***************** * 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 = iPrPh.inp | 1> #Calculationg Reference Substrate for iPrPh Using O3LYP | 2> !UKS Opt Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-TZVP def2/J KDIIS SOSCF TightSCF Pal8 KeepDens | 3> | 4> %MaxCore 1000 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 1 | 12> H -0.14558 -0.82374 -0.14359 | 13> C 0.01825 0.18664 -0.60144 | 14> C 0.86775 0.66597 -0.16155 | 15> H 0.75232 0.78619 0.94365 | 16> H 1.06159 1.68784 -0.56939 | 17> H 1.81901 0.08842 -0.28943 | 18> C 0.13106 -0.02431 -2.13419 | 19> H 0.9958 -0.67474 -2.39663 | 20> H 0.22962 0.9445 -2.67433 | 21> H -0.78637 -0.5253 -2.50688 | 22> C -1.52885 1.21112 -0.25981 | 23> C -1.47309 2.44261 0.42271 | 24> H -0.53046 2.84136 0.77108 | 25> C -2.641 3.17249 0.6619 | 26> H -2.58909 4.11778 1.18673 | 27> C -3.87364 2.68275 0.22539 | 28> H -4.77697 3.24919 0.4124 | 29> C -3.93989 1.46185 -0.45084 | 30> H -4.89606 1.08269 -0.78706 | 31> C -2.77254 0.72915 -0.69213 | 32> H -2.83511 -0.21626 -1.2134 | 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 Small eigenvalue found = 2.324e-02 The first mode is .... 48 The number of degrees of freedom .... 57 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,H 0) 1.1213 0.320975 2. B(C 2,C 1) 1.0700 2.024278 3. B(H 3,C 2) 1.1177 0.325264 4. B(H 4,C 2) 1.1172 0.325863 5. B(H 5,C 2) 1.1202 0.322304 6. B(C 6,C 1) 1.5513 0.345451 7. B(H 7,C 6) 1.1134 0.330411 8. B(H 8,C 6) 1.1136 0.330221 9. B(H 9,C 6) 1.1098 0.334887 10. B(C 10,C 1) 1.8867 0.100744 11. B(C 11,C 10) 1.4091 0.582499 12. B(H 12,C 11) 1.0812 0.371981 13. B(C 13,C 11) 1.3978 0.607063 14. B(H 14,C 13) 1.0825 0.370217 15. B(C 15,C 13) 1.3963 0.610395 16. B(H 16,C 15) 1.0825 0.370143 17. B(C 17,C 15) 1.3972 0.608403 18. B(H 18,C 17) 1.0822 0.370624 19. B(C 19,C 17) 1.3992 0.604021 20. B(C 19,C 10) 1.4021 0.597572 21. B(H 20,C 19) 1.0814 0.371651 22. A(C 2,C 1,C 10) 109.4705 0.387946 23. A(H 0,C 1,C 10) 107.1896 0.259423 24. A(C 2,C 1,C 6) 114.1656 0.484113 25. A(H 0,C 1,C 2) 110.5966 0.425092 26. A(C 6,C 1,C 10) 108.2020 0.289351 27. A(H 0,C 1,C 6) 106.9495 0.314246 28. A(H 3,C 2,H 5) 104.8353 0.281356 29. A(H 4,C 2,H 5) 106.4140 0.281436 30. A(H 3,C 2,H 4) 106.2907 0.281834 31. A(C 1,C 2,H 5) 113.3470 0.425406 32. A(C 1,C 2,H 3) 111.8826 0.426103 33. A(C 1,C 2,H 4) 113.4169 0.426243 34. A(H 8,C 6,H 9) 107.6395 0.283696 35. A(H 7,C 6,H 9) 107.4081 0.283721 36. A(C 1,C 6,H 9) 109.4561 0.316420 37. A(H 7,C 6,H 8) 108.9752 0.283104 38. A(C 1,C 6,H 8) 111.5541 0.315698 39. A(C 1,C 6,H 7) 111.6417 0.315728 40. A(C 1,C 10,C 19) 119.0028 0.315810 41. A(C 11,C 10,C 19) 119.0037 0.426402 42. A(C 1,C 10,C 11) 121.9927 0.314502 43. A(H 12,C 11,C 13) 118.7339 0.353589 44. A(C 10,C 11,C 13) 120.4085 0.427607 45. A(C 10,C 11,H 12) 120.8577 0.351127 46. A(H 14,C 13,C 15) 120.0124 0.353632 47. A(C 11,C 13,C 15) 120.0617 0.431212 48. A(C 11,C 13,H 14) 119.9260 0.353305 49. A(H 16,C 15,C 17) 120.0840 0.353425 50. A(C 13,C 15,C 17) 119.9746 0.431382 51. A(C 13,C 15,H 16) 119.9413 0.353620 52. A(C 15,C 17,H 18) 119.8954 0.353502 53. A(H 18,C 17,C 19) 120.0073 0.353070 54. A(C 15,C 17,C 19) 120.0973 0.430570 55. A(C 17,C 19,H 20) 119.5151 0.353235 56. A(C 10,C 19,H 20) 120.0305 0.352594 57. A(C 10,C 19,C 17) 120.4541 0.429184 58. D(H 5,C 2,C 1,C 6) -60.9385 0.481659 59. D(H 3,C 2,C 1,H 0) -58.5639 0.481659 60. D(H 4,C 2,C 1,C 6) 60.5508 0.481659 61. D(H 3,C 2,C 1,C 10) 59.3230 0.481659 62. D(H 4,C 2,C 1,C 10) -60.9003 0.481659 63. D(H 3,C 2,C 1,C 6) -179.2259 0.481659 64. D(H 4,C 2,C 1,H 0) -178.7872 0.481659 65. D(H 5,C 2,C 1,C 10) 177.6103 0.481659 66. D(H 5,C 2,C 1,H 0) 59.7235 0.481659 67. D(H 8,C 6,C 1,C 2) -61.0313 0.009635 68. D(H 8,C 6,C 1,H 0) 176.2965 0.009635 69. D(H 7,C 6,C 1,C 10) -176.6843 0.009635 70. D(H 7,C 6,C 1,C 2) 61.1666 0.009635 71. D(H 8,C 6,C 1,C 10) 61.1178 0.009635 72. D(H 7,C 6,C 1,H 0) -61.5056 0.009635 73. D(H 9,C 6,C 1,C 10) -57.8997 0.009635 74. D(H 9,C 6,C 1,C 2) 179.9512 0.009635 75. D(H 9,C 6,C 1,H 0) 57.2790 0.009635 76. D(C 19,C 10,C 1,C 6) 58.1574 0.002066 77. D(C 19,C 10,C 1,C 2) -176.8598 0.002066 78. D(C 19,C 10,C 1,H 0) -56.8639 0.002066 79. D(C 11,C 10,C 1,C 6) -122.1767 0.002066 80. D(C 11,C 10,C 1,C 2) 2.8061 0.002066 81. D(C 11,C 10,C 1,H 0) 122.8020 0.002066 82. D(C 13,C 11,C 10,C 19) -0.1222 0.023321 83. D(C 13,C 11,C 10,C 1) -179.7881 0.023321 84. D(H 12,C 11,C 10,C 19) 179.8727 0.023321 85. D(H 12,C 11,C 10,C 1) 0.2068 0.023321 86. D(C 15,C 13,C 11,C 10) 0.0640 0.025438 87. D(H 14,C 13,C 11,H 12) 0.0223 0.025438 88. D(H 14,C 13,C 11,C 10) -179.9827 0.025438 89. D(C 15,C 13,C 11,H 12) -179.9310 0.025438 90. D(C 17,C 15,C 13,H 14) -179.9377 0.025734 91. D(C 17,C 15,C 13,C 11) 0.0156 0.025734 92. D(H 16,C 15,C 13,H 14) -0.0045 0.025734 93. D(H 16,C 15,C 13,C 11) 179.9487 0.025734 94. D(C 19,C 17,C 15,H 16) -179.9685 0.025557 95. D(C 19,C 17,C 15,C 13) -0.0355 0.025557 96. D(H 18,C 17,C 15,H 16) -0.0386 0.025557 97. D(H 18,C 17,C 15,C 13) 179.8945 0.025557 98. D(H 20,C 19,C 17,H 18) -0.1372 0.025170 99. D(C 10,C 19,C 17,H 18) -179.9543 0.025170 100. D(C 10,C 19,C 17,C 15) -0.0244 0.025170 101. D(H 20,C 19,C 10,C 11) -179.7138 0.024606 102. D(H 20,C 19,C 10,C 1) -0.0378 0.024606 103. D(H 20,C 19,C 17,C 15) 179.7927 0.025170 104. D(C 17,C 19,C 10,C 11) 0.1023 0.024606 105. D(C 17,C 19,C 10,C 1) 179.7783 0.024606 ----------------------------------------------------------------- Number of atoms .... 21 Number of degrees of freedom .... 105 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.145580 -0.823740 -0.143590 C 0.018250 0.186640 -0.601440 C 0.867750 0.665970 -0.161550 H 0.752320 0.786190 0.943650 H 1.061590 1.687840 -0.569390 H 1.819010 0.088420 -0.289430 C 0.131060 -0.024310 -2.134190 H 0.995800 -0.674740 -2.396630 H 0.229620 0.944500 -2.674330 H -0.786370 -0.525300 -2.506880 C -1.528850 1.211120 -0.259810 C -1.473090 2.442610 0.422710 H -0.530460 2.841360 0.771080 C -2.641000 3.172490 0.661900 H -2.589090 4.117780 1.186730 C -3.873640 2.682750 0.225390 H -4.776970 3.249190 0.412400 C -3.939890 1.461850 -0.450840 H -4.896060 1.082690 -0.787060 C -2.772540 0.729150 -0.692130 H -2.835110 -0.216260 -1.213400 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.275106 -1.556643 -0.271346 1 C 6.0000 0 12.011 0.034488 0.352698 -1.136557 2 C 6.0000 0 12.011 1.639810 1.258501 -0.305285 3 H 1.0000 0 1.008 1.421679 1.485684 1.783240 4 H 1.0000 0 1.008 2.006114 3.189555 -1.075991 5 H 1.0000 0 1.008 3.437431 0.167090 -0.546943 6 C 6.0000 0 12.011 0.247668 -0.045939 -4.033035 7 H 1.0000 0 1.008 1.881789 -1.275074 -4.528974 8 H 1.0000 0 1.008 0.433919 1.784846 -5.053751 9 H 1.0000 0 1.008 -1.486024 -0.992673 -4.737317 10 C 6.0000 0 12.011 -2.889108 2.288685 -0.490970 11 C 6.0000 0 12.011 -2.783737 4.615864 0.798806 12 H 1.0000 0 1.008 -1.002424 5.369392 1.457130 13 C 6.0000 0 12.011 -4.990767 5.995137 1.250810 14 H 1.0000 0 1.008 -4.892671 7.781476 2.242595 15 C 6.0000 0 12.011 -7.320119 5.069663 0.425925 16 H 1.0000 0 1.008 -9.027165 6.140079 0.779323 17 C 6.0000 0 12.011 -7.445313 2.762496 -0.851964 18 H 1.0000 0 1.008 -9.252213 2.045988 -1.487328 19 C 6.0000 0 12.011 -5.239341 1.377894 -1.307936 20 H 1.0000 0 1.008 -5.357581 -0.408672 -2.292994 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.121309339924 0.00000000 0.00000000 C 2 1 0 1.070005005128 110.59660541 0.00000000 H 3 2 1 1.117695832192 111.88258140 301.43609001 H 3 2 1 1.117195465485 113.41686038 181.21279607 H 3 2 1 1.120184308273 113.34701911 59.72348070 C 2 1 3 1.551305437720 106.94947773 124.87040630 H 7 2 1 1.113422294594 111.64168863 298.49437016 H 7 2 1 1.113578964106 111.55406545 176.29649473 H 7 2 1 1.109759713226 109.45605655 57.27896174 C 2 1 3 1.886740241077 107.18955924 240.72586333 C 11 2 1 1.409081384484 121.99268485 122.80201058 H 12 11 2 1.081163510437 120.85767386 0.20682101 C 12 11 2 1.397837772633 120.40846959 180.21191377 H 14 12 11 1.082457556258 119.92596341 180.01729832 C 14 12 11 1.396347957101 120.06165349 0.06398685 H 16 14 12 1.082511941089 119.94132157 179.94874794 C 16 14 12 1.397237590891 119.97464517 0.00000000 H 18 16 14 1.082158612635 119.89541031 179.89450073 C 18 16 14 1.399205551947 120.09726317 359.96453592 H 20 18 16 1.081405329144 119.51513536 179.79268057 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.118967563864 0.00000000 0.00000000 C 2 1 0 2.022016421618 110.59660541 0.00000000 H 3 2 1 2.112139023869 111.88258140 301.43609001 H 3 2 1 2.111193467825 113.41686038 181.21279607 H 3 2 1 2.116841562151 113.34701911 59.72348070 C 2 1 3 2.931542427354 106.94947773 124.87040630 H 7 2 1 2.104063208186 111.64168863 298.49437016 H 7 2 1 2.104359270657 111.55406545 176.29649473 H 7 2 1 2.097141932457 109.45605655 57.27896174 C 2 1 3 3.565422341484 107.18955924 240.72586333 C 11 2 1 2.662777917082 121.99268485 122.80201058 H 12 11 2 2.043102940714 120.85767386 0.20682101 C 12 11 2 2.641530569927 120.40846959 180.21191377 H 14 12 11 2.045548332921 119.92596341 180.01729832 C 14 12 11 2.638715226581 120.06165349 0.06398685 H 16 14 12 2.045651105357 119.94132157 179.94874794 C 16 14 12 2.640396390805 119.97464517 0.00000000 H 18 16 14 2.044983411344 119.89541031 179.89450073 C 18 16 14 2.644115298242 120.09726317 359.96453592 H 20 18 16 2.043559911844 119.51513536 179.79268057 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3H basis set group => 1 Atom 4H basis set group => 1 Atom 5H basis set group => 1 Atom 6C basis set group => 2 Atom 7H basis set group => 1 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12H basis set group => 1 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15C basis set group => 2 Atom 16H basis set group => 1 Atom 17C basis set group => 2 Atom 18H basis set group => 1 Atom 19C basis set group => 2 Atom 20H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3H basis set group => 1 Atom 4H basis set group => 1 Atom 5H basis set group => 1 Atom 6C basis set group => 2 Atom 7H basis set group => 1 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12H basis set group => 1 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15C basis set group => 2 Atom 16H basis set group => 1 Atom 17C basis set group => 2 Atom 18H basis set group => 1 Atom 19C basis set group => 2 Atom 20H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 252 # of primitive gaussian functions ... 510 # of contracted shells ... 147 # of contracted basis functions ... 351 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 312 # of primitive gaussian functions ... 822 # of contracted shells ... 195 # of contracted aux-basis functions ... 573 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.002 sec) 9770 of 10878 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.002 sec) Storage of shell pair data ... done ( 0.001 sec) Shell pair data done in ( 0.005 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.629 sec ( 0.010 min) One electron matrix time ... 0.079 sec ( 0.001 min) = 12.5% Schwartz matrix evaluation time ... 0.245 sec ( 0.004 min) = 39.0% Two index repulsion integral time ... 0.009 sec ( 0.000 min) = 1.5% Cholesky decomposition of V ... 0.267 sec ( 0.004 min) = 42.5% 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 .... 573 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... iPrPh Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 66 Basis Dimension Dim .... 351 Nuclear Repulsion ENuc .... 420.8540495401 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.906e-06 Time for diagonalization ... 0.380 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.012 sec Total time needed ... 0.393 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) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22306 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22306 Total number of batches ... 360 Average number of points per batch ... 61 Average number of grid points per atom ... 1062 Average number of shells per batch ... 101.24 (68.87%) Average number of basis functions per batch ... 244.63 (69.70%) Average number of large shells per batch ... 79.74 (78.76%) Average number of large basis fcns per batch ... 188.52 (77.06%) Maximum spatial batch extension ... 17.90, 14.41, 14.36 au Average spatial batch extension ... 0.36, 0.33, 0.35 au Time for grid setup = 0.104 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 ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 65.979034410 EX = -43.477757071 EC = -2.155475410 EX+EC = -45.633232482 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8321 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8321 Total number of batches ... 140 Average number of points per batch ... 59 Average number of grid points per atom ... 396 Average number of shells per batch ... 104.89 (71.36%) Average number of basis functions per batch ... 255.53 (72.80%) Average number of large shells per batch ... 84.05 (80.13%) Average number of large basis fcns per batch ... 200.16 (78.33%) Maximum spatial batch extension ... 10.65, 13.87, 14.75 au Average spatial batch extension ... 0.40, 0.48, 0.52 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10633 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10633 Total number of batches ... 174 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 104.43 (71.04%) Average number of basis functions per batch ... 253.22 (72.14%) Average number of large shells per batch ... 82.96 (79.43%) Average number of large basis fcns per batch ... 196.87 (77.75%) Maximum spatial batch extension ... 11.31, 14.61, 15.38 au Average spatial batch extension ... 0.37, 0.43, 0.43 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19428 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19428 Total number of batches ... 311 Average number of points per batch ... 62 Average number of grid points per atom ... 925 Average number of shells per batch ... 103.20 (70.20%) Average number of basis functions per batch ... 250.50 (71.37%) Average number of large shells per batch ... 81.58 (79.05%) Average number of large basis fcns per batch ... 193.38 (77.20%) Maximum spatial batch extension ... 14.26, 13.49, 14.31 au Average spatial batch extension ... 0.34, 0.31, 0.32 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.292 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 722 GEPOL Volume ... 1160.6267 GEPOL Surface-area ... 633.3161 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 -349.0341815447 0.000000000000 0.01252699 0.00023940 0.0887953 0.094070068 1 -349.1248807766 -0.090699231868 0.00635797 0.00018516 0.0807108 0.074714974 2 -349.1642134667 -0.039332690153 0.01144034 0.00027582 0.0639635 0.059618215 3 -349.2051988343 -0.040985367614 0.01623791 0.00040609 0.0372178 0.036435217 4 -349.2323100598 -0.027111225486 0.00306551 0.00004351 0.0046860 0.003715735 5 -349.2326245538 -0.000314493952 0.00891300 0.00016524 0.0039249 0.002733174 6 -349.2329503871 -0.000325833337 0.00127063 0.00002759 0.0009972 0.001092933 7 -349.2329843321 -0.000033944976 0.00030028 0.00000691 0.0004484 0.000507034 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 8 -349.23299198 -0.0000076500 0.000237 0.000237 0.000094 0.000002 *** Restarting incremental Fock matrix formation *** 9 -349.23299754 -0.0000055539 0.000034 0.000120 0.000102 0.000002 10 -349.23299749 0.0000000462 0.000057 0.000077 0.000031 0.000000 11 -349.23299757 -0.0000000845 0.000010 0.000038 0.000009 0.000000 12 -349.23299757 0.0000000041 0.000018 0.000027 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86751 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86751 Total number of batches ... 1367 Average number of points per batch ... 63 Average number of grid points per atom ... 4131 Average number of shells per batch ... 95.53 (64.99%) Average number of basis functions per batch ... 230.06 (65.55%) Average number of large shells per batch ... 74.15 (77.62%) Average number of large basis fcns per batch ... 174.69 (75.93%) Maximum spatial batch extension ... 19.49, 18.14, 17.46 au Average spatial batch extension ... 0.24, 0.25, 0.25 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000347307 Integrated number of electrons ... 66.000042919 Previous integrated no of electrons ... 65.994350928 Old exchange energy = -5.922910381 Eh New exchange energy = -5.922905664 Eh Exchange energy change after final integration = 0.000004717 Eh Total energy after final integration = -349.233340168 Eh Final COS-X integration done in = 4.367 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -349.23334017 Eh -9503.12232 eV Components: Nuclear Repulsion : 420.85404954 Eh 11452.02090 eV Electronic Energy : -770.08738971 Eh -20955.14321 eV One Electron Energy: -1304.41219200 Eh -35494.86027 eV Two Electron Energy: 534.32480229 Eh 14539.71706 eV CPCM Dielectric : -0.00655266 Eh -0.17831 eV Virial components: Potential Energy : -697.96511700 Eh -18992.59640 eV Kinetic Energy : 348.73177683 Eh 9489.47408 eV Virial Ratio : 2.00143825 DFT components: N(Alpha) : 33.000021459609 electrons N(Beta) : 33.000021459609 electrons N(Total) : 66.000042919218 electrons E(X) : -44.200179891328 Eh E(C) : -2.555864006505 Eh E(XC) : -46.756043897833 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03527812 Charge-correction : -0.00001783 Eh -0.00049 eV Free-energy (cav+disp) : 0.00401677 Eh 0.10930 eV Corrected G(solv) : -349.22934123 Eh -9503.01350 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.1838e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.2225e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.1575e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.7712e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.052281 -273.5365 1 1.0000 -10.038659 -273.1658 2 1.0000 -10.038030 -273.1487 3 1.0000 -10.037238 -273.1271 4 1.0000 -10.035524 -273.0805 5 1.0000 -10.035393 -273.0769 6 1.0000 -10.026991 -272.8483 7 1.0000 -10.021111 -272.6883 8 1.0000 -9.987181 -271.7650 9 1.0000 -0.851236 -23.1633 10 1.0000 -0.818321 -22.2676 11 1.0000 -0.716590 -19.4994 12 1.0000 -0.707737 -19.2585 13 1.0000 -0.660308 -17.9679 14 1.0000 -0.576405 -15.6848 15 1.0000 -0.568858 -15.4794 16 1.0000 -0.525899 -14.3104 17 1.0000 -0.499254 -13.5854 18 1.0000 -0.478638 -13.0244 19 1.0000 -0.454136 -12.3577 20 1.0000 -0.425568 -11.5803 21 1.0000 -0.422481 -11.4963 22 1.0000 -0.404903 -11.0180 23 1.0000 -0.397460 -10.8154 24 1.0000 -0.360637 -9.8134 25 1.0000 -0.353294 -9.6136 26 1.0000 -0.350810 -9.5460 27 1.0000 -0.337218 -9.1762 28 1.0000 -0.319986 -8.7073 29 1.0000 -0.268306 -7.3010 30 1.0000 -0.245951 -6.6927 31 1.0000 -0.243456 -6.6248 32 1.0000 -0.241149 -6.5620 33 0.0000 -0.025223 -0.6864 34 0.0000 -0.022109 -0.6016 35 0.0000 0.026021 0.7081 36 0.0000 0.034996 0.9523 37 0.0000 0.054107 1.4723 38 0.0000 0.061995 1.6870 39 0.0000 0.068479 1.8634 40 0.0000 0.084441 2.2978 41 0.0000 0.087575 2.3830 42 0.0000 0.103607 2.8193 43 0.0000 0.109212 2.9718 44 0.0000 0.122383 3.3302 45 0.0000 0.125577 3.4171 46 0.0000 0.135448 3.6857 47 0.0000 0.138038 3.7562 48 0.0000 0.149687 4.0732 49 0.0000 0.161450 4.3933 50 0.0000 0.165058 4.4914 51 0.0000 0.183492 4.9931 52 0.0000 0.197801 5.3824 53 0.0000 0.203089 5.5263 54 0.0000 0.211794 5.7632 55 0.0000 0.217178 5.9097 56 0.0000 0.220751 6.0070 57 0.0000 0.234857 6.3908 58 0.0000 0.237129 6.4526 59 0.0000 0.251242 6.8367 60 0.0000 0.260297 7.0830 61 0.0000 0.263572 7.1722 62 0.0000 0.287937 7.8352 63 0.0000 0.290385 7.9018 64 0.0000 0.306353 8.3363 65 0.0000 0.315098 8.5743 66 0.0000 0.325594 8.8599 67 0.0000 0.333815 9.0836 68 0.0000 0.346718 9.4347 69 0.0000 0.351616 9.5680 70 0.0000 0.356879 9.7112 71 0.0000 0.362832 9.8732 72 0.0000 0.373248 10.1566 73 0.0000 0.386028 10.5044 74 0.0000 0.387205 10.5364 75 0.0000 0.394011 10.7216 76 0.0000 0.405889 11.0448 77 0.0000 0.413638 11.2557 78 0.0000 0.416231 11.3262 79 0.0000 0.426253 11.5989 80 0.0000 0.437351 11.9009 81 0.0000 0.443348 12.0641 82 0.0000 0.448909 12.2154 83 0.0000 0.453830 12.3493 84 0.0000 0.458890 12.4870 85 0.0000 0.475383 12.9358 86 0.0000 0.480942 13.0871 87 0.0000 0.484961 13.1965 88 0.0000 0.492458 13.4005 89 0.0000 0.505627 13.7588 90 0.0000 0.517413 14.0795 91 0.0000 0.523219 14.2375 92 0.0000 0.546367 14.8674 93 0.0000 0.562635 15.3101 94 0.0000 0.580309 15.7910 95 0.0000 0.592887 16.1333 96 0.0000 0.629082 17.1182 97 0.0000 0.634740 17.2722 98 0.0000 0.652177 17.7466 99 0.0000 0.665832 18.1182 100 0.0000 0.681357 18.5407 101 0.0000 0.686559 18.6822 102 0.0000 0.701966 19.1015 103 0.0000 0.711407 19.3584 104 0.0000 0.722215 19.6525 105 0.0000 0.736638 20.0449 106 0.0000 0.763156 20.7665 107 0.0000 0.775173 21.0935 108 0.0000 0.786469 21.4009 109 0.0000 0.795650 21.6507 110 0.0000 0.806444 21.9445 111 0.0000 0.822373 22.3779 112 0.0000 0.851461 23.1694 113 0.0000 0.861589 23.4450 114 0.0000 0.867986 23.6191 115 0.0000 0.877236 23.8708 116 0.0000 0.891504 24.2591 117 0.0000 0.907244 24.6874 118 0.0000 0.922996 25.1160 119 0.0000 0.942093 25.6357 120 0.0000 0.965190 26.2641 121 0.0000 0.989472 26.9249 122 0.0000 1.003749 27.3134 123 0.0000 1.017457 27.6864 124 0.0000 1.037462 28.2308 125 0.0000 1.038568 28.2609 126 0.0000 1.056556 28.7503 127 0.0000 1.063892 28.9500 128 0.0000 1.089649 29.6508 129 0.0000 1.115873 30.3644 130 0.0000 1.150786 31.3145 131 0.0000 1.158871 31.5345 132 0.0000 1.171969 31.8909 133 0.0000 1.176859 32.0240 134 0.0000 1.194657 32.5083 135 0.0000 1.202551 32.7231 136 0.0000 1.215465 33.0745 137 0.0000 1.220586 33.2138 138 0.0000 1.234200 33.5843 139 0.0000 1.247739 33.9527 140 0.0000 1.278710 34.7955 141 0.0000 1.284108 34.9424 142 0.0000 1.318104 35.8674 143 0.0000 1.350754 36.7559 144 0.0000 1.368121 37.2285 145 0.0000 1.376551 37.4579 146 0.0000 1.389185 37.8017 147 0.0000 1.420313 38.6487 148 0.0000 1.447662 39.3929 149 0.0000 1.448411 39.4133 150 0.0000 1.460050 39.7300 151 0.0000 1.479138 40.2494 152 0.0000 1.496483 40.7214 153 0.0000 1.503111 40.9017 154 0.0000 1.513142 41.1747 155 0.0000 1.520832 41.3839 156 0.0000 1.535402 41.7804 157 0.0000 1.542695 41.9789 158 0.0000 1.553694 42.2782 159 0.0000 1.583942 43.1012 160 0.0000 1.593633 43.3650 161 0.0000 1.613707 43.9112 162 0.0000 1.622694 44.1557 163 0.0000 1.632323 44.4178 164 0.0000 1.644730 44.7554 165 0.0000 1.648344 44.8537 166 0.0000 1.669999 45.4430 167 0.0000 1.673682 45.5432 168 0.0000 1.680640 45.7325 169 0.0000 1.683903 45.8213 170 0.0000 1.718784 46.7705 171 0.0000 1.725507 46.9534 172 0.0000 1.758074 47.8396 173 0.0000 1.777625 48.3716 174 0.0000 1.826328 49.6969 175 0.0000 1.835275 49.9404 176 0.0000 1.860480 50.6262 177 0.0000 1.879929 51.1555 178 0.0000 1.884596 51.2825 179 0.0000 1.911547 52.0158 180 0.0000 1.938802 52.7575 181 0.0000 1.954902 53.1956 182 0.0000 1.996130 54.3175 183 0.0000 2.014313 54.8123 184 0.0000 2.045255 55.6542 185 0.0000 2.048089 55.7313 186 0.0000 2.062762 56.1306 187 0.0000 2.085005 56.7359 188 0.0000 2.110436 57.4279 189 0.0000 2.133178 58.0467 190 0.0000 2.139227 58.2113 191 0.0000 2.170989 59.0756 192 0.0000 2.180541 59.3355 193 0.0000 2.201199 59.8977 194 0.0000 2.213322 60.2276 195 0.0000 2.226761 60.5933 196 0.0000 2.253063 61.3090 197 0.0000 2.268637 61.7328 198 0.0000 2.293050 62.3971 199 0.0000 2.319404 63.1142 200 0.0000 2.328756 63.3687 201 0.0000 2.354782 64.0769 202 0.0000 2.376080 64.6564 203 0.0000 2.400391 65.3180 204 0.0000 2.409293 65.5602 205 0.0000 2.440382 66.4062 206 0.0000 2.455578 66.8197 207 0.0000 2.473420 67.3052 208 0.0000 2.485226 67.6264 209 0.0000 2.506678 68.2102 210 0.0000 2.519229 68.5517 211 0.0000 2.522128 68.6306 212 0.0000 2.544803 69.2476 213 0.0000 2.556691 69.5711 214 0.0000 2.575303 70.0776 215 0.0000 2.586920 70.3937 216 0.0000 2.588380 70.4334 217 0.0000 2.605763 70.9064 218 0.0000 2.617215 71.2180 219 0.0000 2.632331 71.6294 220 0.0000 2.642671 71.9107 221 0.0000 2.648813 72.0779 222 0.0000 2.653649 72.2095 223 0.0000 2.672554 72.7239 224 0.0000 2.688677 73.1626 225 0.0000 2.697465 73.4017 226 0.0000 2.714386 73.8622 227 0.0000 2.737461 74.4901 228 0.0000 2.742962 74.6398 229 0.0000 2.745663 74.7133 230 0.0000 2.763289 75.1929 231 0.0000 2.787807 75.8601 232 0.0000 2.794125 76.0320 233 0.0000 2.800674 76.2102 234 0.0000 2.809093 76.4393 235 0.0000 2.823238 76.8242 236 0.0000 2.830829 77.0308 237 0.0000 2.856008 77.7159 238 0.0000 2.870624 78.1136 239 0.0000 2.898716 78.8781 240 0.0000 2.922635 79.5289 241 0.0000 2.935612 79.8821 242 0.0000 2.969828 80.8131 243 0.0000 2.985008 81.2262 244 0.0000 2.994567 81.4863 245 0.0000 3.007602 81.8410 246 0.0000 3.016906 82.0942 247 0.0000 3.033782 82.5534 248 0.0000 3.074283 83.6555 249 0.0000 3.081333 83.8473 250 0.0000 3.096925 84.2716 251 0.0000 3.099791 84.3496 252 0.0000 3.107901 84.5703 253 0.0000 3.119448 84.8845 254 0.0000 3.126560 85.0780 255 0.0000 3.135986 85.3345 256 0.0000 3.137180 85.3670 257 0.0000 3.145411 85.5910 258 0.0000 3.161283 86.0229 259 0.0000 3.173765 86.3625 260 0.0000 3.196059 86.9692 261 0.0000 3.215264 87.4918 262 0.0000 3.234241 88.0082 263 0.0000 3.252445 88.5035 264 0.0000 3.256379 88.6106 265 0.0000 3.265266 88.8524 266 0.0000 3.282404 89.3188 267 0.0000 3.303710 89.8985 268 0.0000 3.329536 90.6013 269 0.0000 3.340183 90.8910 270 0.0000 3.349665 91.1490 271 0.0000 3.370394 91.7131 272 0.0000 3.376184 91.8706 273 0.0000 3.388014 92.1925 274 0.0000 3.410918 92.8158 275 0.0000 3.431817 93.3845 276 0.0000 3.454743 94.0083 277 0.0000 3.471277 94.4582 278 0.0000 3.476597 94.6030 279 0.0000 3.481834 94.7455 280 0.0000 3.495994 95.1308 281 0.0000 3.516565 95.6906 282 0.0000 3.523873 95.8894 283 0.0000 3.538675 96.2922 284 0.0000 3.594334 97.8068 285 0.0000 3.597212 97.8851 286 0.0000 3.629058 98.7517 287 0.0000 3.659174 99.5712 288 0.0000 3.669239 99.8451 289 0.0000 3.702814 100.7587 290 0.0000 3.714746 101.0834 291 0.0000 3.759757 102.3082 292 0.0000 3.782204 102.9190 293 0.0000 3.806262 103.5737 294 0.0000 3.862195 105.0957 295 0.0000 3.884445 105.7011 296 0.0000 3.908331 106.3511 297 0.0000 3.920311 106.6771 298 0.0000 3.972362 108.0935 299 0.0000 3.988661 108.5370 300 0.0000 4.007825 109.0585 301 0.0000 4.026365 109.5630 302 0.0000 4.028725 109.6272 303 0.0000 4.046536 110.1118 304 0.0000 4.091246 111.3285 305 0.0000 4.118765 112.0773 306 0.0000 4.141135 112.6860 307 0.0000 4.152423 112.9932 308 0.0000 4.158878 113.1688 309 0.0000 4.168981 113.4437 310 0.0000 4.184410 113.8636 311 0.0000 4.197252 114.2130 312 0.0000 4.211493 114.6006 313 0.0000 4.243206 115.4635 314 0.0000 4.268383 116.1486 315 0.0000 4.289016 116.7101 316 0.0000 4.330322 117.8340 317 0.0000 4.386817 119.3714 318 0.0000 4.408483 119.9609 319 0.0000 4.447267 121.0163 320 0.0000 4.485330 122.0520 321 0.0000 4.498279 122.4044 322 0.0000 4.568674 124.3199 323 0.0000 4.592891 124.9789 324 0.0000 4.625199 125.8581 325 0.0000 4.667336 127.0047 326 0.0000 4.700056 127.8950 327 0.0000 4.727524 128.6425 328 0.0000 4.815099 131.0255 329 0.0000 4.849732 131.9679 330 0.0000 4.854387 132.0946 331 0.0000 4.925094 134.0186 332 0.0000 4.968645 135.2037 333 0.0000 5.033598 136.9712 334 0.0000 5.087306 138.4326 335 0.0000 5.116609 139.2300 336 0.0000 5.130310 139.6028 337 0.0000 5.195123 141.3665 338 0.0000 5.252048 142.9155 339 0.0000 5.323898 144.8706 340 0.0000 5.420952 147.5116 341 0.0000 5.566635 151.4759 342 0.0000 21.940877 597.0416 343 0.0000 22.223548 604.7335 344 0.0000 22.294132 606.6542 345 0.0000 22.510412 612.5395 346 0.0000 22.538945 613.3159 347 0.0000 22.604822 615.1085 348 0.0000 22.655389 616.4845 349 0.0000 23.018492 626.3650 350 0.0000 23.561307 641.1358 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.052281 -273.5365 1 1.0000 -10.038659 -273.1658 2 1.0000 -10.038030 -273.1487 3 1.0000 -10.037238 -273.1271 4 1.0000 -10.035524 -273.0805 5 1.0000 -10.035393 -273.0769 6 1.0000 -10.026991 -272.8483 7 1.0000 -10.021111 -272.6883 8 1.0000 -9.987181 -271.7650 9 1.0000 -0.851236 -23.1633 10 1.0000 -0.818321 -22.2676 11 1.0000 -0.716590 -19.4994 12 1.0000 -0.707737 -19.2585 13 1.0000 -0.660308 -17.9679 14 1.0000 -0.576405 -15.6848 15 1.0000 -0.568858 -15.4794 16 1.0000 -0.525899 -14.3104 17 1.0000 -0.499254 -13.5854 18 1.0000 -0.478638 -13.0244 19 1.0000 -0.454136 -12.3577 20 1.0000 -0.425568 -11.5803 21 1.0000 -0.422481 -11.4963 22 1.0000 -0.404903 -11.0180 23 1.0000 -0.397460 -10.8154 24 1.0000 -0.360637 -9.8134 25 1.0000 -0.353294 -9.6136 26 1.0000 -0.350810 -9.5460 27 1.0000 -0.337218 -9.1762 28 1.0000 -0.319986 -8.7073 29 1.0000 -0.268306 -7.3010 30 1.0000 -0.245951 -6.6927 31 1.0000 -0.243456 -6.6248 32 1.0000 -0.241149 -6.5620 33 0.0000 -0.025223 -0.6864 34 0.0000 -0.022109 -0.6016 35 0.0000 0.026021 0.7081 36 0.0000 0.034996 0.9523 37 0.0000 0.054107 1.4723 38 0.0000 0.061995 1.6870 39 0.0000 0.068479 1.8634 40 0.0000 0.084441 2.2978 41 0.0000 0.087575 2.3830 42 0.0000 0.103607 2.8193 43 0.0000 0.109212 2.9718 44 0.0000 0.122383 3.3302 45 0.0000 0.125577 3.4171 46 0.0000 0.135448 3.6857 47 0.0000 0.138038 3.7562 48 0.0000 0.149687 4.0732 49 0.0000 0.161450 4.3933 50 0.0000 0.165058 4.4914 51 0.0000 0.183492 4.9931 52 0.0000 0.197801 5.3824 53 0.0000 0.203089 5.5263 54 0.0000 0.211794 5.7632 55 0.0000 0.217178 5.9097 56 0.0000 0.220751 6.0070 57 0.0000 0.234857 6.3908 58 0.0000 0.237129 6.4526 59 0.0000 0.251242 6.8367 60 0.0000 0.260297 7.0830 61 0.0000 0.263572 7.1722 62 0.0000 0.287937 7.8352 63 0.0000 0.290385 7.9018 64 0.0000 0.306353 8.3363 65 0.0000 0.315098 8.5743 66 0.0000 0.325594 8.8599 67 0.0000 0.333815 9.0836 68 0.0000 0.346718 9.4347 69 0.0000 0.351616 9.5680 70 0.0000 0.356879 9.7112 71 0.0000 0.362832 9.8732 72 0.0000 0.373248 10.1566 73 0.0000 0.386028 10.5044 74 0.0000 0.387205 10.5364 75 0.0000 0.394011 10.7216 76 0.0000 0.405889 11.0448 77 0.0000 0.413638 11.2557 78 0.0000 0.416231 11.3262 79 0.0000 0.426253 11.5989 80 0.0000 0.437351 11.9009 81 0.0000 0.443348 12.0641 82 0.0000 0.448909 12.2154 83 0.0000 0.453830 12.3493 84 0.0000 0.458890 12.4870 85 0.0000 0.475383 12.9358 86 0.0000 