f : -0.000089 f+1 : -0.000091 f-1 : -0.000111 f+2 : 0.000673 f-2 : -0.000186 f+3 : -0.000117 f-3 : -0.000054 4 C s : 0.002007 s : 0.002007 pz : 0.088678 p : 0.091332 px : 0.002071 py : 0.000583 dz2 : -0.000414 d : 0.005763 dxz : -0.002808 dyz : 0.009996 dx2y2 : -0.000295 dxy : -0.000717 f0 : -0.000203 f : -0.000080 f+1 : -0.000092 f-1 : -0.000110 f+2 : 0.000448 f-2 : 0.000048 f+3 : -0.000117 f-3 : -0.000053 5 C s : 0.000140 s : 0.000140 pz : 0.062353 p : 0.058179 px : -0.002335 py : -0.001839 dz2 : -0.000023 d : 0.027693 dxz : 0.011176 dyz : 0.015685 dx2y2 : 0.000391 dxy : 0.000463 f0 : 0.000277 f : 0.004995 f+1 : -0.000014 f-1 : -0.000053 f+2 : 0.001220 f-2 : 0.003302 f+3 : 0.000077 f-3 : 0.000186 6 C s : 0.000551 s : 0.000551 pz : 0.034762 p : 0.034809 px : -0.000421 py : 0.000468 dz2 : -0.000182 d : 0.003818 dxz : 0.004416 dyz : 0.000165 dx2y2 : -0.000556 dxy : -0.000024 f0 : -0.000047 f : 0.000731 f+1 : -0.000037 f-1 : -0.000038 f+2 : -0.000024 f-2 : 0.000949 f+3 : -0.000074 f-3 : 0.000002 7 C s : -0.000403 s : -0.000403 pz : 0.005014 p : 0.002915 px : -0.000333 py : -0.001766 dz2 : 0.000013 d : 0.014934 dxz : 0.003466 dyz : 0.010740 dx2y2 : 0.000468 dxy : 0.000246 f0 : 0.000135 f : 0.001695 f+1 : -0.000000 f-1 : -0.000006 f+2 : 0.001224 f-2 : 0.000256 f+3 : 0.000040 f-3 : 0.000047 8 C s : 0.002840 s : 0.002840 pz : 0.113605 p : 0.118169 px : 0.002494 py : 0.002070 dz2 : -0.000523 d : -0.003614 dxz : -0.001136 dyz : -0.001279 dx2y2 : -0.000314 dxy : -0.000362 f0 : -0.000288 f : -0.000835 f+1 : -0.000107 f-1 : -0.000117 f+2 : -0.000068 f-2 : -0.000145 f+3 : -0.000032 f-3 : -0.000079 9 C s : -0.001388 s : -0.001388 pz : -0.027010 p : -0.031115 px : -0.002761 py : -0.001343 dz2 : 0.000167 d : 0.020040 dxz : 0.017989 dyz : 0.000915 dx2y2 : 0.000386 dxy : 0.000583 f0 : 0.000273 f : 0.002705 f+1 : 0.000031 f-1 : 0.000029 f+2 : 0.000118 f-2 : 0.002119 f+3 : 0.000047 f-3 : 0.000089 10 C s : -0.001397 s : -0.001397 pz : -0.027137 p : -0.031272 px : -0.002724 py : -0.001411 dz2 : 0.000168 d : 0.020246 dxz : 0.018064 dyz : 0.001032 dx2y2 : 0.000440 dxy : 0.000541 f0 : 0.000276 f : 0.002732 f+1 : 0.000031 f-1 : 0.000030 f+2 : 0.000291 f-2 : 0.001968 f+3 : 0.000059 f-3 : 0.000079 11 C s : 0.002892 s : 0.002892 pz : 0.115527 p : 0.120169 px : 0.002501 py : 0.002140 dz2 : -0.000530 d : -0.003692 dxz : -0.000966 dyz : -0.001508 dx2y2 : -0.000324 dxy : -0.000364 f0 : -0.000292 f : -0.000850 f+1 : -0.000106 f-1 : -0.000121 f+2 : 0.000012 f-2 : -0.000230 f+3 : -0.000040 f-3 : -0.000072 12 C s : -0.000418 s : -0.000418 pz : 0.004610 p : 0.002456 px : -0.000477 py : -0.001677 dz2 : 0.000015 d : 0.015228 dxz : 0.005887 dyz : 0.008596 dx2y2 : 0.000441 dxy : 0.000288 f0 : 0.000139 f : 0.001735 f+1 : -0.000000 f-1 : -0.000005 f+2 : 0.001463 f-2 : 0.000049 f+3 : 0.000038 f-3 : 0.000051 13 C s : 0.000574 s : 0.000574 pz : 0.035742 p : 0.035815 px : -0.000223 py : 0.000296 dz2 : -0.000186 d : 0.003830 dxz : 0.003797 dyz : 0.000803 dx2y2 : -0.000621 dxy : 0.000037 f0 : -0.000049 f : 0.000732 f+1 : -0.000035 f-1 : -0.000042 