0.480942 13.0871 87 0.0000 0.484961 13.1965 88 0.0000 0.492458 13.4005 89 0.0000 0.505627 13.7588 90 0.0000 0.517413 14.0795 91 0.0000 0.523219 14.2375 92 0.0000 0.546367 14.8674 93 0.0000 0.562635 15.3101 94 0.0000 0.580309 15.7910 95 0.0000 0.592887 16.1333 96 0.0000 0.629082 17.1182 97 0.0000 0.634740 17.2722 98 0.0000 0.652177 17.7466 99 0.0000 0.665832 18.1182 100 0.0000 0.681357 18.5407 101 0.0000 0.686559 18.6822 102 0.0000 0.701966 19.1015 103 0.0000 0.711407 19.3584 104 0.0000 0.722215 19.6525 105 0.0000 0.736638 20.0449 106 0.0000 0.763156 20.7665 107 0.0000 0.775173 21.0935 108 0.0000 0.786469 21.4009 109 0.0000 0.795650 21.6507 110 0.0000 0.806444 21.9445 111 0.0000 0.822373 22.3779 112 0.0000 0.851461 23.1694 113 0.0000 0.861589 23.4450 114 0.0000 0.867986 23.6191 115 0.0000 0.877236 23.8708 116 0.0000 0.891504 24.2591 117 0.0000 0.907244 24.6874 118 0.0000 0.922996 25.1160 119 0.0000 0.942093 25.6357 120 0.0000 0.965190 26.2641 121 0.0000 0.989472 26.9249 122 0.0000 1.003749 27.3134 123 0.0000 1.017457 27.6864 124 0.0000 1.037462 28.2308 125 0.0000 1.038568 28.2609 126 0.0000 1.056556 28.7503 127 0.0000 1.063892 28.9500 128 0.0000 1.089649 29.6508 129 0.0000 1.115873 30.3644 130 0.0000 1.150786 31.3145 131 0.0000 1.158871 31.5345 132 0.0000 1.171969 31.8909 133 0.0000 1.176859 32.0240 134 0.0000 1.194657 32.5083 135 0.0000 1.202551 32.7231 136 0.0000 1.215465 33.0745 137 0.0000 1.220586 33.2138 138 0.0000 1.234200 33.5843 139 0.0000 1.247739 33.9527 140 0.0000 1.278710 34.7955 141 0.0000 1.284108 34.9424 142 0.0000 1.318104 35.8674 143 0.0000 1.350754 36.7559 144 0.0000 1.368121 37.2285 145 0.0000 1.376551 37.4579 146 0.0000 1.389185 37.8017 147 0.0000 1.420313 38.6487 148 0.0000 1.447662 39.3929 149 0.0000 1.448411 39.4133 150 0.0000 1.460050 39.7300 151 0.0000 1.479138 40.2494 152 0.0000 1.496483 40.7214 153 0.0000 1.503111 40.9017 154 0.0000 1.513142 41.1747 155 0.0000 1.520832 41.3839 156 0.0000 1.535402 41.7804 157 0.0000 1.542695 41.9789 158 0.0000 1.553694 42.2782 159 0.0000 1.583942 43.1012 160 0.0000 1.593633 43.3650 161 0.0000 1.613707 43.9112 162 0.0000 1.622694 44.1557 163 0.0000 1.632323 44.4178 164 0.0000 1.644730 44.7554 165 0.0000 1.648344 44.8537 166 0.0000 1.669999 45.4430 167 0.0000 1.673682 45.5432 168 0.0000 1.680640 45.7325 169 0.0000 1.683903 45.8213 170 0.0000 1.718784 46.7705 171 0.0000 1.725507 46.9534 172 0.0000 1.758074 47.8396 173 0.0000 1.777625 48.3716 174 0.0000 1.826328 49.6969 175 0.0000 1.835275 49.9404 176 0.0000 1.860480 50.6262 177 0.0000 1.879929 51.1555 178 0.0000 1.884596 51.2825 179 0.0000 1.911547 52.0158 180 0.0000 1.938802 52.7575 181 0.0000 1.954902 53.1956 182 0.0000 1.996130 54.3175 183 0.0000 2.014313 54.8123 184 0.0000 2.045255 55.6542 185 0.0000 2.048089 55.7313 186 0.0000 2.062762 56.1306 187 0.0000 2.085005 56.7359 188 0.0000 2.110436 57.4279 189 0.0000 2.133178 58.0467 190 0.0000 2.139227 58.2113 191 0.0000 2.170989 59.0756 192 0.0000 2.180541 59.3355 193 0.0000 2.201199 59.8977 194 0.0000 2.213322 60.2276 195 0.0000 2.226761 60.5933 196 0.0000 2.253063 61.3090 197 0.0000 2.268637 61.7328 198 0.0000 2.293050 62.3971 199 0.0000 2.319404 63.1142 200 0.0000 2.328756 63.3687 201 0.0000 2.354782 64.0769 202 0.0000 2.376080 64.6564 203 0.0000 2.400391 65.3180 204 0.0000 2.409293 65.5602 205 0.0000 2.440382 66.4062 206 0.0000 2.455578 66.8197 207 0.0000 2.473420 67.3052 208 0.0000 2.485226 67.6264 209 0.0000 2.506678 68.2102 210 0.0000 2.519229 68.5517 211 0.0000 2.522128 68.6306 212 0.0000 2.544803 69.2476 213 0.0000 2.556691 69.5711 214 0.0000 2.575303 70.0776 215 0.0000 2.586920 70.3937 216 0.0000 2.588380 70.4334 217 0.0000 2.605763 70.9064 218 0.0000 2.617215 71.2180 219 0.0000 2.632331 71.6294 220 0.0000 2.642671 71.9107 221 0.0000 2.648813 72.0779 222 0.0000 2.653649 72.2095 223 0.0000 2.672554 72.7239 224 0.0000 2.688677 73.1626 225 0.0000 2.697465 73.4017 226 0.0000 2.714386 73.8622 227 0.0000 2.737461 74.4901 228 0.0000 2.742962 74.6398 229 0.0000 2.745663 74.7133 230 0.0000 2.763289 75.1929 231 0.0000 2.787807 75.8601 232 0.0000 2.794125 76.0320 233 0.0000 2.800674 76.2102 234 0.0000 2.809093 76.4393 235 0.0000 2.823238 76.8242 236 0.0000 2.830829 77.0308 237 0.0000 2.856008 77.7159 238 0.0000 2.870624 78.1136 239 0.0000 2.898716 78.8781 240 0.0000 2.922635 79.5289 241 0.0000 2.935612 79.8821 242 0.0000 2.969828 80.8131 243 0.0000 2.985008 81.2262 244 0.0000 2.994567 81.4863 245 0.0000 3.007602 81.8410 246 0.0000 3.016906 82.0942 247 0.0000 3.033782 82.5534 248 0.0000 3.074283 83.6555 249 0.0000 3.081333 83.8473 250 0.0000 3.096925 84.2716 251 0.0000 3.099791 84.3496 252 0.0000 3.107901 84.5703 253 0.0000 3.119448 84.8845 254 0.0000 3.126560 85.0780 255 0.0000 3.135986 85.3345 256 0.0000 3.137180 85.3670 257 0.0000 3.145411 85.5910 258 0.0000 3.161283 86.0229 259 0.0000 3.173765 86.3625 260 0.0000 3.196059 86.9692 261 0.0000 3.215264 87.4918 262 0.0000 3.234241 88.0082 263 0.0000 3.252445 88.5035 264 0.0000 3.256379 88.6106 265 0.0000 3.265266 88.8524 266 0.0000 3.282404 89.3188 267 0.0000 3.303710 89.8985 268 0.0000 3.329536 90.6013 269 0.0000 3.340183 90.8910 270 0.0000 3.349665 91.1490 271 0.0000 3.370394 91.7131 272 0.0000 3.376184 91.8706 273 0.0000 3.388014 92.1925 274 0.0000 3.410918 92.8158 275 0.0000 3.431817 93.3845 276 0.0000 3.454743 94.0083 277 0.0000 3.471277 94.4582 278 0.0000 3.476597 94.6030 279 0.0000 3.481834 94.7455 280 0.0000 3.495994 95.1308 281 0.0000 3.516565 95.6906 282 0.0000 3.523873 95.8894 283 0.0000 3.538675 96.2922 284 0.0000 3.594334 97.8068 285 0.0000 3.597212 97.8851 286 0.0000 3.629058 98.7517 287 0.0000 3.659174 99.5712 288 0.0000 3.669239 99.8451 289 0.0000 3.702814 100.7587 290 0.0000 3.714746 101.0834 291 0.0000 3.759757 102.3082 292 0.0000 3.782204 102.9190 293 0.0000 3.806262 103.5737 294 0.0000 3.862195 105.0957 295 0.0000 3.884445 105.7011 296 0.0000 3.908331 106.3511 297 0.0000 3.920311 106.6771 298 0.0000 3.972362 108.0935 299 0.0000 3.988661 108.5370 300 0.0000 4.007825 109.0585 301 0.0000 4.026365 109.5630 302 0.0000 4.028725 109.6272 303 0.0000 4.046536 110.1118 304 0.0000 4.091246 111.3285 305 0.0000 4.118765 112.0773 306 0.0000 4.141135 112.6860 307 0.0000 4.152423 112.9932 308 0.0000 4.158878 113.1688 309 0.0000 4.168981 113.4437 310 0.0000 4.184410 113.8636 311 0.0000 4.197252 114.2130 312 0.0000 4.211493 114.6006 313 0.0000 4.243206 115.4635 314 0.0000 4.268383 116.1486 315 0.0000 4.289016 116.7101 316 0.0000 4.330322 117.8340 317 0.0000 4.386817 119.3714 318 0.0000 4.408483 119.9609 319 0.0000 4.447267 121.0163 320 0.0000 4.485330 122.0520 321 0.0000 4.498279 122.4044 322 0.0000 4.568674 124.3199 323 0.0000 4.592891 124.9789 324 0.0000 4.625199 125.8581 325 0.0000 4.667336 127.0047 326 0.0000 4.700056 127.8950 327 0.0000 4.727524 128.6425 328 0.0000 4.815099 131.0255 329 0.0000 4.849732 131.9679 330 0.0000 4.854387 132.0946 331 0.0000 4.925094 134.0186 332 0.0000 4.968645 135.2037 333 0.0000 5.033598 136.9712 334 0.0000 5.087306 138.4326 335 0.0000 5.116609 139.2300 336 0.0000 5.130310 139.6028 337 0.0000 5.195123 141.3665 338 0.0000 5.252048 142.9155 339 0.0000 5.323898 144.8706 340 0.0000 5.420952 147.5116 341 0.0000 5.566635 151.4759 342 0.0000 21.940877 597.0416 343 0.0000 22.223548 604.7335 344 0.0000 22.294132 606.6542 345 0.0000 22.510412 612.5395 346 0.0000 22.538945 613.3159 347 0.0000 22.604822 615.1085 348 0.0000 22.655389 616.4845 349 0.0000 23.018492 626.3650 350 0.0000 23.561307 641.1358 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.079238 0.000000 1 C : 0.038809 0.000000 2 C : -0.346328 0.000000 3 H : 0.122783 0.000000 4 H : 0.098642 0.000000 5 H : 0.134959 0.000000 6 C : -0.402591 0.000000 7 H : 0.133670 0.000000 8 H : 0.119924 0.000000 9 H : 0.118134 0.000000 10 C : 0.143581 0.000000 11 C : -0.231977 0.000000 12 H : 0.134329 0.000000 13 C : -0.131290 0.000000 14 H : 0.125751 0.000000 15 C : -0.153008 0.000000 16 H : 0.134006 0.000000 17 C : -0.132711 0.000000 18 H : 0.131454 0.000000 19 C : -0.229964 0.000000 20 H : 0.112590 0.000000 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.900607 s : 0.900607 pz : 0.005297 p : 0.020155 px : 0.004149 py : 0.010709 1 C s : 2.864257 s : 2.864257 pz : 0.916400 p : 2.878778 px : 0.971012 py : 0.991367 dz2 : 0.055544 d : 0.209575 dxz : 0.037005 dyz : 0.033684 dx2y2 : 0.042602 dxy : 0.040740 f0 : 0.000860 f : 0.008582 f+1 : 0.002519 f-1 : 0.001294 f+2 : 0.000779 f-2 : 0.000676 f+3 : 0.001972 f-3 : 0.000481 2 C s : 2.994558 s : 2.994558 pz : 1.033709 p : 3.209152 px : 1.109712 py : 1.065731 dz2 : 0.037756 d : 0.138048 dxz : 0.016574 dyz : 0.013280 dx2y2 : 0.034607 dxy : 0.035830 f0 : 0.000471 f : 0.004569 f+1 : 0.001240 f-1 : 0.000474 f+2 : 0.000429 f-2 : 0.000270 f+3 : 0.001182 f-3 : 0.000504 3 H s : 0.857290 s : 0.857290 pz : 0.011744 p : 0.019927 px : 0.004148 py : 0.004034 4 H s : 0.881011 s : 0.881011 pz : 0.005004 p : 0.020347 px : 0.004384 py : 0.010959 5 H s : 0.845052 s : 0.845052 pz : 0.004204 p : 0.019989 px : 0.010100 py : 0.005685 6 C s : 3.245347 s : 3.245347 pz : 0.943587 p : 3.094633 px : 1.079573 py : 1.071473 dz2 : 0.007425 d : 0.059007 dxz : 0.016514 dyz : 0.019820 dx2y2 : 0.004601 dxy : 0.010647 f0 : 0.000942 f : 0.003605 f+1 : 0.000957 f-1 : 0.000820 f+2 : 0.000134 f-2 : 0.000081 f+3 : 0.000056 f-3 : 0.000615 7 H s : 0.846142 s : 0.846142 pz : 0.004797 p : 0.020187 px : 0.008478 py : 0.006912 8 H s : 0.859556 s : 0.859556 pz : 0.006368 p : 0.020520 px : 0.004418 py : 0.009734 9 H s : 0.860996 s : 0.860996 pz : 0.005601 p : 0.020870 px : 0.009239 py : 0.006030 10 C s : 3.191880 s : 3.191880 pz : 0.874615 p : 2.544227 px : 0.829163 py : 0.840449 dz2 : 0.015241 d : 0.113170 dxz : 0.020041 dyz : 0.013861 dx2y2 : 0.027667 dxy : 0.036360 f0 : 0.000452 f : 0.007143 f+1 : 0.000811 f-1 : 0.001319 f+2 : 0.000876 f-2 : 0.001154 f+3 : 0.001605 f-3 : 0.000926 11 C s : 3.202694 s : 3.202694 pz : 0.985171 p : 2.924842 px : 0.988287 py : 0.951384 dz2 : 0.010655 d : 0.097402 dxz : 0.016765 dyz : 0.013865 dx2y2 : 0.028118 dxy : 0.027998 f0 : 0.000757 f : 0.007040 f+1 : 0.000379 f-1 : 0.001430 f+2 : 0.000729 f-2 : 0.001270 f+3 : 0.001660 f-3 : 0.000814 12 H s : 0.843093 s : 0.843093 pz : 0.005741 p : 0.022578 px : 0.011432 py : 0.005405 13 C s : 3.191377 s : 3.191377 pz : 0.953384 p : 2.837825 px : 0.911246 py : 0.973195 dz2 : 0.007459 d : 0.094869 dxz : 0.021629 dyz : 0.010694 dx2y2 : 0.034976 dxy : 0.020112 f0 : 0.000870 f : 0.007219 f+1 : 0.001038 f-1 : 0.000623 f+2 : 0.000891 f-2 : 0.001044 f+3 : 0.001908 f-3 : 0.000845 14 H s : 0.852397 s : 0.852397 pz : 0.006973 p : 0.021851 px : 0.003795 py : 0.011084 15 C s : 3.179210 s : 3.179210 pz : 0.968051 p : 2.873315 px : 0.966150 py : 0.939115 dz2 : 0.013262 d : 0.093391 dxz : 0.014678 dyz : 0.012646 dx2y2 : 0.019583 dxy : 0.033222 f0 : 0.000529 f : 0.007092 f+1 : 0.000813 f-1 : 0.001506 f+2 : 0.000811 f-2 : 0.001038 f+3 : 0.001403 f-3 : 0.000992 16 H s : 0.843962 s : 0.843962 pz : 0.004956 p : 0.022032 px : 0.010370 py : 0.006706 17 C s : 3.146297 s : 3.146297 pz : 0.966499 p : 2.886804 px : 0.963155 py : 0.957150 dz2 : 0.010877 d : 0.092631 dxz : 0.015314 dyz : 0.013802 dx2y2 : 0.026325 dxy : 0.026312 f0 : 0.000746 f : 0.006979 f+1 : 0.000409 f-1 : 0.001475 f+2 : 0.000682 f-2 : 0.001241 f+3 : 0.001702 f-3 : 0.000724 18 H s : 0.846157 s : 0.846157 pz : 0.005577 p : 0.022389 px : 0.011510 py : 0.005302 19 C s : 3.261181 s : 3.261181 pz : 0.970279 p : 2.860501 px : 0.926004 py : 0.964218 dz2 : 0.008038 d : 0.101156 dxz : 0.020956 dyz : 0.011163 dx2y2 : 0.040052 dxy : 0.020947 f0 : 0.000853 f : 0.007126 f+1 : 0.001020 f-1 : 0.000612 f+2 : 0.000887 f-2 : 0.001018 f+3 : 0.001852 f-3 : 0.000885 20 H s : 0.865316 s : 0.865316 pz : 0.006975 p : 0.022094 px : 0.003900 py : 0.011219 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.186107 0.000000 1 C : -0.378448 0.000000 2 C : -0.398751 0.000000 3 H : 0.176330 0.000000 4 H : 0.168353 0.000000 5 H : 0.183001 0.000000 6 C : -0.262713 0.000000 7 H : 0.130364 0.000000 8 H : 0.128961 0.000000 9 H : 0.125113 0.000000 10 C : -0.043749 0.000000 11 C : -0.151081 0.000000 12 H : 0.151489 0.000000 13 C : -0.152556 0.000000 14 H : 0.150028 0.000000 15 C : -0.158016 0.000000 16 H : 0.149624 0.000000 17 C : -0.153397 0.000000 18 H : 0.149238 0.000000 19 C : -0.149677 0.000000 20 H : 0.149779 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.762475 s : 0.762475 pz : 0.013809 p : 0.051417 px : 0.011075 py : 0.026533 1 C s : 2.689834 s : 2.689834 pz : 0.963600 p : 2.890818 px : 0.994195 py : 0.933023 dz2 : 0.192177 d : 0.701035 dxz : 0.116675 dyz : 0.107932 dx2y2 : 0.151779 dxy : 0.132471 f0 : 0.010362 f : 0.096761 f+1 : 0.021128 f-1 : 0.009599 f+2 : 0.011871 f-2 : 0.013678 f+3 : 0.016871 f-3 : 0.013252 2 C s : 2.718106 s : 2.718106 pz : 0.977855 p : 3.058167 px : 1.091494 py : 0.988818 dz2 : 0.172064 d : 0.547654 dxz : 0.064063 dyz : 0.052423 dx2y2 : 0.136222 dxy : 0.122882 f0 : 0.007747 f : 0.074825 f+1 : 0.014398 f-1 : 0.005038 f+2 : 0.009838 f-2 : 0.011647 f+3 : 0.012670 f-3 : 0.013488 3 H s : 0.770691 s : 0.770691 pz : 0.030527 p : 0.052979 px : 0.011470 py : 0.010982 4 H s : 0.778822 s : 0.778822 pz : 0.013903 p : 0.052826 px : 0.011071 py : 0.027852 5 H s : 0.763713 s : 0.763713 pz : 0.011254 p : 0.053285 px : 0.025232 py : 0.016800 6 C s : 2.849268 s : 2.849268 pz : 1.004080 p : 3.147762 px : 1.071702 py : 1.071980 dz2 : 0.054014 d : 0.243271 dxz : 0.057068 dyz : 0.070544 dx2y2 : 0.019834 dxy : 0.041811 f0 : 0.004483 f : 0.022412 f+1 : 0.005871 f-1 : 0.004316 f+2 : 0.003188 f-2 : 0.001776 f+3 : 0.000279 f-3 : 0.002500 7 H s : 0.809359 s : 0.809359 pz : 0.013062 p : 0.060277 px : 0.026702 py : 0.020512 8 H s : 0.811172 s : 0.811172 pz : 0.017075 p : 0.059867 px : 0.012766 py : 0.030026 9 H s : 0.814910 s : 0.814910 pz : 0.014371 p : 0.059977 px : 0.028487 py : 0.017119 10 C s : 2.786946 s : 2.786946 pz : 0.891587 p : 2.816846 px : 0.953774 py : 0.971485 dz2 : 0.054407 d : 0.397362 dxz : 0.062394 dyz : 0.057608 dx2y2 : 0.100581 dxy : 0.122372 f0 : 0.003564 f : 0.042596 f+1 : 0.004198 f-1 : 0.004435 f+2 : 0.005929 f-2 : 0.006658 f+3 : 0.011077 f-3 : 0.006734 11 C s : 2.769848 s : 2.769848 pz : 0.933159 p : 2.957709 px : 1.010667 py : 1.013883 dz2 : 0.040079 d : 0.382154 dxz : 0.058875 dyz : 0.058682 dx2y2 : 0.112967 dxy : 0.111552 f0 : 0.004143 f : 0.041370 f+1 : 0.002908 f-1 : 0.004441 f+2 : 0.004918 f-2 : 0.007108 f+3 : 0.011345 f-3 : 0.006507 12 H s : 0.786138 s : 0.786138 pz : 0.015996 p : 0.062373 px : 0.031194 py : 0.015183 13 C s : 2.771681 s : 2.771681 pz : 0.915962 p : 2.950922 px : 1.064240 py : 0.970720 dz2 : 0.027514 d : 0.387614 dxz : 0.083859 dyz : 0.042109 dx2y2 : 0.136874 dxy : 0.097259 f0 : 0.003691 f : 0.042339 f+1 : 0.006605 f-1 : 0.001275 f+2 : 0.003694 f-2 : 0.007635 f+3 : 0.012596 f-3 : 0.006844 14 H s : 0.788893 s : 0.788893 pz : 0.018940 p : 0.061079 px : 0.011196 py : 0.030943 15 C s : 2.771324 s : 2.771324 pz : 0.934772 p : 2.959893 px : 1.015884 py : 1.009238 dz2 : 0.052271 d : 0.384532 dxz : 0.056395 dyz : 0.053361 dx2y2 : 0.092625 dxy : 0.129880 f0 : 0.003480 f : 0.042267 f+1 : 0.004210 f-1 : 0.004528 f+2 : 0.006066 f-2 : 0.006509 f+3 : 0.010379 f-3 : 0.007096 16 H s : 0.789348 s : 0.789348 pz : 0.013878 p : 0.061028 px : 0.028565 py : 0.018586 17 C s : 2.772275 s : 2.772275 pz : 0.925523 p : 2.952868 px : 1.007462 py : 1.019883 dz2 : 0.042776 d : 0.386165 dxz : 0.057858 dyz : 0.059739 dx2y2 : 0.112849 dxy : 0.112943 f0 : 0.004114 f : 0.042089 f+1 : 0.002956 f-1 : 0.004778 f+2 : 0.004935 f-2 : 0.007239 f+3 : 0.011598 f-3 : 0.006468 18 H s : 0.789672 s : 0.789672 pz : 0.015437 p : 0.061090 px : 0.030865 py : 0.014787 19 C s : 2.771374 s : 2.771374 pz : 0.918154 p : 2.950996 px : 1.059935 py : 0.972907 dz2 : 0.027652 d : 0.385933 dxz : 0.079592 dyz : 0.042657 dx2y2 : 0.139409 dxy : 0.096622 f0 : 0.003659 f : 0.041374 f+1 : 0.006364 f-1 : 0.001245 f+2 : 0.003701 f-2 : 0.007390 f+3 : 0.012243 f-3 : 0.006772 20 H s : 0.789050 s : 0.789050 pz : 0.018983 p : 0.061170 px : 0.011153 py : 0.031034 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.9208 1.0000 0.0792 0.9569 0.9569 0.0000 1 C 5.9612 6.0000 0.0388 4.0416 4.0416 0.0000 2 C 6.3463 6.0000 -0.3463 4.1293 4.1293 -0.0000 3 H 0.8772 1.0000 0.1228 0.9559 0.9559 0.0000 4 H 0.9014 1.0000 0.0986 0.9717 0.9717 0.0000 5 H 0.8650 1.0000 0.1350 0.9561 0.9561 -0.0000 6 C 6.4026 6.0000 -0.4026 3.8932 3.8932 -0.0000 7 H 0.8663 1.0000 0.1337 0.9754 0.9754 0.0000 8 H 0.8801 1.0000 0.1199 0.9822 0.9822 0.0000 9 H 0.8819 1.0000 0.1181 0.9818 0.9818 0.0000 10 C 5.8564 6.0000 0.1436 3.7025 3.7025 0.0000 11 C 6.2320 6.0000 -0.2320 3.9642 3.9642 0.0000 12 H 0.8657 1.0000 0.1343 0.9680 0.9680 0.0000 13 C 6.1313 6.0000 -0.1313 3.9344 3.9344 0.0000 14 H 0.8742 1.0000 0.1258 0.9649 0.9649 0.0000 15 C 6.1530 6.0000 -0.1530 3.9289 3.9289 -0.0000 16 H 0.8660 1.0000 0.1340 0.9615 0.9615 -0.0000 17 C 6.1327 6.0000 -0.1327 3.9311 3.9311 -0.0000 18 H 0.8685 1.0000 0.1315 0.9618 0.9618 -0.0000 19 C 6.2300 6.0000 -0.2300 3.9630 3.9630 -0.0000 20 H 0.8874 1.0000 0.1126 0.9729 0.9729 -0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.8421 B( 1-C , 2-C ) : 1.3812 B( 1-C , 6-C ) : 0.9306 B( 1-C , 10-C ) : 0.8074 B( 2-C , 3-H ) : 0.8934 B( 2-C , 4-H ) : 0.8938 B( 2-C , 5-H ) : 0.8712 B( 6-C , 7-H ) : 0.9566 B( 6-C , 8-H ) : 0.9623 B( 6-C , 9-H ) : 0.9706 B( 10-C , 11-C ) : 1.3873 B( 10-C , 19-C ) : 1.3742 B( 11-C , 12-H ) : 0.9565 B( 11-C , 13-C ) : 1.4171 B( 13-C , 14-H ) : 0.9684 B( 13-C , 15-C ) : 1.3988 B( 15-C , 16-H ) : 0.9669 B( 15-C , 17-C ) : 1.4156 B( 17-C , 18-H ) : 0.9637 B( 17-C , 19-C ) : 1.4189 B( 19-C , 20-H ) : 0.9802 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 47 sec Total time .... 47.124 sec Sum of individual times .... 46.259 sec ( 98.2%) Fock matrix formation .... 44.388 sec ( 94.2%) Split-RI-J .... 4.346 sec ( 9.8% of F) Chain of spheres X .... 31.888 sec ( 71.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.913 sec ( 6.6% of F) Basis function eval. .... 0.445 sec ( 15.3% of XC) Density eval. .... 0.771 sec ( 26.5% of XC) XC-Functional eval. .... 0.035 sec ( 1.2% of XC) XC-Potential eval. .... 1.563 sec ( 53.7% of XC) Diagonalization .... 0.392 sec ( 0.8%) Density matrix formation .... 0.026 sec ( 0.1%) Population analysis .... 0.049 sec ( 0.1%) Initial guess .... 0.313 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.175 sec ( 0.4%) Grid generation .... 0.917 sec ( 1.9%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.233340167895 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.019390787 -0.007118552 0.009828514 2 C : 0.666493298 0.347175354 0.335912182 3 C : -0.640582698 -0.375033378 -0.350111008 4 H : -0.014359518 -0.005906472 0.004027099 5 H : -0.010841207 0.002802535 -0.007096085 6 H : 0.000650402 -0.009704154 -0.003280315 7 C : 0.024107998 0.005539038 0.008442654 8 H : 0.008099283 -0.008025721 -0.006883396 9 H : -0.001047325 0.010310697 -0.008591714 10 H : -0.010465953 -0.004856236 0.000397146 11 C : -0.021043335 0.026068706 0.010281639 12 C : 0.003863432 0.017021555 0.009793731 13 H : -0.003752114 0.000010419 -0.000562411 14 C : 0.002271713 0.011330641 0.006706890 15 H : -0.000486882 -0.000863503 -0.000428305 16 C : -0.008645138 0.005477483 0.001797407 17 H : 0.000831034 -0.000339653 -0.000170115 18 C : -0.010808619 -0.004563516 -0.003998015 19 H : 0.001115207 0.000906136 0.000614852 20 C : -0.006178407 -0.011767484 -0.007464234 21 H : 0.000221305 0.001772278 0.000955550 Difference to translation invariance: : -0.0011667372 0.0002361736 0.0001720675 Norm of the cartesian gradient ... 1.1643521055 RMS gradient ... 0.1466945767 MAX gradient ... 0.6664932977 ------- TIMINGS ------- Total SCF gradient time ... 9.080 sec One electron gradient .... 0.094 sec ( 1.0%) Prescreening matrices .... 0.134 sec ( 1.5%) RI-J Coulomb gradient .... 0.863 sec ( 9.5%) COSX gradient .... 4.441 sec ( 48.9%) XC gradient .... 2.459 sec ( 27.1%) CPCM gradient .... 0.582 sec ( 6.4%) A-Matrix (El+Nuc) .... 0.021 sec ( 0.2%) Potential .... 0.561 sec ( 6.2%) ------------------------------------------------------------------------------ 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 .... 21 Number of internal coordinates .... 105 Current Energy .... -349.233340168 Eh Current gradient norm .... 1.164352106 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 .... 0.927470415 Lowest eigenvalues of augmented Hessian: -0.322089684 0.002066766 0.009636478 0.015133961 0.024005646 Length of the computed step .... 0.403135824 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.322090 iter: 1 x= -0.613243 g= 0.249074 f(x)= 0.072518 iter: 2 x= -0.846540 g= 0.109823 f(x)= 0.025621 iter: 3 x= -0.907074 g= 0.074971 f(x)= 0.004538 iter: 4 x= -0.909750 g= 0.069011 f(x)= 0.000185 iter: 5 x= -0.909755 g= 0.068766 f(x)= 0.000000 iter: 6 x= -0.909755 g= 0.068765 f(x)= 0.000000 iter: 7 x= -0.909755 g= 0.068765 f(x)= 0.000000 The output lambda is .... -0.909755 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.0521615893 RMS(Int)= 0.6133477178 Iter 1: RMS(Cart)= 0.0192020045 RMS(Int)= 0.0086944441 Iter 2: RMS(Cart)= 0.0002689164 RMS(Int)= 0.0001671642 Iter 3: RMS(Cart)= 0.0000306144 RMS(Int)= 0.0000180954 Iter 4: RMS(Cart)= 0.0000033839 RMS(Int)= 0.0000019643 Iter 5: RMS(Cart)= 0.0000003765 RMS(Int)= 0.0000002147 Iter 6: RMS(Cart)= 0.0000000421 RMS(Int)= 0.0000000236 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0832384222 0.0001000000 NO MAX gradient 0.8481997348 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.2890900755 0.0040000000 NO ........................................................ Max(Bonds) 0.1530 Max(Angles) 0.79 Max(Dihed) 0.53 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.1213 0.007597 -0.0033 1.1180 2. B(C 2,C 1) 1.0700 -0.848200 0.1530 1.2230 3. B(H 3,C 2) 1.1177 0.004828 -0.0021 1.1156 4. B(H 4,C 2) 1.1172 0.003266 -0.0014 1.1158 5. B(H 5,C 2) 1.1202 0.005982 -0.0026 1.1176 6. B(C 6,C 1) 1.5513 0.007686 -0.0032 1.5481 7. B(H 7,C 6) 1.1134 0.012658 -0.0054 1.1080 8. B(H 8,C 6) 1.1136 0.013043 -0.0056 1.1080 9. B(H 9,C 6) 1.1098 0.010661 -0.0045 1.1052 10. B(C 10,C 1) 1.8867 0.062003 -0.0325 1.8543 11. B(C 11,C 10) 1.4091 0.025734 -0.0092 1.3999 12. B(H 12,C 11) 1.0812 -0.003411 0.0014 1.0826 13. B(C 13,C 11) 1.3978 0.008918 -0.0031 1.3947 14. B(H 14,C 13) 1.0825 -0.001000 0.0004 1.0829 15. B(C 15,C 13) 1.3963 0.009857 -0.0034 1.3930 16. B(H 16,C 15) 1.0825 -0.000953 0.0004 1.0829 17. B(C 17,C 15) 1.3972 0.010766 -0.0037 1.3935 18. B(H 18,C 17) 1.0822 -0.001532 0.0006 1.0828 19. B(C 19,C 17) 1.3992 0.010915 -0.0038 1.3954 20. B(C 19,C 10) 1.4021 0.016210 -0.0057 1.3964 21. B(H 20,C 19) 1.0814 -0.002009 0.0008 1.0822 22. A(C 2,C 1,C 10) 109.47 -0.005225 0.30 109.77 23. A(H 0,C 1,C 10) 107.19 0.006135 -0.36 106.83 24. A(C 2,C 1,C 6) 114.17 -0.009349 0.46 114.63 25. A(H 0,C 1,C 2) 110.60 -0.005235 0.32 110.92 26. A(C 6,C 1,C 10) 108.20 0.011092 -0.54 107.66 27. A(H 0,C 1,C 6) 106.95 0.004030 -0.25 106.70 28. A(H 3,C 2,H 5) 104.84 0.011706 -0.53 104.30 29. A(H 4,C 2,H 5) 106.41 0.011850 -0.54 105.87 30. A(H 3,C 2,H 4) 106.29 0.014216 -0.65 105.64 31. A(C 1,C 2,H 5) 113.35 -0.004208 0.21 113.56 32. A(C 1,C 2,H 3) 111.88 -0.017801 0.79 112.68 33. A(C 1,C 2,H 4) 113.42 -0.011852 0.54 113.96 34. A(H 8,C 6,H 9) 107.64 0.000599 -0.01 107.63 35. A(H 7,C 6,H 9) 107.41 -0.000061 0.01 107.42 36. A(C 1,C 6,H 9) 109.46 -0.008682 0.42 109.87 37. A(H 7,C 6,H 8) 108.98 -0.002912 0.12 109.09 38. A(C 1,C 6,H 8) 111.55 0.003714 -0.18 111.38 39. A(C 1,C 6,H 7) 111.64 0.006993 -0.34 111.31 40. A(C 1,C 10,C 19) 119.00 -0.004805 0.24 119.24 41. A(C 11,C 10,C 19) 119.00 -0.006309 0.27 119.27 42. A(C 1,C 10,C 11) 121.99 0.011115 -0.51 121.49 43. A(H 12,C 11,C 13) 118.73 -0.002650 0.12 118.86 44. A(C 10,C 11,C 13) 120.41 0.002141 -0.10 120.31 45. A(C 10,C 11,H 12) 120.86 0.000509 -0.02 120.84 46. A(H 14,C 13,C 15) 120.01 -0.000199 0.01 120.02 47. A(C 11,C 13,C 15) 120.06 -0.000388 0.02 120.08 48. A(C 11,C 13,H 14) 119.93 0.000587 -0.03 119.90 49. A(H 16,C 15,C 17) 120.08 -0.000734 0.03 120.11 50. A(C 13,C 15,C 17) 119.97 0.001751 -0.07 119.91 51. A(C 13,C 15,H 16) 119.94 -0.001017 0.04 119.98 52. A(C 15,C 17,H 18) 119.90 -0.001151 0.05 119.94 53. A(H 18,C 17,C 19) 120.01 -0.000302 0.01 120.02 54. A(C 15,C 17,C 19) 120.10 0.001454 -0.06 120.04 55. A(C 17,C 19,H 20) 119.52 -0.000513 0.02 119.54 56. A(C 10,C 19,H 20) 120.03 -0.000838 0.04 120.07 57. A(C 10,C 19,C 17) 120.45 0.001351 -0.06 120.39 58. D(H 5,C 2,C 1,C 6) -60.94 0.001903 -0.09 -61.02 59. D(H 3,C 2,C 1,H 0) -58.56 -0.002931 0.13 -58.43 60. D(H 4,C 2,C 1,C 6) 60.55 0.005331 -0.23 60.32 61. D(H 3,C 2,C 1,C 10) 59.32 -0.001752 0.06 59.39 62. D(H 4,C 2,C 1,C 10) -60.90 0.001290 -0.06 -60.96 63. D(H 3,C 2,C 1,C 6) -179.23 0.002290 -0.10 -179.33 64. D(H 4,C 2,C 1,H 0) -178.79 0.000111 0.01 -178.78 65. D(H 5,C 2,C 1,C 10) 177.61 -0.002138 0.08 177.69 66. D(H 5,C 2,C 1,H 0) 59.72 -0.003318 0.15 59.88 67. D(H 8,C 6,C 1,C 2) -61.03 -0.004043 0.21 -60.82 68. D(H 8,C 6,C 1,H 0) 176.30 0.005766 -0.31 175.98 69. D(H 7,C 6,C 1,C 10) -176.68 -0.004940 0.28 -176.40 70. D(H 7,C 6,C 1,C 2) 61.17 -0.000131 -0.01 61.16 71. D(H 8,C 6,C 1,C 10) 61.12 -0.008852 0.50 61.62 72. D(H 7,C 6,C 1,H 0) -61.51 0.009678 -0.53 -62.04 73. D(H 9,C 6,C 1,C 10) -57.90 -0.006288 0.36 -57.54 74. D(H 9,C 6,C 1,C 2) 179.95 -0.001479 0.07 180.02 75. D(H 9,C 6,C 1,H 0) 57.28 0.008330 -0.46 56.82 76. D(C 19,C 10,C 1,C 6) 58.16 0.006663 -0.36 57.79 77. D(C 19,C 10,C 1,C 2) -176.86 -0.001011 0.04 -176.82 78. D(C 19,C 10,C 1,H 0) -56.86 -0.006625 0.38 -56.48 79. D(C 11,C 10,C 1,C 6) -122.18 0.006807 -0.37 -122.55 80. D(C 11,C 10,C 1,C 2) 2.81 -0.000868 0.04 2.84 81. D(C 11,C 10,C 1,H 0) 122.80 -0.006482 0.37 123.17 82. D(C 13,C 11,C 10,C 19) -0.12 0.000073 -0.00 -0.13 83. D(C 13,C 11,C 10,C 1) -179.79 -0.000075 0.00 -179.78 84. D(H 12,C 11,C 10,C 19) 179.87 0.000045 -0.00 179.87 85. D(H 12,C 11,C 10,C 1) 0.21 -0.000103 0.01 0.21 86. D(C 15,C 13,C 11,C 10) 0.06 -0.000132 0.01 0.07 87. D(H 14,C 13,C 11,H 12) 0.02 -0.000030 0.00 0.02 88. D(H 14,C 13,C 11,C 10) -179.98 -0.000057 0.00 -179.98 89. D(C 15,C 13,C 11,H 12) -179.93 -0.000105 0.01 -179.92 90. D(C 17,C 15,C 13,H 14) -179.94 0.000019 -0.00 -179.94 91. D(C 17,C 15,C 13,C 11) 0.02 0.000095 -0.01 0.01 92. D(H 16,C 15,C 13,H 14) -0.00 0.000050 -0.00 -0.01 93. D(H 16,C 15,C 13,C 11) 179.95 0.000126 -0.01 179.94 94. D(C 19,C 17,C 15,H 16) -179.97 -0.000024 0.00 -179.97 95. D(C 19,C 17,C 15,C 13) -0.04 0.000007 -0.00 -0.04 96. D(H 18,C 17,C 15,H 16) -0.04 0.000002 -0.00 -0.04 97. D(H 18,C 17,C 15,C 13) 179.89 0.000033 -0.00 179.89 98. D(H 20,C 19,C 17,H 18) -0.14 0.000030 -0.00 -0.14 99. D(C 10,C 19,C 17,H 18) -179.95 -0.000103 0.01 -179.95 100. D(C 10,C 19,C 17,C 15) -0.02 -0.000077 0.00 -0.02 101. D(H 20,C 19,C 10,C 11) -179.71 -0.000105 0.01 -179.71 102. D(H 20,C 19,C 10,C 1) -0.04 0.000093 -0.01 -0.04 103. D(H 20,C 19,C 17,C 15) 179.79 0.000056 -0.00 179.79 104. D(C 17,C 19,C 10,C 11) 0.10 0.000029 -0.00 0.10 105. D(C 17,C 19,C 10,C 1) 179.78 0.000227 -0.01 179.76 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.203741 -0.830258 -0.163823 C -0.026393 0.178263 -0.612658 C 0.948873 0.715791 -0.107078 H 0.848775 0.837027 0.997415 H 1.159756 1.737114 -0.503851 H 1.895574 0.136068 -0.236468 C 0.071724 -0.027431 -2.143857 H 0.926337 -0.681205 -2.408295 H 0.176891 0.939140 -2.675244 H -0.846646 -0.516258 -2.516912 C -1.544052 1.189439 -0.277168 C -1.473673 2.409053 0.406461 H -0.524567 2.795725 0.755237 C -2.631596 3.147573 0.649471 H -2.569420 4.090307 1.178616 C -3.866596 2.673292 0.213409 H -4.764724 3.247573 0.403812 C -3.944063 1.459189 -0.466199 H -4.903984 1.089119 -0.803894 C -2.785897 0.720085 -0.710133 H -2.855829 -0.223405 -1.235651 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.385014 -1.568961 -0.309580 1 C 6.0000 0 12.011 -0.049875 0.336868 -1.157756 2 C 6.0000 0 12.011 1.793111 1.352649 -0.202348 3 H 1.0000 0 1.008 1.603952 1.581752 1.884842 4 H 1.0000 0 1.008 2.191621 3.282670 -0.952141 5 H 1.0000 0 1.008 3.582117 0.257131 -0.446859 6 C 6.0000 0 12.011 0.135539 -0.051836 -4.051302 7 H 1.0000 0 1.008 1.750523 -1.287290 -4.551018 8 H 1.0000 0 1.008 0.334275 1.774718 -5.055478 9 H 1.0000 0 1.008 -1.599929 -0.975587 -4.756274 10 C 6.0000 0 12.011 -2.917835 2.247714 -0.523773 11 C 6.0000 0 12.011 -2.784839 4.552451 0.768099 12 H 1.0000 0 1.008 -0.991288 5.283154 1.427191 13 C 6.0000 0 12.011 -4.972996 5.948050 1.227322 14 H 1.0000 0 1.008 -4.855500 7.729561 2.227261 15 C 6.0000 0 12.011 -7.306808 5.051789 0.403285 16 H 1.0000 0 1.008 -9.004023 6.137023 0.763094 17 C 6.0000 0 12.011 -7.453198 2.757467 -0.880988 18 H 1.0000 0 1.008 -9.267186 2.058137 -1.519140 19 C 6.0000 0 12.011 -5.264583 1.360763 -1.341957 20 H 1.0000 0 1.008 -5.396734 -0.422175 -2.335042 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.118042761942 0.00000000 0.00000000 C 2 1 0 1.222984885061 110.91624710 0.00000000 H 3 2 1 1.115626971036 112.67390495 301.57181032 H 3 2 1 1.115796605593 113.95507788 181.22337034 H 3 2 1 1.117615110883 113.55625822 59.87598240 C 2 1 3 1.548065183311 106.69468517 125.47924207 H 7 2 1 1.108021242551 111.30557670 297.96452180 H 7 2 1 1.108012588014 111.37474827 175.98513032 H 7 2 1 1.105226864099 109.87454850 56.82427586 C 2 1 3 1.854270780969 106.82460062 240.40762534 C 11 2 1 1.399914517694 121.48633923 123.17210473 H 12 11 2 1.082571948284 120.83588023 0.21333757 C 12 11 2 1.394722294485 120.30877095 180.21678522 H 14 12 11 1.082870849925 119.89790818 180.02080229 C 14 12 11 1.392952709924 120.08213299 0.07217245 H 16 14 12 1.082906099162 119.98119529 179.94097565 C 16 14 12 1.393525469407 119.90768402 0.00000000 H 18 16 14 1.082791840951 119.94371367 179.89244999 C 18 16 14 1.395394545046 120.03915382 359.96401819 H 20 18 16 1.082234909810 119.53951811 179.78933137 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.112794626084 0.00000000 0.00000000 C 2 1 0 2.311106498691 110.91624710 0.00000000 H 3 2 1 2.108229442875 112.67390495 301.57181032 H 3 2 1 2.108550005730 113.95507788 181.22337034 H 3 2 1 2.111986482700 113.55625822 59.87598240 C 2 1 3 2.925419233916 106.69468517 125.47924207 H 7 2 1 2.093856698988 111.30557670 297.96452180 H 7 2 1 2.093840344283 111.37474827 175.98513032 H 7 2 1 2.088576089000 109.87454850 56.82427586 C 2 1 3 3.504063954164 106.82460062 240.40762534 C 11 2 1 2.645455049341 121.48633923 123.17210473 H 12 11 2 2.045764502522 120.83588023 0.21333757 C 12 11 2 2.635643169450 120.30877095 180.21678522 H 14 12 11 2.046329344765 119.89790818 180.02080229 C 14 12 11 2.632299139259 120.08213299 0.07217245 H 16 14 12 2.046395956169 119.98119529 179.94097565 C 16 14 12 2.633381497823 119.90768402 0.00000000 H 18 16 14 2.046180039441 119.94371367 179.89244999 C 18 16 14 2.636913538904 120.03915382 359.96401819 H 20 18 16 2.045127592110 119.53951811 179.78933137 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.615e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.012 sec Total time needed ... 