f+2 : 0.000092 f-2 : 0.000840 f+3 : -0.000039 f-3 : -0.000034 14 C s : 0.000157 s : 0.000157 pz : 0.063300 p : 0.059153 px : -0.002797 py : -0.001350 dz2 : -0.000026 d : 0.027866 dxz : 0.015378 dyz : 0.011650 dx2y2 : 0.000623 dxy : 0.000240 f0 : 0.000279 f : 0.005048 f+1 : -0.000005 f-1 : -0.000064 f+2 : 0.002628 f-2 : 0.001944 f+3 : 0.000081 f-3 : 0.000185 15 H s : -0.001283 s : -0.001283 pz : 0.000652 p : 0.000783 px : -0.000016 py : 0.000147 16 H s : -0.000185 s : -0.000185 pz : 0.000073 p : 0.000034 px : -0.000004 py : -0.000035 17 H s : -0.003257 s : -0.003257 pz : 0.002325 p : 0.002830 px : 0.000362 py : 0.000143 18 H s : 0.000623 s : 0.000623 pz : -0.000573 p : -0.000772 px : -0.000070 py : -0.000129 19 H s : -0.000174 s : -0.000174 pz : 0.000064 p : 0.000023 px : -0.000016 py : -0.000026 20 H s : -0.001310 s : -0.001310 pz : 0.000670 p : 0.000805 px : -0.000010 py : 0.000145 21 H s : 0.000630 s : 0.000630 pz : -0.000575 p : -0.000776 px : -0.000073 py : -0.000128 22 H s : -0.003314 s : -0.003314 pz : 0.002368 p : 0.002882 px : 0.000439 py : 0.000075 23 O s : 0.004426 s : 0.004426 pz : 0.186783 p : 0.193997 px : 0.004639 py : 0.002574 dz2 : 0.000015 d : 0.000875 dxz : -0.000865 dyz : 0.002250 dx2y2 : -0.000161 dxy : -0.000364 f0 : 0.000304 f : 0.000304 f+1 : -0.000055 f-1 : -0.000017 f+2 : 0.000117 f-2 : -0.000025 f+3 : -0.000010 f-3 : -0.000011 ***************************** * 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 0.8125 1.0000 0.1875 0.9532 0.9519 0.0012 1 H 0.8137 1.0000 0.1863 0.9536 0.9523 0.0013 2 C 6.1380 6.0000 -0.1380 3.9032 3.9022 0.0010 3 C 5.8810 6.0000 0.1190 3.7603 3.7444 0.0160 4 C 5.9096 6.0000 0.0904 3.7930 3.7770 0.0161 5 C 5.6468 6.0000 0.3532 3.6986 3.6900 0.0085 6 C 6.3047 6.0000 -0.3047 3.8792 3.8769 0.0023 7 C 6.0632 6.0000 -0.0632 3.8225 3.8220 0.0004 8 C 6.0535 6.0000 -0.0535 3.8381 3.8186 0.0194 9 C 6.3027 6.0000 -0.3027 3.7996 3.7980 0.0017 10 C 6.2683 6.0000 -0.2683 3.8241 3.8225 0.0017 11 C 6.0565 6.0000 -0.0565 3.8163 3.7962 0.0201 12 C 6.0710 6.0000 -0.0710 3.8294 3.8289 0.0004 13 C 6.3048 6.0000 -0.3048 3.8524 3.8500 0.0024 14 C 5.6321 6.0000 0.3679 3.6847 3.6760 0.0087 15 H 0.8372 1.0000 0.1628 0.9730 0.9730 0.0000 16 H 0.8355 1.0000 0.1645 0.9531 0.9531 0.0000 17 H 0.8353 1.0000 0.1647 0.9528 0.9527 0.0001 18 H 0.8315 1.0000 0.1685 0.9564 0.9564 0.0000 19 H 0.8388 1.0000 0.1612 0.9553 0.9553 0.0000 20 H 0.8360 1.0000 0.1640 0.9717 0.9717 0.0000 21 H 0.8339 1.0000 0.1661 0.9563 0.9563 0.0000 22 H 0.8325 1.0000 0.1675 0.9505 0.9504 0.0001 23 O 8.0612 8.0000 -0.0612 2.4543 2.4111 0.0433 Mayer bond orders larger than 0.1 B( 0-H , 2-C ) : 0.8656 B( 1-H , 2-C ) : 0.8631 B( 2-C , 3-C ) : 1.0656 B( 2-C , 4-C ) : 1.0312 B( 3-C , 5-C ) : 1.2522 B( 3-C , 9-C ) : 1.2143 B( 4-C , 10-C ) : 1.2608 B( 4-C , 14-C ) : 1.2563 B( 5-C , 6-C ) : 1.2142 B( 5-C , 23-O ) : 1.1129 B( 6-C , 7-C ) : 1.4255 B( 6-C , 15-H ) : 1.0289 B( 7-C , 8-C ) : 1.2660 B( 7-C , 16-H ) : 0.9740 B( 8-C , 9-C ) : 1.3611 B( 8-C , 17-H ) : 0.9763 B( 9-C , 18-H ) : 1.0213 B( 10-C , 11-C ) : 1.3513 B( 10-C , 21-H ) : 1.0087 B( 11-C , 12-C ) : 1.2640 B( 11-C , 22-H ) : 0.9739 B( 12-C , 13-C ) : 1.4168 B( 12-C , 19-H ) : 0.9847 B( 13-C , 14-C ) : 1.1980 B( 13-C , 20-H ) : 1.0266 B( 14-C , 23-O ) : 1.1093 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 53 sec Total time .... 53.752 sec Sum of individual times .... 53.089 sec ( 98.8%) Fock matrix formation .... 50.859 sec ( 94.6%) Split-RI-J .... 4.159 sec ( 8.2% of F) Chain of spheres X .... 40.208 sec ( 79.1% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 3.061 sec ( 6.0% of F) Basis function eval. .... 0.417 sec ( 13.6% of XC) Density eval. .... 0.892 sec ( 29.2% of XC) XC-Functional eval. .... 0.044 sec ( 1.4% of XC) XC-Potential eval. .... 1.471 sec ( 48.1% of XC) Diagonalization .... 0.099 sec ( 0.2%) Density matrix formation .... 0.036 sec ( 0.1%) Population analysis .... 0.113 sec ( 0.2%) Initial guess .... 0.145 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.114 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.526 sec ( 1.0%) Grid generation .... 1.312 sec ( 2.4%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -575.405664643520 ------------------------- -------------------- *** 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 ... Xthylium.gbw Electron density file ... Xthylium.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.281348, 2.997994 0.011128) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.23833 2.73213 -0.01951 Nuclear contribution : -0.31710 -3.41483 0.02619 ----------------------------------------- Total Dipole Moment : -0.07877 -0.68270 0.00668 ----------------------------------------- Magnitude (a.u.) : 0.68726 Magnitude (Debye) : 1.74689 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.070255 0.015668 0.012841 Rotational constants in MHz : 2106.185437 469.723648 384.949365 Dipole components along the rotational axes: x,y,z [a.u.] : 0.014558 -0.687106 0.002309 x,y,z [Debye]: 0.037004 -1.746484 0.005870 ************************************************************ * 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 ... 24 Basis set dimensions ... 494 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 ( 74.4 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.5 sec) Transforming the overlap derivative matrices ... done ( 0.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 9.2 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 ( 158.6 sec) Exchange-correlation integral derivatives ... done ( 138.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.4 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 71.7 sec) XC Response fock operator R(S(x)) ... done ( 49.3 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: 0.012022262068 CP-SCF ITERATION 2: 0.006886183718 CP-SCF ITERATION 3: 0.000810601994 CP-SCF ITERATION 4: 0.000145740576 CP-SCF ITERATION 5: 0.000028623439 CP-SCF ITERATION 6: 0.000008313039 CP-SCF ITERATION 7: 0.000001459209 CP-SCF ITERATION 8: 0.000000482326 CP-SCF ITERATION 9: 0.000000075899 CP-SCF ITERATION 10: 0.000000011581 CP-SCF ITERATION 11: 