0.033 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) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22318 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22318 Total number of batches ... 360 Average number of points per batch ... 61 Average number of grid points per atom ... 1063 Average number of shells per batch ... 103.15 (70.17%) Average number of basis functions per batch ... 250.15 (71.27%) Average number of large shells per batch ... 81.61 (79.11%) Average number of large basis fcns per batch ... 194.17 (77.62%) Maximum spatial batch extension ... 18.08, 14.40, 14.23 au Average spatial batch extension ... 0.36, 0.34, 0.34 au Time for grid setup = 0.101 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) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8329 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8329 Total number of batches ... 139 Average number of points per batch ... 59 Average number of grid points per atom ... 397 Average number of shells per batch ... 104.84 (71.32%) Average number of basis functions per batch ... 254.84 (72.60%) Average number of large shells per batch ... 83.68 (79.82%) Average number of large basis fcns per batch ... 199.37 (78.23%) Maximum spatial batch extension ... 10.47, 13.87, 14.74 au Average spatial batch extension ... 0.39, 0.48, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10632 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10632 Total number of batches ... 174 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 104.52 (71.10%) Average number of basis functions per batch ... 253.91 (72.34%) Average number of large shells per batch ... 82.65 (79.08%) Average number of large basis fcns per batch ... 196.91 (77.55%) Maximum spatial batch extension ... 11.31, 14.72, 15.39 au Average spatial batch extension ... 0.39, 0.46, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19437 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19437 Total number of batches ... 312 Average number of points per batch ... 62 Average number of grid points per atom ... 926 Average number of shells per batch ... 103.33 (70.29%) Average number of basis functions per batch ... 250.88 (71.47%) Average number of large shells per batch ... 81.65 (79.02%) Average number of large basis fcns per batch ... 194.20 (77.41%) Maximum spatial batch extension ... 17.37, 13.60, 13.74 au Average spatial batch extension ... 0.37, 0.32, 0.34 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.325 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 715 GEPOL Volume ... 1167.0992 GEPOL Surface-area ... 636.6203 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 -349.3768201644 0.000000000000 0.02027891 0.00032607 0.0454091 0.040358882 1 -349.3820085356 -0.005188371298 0.01300192 0.00021270 0.0404718 0.035668076 2 -349.3885960021 -0.006587466490 0.02352523 0.00041908 0.0323019 0.029233084 3 -349.3967678542 -0.008171852029 0.03370899 0.00048443 0.0195054 0.017629778 4 -349.4015538364 -0.004785982243 0.00828172 0.00009183 0.0014718 0.000887212 5 -349.4015672610 -0.000013424553 0.00340263 0.00003679 0.0021444 0.000524393 6 -349.4015684045 -0.000001143531 0.00352256 0.00003662 0.0003949 0.000188631 7 -349.4015689537 -0.000000549225 0.00062178 0.00001093 0.0005955 0.000148480 8 -349.4015690639 -0.000000110146 0.00083588 0.00000968 0.0003429 0.000100417 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 9 -349.40156916 -0.0000001001 0.000107 0.000107 0.000891 0.000010 *** Restarting incremental Fock matrix formation *** 10 -349.40157037 -0.0000012034 0.000166 0.000015 0.000207 0.000003 11 -349.40157038 -0.0000000103 0.000054 0.000014 0.000387 0.000005 12 -349.40157039 -0.0000000092 0.000021 0.000010 0.000217 0.000003 13 -349.40157039 -0.0000000042 0.000026 0.000007 0.000061 0.000001 14 -349.40157039 -0.0000000007 0.000004 0.000002 0.000011 0.000000 15 -349.40157038 0.0000000165 0.000006 0.000001 0.000007 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86793 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86793 Total number of batches ... 1366 Average number of points per batch ... 63 Average number of grid points per atom ... 4133 Average number of shells per batch ... 95.97 (65.28%) Average number of basis functions per batch ... 231.84 (66.05%) Average number of large shells per batch ... 74.26 (77.38%) Average number of large basis fcns per batch ... 175.21 (75.57%) Maximum spatial batch extension ... 19.65, 18.14, 17.45 au Average spatial batch extension ... 0.24, 0.24, 0.24 au Final grid set up in 0.5 sec Final integration ... done ( 0.6 sec) Change in XC energy ... -0.000394352 Integrated number of electrons ... 66.000115413 Previous integrated no of electrons ... 65.994148890 Old exchange energy = -5.912910405 Eh New exchange energy = -5.912898851 Eh Exchange energy change after final integration = 0.000011555 Eh Total energy after final integration = -349.401953181 Eh Final COS-X integration done in = 4.361 sec Total Energy : -349.40195318 Eh -9507.71051 eV Last Energy change ... -8.9926e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 53 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.401953181060 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.011000616 -0.011482203 0.005578242 2 C : 0.292542896 0.119684294 0.133960591 3 C : -0.261664659 -0.150577435 -0.145718060 4 H : -0.006255307 -0.001661609 0.008465125 5 H : -0.002986166 0.007946811 -0.004403543 6 H : 0.006683480 -0.006680456 -0.000171167 7 C : 0.014400676 0.000526662 -0.001124246 8 H : 0.005820912 -0.006296707 -0.004661968 9 H : -0.001305475 0.008224254 -0.005818192 10 H : -0.008379090 -0.003772670 -0.000509075 11 C : -0.035719212 0.030898622 0.009464030 12 C : 0.002211801 0.010696947 0.006207534 13 H : -0.001956097 0.000417991 -0.000153418 14 C : 0.002119092 0.007938535 0.004969870 15 H : -0.000384672 -0.000662069 -0.000304669 16 C : -0.005964061 0.003364551 0.001035923 17 H : 0.000643191 -0.000224360 -0.000145015 18 C : -0.007925903 -0.003075966 -0.002728464 19 H : 0.000661180 0.000794245 0.000483021 20 C : -0.004792204 -0.007146599 -0.004840081 21 H : 0.000232640 0.001290424 0.000628232 Difference to translation invariance: : -0.0010163593 0.0002032614 0.0002146685 Norm of the cartesian gradient ... 0.4838400451 RMS gradient ... 0.0609581159 MAX gradient ... 0.2925428964 ------- TIMINGS ------- Total SCF gradient time ... 8.877 sec One electron gradient .... 0.096 sec ( 1.1%) Prescreening matrices .... 0.137 sec ( 1.5%) RI-J Coulomb gradient .... 0.861 sec ( 9.7%) COSX gradient .... 4.396 sec ( 49.5%) XC gradient .... 2.465 sec ( 27.8%) CPCM gradient .... 0.509 sec ( 5.7%) A-Matrix (El+Nuc) .... 0.018 sec ( 0.2%) Potential .... 0.491 sec ( 5.5%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.401953181 Eh Current gradient norm .... 0.483840045 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 .... 0.913395792 Lowest eigenvalues of augmented Hessian: -0.094325274 0.002070247 0.009636865 0.015133839 0.024006281 Length of the computed step .... 0.445669483 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.094325 iter: 1 x= -0.158373 g= 1.695955 f(x)= 0.108621 iter: 2 x= -0.206517 g= 0.747765 f(x)= 0.036001 iter: 3 x= -0.223004 g= 0.462662 f(x)= 0.007628 iter: 4 x= -0.224335 g= 0.400177 f(x)= 0.000533 iter: 5 x= -0.224343 g= 0.395663 f(x)= 0.000003 iter: 6 x= -0.224343 g= 0.395638 f(x)= 0.000000 iter: 7 x= -0.224343 g= 0.395638 f(x)= -0.000000 The output lambda is .... -0.224343 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.0781838743 RMS(Int)= 0.0292807068 Iter 1: RMS(Cart)= 0.0004492122 RMS(Int)= 0.6130844263 Iter 2: RMS(Cart)= 0.0000296108 RMS(Int)= 0.0000159454 Iter 3: RMS(Cart)= 0.0000016638 RMS(Int)= 0.0000008800 Iter 4: RMS(Cart)= 0.0000001034 RMS(Int)= 0.0000000530 Iter 5: RMS(Cart)= 0.0000000059 RMS(Int)= 0.0000000031 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.1686130132 0.0000050000 NO RMS gradient 0.0336853196 0.0001000000 NO MAX gradient 0.3355597498 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.2312946515 0.0040000000 NO ........................................................ Max(Bonds) 0.1224 Max(Angles) 0.71 Max(Dihed) 0.77 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.1180 0.010849 -0.0136 1.1045 2. B(C 2,C 1) 1.2230 -0.335560 0.0917 1.3147 3. B(H 3,C 2) 1.1156 0.008756 -0.0114 1.1042 4. B(H 4,C 2) 1.1158 0.008275 -0.0113 1.1045 5. B(H 5,C 2) 1.1176 0.009191 -0.0117 1.1060 6. B(C 6,C 1) 1.5481 0.012871 -0.0160 1.5321 7. B(H 7,C 6) 1.1080 0.009366 -0.0090 1.0990 8. B(H 8,C 6) 1.1080 0.009847 -0.0096 1.0984 9. B(H 9,C 6) 1.1052 0.008759 -0.0089 1.0963 10. B(C 10,C 1) 1.8543 0.067924 -0.1224 1.7319 11. B(C 11,C 10) 1.3999 0.017095 -0.0120 1.3879 12. B(H 12,C 11) 1.0826 -0.001584 0.0010 1.0836 13. B(C 13,C 11) 1.3947 0.005864 -0.0040 1.3908 14. B(H 14,C 13) 1.0829 -0.000763 0.0007 1.0836 15. B(C 15,C 13) 1.3930 0.006960 -0.0048 1.3882 16. B(H 16,C 15) 1.0829 -0.000725 0.0007 1.0836 17. B(C 17,C 15) 1.3935 0.007072 -0.0047 1.3888 18. B(H 18,C 17) 1.0828 -0.001040 0.0009 1.0837 19. B(C 19,C 17) 1.3954 0.007748 -0.0055 1.3899 20. B(C 19,C 10) 1.3964 0.011508 -0.0082 1.3882 21. B(H 20,C 19) 1.0822 -0.001430 0.0013 1.0835 22. A(C 2,C 1,C 10) 109.77 -0.004484 0.59 110.36 23. A(H 0,C 1,C 10) 106.82 0.005409 -0.71 106.11 24. A(C 2,C 1,C 6) 114.63 -0.002063 -0.05 114.58 25. A(H 0,C 1,C 2) 110.92 -0.003034 0.34 111.26 26. A(C 6,C 1,C 10) 107.66 0.004894 -0.36 107.29 27. A(H 0,C 1,C 6) 106.69 0.000169 0.11 106.80 28. A(H 3,C 2,H 5) 104.30 0.003305 -0.03 104.26 29. A(H 4,C 2,H 5) 105.87 0.003785 -0.10 105.78 30. A(H 3,C 2,H 4) 105.64 0.005311 -0.24 105.40 31. A(C 1,C 2,H 5) 113.56 0.000984 -0.30 113.26 32. A(C 1,C 2,H 3) 112.67 -0.007845 0.47 113.14 33. A(C 1,C 2,H 4) 113.96 -0.004118 0.16 114.12 34. A(H 8,C 6,H 9) 107.63 0.000302 0.04 107.67 35. A(H 7,C 6,H 9) 107.42 -0.000197 0.05 107.47 36. A(C 1,C 6,H 9) 109.87 -0.005465 0.56 110.44 37. A(H 7,C 6,H 8) 109.09 -0.001232 -0.00 109.09 38. A(C 1,C 6,H 8) 111.37 0.001721 -0.13 111.25 39. A(C 1,C 6,H 7) 111.31 0.004671 -0.50 110.81 40. A(C 1,C 10,C 19) 119.24 -0.001136 0.01 119.25 41. A(C 11,C 10,C 19) 119.27 -0.004642 0.42 119.70 42. A(C 1,C 10,C 11) 121.49 0.005778 -0.43 121.06 43. A(H 12,C 11,C 13) 118.86 -0.002064 0.22 119.07 44. A(C 10,C 11,C 13) 120.31 0.001763 -0.19 120.12 45. A(C 10,C 11,H 12) 120.84 0.000301 -0.03 120.81 46. A(H 14,C 13,C 15) 120.02 -0.000144 0.01 120.03 47. A(C 11,C 13,C 15) 120.08 -0.000313 0.04 120.12 48. A(C 11,C 13,H 14) 119.90 0.000457 -0.05 119.85 49. A(H 16,C 15,C 17) 120.11 -0.000543 0.04 120.15 50. A(C 13,C 15,C 17) 119.91 0.001351 -0.11 119.80 51. A(C 13,C 15,H 16) 119.98 -0.000808 0.07 120.05 52. A(C 15,C 17,H 18) 119.94 -0.000845 0.08 120.02 53. A(H 18,C 17,C 19) 120.02 0.000157 -0.04 119.97 54. A(C 15,C 17,C 19) 120.04 0.000688 -0.04 120.00 55. A(C 17,C 19,H 20) 119.54 -0.000392 0.04 119.58 56. A(C 10,C 19,H 20) 120.07 -0.000761 0.09 120.16 57. A(C 10,C 19,C 17) 120.39 0.001152 -0.13 120.26 58. D(H 5,C 2,C 1,C 6) -61.02 0.000587 -0.03 -61.05 59. D(H 3,C 2,C 1,H 0) -58.43 -0.002340 0.25 -58.17 60. D(H 4,C 2,C 1,C 6) 60.32 0.003232 -0.27 60.06 61. D(H 3,C 2,C 1,C 10) 59.39 -0.000314 -0.05 59.34 62. D(H 4,C 2,C 1,C 10) -60.96 0.001680 -0.20 -61.17 63. D(H 3,C 2,C 1,C 6) -179.33 0.001238 -0.11 -179.44 64. D(H 4,C 2,C 1,H 0) -178.78 -0.000347 0.10 -178.68 65. D(H 5,C 2,C 1,C 10) 177.69 -0.000966 0.03 177.72 66. D(H 5,C 2,C 1,H 0) 59.88 -0.002992 0.33 60.21 67. D(H 8,C 6,C 1,C 2) -60.82 -0.002386 0.31 -60.51 68. D(H 8,C 6,C 1,H 0) 175.99 0.002737 -0.17 175.81 69. D(H 7,C 6,C 1,C 10) -176.40 -0.002966 0.31 -176.09 70. D(H 7,C 6,C 1,C 2) 61.16 0.000537 -0.14 61.02 71. D(H 8,C 6,C 1,C 10) 61.62 -0.005889 0.77 62.39 72. D(H 7,C 6,C 1,H 0) -62.04 0.005660 -0.63 -62.66 73. D(H 9,C 6,C 1,C 10) -57.54 -0.003801 0.43 -57.11 74. D(H 9,C 6,C 1,C 2) -179.98 -0.000298 -0.03 -180.01 75. D(H 9,C 6,C 1,H 0) 56.82 0.004825 -0.51 56.31 76. D(C 19,C 10,C 1,C 6) 57.80 0.002152 -0.09 57.71 77. D(C 19,C 10,C 1,C 2) -176.82 -0.000044 -0.01 -176.82 78. D(C 19,C 10,C 1,H 0) -56.48 -0.002995 0.31 -56.17 79. D(C 11,C 10,C 1,C 6) -122.55 0.002171 -0.08 -122.63 80. D(C 11,C 10,C 1,C 2) 2.84 -0.000026 0.00 2.84 81. D(C 11,C 10,C 1,H 0) 123.17 -0.002976 0.33 123.50 82. D(C 13,C 11,C 10,C 19) -0.13 0.000130 -0.04 -0.16 83. D(C 13,C 11,C 10,C 1) -179.78 0.000100 -0.05 -179.83 84. D(H 12,C 11,C 10,C 19) 179.87 0.000050 -0.01 179.86 85. D(H 12,C 11,C 10,C 1) 0.21 0.000020 -0.02 0.19 86. D(C 15,C 13,C 11,C 10) 0.07 -0.000159 0.04 0.11 87. D(H 14,C 13,C 11,H 12) 0.02 -0.000011 0.00 0.02 88. D(H 14,C 13,C 11,C 10) -179.98 -0.000090 0.03 -179.95 89. D(C 15,C 13,C 11,H 12) -179.92 -0.000080 0.02 -179.91 90. D(C 17,C 15,C 13,H 14) -179.94 0.000014 -0.00 -179.94 91. D(C 17,C 15,C 13,C 11) 0.01 0.000084 -0.02 -0.01 92. D(H 16,C 15,C 13,H 14) -0.01 0.000058 -0.01 -0.02 93. D(H 16,C 15,C 13,C 11) 179.94 0.000127 -0.03 179.91 94. D(C 19,C 17,C 15,H 16) -179.97 -0.000019 0.00 -179.96 95. D(C 19,C 17,C 15,C 13) -0.04 0.000024 -0.01 -0.04 96. D(H 18,C 17,C 15,H 16) -0.04 0.000002 -0.00 -0.04 97. D(H 18,C 17,C 15,C 13) 179.89 0.000046 -0.01 179.88 98. D(H 20,C 19,C 17,H 18) -0.14 0.000009 0.00 -0.14 99. D(C 10,C 19,C 17,H 18) -179.95 -0.000081 0.02 -179.93 100. D(C 10,C 19,C 17,C 15) -0.02 -0.000060 0.01 -0.01 101. D(H 20,C 19,C 10,C 11) -179.71 -0.000114 0.03 -179.68 102. D(H 20,C 19,C 10,C 1) -0.04 -0.000060 0.03 -0.01 103. D(H 20,C 19,C 17,C 15) 179.79 0.000030 -0.00 179.79 104. D(C 17,C 19,C 10,C 11) 0.10 -0.000022 0.01 0.11 105. D(C 17,C 19,C 10,C 1) 179.76 0.000031 0.02 179.78 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.295778 -0.789214 -0.165361 C -0.101773 0.204245 -0.607261 C 0.955223 0.768525 -0.066106 H 0.868968 0.892117 1.027777 H 1.179237 1.776434 -0.458315 H 1.881873 0.180239 -0.201694 C -0.011492 0.004367 -2.123551 H 0.831699 -0.651657 -2.381264 H 0.107513 0.963715 -2.645050 H -0.924800 -0.469287 -2.502357 C -1.516884 1.153084 -0.296524 C -1.434307 2.360722 0.382600 H -0.479889 2.737521 0.730742 C -2.583740 3.105303 0.624677 H -2.514041 4.047871 1.154638 C -3.818135 2.642305 0.190032 H -4.713139 3.222673 0.380528 C -3.901997 1.432978 -0.487691 H -4.863991 1.067091 -0.826950 C -2.752042 0.690702 -0.729688 H -2.825757 -0.253533 -1.255992 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.558939 -1.491398 -0.312488 1 C 6.0000 0 12.011 -0.192323 0.385968 -1.147556 2 C 6.0000 0 12.011 1.805109 1.452301 -0.124922 3 H 1.0000 0 1.008 1.642112 1.685856 1.942217 4 H 1.0000 0 1.008 2.228435 3.356974 -0.866091 5 H 1.0000 0 1.008 3.556225 0.340602 -0.381146 6 C 6.0000 0 12.011 -0.021716 0.008253 -4.012930 7 H 1.0000 0 1.008 1.571684 -1.231454 -4.499937 8 H 1.0000 0 1.008 0.203171 1.821157 -4.998420 9 H 1.0000 0 1.008 -1.747619 -0.886824 -4.728770 10 C 6.0000 0 12.011 -2.866496 2.179013 -0.560350 11 C 6.0000 0 12.011 -2.710448 4.461117 0.723010 12 H 1.0000 0 1.008 -0.906859 5.173164 1.380903 13 C 6.0000 0 12.011 -4.882561 5.868173 1.180469 14 H 1.0000 0 1.008 -4.750848 7.649368 2.181950 15 C 6.0000 0 12.011 -7.215229 4.993233 0.359109 16 H 1.0000 0 1.008 -8.906542 6.089969 0.719093 17 C 6.0000 0 12.011 -7.373705 2.707937 -0.921603 18 H 1.0000 0 1.008 -9.191610 2.016509 -1.562709 19 C 6.0000 0 12.011 -5.200605 1.305238 -1.378911 20 H 1.0000 0 1.008 -5.339907 -0.479107 -2.373481 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.104479260756 0.00000000 0.00000000 C 2 1 0 1.314724045187 111.25947360 0.00000000 H 3 2 1 1.104216973465 113.14111103 301.82463888 H 3 2 1 1.104487337147 114.11484609 181.31839395 H 3 2 1 1.105959231485 113.25706643 60.20894338 C 2 1 3 1.532069949061 106.79680090 125.71133547 H 7 2 1 1.098979458581 110.80432852 297.33817007 H 7 2 1 1.098394743512 111.24335824 175.81063026 H 7 2 1 1.096346122295 110.44040047 56.30899393 C 2 1 3 1.731874923008 106.11021081 239.93621644 C 11 2 1 1.387954858899 121.05551744 123.49198284 H 12 11 2 1.083556260116 120.80916254 0.19165304 C 12 11 2 1.390754911603 120.12059721 180.16942035 H 14 12 11 1.083582066574 119.84631618 180.04613793 C 14 12 11 1.388169261497 120.12324902 0.11277075 H 16 14 12 1.083580877766 120.05211238 179.91119553 C 16 14 12 1.388817179897 119.79593874 0.00000000 H 18 16 14 1.083698742320 120.02401787 179.88024453 C 11 2 1 1.388179071698 119.24562755 303.82388694 H 20 11 2 1.083516942455 120.15692141 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.087163323424 0.00000000 0.00000000 C 2 1 0 2.484468387084 111.25947360 0.00000000 H 3 2 1 2.086667672275 113.14111103 301.82463888 H 3 2 1 2.087178585592 114.11484609 181.31839395 H 3 2 1 2.089960062788 113.25706643 60.20894338 C 2 1 3 2.895192621737 106.79680090 125.71133547 H 7 2 1 2.076770203523 110.80432852 297.33817007 H 7 2 1 2.075665252177 111.24335824 175.81063026 H 7 2 1 2.071793919124 110.44040047 56.30899393 C 2 1 3 3.272769302690 106.11021081 239.93621644 C 11 2 1 2.622854569565 121.05551744 123.49198284 H 12 11 2 2.047624582314 120.80916254 0.19165304 C 12 11 2 2.628145902335 120.12059721 180.16942035 H 14 12 11 2.047673349453 119.84631618 180.04613793 C 14 12 11 2.623259731757 120.12324902 0.11277075 H 16 14 12 2.047671102931 120.05211238 179.91119553 C 16 14 12 2.624484120090 119.79593874 0.00000000 H 18 16 14 2.047893834661 120.02401787 179.88024453 C 11 2 1 2.623278270351 119.24562755 303.82388694 H 20 11 2 2.047550282705 120.15692141 0.00000000 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.098e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.032 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22285 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22285 Total number of batches ... 357 Average number of points per batch ... 62 Average number of grid points per atom ... 1061 Average number of shells per batch ... 102.65 (69.83%) Average number of basis functions per batch ... 248.74 (70.87%) Average number of large shells per batch ... 81.07 (78.97%) Average number of large basis fcns per batch ... 194.07 (78.02%) Maximum spatial batch extension ... 18.04, 14.18, 14.11 au Average spatial batch extension ... 0.38, 0.35, 0.38 au Time for grid setup = 0.092 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8313 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8313 Total number of batches ... 138 Average number of points per batch ... 60 Average number of grid points per atom ... 396 Average number of shells per batch ... 106.11 (72.18%) Average number of basis functions per batch ... 257.89 (73.47%) Average number of large shells per batch ... 85.00 (80.11%) Average number of large basis fcns per batch ... 204.05 (79.12%) Maximum spatial batch extension ... 10.52, 13.76, 14.65 au Average spatial batch extension ... 0.41, 0.46, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10619 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10619 Total number of batches ... 175 Average number of points per batch ... 60 Average number of grid points per atom ... 506 Average number of shells per batch ... 105.70 (71.90%) Average number of basis functions per batch ... 257.43 (73.34%) Average number of large shells per batch ... 84.74 (80.17%) Average number of large basis fcns per batch ... 204.13 (79.29%) Maximum spatial batch extension ... 11.31, 14.75, 15.35 au Average spatial batch extension ... 0.38, 0.42, 0.43 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19419 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19419 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 925 Average number of shells per batch ... 103.66 (70.52%) Average number of basis functions per batch ... 251.51 (71.66%) Average number of large shells per batch ... 81.93 (79.04%) Average number of large basis fcns per batch ... 195.78 (77.84%) Maximum spatial batch extension ... 17.33, 13.95, 13.61 au Average spatial batch extension ... 0.41, 0.34, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.325 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 694 GEPOL Volume ... 1153.7443 GEPOL Surface-area ... 629.9551 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 -349.4545835155 0.000000000000 0.00556784 0.00010309 0.0111585 0.016116654 1 -349.4559870916 -0.001403576127 0.00446224 0.00007173 0.0100418 0.014402246 2 -349.4579639685 -0.001976876863 0.00736031 0.00011060 0.0080416 0.011667052 3 -349.4603361721 -0.002372203612 0.01420099 0.00018551 0.0049295 0.007103292 *** 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 -349.46172094 -0.0013847699 0.000286 0.000286 0.001255 0.000017 *** Restarting incremental Fock matrix formation *** 5 -349.46172319 -0.0000022462 0.000166 0.000222 0.001448 0.000027 6 -349.46172317 0.0000000189 0.000175 0.000165 0.000476 0.000007 7 -349.46172337 -0.0000002028 0.000077 0.000042 0.000228 0.000004 8 -349.46172337 0.0000000010 0.000037 0.000031 0.000118 0.000002 9 -349.46172338 -0.0000000136 0.000009 0.000012 0.000091 0.000002 10 -349.46172339 -0.0000000049 0.000023 0.000006 0.000044 0.000001 11 -349.46172338 0.0000000080 0.000003 0.000001 0.000015 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86685 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86685 Total number of batches ... 1364 Average number of points per batch ... 63 Average number of grid points per atom ... 4128 Average number of shells per batch ... 97.51 (66.33%) Average number of basis functions per batch ... 236.41 (67.35%) Average number of large shells per batch ... 75.94 (77.88%) Average number of large basis fcns per batch ... 180.55 (76.37%) Maximum spatial batch extension ... 19.58, 17.38, 17.73 au Average spatial batch extension ... 0.24, 0.24, 0.24 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000389264 Integrated number of electrons ... 66.000186261 Previous integrated no of electrons ... 65.994301526 Old exchange energy = -5.917151083 Eh New exchange energy = -5.917145303 Eh Exchange energy change after final integration = 0.000005780 Eh Total energy after final integration = -349.462106868 Eh Final COS-X integration done in = 4.454 sec Total Energy : -349.46210687 Eh -9509.34737 eV Last Energy change ... -3.0253e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 43 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.462106868367 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.005435812 -0.005551486 0.001093882 2 C : 0.175211084 0.041379090 0.065569447 3 C : -0.142371628 -0.073313514 -0.076746812 4 H : -0.001781520 -0.000278838 0.004279714 5 H : -0.000428808 0.004450731 -0.000765254 6 H : 0.003979414 -0.002869188 0.001526645 7 C : 0.006057147 0.001202843 -0.001380717 8 H : 0.001825094 -0.003139187 -0.001554756 9 H : -0.001657565 0.003349318 -0.002307867 10 H : -0.004137065 -0.001465942 0.000335498 11 C : -0.042148145 0.033893262 0.009098983 12 C : 0.002113087 0.001962427 0.001556427 13 H : -0.000116638 0.000495108 0.000133581 14 C : 0.001413743 0.003028685 0.002188645 15 H : -0.000131458 -0.000354488 -0.000118543 16 C : -0.002326585 0.000411254 -0.000037619 17 H : 0.000305535 -0.000048718 -0.000080114 18 C : -0.003326742 -0.000444203 -0.000668341 19 H : 0.000256134 0.000449661 0.000220744 20 C : 0.000755985 -0.003361062 -0.002212454 21 H : 0.000092788 0.000519908 0.000035775 Difference to translation invariance: : -0.0009803309 0.0003156622 0.0001668638 Norm of the cartesian gradient ... 0.2674686034 RMS gradient ... 0.0336978766 MAX gradient ... 0.1752110839 ------- TIMINGS ------- Total SCF gradient time ... 9.087 sec One electron gradient .... 0.096 sec ( 1.1%) Prescreening matrices .... 0.137 sec ( 1.5%) RI-J Coulomb gradient .... 0.870 sec ( 9.6%) COSX gradient .... 4.538 sec ( 49.9%) XC gradient .... 2.478 sec ( 27.3%) CPCM gradient .... 0.497 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.016 sec ( 0.2%) Potential .... 0.481 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.462106868 Eh Current gradient norm .... 0.267468603 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 .... 0.899586290 Lowest eigenvalues of augmented Hessian: -0.059256412 0.002115570 0.009635658 0.015133999 0.024007082 Length of the computed step .... 0.485493246 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.059256 iter: 1 x= -0.111729 g= 2.776762 f(x)= 0.145704 iter: 2 x= -0.154693 g= 1.171476 f(x)= 0.050331 iter: 3 x= -0.172165 g= 0.679732 f(x)= 0.011876 iter: 4 x= -0.174104 g= 0.560613 f(x)= 0.001087 iter: 5 x= -0.174124 g= 0.549226 f(x)= 0.000011 iter: 6 x= -0.174124 g= 0.549109 f(x)= 0.000000 iter: 7 x= -0.174124 g= 0.549109 f(x)= 0.000000 The output lambda is .... -0.174124 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.0685840299 RMS(Int)= 0.0292733687 Iter 1: RMS(Cart)= 0.0009042511 RMS(Int)= 0.0005517442 Iter 2: RMS(Cart)= 0.0000621516 RMS(Int)= 0.0000340453 Iter 3: RMS(Cart)= 0.0000024368 RMS(Int)= 0.0000015088 Iter 4: RMS(Cart)= 0.0000001579 RMS(Int)= 0.0000000729 Iter 5: RMS(Cart)= 0.0000000046 RMS(Int)= 0.0000000032 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0601536873 0.0000050000 NO RMS gradient 0.0178943620 0.0001000000 NO MAX gradient 0.1733269757 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.2462968522 0.0040000000 NO ........................................................ Max(Bonds) 0.1303 Max(Angles) 1.27 Max(Dihed) 0.83 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.1045 0.004477 -0.0068 1.0977 2. B(C 2,C 1) 1.3147 -0.173327 0.0847 1.3995 3. B(H 3,C 2) 1.1042 0.004350 -0.0072 1.0970 4. B(H 4,C 2) 1.1045 0.004243 -0.0074 1.0971 5. B(H 5,C 2) 1.1060 0.004716 -0.0077 1.0983 6. B(C 6,C 1) 1.5321 0.005018 -0.0077 1.5244 7. B(H 7,C 6) 1.0990 0.003690 -0.0040 1.0950 8. B(H 8,C 6) 1.0984 0.003845 -0.0042 1.0942 9. B(H 9,C 6) 1.0963 0.003916 -0.0049 1.0914 10. B(C 10,C 1) 1.7319 0.056541 -0.1303 1.6015 11. B(C 11,C 10) 1.3880 0.004188 -0.0032 1.3848 12. B(H 12,C 11) 1.0836 0.000137 -0.0010 1.0826 13. B(C 13,C 11) 1.3908 0.001559 -0.0013 1.3895 14. B(H 14,C 13) 1.0836 -0.000397 0.0005 1.0841 15. B(C 15,C 13) 1.3882 0.003148 -0.0034 1.3848 16. B(H 16,C 15) 1.0836 -0.000341 0.0004 1.0840 17. B(C 17,C 15) 1.3888 0.002315 -0.0022 1.3866 18. B(H 18,C 17) 1.0837 -0.000474 0.0005 1.0842 19. B(C 19,C 17) 1.3899 0.003192 -0.0033 1.3866 20. B(C 19,C 10) 1.3882 0.002153 -0.0015 1.3867 21. B(H 20,C 19) 1.0835 -0.000455 0.0004 1.0839 22. A(C 2,C 1,C 10) 110.36 -0.006045 1.27 111.63 23. A(H 0,C 1,C 10) 106.11 0.004833 -0.85 105.26 24. A(C 2,C 1,C 6) 114.58 0.003454 -0.99 113.59 25. A(H 0,C 1,C 2) 111.26 -0.001034 -0.10 111.16 26. A(C 6,C 1,C 10) 107.29 0.000932 0.06 107.35 27. A(H 0,C 1,C 6) 106.80 -0.001776 0.57 107.37 28. A(H 3,C 2,H 5) 104.27 -0.000168 0.33 104.60 29. A(H 4,C 2,H 5) 105.78 0.000540 0.20 105.98 30. A(H 3,C 2,H 4) 105.40 0.000891 0.18 105.58 31. A(C 1,C 2,H 5) 113.26 0.001981 -0.51 112.75 32. A(C 1,C 2,H 3) 113.14 -0.002924 0.12 113.26 33. A(C 1,C 2,H 4) 114.11 -0.000200 -0.25 113.87 34. A(H 8,C 6,H 9) 107.67 0.000192 0.01 107.69 35. A(H 7,C 6,H 9) 107.47 0.000304 -0.05 107.42 36. A(C 1,C 6,H 9) 110.44 -0.003581 0.57 111.01 37. A(H 7,C 6,H 8) 109.08 0.000155 -0.19 108.90 38. A(C 1,C 6,H 8) 111.24 0.000982 -0.12 111.12 39. A(C 1,C 6,H 7) 110.80 0.001903 -0.23 110.58 40. A(C 1,C 10,C 19) 119.25 -0.000137 -0.16 119.09 41. A(C 11,C 10,C 19) 119.70 0.000691 -0.24 119.46 42. A(C 1,C 10,C 11) 121.06 -0.000554 0.40 121.45 43. A(H 12,C 11,C 13) 119.07 -0.000391 0.01 119.08 44. A(C 10,C 11,C 13) 120.12 -0.000188 0.09 120.22 45. A(C 10,C 11,H 12) 120.81 0.000579 -0.11 120.70 46. A(H 14,C 13,C 15) 120.03 0.000194 -0.04 119.99 47. A(C 11,C 13,C 15) 120.12 -0.000526 0.08 120.21 48. A(C 11,C 13,H 14) 119.85 0.000333 -0.05 119.80 49. A(H 16,C 15,C 17) 120.15 -0.000323 0.06 120.21 50. A(C 13,C 15,C 17) 119.80 0.000823 -0.14 119.65 51. A(C 13,C 15,H 16) 120.05 -0.000500 0.09 120.14 52. A(C 15,C 17,H 18) 120.02 -0.000253 0.03 120.06 53. A(H 18,C 17,C 19) 119.97 0.000325 -0.06 119.91 54. A(C 15,C 17,C 19) 120.00 -0.000072 0.03 120.03 55. A(C 17,C 19,H 20) 119.58 0.000453 -0.10 119.48 56. A(C 10,C 19,H 20) 120.16 0.000275 -0.07 120.08 57. A(C 10,C 19,C 17) 120.26 -0.000728 0.17 120.44 58. D(H 5,C 2,C 1,C 6) -61.05 -0.001190 0.29 -60.76 59. D(H 3,C 2,C 1,H 0) -58.18 -0.000902 0.12 -58.06 60. D(H 4,C 2,C 1,C 6) 60.06 0.000930 -0.02 60.03 61. D(H 3,C 2,C 1,C 10) 59.34 0.000628 -0.20 59.14 62. D(H 4,C 2,C 1,C 10) -61.17 0.001846 -0.36 -61.53 63. D(H 3,C 2,C 1,C 6) -179.44 -0.000289 0.14 -179.30 64. D(H 4,C 2,C 1,H 0) -178.68 0.000317 -0.04 -178.72 65. D(H 5,C 2,C 1,C 10) 177.72 -0.000273 -0.05 177.68 66. D(H 5,C 2,C 1,H 0) 60.21 -0.001803 0.27 60.48 67. D(H 8,C 6,C 1,C 2) -60.51 0.000152 -0.18 -60.68 68. D(H 8,C 6,C 1,H 0) 175.81 0.000510 0.17 175.98 69. D(H 7,C 6,C 1,C 10) -176.09 -0.002444 0.36 -175.73 70. D(H 7,C 6,C 1,C 2) 61.02 0.002333 -0.65 60.37 71. D(H 8,C 6,C 1,C 10) 62.39 -0.004624 0.83 63.22 72. D(H 7,C 6,C 1,H 0) -62.66 0.002690 -0.30 -62.96 73. D(H 9,C 6,C 1,C 10) -57.11 -0.003147 0.52 -56.60 74. D(H 9,C 6,C 1,C 2) 179.99 0.001629 -0.49 179.50 75. D(H 9,C 6,C 1,H 0) 56.31 0.001987 -0.14 56.17 76. D(C 19,C 10,C 1,C 6) 57.71 -0.000667 0.47 58.18 77. D(C 19,C 10,C 1,C 2) -176.82 0.000363 0.09 -176.73 78. D(C 19,C 10,C 1,H 0) -56.18 -0.001327 0.18 -56.00 79. D(C 11,C 10,C 1,C 6) -122.62 -0.000617 0.45 -122.17 80. D(C 11,C 10,C 1,C 2) 2.84 0.000414 0.07 2.92 81. D(C 11,C 10,C 1,H 0) 123.49 -0.001276 0.16 123.65 82. D(C 13,C 11,C 10,C 19) -0.16 0.000185 -0.07 -0.24 83. D(C 13,C 11,C 10,C 1) -179.83 0.000137 -0.05 -179.89 84. D(H 12,C 11,C 10,C 19) 179.86 0.000072 -0.03 179.83 85. D(H 12,C 11,C 10,C 1) 0.19 0.000025 -0.01 0.18 86. D(C 15,C 13,C 11,C 10) 0.11 -0.000187 0.07 0.18 87. D(H 14,C 13,C 11,H 12) 0.02 -0.000002 -0.00 0.02 88. D(H 14,C 13,C 11,C 10) -179.95 -0.000112 0.04 -179.91 89. D(C 15,C 13,C 11,H 12) -179.91 -0.000076 0.02 -179.89 90. D(C 17,C 15,C 13,H 14) -179.94 -0.000016 0.01 -179.93 91. D(C 17,C 15,C 13,C 11) -0.01 0.000059 -0.01 -0.02 92. D(H 16,C 15,C 13,H 14) -0.02 0.000055 -0.02 -0.04 93. D(H 16,C 15,C 13,C 11) 179.91 0.000130 -0.04 179.87 94. D(C 19,C 17,C 15,H 16) -179.96 -0.000004 -0.00 -179.97 95. D(C 19,C 17,C 15,C 13) -0.04 0.000067 -0.03 -0.07 96. D(H 18,C 17,C 15,H 16) -0.04 0.000015 -0.01 -0.05 97. D(H 18,C 17,C 15,C 13) 179.88 0.000086 -0.04 179.84 98. D(H 20,C 19,C 17,H 18) -0.14 0.000043 -0.02 -0.16 99. D(C 10,C 19,C 17,H 18) -179.93 -0.000086 0.03 -179.90 100. D(C 10,C 19,C 17,C 15) -0.01 -0.000067 0.02 0.01 101. D(H 20,C 19,C 10,C 11) -179.68 -0.000190 0.08 -179.60 102. D(H 20,C 19,C 10,C 1) -0.01 -0.000145 0.06 0.06 103. D(H 20,C 19,C 17,C 15) 179.79 0.000062 -0.03 179.76 104. D(C 17,C 19,C 10,C 11) 0.11 -0.000060 0.03 0.14 105. D(C 17,C 19,C 10,C 1) 179.78 -0.000014 0.01 179.80 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.393166 -0.746677 -0.153270 C -0.178969 0.234262 -0.596989 C 0.967438 0.804830 -0.032451 H 0.898111 0.930695 1.055078 H 1.210224 1.798396 -0.429250 H 1.865672 0.191165 -0.183400 C -0.084073 0.040412 -2.106004 H 0.749256 -0.624080 -2.357023 H 0.058624 0.996736 -2.618216 H -0.994701 -0.414140 -2.500105 C -1.481817 1.120370 -0.310055 C -1.400829 2.327138 0.364252 H -0.447157 2.702728 0.712628 C -2.548258 3.074031 0.601344 H -2.476907 4.018545 1.128661 C -3.780640 2.614508 0.168008 H -4.675338 3.197120 0.355451 C -3.864048 1.404748 -0.504517 H -4.825931 1.037590 -0.844431 C -2.717351 0.662060 -0.741723 H -2.793392 -0.284239 -1.264798 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.742976 -1.411014 -0.289638 1 C 6.0000 0 12.011 -0.338203 0.442690 -1.128145 2 C 6.0000 0 12.011 1.828192 1.520908 -0.061324 3 H 1.0000 0 1.008 1.697184 1.758759 1.993808 4 H 1.0000 0 1.008 2.286992 3.398476 -0.811164 5 H 1.0000 0 1.008 3.525610 0.361250 -0.346577 6 C 6.0000 0 12.011 -0.158874 0.076367 -3.979771 7 H 1.0000 0 1.008 1.415890 -1.179340 -4.454128 8 H 1.0000 0 1.008 0.110783 1.883558 -4.947711 9 H 1.0000 0 1.008 -1.879712 -0.782611 -4.724514 10 C 6.0000 0 12.011 -2.800229 2.117192 -0.585919 11 C 6.0000 0 12.011 -2.647183 4.397654 0.688336 12 H 1.0000 0 1.008 -0.845004 5.107416 1.346672 13 C 6.0000 0 12.011 -4.815509 5.809077 1.136376 14 H 1.0000 0 1.008 -4.680675 7.593950 2.132861 15 C 6.0000 0 12.011 -7.144375 4.940705 0.317489 16 H 1.0000 0 1.008 -8.835108 6.041682 0.671705 17 C 6.0000 0 12.011 -7.301992 2.654589 -0.953400 18 H 1.0000 0 1.008 -9.119688 1.960761 -1.595744 19 C 6.0000 0 12.011 -5.135049 1.251113 -1.401654 20 H 1.0000 0 1.008 -5.278747 -0.537135 -2.390122 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.097728107260 0.00000000 0.00000000 C 2 1 0 1.399464119912 111.16857497 0.00000000 H 3 2 1 1.096980976563 113.26151642 301.93347650 H 3 2 1 1.097072044957 113.86746576 181.27224003 H 3 2 1 1.098269286442 112.75073785 60.47344626 C 2 1 3 1.524372275367 107.37674106 124.80905820 H 7 2 1 1.094986910622 110.57801708 297.03356802 H 7 2 1 1.094202787740 111.12316121 175.97936161 H 7 2 1 1.091410091892 111.00668407 56.16477215 C 2 1 3 1.601540242303 105.26384899 238.97967045 C 11 2 1 1.384752142703 121.45545047 123.64462981 H 12 11 2 1.082554659919 120.70262977 0.18109916 C 12 11 2 1.389479963794 120.21441924 180.11478165 H 14 12 11 1.084094514897 119.79992643 180.08725248 C 14 12 11 1.384813801607 120.20756625 0.17814217 H 16 14 12 1.083999484381 120.13632583 179.86977871 C 16 14 12 1.386638707215 119.65653342 0.00000000 H 18 16 14 1.084235038596 120.05637475 179.84347148 C 18 16 14 1.386638117770 120.03355304 359.92525287 H 20 18 16 1.083915453074 119.48130285 179.75830273 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.074405492229 0.00000000 0.00000000 C 2 1 0 2.644603920883 111.16857497 0.00000000 H 3 2 1 2.072993619825 113.26151642 301.93347650 H 3 2 1 2.073165714150 113.86746576 181.27224003 H 3 2 1 2.075428172673 112.75073785 60.47344626 C 2 1 3 2.880646126586 107.37674106 124.80905820 H 7 2 1 2.069225381303 110.57801708 297.03356802 H 7 2 1 2.067743603802 111.12316121 175.97936161 H 7 2 1 2.062466173474 111.00668407 56.16477215 C 2 1 3 3.026472450406 105.26384899 238.97967045 C 11 2 1 2.616802313069 121.45545047 123.64462981 H 12 11 2 2.045731832247 120.70262977 0.18109916 C 12 11 2 2.625736600141 120.21441924 180.11478165 H 14 12 11 2.048641736442 119.79992643 180.08725248 C 14 12 11 2.616918831512 120.20756625 0.17814217 H 16 14 12 2.048462154792 120.13632583 179.86977871 C 16 14 12 2.620367403332 119.65653342 0.00000000 H 18 16 14 2.048907287748 120.05637475 179.84347148 C 18 16 14 2.620366289441 120.03355304 359.92525287 H 20 18 16 2.048303358635 119.48130285 179.75830273 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.798e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.012 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22257 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22257 Total number of batches ... 357 Average number of points per batch ... 62 Average number of grid points per atom ... 1060 Average number of shells per batch ... 103.57 (70.45%) Average number of basis functions per batch ... 251.70 (71.71%) Average number of large shells per batch ... 81.96 (79.14%) Average number of large basis fcns per batch ... 197.04 (78.29%) Maximum spatial batch extension ... 16.35, 17.00, 15.44 au Average spatial batch extension ... 0.39, 0.38, 0.38 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8300 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8300 Total number of batches ... 138 Average number of points per batch ... 60 Average number of grid points per atom ... 395 Average number of shells per batch ... 106.95 (72.75%) Average number of basis functions per batch ... 260.84 (74.31%) Average number of large shells per batch ... 86.37 (80.76%) Average number of large basis fcns per batch ... 208.58 (79.96%) Maximum spatial batch extension ... 10.34, 13.65, 14.58 au Average spatial batch extension ... 0.42, 0.52, 0.58 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10605 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10605 Total number of batches ... 173 Average number of points per batch ... 61 Average number of grid points per atom ... 505 Average number of shells per batch ... 106.96 (72.76%) Average number of basis functions per batch ... 260.52 (74.22%) Average number of large shells per batch ... 86.30 (80.69%) Average number of large basis fcns per batch ... 208.91 (80.19%) Maximum spatial batch extension ... 11.31, 14.91, 15.51 au Average spatial batch extension ... 0.41, 0.48, 0.53 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19386 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19386 Total number of batches ... 314 Average number of points per batch ... 61 Average number of grid points per atom ... 923 Average number of shells per batch ... 106.02 (72.13%) Average number of basis functions per batch ... 259.24 (73.86%) Average number of large shells per batch ... 85.00 (80.17%) Average number of large basis fcns per batch ... 205.15 (79.13%) Maximum spatial batch extension ... 17.28, 13.98, 13.52 au Average spatial batch extension ... 0.39, 0.34, 0.36 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.332 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 656 GEPOL Volume ... 1144.3174 GEPOL Surface-area ... 625.4395 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 -349.4866667741 0.000000000000 0.00599343 0.00010956 0.0091550 0.013966809 1 -349.4879083835 -0.001241609362 0.00343553 0.00005790 0.0081581 0.012472231 2 -349.4896499126 -0.001741529111 0.00566704 0.00009133 0.0066536 0.010134381 3 -349.4917444049 -0.002094492261 0.00883704 0.00013931 0.0041885 0.006186086 *** 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 -349.49296339 -0.0012189832 0.000303 0.000303 0.000794 0.000018 *** Restarting incremental Fock matrix formation *** 5 -349.49296569 -0.0000023011 0.000069 0.000205 0.002691 0.000042 6 -349.49296574 -0.0000000547 0.000100 0.000166 0.000819 0.000013 7 -349.49296591 -0.0000001639 0.000047 0.000057 0.000201 0.000003 8 -349.49296591 0.0000000011 0.000027 0.000040 0.000158 0.000003 9 -349.49296592 -0.0000000144 0.000012 0.000013 0.000179 0.000003 **** Energy 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) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86575 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86575 Total number of batches ... 1362 Average number of points per batch ... 63 Average number of grid points per atom ... 4123 Average number of shells per batch ... 98.70 (67.15%) Average number of basis functions per batch ... 239.34 (68.19%) Average number of large shells per batch ... 77.13 (78.15%) Average number of large basis fcns per batch ... 183.97 (76.86%) Maximum spatial batch extension ... 14.70, 19.65, 17.51 au Average spatial batch extension ... 0.23, 0.24, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000358191 Integrated number of electrons ... 66.000188416 Previous integrated no of electrons ... 65.994737059 Old exchange energy = -5.920560393 Eh New exchange energy = -5.920555939 Eh Exchange energy change after final integration = 0.000004454 Eh Total energy after final integration = -349.493319663 Eh Final COS-X integration done in = 4.502 sec Total Energy : -349.49331966 Eh -9510.19672 eV Last Energy change ... -4.6994e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8858e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.493319662840 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : -0.000253342 -0.000853458 -0.000336961 2 C : 0.090779476 0.005758654 0.028121153 3 C : -0.071310659 -0.027481033 -0.036055112 4 H : 0.000958406 0.000455567 0.001384455 5 H : 0.001090611 0.001935204 0.001539465 6 H : 0.002326033 -0.000354025 0.002462898 7 C : -0.001054140 0.003475179 0.000421253 8 H : 0.000070832 -0.001712487 0.000113338 9 H : -0.001555828 0.000998538 -0.000932952 10 H : -0.001782935 -0.000325129 0.000538354 11 C : -0.029012868 0.022515713 0.004469349 12 C : 0.004368683 -0.002578256 -0.000297074 13 H : 0.000428232 0.000167047 0.000042328 14 C : 0.000222155 0.000590093 0.000593048 15 H : -0.000071315 -0.000108790 -0.000009554 16 C : -0.000114139 -0.001045924 -0.000471623 17 H : 0.000103993 0.000066919 -0.000020460 18 C : -0.001090827 0.001190807 0.000480147 19 H : 0.000031267 0.000248988 0.000064698 20 C : 0.004786582 -0.002778246 -0.001739751 21 H : 0.000081882 0.000228441 -0.000406580 Difference to translation invariance: : -0.0009978988 0.0003938006 -0.0000395834 Norm of the cartesian gradient ... 0.1329883733 RMS gradient ... 0.0167549601 MAX gradient ... 0.0907794762 ------- TIMINGS ------- Total SCF gradient time ... 9.137 sec One electron gradient .... 0.094 sec ( 1.0%) Prescreening matrices .... 0.139 sec ( 1.5%) RI-J Coulomb gradient .... 0.874 sec ( 9.6%) COSX gradient .... 4.579 sec ( 50.1%) XC gradient .... 2.565 sec ( 28.1%) CPCM gradient .... 0.481 sec ( 5.3%) A-Matrix (El+Nuc) .... 0.014 sec ( 0.2%) Potential .... 0.467 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.493319663 Eh Current gradient norm .... 0.132988373 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 .... 0.956269155 Lowest eigenvalues of augmented Hessian: -0.018178385 0.002474191 0.009636476 0.015143256 0.024008386 Length of the computed step .... 0.305863806 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.018178 iter: 1 x= -0.019368 g= 2.985872 f(x)= 0.003553 iter: 2 x= -0.019453 g= 2.624092 f(x)= 0.000223 iter: 3 x= -0.019454 g= 2.601108 f(x)= 0.000001 iter: 4 x= -0.019454 g= 2.601007 f(x)= 0.000000 iter: 5 x= -0.019454 g= 2.601007 f(x)= -0.000000 The output lambda is .... -0.019454 (5 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.0691119668 RMS(Int)= 0.0292147362 Iter 1: RMS(Cart)= 0.0020288241 RMS(Int)= 0.0012974809 Iter 2: RMS(Cart)= 0.0001421471 RMS(Int)= 0.0000784469 Iter 3: RMS(Cart)= 0.0000049111 RMS(Int)= 0.0000037531 Iter 4: RMS(Cart)= 0.0000003209 RMS(Int)= 0.0000001918 Iter 5: RMS(Cart)= 0.0000000194 RMS(Int)= 0.0000000132 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0312127945 0.0000050000 NO RMS gradient 0.0081696440 0.0001000000 NO MAX gradient 0.0774072222 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.2016495572 0.0040000000 NO ........................................................ Max(Bonds) 0.1067 Max(Angles) 2.29 Max(Dihed) 4.21 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0977 0.000682 -0.0021 1.0956 2. B(C 2,C 1) 1.3995 -0.077407 0.0728 1.4722 3. B(H 3,C 2) 1.0970 0.001382 -0.0045 1.0925 4. B(H 4,C 2) 1.0971 0.001432 -0.0049 1.0922 5. B(H 5,C 2) 1.0983 0.001800 -0.0056 1.0927 6. B(C 6,C 1) 1.5244 -0.000742 0.0011 1.5255 7. B(H 7,C 6) 1.0950 0.001123 -0.0021 1.0929 8. B(H 8,C 6) 1.0942 0.001098 -0.0020 1.0922 9. B(H 9,C 6) 1.0914 0.001374 -0.0032 1.0882 10. B(C 10,C 1) 1.6015 0.026668 -0.1067 1.4948 11. B(C 11,C 10) 1.3848 -0.002671 0.0043 1.3891 12. B(H 12,C 11) 1.0826 0.000473 -0.0017 1.0808 13. B(C 13,C 11) 1.3895 -0.000064 -0.0000 1.3894 14. B(H 14,C 13) 1.0841 -0.000128 0.0003 1.0844 15. B(C 15,C 13) 1.3848 0.001140 -0.0027 1.3821 16. B(H 16,C 15) 1.0840 -0.000102 0.0002 1.0842 17. B(C 17,C 15) 1.3866 0.000200 -0.0009 1.3858 18. B(H 18,C 17) 1.0842 -0.000157 0.0003 1.0846 19. B(C 19,C 17) 1.3866 0.001143 -0.0024 1.3842 20. B(C 19,C 10) 1.3867 -0.003330 0.0053 1.3920 21. B(H 20,C 19) 1.0839 0.000015 -0.0002 1.0838 22. A(C 2,C 1,C 10) 111.63 -0.005774 2.00 113.63 23. A(H 0,C 1,C 10) 105.26 0.003292 -0.73 104.54 24. A(C 2,C 1,C 6) 113.59 0.006649 -2.29 111.30 25. A(H 0,C 1,C 2) 111.17 0.000454 -1.02 110.15 26. A(C 6,C 1,C 10) 107.36 -0.002879 0.97 108.33 27. A(H 0,C 1,C 6) 107.38 -0.001959 1.14 108.51 28. A(H 3,C 2,H 5) 104.60 -0.002237 0.84 105.44 29. A(H 4,C 2,H 5) 105.98 -0.001460 0.64 106.62 30. A(H 3,C 2,H 4) 105.58 -0.001806 0.73 106.31 31. A(C 1,C 2,H 5) 112.75 0.002671 -0.90 111.86 32. A(C 1,C 2,H 3) 113.26 0.000030 -0.29 112.97 33. A(C 1,C 2,H 4) 113.87 0.002145 -0.78 113.09 34. A(H 8,C 6,H 9) 107.68 -0.000072 0.13 107.82 35. A(H 7,C 6,H 9) 107.43 0.000522 -0.02 107.41 36. A(C 1,C 6,H 9) 111.01 -0.002183 0.74 111.75 37. A(H 7,C 6,H 8) 108.89 0.000740 -0.55 108.35 38. A(C 1,C 6,H 8) 111.12 0.001011 -0.34 110.79 39. A(C 1,C 6,H 7) 110.58 0.000008 0.03 110.61 40. A(C 1,C 10,C 19) 119.09 -0.000587 -0.12 118.97 41. A(C 11,C 10,C 19) 119.45 0.004965 -1.26 118.19 42. A(C 1,C 10,C 11) 121.46 -0.004378 1.38 122.84 43. A(H 12,C 11,C 13) 119.08 0.001109 -0.32 118.76 44. A(C 10,C 11,C 13) 120.21 -0.002082 0.59 120.80 45. A(C 10,C 11,H 12) 120.70 0.000973 -0.27 120.43 46. A(H 14,C 13,C 15) 119.99 0.000333 -0.07 119.92 47. A(C 11,C 13,C 15) 120.21 -0.000739 0.16 120.37 48. A(C 11,C 13,H 14) 119.80 0.000407 -0.09 119.71 49. A(H 16,C 15,C 17) 120.21 -0.000350 0.12 120.33 50. A(C 13,C 15,C 17) 119.66 0.000852 -0.29 119.36 51. A(C 13,C 15,H 16) 120.14 -0.000502 0.17 120.30 52. A(C 15,C 17,H 18) 120.06 0.000075 -0.00 120.05 53. A(H 18,C 17,C 19) 119.91 0.000382 -0.10 119.81 54. A(C 15,C 17,C 19) 120.03 -0.000457 0.10 120.13 55. A(C 17,C 19,H 20) 119.48 0.001355 -0.38 119.10 56. A(C 10,C 19,H 20) 120.08 0.001184 -0.33 119.76 57. A(C 10,C 19,C 17) 120.43 -0.002538 0.71 121.14 58. D(H 5,C 2,C 1,C 6) -60.76 -0.002930 0.94 -59.82 59. D(H 3,C 2,C 1,H 0) -58.07 0.000592 -0.21 -58.28 60. D(H 4,C 2,C 1,C 6) 60.04 -0.001211 0.50 60.54 61. D(H 3,C 2,C 1,C 10) 59.14 0.001313 -0.48 58.67 62. D(H 4,C 2,C 1,C 10) -61.52 0.002062 -0.66 -62.18 63. D(H 3,C 2,C 1,C 6) -179.30 -0.001960 0.69 -178.62 64. D(H 4,C 2,C 1,H 0) -178.73 0.001341 -0.39 -179.12 65. D(H 5,C 2,C 1,C 10) 177.68 0.000343 -0.22 177.46 66. D(H 5,C 2,C 1,H 0) 60.47 -0.000378 0.04 60.51 67. D(H 8,C 6,C 1,C 2) -60.69 0.002022 -0.88 -61.56 68. D(H 8,C 6,C 1,H 0) 175.98 -0.001530 1.08 177.06 69. D(H 7,C 6,C 1,C 10) -175.72 -0.001417 -0.03 -175.75 70. D(H 7,C 6,C 1,C 2) 60.37 0.003641 -1.79 58.58 71. D(H 8,C 6,C 1,C 10) 63.22 -0.003035 0.88 64.10 72. D(H 7,C 6,C 1,H 0) -62.97 0.000089 0.17 -62.79 73. D(H 9,C 6,C 1,C 10) -56.59 -0.002164 0.44 -56.15 74. D(H 9,C 6,C 1,C 2) 179.50 0.002893 -1.31 178.19 75. D(H 9,C 6,C 1,H 0) 56.16 -0.000659 0.65 56.81 76. D(C 19,C 10,C 1,C 6) 58.18 -0.002500 4.21 62.39 77. D(C 19,C 10,C 1,C 2) -176.72 0.000052 3.31 -173.41 78. D(C 19,C 10,C 1,H 0) -56.00 -0.000541 2.76 -53.24 79. D(C 11,C 10,C 1,C 6) -122.17 -0.002304 3.73 -118.44 80. D(C 11,C 10,C 1,C 2) 2.92 0.000248 2.83 5.75 81. D(C 11,C 10,C 1,H 0) 123.64 -0.000344 2.28 125.92 82. D(C 13,C 11,C 10,C 19) -0.24 0.000244 -0.47 -0.71 83. D(C 13,C 11,C 10,C 1) -179.89 0.000066 0.01 -179.87 84. D(H 12,C 11,C 10,C 19) 179.83 0.000126 -0.28 179.54 85. D(H 12,C 11,C 10,C 1) 0.18 -0.000052 0.20 0.38 86. D(C 15,C 13,C 11,C 10) 0.18 -0.000194 0.30 0.48 87. D(H 14,C 13,C 11,H 12) 0.02 -0.000003 0.01 0.03 88. D(H 14,C 13,C 11,C 10) -179.91 -0.000119 0.19 -179.73 89. D(C 15,C 13,C 11,H 12) -179.89 -0.000078 0.12 -179.77 90. D(C 17,C 15,C 13,H 14) -179.93 -0.000070 0.16 -179.77 91. D(C 17,C 15,C 13,C 11) -0.02 0.000005 0.05 0.03 92. D(H 16,C 15,C 13,H 14) -0.04 0.000046 -0.06 -0.10 93. D(H 16,C 15,C 13,C 11) 179.87 0.000121 -0.17 179.70 94. D(C 19,C 17,C 15,H 16) -179.97 -0.000002 0.00 -179.96 95. D(C 19,C 17,C 15,C 13) -0.07 0.000114 -0.21 -0.29 96. D(H 18,C 17,C 15,H 16) -0.05 0.000037 -0.08 -0.12 97. D(H 18,C 17,C 15,C 13) 179.84 0.000152 -0.29 179.55 98. D(H 20,C 19,C 17,H 18) -0.16 0.000134 -0.28 -0.44 99. D(C 10,C 19,C 17,H 18) -179.90 -0.000088 0.12 -179.79 100. D(C 10,C 19,C 17,C 15) 0.01 -0.000049 0.04 0.05 101. D(H 20,C 19,C 10,C 11) -179.60 -0.000348 0.70 -178.90 102. D(H 20,C 19,C 10,C 1) 0.06 -0.000189 0.24 0.30 103. D(H 20,C 19,C 17,C 15) 179.76 0.000173 -0.36 179.40 104. D(C 17,C 19,C 10,C 11) 0.14 -0.000125 0.30 0.44 105. D(C 17,C 19,C 10,C 1) 179.80 0.000035 -0.16 179.64 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.489933 -0.715895 -0.161680 C -0.248861 0.260646 -0.596016 C 0.987398 0.790914 0.002283 H 0.924490 0.896939 1.087790 H 1.264240 1.773289 -0.386511 H 1.840786 0.132351 -0.176720 C -0.107073 0.097282 -2.106124 H 0.721785 -0.574058 -2.344218 H 0.082980 1.060799 -2.583997 H -1.005703 -0.324144 -2.552229 C -1.455032 1.100716 -0.324068 C -1.387821 2.328039 0.322952 H -0.436539 2.722697 0.650874 C -2.537069 3.073220 0.556417 H -2.463568 4.031245 1.059131 C -3.771477 2.598052 0.155436 H -4.668129 3.178220 0.342479 C -3.852700 1.370150 -0.481734 H -4.816386 0.983239 -0.794601 C -2.705398 0.632569 -0.717765 H -2.789239 -0.330070 -1.208509 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.925839 -1.352846 -0.305531 1 C 6.0000 0 12.011 -0.470279 0.492549 -1.126308 2 C 6.0000 0 12.011 1.865912 1.494611 0.004315 3 H 1.0000 0 1.008 1.747033 1.694969 2.055625 4 H 1.0000 0 1.008 2.389067 3.351030 -0.730401 5 H 1.0000 0 1.008 3.478581 0.250106 -0.333952 6 C 6.0000 0 12.011 -0.202339 0.183836 -3.979997 7 H 1.0000 0 1.008 1.363977 -1.084812 -4.429930 8 H 1.0000 0 1.008 0.156809 2.004619 -4.883047 9 H 1.0000 0 1.008 -1.900504 -0.612544 -4.823015 10 C 6.0000 0 12.011 -2.749611 2.080053 -0.612399 11 C 6.0000 0 12.011 -2.622601 4.399357 0.610291 12 H 1.0000 0 1.008 -0.824940 5.145151 1.229974 13 C 6.0000 0 12.011 -4.794366 5.807544 1.051476 14 H 1.0000 0 1.008 -4.655468 7.617949 2.001468 15 C 6.0000 0 12.011 -7.127059 4.909607 0.293731 16 H 1.0000 0 1.008 -8.821486 6.005966 0.647191 17 C 6.0000 0 12.011 -7.280548 2.589209 -0.910346 18 H 1.0000 0 1.008 -9.101651 1.858052 -1.501578 19 C 6.0000 0 12.011 -5.112461 1.195383 -1.356379 20 H 1.0000 0 1.008 -5.270898 -0.623741 -2.283751 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.095625875277 0.00000000 0.00000000 C 2 1 0 1.472237577766 110.16288196 0.00000000 H 3 2 1 1.092484892217 112.97906797 301.73917916 H 3 2 1 1.092182634995 113.08819672 180.90374731 H 3 2 1 1.092711612166 111.84850720 60.52768208 C 2 1 3 1.525521578738 108.50727238 122.03807865 H 7 2 1 1.092882818097 110.60534917 297.21878181 H 7 2 1 1.092175674743 110.78260323 177.07238639 H 7 2 1 1.088184712083 111.74832480 56.82352666 C 2 1 3 1.494831892580 104.55082910 237.52852134 C 11 2 1 1.389054900161 122.83683848 125.93565283 H 12 11 2 1.080843994769 120.43300741 0.38085808 C 12 11 2 1.389450067232 120.80475457 180.12947493 H 14 12 11 1.084406145694 119.71203009 180.27631897 C 14 12 11 1.382148059598 120.37026060 0.48058478 H 16 14 12 1.084234943428 120.30377139 179.70113481 C 16 14 12 1.385758233205 119.36483561 0.02647954 H 18 16 14 1.084562850657 120.05465037 179.55075410 C 18 16 14 1.384210419289 120.13082483 359.71111544 H 20 18 16 1.083758953311 119.10381594 179.39726296 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.070432849512 0.00000000 0.00000000 C 2 1 0 2.782125826045 110.16288196 0.00000000 H 3 2 1 2.064497251738 112.97906797 301.73917916 H 3 2 1 2.063926068365 113.08819672 180.90374731 H 3 2 1 2.064925690350 111.84850720 60.52768208 C 2 1 3 2.882817995203 108.50727238 122.03807865 H 7 2 1 2.065249222672 110.60534917 297.21878181 H 7 2 1 2.063912915394 110.78260323 177.07238639 H 7 2 1 2.056371088957 111.74832480 56.82352666 C 2 1 3 2.824822893227 104.55082910 237.52852134 C 11 2 1 2.624933346286 122.83683848 125.93565283 H 12 11 2 2.042499143608 120.43300741 0.38085808 C 12 11 2 2.625680103826 120.80475457 180.12947493 H 14 12 11 2.049230633304 119.71203009 180.27631897 C 14 12 11 2.611881309170 120.37026060 0.48058478 H 16 14 12 2.048907107906 120.30377139 179.70113481 C 16 14 12 2.618703548584 119.36483561 0.02647954 H 18 16 14 2.049526762766 120.05465037 179.55075410 C 18 16 14 2.615778604177 120.13082483 359.71111544 H 20 18 16 2.048007616944 119.10381594 179.39726296 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.692e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.032 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22248 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22248 Total number of batches ... 360 Average number of points per batch ... 61 Average number of grid points per atom ... 1059 Average number of shells per batch ... 105.52 (71.78%) Average number of basis functions per batch ... 257.39 (73.33%) Average number of large shells per batch ... 84.78 (80.35%) Average number of large basis fcns per batch ... 204.70 (79.53%) Maximum spatial batch extension ... 14.41, 14.25, 13.96 au Average spatial batch extension ... 0.32, 0.31, 0.32 au Time for grid setup = 0.095 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) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8299 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8299 Total number of batches ... 138 Average number of points per batch ... 60 Average number of grid points per atom ... 395 Average number of shells per batch ... 108.11 (73.54%) Average number of basis functions per batch ... 265.05 (75.51%) Average number of large shells per batch ... 87.53 (80.96%) Average number of large basis fcns per batch ... 211.95 (79.96%) Maximum spatial batch extension ... 10.34, 13.92, 14.49 au Average spatial batch extension ... 0.43, 0.48, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10595 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10595 Total number of batches ... 173 Average number of points per batch ... 61 Average number of grid points per atom ... 505 Average number of shells per batch ... 107.61 (73.20%) Average number of basis functions per batch ... 264.13 (75.25%) Average number of large shells per batch ... 86.78 (80.65%) Average number of large basis fcns per batch ... 210.96 (79.87%) Maximum spatial batch extension ... 12.93, 14.91, 16.62 au Average spatial batch extension ... 0.40, 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19368 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19368 Total number of batches ... 312 Average number of points per batch ... 62 Average number of grid points per atom ... 922 Average number of shells per batch ... 107.10 (72.86%) Average number of basis functions per batch ... 262.10 (74.67%) Average number of large shells per batch ... 86.10 (80.39%) Average number of large basis fcns per batch ... 208.60 (79.59%) Maximum spatial batch extension ... 13.73, 14.09, 13.76 au Average spatial batch extension ... 0.36, 0.33, 0.33 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.347 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 654 GEPOL Volume ... 1141.5783 GEPOL Surface-area ... 623.3700 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 -349.4947906939 0.000000000000 0.00582070 0.00013373 0.0101525 0.014553799 1 -349.4962909811 -0.001500287186 0.00205573 0.00005725 0.0089624 0.013034713 2 -349.4984818338 -0.002190852676 0.00346415 0.00009044 0.0074555 0.010584131 3 -349.5011185770 -0.002636743249 0.00571262 0.00013064 0.0048062 0.006439603 4 -349.5026445819 -0.001526004871 0.00064764 0.00001529 0.0003404 0.000297070 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 5 -349.50264686 -0.0000022732 0.000058 0.000058 0.002034 0.000035 *** Restarting incremental Fock matrix formation *** 6 -349.50264709 -0.0000002370 0.000064 0.000066 0.001157 0.000021 7 -349.50264709 -0.0000000023 0.000037 0.000048 0.000340 0.000006 8 -349.50264714 -0.0000000413 0.000018 0.000019 0.000179 0.000003 9 -349.50264714 -0.0000000045 0.000007 0.000013 0.000097 0.000002 ***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) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86521 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86521 Total number of batches ... 1360 Average number of points per batch ... 63 Average number of grid points per atom ... 4120 Average number of shells per batch ... 99.68 (67.81%) Average number of basis functions per batch ... 242.52 (69.09%) Average number of large shells per batch ... 78.37 (78.62%) Average number of large basis fcns per batch ... 187.80 (77.43%) Maximum spatial batch extension ... 14.02, 15.50, 17.44 au Average spatial batch extension ... 0.23, 0.23, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000482764 Integrated number of electrons ... 66.000135830 Previous integrated no of electrons ... 65.993789184 Old exchange energy = -5.922453198 Eh New exchange energy = -5.922454116 Eh Exchange energy change after final integration = -0.000000918 Eh Total energy after final integration = -349.503130821 Eh Final COS-X integration done in = 4.481 sec Total Energy : -349.50313082 Eh -9510.46369 eV Last Energy change ... 1.8844e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8858e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 38 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.503130820722 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : -0.004384786 0.002580091 0.001068433 2 C : 0.016991766 0.004193725 0.013754621 3 C : -0.025887205 -0.004151160 -0.014731976 4 H : 0.002053182 0.000207612 -0.000581074 5 H : 0.001188726 -0.000006777 0.002298231 6 H : 0.001027509 0.000997051 0.002681869 7 C : -0.004074729 0.005192136 0.000558964 8 H : -0.000654294 -0.000693719 0.000281411 9 H : -0.000928787 -0.000395897 -0.000589177 10 H : 0.000522761 0.000167027 0.000295477 11 C : 0.005698173 -0.004183904 -0.004534678 12 C : 0.004429254 -0.001976885 0.000857890 13 H : -0.000721411 -0.000019329 -0.000315763 14 C : -0.001068870 -0.000214086 -0.000092746 15 H : -0.000250213 0.000135125 0.000005798 16 C : 0.001115696 -0.001250748 -0.000496916 17 H : -0.000070511 0.000143389 0.000046593 18 C : -0.000245851 0.001649058 0.001025096 19 H : -0.000168485 0.000195461 0.000042470 20 C : 0.004661945 -0.002647911 -0.002025952 21 H : -0.000259903 0.000543340 -0.000042909 Difference to translation invariance: : -0.0010260359 0.0004636001 -0.0004943379 Norm of the cartesian gradient ... 0.0403853804 RMS gradient ... 0.0050880797 MAX gradient ... 0.0258872045 ------- TIMINGS ------- Total SCF gradient time ... 9.153 sec One electron gradient .... 0.096 sec ( 1.0%) Prescreening matrices .... 0.141 sec ( 1.5%) RI-J Coulomb gradient .... 0.877 sec ( 9.6%) COSX gradient .... 4.549 sec ( 49.7%) XC gradient .... 2.586 sec ( 28.3%) CPCM gradient .... 0.478 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.014 sec ( 0.2%) Potential .... 0.464 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.503130821 Eh Current gradient norm .... 0.040385380 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 .... 0.937433959 Lowest eigenvalues of augmented Hessian: -0.004703697 0.002879705 0.009636356 0.015144170 0.024006143 Length of the computed step .... 0.371400181 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.004704 iter: 1 x= -0.006044 g= 35.754397 f(x)= 0.047938 iter: 2 x= -0.006579 g= 20.881073 f(x)= 0.011163 iter: 3 x= -0.006637 g= 17.275426 f(x)= 0.001005 iter: 4 x= -0.006638 g= 16.935153 f(x)= 0.000010 iter: 5 x= -0.006638 g= 16.931766 f(x)= 0.000000 iter: 6 x= -0.006638 g= 16.931766 f(x)= 0.000000 The output lambda is .... -0.006638 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.1059197990 RMS(Int)= 0.6133405130 Iter 1: RMS(Cart)= 0.0031492535 RMS(Int)= 0.0015622555 Iter 2: RMS(Cart)= 0.0001898430 RMS(Int)= 0.0000637668 Iter 3: RMS(Cart)= 0.0000114230 RMS(Int)= 0.0000062798 Iter 4: RMS(Cart)= 0.0000007459 RMS(Int)= 0.0000002878 Iter 5: RMS(Cart)= 0.0000000453 RMS(Int)= 0.0000000266 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0098111579 0.0000050000 NO RMS gradient 0.0030975085 0.0001000000 NO MAX gradient 0.0232143422 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1198416928 0.0040000000 NO ........................................................ Max(Bonds) 0.0394 Max(Angles) 1.43 Max(Dihed) 6.87 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0956 -0.000888 -0.0008 1.0948 2. B(C 2,C 1) 1.4722 -0.023214 0.0394 1.5117 3. B(H 3,C 2) 1.0925 -0.000623 -0.0018 1.0907 4. B(H 4,C 2) 1.0922 -0.000553 -0.0021 1.0901 5. B(H 5,C 2) 1.0927 -0.000202 -0.0028 1.0899 6. B(C 6,C 1) 1.5255 -0.001597 0.0006 1.5261 7. B(H 7,C 6) 1.0929 -0.000072 -0.0013 1.0916 8. B(H 8,C 6) 1.0922 -0.000274 -0.0010 1.0912 9. B(H 9,C 6) 1.0882 -0.000688 -0.0007 1.0875 10. B(C 10,C 1) 1.4948 -0.016390 0.0377 1.5326 11. B(C 11,C 10) 1.3891 -0.001888 0.0019 1.3910 12. B(H 12,C 11) 1.0808 -0.000707 0.0005 1.0813 13. B(C 13,C 11) 1.3895 0.000119 -0.0005 1.3890 14. B(H 14,C 13) 1.0844 0.000089 0.0000 1.0844 15. B(C 15,C 13) 1.3821 -0.000520 -0.0009 1.3812 16. B(H 16,C 15) 1.0842 0.000096 -0.0000 1.0842 17. B(C 17,C 15) 1.3858 -0.000850 0.0000 1.3858 18. B(H 18,C 17) 1.0846 0.000037 0.0001 1.0847 19. B(C 19,C 17) 1.3842 0.000609 -0.0018 1.3824 20. B(C 19,C 10) 1.3920 -0.003313 0.0038 1.3958 21. B(H 20,C 19) 1.0838 -0.000428 0.0007 1.0845 22. A(C 2,C 1,C 10) 113.65 -0.002025 1.04 114.69 23. A(H 0,C 1,C 10) 104.55 0.000027 -0.03 104.52 24. A(C 2,C 1,C 6) 111.27 0.003972 -1.43 109.84 25. A(H 0,C 1,C 2) 110.16 0.001239 -1.02 109.14 26. A(C 6,C 1,C 10) 108.38 -0.003901 0.97 109.34 27. A(H 0,C 1,C 6) 108.51 0.000468 0.59 109.09 28. A(H 3,C 2,H 5) 105.44 -0.002905 0.76 106.20 29. A(H 4,C 2,H 5) 106.61 -0.001923 0.56 107.17 30. A(H 3,C 2,H 4) 106.32 -0.002401 0.63 106.95 31. A(C 1,C 2,H 5) 111.85 0.002772 -0.77 111.07 32. A(C 1,C 2,H 3) 112.98 0.001207 -0.31 112.67 33. A(C 1,C 2,H 4) 113.09 0.002527 -0.65 112.44 34. A(H 8,C 6,H 9) 107.82 -0.000536 0.17 107.99 35. A(H 7,C 6,H 9) 107.40 -0.000082 0.16 107.56 36. A(C 1,C 6,H 9) 111.75 -0.000377 0.42 112.17 37. A(H 7,C 6,H 8) 108.34 0.000293 -0.38 107.95 38. A(C 1,C 6,H 8) 110.78 0.001194 -0.39 110.39 39. A(C 1,C 6,H 7) 110.61 -0.000511 0.04 110.65 40. A(C 1,C 10,C 19) 118.97 -0.001573 0.15 119.12 41. A(C 11,C 10,C 19) 118.19 0.003845 -0.87 117.32 42. A(C 1,C 10,C 11) 122.84 -0.002272 0.72 123.56 43. A(H 12,C 11,C 13) 118.76 0.000802 -0.18 118.58 44. A(C 10,C 11,C 13) 120.80 -0.001978 0.44 121.25 45. A(C 10,C 11,H 12) 120.43 0.001177 -0.26 120.17 46. A(H 14,C 13,C 15) 119.92 -0.000015 -0.01 119.91 47. A(C 11,C 13,C 15) 120.37 -0.000452 0.11 120.48 48. A(C 11,C 13,H 14) 119.71 0.000467 -0.10 119.61 49. A(H 16,C 15,C 17) 120.33 -0.000340 0.10 120.43 50. A(C 13,C 15,C 17) 119.36 0.000833 -0.23 119.13 51. A(C 13,C 15,H 16) 120.30 -0.000492 0.14 120.44 52. A(C 15,C 17,H 18) 120.05 -0.000166 0.04 120.09 53. A(H 18,C 17,C 19) 119.81 0.000236 -0.07 119.74 54. A(C 15,C 17,C 19) 120.13 -0.000070 0.03 120.16 55. A(C 17,C 19,H 20) 119.10 0.000820 -0.22 118.88 56. A(C 10,C 19,H 20) 119.76 0.001357 -0.30 119.46 57. A(C 10,C 19,C 17) 121.14 -0.002176 0.52 121.66 58. D(H 5,C 2,C 1,C 6) -59.86 -0.003326 0.86 -59.00 59. D(H 3,C 2,C 1,H 0) -58.26 0.001638 -0.34 -58.60 60. D(H 4,C 2,C 1,C 6) 60.52 -0.002000 0.52 61.04 61. D(H 3,C 2,C 1,C 10) 58.68 0.001227 -0.36 58.31 62. D(H 4,C 2,C 1,C 10) -62.16 0.001600 -0.48 -62.64 63. D(H 3,C 2,C 1,C 6) -178.65 -0.002373 0.64 -178.01 64. D(H 4,C 2,C 1,H 0) -179.10 0.002012 -0.46 -179.56 65. D(H 5,C 2,C 1,C 10) 177.47 0.000274 -0.14 177.32 66. D(H 5,C 2,C 1,H 0) 60.53 0.000685 -0.12 60.41 67. D(H 8,C 6,C 1,C 2) -61.57 0.002014 -0.61 -62.18 68. D(H 8,C 6,C 1,H 0) 177.07 -0.002335 1.19 178.26 69. D(H 7,C 6,C 1,C 10) -175.76 0.000181 -0.27 -176.03 70. D(H 7,C 6,C 1,C 2) 58.58 0.002828 -1.35 57.23 71. D(H 8,C 6,C 1,C 10) 64.09 -0.000633 0.46 64.55 72. D(H 7,C 6,C 1,H 0) -62.78 -0.001521 0.46 -62.32 73. D(H 9,C 6,C 1,C 10) -56.15 -0.000515 0.22 -55.93 74. D(H 9,C 6,C 1,C 2) 178.18 0.002132 -0.85 177.33 75. D(H 9,C 6,C 1,H 0) 56.82 -0.002217 0.95 57.77 76. D(C 19,C 10,C 1,C 6) 62.36 -0.001600 6.82 69.18 77. D(C 19,C 10,C 1,C 2) -173.39 -0.000816 6.37 -167.01 78. D(C 19,C 10,C 1,H 0) -53.22 -0.000405 5.69 -47.53 79. D(C 11,C 10,C 1,C 6) -118.48 -0.001605 6.87 -111.62 80. D(C 11,C 10,C 1,C 2) 5.77 -0.000821 6.42 12.19 81. D(C 11,C 10,C 1,H 0) 125.94 -0.000410 5.74 131.67 82. D(C 13,C 11,C 10,C 19) -0.70 0.000088 -0.26 -0.96 83. D(C 13,C 11,C 10,C 1) -179.87 0.000136 -0.30 -180.18 84. D(H 12,C 11,C 10,C 19) 179.55 0.000075 -0.20 179.34 85. D(H 12,C 11,C 10,C 1) 0.38 0.000123 -0.25 0.13 86. D(C 15,C 13,C 11,C 10) 0.48 -0.000067 0.16 0.64 87. D(H 14,C 13,C 11,H 12) 0.03 -0.000010 0.01 0.04 88. D(H 14,C 13,C 11,C 10) -179.72 -0.000024 0.06 -179.66 89. D(C 15,C 13,C 11,H 12) -179.77 -0.000053 0.11 -179.66 90. D(C 17,C 15,C 13,H 14) -179.77 -0.000054 0.10 -179.67 91. D(C 17,C 15,C 13,C 11) 0.03 -0.000010 0.01 0.03 92. D(H 16,C 15,C 13,H 14) -0.09 0.000001 -0.02 -0.11 93. D(H 16,C 15,C 13,C 11) 179.70 0.000045 -0.12 179.58 94. D(C 19,C 17,C 15,H 16) -179.96 -0.000035 0.06 -179.91 95. D(C 19,C 17,C 15,C 13) -0.29 0.000019 -0.07 -0.36 96. D(H 18,C 17,C 15,H 16) -0.12 0.000025 -0.06 -0.18 97. D(H 18,C 17,C 15,C 13) 179.55 0.000079 -0.18 179.37 98. D(H 20,C 19,C 17,H 18) -0.44 0.000032 -0.09 -0.54 99. D(C 10,C 19,C 17,H 18) -179.79 -0.000026 0.08 -179.71 100. D(C 10,C 19,C 17,C 15) 0.05 0.000033 -0.04 0.01 101. D(H 20,C 19,C 10,C 11) -178.90 -0.000129 0.37 -178.53 102. D(H 20,C 19,C 10,C 1) 0.30 -0.000183 0.42 0.72 103. D(H 20,C 19,C 17,C 15) 179.40 0.000091 -0.21 179.19 104. D(C 17,C 19,C 10,C 11) 0.44 -0.000074 0.20 0.64 105. D(C 17,C 19,C 10,C 1) 179.64 -0.000128 0.25 179.89 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.509623 -0.741766 -0.230113 C -0.251070 0.247079 -0.622510 C 1.024520 0.722964 0.034445 H 0.942339 0.779088 1.120581 H 1.327781 1.710775 -0.312820 H 1.849765 0.041994 -0.173309 C -0.048858 0.146659 -2.131834 H 0.782513 -0.521214 -2.365043 H 0.180391 1.127777 -2.550841 H -0.930621 -0.237578 -2.639245 C -1.483172 1.110598 -0.330998 C -1.418408 2.368105 0.259994 H -0.462157 2.788823 0.539059 C -2.566838 3.111846 0.499245 H -2.485101 4.091785 0.956486 C -3.809205 2.609384 0.164801 H -4.705806 3.187623 0.357955 C -3.895475 1.352447 -0.412260 H -4.863875 0.938373 -0.671681 C -2.748907 0.619122 -0.654292 H -2.841441 -0.367684 -1.094429 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -0.963049 -1.401735 -0.434850 1 C 6.0000 0 12.011 -0.474454 0.466912 -1.176374 2 C 6.0000 0 12.011 1.936063 1.366204 0.065092 3 H 1.0000 0 1.008 1.780762 1.472263 2.117592 4 H 1.0000 0 1.008 2.509142 3.232896 -0.591145 5 H 1.0000 0 1.008 3.495549 0.079358 -0.327507 6 C 6.0000 0 12.011 -0.092329 0.277145 -4.028583 7 H 1.0000 0 1.008 1.478735 -0.984952 -4.469283 8 H 1.0000 0 1.008 0.340890 2.131189 -4.820391 9 H 1.0000 0 1.008 -1.758619 -0.448958 -4.987451 10 C 6.0000 0 12.011 -2.802788 2.098726 -0.625496 11 C 6.0000 0 12.011 -2.680402 4.475070 0.491317 12 H 1.0000 0 1.008 -0.873351 5.270112 1.018674 13 C 6.0000 0 12.011 -4.850621 5.880537 0.943436 14 H 1.0000 0 1.008 -4.696161 7.732353 1.807496 15 C 6.0000 0 12.011 -7.198354 4.931021 0.311428 16 H 1.0000 0 1.008 -8.892685 6.023735 0.676437 17 C 6.0000 0 12.011 -7.361381 2.555754 -0.779058 18 H 1.0000 0 1.008 -9.191392 1.773268 -1.269292 19 C 6.0000 0 12.011 -5.194682 1.169971 -1.236432 20 H 1.0000 0 1.008 -5.369545 -0.694823 -2.068171 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094824694212 0.00000000 0.00000000 C 2 1 0 1.511684135468 109.13815837 0.00000000 H 3 2 1 1.090685446576 112.66801537 301.43015077 H 3 2 1 1.090106024859 112.43074765 180.48330784 H 3 2 1 1.089912872917 111.06247868 60.43435177 C 2 1 3 1.526116879111 109.04601498 119.93998986 H 7 2 1 1.091613231490 110.63766551 297.69907533 H 7 2 1 1.091198188474 110.39170263 178.27956528 H 7 2 1 1.087478795215 112.16486761 57.79908970 C 2 1 3 1.532552610790 104.52918382 236.81172897 C 11 2 1 1.390967149002 123.55758747 131.69519179 H 12 11 2 1.081339959553 120.16981783 0.13020168 C 12 11 2 1.388986781793 121.24967507 179.82497495 H 14 12 11 1.084449082959 119.61442193 180.34085147 C 14 12 11 1.381229810651 120.47699525 0.64139789 H 16 14 12 1.084233908234 120.44174709 179.58476879 C 16 14 12 1.385760818744 119.12963845 0.03656622 H 18 16 14 1.084691064813 120.09463807 179.36631977 C 18 16 14 1.382375827758 120.16157841 359.64381669 H 20 18 16 1.084467399765 118.88131791 179.18516711 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068918836714 0.00000000 0.00000000 C 2 1 0 2.856669017027 109.13815837 0.00000000 H 3 2 1 2.061096792283 112.66801537 301.43015077 H 3 2 1 2.060001843922 112.43074765 180.48330784 H 3 2 1 2.059636839649 111.06247868 60.43435177 C 2 1 3 2.883942949874 109.04601498 119.93998986 H 7 2 1 2.062850051681 110.63766551 297.69907533 H 7 2 1 2.062065734047 110.39170263 178.27956528 H 7 2 1 2.055037099403 112.16486761 57.79908970 C 2 1 3 2.896104720220 104.52918382 236.81172897 C 11 2 1 2.628546972894 123.55758747 131.69519179 H 12 11 2 2.043436381221 120.16981783 0.13020168 C 12 11 2 2.624804621226 121.24967507 179.82497495 H 14 12 11 2.049311772975 119.61442193 180.34085147 C 14 12 11 2.610146070139 120.47699525 0.64139789 H 16 14 12 2.048905151673 120.44174709 179.58476879 C 16 14 12 2.618708434545 119.12963845 0.03656622 H 18 16 14 2.049769052409 120.09463807 179.36631977 C 18 16 14 2.612311728616 120.16157841 359.64381669 H 20 18 16 2.049346386722 118.88131791 179.18516711 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.755e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22266 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22266 Total number of batches ... 359 Average number of points per batch ... 62 Average number of grid points per atom ... 1060 Average number of shells per batch ... 106.11 (72.18%) Average number of basis functions per batch ... 259.07 (73.81%) Average number of large shells per batch ... 84.22 (79.37%) Average number of large basis fcns per batch ... 203.30 (78.48%) Maximum spatial batch extension ... 13.37, 14.45, 14.75 au Average spatial batch extension ... 0.30, 0.31, 0.31 au Time for grid setup = 0.094 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8303 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8303 Total number of batches ... 140 Average number of points per batch ... 59 Average number of grid points per atom ... 395 Average number of shells per batch ... 107.89 (73.40%) Average number of basis functions per batch ... 263.37 (75.03%) Average number of large shells per batch ... 87.37 (80.98%) Average number of large basis fcns per batch ... 212.32 (80.62%) Maximum spatial batch extension ... 9.68, 13.99, 16.21 au Average spatial batch extension ... 0.44, 0.50, 0.54 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10607 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10607 Total number of batches ... 174 Average number of points per batch ... 60 Average number of grid points per atom ... 505 Average number of shells per batch ... 107.17 (72.91%) Average number of basis functions per batch ... 262.22 (74.71%) Average number of large shells per batch ... 86.74 (80.93%) Average number of large basis fcns per batch ... 210.22 (80.17%) Maximum spatial batch extension ... 8.98, 15.10, 17.37 au Average spatial batch extension ... 0.37, 0.44, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19391 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19391 Total number of batches ... 313 Average number of points per batch ... 61 Average number of grid points per atom ... 923 Average number of shells per batch ... 104.20 (70.88%) Average number of basis functions per batch ... 252.83 (72.03%) Average number of large shells per batch ... 82.71 (79.38%) Average number of large basis fcns per batch ... 198.51 (78.52%) Maximum spatial batch extension ... 12.66, 14.15, 14.43 au Average spatial batch extension ... 0.36, 0.36, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.323 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 651 GEPOL Volume ... 1152.0903 GEPOL Surface-area ... 629.5299 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 -349.4948486748 0.000000000000 0.00154168 0.00004879 0.0068569 0.014187174 1 -349.4965309446 -0.001682269768 0.00216414 0.00005664 0.0062171 0.012793804 2 -349.4992190904 -0.002688145775 0.00258682 0.00009357 0.0049639 0.010313408 3 -349.5023737843 -0.003154693890 0.00387808 0.00014296 0.0029584 0.006209117 *** 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 -349.50417136 -0.0017975804 0.000156 0.000156 0.000316 0.000006 *** Restarting incremental Fock matrix formation *** 5 -349.50417245 -0.0000010858 0.000025 0.000111 0.000323 0.000006 6 -349.50417242 0.0000000303 0.000047 0.000084 0.000065 0.000001 7 -349.50417250 -0.0000000756 0.000007 0.000023 0.000018 0.000001 8 -349.50417249 0.0000000043 0.000009 0.000017 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86610 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86610 Total number of batches ... 1362 Average number of points per batch ... 63 Average number of grid points per atom ... 4124 Average number of shells per batch ... 98.41 (66.95%) Average number of basis functions per batch ... 238.90 (68.06%) Average number of large shells per batch ... 76.98 (78.22%) Average number of large basis fcns per batch ... 183.76 (76.92%) Maximum spatial batch extension ... 13.42, 13.35, 13.58 au Average spatial batch extension ... 0.22, 0.23, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000721659 Integrated number of electrons ... 65.999996108 Previous integrated no of electrons ... 65.992276461 Old exchange energy = -5.918411128 Eh New exchange energy = -5.918416802 Eh Exchange energy change after final integration = -0.000005674 Eh Total energy after final integration = -349.504899824 Eh Final COS-X integration done in = 4.468 sec Total Energy : -349.50489982 Eh -9510.51183 eV Last Energy change ... -5.5087e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.504899824484 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : -0.003038085 0.001799609 0.001412829 2 C : 0.010923982 -0.009869221 0.002800467 3 C : -0.001803827 0.000440328 -0.006732553 4 H : 0.002116720 -0.000059208 -0.001456759 5 H : 0.000477548 -0.001014187 0.002045261 6 H : 0.000291390 0.001570583 0.002692054 7 C : -0.001243578 0.002651993 -0.001762560 8 H : -0.000808585 0.000188222 -0.000116064 9 H : -0.000546592 -0.000901888 0.000162972 10 H : 0.001953227 0.000484120 0.000439757 11 C : -0.004966517 0.003212529 -0.001849668 12 C : -0.000488248 0.000582219 0.001656352 13 H : -0.001425902 0.000054924 -0.000342950 14 C : -0.001668689 -0.000605932 -0.000139753 15 H : -0.000368438 0.000243946 0.000003887 16 C : 0.001477647 -0.000346532 -0.000025143 17 H : -0.000164877 0.000160455 0.000073575 18 C : 0.000869340 0.000276352 0.000550386 19 H : -0.000289275 0.000133916 0.000081388 20 C : -0.001611066 0.001162944 -0.000651652 21 H : -0.000581117 0.000441964 0.000418633 Difference to translation invariance: : -0.0008949421 0.0006071351 -0.0007395418 Norm of the cartesian gradient ... 0.0195797851 RMS gradient ... 0.0024668211 MAX gradient ... 0.0109239817 ------- TIMINGS ------- Total SCF gradient time ... 9.068 sec One electron gradient .... 0.094 sec ( 1.0%) Prescreening matrices .... 0.139 sec ( 1.5%) RI-J Coulomb gradient .... 0.879 sec ( 9.7%) COSX gradient .... 4.535 sec ( 50.0%) XC gradient .... 2.569 sec ( 28.3%) CPCM gradient .... 0.476 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.014 sec ( 0.2%) Potential .... 0.462 sec ( 5.1%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.504899824 Eh Current gradient norm .... 0.019579785 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 .... 0.914023052 Lowest eigenvalues of augmented Hessian: -0.001340219 0.002814922 0.009637014 0.015159317 0.023966877 Length of the computed step .... 0.443820589 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001340 iter: 1 x= -0.002306 g= 110.750683 f(x)= 0.106977 iter: 2 x= -0.002911 g= 53.269823 f(x)= 0.032240 iter: 3 x= -0.003064 g= 36.391517 f(x)= 0.005540 iter: 4 x= -0.003071 g= 33.305721 f(x)= 0.000240 iter: 5 x= -0.003071 g= 33.168752 f(x)= 0.000000 iter: 6 x= -0.003071 g= 33.168470 f(x)= 0.000000 iter: 7 x= -0.003071 g= 33.168470 f(x)= 0.000000 The output lambda is .... -0.003071 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.0998878663 RMS(Int)= 0.6123749780 Iter 1: RMS(Cart)= 0.0031897710 RMS(Int)= 0.0014438217 Iter 2: RMS(Cart)= 0.0001998115 RMS(Int)= 0.0000621514 Iter 3: RMS(Cart)= 0.0000135511 RMS(Int)= 0.0000058083 Iter 4: RMS(Cart)= 0.0000008608 RMS(Int)= 0.0000002895 Iter 5: RMS(Cart)= 0.0000000612 RMS(Int)= 0.0000000248 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0017690038 0.0000050000 NO RMS gradient 0.0014147735 0.0001000000 NO MAX gradient 0.0099262844 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1332193659 0.0040000000 NO ........................................................ Max(Bonds) 0.0192 Max(Angles) 0.55 Max(Dihed) 7.63 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0948 -0.000353 0.0008 1.0956 2. B(C 2,C 1) 1.5117 -0.000130 0.0049 1.5166 3. B(H 3,C 2) 1.0907 -0.001529 0.0023 1.0930 4. B(H 4,C 2) 1.0901 -0.001513 0.0023 1.0924 5. B(H 5,C 2) 1.0899 -0.001235 0.0018 1.0917 6. B(C 6,C 1) 1.5261 0.000824 -0.0005 1.5256 7. B(H 7,C 6) 1.0916 -0.000644 0.0009 1.0925 8. B(H 8,C 6) 1.0912 -0.001030 0.0015 1.0927 9. B(H 9,C 6) 1.0875 -0.002032 0.0030 1.0905 10. B(C 10,C 1) 1.5326 0.009926 -0.0192 1.5134 11. B(C 11,C 10) 1.3910 0.001782 -0.0011 1.3899 12. B(H 12,C 11) 1.0813 -0.001296 0.0018 1.0832 13. B(C 13,C 11) 1.3890 0.000473 -0.0004 1.3886 14. B(H 14,C 13) 1.0844 0.000187 -0.0003 1.0842 15. B(C 15,C 13) 1.3812 -0.002203 0.0018 1.3830 16. B(H 16,C 15) 1.0842 0.000195 -0.0003 1.0840 17. B(C 17,C 15) 1.3858 -0.001362 0.0012 1.3870 18. B(H 18,C 17) 1.0847 0.000155 -0.0002 1.0845 19. B(C 19,C 17) 1.3824 -0.000572 0.0002 1.3826 20. B(C 19,C 10) 1.3958 0.001524 -0.0005 1.3952 21. B(H 20,C 19) 1.0845 -0.000515 0.0008 1.0852 22. A(C 2,C 1,C 10) 114.73 0.002685 -0.43 114.30 23. A(H 0,C 1,C 10) 104.53 -0.001880 0.55 105.08 24. A(C 2,C 1,C 6) 109.80 -0.002218 0.11 109.91 25. A(H 0,C 1,C 2) 109.14 0.000940 -0.54 108.60 26. A(C 6,C 1,C 10) 109.37 -0.001373 0.49 109.86 27. A(H 0,C 1,C 6) 109.05 0.001975 -0.11 108.94 28. A(H 3,C 2,H 5) 106.20 -0.002850 0.53 106.73 29. A(H 4,C 2,H 5) 107.15 -0.001618 0.35 107.50 30. A(H 3,C 2,H 4) 106.95 -0.001900 0.38 107.33 31. A(C 1,C 2,H 5) 111.06 0.002860 -0.51 110.56 32. A(C 1,C 2,H 3) 112.67 0.001323 -0.28 112.39 33. A(C 1,C 2,H 4) 112.43 0.001661 -0.34 112.09 34. A(H 8,C 6,H 9) 107.99 -0.000357 0.06 108.06 35. A(H 7,C 6,H 9) 107.56 -0.000570 0.17 107.73 36. A(C 1,C 6,H 9) 112.16 0.000695 -0.07 112.10 37. A(H 7,C 6,H 8) 107.94 0.000028 -0.08 107.87 38. A(C 1,C 6,H 8) 110.39 0.000106 -0.11 110.28 39. A(C 1,C 6,H 7) 110.64 0.000052 0.02 110.66 40. A(C 1,C 10,C 19) 119.12 0.000529 0.01 119.13 41. A(C 11,C 10,C 19) 117.32 -0.002483 0.14 117.46 42. A(C 1,C 10,C 11) 123.56 0.001950 -0.15 123.40 43. A(H 12,C 11,C 13) 118.58 -0.000934 0.10 118.68 44. A(C 10,C 11,C 13) 121.25 0.000739 -0.03 121.22 45. A(C 10,C 11,H 12) 120.17 0.000195 -0.07 120.10 46. A(H 14,C 13,C 15) 119.91 -0.000506 0.07 119.97 47. A(C 11,C 13,C 15) 120.48 0.000303 -0.01 120.46 48. A(C 11,C 13,H 14) 119.61 0.000203 -0.05 119.56 49. A(H 16,C 15,C 17) 120.43 0.000039 -0.00 120.42 50. A(C 13,C 15,C 17) 119.13 0.000069 -0.02 119.11 51. A(C 13,C 15,H 16) 120.44 -0.000108 0.02 120.46 52. A(C 15,C 17,H 18) 120.09 -0.000521 0.07 120.16 53. A(H 18,C 17,C 19) 119.74 -0.000024 -0.02 119.72 54. A(C 15,C 17,C 19) 120.16 0.000545 -0.05 120.11 55. A(C 17,C 19,H 20) 118.88 -0.001002 0.11 118.99 56. A(C 10,C 19,H 20) 119.46 0.000175 -0.08 119.38 57. A(C 10,C 19,C 17) 121.66 0.000825 -0.03 121.63 58. D(H 5,C 2,C 1,C 6) -59.04 -0.001678 0.38 -58.66 59. D(H 3,C 2,C 1,H 0) -58.57 0.000741 -0.21 -58.78 60. D(H 4,C 2,C 1,C 6) 61.01 -0.000612 0.20 61.21 61. D(H 3,C 2,C 1,C 10) 58.32 0.000686 -0.13 58.19 62. D(H 4,C 2,C 1,C 10) -62.63 0.000983 -0.17 -62.80 63. D(H 3,C 2,C 1,C 6) -178.04 -0.000909 0.25 -177.80 64. D(H 4,C 2,C 1,H 0) -179.52 0.001038 -0.25 -179.77 65. D(H 5,C 2,C 1,C 10) 177.32 -0.000083 0.01 177.32 66. D(H 5,C 2,C 1,H 0) 60.43 -0.000028 -0.08 60.36 67. D(H 8,C 6,C 1,C 2) -62.19 -0.000017 0.03 -62.16 68. D(H 8,C 6,C 1,H 0) 178.28 -0.001035 0.73 179.01 69. D(H 7,C 6,C 1,C 10) -176.05 0.001002 -0.25 -176.30 70. D(H 7,C 6,C 1,C 2) 57.23 0.000120 -0.13 57.10 71. D(H 8,C 6,C 1,C 10) 64.53 0.000866 -0.09 64.44 72. D(H 7,C 6,C 1,H 0) -62.30 -0.000899 0.57 -61.73 73. D(H 9,C 6,C 1,C 10) -55.95 0.000780 -0.06 -56.01 74. D(H 9,C 6,C 1,C 2) 177.33 -0.000102 0.06 177.39 75. D(H 9,C 6,C 1,H 0) 57.80 -0.001121 0.76 58.55 76. D(C 19,C 10,C 1,C 6) 69.14 0.000542 6.37 75.51 77. D(C 19,C 10,C 1,C 2) -167.00 -0.001509 6.55 -160.44 78. D(C 19,C 10,C 1,H 0) -47.51 -0.000120 5.98 -41.53 79. D(C 11,C 10,C 1,C 6) -111.66 0.000155 7.45 -104.21 80. D(C 11,C 10,C 1,C 2) 12.21 -0.001897 7.63 19.84 81. D(C 11,C 10,C 1,H 0) 131.70 -0.000508 7.06 138.76 82. D(C 13,C 11,C 10,C 19) -0.96 -0.000030 0.22 -0.74 83. D(C 13,C 11,C 10,C 1) 179.82 0.000330 -0.86 178.97 84. D(H 12,C 11,C 10,C 19) 179.35 -0.000020 0.17 179.52 85. D(H 12,C 11,C 10,C 1) 0.13 0.000340 -0.91 -0.78 86. D(C 15,C 13,C 11,C 10) 0.64 0.000028 -0.10 0.54 87. D(H 14,C 13,C 11,H 12) 0.04 0.000040 -0.08 -0.04 88. D(H 14,C 13,C 11,C 10) -179.66 0.000046 -0.13 -179.79 89. D(C 15,C 13,C 11,H 12) -179.66 0.000022 -0.05 -179.71 90. D(C 17,C 15,C 13,H 14) -179.66 0.000018 -0.06 -179.72 91. D(C 17,C 15,C 13,C 11) 0.04 0.000039 -0.09 -0.06 92. D(H 16,C 15,C 13,H 14) -0.11 -0.000016 0.03 -0.09 93. D(H 16,C 15,C 13,C 11) 179.58 0.000004 -0.00 179.58 94. D(C 19,C 17,C 15,H 16) -179.90 -0.000036 0.07 -179.84 95. D(C 19,C 17,C 15,C 13) -0.36 -0.000071 0.16 -0.20 96. D(H 18,C 17,C 15,H 16) -0.18 -0.000030 0.06 -0.12 97. D(H 18,C 17,C 15,C 13) 179.37 -0.000066 0.15 179.52 98. D(H 20,C 19,C 17,H 18) -0.54 -0.000166 0.33 -0.21 99. D(C 10,C 19,C 17,H 18) -179.71 0.000036 -0.02 -179.74 100. D(C 10,C 19,C 17,C 15) 0.01 0.000040 -0.03 -0.02 101. D(H 20,C 19,C 10,C 11) -178.53 0.000212 -0.51 -179.04 102. D(H 20,C 19,C 10,C 1) 0.72 -0.000118 0.53 1.25 103. D(H 20,C 19,C 17,C 15) 179.19 -0.000162 0.32 179.51 104. D(C 17,C 19,C 10,C 11) 0.64 -0.000001 -0.16 0.48 105. D(C 17,C 19,C 10,C 1) 179.89 -0.000330 0.89 180.78 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.536134 -0.762223 -0.306908 C -0.269887 0.246040 -0.643012 C 0.992505 0.678242 0.077888 H 0.872831 0.676375 1.164348 H 1.308114 1.682762 -0.213045 H 1.815297 -0.002499 -0.148805 C -0.023750 0.216685 -2.148321 H 0.810606 -0.446096 -2.389584 H 0.226874 1.216632 -2.510781 H -0.896639 -0.133919 -2.700008 C -1.483945 1.096308 -0.337456 C -1.405905 2.381890 0.184980 H -0.440648 2.820492 0.406641 C -2.549811 3.130440 0.428423 H -2.457554 4.131977 0.833244 C -3.801353 2.604420 0.164559 H -4.694597 3.186247 0.360938 C -3.898836 1.319185 -0.347743 H -4.871946 0.886955 -0.553533 C -2.755378 0.581507 -0.592649 H -2.853094 -0.425220 -0.985986 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.013146 -1.440393 -0.579972 1 C 6.0000 0 12.011 -0.510013 0.464947 -1.215117 2 C 6.0000 0 12.011 1.875563 1.281692 0.147187 3 H 1.0000 0 1.008 1.649411 1.278164 2.200298 4 H 1.0000 0 1.008 2.471978 3.179959 -0.402596 5 H 1.0000 0 1.008 3.430414 -0.004723 -0.281201 6 C 6.0000 0 12.011 -0.044880 0.409476 -4.059737 7 H 1.0000 0 1.008 1.531824 -0.843000 -4.515659 8 H 1.0000 0 1.008 0.428730 2.299102 -4.744689 9 H 1.0000 0 1.008 -1.694402 -0.253070 -5.102277 10 C 6.0000 0 12.011 -2.804250 2.071722 -0.637700 11 C 6.0000 0 12.011 -2.656776 4.501120 0.349561 12 H 1.0000 0 1.008 -0.832705 5.329957 0.768440 13 C 6.0000 0 12.011 -4.818444 5.915674 0.809602 14 H 1.0000 0 1.008 -4.644105 7.808305 1.574604 15 C 6.0000 0 12.011 -7.183517 4.921641 0.310971 16 H 1.0000 0 1.008 -8.871503 6.021135 0.682074 17 C 6.0000 0 12.011 -7.367732 2.492898 -0.657138 18 H 1.0000 0 1.008 -9.206643 1.676103 -1.046026 19 C 6.0000 0 12.011 -5.206911 1.098888 -1.119944 20 H 1.0000 0 1.008 -5.391566 -0.803550 -1.863244 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.095649044349 0.00000000 0.00000000 C 2 1 0 1.516618612936 108.58451827 0.00000000 H 3 2 1 1.093032721497 112.38654427 301.23562387 H 3 2 1 1.092387314158 112.08288221 180.24944759 H 3 2 1 1.091688782320 110.54488810 60.36854707 C 2 1 3 1.525581357075 108.91625444 119.64588673 H 7 2 1 1.092537123007 110.65744522 298.27473799 H 7 2 1 1.092741695085 110.28480414 179.01126950 H 7 2 1 1.090512781558 112.09961909 58.56295577 C 2 1 3 1.513359653022 105.07895599 237.28958731 C 11 2 1 1.389874040155 123.40354118 138.77909458 H 12 11 2 1.083155653562 120.09962153 359.21952796 C 12 11 2 1.388564564047 121.21663677 178.96328558 H 14 12 11 1.084190071169 119.56082932 180.21337054 C 14 12 11 1.382996459968 120.46510150 0.54318855 H 16 14 12 1.083961486622 120.46470427 179.58141331 C 16 14 12 1.387005766556 119.11163842 359.94516874 H 18 16 14 1.084488419732 120.16326580 179.51431630 C 18 16 14 1.382621847451 120.11171016 359.79939592 H 20 18 16 1.085247136700 118.99071657 179.50507771 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.070476632713 0.00000000 0.00000000 C 2 1 0 2.865993828057 108.58451827 0.00000000 H 3 2 1 2.065532499043 112.38654427 301.23562387 H 3 2 1 2.064312855929 112.08288221 180.24944759 H 3 2 1 2.062992822059 110.54488810 60.36854707 C 2 1 3 2.882930959887 108.91625444 119.64588673 H 7 2 1 2.064595953626 110.65744522 298.27473799 H 7 2 1 2.064982538828 110.28480414 179.01126950 H 7 2 1 2.060770502685 112.09961909 58.56295577 C 2 1 3 2.859835286339 105.07895599 237.28958731 C 11 2 1 2.626481296539 123.40354118 138.77909458 H 12 11 2 2.046867545641 120.09962153 359.21952796 C 12 11 2 2.624006745317 121.21663677 178.96328558 H 14 12 11 2.048822311626 119.56082932 180.21337054 C 14 12 11 2.613484553522 120.46510150 0.54318855 H 16 14 12 2.048390349433 120.46470427 179.58141331 C 16 14 12 2.621061044961 119.11163842 359.94516874 H 18 16 14 2.049386108703 120.16326580 179.51431630 C 18 16 14 2.612776638459 120.11171016 359.79939592 H 20 18 16 2.050819875986 118.99071657 179.50507771 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.770e-06 Time for diagonalization ... 0.020 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.032 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22275 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22275 Total number of batches ... 360 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 105.91 (72.05%) Average number of basis functions per batch ... 259.04 (73.80%) Average number of large shells per batch ... 84.52 (79.80%) Average number of large basis fcns per batch ... 203.83 (78.68%) Maximum spatial batch extension ... 13.37, 14.21, 14.75 au Average spatial batch extension ... 0.30, 0.31, 0.30 au Time for grid setup = 0.100 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) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8318 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8318 Total number of batches ... 141 Average number of points per batch ... 58 Average number of grid points per atom ... 396 Average number of shells per batch ... 108.79 (74.01%) Average number of basis functions per batch ... 265.95 (75.77%) Average number of large shells per batch ... 88.47 (81.33%) Average number of large basis fcns per batch ... 214.89 (80.80%) Maximum spatial batch extension ... 8.82, 13.75, 15.62 au Average spatial batch extension ... 0.41, 0.48, 0.51 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10615 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10615 Total number of batches ... 175 Average number of points per batch ... 60 Average number of grid points per atom ... 505 Average number of shells per batch ... 106.78 (72.64%) Average number of basis functions per batch ... 261.65 (74.54%) Average number of large shells per batch ... 87.17 (81.64%) Average number of large basis fcns per batch ... 211.00 (80.64%) Maximum spatial batch extension ... 8.82, 14.70, 15.83 au Average spatial batch extension ... 0.35, 0.43, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19406 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19406 Total number of batches ... 312 Average number of points per batch ... 62 Average number of grid points per atom ... 924 Average number of shells per batch ... 106.10 (72.18%) Average number of basis functions per batch ... 258.50 (73.65%) Average number of large shells per batch ... 84.75 (79.88%) Average number of large basis fcns per batch ... 204.30 (79.03%) Maximum spatial batch extension ... 12.66, 13.39, 14.03 au Average spatial batch extension ... 0.31, 0.31, 0.33 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.330 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 639 GEPOL Volume ... 1152.7106 GEPOL Surface-area ... 629.1193 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 -349.4958061626 0.000000000000 0.00158276 0.00004485 0.0074099 0.013666541 1 -349.4974322748 -0.001626112226 0.00198063 0.00005804 0.0067072 0.012342420 2 -349.5000950985 -0.002662823677 0.00302105 0.00009084 0.0053524 0.009890340 3 -349.5031541247 -0.003059026146 0.00466211 0.00013758 0.0032133 0.005938028 *** 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 -349.50488507 -0.0017309409 0.000116 0.000116 0.000219 0.000005 *** Restarting incremental Fock matrix formation *** 5 -349.50488540 -0.0000003360 0.000034 0.000152 0.000244 0.000006 6 -349.50488537 0.0000000293 0.000062 0.000105 0.000068 0.000002 7 -349.50488543 -0.0000000537 0.000007 0.000027 0.000020 0.000000 8 -349.50488543 -0.0000000056 0.000010 0.000018 0.000014 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86586 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86586 Total number of batches ... 