0.000000009939 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.017601471431 CP-SCF ITERATION 2: 0.002775663070 CP-SCF ITERATION 3: 0.000688663687 CP-SCF ITERATION 4: 0.000100475271 CP-SCF ITERATION 5: 0.000042869846 CP-SCF ITERATION 6: 0.000004162929 CP-SCF ITERATION 7: 0.000000874473 CP-SCF ITERATION 8: 0.000000261255 CP-SCF ITERATION 9: 0.000000044214 CP-SCF ITERATION 10: 0.000000009595 ... done ( 867.3 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 ( 2.0 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 703.6 sec) Exchange-correlation Hessian ... done ( 38.1 sec) Dipol derivatives ... done ( 4.5 sec) Total SCF Hessian time: 0 days 0 hours 35 min 40 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 1072.1 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -36.78 cm**-1 ***imaginary mode*** 7: 93.12 cm**-1 8: 160.51 cm**-1 9: 226.73 cm**-1 10: 228.06 cm**-1 11: 293.02 cm**-1 12: 389.09 cm**-1 13: 396.75 cm**-1 14: 410.00 cm**-1 15: 428.25 cm**-1 16: 487.17 cm**-1 17: 515.30 cm**-1 18: 521.72 cm**-1 19: 566.45 cm**-1 20: 596.42 cm**-1 21: 656.32 cm**-1 22: 661.63 cm**-1 23: 710.30 cm**-1 24: 736.72 cm**-1 25: 766.66 cm**-1 26: 771.76 cm**-1 27: 817.75 cm**-1 28: 821.52 cm**-1 29: 865.30 cm**-1 30: 868.88 cm**-1 31: 907.61 cm**-1 32: 909.10 cm**-1 33: 965.02 cm**-1 34: 966.83 cm**-1 35: 990.12 cm**-1 36: 995.26 cm**-1 37: 1038.81 cm**-1 38: 1041.89 cm**-1 39: 1109.63 cm**-1 40: 1128.89 cm**-1 41: 1141.38 cm**-1 42: 1154.86 cm**-1 43: 1167.23 cm**-1 44: 1188.27 cm**-1 45: 1214.21 cm**-1 46: 1222.39 cm**-1 47: 1238.70 cm**-1 48: 1263.29 cm**-1 49: 1295.76 cm**-1 50: 1314.88 cm**-1 51: 1354.87 cm**-1 52: 1400.67 cm**-1 53: 1410.32 cm**-1 54: 1437.33 cm**-1 55: 1482.65 cm**-1 56: 1508.81 cm**-1 57: 1509.79 cm**-1 58: 1555.53 cm**-1 59: 1587.53 cm**-1 60: 1616.68 cm**-1 61: 1644.46 cm**-1 62: 2991.57 cm**-1 63: 3013.71 cm**-1 64: 3184.36 cm**-1 65: 3184.74 cm**-1 66: 3196.81 cm**-1 67: 3196.94 cm**-1 68: 3203.57 cm**-1 69: 3203.92 cm**-1 70: 3213.24 cm**-1 71: 3213.61 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 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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 6 7 8 9 10 11 0 -0.024563 0.053592 0.037092 0.008744 0.162869 -0.018353 1 -0.262756 -0.000860 0.367285 0.145952 -0.017137 -0.246053 2 0.461501 -0.007011 -0.447597 -0.000770 0.006583 0.169677 3 0.024192 -0.054089 -0.037411 0.016786 -0.163927 0.018107 4 0.273158 0.000773 -0.379840 0.138200 0.024202 0.252175 5 0.455028 -0.006938 -0.438370 -0.011089 0.005998 0.163405 6 -0.000261 -0.000092 0.000074 0.014035 0.000088 -0.000013 7 0.002283 -0.000003 -0.002298 0.152827 0.003789 0.000425 8 0.239460 -0.003494 -0.138198 -0.003208 0.002149 -0.035883 9 -0.000178 -0.000021 0.000092 -0.020565 -0.000534 0.000376 10 0.000368 0.000435 0.000119 0.126126 0.004332 -0.001406 11 0.054945 0.063795 0.084317 -0.005567 0.198408 -0.154192 12 0.000113 0.000062 -0.000370 0.044076 0.001305 0.000117 13 0.000463 -0.000495 0.000120 0.120802 0.001530 -0.000899 14 0.053063 -0.065495 0.078432 0.004467 -0.202161 -0.164537 15 -0.000054 0.000013 -0.000226 0.027722 0.000572 0.000124 16 0.000507 -0.000404 0.000046 0.128182 0.004286 -0.000552 17 0.077116 -0.063787 0.086819 -0.004705 0.183685 -0.008949 18 0.000030 0.000141 -0.000434 0.121493 0.002921 -0.000105 19 -0.000027 -0.001216 0.000001 -0.024449 0.000450 -0.000941 20 0.006070 -0.207940 -0.026069 -0.003473 0.157139 -0.156282 21 0.000005 0.000057 -0.000051 0.044499 0.001233 -0.000070 22 -0.000962 -0.000809 -0.000071 -0.175393 -0.004985 0.000023 23 -0.112127 -0.132729 -0.139784 0.003218 -0.129032 -0.041066 24 -0.000217 0.000015 0.000337 -0.055209 -0.001356 0.000322 25 -0.001192 0.000565 0.000509 -0.176533 -0.005043 0.001157 26 -0.163708 0.119993 -0.039541 0.004608 -0.146502 0.178396 27 -0.000294 -0.000101 0.000508 -0.116157 -0.002947 0.000567 28 -0.000692 0.001259 0.000865 -0.027890 0.000289 -0.000647 29 -0.076978 0.210231 0.089451 -0.002250 0.144186 -0.049372 30 0.000515 0.000346 -0.000608 0.109501 0.002696 -0.000159 31 -0.000757 -0.001443 0.000931 -0.048212 -0.002225 -0.000305 32 -0.085822 -0.210034 0.084671 0.004625 -0.141793 -0.044946 33 0.000533 0.000203 -0.000062 0.021075 0.000163 -0.000461 34 -0.001417 -0.000642 0.000568 -0.184225 -0.003447 0.001191 35 -0.167555 -0.111876 -0.038369 -0.002050 0.143081 0.174439 36 0.000172 -0.000127 0.000473 -0.076389 -0.001999 -0.000093 37 -0.000945 0.000928 -0.000100 -0.164580 -0.003089 -0.000136 38 -0.107341 0.141338 -0.137044 -0.003247 0.134519 -0.040472 39 -0.000129 -0.000271 0.000502 -0.124086 -0.002687 0.000051 40 0.000162 0.001437 -0.000055 -0.000866 -0.001154 -0.000719 41 0.014582 0.208841 -0.024353 0.003377 -0.154340 -0.149340 42 -0.000112 -0.000108 -0.000079 -0.003256 0.000330 -0.000138 43 0.000701 0.000346 0.000102 0.131675 0.001863 0.000050 44 0.078778 0.059001 0.084410 0.004544 -0.189896 -0.018796 45 0.000193 0.000191 -0.001047 0.294996 0.007267 -0.000534 46 0.000142 -0.002111 -0.000233 -0.020865 0.000747 -0.001539 47 0.033884 -0.355138 -0.061454 -0.004224 0.193869 -0.254333 48 0.000192 0.000148 -0.000103 0.093810 0.002699 -0.000214 49 -0.001501 -0.001327 -0.000461 -0.265143 -0.008361 0.000203 50 -0.177270 -0.241539 -0.283633 0.007765 -0.329869 -0.067953 51 -0.000148 -0.000085 0.000549 -0.103587 -0.002366 0.000353 52 -0.001942 0.001209 0.000534 -0.256811 -0.008439 0.003192 53 -0.273886 0.225528 -0.084734 0.010768 -0.381465 0.449551 54 -0.000362 -0.000278 0.001124 -0.281255 -0.006823 0.000775 55 -0.000827 0.002188 0.000986 -0.025699 0.000339 -0.000381 56 -0.109142 0.365856 0.123285 -0.001419 0.149745 -0.013802 57 0.000191 -0.000336 0.001051 -0.141371 -0.004001 -0.000172 58 -0.001550 0.001824 -0.000783 -0.243468 -0.003489 -0.000419 59 -0.168100 0.255046 -0.275624 -0.009304 0.341073 -0.058595 60 -0.000436 -0.000363 0.001267 -0.294327 -0.007038 -0.000259 61 0.000437 0.002405 -0.000442 0.035300 -0.000414 -0.001224 62 0.047787 0.353880 -0.057257 0.003211 -0.184401 -0.234095 63 0.000772 0.000549 -0.001239 0.272629 0.006406 -0.000286 64 -0.001010 -0.002348 0.001213 -0.077528 -0.002863 -0.000002 65 -0.123758 -0.365830 0.117503 0.005155 -0.144573 -0.000299 66 0.000855 0.000376 -0.000054 0.054373 0.000347 -0.001107 67 -0.002278 -0.001112 0.000548 -0.273262 -0.003893 0.002989 68 -0.281345 -0.212455 -0.081061 -0.007136 0.378616 0.448338 69 -0.000148 -0.000069 -0.000195 0.014947 0.000450 -0.000282 70 0.001015 -0.000009 0.000153 0.160141 0.003771 0.001508 71 0.150801 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47 0.002381 0.001311 -0.004160 -0.000415 0.003139 0.001313 48 0.492613 0.280130 -0.143250 -0.016132 -0.594189 -0.240717 49 0.266550 0.151577 -0.081662 -0.009151 -0.322036 -0.130426 50 -0.001030 -0.000581 0.000334 0.000038 0.001230 0.000504 51 -0.367487 -0.203906 -0.559547 -0.054897 -0.288758 -0.119138 52 0.217376 0.120536 0.333883 0.032735 0.174940 0.072133 53 -0.001521 -0.000847 -0.002351 -0.000229 -0.001229 -0.000505 54 0.003724 0.002163 0.003959 0.000373 0.002246 0.000982 55 0.322558 0.185912 0.248541 0.024975 0.095218 0.044266 56 -0.001961 -0.001138 -0.001514 -0.000151 -0.000576 -0.000270 57 0.248268 -0.447133 -0.002365 0.042873 -0.219048 0.526465 58 -0.202113 0.363990 0.002356 -0.039423 0.178510 -0.428923 59 0.001945 -0.003506 -0.000023 0.000365 -0.001715 0.004115 60 0.050653 -0.088272 -0.012954 0.131932 0.039696 -0.098533 61 0.252318 -0.439994 -0.064084 0.652106 0.191617 -0.476334 62 -0.001660 0.002890 0.000419 -0.004278 -0.001256 0.003121 63 -0.026149 0.048141 -0.004138 0.042836 -0.006187 0.017236 64 -0.144806 0.266740 -0.023725 0.243832 -0.037191 0.102563 65 0.000846 -0.001553 0.000138 -0.001428 0.000217 -0.000600 66 -0.206220 0.360532 -0.065043 0.647267 -0.143688 0.350574 67 -0.074765 0.130557 -0.023862 0.237225 -0.053741 0.131015 68 0.000014 -0.000020 0.000003 -0.000049 0.000019 -0.000053 69 -0.000139 0.000022 -0.000203 0.000156 0.000025 0.000002 70 0.000021 0.000068 -0.000082 -0.000139 0.000035 0.000080 71 -0.000003 0.000001 0.000001 0.000002 0.000002 -0.000002 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 93.12 0.000036 ( -0.002003 -0.003349 -0.004546) 8: 160.51 16.085565 ( -0.078268 0.033789 -4.009775) 9: 226.73 3.790101 ( -0.139016 -1.941819 -0.010655) 10: 228.06 0.004933 ( -0.015624 -0.010034 0.067737) 11: 293.02 1.305949 ( 0.030571 -0.022844 1.142144) 12: 389.09 0.046786 ( 0.080110 -0.196214 -0.043226) 13: 396.75 16.102346 ( -0.044205 0.016029 -4.012497) 14: 410.00 22.254563 ( 4.697659 -0.430211 0.038445) 15: 428.25 0.088643 ( -0.010965 0.055477 0.292309) 16: 487.17 0.012025 ( 0.047426 -0.058062 0.080030) 17: 515.30 50.574211 ( 7.074151 -0.728181 -0.018760) 18: 521.72 0.119629 ( -0.090012 0.057718 0.328931) 19: 566.45 0.458442 ( -0.091107 -0.670906 0.005167) 20: 596.42 218.447037 ( 14.714870 -1.385386 0.018543) 21: 656.32 21.906563 ( -0.129793 -0.176876 -4.675300) 22: 661.63 4.110269 ( 0.137205 2.010823 -0.219164) 23: 710.30 0.327285 ( -0.006380 0.083861 0.565872) 24: 736.72 1.088538 ( -0.133640 -1.034612 -0.016012) 25: 766.66 206.993986 ( -0.143074 -0.054357 -14.386471) 26: 771.76 2.244001 ( -0.039135 0.031766 -1.497151) 27: 817.75 0.204264 ( -0.099498 0.121271 -0.423860) 28: 821.52 46.648502 ( -6.781486 0.809059 0.073301) 29: 865.30 0.064743 ( -0.058802 -0.235387 0.076668) 30: 868.88 12.649875 ( -0.544384 -3.514455 0.046105) 31: 907.61 2.217461 ( -0.259067 -0.054099 1.465407) 32: 909.10 9.816867 ( -3.111344 0.334623 -0.156303) 33: 965.02 0.210588 ( 0.030350 -0.044573 -0.455720) 34: 966.83 8.928664 ( 0.072883 -0.039351 -2.986939) 35: 990.12 0.669060 ( -0.044512 0.042015 -0.815668) 36: 995.26 0.827481 ( -0.061410 0.055029 0.905915) 37: 1038.81 39.215390 ( -6.244357 0.472605 -0.006398) 38: 1041.89 0.639626 ( -0.357584 0.715289 -0.011037) 39: 1109.63 459.810586 (-21.356207 1.929081 -0.040517) 40: 1128.89 48.783248 ( -0.373699 -6.974286 0.054141) 41: 1141.38 472.229080 ( 21.641948 -1.962974 0.043794) 42: 1154.86 10.896949 ( -0.705855 -3.224644 0.019735) 43: 1167.23 0.101285 ( -0.055507 -0.305840 -0.068306) 44: 1188.27 180.628672 (-13.390161 1.138399 -0.190547) 45: 1214.21 732.766575 (-26.973279 2.282098 0.028600) 46: 1222.39 24.591915 ( -3.934115 3.018704 -0.045601) 47: 1238.70 385.579481 ( 19.536028 -1.980658 0.009042) 48: 1263.29 5.049452 ( 2.222355 0.332301 -0.012846) 49: 1295.76 0.031741 ( 0.034585 0.174729 0.003765) 50: 1314.88 109.890363 ( -0.844830 -10.448654 0.047538) 51: 1354.87 53.866389 ( -7.294330 0.811456 0.026040) 52: 1400.67 142.030022 ( 11.874736 -1.006641 0.085640) 53: 1410.32 40.311264 ( -0.204140 -6.345680 0.044066) 54: 1437.33 74.622555 ( -8.597630 0.837835 -0.036650) 55: 1482.65 40.910057 ( -0.701492 -6.357458 0.026378) 56: 1508.81 7.163455 ( 2.455591 -1.064673 -0.000245) 57: 1509.79 5.294857 ( -1.641265 -1.612350 0.037858) 58: 1555.53 658.966706 (-25.566602 2.304433 -0.071867) 59: 1587.53 5.128309 ( 1.485376 -1.708921 0.039456) 60: 1616.68 481.077405 (-21.852030 1.887937 -0.043635) 61: 1644.46 5.708626 ( 0.492014 -2.337969 0.021197) 62: 2991.57 29.240544 ( -0.379242 -5.389364 0.226886) 63: 3013.71 7.662169 ( 0.032912 0.582677 2.705841) 64: 3184.36 2.829132 ( -1.675303 -0.147934 -0.024624) 65: 3184.74 1.024174 ( -0.798907 0.621187 -0.006996) 66: 3196.81 2.978748 ( 1.586253 -0.680098 0.004021) 67: 3196.94 3.931582 ( -0.505492 -1.917154 0.024072) 68: 3203.57 2.405919 ( 1.548146 0.093878 -0.018663) 69: 3203.92 1.413369 ( -1.139774 0.338000 -0.006290) 70: 3213.24 19.148367 ( 4.325278 -0.662805 -0.032007) 71: 3213.61 3.746940 ( -1.874403 -0.482968 0.017190) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 65 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 182.22 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 93.12 E(vib) ... 0.47 freq. 160.51 E(vib) ... 0.39 freq. 226.73 E(vib) ... 0.33 freq. 228.06 E(vib) ... 0.33 freq. 293.02 E(vib) ... 0.27 freq. 389.09 E(vib) ... 0.20 freq. 396.75 E(vib) ... 0.20 freq. 410.00 E(vib) ... 0.19 freq. 428.25 E(vib) ... 0.18 freq. 487.17 E(vib) ... 0.15 freq. 515.30 E(vib) ... 0.13 freq. 521.72 E(vib) ... 0.13 freq. 566.45 E(vib) ... 0.11 freq. 596.42 E(vib) ... 0.10 freq. 656.32 E(vib) ... 0.08 freq. 661.63 E(vib) ... 0.08 freq. 710.30 E(vib) ... 0.07 freq. 736.72 E(vib) ... 0.06 freq. 766.66 E(vib) ... 