1364 Average number of points per batch ... 63 Average number of grid points per atom ... 4123 Average number of shells per batch ... 98.82 (67.22%) Average number of basis functions per batch ... 239.73 (68.30%) Average number of large shells per batch ... 77.41 (78.34%) Average number of large basis fcns per batch ... 184.97 (77.16%) Maximum spatial batch extension ... 15.11, 20.96, 22.13 au Average spatial batch extension ... 0.23, 0.24, 0.24 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000678002 Integrated number of electrons ... 65.999981711 Previous integrated no of electrons ... 65.993744713 Old exchange energy = -5.918431156 Eh New exchange energy = -5.918438515 Eh Exchange energy change after final integration = -0.000007359 Eh Total energy after final integration = -349.505570792 Eh Final COS-X integration done in = 4.473 sec Total Energy : -349.50557079 Eh -9510.53009 eV Last Energy change ... 2.5005e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.505570791889 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : -0.002616866 0.001153679 0.001819260 2 C : 0.002533580 -0.005060206 0.000583573 3 C : -0.001138232 0.001635374 -0.004483800 4 H : 0.001593340 -0.000122932 0.000192406 5 H : 0.000022906 0.000758730 0.001091354 6 H : 0.000550153 0.000075932 0.001694256 7 C : -0.000816528 0.002085116 -0.000169923 8 H : -0.000129300 -0.000055126 -0.000211323 9 H : -0.000100307 -0.000066876 0.000088122 10 H : 0.000635777 -0.000073588 -0.000353483 11 C : 0.000837448 0.000487009 -0.001736778 12 C : -0.000701414 -0.000907235 0.000680926 13 H : -0.000057234 0.000291975 -0.000159661 14 C : -0.000852405 -0.000078373 0.000363775 15 H : -0.000163702 0.000070317 -0.000061446 16 C : 0.000470107 0.000189512 0.000370550 17 H : -0.000061716 0.000075847 0.000017825 18 C : 0.000520690 -0.000523524 0.000020857 19 H : -0.000062715 0.000025472 0.000044915 20 C : -0.000619067 0.000730991 -0.000530036 21 H : -0.000610093 0.000174981 0.000071296 Difference to translation invariance: : -0.0007655807 0.0008670746 -0.0006673366 Norm of the cartesian gradient ... 0.0095100503 RMS gradient ... 0.0011981537 MAX gradient ... 0.0050602063 ------- TIMINGS ------- Total SCF gradient time ... 9.070 sec One electron gradient .... 0.095 sec ( 1.0%) Prescreening matrices .... 0.139 sec ( 1.5%) RI-J Coulomb gradient .... 0.872 sec ( 9.6%) COSX gradient .... 4.542 sec ( 50.1%) XC gradient .... 2.503 sec ( 27.6%) CPCM gradient .... 0.471 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.014 sec ( 0.1%) Potential .... 0.458 sec ( 5.0%) ------------------------------------------------------------------------------ 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 .... 21 Number of internal coordinates .... 105 Current Energy .... -349.505570792 Eh Current gradient norm .... 0.009510050 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 .... 0.849257345 Lowest eigenvalues of augmented Hessian: -0.001204749 0.002405496 0.009628971 0.014488226 0.023653018 Length of the computed step .... 0.621695099 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001205 iter: 1 x= -0.002218 g= 292.661462 f(x)= 0.296505 iter: 2 x= -0.003242 g= 109.807982 f(x)= 0.112484 iter: 3 x= -0.003900 g= 52.216685 f(x)= 0.034334 iter: 4 x= -0.004073 g= 35.195080 f(x)= 0.006087 iter: 5 x= -0.004082 g= 31.987243 f(x)= 0.000283 iter: 6 x= -0.004082 g= 31.833694 f(x)= 0.000001 iter: 7 x= -0.004082 g= 31.833325 f(x)= 0.000000 iter: 8 x= -0.004082 g= 31.833325 f(x)= 0.000000 The output lambda is .... -0.004082 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.0988758209 RMS(Int)= 0.8665880087 Iter 1: RMS(Cart)= 0.0033749798 RMS(Int)= 0.0014467451 Iter 2: RMS(Cart)= 0.0002326134 RMS(Int)= 0.0000723870 Iter 3: RMS(Cart)= 0.0000168512 RMS(Int)= 0.0000067676 Iter 4: RMS(Cart)= 0.0000011863 RMS(Int)= 0.0000003914 Iter 5: RMS(Cart)= 0.0000000893 RMS(Int)= 0.0000000345 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006709674 0.0000050000 NO RMS gradient 0.0005996536 0.0001000000 NO MAX gradient 0.0019998333 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1398779419 0.0040000000 NO ........................................................ Max(Bonds) 0.0078 Max(Angles) 0.70 Max(Dihed) 8.01 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0956 0.000206 -0.0003 1.0954 2. B(C 2,C 1) 1.5166 0.000909 0.0030 1.5196 3. B(H 3,C 2) 1.0930 0.000104 0.0004 1.0934 4. B(H 4,C 2) 1.0924 0.000309 -0.0001 1.0923 5. B(H 5,C 2) 1.0917 0.000063 0.0003 1.0920 6. B(C 6,C 1) 1.5256 0.000316 -0.0008 1.5248 7. B(H 7,C 6) 1.0925 0.000054 0.0001 1.0926 8. B(H 8,C 6) 1.0927 -0.000193 0.0009 1.0936 9. B(H 9,C 6) 1.0905 -0.000358 0.0017 1.0922 10. B(C 10,C 1) 1.5134 0.000732 -0.0078 1.5056 11. B(C 11,C 10) 1.3899 0.000072 -0.0004 1.3894 12. B(H 12,C 11) 1.0832 0.000068 0.0005 1.0836 13. B(C 13,C 11) 1.3886 0.000351 -0.0006 1.3880 14. B(H 14,C 13) 1.0842 0.000023 -0.0001 1.0841 15. B(C 15,C 13) 1.3830 -0.000937 0.0017 1.3847 16. B(H 16,C 15) 1.0840 0.000055 -0.0002 1.0838 17. B(C 17,C 15) 1.3870 -0.000070 0.0005 1.3875 18. B(H 18,C 17) 1.0845 0.000003 -0.0001 1.0844 19. B(C 19,C 17) 1.3826 -0.000459 0.0006 1.3832 20. B(C 19,C 10) 1.3952 0.000814 -0.0011 1.3941 21. B(H 20,C 19) 1.0852 -0.000128 0.0005 1.0858 22. A(C 2,C 1,C 10) 114.31 0.000419 -0.12 114.19 23. A(H 0,C 1,C 10) 105.08 -0.001325 0.56 105.64 24. A(C 2,C 1,C 6) 109.89 -0.001439 0.39 110.28 25. A(H 0,C 1,C 2) 108.58 0.001079 -0.70 107.89 26. A(C 6,C 1,C 10) 109.84 0.000012 0.19 110.03 27. A(H 0,C 1,C 6) 108.92 0.001384 -0.34 108.58 28. A(H 3,C 2,H 5) 106.73 -0.002000 0.66 107.39 29. A(H 4,C 2,H 5) 107.48 -0.000427 0.25 107.73 30. A(H 3,C 2,H 4) 107.33 -0.001246 0.44 107.77 31. A(C 1,C 2,H 5) 110.54 0.001525 -0.53 110.01 32. A(C 1,C 2,H 3) 112.39 0.001278 -0.42 111.97 33. A(C 1,C 2,H 4) 112.08 0.000613 -0.28 111.81 34. A(H 8,C 6,H 9) 108.06 -0.000163 0.01 108.07 35. A(H 7,C 6,H 9) 107.73 -0.000509 0.23 107.96 36. A(C 1,C 6,H 9) 112.10 0.000874 -0.25 111.85 37. A(H 7,C 6,H 8) 107.86 0.000058 -0.02 107.84 38. A(C 1,C 6,H 8) 110.28 -0.000249 -0.00 110.28 39. A(C 1,C 6,H 7) 110.66 -0.000045 0.04 110.70 40. A(C 1,C 10,C 19) 119.13 0.000790 -0.16 118.97 41. A(C 11,C 10,C 19) 117.46 -0.000977 0.20 117.67 42. A(C 1,C 10,C 11) 123.40 0.000189 -0.04 123.37 43. A(H 12,C 11,C 13) 118.68 -0.000443 0.12 118.81 44. A(C 10,C 11,C 13) 121.22 0.000555 -0.11 121.10 45. A(C 10,C 11,H 12) 120.10 -0.000112 -0.01 120.09 46. A(H 14,C 13,C 15) 119.97 -0.000097 0.04 120.01 47. A(C 11,C 13,C 15) 120.47 -0.000004 0.01 120.47 48. A(C 11,C 13,H 14) 119.56 0.000102 -0.05 119.51 49. A(H 16,C 15,C 17) 120.42 0.000135 -0.03 120.39 50. A(C 13,C 15,C 17) 119.11 -0.000114 0.02 119.13 51. A(C 13,C 15,H 16) 120.46 -0.000020 0.01 120.48 52. A(C 15,C 17,H 18) 120.16 -0.000213 0.07 120.23 53. A(H 18,C 17,C 19) 119.72 -0.000074 0.00 119.73 54. A(C 15,C 17,C 19) 120.11 0.000287 -0.07 120.04 55. A(C 17,C 19,H 20) 118.99 -0.000757 0.20 119.19 56. A(C 10,C 19,H 20) 119.38 0.000501 -0.15 119.23 57. A(C 10,C 19,C 17) 121.63 0.000255 -0.05 121.58 58. D(H 5,C 2,C 1,C 6) -58.67 -0.001185 0.48 -58.19 59. D(H 3,C 2,C 1,H 0) -58.76 0.000954 -0.32 -59.09 60. D(H 4,C 2,C 1,C 6) 61.21 -0.000276 0.23 61.44 61. D(H 3,C 2,C 1,C 10) 58.18 0.000278 -0.15 58.03 62. D(H 4,C 2,C 1,C 10) -62.81 0.000533 -0.21 -63.02 63. D(H 3,C 2,C 1,C 6) -177.80 -0.000532 0.29 -177.51 64. D(H 4,C 2,C 1,H 0) -179.75 0.001209 -0.38 -180.13 65. D(H 5,C 2,C 1,C 10) 177.31 -0.000375 0.04 177.35 66. D(H 5,C 2,C 1,H 0) 60.37 0.000301 -0.13 60.23 67. D(H 8,C 6,C 1,C 2) -62.16 0.000677 -0.25 -62.41 68. D(H 8,C 6,C 1,H 0) 179.01 -0.000618 0.59 179.60 69. D(H 7,C 6,C 1,C 10) -176.31 0.000075 -0.00 -176.31 70. D(H 7,C 6,C 1,C 2) 57.11 0.000562 -0.24 56.86 71. D(H 8,C 6,C 1,C 10) 64.43 0.000191 -0.01 64.42 72. D(H 7,C 6,C 1,H 0) -61.73 -0.000733 0.60 -61.12 73. D(H 9,C 6,C 1,C 10) -56.02 -0.000014 0.15 -55.87 74. D(H 9,C 6,C 1,C 2) 177.40 0.000473 -0.09 177.30 75. D(H 9,C 6,C 1,H 0) 58.56 -0.000822 0.75 59.32 76. D(C 19,C 10,C 1,C 6) 75.49 0.000455 5.67 81.17 77. D(C 19,C 10,C 1,C 2) -160.46 -0.001131 6.24 -154.22 78. D(C 19,C 10,C 1,H 0) -41.52 -0.000450 5.68 -35.83 79. D(C 11,C 10,C 1,C 6) -104.21 0.000094 7.45 -96.76 80. D(C 11,C 10,C 1,C 2) 19.84 -0.001491 8.01 27.85 81. D(C 11,C 10,C 1,H 0) 138.78 -0.000811 7.46 146.24 82. D(C 13,C 11,C 10,C 19) -0.74 0.000087 -0.01 -0.75 83. D(C 13,C 11,C 10,C 1) 178.96 0.000447 -1.77 177.19 84. D(H 12,C 11,C 10,C 19) 179.51 0.000028 0.12 179.63 85. D(H 12,C 11,C 10,C 1) -0.78 0.000388 -1.64 -2.42 86. D(C 15,C 13,C 11,C 10) 0.54 -0.000051 0.06 0.60 87. D(H 14,C 13,C 11,H 12) -0.04 0.000069 -0.23 -0.27 88. D(H 14,C 13,C 11,C 10) -179.79 0.000010 -0.10 -179.89 89. D(C 15,C 13,C 11,H 12) -179.71 0.000008 -0.07 -179.78 90. D(C 17,C 15,C 13,H 14) -179.72 -0.000067 0.12 -179.60 91. D(C 17,C 15,C 13,C 11) -0.05 -0.000005 -0.05 -0.10 92. D(H 16,C 15,C 13,H 14) -0.09 -0.000001 0.00 -0.09 93. D(H 16,C 15,C 13,C 11) 179.58 0.000061 -0.16 179.42 94. D(C 19,C 17,C 15,H 16) -179.84 -0.000031 0.09 -179.75 95. D(C 19,C 17,C 15,C 13) -0.20 0.000034 -0.03 -0.23 96. D(H 18,C 17,C 15,H 16) -0.12 -0.000052 0.18 0.05 97. D(H 18,C 17,C 15,C 13) 179.51 0.000014 0.06 179.57 98. D(H 20,C 19,C 17,H 18) -0.21 -0.000111 0.43 0.22 99. D(C 10,C 19,C 17,H 18) -179.74 0.000017 -0.00 -179.74 100. D(C 10,C 19,C 17,C 15) -0.02 -0.000004 0.08 0.06 101. D(H 20,C 19,C 10,C 11) -179.04 0.000075 -0.50 -179.54 102. D(H 20,C 19,C 10,C 1) 1.24 -0.000267 1.20 2.44 103. D(H 20,C 19,C 17,C 15) 179.51 -0.000132 0.51 180.02 104. D(C 17,C 19,C 10,C 11) 0.49 -0.000059 -0.06 0.43 105. D(C 17,C 19,C 10,C 1) -179.23 -0.000402 1.64 -177.60 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.550018 -0.778777 -0.384722 C -0.279080 0.246334 -0.659678 C 0.972404 0.622166 0.116021 H 0.818835 0.557009 1.196670 H 1.301936 1.638035 -0.113169 H 1.788218 -0.057371 -0.139118 C -0.004612 0.290595 -2.158868 H 0.827952 -0.367519 -2.418728 H 0.262357 1.305767 -2.465635 H -0.874737 -0.021283 -2.740738 C -1.484073 1.087065 -0.331152 C -1.400454 2.398849 0.119180 H -0.431905 2.854606 0.287822 C -2.543308 3.150829 0.353325 H -2.447961 4.172594 0.702753 C -3.798573 2.601465 0.153451 H -4.691113 3.185533 0.345230 C -3.899401 1.289323 -0.286184 H -4.873549 0.839024 -0.441900 C -2.755587 0.548713 -0.523681 H -2.850581 -0.476755 -0.867688 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.039384 -1.471676 -0.727020 1 C 6.0000 0 12.011 -0.527385 0.465505 -1.246610 2 C 6.0000 0 12.011 1.837577 1.175723 0.219248 3 H 1.0000 0 1.008 1.547374 1.052594 2.261379 4 H 1.0000 0 1.008 2.460302 3.095438 -0.213859 5 H 1.0000 0 1.008 3.379242 -0.108415 -0.262895 6 C 6.0000 0 12.011 -0.008715 0.549146 -4.079669 7 H 1.0000 0 1.008 1.564602 -0.694511 -4.570733 8 H 1.0000 0 1.008 0.495782 2.467541 -4.659376 9 H 1.0000 0 1.008 -1.653013 -0.040219 -5.179245 10 C 6.0000 0 12.011 -2.804491 2.054255 -0.625787 11 C 6.0000 0 12.011 -2.646475 4.533168 0.225218 12 H 1.0000 0 1.008 -0.816182 5.394423 0.543905 13 C 6.0000 0 12.011 -4.806155 5.954203 0.667688 14 H 1.0000 0 1.008 -4.625976 7.885060 1.328011 15 C 6.0000 0 12.011 -7.178262 4.916055 0.289980 16 H 1.0000 0 1.008 -8.864919 6.019784 0.652389 17 C 6.0000 0 12.011 -7.368799 2.436467 -0.540809 18 H 1.0000 0 1.008 -9.209672 1.585527 -0.835070 19 C 6.0000 0 12.011 -5.207304 1.036917 -0.989614 20 H 1.0000 0 1.008 -5.386817 -0.900936 -1.639692 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.095382260336 0.00000000 0.00000000 C 2 1 0 1.519595190029 107.88030442 0.00000000 H 3 2 1 1.093449512257 111.96783600 300.91379165 H 3 2 1 1.092295453079 111.80012746 179.86738959 H 3 2 1 1.091979263821 110.00510528 60.23390799 C 2 1 3 1.524750290999 108.57197277 119.50231150 H 7 2 1 1.092613445909 110.70319207 298.86901188 H 7 2 1 1.093595697621 110.28565085 179.60011613 H 7 2 1 1.092226388655 111.84608396 59.31018825 C 2 1 3 1.505577663875 105.65541898 237.49097645 C 11 2 1 1.389449332874 123.35009626 146.24150992 H 12 11 2 1.083624382965 120.08650492 357.57624624 C 12 11 2 1.387952298428 121.10641271 177.18542313 H 14 12 11 1.084064177305 119.51230811 180.11208957 C 14 12 11 1.384716897347 120.47320356 0.60511945 H 16 14 12 1.083763431585 120.47835705 179.41881509 C 16 14 12 1.387501594990 119.13025660 359.90192068 H 18 16 14 1.084426279077 120.22948481 179.57072280 C 18 16 14 1.383191420844 120.04408947 359.77289660 H 20 18 16 1.085793727185 119.19211503 180.01599725 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.069972483990 0.00000000 0.00000000 C 2 1 0 2.871618743578 107.88030442 0.00000000 H 3 2 1 2.066320119436 111.96783600 300.91379165 H 3 2 1 2.064139263648 111.80012746 179.86738959 H 3 2 1 2.063541752542 110.00510528 60.23390799 C 2 1 3 2.881360472604 108.57197277 119.50231150 H 7 2 1 2.064740183009 110.70319207 298.86901188 H 7 2 1 2.066596369739 110.28565085 179.60011613 H 7 2 1 2.064008750800 111.84608396 59.31018825 C 2 1 3 2.845129458072 105.65541898 237.49097645 C 11 2 1 2.625678716091 123.35009626 146.24150992 H 12 11 2 2.047753315843 120.08650492 357.57624624 C 12 11 2 2.622849730976 121.10641271 177.18542313 H 14 12 11 2.048584406700 119.51230811 180.11208957 C 14 12 11 2.616735709000 120.47320356 0.60511945 H 16 14 12 2.048016079654 120.47835705 179.41881509 C 16 14 12 2.621998024910 119.13025660 359.90192068 H 18 16 14 2.049268679882 120.22948481 179.57072280 C 18 16 14 2.613852976184 120.04408947 359.77289660 H 20 18 16 2.051852782309 119.19211503 180.01599725 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.774e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22294 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22294 Total number of batches ... 361 Average number of points per batch ... 61 Average number of grid points per atom ... 1062 Average number of shells per batch ... 104.28 (70.94%) Average number of basis functions per batch ... 254.06 (72.38%) Average number of large shells per batch ... 83.30 (79.88%) Average number of large basis fcns per batch ... 200.83 (79.05%) Maximum spatial batch extension ... 11.36, 13.63, 14.81 au Average spatial batch extension ... 0.32, 0.32, 0.32 au Time for grid setup = 0.095 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) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8332 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8332 Total number of batches ... 141 Average number of points per batch ... 59 Average number of grid points per atom ... 397 Average number of shells per batch ... 107.79 (73.33%) Average number of basis functions per batch ... 263.68 (75.12%) Average number of large shells per batch ... 88.11 (81.74%) Average number of large basis fcns per batch ... 214.11 (81.20%) Maximum spatial batch extension ... 8.77, 13.69, 16.85 au Average spatial batch extension ... 0.38, 0.47, 0.49 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10622 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10622 Total number of batches ... 175 Average number of points per batch ... 60 Average number of grid points per atom ... 506 Average number of shells per batch ... 108.61 (73.88%) Average number of basis functions per batch ... 265.30 (75.59%) Average number of large shells per batch ... 88.30 (81.31%) Average number of large basis fcns per batch ... 214.30 (80.78%) Maximum spatial batch extension ... 9.21, 15.15, 15.79 au Average spatial batch extension ... 0.38, 0.43, 0.47 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19415 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19415 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 925 Average number of shells per batch ... 103.90 (70.68%) Average number of basis functions per batch ... 252.00 (71.79%) Average number of large shells per batch ... 82.59 (79.48%) Average number of large basis fcns per batch ... 198.68 (78.84%) Maximum spatial batch extension ... 13.17, 16.10, 14.67 au Average spatial batch extension ... 0.39, 0.39, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.334 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.1s) GEPOL surface points ... 680 GEPOL Volume ... 1153.5947 GEPOL Surface-area ... 629.3729 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 -349.4965263580 0.000000000000 0.00141553 0.00004023 0.0076928 0.013382177 1 -349.4981098592 -0.001583501184 0.00194807 0.00005766 0.0069785 0.012088465 2 -349.5007134875 -0.002603628361 0.00324753 0.00009271 0.0055996 0.009678887 3 -349.5036951451 -0.002981657594 0.00504359 0.00013928 0.0034034 0.005810162 *** 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 -349.50538029 -0.0016851412 0.000056 0.000056 0.000143 0.000003 *** Restarting incremental Fock matrix formation *** 5 -349.50538034 -0.0000000555 0.000036 0.000160 0.000226 0.000005 6 -349.50538030 0.0000000387 0.000065 0.000110 0.000084 0.000001 7 -349.50538037 -0.0000000647 0.000007 0.000027 0.000015 0.000000 8 -349.50538037 0.0000000014 0.000011 0.000018 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86561 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86561 Total number of batches ... 1363 Average number of points per batch ... 63 Average number of grid points per atom ... 4122 Average number of shells per batch ... 98.08 (66.72%) Average number of basis functions per batch ... 238.03 (67.82%) Average number of large shells per batch ... 76.83 (78.33%) Average number of large basis fcns per batch ... 183.90 (77.26%) Maximum spatial batch extension ... 13.31, 14.03, 15.34 au Average spatial batch extension ... 0.23, 0.24, 0.24 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000499307 Integrated number of electrons ... 66.000087926 Previous integrated no of electrons ... 65.996096872 Old exchange energy = -5.918483403 Eh New exchange energy = -5.918488092 Eh Exchange energy change after final integration = -0.000004688 Eh Total energy after final integration = -349.505884359 Eh Final COS-X integration done in = 4.492 sec Total Energy : -349.50588436 Eh -9510.53862 eV Last Energy change ... 2.3189e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.505884359021 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : -0.001485722 0.000863621 0.001692430 2 C : -0.001584049 -0.002025246 -0.001576653 3 C : 0.000358607 0.002074333 -0.001897427 4 H : 0.000794668 -0.000167130 0.000602331 5 H : -0.000529954 0.000814830 0.000605473 6 H : 0.000154590 -0.000590951 0.000618406 7 C : -0.000461350 0.001017709 0.000658024 8 H : 0.000103709 0.000030801 -0.000184459 9 H : 0.000107917 0.000376978 0.000122140 10 H : -0.000305082 -0.000214654 -0.000653706 11 C : 0.002800244 0.000142563 -0.000272113 12 C : -0.000469636 -0.001421491 0.000407735 13 H : 0.000213114 0.000198705 -0.000072455 14 C : -0.000061457 0.000317572 0.000152555 15 H : 0.000012659 -0.000097373 -0.000031140 16 C : -0.000370477 0.000488662 0.000337527 17 H : -0.000017624 -0.000076158 0.000081776 18 C : 0.000204316 -0.000878869 -0.000284467 19 H : 0.000058955 -0.000084775 0.000014950 20 C : 0.000154825 0.000393343 -0.000610744 21 H : -0.000343135 -0.000035133 -0.000156132 Difference to translation invariance: : -0.0006648825 0.0011273368 -0.0004459482 Norm of the cartesian gradient ... 0.0064166300 RMS gradient ... 0.0008084194 MAX gradient ... 0.0028002438 ------- TIMINGS ------- Total SCF gradient time ... 9.135 sec One electron gradient .... 0.096 sec ( 1.1%) Prescreening matrices .... 0.140 sec ( 1.5%) RI-J Coulomb gradient .... 0.875 sec ( 9.6%) COSX gradient .... 4.565 sec ( 50.0%) XC gradient .... 2.588 sec ( 28.3%) CPCM gradient .... 0.493 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.015 sec ( 0.2%) Potential .... 0.478 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.505884359 Eh Current gradient norm .... 0.006416630 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 .... 0.825480845 Lowest eigenvalues of augmented Hessian: -0.001058568 0.002030630 0.009631791 0.015411697 0.023455475 Length of the computed step .... 0.683759212 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001059 iter: 1 x= -0.001910 g= 443.473401 f(x)= 0.377527 iter: 2 x= -0.002830 g= 160.188389 f(x)= 0.147356 iter: 3 x= -0.003509 g= 71.096681 f(x)= 0.048286 iter: 4 x= -0.003743 g= 43.814776 f(x)= 0.010257 iter: 5 x= -0.003763 g= 37.702563 f(x)= 0.000739 iter: 6 x= -0.003763 g= 37.243538 f(x)= 0.000005 iter: 7 x= -0.003763 g= 37.240725 f(x)= 0.000000 iter: 8 x= -0.003763 g= 37.240725 f(x)= 0.000000 The output lambda is .... -0.003763 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.1003091618 RMS(Int)= 0.0292343020 Iter 1: RMS(Cart)= 0.0032382445 RMS(Int)= 0.0014702907 Iter 2: RMS(Cart)= 0.0002040419 RMS(Int)= 0.0000615816 Iter 3: RMS(Cart)= 0.0000138365 RMS(Int)= 0.0000060846 Iter 4: RMS(Cart)= 0.0000008788 RMS(Int)= 0.0000002812 Iter 5: RMS(Cart)= 0.0000000626 RMS(Int)= 0.0000000267 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003135671 0.0000050000 NO RMS gradient 0.0004839899 0.0001000000 NO MAX gradient 0.0028985614 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1331983282 0.0040000000 NO ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.54 Max(Dihed) 7.63 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0954 0.000072 -0.0002 1.0952 2. B(C 2,C 1) 1.5196 0.001196 0.0002 1.5198 3. B(H 3,C 2) 1.0934 0.000568 -0.0005 1.0929 4. B(H 4,C 2) 1.0923 0.000365 -0.0002 1.0921 5. B(H 5,C 2) 1.0920 0.000390 -0.0003 1.0917 6. B(C 6,C 1) 1.5248 -0.000225 -0.0003 1.5244 7. B(H 7,C 6) 1.0926 0.000188 -0.0002 1.0924 8. B(H 8,C 6) 1.0936 0.000228 0.0002 1.0938 9. B(H 9,C 6) 1.0922 0.000625 0.0000 1.0922 10. B(C 10,C 1) 1.5056 -0.002899 -0.0002 1.5054 11. B(C 11,C 10) 1.3894 -0.000980 0.0005 1.3900 12. B(H 12,C 11) 1.0836 0.000292 0.0001 1.0837 13. B(C 13,C 11) 1.3880 0.000184 -0.0006 1.3874 14. B(H 14,C 13) 1.0841 -0.000112 0.0001 1.0842 15. B(C 15,C 13) 1.3847 0.000203 0.0008 1.3856 16. B(H 16,C 15) 1.0838 -0.000055 -0.0000 1.0837 17. B(C 17,C 15) 1.3875 0.000582 -0.0003 1.3872 18. B(H 18,C 17) 1.0844 -0.000051 0.0000 1.0845 19. B(C 19,C 17) 1.3832 -0.000428 0.0009 1.3841 20. B(C 19,C 10) 1.3941 0.000056 -0.0010 1.3932 21. B(H 20,C 19) 1.0858 0.000125 0.0001 1.0859 22. A(C 2,C 1,C 10) 114.18 -0.000343 -0.04 114.14 23. A(H 0,C 1,C 10) 105.66 -0.000689 0.49 106.14 24. A(C 2,C 1,C 6) 110.27 -0.000438 0.43 110.70 25. A(H 0,C 1,C 2) 107.88 0.000555 -0.54 107.34 26. A(C 6,C 1,C 10) 110.02 0.000147 0.05 110.08 27. A(H 0,C 1,C 6) 108.57 0.000846 -0.42 108.15 28. A(H 3,C 2,H 5) 107.38 -0.000874 0.53 107.91 29. A(H 4,C 2,H 5) 107.72 0.000472 0.05 107.76 30. A(H 3,C 2,H 4) 107.77 -0.000542 0.34 108.11 31. A(C 1,C 2,H 5) 110.01 0.000172 -0.33 109.67 32. A(C 1,C 2,H 3) 111.97 0.000842 -0.39 111.58 33. A(C 1,C 2,H 4) 111.80 -0.000122 -0.13 111.67 34. A(H 8,C 6,H 9) 108.07 0.000040 -0.04 108.03 35. A(H 7,C 6,H 9) 107.96 -0.000269 0.18 108.14 36. A(C 1,C 6,H 9) 111.85 0.000556 -0.29 111.56 37. A(H 7,C 6,H 8) 107.84 0.000061 0.02 107.87 38. A(C 1,C 6,H 8) 110.29 -0.000399 0.10 110.39 39. A(C 1,C 6,H 7) 110.70 0.000000 0.02 110.73 40. A(C 1,C 10,C 19) 118.96 -0.000535 0.06 119.02 41. A(C 11,C 10,C 19) 117.66 0.000126 0.16 117.82 42. A(C 1,C 10,C 11) 123.35 0.000411 -0.25 123.10 43. A(H 12,C 11,C 13) 118.81 -0.000057 0.10 118.90 44. A(C 10,C 11,C 13) 121.11 0.000167 -0.11 121.00 45. A(C 10,C 11,H 12) 120.09 -0.000109 0.01 120.10 46. A(H 14,C 13,C 15) 120.01 0.000151 0.00 120.02 47. A(C 11,C 13,C 15) 120.47 -0.000077 0.00 120.48 48. A(C 11,C 13,H 14) 119.51 -0.000074 -0.01 119.51 49. A(H 16,C 15,C 17) 120.39 0.000137 -0.04 120.35 50. A(C 13,C 15,C 17) 119.13 -0.000254 0.06 119.19 51. A(C 13,C 15,H 16) 120.48 0.000118 -0.02 120.46 52. A(C 15,C 17,H 18) 120.23 0.000100 0.02 120.25 53. A(H 18,C 17,C 19) 119.73 -0.000064 0.02 119.74 54. A(C 15,C 17,C 19) 120.04 -0.000036 -0.04 120.01 55. A(C 17,C 19,H 20) 119.19 -0.000386 0.20 119.40 56. A(C 10,C 19,H 20) 119.23 0.000310 -0.13 119.10 57. A(C 10,C 19,C 17) 121.58 0.000076 -0.07 121.51 58. D(H 5,C 2,C 1,C 6) -58.19 -0.000747 0.44 -57.75 59. D(H 3,C 2,C 1,H 0) -59.09 0.000797 -0.33 -59.42 60. D(H 4,C 2,C 1,C 6) 61.45 -0.000118 0.19 61.64 61. D(H 3,C 2,C 1,C 10) 58.02 0.000106 -0.12 57.91 62. D(H 4,C 2,C 1,C 10) -63.02 0.000295 -0.18 -63.20 63. D(H 3,C 2,C 1,C 6) -177.51 -0.000306 0.25 -177.25 64. D(H 4,C 2,C 1,H 0) 179.87 0.000985 -0.40 179.47 65. D(H 5,C 2,C 1,C 10) 177.34 -0.000334 0.07 177.41 66. D(H 5,C 2,C 1,H 0) 60.23 0.000356 -0.15 60.08 67. D(H 8,C 6,C 1,C 2) -62.41 0.000629 -0.30 -62.71 68. D(H 8,C 6,C 1,H 0) 179.60 -0.000296 0.37 179.97 69. D(H 7,C 6,C 1,C 10) -176.31 -0.000206 0.10 -176.21 70. D(H 7,C 6,C 1,C 2) 56.86 0.000449 -0.19 56.68 71. D(H 8,C 6,C 1,C 10) 64.42 -0.000027 -0.02 64.40 72. D(H 7,C 6,C 1,H 0) -61.13 -0.000476 0.48 -60.65 73. D(H 9,C 6,C 1,C 10) -55.87 -0.000174 0.16 -55.71 74. D(H 9,C 6,C 1,C 2) 177.30 0.000482 -0.13 177.17 75. D(H 9,C 6,C 1,H 0) 59.31 -0.000443 0.54 59.85 76. D(C 19,C 10,C 1,C 6) 81.17 -0.000062 6.28 87.45 77. D(C 19,C 10,C 1,C 2) -154.23 -0.000785 6.85 -147.37 78. D(C 19,C 10,C 1,H 0) -35.84 -0.000750 6.48 -29.36 79. D(C 11,C 10,C 1,C 6) -96.75 -0.000110 7.06 -89.69 80. D(C 11,C 10,C 1,C 2) 27.86 -0.000833 7.63 35.49 81. D(C 11,C 10,C 1,H 0) 146.24 -0.000799 7.26 153.50 82. D(C 13,C 11,C 10,C 19) -0.76 0.000057 -0.12 -0.88 83. D(C 13,C 11,C 10,C 1) 177.19 0.000092 -0.89 176.30 84. D(H 12,C 11,C 10,C 19) 179.63 0.000071 -0.14 179.50 85. D(H 12,C 11,C 10,C 1) -2.42 0.000106 -0.91 -3.33 86. D(C 15,C 13,C 11,C 10) 0.61 0.000004 -0.02 0.58 87. D(H 14,C 13,C 11,H 12) -0.27 -0.000006 -0.05 -0.33 88. D(H 14,C 13,C 11,C 10) -179.89 0.000008 -0.07 -179.96 89. D(C 15,C 13,C 11,H 12) -179.78 -0.000010 -0.01 -179.79 90. D(C 17,C 15,C 13,H 14) -179.60 -0.000064 0.19 -179.41 91. D(C 17,C 15,C 13,C 11) -0.10 -0.000061 0.14 0.05 92. D(H 16,C 15,C 13,H 14) -0.09 -0.000015 0.05 -0.03 93. D(H 16,C 15,C 13,C 11) 179.42 -0.000013 0.01 179.43 94. D(C 19,C 17,C 15,H 16) -179.74 0.000009 0.02 -179.73 95. D(C 19,C 17,C 15,C 13) -0.23 0.000057 -0.12 -0.35 96. D(H 18,C 17,C 15,H 16) 0.05 -0.000003 0.07 0.12 97. D(H 18,C 17,C 15,C 13) 179.57 0.000045 -0.07 179.50 98. D(H 20,C 19,C 17,H 18) 0.22 0.000015 0.14 0.36 99. D(C 10,C 19,C 17,H 18) -179.74 0.000020 -0.07 -179.82 100. D(C 10,C 19,C 17,C 15) 0.06 0.000008 -0.02 0.03 101. D(H 20,C 19,C 10,C 11) -179.53 -0.000059 -0.07 -179.60 102. D(H 20,C 19,C 10,C 1) 2.44 -0.000112 0.65 3.09 103. D(H 20,C 19,C 17,C 15) -179.98 0.000003 0.19 -179.79 104. D(C 17,C 19,C 10,C 11) 0.43 -0.000063 0.15 0.57 105. D(C 17,C 19,C 10,C 1) -177.61 -0.000116 0.87 -176.74 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.563389 -0.790401 -0.467963 C -0.283800 0.247134 -0.679643 C 0.949583 0.562143 0.150561 H 0.757348 0.437360 1.219200 H 1.296698 1.584342 -0.014751 H 1.761033 -0.113920 -0.125700 C 0.024920 0.361625 -2.168104 H 0.855265 -0.293198 -2.442275 H 0.308827 1.387266 -2.420592 H -0.838627 0.089832 -2.779162 C -1.487299 1.083500 -0.335752 C -1.400787 2.417349 0.045557 H -0.431377 2.888435 0.158827 C -2.543129 3.169080 0.279558 H -2.447557 4.207756 0.575311 C -3.798918 2.598439 0.148611 H -4.690893 3.183297 0.340471 C -3.900920 1.264624 -0.218779 H -4.874919 0.798331 -0.318434 C -2.756922 0.522791 -0.456665 H -2.848384 -0.519584 -0.747086 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.064652 -1.493641 -0.884321 1 C 6.0000 0 12.011 -0.536305 0.467016 -1.284340 2 C 6.0000 0 12.011 1.794452 1.062296 0.284518 3 H 1.0000 0 1.008 1.431181 0.826491 2.303953 4 H 1.0000 0 1.008 2.450404 2.993972 -0.027874 5 H 1.0000 0 1.008 3.327869 -0.215277 -0.237539 6 C 6.0000 0 12.011 0.047093 0.683371 -4.097123 7 H 1.0000 0 1.008 1.616216 -0.554064 -4.615230 8 H 1.0000 0 1.008 0.583599 2.621552 -4.574257 9 H 1.0000 0 1.008 -1.584776 0.169758 -5.251854 10 C 6.0000 0 12.011 -2.810588 2.047518 -0.634478 11 C 6.0000 0 12.011 -2.647105 4.568127 0.086090 12 H 1.0000 0 1.008 -0.815185 5.458351 0.300140 13 C 6.0000 0 12.011 -4.805818 5.988693 0.528288 14 H 1.0000 0 1.008 -4.625213 7.951507 1.087181 15 C 6.0000 0 12.011 -7.178915 4.910338 0.280834 16 H 1.0000 0 1.008 -8.864502 6.015560 0.643397 17 C 6.0000 0 12.011 -7.371671 2.389792 -0.413433 18 H 1.0000 0 1.008 -9.212262 1.508627 -0.601754 19 C 6.0000 0 12.011 -5.209828 0.987932 -0.862971 20 H 1.0000 0 1.008 -5.382666 -0.981871 -1.411789 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.095197465972 0.00000000 0.00000000 C 2 1 0 1.519770982158 107.33494359 0.00000000 H 3 2 1 1.092938209513 111.57481216 300.58003297 H 3 2 1 1.092111291227 111.67007872 179.46786776 H 3 2 1 1.091710263564 109.67133855 60.08319305 C 2 1 3 1.524444923496 108.15365787 119.47312507 H 7 2 1 1.092444037385 110.72937224 299.34936522 H 7 2 1 1.093751846796 110.38886229 179.96378777 H 7 2 1 1.092234539921 111.55840316 59.84621396 C 2 1 3 1.505383082817 106.14602131 237.56988442 C 11 2 1 1.389975924969 123.09702155 153.49275003 H 12 11 2 1.083747531371 120.09767448 356.67465880 C 12 11 2 1.387372161869 120.99619332 176.30216175 H 14 12 11 1.084182983285 119.50655410 180.04211208 C 14 12 11 1.385562979498 120.47555124 0.58272495 H 16 14 12 1.083737754399 120.46239392 179.42492499 C 16 14 12 1.387242937027 119.18669327 0.04506658 H 18 16 14 1.084450874766 120.25149819 179.50057160 C 18 16 14 1.384065139762 120.00541492 359.65142953 H 20 18 16 1.085935066538 119.39526421 180.21204598 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.069623273252 0.00000000 0.00000000 C 2 1 0 2.871950942559 107.33494359 0.00000000 H 3 2 1 2.065353897278 111.57481216 300.58003297 H 3 2 1 2.063791248182 111.67007872 179.46786776 H 3 2 1 2.063033415726 109.67133855 60.08319305 C 2 1 3 2.880783411654 108.15365787 119.47312507 H 7 2 1 2.064420047294 110.72937224 299.34936522 H 7 2 1 2.066891448915 110.38886229 179.96378777 H 7 2 1 2.064024154460 111.55840316 59.84621396 C 2 1 3 2.844761753162 106.14602131 237.56988442 C 11 2 1 2.626673830936 123.09702155 153.49275003 H 12 11 2 2.047986032605 120.09767448 356.67465880 C 12 11 2 2.621753431759 120.99619332 176.30216175 H 14 12 11 2.048808917466 119.50655410 180.04211208 C 14 12 11 2.618334572552 120.47555124 0.58272495 H 16 14 12 2.047967556806 120.46239392 179.42492499 C 16 14 12 2.621509232197 119.18669327 0.04506658 H 18 16 14 2.049315158999 120.25149819 179.50057160 C 18 16 14 2.615504065657 120.00541492 359.65142953 H 20 18 16 2.052119874978 119.39526421 180.21204598 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.791e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22281 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22281 Total number of batches ... 361 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 104.21 (70.89%) Average number of basis functions per batch ... 253.53 (72.23%) Average number of large shells per batch ... 82.96 (79.60%) Average number of large basis fcns per batch ... 199.55 (78.71%) Maximum spatial batch extension ... 11.38, 14.10, 15.45 au Average spatial batch extension ... 0.32, 0.37, 0.35 au Time for grid setup = 0.086 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8330 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8330 Total number of batches ... 139 Average number of points per batch ... 59 Average number of grid points per atom ... 397 Average number of shells per batch ... 107.79 (73.33%) Average number of basis functions per batch ... 263.16 (74.97%) Average number of large shells per batch ... 87.37 (81.05%) Average number of large basis fcns per batch ... 211.26 (80.28%) Maximum spatial batch extension ... 8.71, 14.08, 14.14 au Average spatial batch extension ... 0.43, 0.55, 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) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10630 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10630 Total number of batches ... 174 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 108.65 (73.91%) Average number of basis functions per batch ... 265.78 (75.72%) Average number of large shells per batch ... 88.70 (81.63%) Average number of large basis fcns per batch ... 214.87 (80.84%) Maximum spatial batch extension ... 9.04, 15.10, 15.38 au Average spatial batch extension ... 0.36, 0.41, 0.43 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19418 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19418 Total number of batches ... 314 Average number of points per batch ... 61 Average number of grid points per atom ... 925 Average number of shells per batch ... 104.44 (71.05%) Average number of basis functions per batch ... 254.24 (72.43%) Average number of large shells per batch ... 83.17 (79.64%) Average number of large basis fcns per batch ... 200.54 (78.88%) Maximum spatial batch extension ... 9.52, 13.18, 14.86 au Average spatial batch extension ... 0.33, 0.38, 0.36 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.317 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 649 GEPOL Volume ... 1152.8026 GEPOL Surface-area ... 632.0463 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 -349.4969283712 0.000000000000 0.00136250 0.00004150 0.0080168 0.013436983 1 -349.4985433996 -0.001615028423 0.00194363 0.00005943 0.0072681 0.012138923 2 -349.5012018753 -0.002658475740 0.00341267 0.00009476 0.0058560 0.009717412 3 -349.5042463200 -0.003044444629 0.00510682 0.00014333 0.0035155 0.005832174 *** 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 -349.50596319 -0.0017168667 0.000044 0.000044 0.000296 0.000004 *** Restarting incremental Fock matrix formation *** 5 -349.50596321 -0.0000000246 0.000016 0.000073 0.000191 0.000004 6 -349.50596318 0.0000000294 0.000029 0.000053 0.000041 0.000001 7 -349.50596323 -0.0000000494 0.000005 0.000020 0.000010 0.000000 8 -349.50596323 -0.0000000004 0.000008 0.000013 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86538 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86538 Total number of batches ... 1362 Average number of points per batch ... 63 Average number of grid points per atom ... 4121 Average number of shells per batch ... 98.80 (67.21%) Average number of basis functions per batch ... 239.76 (68.31%) Average number of large shells per batch ... 77.38 (78.33%) Average number of large basis fcns per batch ... 185.01 (77.16%) Maximum spatial batch extension ... 11.41, 19.64, 19.15 au Average spatial batch extension ... 0.22, 0.24, 0.24 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000176123 Integrated number of electrons ... 66.000185283 Previous integrated no of electrons ... 65.998917947 Old exchange energy = -5.918445537 Eh New exchange energy = -5.918447220 Eh Exchange energy change after final integration = -0.000001683 Eh Total energy after final integration = -349.506141040 Eh Final COS-X integration done in = 4.526 sec Total Energy : -349.50614104 Eh -9510.54560 eV Last Energy change ... -1.8783e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.506141039754 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : -0.000315305 0.000450701 0.001348272 2 C : -0.001651503 -0.000645027 -0.001916227 3 C : 0.000973160 0.001417327 -0.000137781 4 H : 0.000117157 -0.000129399 0.000403990 5 H : -0.000583672 0.000466199 0.000185834 6 H : -0.000281863 -0.000595945 -0.000165148 7 C : -0.000453208 0.000224696 0.000568993 8 H : 0.000117255 0.000143266 -0.000095795 9 H : 0.000079190 0.000472965 0.000148409 10 H : -0.000442367 0.000006442 -0.000349991 11 C : 0.002143653 0.001165671 0.000296434 12 C : 0.000016813 -0.001161554 0.000306711 13 H : 0.000058230 0.000096605 0.000053968 14 C : 0.000091252 0.000232987 -0.000026784 15 H : 0.000091870 -0.000123593 0.000033797 16 C : -0.000533409 0.000628797 0.000123874 17 H : -0.000026637 -0.000135222 0.000120182 18 C : -0.000052005 -0.000894498 -0.000251323 19 H : 0.000087298 -0.000111635 0.000001075 20 C : 0.000228673 0.000033507 -0.000625802 21 H : -0.000137629 -0.000109137 -0.000125384 Difference to translation invariance: : -0.0004730466 0.0014331512 -0.0001026977 Norm of the cartesian gradient ... 0.0049038508 RMS gradient ... 0.0006178271 MAX gradient ... 0.0021436528 ------- TIMINGS ------- Total SCF gradient time ... 9.121 sec One electron gradient .... 0.095 sec ( 1.0%) Prescreening matrices .... 0.140 sec ( 1.5%) RI-J Coulomb gradient .... 0.870 sec ( 9.5%) COSX gradient .... 4.605 sec ( 50.5%) XC gradient .... 2.553 sec ( 28.0%) CPCM gradient .... 0.475 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.014 sec ( 0.2%) Potential .... 0.461 sec ( 5.0%) ------------------------------------------------------------------------------ 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 .... 21 Number of internal coordinates .... 105 Current Energy .... -349.506141040 Eh Current gradient norm .... 0.004903851 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 .... 0.862623471 Lowest eigenvalues of augmented Hessian: -0.000713757 0.001890147 0.009642774 0.015957399 0.024011738 Length of the computed step .... 0.586404825 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000714 iter: 1 x= -0.001430 g= 354.596396 f(x)= 0.253871 iter: 2 x= -0.002107 g= 138.089460 f(x)= 0.093485 iter: 3 x= -0.002487 g= 69.851582 f(x)= 0.026567 iter: 4 x= -0.002565 g= 50.504561 f(x)= 0.003944 iter: 5 x= -0.002568 g= 47.446705 f(x)= 0.000121 iter: 6 x= -0.002568 g= 47.351018 f(x)= 0.000000 iter: 7 x= -0.002568 g= 47.350922 f(x)= 0.000000 The output lambda is .... -0.002568 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.1008901752 RMS(Int)= 0.6136001627 Iter 1: RMS(Cart)= 0.0031658603 RMS(Int)= 0.0014838608 Iter 2: RMS(Cart)= 0.0001902352 RMS(Int)= 0.0000565560 Iter 3: RMS(Cart)= 0.0000121510 RMS(Int)= 0.0000057061 Iter 4: RMS(Cart)= 0.0000007303 RMS(Int)= 0.0000002251 Iter 5: RMS(Cart)= 0.0000000474 RMS(Int)= 0.0000000223 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002566807 0.0000050000 NO RMS gradient 0.0004051180 0.0001000000 NO MAX gradient 0.0023260549 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1253034900 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.47 Max(Dihed) 7.18 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0952 0.000012 -0.0002 1.0950 2. B(C 2,C 1) 1.5198 0.000583 -0.0011 1.5187 3. B(H 3,C 2) 1.0929 0.000441 -0.0008 1.0921 4. B(H 4,C 2) 1.0921 0.000116 0.0000 1.0921 5. B(H 5,C 2) 1.0917 0.000258 -0.0004 1.0914 6. B(C 6,C 1) 1.5244 -0.000510 0.0006 1.5250 7. B(H 7,C 6) 1.0924 0.000115 -0.0002 1.0923 8. B(H 8,C 6) 1.0938 0.000298 -0.0003 1.0934 9. B(H 9,C 6) 1.0922 0.000543 -0.0005 1.0917 10. B(C 10,C 1) 1.5054 -0.002326 0.0020 1.5074 11. B(C 11,C 10) 1.3900 -0.001168 0.0014 1.3913 12. B(H 12,C 11) 1.0837 0.000116 0.0002 1.0839 13. B(C 13,C 11) 1.3874 0.000141 -0.0006 1.3868 14. B(H 14,C 13) 1.0842 -0.000130 0.0003 1.0845 15. B(C 15,C 13) 1.3856 0.000581 0.0001 1.3856 16. B(H 16,C 15) 1.0837 -0.000077 0.0001 1.0838 17. B(C 17,C 15) 1.3872 0.000694 -0.0008 1.3864 18. B(H 18,C 17) 1.0845 -0.000048 0.0001 1.0845 19. B(C 19,C 17) 1.3841 -0.000354 0.0010 1.3851 20. B(C 19,C 10) 1.3932 0.000007 -0.0010 1.3922 21. B(H 20,C 19) 1.0859 0.000179 -0.0002 1.0858 22. A(C 2,C 1,C 10) 114.13 0.000014 -0.17 113.96 23. A(H 0,C 1,C 10) 106.15 -0.000155 0.38 106.52 24. A(C 2,C 1,C 6) 110.70 0.000238 0.30 111.00 25. A(H 0,C 1,C 2) 107.33 -0.000176 -0.25 107.09 26. A(C 6,C 1,C 10) 110.07 -0.000461 0.15 110.22 27. A(H 0,C 1,C 6) 108.15 0.000572 -0.43 107.72 28. A(H 3,C 2,H 5) 107.91 0.000034 0.31 108.22 29. A(H 4,C 2,H 5) 107.76 0.000774 -0.13 107.64 30. A(H 3,C 2,H 4) 108.11 -0.000012 0.21 108.31 31. A(C 1,C 2,H 5) 109.67 -0.000741 -0.07 109.60 32. A(C 1,C 2,H 3) 111.57 0.000284 -0.29 111.29 33. A(C 1,C 2,H 4) 111.67 -0.000300 -0.02 111.65 34. A(H 8,C 6,H 9) 108.02 0.000135 -0.04 107.98 35. A(H 7,C 6,H 9) 108.14 -0.000010 0.08 108.23 36. A(C 1,C 6,H 9) 111.56 0.000098 -0.21 111.35 37. A(H 7,C 6,H 8) 107.87 0.000074 0.02 107.89 38. A(C 1,C 6,H 8) 110.39 -0.000364 0.17 110.56 39. A(C 1,C 6,H 7) 110.73 0.000075 -0.02 110.71 40. A(C 1,C 10,C 19) 119.02 -0.001425 0.37 119.39 41. A(C 11,C 10,C 19) 117.82 0.000541 0.08 117.91 42. A(C 1,C 10,C 11) 123.10 0.000880 -0.47 122.63 43. A(H 12,C 11,C 13) 118.91 0.000117 0.06 118.97 44. A(C 10,C 11,C 13) 121.00 -0.000184 -0.05 120.95 45. A(C 10,C 11,H 12) 120.10 0.000067 -0.01 120.09 46. A(H 14,C 13,C 15) 120.02 0.000161 -0.02 120.00 47. A(C 11,C 13,C 15) 120.48 0.000063 -0.03 120.44 48. A(C 11,C 13,H 14) 119.51 -0.000225 0.05 119.56 49. A(H 16,C 15,C 17) 120.35 0.000060 -0.03 120.32 50. A(C 13,C 15,C 17) 119.19 -0.000228 0.07 119.26 51. A(C 13,C 15,H 16) 120.46 0.000167 -0.04 120.42 52. A(C 15,C 17,H 18) 120.25 0.000250 -0.03 120.22 53. A(H 18,C 17,C 19) 119.74 -0.000009 0.02 119.76 54. A(C 15,C 17,C 19) 120.01 -0.000241 0.01 120.02 55. A(C 17,C 19,H 20) 119.40 -0.000166 0.18 119.58 56. A(C 10,C 19,H 20) 119.10 0.000117 -0.10 119.00 57. A(C 10,C 19,C 17) 121.51 0.000049 -0.09 121.42 58. D(H 5,C 2,C 1,C 6) -57.75 -0.000498 0.37 -57.38 59. D(H 3,C 2,C 1,H 0) -59.42 0.000481 -0.29 -59.71 60. D(H 4,C 2,C 1,C 6) 61.64 -0.000209 0.16 61.80 61. D(H 3,C 2,C 1,C 10) 57.91 0.000180 -0.10 57.80 62. D(H 4,C 2,C 1,C 10) -63.21 0.000206 -0.15 -63.35 63. D(H 3,C 2,C 1,C 6) -177.25 -0.000235 0.21 -177.04 64. D(H 4,C 2,C 1,H 0) 179.47 0.000507 -0.34 179.13 65. D(H 5,C 2,C 1,C 10) 177.41 -0.000084 0.06 177.47 66. D(H 5,C 2,C 1,H 0) 60.08 0.000217 -0.13 59.95 67. D(H 8,C 6,C 1,C 2) -62.71 0.000172 -0.23 -62.93 68. D(H 8,C 6,C 1,H 0) 179.96 -0.000089 0.17 180.13 69. D(H 7,C 6,C 1,C 10) -176.21 -0.000073 0.01 -176.19 70. D(H 7,C 6,C 1,C 2) 56.68 0.000078 -0.10 56.58 71. D(H 8,C 6,C 1,C 10) 64.41 0.000022 -0.11 64.29 72. D(H 7,C 6,C 1,H 0) -60.65 -0.000184 0.30 -60.35 73. D(H 9,C 6,C 1,C 10) -55.71 0.000031 -0.03 -55.74 74. D(H 9,C 6,C 1,C 2) 177.17 0.000182 -0.14 177.03 75. D(H 9,C 6,C 1,H 0) 59.85 -0.000080 0.25 60.10 76. D(C 19,C 10,C 1,C 6) 87.45 -0.000364 6.77 94.23 77. D(C 19,C 10,C 1,C 2) -147.37 -0.000407 7.16 -140.21 78. D(C 19,C 10,C 1,H 0) -29.36 -0.000719 7.00 -22.36 79. D(C 11,C 10,C 1,C 6) -89.69 -0.000275 6.79 -82.90 80. D(C 11,C 10,C 1,C 2) 35.48 -0.000318 7.18 42.66 81. D(C 11,C 10,C 1,H 0) 153.49 -0.000629 7.02 160.51 82. D(C 13,C 11,C 10,C 19) -0.88 -0.000011 -0.03 -0.90 83. D(C 13,C 11,C 10,C 1) 176.30 -0.000152 -0.04 176.26 84. D(H 12,C 11,C 10,C 19) 179.50 0.000025 -0.10 179.40 85. D(H 12,C 11,C 10,C 1) -3.33 -0.000116 -0.12 -3.44 86. D(C 15,C 13,C 11,C 10) 0.58 0.000020 -0.06 0.52 87. D(H 14,C 13,C 11,H 12) -0.33 -0.000033 0.04 -0.29 88. D(H 14,C 13,C 11,C 10) -179.96 0.000003 -0.03 -179.99 89. D(C 15,C 13,C 11,H 12) -179.79 -0.000016 0.01 -179.78 90. D(C 17,C 15,C 13,H 14) -179.41 0.000003 0.05 -179.36 91. D(C 17,C 15,C 13,C 11) 0.05 -0.000017 0.08 0.12 92. D(H 16,C 15,C 13,H 14) -0.03 -0.000025 0.10 0.07 93. D(H 16,C 15,C 13,C 11) 179.42 -0.000045 0.13 179.55 94. D(C 19,C 17,C 15,H 16) -179.73 0.000029 -0.05 -179.78 95. D(C 19,C 17,C 15,C 13) -0.35 0.000002 -0.00 -0.35 96. D(H 18,C 17,C 15,H 16) 0.12 0.000034 -0.07 0.05 97. D(H 18,C 17,C 15,C 13) 179.50 0.000007 -0.02 179.48 98. D(H 20,C 19,C 17,H 18) 0.36 0.000045 -0.01 0.35 99. D(C 10,C 19,C 17,H 18) -179.82 0.000008 -0.07 -179.89 100. D(C 10,C 19,C 17,C 15) 0.03 0.000013 -0.09 -0.05 101. D(H 20,C 19,C 10,C 11) -179.61 -0.000041 0.04 -179.56 102. D(H 20,C 19,C 10,C 1) 3.10 0.000030 0.06 3.16 103. D(H 20,C 19,C 17,C 15) -179.79 0.000050 -0.03 -179.82 104. D(C 17,C 19,C 10,C 11) 0.57 -0.000004 0.10 0.67 105. D(C 17,C 19,C 10,C 1) -176.73 0.000067 0.12 -176.61 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.578061 -0.798607 -0.556377 C -0.288170 0.247047 -0.703568 C 0.919138 0.504088 0.181197 H 0.685240 0.325247 1.232847 H 1.281935 1.529205 0.079881 H 1.732539 -0.164508 -0.105889 C 0.064921 0.428013 -2.176075 H 0.895926 -0.222830 -2.456890 H 0.364854 1.460522 -2.374913 H -0.784863 0.193984 -2.820201 C -1.494035 1.079856 -0.350807 C -1.405794 2.432148 -0.035626 H -0.437136 2.915655 0.017348 C -2.545624 3.183266 0.208902 H -2.450642 4.235721 0.452547 C -3.799115 2.595245 0.153997 H -4.689241 3.180954 0.352251 C -3.901869 1.245564 -0.145898 H -4.874539 0.767449 -0.184749 C -2.759887 0.502000 -0.393810 H -2.848826 -0.553819 -0.630977 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.092378 -1.509148 -1.051401 1 C 6.0000 0 12.011 -0.544562 0.466850 -1.329550 2 C 6.0000 0 12.011 1.736919 0.952587 0.342413 3 H 1.0000 0 1.008 1.294916 0.614629 2.329744 4 H 1.0000 0 1.008 2.422507 2.889778 0.150953 5 H 1.0000 0 1.008 3.274023 -0.310874 -0.200100 6 C 6.0000 0 12.011 0.122683 0.808828 -4.112187 7 H 1.0000 0 1.008 1.693055 -0.421087 -4.642850 8 H 1.0000 0 1.008 0.689473 2.759986 -4.487934 9 H 1.0000 0 1.008 -1.483175 0.366577 -5.329408 10 C 6.0000 0 12.011 -2.823318 2.040633 -0.662928 11 C 6.0000 0 12.011 -2.656566 4.596093 -0.067323 12 H 1.0000 0 1.008 -0.826068 5.509789 0.032784 13 C 6.0000 0 12.011 -4.810532 6.015501 0.394768 14 H 1.0000 0 1.008 -4.631043 8.004352 0.855189 15 C 6.0000 0 12.011 -7.179287 4.904302 0.291011 16 H 1.0000 0 1.008 -8.861380 6.011132 0.665658 17 C 6.0000 0 12.011 -7.373465 2.353775 -0.275707 18 H 1.0000 0 1.008 -9.211544 1.450269 -0.349126 19 C 6.0000 0 12.011 -5.215431 0.948643 -0.744193 20 H 1.0000 0 1.008 -5.383501 -1.046566 -1.192373 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.095031277581 0.00000000 0.00000000 C 2 1 0 1.518706952512 107.08331619 0.00000000 H 3 2 1 1.092090130954 111.28631366 300.28449845 H 3 2 1 1.092131866778 111.64764374 179.12546228 H 3 2 1 1.091355976823 109.60627684 59.95006323 C 2 1 3 1.525024901849 107.72181333 119.45903731 H 7 2 1 1.092256008885 110.71294935 299.64432772 H 7 2 1 1.093421035162 110.55772936 180.13233829 H 7 2 1 1.091695822035 111.34855112 60.09786476 C 2 1 3 1.507356972931 106.51956164 237.70415838 C 11 2 1 1.391336531487 122.63391843 160.51067772 H 12 11 2 1.083920402159 120.08626042 356.56364190 C 12 11 2 1.386789381421 120.94666718 176.26908801 H 14 12 11 1.084455990977 119.55566653 180.00683341 C 14 12 11 1.385649430921 120.44393609 0.51939722 H 16 14 12 1.083828019357 120.42235483 179.55309665 C 16 14 12 1.386410211571 119.25782132 0.12196342 H 18 16 14 1.084522636095 120.22477299 179.48174576 C 18 16 14 1.385088792647 120.01470671 359.64760006 H 20 18 16 1.085777351715 119.57635122 180.18640438 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.069309222705 0.00000000 0.00000000 C 2 1 0 2.869940217930 107.08331619 0.00000000 H 3 2 1 2.063751261062 111.28631366 300.28449845 H 3 2 1 2.063830130338 111.64764374 179.12546228 H 3 2 1 2.062363910813 109.60627684 59.95006323 C 2 1 3 2.881879411905 107.72181333 119.45903731 H 7 2 1 2.064064724922 110.71294935 299.64432772 H 7 2 1 2.066266305524 110.55772936 180.13233829 H 7 2 1 2.063006125192 111.34855112 60.09786476 C 2 1 3 2.848491864897 106.51956164 237.70415838 C 11 2 1 2.629245004630 122.63391843 160.51067772 H 12 11 2 2.048312711050 120.08626042 356.56364190 C 12 11 2 2.620652136316 120.94666718 176.26908801 H 14 12 11 2.049324827236 119.55566653 180.00683341 C 14 12 11 2.618497942064 120.44393609 0.51939722 H 16 14 12 2.048138132855 120.42235483 179.55309665 C 16 14 12 2.619935609142 119.25782132 0.12196342 H 18 16 14 2.049450768259 120.22477299 179.48174576 C 18 16 14 2.617438489267 120.01470671 359.64760006 H 20 18 16 2.051821837156 119.57635122 180.18640438 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.837e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.012 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22290 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22290 Total number of batches ... 360 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 105.22 (71.58%) Average number of basis functions per batch ... 256.35 (73.03%) Average number of large shells per batch ... 83.96 (79.79%) Average number of large basis fcns per batch ... 202.70 (79.07%) Maximum spatial batch extension ... 11.38, 14.08, 14.46 au Average spatial batch extension ... 0.29, 0.31, 0.30 au Time for grid setup = 0.096 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8337 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8337 Total number of batches ... 139 Average number of points per batch ... 59 Average number of grid points per atom ... 397 Average number of shells per batch ... 107.32 (73.00%) Average number of basis functions per batch ... 261.84 (74.60%) Average number of large shells per batch ... 86.89 (80.97%) Average number of large basis fcns per batch ... 209.63 (80.06%) Maximum spatial batch extension ... 8.66, 14.06, 13.63 au Average spatial batch extension ... 0.42, 0.52, 0.50 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10631 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10631 Total number of batches ... 174 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 108.22 (73.62%) Average number of basis functions per batch ... 263.87 (75.18%) Average number of large shells per batch ... 87.17 (80.55%) Average number of large basis fcns per batch ... 210.65 (79.83%) Maximum spatial batch extension ... 6.41, 15.06, 10.68 au Average spatial batch extension ... 0.30, 0.35, 0.35 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19413 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19413 Total number of batches ... 314 Average number of points per batch ... 61 Average number of grid points per atom ... 924 Average number of shells per batch ... 104.27 (70.93%) Average number of basis functions per batch ... 254.37 (72.47%) Average number of large shells per batch ... 83.29 (79.88%) Average number of large basis fcns per batch ... 200.02 (78.64%) Maximum spatial batch extension ... 14.41, 12.79, 13.74 au Average spatial batch extension ... 0.35, 0.37, 0.36 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.327 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 658 GEPOL Volume ... 1155.8155 GEPOL Surface-area ... 630.5130 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 -349.4973626584 0.000000000000 0.00175300 0.00004223 0.0073633 0.013480025 1 -349.4989987257 -0.001636067313 0.00227214 0.00005745 0.0066299 0.012178243 2 -349.5016925629 -0.002693837180 0.00348504 0.00009020 0.0053011 0.009749026 3 -349.5047776195 -0.003085056614 0.00554361 0.00013539 0.0031849 0.005851382 *** 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 -349.50651752 -0.0017398974 0.000063 0.000063 0.000350 0.000005 *** Restarting incremental Fock matrix formation *** 5 -349.50651763 -0.0000001178 0.000024 0.000104 0.000263 0.000005 6 -349.50651760 0.0000000378 0.000046 0.000080 0.000095 0.000001 7 -349.50651766 -0.0000000673 0.000007 0.000028 0.000011 0.000000 8 -349.50651766 0.0000000026 0.000011 0.000018 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86548 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86548 Total number of batches ... 1362 Average number of points per batch ... 63 Average number of grid points per atom ... 4121 Average number of shells per batch ... 98.52 (67.02%) Average number of basis functions per batch ... 238.70 (68.01%) Average number of large shells per batch ... 76.88 (78.03%) Average number of large basis fcns per batch ... 183.33 (76.80%) Maximum spatial batch extension ... 11.13, 14.21, 17.72 au Average spatial batch extension ... 0.21, 0.23, 0.23 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... 0.000235267 Integrated number of electrons ... 66.000105879 Previous integrated no of electrons ... 66.002162922 Old exchange energy = -5.918384372 Eh New exchange energy = -5.918380141 Eh Exchange energy change after final integration = 0.000004231 Eh Total energy after final integration = -349.506278163 Eh Final COS-X integration done in = 4.527 sec Total Energy : -349.50627816 Eh -9510.54934 eV Last Energy change ... 1.0526e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9960e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.506278162627 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.000463639 0.000139174 0.000802968 2 C : -0.000260431 -0.000249078 -0.000714592 3 C : 0.000825258 0.000511123 0.000532986 4 H : -0.000264574 -0.000117386 -0.000087203 5 H : -0.000451058 0.000218325 -0.000184506 6 H : -0.000500693 -0.000267744 -0.000559410 7 C : -0.000451081 -0.000044327 -0.000059113 8 H : 0.000061896 0.000208671 -0.000051013 9 H : -0.000005653 0.000270543 0.000256889 10 H : -0.000205199 0.000221631 0.000034573 11 C : 0.000626809 0.001463877 0.000367217 12 C : 0.000502830 -0.000331546 0.000220963 13 H : 0.000013765 -0.000069370 0.000167607 14 C : -0.000306107 -0.000122366 -0.000139395 15 H : 0.000064974 -0.000033279 0.000078664 16 C : -0.000146112 0.000596358 0.000043580 17 H : -0.000060614 -0.000102127 0.000112823 18 C : -0.000180983 -0.000512586 -0.000154050 19 H : 0.000043595 -0.000070686 0.000014449 20 C : -0.000083975 -0.000208847 -0.000539389 21 H : 0.000109415 -0.000045550 0.000052857 Difference to translation invariance: : -0.0002042978 0.0014548083 0.0001969057 Norm of the cartesian gradient ... 0.0029315295 RMS gradient ... 0.0003693380 MAX gradient ... 0.0014638769 ------- TIMINGS ------- Total SCF gradient time ... 9.153 sec One electron gradient .... 0.094 sec ( 1.0%) Prescreening matrices .... 0.143 sec ( 1.6%) RI-J Coulomb gradient .... 0.872 sec ( 9.5%) COSX gradient .... 4.612 sec ( 50.4%) XC gradient .... 2.548 sec ( 27.8%) CPCM gradient .... 0.476 sec ( 5.2%) A-Matrix (El+Nuc) .... 0.014 sec ( 0.2%) Potential .... 0.461 sec ( 5.0%) ------------------------------------------------------------------------------ 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 .... 21 Number of internal coordinates .... 105 Current Energy .... -349.506278163 Eh Current gradient norm .... 0.002931530 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 .... 0.911241365 Lowest eigenvalues of augmented Hessian: -0.000398526 0.001722754 0.009662470 0.016062615 0.024311285 Length of the computed step .... 0.451990856 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000399 iter: 1 x= -0.000893 g= 230.982101 f(x)= 0.114296 iter: 2 x= -0.001210 g= 109.992168 f(x)= 0.034822 iter: 3 x= -0.001293 g= 74.215428 f(x)= 0.006157 iter: 4 x= -0.001297 g= 67.483606 f(x)= 0.000285 iter: 5 x= -0.001297 g= 67.162942 f(x)= 0.000001 iter: 6 x= -0.001297 g= 67.162178 f(x)= 0.000000 iter: 7 x= -0.001297 g= 67.162178 f(x)= 0.000000 The output lambda is .... -0.001297 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.1012917470 RMS(Int)= 0.6137462060 Iter 1: RMS(Cart)= 0.0031468496 RMS(Int)= 0.0014989609 Iter 2: RMS(Cart)= 0.0002014409 RMS(Int)= 0.0000585982 Iter 3: RMS(Cart)= 0.0000123090 RMS(Int)= 0.0000058608 Iter 4: RMS(Cart)= 0.0000008439 RMS(Int)= 0.0000002454 Iter 5: RMS(Cart)= 0.0000000501 RMS(Int)= 0.0000000236 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001371229 0.0000050000 NO RMS gradient 0.0003059283 0.0001000000 NO MAX gradient 0.0011344648 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1301720777 0.0040000000 NO ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.45 Max(Dihed) 7.46 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0950 -0.000054 -0.0000 1.0950 2. B(C 2,C 1) 1.5187 -0.000463 -0.0004 1.5183 3. B(H 3,C 2) 1.0921 0.000033 -0.0004 1.0917 4. B(H 4,C 2) 1.0921 -0.000023 0.0000 1.0922 5. B(H 5,C 2) 1.0914 -0.000016 -0.0001 1.0913 6. B(C 6,C 1) 1.5250 -0.000365 0.0009 1.5259 7. B(H 7,C 6) 1.0923 0.000017 -0.0001 1.0921 8. B(H 8,C 6) 1.0934 0.000079 -0.0002 1.0932 9. B(H 9,C 6) 1.0917 0.000103 -0.0002 1.0915 10. B(C 10,C 1) 1.5074 -0.000567 0.0005 1.5079 11. B(C 11,C 10) 1.3913 -0.000674 0.0014 1.3928 12. B(H 12,C 11) 1.0839 -0.000011 0.0002 1.0841 13. B(C 13,C 11) 1.3868 0.000235 -0.0007 1.3861 14. B(H 14,C 13) 1.0845 -0.000048 0.0002 1.0847 15. B(C 15,C 13) 1.3856 0.000282 -0.0001 1.3856 16. B(H 16,C 15) 1.0838 -0.000025 0.0001 1.0839 17. B(C 17,C 15) 1.3864 0.000490 -0.0010 1.3854 18. B(H 18,C 17) 1.0845 -0.000010 0.0000 1.0846 19. B(C 19,C 17) 1.3851 -0.000134 0.0008 1.3859 20. B(C 19,C 10) 1.3922 0.000152 -0.0010 1.3912 21. B(H 20,C 19) 1.0858 0.000063 -0.0001 1.0856 22. A(C 2,C 1,C 10) 113.96 0.000531 -0.32 113.64 23. A(H 0,C 1,C 10) 106.52 0.000198 0.22 106.74 24. A(C 2,C 1,C 6) 111.00 0.000340 0.15 111.15 25. A(H 0,C 1,C 2) 107.08 -0.000536 0.00 107.09 26. A(C 6,C 1,C 10) 110.22 -0.000930 0.31 110.53 27. A(H 0,C 1,C 6) 107.72 0.000410 -0.38 107.34 28. A(H 3,C 2,H 5) 108.22 0.000536 0.08 108.30 29. A(H 4,C 2,H 5) 107.64 0.000738 -0.23 107.41 30. A(H 3,C 2,H 4) 108.31 0.000385 0.04 108.36 31. A(C 1,C 2,H 5) 109.61 -0.001024 0.15 109.76 32. A(C 1,C 2,H 3) 111.29 -0.000194 -0.13 111.16 33. A(C 1,C 2,H 4) 111.65 -0.000367 0.07 111.71 34. A(H 8,C 6,H 9) 107.98 0.000189 -0.04 107.93 35. A(H 7,C 6,H 9) 108.23 0.000105 -0.02 108.21 36. A(C 1,C 6,H 9) 111.35 -0.000118 -0.12 111.23 37. A(H 7,C 6,H 8) 107.89 0.000093 0.00 107.90 38. A(C 1,C 6,H 8) 110.56 -0.000409 0.24 110.80 39. A(C 1,C 6,H 7) 110.71 0.000157 -0.07 110.64 40. A(C 1,C 10,C 19) 119.40 -0.001134 0.45 119.85 41. A(C 11,C 10,C 19) 117.91 0.000516 -0.01 117.90 42. A(C 1,C 10,C 11) 122.63 0.000610 -0.43 122.20 43. A(H 12,C 11,C 13) 118.97 0.000320 -0.03 118.94 44. A(C 10,C 11,C 13) 120.95 -0.000399 0.04 120.99 45. A(C 10,C 11,H 12) 120.09 0.000079 -0.02 120.07 46. A(H 14,C 13,C 15) 120.00 0.000025 -0.01 119.99 47. A(C 11,C 13,C 15) 120.44 0.000217 -0.07 120.37 48. A(C 11,C 13,H 14) 119.56 -0.000241 0.08 119.63 49. A(H 16,C 15,C 17) 120.32 -0.000037 -0.01 120.31 50. A(C 13,C 15,C 17) 119.26 -0.000083 0.05 119.31 51. A(C 13,C 15,H 16) 120.42 0.000120 -0.05 120.38 52. A(C 15,C 17,H 18) 120.22 0.000204 -0.05 120.18 53. A(H 18,C 17,C 19) 119.76 0.000046 0.00 119.76 54. A(C 15,C 17,C 19) 120.01 -0.000250 0.04 120.06 55. A(C 17,C 19,H 20) 119.58 0.000089 0.10 119.67 56. A(C 10,C 19,H 20) 119.00 -0.000087 -0.04 118.97 57. A(C 10,C 19,C 17) 121.42 -0.000002 -0.06 121.36 58. D(H 5,C 2,C 1,C 6) -57.38 -0.000318 0.29 -57.09 59. D(H 3,C 2,C 1,H 0) -59.72 0.000164 -0.21 -59.92 60. D(H 4,C 2,C 1,C 6) 61.80 -0.000299 0.15 61.95 61. D(H 3,C 2,C 1,C 10) 57.81 0.000361 -0.13 57.68 62. D(H 4,C 2,C 1,C 10) -63.35 0.000259 -0.14 -63.50 63. D(H 3,C 2,C 1,C 6) -177.04 -0.000197 0.16 -176.88 64. D(H 4,C 2,C 1,H 0) 179.13 0.000062 -0.22 178.90 65. D(H 5,C 2,C 1,C 10) 177.47 0.000240 -0.00 177.47 66. D(H 5,C 2,C 1,H 0) 59.95 0.000043 -0.08 59.87 67. D(H 8,C 6,C 1,C 2) -62.93 -0.000150 -0.25 -63.18 68. D(H 8,C 6,C 1,H 0) -179.87 0.000065 -0.10 -179.97 69. D(H 7,C 6,C 1,C 10) -176.19 0.000046 -0.19 -176.38 70. D(H 7,C 6,C 1,C 2) 56.58 -0.000197 -0.12 56.46 71. D(H 8,C 6,C 1,C 10) 64.30 0.000093 -0.31 63.99 72. D(H 7,C 6,C 1,H 0) -60.36 0.000017 0.02 -60.34 73. D(H 9,C 6,C 1,C 10) -55.74 0.000206 -0.33 -56.07 74. D(H 9,C 6,C 1,C 2) 177.03 -0.000037 -0.27 176.77 75. D(H 9,C 6,C 1,H 0) 60.10 0.000178 -0.13 59.97 76. D(C 19,C 10,C 1,C 6) 94.23 -0.000388 7.25 101.48 77. D(C 19,C 10,C 1,C 2) -140.21 -0.000276 7.46 -132.75 78. D(C 19,C 10,C 1,H 0) -22.36 -0.000505 7.43 -14.93 79. D(C 11,C 10,C 1,C 6) -82.90 -0.000196 6.37 -76.53 80. D(C 11,C 10,C 1,C 2) 42.66 -0.000084 6.58 49.24 81. D(C 11,C 10,C 1,H 0) 160.51 -0.000313 6.55 167.06 82. D(C 13,C 11,C 10,C 19) -0.90 -0.000082 0.15 -0.76 83. D(C 13,C 11,C 10,C 1) 176.27 -0.000316 1.03 177.30 84. D(H 12,C 11,C 10,C 19) 179.39 -0.000037 0.01 179.40 85. D(H 12,C 11,C 10,C 1) -3.44 -0.000272 0.89 -2.54 86. D(C 15,C 13,C 11,C 10) 0.52 0.000035 -0.10 0.42 87. D(H 14,C 13,C 11,H 12) -0.28 -0.000021 0.05 -0.23 88. D(H 14,C 13,C 11,C 10) -179.99 0.000024 -0.08 -180.07 89. D(C 15,C 13,C 11,H 12) -179.77 -0.000010 0.03 -179.74 90. D(C 17,C 15,C 13,H 14) -179.36 0.000038 -0.05 -179.42 91. D(C 17,C 15,C 13,C 11) 0.12 0.000025 -0.03 0.09 92. D(H 16,C 15,C 13,H 14) 0.07 -0.000016 0.10 0.16 93. D(H 16,C 