0.06 freq. 771.76 E(vib) ... 0.05 freq. 817.75 E(vib) ... 0.05 freq. 821.52 E(vib) ... 0.05 freq. 865.30 E(vib) ... 0.04 freq. 868.88 E(vib) ... 0.04 freq. 907.61 E(vib) ... 0.03 freq. 909.10 E(vib) ... 0.03 freq. 965.02 E(vib) ... 0.03 freq. 966.83 E(vib) ... 0.03 freq. 990.12 E(vib) ... 0.02 freq. 995.26 E(vib) ... 0.02 freq. 1038.81 E(vib) ... 0.02 freq. 1041.89 E(vib) ... 0.02 freq. 1109.63 E(vib) ... 0.02 freq. 1128.89 E(vib) ... 0.01 freq. 1141.38 E(vib) ... 0.01 freq. 1154.86 E(vib) ... 0.01 freq. 1167.23 E(vib) ... 0.01 freq. 1188.27 E(vib) ... 0.01 freq. 1214.21 E(vib) ... 0.01 freq. 1222.39 E(vib) ... 0.01 freq. 1238.70 E(vib) ... 0.01 freq. 1263.29 E(vib) ... 0.01 freq. 1295.76 E(vib) ... 0.01 freq. 1314.88 E(vib) ... 0.01 freq. 1354.87 E(vib) ... 0.01 freq. 1400.67 E(vib) ... 0.00 freq. 1410.32 E(vib) ... 0.00 freq. 1437.33 E(vib) ... 0.00 freq. 1482.65 E(vib) ... 0.00 freq. 1508.81 E(vib) ... 0.00 freq. 1509.79 E(vib) ... 0.00 freq. 1555.53 E(vib) ... 0.00 freq. 1587.53 E(vib) ... 0.00 freq. 1616.68 E(vib) ... 0.00 freq. 1644.46 E(vib) ... 0.00 freq. 2991.57 E(vib) ... 0.00 freq. 3013.71 E(vib) ... 0.00 freq. 3184.36 E(vib) ... 0.00 freq. 3184.74 E(vib) ... 0.00 freq. 3196.81 E(vib) ... 0.00 freq. 3196.94 E(vib) ... 0.00 freq. 3203.57 E(vib) ... 0.00 freq. 3203.92 E(vib) ... 0.00 freq. 3213.24 E(vib) ... 0.00 freq. 3213.61 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -575.40566464 Eh Zero point energy ... 0.18989591 Eh 119.16 kcal/mol Thermal vibrational correction ... 0.00655365 Eh 4.11 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 -575.20638254 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00938620 Eh 5.89 kcal/mol Non-thermal (ZPE) correction 0.18989591 Eh 119.16 kcal/mol ----------------------------------------------------------------------- Total correction 0.19928211 Eh 125.05 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -575.20638254 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -575.20543833 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: 0.070255 0.015668 0.012841 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.01026350 Eh 6.44 kcal/mol Rotational entropy ... 0.01478259 Eh 9.28 kcal/mol Translational entropy ... 0.01972108 Eh 12.38 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04542164 Eh 28.50 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -575.20543833 Eh Total entropy correction ... -0.04542164 Eh -28.50 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -575.25085996 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.15480468 Eh 97.14 kcal/mol Timings for individual modules: Sum of individual times ... 2994.706 sec (= 49.912 min) GTO integral calculation ... 13.102 sec (= 0.218 min) 0.4 % SCF iterations ... 696.646 sec (= 11.611 min) 23.3 % SCF Gradient evaluation ... 137.790 sec (= 2.297 min) 4.6 % Geometry relaxation ... 6.055 sec (= 0.101 min) 0.2 % Analytical frequency calculation... 2141.113 sec (= 35.685 min) 71.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 50 minutes 1 seconds 223 msec