15,C 13,C 11) 179.55 -0.000029 0.12 179.67 94. D(C 19,C 17,C 15,H 16) -179.78 0.000013 -0.03 -179.82 95. D(C 19,C 17,C 15,C 13) -0.35 -0.000039 0.12 -0.23 96. D(H 18,C 17,C 15,H 16) 0.05 0.000026 -0.10 -0.05 97. D(H 18,C 17,C 15,C 13) 179.48 -0.000027 0.05 179.53 98. D(H 20,C 19,C 17,H 18) 0.35 0.000025 -0.05 0.31 99. D(C 10,C 19,C 17,H 18) -179.89 -0.000017 -0.00 -179.89 100. D(C 10,C 19,C 17,C 15) -0.05 -0.000004 -0.07 -0.13 101. D(H 20,C 19,C 10,C 11) -179.57 0.000028 -0.02 -179.58 102. D(H 20,C 19,C 10,C 1) 3.17 0.000206 -0.85 2.32 103. D(H 20,C 19,C 17,C 15) -179.81 0.000038 -0.12 -179.93 104. D(C 17,C 19,C 10,C 11) 0.67 0.000070 -0.06 0.61 105. D(C 17,C 19,C 10,C 1) -176.59 0.000247 -0.89 -177.49 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.597421 -0.801422 -0.647798 C -0.294707 0.247498 -0.732264 C 0.879679 0.450047 0.208561 H 0.601596 0.225135 1.239994 H 1.256770 1.474296 0.169520 H 1.699643 -0.210941 -0.077244 C 0.113929 0.487515 -2.182701 H 0.948716 -0.159884 -2.459769 H 0.428877 1.523838 -2.330884 H -0.714150 0.287119 -2.864928 C -1.502769 1.077814 -0.378977 C -1.415765 2.444457 -0.124923 H -0.451105 2.938942 -0.137255 C -2.550373 3.194125 0.143146 H -2.457092 4.256851 0.339155 C -3.797709 2.591465 0.171627 H -4.684402 3.176648 0.386483 C -3.899207 1.230896 -0.068848 H -4.867664 0.743372 -0.042511 C -2.761610 0.487012 -0.339270 H -2.848487 -0.578582 -0.527924 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.128962 -1.514467 -1.224161 1 C 6.0000 0 12.011 -0.556916 0.467703 -1.383778 2 C 6.0000 0 12.011 1.662353 0.850466 0.394124 3 H 1.0000 0 1.008 1.136852 0.425444 2.343249 4 H 1.0000 0 1.008 2.374951 2.786016 0.320346 5 H 1.0000 0 1.008 3.211859 -0.398622 -0.145970 6 C 6.0000 0 12.011 0.215295 0.921269 -4.124707 7 H 1.0000 0 1.008 1.792814 -0.302138 -4.648290 8 H 1.0000 0 1.008 0.810460 2.879636 -4.404731 9 H 1.0000 0 1.008 -1.349547 0.542576 -5.413930 10 C 6.0000 0 12.011 -2.839822 2.036773 -0.716162 11 C 6.0000 0 12.011 -2.675408 4.619355 -0.236069 12 H 1.0000 0 1.008 -0.852464 5.553795 -0.259374 13 C 6.0000 0 12.011 -4.819507 6.036021 0.270507 14 H 1.0000 0 1.008 -4.643231 8.044282 0.640910 15 C 6.0000 0 12.011 -7.176630 4.897159 0.324328 16 H 1.0000 0 1.008 -8.852237 6.002995 0.730347 17 C 6.0000 0 12.011 -7.368433 2.326057 -0.130104 18 H 1.0000 0 1.008 -9.198552 1.404770 -0.080334 19 C 6.0000 0 12.011 -5.218687 0.920319 -0.641128 20 H 1.0000 0 1.008 -5.382859 -1.093362 -0.997632 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094989366748 0.00000000 0.00000000 C 2 1 0 1.518341981163 107.08670723 0.00000000 H 3 2 1 1.091681667061 111.15756796 300.07366830 H 3 2 1 1.092157290051 111.71637517 178.89928510 H 3 2 1 1.091297547635 109.75965864 59.86530283 C 2 1 3 1.525896350612 107.33966792 119.43863678 H 7 2 1 1.092136324444 110.64658843 299.66184693 H 7 2 1 1.093213420953 110.79995924 180.02739550 H 7 2 1 1.091469968124 111.22846350 59.96834537 C 2 1 3 1.507862855827 106.73397950 237.95837564 C 11 2 1 1.392777035871 122.20940034 167.05465365 H 12 11 2 1.084083417197 120.07175152 357.45405378 C 12 11 2 1.386072732562 120.98755265 177.29487612 H 14 12 11 1.084669054024 119.63462089 179.92633115 C 14 12 11 1.385588743546 120.37323512 0.41676054 H 16 14 12 1.083894307645 120.37695700 179.67146237 C 16 14 12 1.385379724200 119.31065328 0.08891046 H 18 16 14 1.084565582794 120.17650921 179.53095119 C 18 16 14 1.385863657503 120.05852377 359.76714876 H 20 18 16 1.085646612965 119.67451187 180.06967103 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.069230022709 0.00000000 0.00000000 C 2 1 0 2.869250522034 107.08670723 0.00000000 H 3 2 1 2.062979376169 111.15756796 300.07366830 H 3 2 1 2.063878173361 111.71637517 178.89928510 H 3 2 1 2.062253495650 109.75965864 59.86530283 C 2 1 3 2.883526211406 107.33966792 119.43863678 H 7 2 1 2.063838554106 110.64658843 299.66184693 H 7 2 1 2.065873971529 110.79995924 180.02739550 H 7 2 1 2.062579323155 111.22846350 59.96834537 C 2 1 3 2.849447845026 106.73397950 237.95837564 C 11 2 1 2.631967163410 122.20940034 167.05465365 H 12 11 2 2.048620764827 120.07175152 357.45405378 C 12 11 2 2.619297866239 120.98755265 177.29487612 H 14 12 11 2.049727458046 119.63462089 179.92633115 C 14 12 11 2.618383259546 120.37323512 0.41676054 H 16 14 12 2.048263399565 120.37695700 179.67146237 C 16 14 12 2.617988270225 119.31065328 0.08891046 H 18 16 14 2.049531925757 120.17650921 179.53095119 C 18 16 14 2.618902771636 120.05852377 359.76714876 H 20 18 16 2.051574776723 119.67451187 180.06967103 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.858e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22284 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22284 Total number of batches ... 360 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 105.65 (71.87%) Average number of basis functions per batch ... 257.74 (73.43%) Average number of large shells per batch ... 84.67 (80.14%) Average number of large basis fcns per batch ... 204.02 (79.16%) Maximum spatial batch extension ... 10.06, 14.08, 15.71 au Average spatial batch extension ... 0.28, 0.31, 0.32 au Time for grid setup = 0.098 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) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8336 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8336 Total number of batches ... 138 Average number of points per batch ... 60 Average number of grid points per atom ... 397 Average number of shells per batch ... 107.26 (72.97%) Average number of basis functions per batch ... 262.21 (74.70%) Average number of large shells per batch ... 86.47 (80.62%) Average number of large basis fcns per batch ... 208.47 (79.51%) Maximum spatial batch extension ... 8.59, 14.08, 9.91 au Average spatial batch extension ... 0.39, 0.42, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10628 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10628 Total number of batches ... 174 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 108.17 (73.59%) Average number of basis functions per batch ... 264.35 (75.31%) Average number of large shells per batch ... 87.17 (80.59%) Average number of large basis fcns per batch ... 210.91 (79.79%) Maximum spatial batch extension ... 6.41, 15.05, 11.20 au Average spatial batch extension ... 0.29, 0.33, 0.33 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19408 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19408 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 924 Average number of shells per batch ... 104.90 (71.36%) Average number of basis functions per batch ... 255.93 (72.91%) Average number of large shells per batch ... 83.61 (79.70%) Average number of large basis fcns per batch ... 200.73 (78.43%) Maximum spatial batch extension ... 14.07, 13.85, 15.00 au Average spatial batch extension ... 0.33, 0.35, 0.38 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.323 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 700 GEPOL Volume ... 1159.1108 GEPOL Surface-area ... 630.6890 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 -349.4975074579 0.000000000000 0.00241315 0.00004662 0.0073352 0.013547408 1 -349.4991721703 -0.001664712397 0.00184158 0.00005264 0.0066039 0.012239583 2 -349.5019126551 -0.002740484807 0.00275290 0.00008174 0.0052814 0.009798315 3 -349.5050517302 -0.003139075129 0.00426146 0.00012315 0.0031675 0.005881398 *** 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 -349.50682236 -0.0017706304 0.000068 0.000068 0.000333 0.000004 *** Restarting incremental Fock matrix formation *** 5 -349.50682256 -0.0000002030 0.000015 0.000069 0.000304 0.000005 6 -349.50682253 0.0000000308 0.000030 0.000056 0.000064 0.000001 7 -349.50682260 -0.0000000625 0.000008 0.000030 0.000013 0.000000 8 -349.50682259 0.0000000029 0.000012 0.000019 0.000017 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86582 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86582 Total number of batches ... 1365 Average number of points per batch ... 63 Average number of grid points per atom ... 4123 Average number of shells per batch ... 98.20 (66.81%) Average number of basis functions per batch ... 238.15 (67.85%) Average number of large shells per batch ... 76.62 (78.02%) Average number of large basis fcns per batch ... 182.94 (76.82%) Maximum spatial batch extension ... 11.08, 13.54, 10.59 au Average spatial batch extension ... 0.22, 0.23, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... 0.000324822 Integrated number of electrons ... 65.999938481 Previous integrated no of electrons ... 66.003305078 Old exchange energy = -5.918370884 Eh New exchange energy = -5.918357812 Eh Exchange energy change after final integration = 0.000013072 Eh Total energy after final integration = -349.506484699 Eh Final COS-X integration done in = 4.524 sec Total Energy : -349.50648470 Eh -9510.55496 eV Last Energy change ... -9.1040e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5511e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.506484699415 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.000788358 -0.000134893 0.000345152 2 C : 0.000360059 -0.000194909 0.001163120 3 C : 0.000284889 -0.000066932 0.000335459 4 H : -0.000344073 -0.000126244 -0.000348448 5 H : 0.000072697 0.000008591 -0.000380184 6 H : -0.000368210 0.000188695 -0.000616952 7 C : -0.000303773 -0.000041185 -0.000528825 8 H : -0.000006724 0.000178274 -0.000032914 9 H : -0.000055397 0.000153330 0.000276216 10 H : 0.000006946 0.000310045 0.000173433 11 C : -0.000348667 0.000855188 -0.000388995 12 C : 0.000536297 0.000296169 0.000125766 13 H : -0.000190759 -0.000054447 0.000259736 14 C : -0.000637777 -0.000303144 -0.000035827 15 H : -0.000011726 0.000041248 0.000108246 16 C : 0.000394664 0.000342292 0.000010795 17 H : -0.000048868 -0.000046306 0.000084038 18 C : -0.000068437 -0.000026704 -0.000052718 19 H : -0.000000175 -0.000010460 0.000060530 20 C : -0.000224770 -0.000152503 -0.000310425 21 H : 0.000233764 0.000047046 0.000088468 Difference to translation invariance: : 0.0000683164 0.0012631513 0.0003356709 Norm of the cartesian gradient ... 0.0025724920 RMS gradient ... 0.0003241035 MAX gradient ... 0.0011631204 ------- TIMINGS ------- Total SCF gradient time ... 9.136 sec One electron gradient .... 0.095 sec ( 1.0%) Prescreening matrices .... 0.139 sec ( 1.5%) RI-J Coulomb gradient .... 0.869 sec ( 9.5%) COSX gradient .... 4.573 sec ( 50.1%) XC gradient .... 2.530 sec ( 27.7%) CPCM gradient .... 0.504 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.016 sec ( 0.2%) Potential .... 0.487 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.506484699 Eh Current gradient norm .... 0.002572492 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 .... 0.885878281 Lowest eigenvalues of augmented Hessian: -0.000363589 0.001166674 0.009678230 0.015612169 0.023721404 Length of the computed step .... 0.523681134 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000364 iter: 1 x= -0.000768 g= 455.433600 f(x)= 0.184242 iter: 2 x= -0.001102 g= 190.746117 f(x)= 0.063752 iter: 3 x= -0.001246 g= 108.208144 f(x)= 0.015521 iter: 4 x= -0.001264 g= 87.376128 f(x)= 0.001565 iter: 5 x= -0.001264 g= 85.162532 f(x)= 0.000020 iter: 6 x= -0.001264 g= 85.134097 f(x)= 0.000000 iter: 7 x= -0.001264 g= 85.134092 f(x)= 0.000000 The output lambda is .... -0.001264 (7 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.1012671268 RMS(Int)= 0.8670601315 Iter 1: RMS(Cart)= 0.0031640190 RMS(Int)= 0.0015088086 Iter 2: RMS(Cart)= 0.0002067082 RMS(Int)= 0.0000596211 Iter 3: RMS(Cart)= 0.0000126244 RMS(Int)= 0.0000060205 Iter 4: RMS(Cart)= 0.0000008916 RMS(Int)= 0.0000002558 Iter 5: RMS(Cart)= 0.0000000526 RMS(Int)= 0.0000000249 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002065368 0.0000050000 NO RMS gradient 0.0002968546 0.0001000000 NO MAX gradient 0.0011429027 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1298981525 0.0040000000 NO ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.59 Max(Dihed) 7.44 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0950 0.000021 -0.0002 1.0948 2. B(C 2,C 1) 1.5183 -0.000960 0.0006 1.5189 3. B(H 3,C 2) 1.0917 -0.000177 0.0000 1.0917 4. B(H 4,C 2) 1.0922 -0.000035 -0.0001 1.0920 5. B(H 5,C 2) 1.0913 -0.000202 0.0004 1.0917 6. B(C 6,C 1) 1.5259 -0.000014 0.0005 1.5264 7. B(H 7,C 6) 1.0921 -0.000035 -0.0001 1.0921 8. B(H 8,C 6) 1.0932 -0.000024 -0.0001 1.0931 9. B(H 9,C 6) 1.0915 -0.000155 0.0001 1.0916 10. B(C 10,C 1) 1.5079 0.000505 -0.0009 1.5070 11. B(C 11,C 10) 1.3928 0.000072 0.0009 1.3936 12. B(H 12,C 11) 1.0841 -0.000208 0.0005 1.0846 13. B(C 13,C 11) 1.3861 0.000181 -0.0007 1.3853 14. B(H 14,C 13) 1.0847 0.000023 0.0001 1.0848 15. B(C 15,C 13) 1.3856 -0.000348 0.0005 1.3861 16. B(H 16,C 15) 1.0839 0.000004 0.0000 1.0839 17. B(C 17,C 15) 1.3854 0.000082 -0.0008 1.3846 18. B(H 18,C 17) 1.0846 0.000015 0.0000 1.0846 19. B(C 19,C 17) 1.3859 -0.000007 0.0006 1.3864 20. B(C 19,C 10) 1.3912 0.000070 -0.0008 1.3904 21. B(H 20,C 19) 1.0856 -0.000044 0.0000 1.0857 22. A(C 2,C 1,C 10) 113.64 0.001132 -0.59 113.05 23. A(H 0,C 1,C 10) 106.73 0.000266 0.15 106.88 24. A(C 2,C 1,C 6) 111.15 -0.000018 0.12 111.27 25. A(H 0,C 1,C 2) 107.09 -0.000601 0.17 107.26 26. A(C 6,C 1,C 10) 110.53 -0.001143 0.51 111.04 27. A(H 0,C 1,C 6) 107.34 0.000367 -0.36 106.98 28. A(H 3,C 2,H 5) 108.30 0.000620 -0.07 108.24 29. A(H 4,C 2,H 5) 107.41 0.000251 -0.21 107.20 30. A(H 3,C 2,H 4) 108.36 0.000467 -0.06 108.30 31. A(C 1,C 2,H 5) 109.76 -0.000825 0.27 110.03 32. A(C 1,C 2,H 3) 111.16 -0.000433 0.00 111.16 33. A(C 1,C 2,H 4) 111.72 -0.000022 0.05 111.76 34. A(H 8,C 6,H 9) 107.93 0.000148 -0.03 107.90 35. A(H 7,C 6,H 9) 108.21 0.000086 -0.08 108.13 36. A(C 1,C 6,H 9) 111.23 -0.000066 -0.09 111.14 37. A(H 7,C 6,H 8) 107.90 0.000122 -0.02 107.88 38. A(C 1,C 6,H 8) 110.80 -0.000414 0.32 111.12 39. A(C 1,C 6,H 7) 110.65 0.000141 -0.10 110.55 40. A(C 1,C 10,C 19) 119.86 -0.000552 0.45 120.31 41. A(C 11,C 10,C 19) 117.91 0.000123 -0.02 117.88 42. A(C 1,C 10,C 11) 122.21 0.000426 -0.39 121.82 43. A(H 12,C 11,C 13) 118.94 0.000117 -0.03 118.91 44. A(C 10,C 11,C 13) 120.99 -0.000269 0.07 121.06 45. A(C 10,C 11,H 12) 120.07 0.000152 -0.04 120.03 46. A(H 14,C 13,C 15) 119.99 -0.000066 0.01 120.00 47. A(C 11,C 13,C 15) 120.37 0.000180 -0.08 120.29 48. A(C 11,C 13,H 14) 119.63 -0.000114 0.07 119.71 49. A(H 16,C 15,C 17) 120.31 -0.000078 0.01 120.32 50. A(C 13,C 15,C 17) 119.31 0.000067 0.02 119.34 51. A(C 13,C 15,H 16) 120.38 0.000011 -0.03 120.34 52. A(C 15,C 17,H 18) 120.18 0.000033 -0.04 120.14 53. A(H 18,C 17,C 19) 119.76 0.000050 -0.01 119.76 54. A(C 15,C 17,C 19) 120.06 -0.000083 0.04 120.10 55. A(C 17,C 19,H 20) 119.67 0.000201 0.03 119.70 56. A(C 10,C 19,H 20) 118.97 -0.000183 0.01 118.98 57. A(C 10,C 19,C 17) 121.36 -0.000018 -0.04 121.32 58. D(H 5,C 2,C 1,C 6) -57.09 -0.000170 0.22 -56.86 59. D(H 3,C 2,C 1,H 0) -59.93 -0.000055 -0.13 -60.06 60. D(H 4,C 2,C 1,C 6) 61.95 -0.000411 0.17 62.12 61. D(H 3,C 2,C 1,C 10) 57.68 0.000531 -0.19 57.49 62. D(H 4,C 2,C 1,C 10) -63.49 0.000252 -0.15 -63.64 63. D(H 3,C 2,C 1,C 6) -176.88 -0.000131 0.13 -176.75 64. D(H 4,C 2,C 1,H 0) 178.90 -0.000334 -0.08 178.81 65. D(H 5,C 2,C 1,C 10) 177.47 0.000492 -0.09 177.38 66. D(H 5,C 2,C 1,H 0) 59.87 -0.000094 -0.03 59.83 67. D(H 8,C 6,C 1,C 2) -63.17 -0.000367 -0.33 -63.50 68. D(H 8,C 6,C 1,H 0) -179.97 0.000149 -0.39 -180.37 69. D(H 7,C 6,C 1,C 10) -176.38 0.000205 -0.51 -176.89 70. D(H 7,C 6,C 1,C 2) 56.46 -0.000392 -0.21 56.25 71. D(H 8,C 6,C 1,C 10) 63.99 0.000230 -0.63 63.36 72. D(H 7,C 6,C 1,H 0) -60.34 0.000124 -0.27 -60.61 73. D(H 9,C 6,C 1,C 10) -56.07 0.000364 -0.73 -56.81 74. D(H 9,C 6,C 1,C 2) 176.77 -0.000232 -0.43 176.33 75. D(H 9,C 6,C 1,H 0) 59.97 0.000283 -0.50 59.47 76. D(C 19,C 10,C 1,C 6) 101.48 -0.000241 7.33 108.81 77. D(C 19,C 10,C 1,C 2) -132.74 -0.000310 7.44 -125.30 78. D(C 19,C 10,C 1,H 0) -14.93 -0.000231 7.41 -7.52 79. D(C 11,C 10,C 1,C 6) -76.53 -0.000112 6.29 -70.24 80. D(C 11,C 10,C 1,C 2) 49.24 -0.000182 6.41 55.65 81. D(C 11,C 10,C 1,H 0) 167.05 -0.000103 6.38 173.43 82. D(C 13,C 11,C 10,C 19) -0.75 -0.000079 0.26 -0.50 83. D(C 13,C 11,C 10,C 1) 177.29 -0.000218 1.29 178.59 84. D(H 12,C 11,C 10,C 19) 179.40 -0.000089 0.27 179.68 85. D(H 12,C 11,C 10,C 1) -2.55 -0.000228 1.31 -1.24 86. D(C 15,C 13,C 11,C 10) 0.42 0.000024 -0.10 0.31 87. D(H 14,C 13,C 11,H 12) -0.23 0.000022 -0.07 -0.31 88. D(H 14,C 13,C 11,C 10) 179.93 0.000011 -0.06 179.87 89. D(C 15,C 13,C 11,H 12) -179.74 0.000034 -0.12 -179.86 90. D(C 17,C 15,C 13,H 14) -179.42 0.000049 -0.16 -179.58 91. D(C 17,C 15,C 13,C 11) 0.09 0.000036 -0.12 -0.03 92. D(H 16,C 15,C 13,H 14) 0.16 0.000007 0.03 0.19 93. D(H 16,C 15,C 13,C 11) 179.67 -0.000006 0.07 179.74 94. D(C 19,C 17,C 15,H 16) -179.82 0.000002 -0.01 -179.83 95. D(C 19,C 17,C 15,C 13) -0.23 -0.000040 0.17 -0.06 96. D(H 18,C 17,C 15,H 16) -0.05 -0.000002 -0.04 -0.09 97. D(H 18,C 17,C 15,C 13) 179.53 -0.000044 0.15 179.68 98. D(H 20,C 19,C 17,H 18) 0.30 0.000009 -0.06 0.25 99. D(C 10,C 19,C 17,H 18) -179.89 -0.000013 0.01 -179.88 100. D(C 10,C 19,C 17,C 15) -0.13 -0.000016 -0.01 -0.14 101. D(H 20,C 19,C 10,C 11) -179.58 0.000056 -0.13 -179.71 102. D(H 20,C 19,C 10,C 1) 2.32 0.000172 -1.11 1.21 103. D(H 20,C 19,C 17,C 15) -179.93 0.000005 -0.09 -180.02 104. D(C 17,C 19,C 10,C 11) 0.61 0.000076 -0.20 0.41 105. D(C 17,C 19,C 10,C 1) -177.49 0.000193 -1.19 -178.67 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.616944 -0.800196 -0.742514 C -0.302679 0.248284 -0.764498 C 0.833241 0.399358 0.232517 H 0.510734 0.132633 1.240791 H 1.219133 1.420700 0.254960 H 1.663226 -0.253364 -0.044603 C 0.165925 0.543470 -2.186908 H 1.007841 -0.098690 -2.454225 H 0.491216 1.582246 -2.286766 H -0.634795 0.371848 -2.908724 C -1.511995 1.074967 -0.410722 C -1.428767 2.452371 -0.215546 H -0.471295 2.955260 -0.297480 C -2.555648 3.201744 0.080614 H -2.465251 4.272311 0.230403 C -3.793263 2.588073 0.194906 H -4.674826 3.173018 0.430706 C -3.891477 1.219482 0.009582 H -4.852467 0.725103 0.101118 C -2.760356 0.475184 -0.288358 H -2.844802 -0.597603 -0.432062 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.165856 -1.512152 -1.403148 1 C 6.0000 0 12.011 -0.571981 0.469189 -1.444692 2 C 6.0000 0 12.011 1.574598 0.754677 0.439393 3 H 1.0000 0 1.008 0.965147 0.250641 2.344755 4 H 1.0000 0 1.008 2.303828 2.684735 0.481805 5 H 1.0000 0 1.008 3.143041 -0.478788 -0.084288 6 C 6.0000 0 12.011 0.313553 1.027010 -4.132658 7 H 1.0000 0 1.008 1.904544 -0.186497 -4.637813 8 H 1.0000 0 1.008 0.928264 2.990011 -4.321362 9 H 1.0000 0 1.008 -1.199589 0.702691 -5.496692 10 C 6.0000 0 12.011 -2.857257 2.031393 -0.776153 11 C 6.0000 0 12.011 -2.699979 4.634309 -0.407322 12 H 1.0000 0 1.008 -0.890618 5.584633 -0.562156 13 C 6.0000 0 12.011 -4.829475 6.050420 0.152338 14 H 1.0000 0 1.008 -4.658650 8.073498 0.435399 15 C 6.0000 0 12.011 -7.168228 4.890750 0.368318 16 H 1.0000 0 1.008 -8.834140 5.996134 0.813916 17 C 6.0000 0 12.011 -7.353825 2.304487 0.018108 18 H 1.0000 0 1.008 -9.169834 1.370245 0.191085 19 C 6.0000 0 12.011 -5.216317 0.897968 -0.544917 20 H 1.0000 0 1.008 -5.375896 -1.129305 -0.816478 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094786479499 0.00000000 0.00000000 C 2 1 0 1.518939446028 107.26214138 0.00000000 H 3 2 1 1.091682288218 111.16222807 299.93975353 H 3 2 1 1.092042378833 111.76325520 178.80848088 H 3 2 1 1.091657140726 110.02832413 59.82947016 C 2 1 3 1.526425788168 106.98020740 119.48286177 H 7 2 1 1.092085829498 110.55180190 299.38739659 H 7 2 1 1.093087456647 111.11632846 179.63344674 H 7 2 1 1.091615943983 111.13629306 59.47005206 C 2 1 3 1.506985926564 106.87563557 238.49013960 C 11 2 1 1.393650705672 121.81144283 173.42656739 H 12 11 2 1.084603990345 120.02625700 358.75342063 C 12 11 2 1.385327169168 121.06376197 178.57836046 H 14 12 11 1.084767951387 119.70856385 179.86594338 C 14 12 11 1.386126064060 120.29346202 0.31200286 H 16 14 12 1.083934517301 120.34346567 179.74262356 C 16 14 12 1.384569285049 119.33484591 359.97343094 H 18 16 14 1.084570367511 120.14067096 179.67663017 C 18 16 14 1.386427340968 120.10209102 359.94128152 H 20 18 16 1.085658235643 119.70055498 179.98089331 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068846621372 0.00000000 0.00000000 C 2 1 0 2.870379567002 107.26214138 0.00000000 H 3 2 1 2.062980549985 111.16222807 299.93975353 H 3 2 1 2.063661022631 111.76325520 178.80848088 H 3 2 1 2.062933028111 110.02832413 59.82947016 C 2 1 3 2.884526703393 106.98020740 119.48286177 H 7 2 1 2.063743132487 110.55180190 299.38739659 H 7 2 1 2.065635933488 111.11632846 179.63344674 H 7 2 1 2.062855177550 111.13629306 59.47005206 C 2 1 3 2.847790688879 106.87563557 238.49013960 C 11 2 1 2.633618160067 121.81144283 173.42656739 H 12 11 2 2.049604505511 120.02625700 358.75342063 C 12 11 2 2.617888955608 121.06376197 178.57836046 H 14 12 11 2.049914346977 119.70856385 179.86594338 C 14 12 11 2.619398648164 120.29346202 0.31200286 H 16 14 12 2.048339384802 120.34346567 179.74262356 C 16 14 12 2.616456762182 119.33484591 359.97343094 H 18 16 14 2.049540967563 120.14067096 179.67663017 C 18 16 14 2.619967979010 120.10209102 359.94128152 H 20 18 16 2.051596740402 119.70055498 179.98089331 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.835e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22288 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22288 Total number of batches ... 360 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 105.07 (71.47%) Average number of basis functions per batch ... 256.46 (73.06%) Average number of large shells per batch ... 84.24 (80.18%) Average number of large basis fcns per batch ... 203.07 (79.18%) Maximum spatial batch extension ... 8.75, 14.08, 15.87 au Average spatial batch extension ... 0.27, 0.31, 0.30 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8327 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8327 Total number of batches ... 139 Average number of points per batch ... 59 Average number of grid points per atom ... 397 Average number of shells per batch ... 107.47 (73.11%) Average number of basis functions per batch ... 262.53 (74.79%) Average number of large shells per batch ... 86.74 (80.71%) Average number of large basis fcns per batch ... 209.16 (79.67%) Maximum spatial batch extension ... 8.52, 14.06, 10.64 au Average spatial batch extension ... 0.37, 0.43, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10629 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10629 Total number of batches ... 174 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 108.22 (73.62%) Average number of basis functions per batch ... 264.04 (75.23%) Average number of large shells per batch ... 87.57 (80.92%) Average number of large basis fcns per batch ... 211.74 (80.19%) Maximum spatial batch extension ... 6.41, 15.01, 9.59 au Average spatial batch extension ... 0.29, 0.32, 0.33 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19405 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19405 Total number of batches ... 315 Average number of points per batch ... 61 Average number of grid points per atom ... 924 Average number of shells per batch ... 104.71 (71.23%) Average number of basis functions per batch ... 255.54 (72.80%) Average number of large shells per batch ... 83.41 (79.66%) Average number of large basis fcns per batch ... 200.63 (78.51%) Maximum spatial batch extension ... 14.07, 13.85, 16.81 au Average spatial batch extension ... 0.33, 0.34, 0.35 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.330 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 691 GEPOL Volume ... 1159.4531 GEPOL Surface-area ... 631.5356 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 -349.4974187739 0.000000000000 0.00271954 0.00005095 0.0086300 0.013521939 1 -349.4990857827 -0.001667008819 0.00140423 0.00004868 0.0078274 0.012216864 2 -349.5018290605 -0.002743277831 0.00224611 0.00007621 0.0062995 0.009780529 3 -349.5049723139 -0.003143253384 0.00335036 0.00011504 0.0037896 0.005871102 *** 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 -349.50674583 -0.0017735123 0.000080 0.000080 0.000230 0.000003 *** Restarting incremental Fock matrix formation *** 5 -349.50674609 -0.0000002661 0.000023 0.000105 0.000318 0.000005 6 -349.50674606 0.0000000281 0.000044 0.000080 0.000050 0.000001 7 -349.50674613 -0.0000000614 0.000009 0.000030 0.000022 0.000000 8 -349.50674612 0.0000000042 0.000012 0.000018 0.000018 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86559 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86559 Total number of batches ... 1366 Average number of points per batch ... 63 Average number of grid points per atom ... 4122 Average number of shells per batch ... 98.77 (67.19%) Average number of basis functions per batch ... 239.55 (68.25%) Average number of large shells per batch ... 77.11 (78.07%) Average number of large basis fcns per batch ... 184.08 (76.84%) Maximum spatial batch extension ... 10.05, 13.44, 10.91 au Average spatial batch extension ... 0.21, 0.23, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... 0.000048435 Integrated number of electrons ... 66.000019147 Previous integrated no of electrons ... 66.002575475 Old exchange energy = -5.918350979 Eh New exchange energy = -5.918328057 Eh Exchange energy change after final integration = 0.000022922 Eh Total energy after final integration = -349.506674770 Eh Final COS-X integration done in = 4.541 sec Total Energy : -349.50667477 Eh -9510.56013 eV Last Energy change ... -5.5048e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4369e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.506674769914 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.000823917 -0.000200822 -0.000230134 2 C : 0.000197186 -0.000100696 0.002624406 3 C : -0.000476418 0.000091920 0.000011256 4 H : -0.000261496 -0.000174420 -0.000305944 5 H : 0.000580517 -0.000214684 -0.000444742 6 H : -0.000020725 0.000466483 -0.000483298 7 C : -0.000041097 -0.000047201 -0.000691819 8 H : -0.000024831 0.000112884 -0.000057437 9 H : -0.000092839 0.000195408 0.000107062 10 H : 0.000092633 0.000328151 0.000112386 11 C : -0.000627477 -0.000077503 -0.000817004 12 C : 0.000121602 0.000232370 0.000150796 13 H : -0.000073596 0.000161399 0.000207568 14 C : -0.000532625 -0.000148999 -0.000023834 15 H : -0.000053623 0.000057948 0.000115659 16 C : 0.000572337 -0.000097527 0.000098751 17 H : -0.000029305 -0.000015876 0.000081036 18 C : 0.000062097 0.000356541 0.000001431 19 H : -0.000030822 0.000027100 0.000093080 20 C : -0.000129593 0.000091490 -0.000132495 21 H : 0.000218386 0.000082027 0.000098640 Difference to translation invariance: : 0.0002742300 0.0011259922 0.0005153652 Norm of the cartesian gradient ... 0.0034666326 RMS gradient ... 0.0004367547 MAX gradient ... 0.0026244064 ------- TIMINGS ------- Total SCF gradient time ... 9.119 sec One electron gradient .... 0.096 sec ( 1.1%) Prescreening matrices .... 0.142 sec ( 1.6%) RI-J Coulomb gradient .... 0.869 sec ( 9.5%) COSX gradient .... 4.577 sec ( 50.2%) XC gradient .... 2.565 sec ( 28.1%) CPCM gradient .... 0.496 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.016 sec ( 0.2%) Potential .... 0.480 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.506674770 Eh Current gradient norm .... 0.003466633 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 .... 0.957870361 Lowest eigenvalues of augmented Hessian: -0.000136685 0.001189397 0.009583560 0.015296902 0.022759978 Length of the computed step .... 0.299832772 The final length of the internal step .... 0.299832772 Converting the step to cartesian space: Initial RMS(Int)= 0.0292606824 Transforming coordinates: Iter 0: RMS(Cart)= 0.1004754644 RMS(Int)= 1.0617696355 Iter 1: RMS(Cart)= 0.0031217872 RMS(Int)= 0.0014871672 Iter 2: RMS(Cart)= 0.0001990304 RMS(Int)= 0.0000587624 Iter 3: RMS(Cart)= 0.0000121506 RMS(Int)= 0.0000058279 Iter 4: RMS(Cart)= 0.0000008354 RMS(Int)= 0.0000002489 Iter 5: RMS(Cart)= 0.0000000493 RMS(Int)= 0.0000000236 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001900705 0.0000050000 NO RMS gradient 0.0002748146 0.0001000000 NO MAX gradient 0.0010947209 0.0003000000 NO RMS step 0.0292606824 0.0020000000 NO MAX step 0.1287017493 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.78 Max(Dihed) 7.37 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0948 0.000031 -0.0003 1.0945 2. B(C 2,C 1) 1.5189 -0.001013 0.0020 1.5209 3. B(H 3,C 2) 1.0917 -0.000119 0.0001 1.0918 4. B(H 4,C 2) 1.0920 -0.000088 0.0000 1.0921 5. B(H 5,C 2) 1.0917 -0.000157 0.0005 1.0921 6. B(C 6,C 1) 1.5264 0.000478 -0.0008 1.5256 7. B(H 7,C 6) 1.0921 -0.000011 -0.0001 1.0920 8. B(H 8,C 6) 1.0931 0.000042 -0.0003 1.0928 9. B(H 9,C 6) 1.0916 -0.000177 0.0004 1.0920 10. B(C 10,C 1) 1.5070 0.000525 -0.0015 1.5055 11. B(C 11,C 10) 1.3937 0.000372 0.0003 1.3939 12. B(H 12,C 11) 1.0846 -0.000019 0.0002 1.0849 13. B(C 13,C 11) 1.3853 0.000007 -0.0006 1.3848 14. B(H 14,C 13) 1.0848 0.000038 0.0000 1.0848 15. B(C 15,C 13) 1.3861 -0.000579 0.0011 1.3872 16. B(H 16,C 15) 1.0839 0.000014 0.0000 1.0839 17. B(C 17,C 15) 1.3846 -0.000281 -0.0003 1.3843 18. B(H 18,C 17) 1.0846 0.000034 -0.0001 1.0845 19. B(C 19,C 17) 1.3864 0.000068 0.0003 1.3867 20. B(C 19,C 10) 1.3904 -0.000117 -0.0004 1.3900 21. B(H 20,C 19) 1.0857 -0.000081 0.0002 1.0858 22. A(C 2,C 1,C 10) 113.05 0.001095 -0.78 112.27 23. A(H 0,C 1,C 10) 106.88 0.000288 0.09 106.96 24. A(C 2,C 1,C 6) 111.27 -0.000213 0.09 111.36 25. A(H 0,C 1,C 2) 107.26 -0.000374 0.21 107.48 26. A(C 6,C 1,C 10) 111.04 -0.000934 0.66 111.70 27. A(H 0,C 1,C 6) 106.98 0.000132 -0.27 106.71 28. A(H 3,C 2,H 5) 108.24 0.000458 -0.14 108.10 29. A(H 4,C 2,H 5) 107.20 -0.000285 -0.08 107.12 30. A(H 3,C 2,H 4) 108.30 0.000391 -0.12 108.17 31. A(C 1,C 2,H 5) 110.03 -0.000457 0.28 110.31 32. A(C 1,C 2,H 3) 111.16 -0.000443 0.10 111.26 33. A(C 1,C 2,H 4) 111.76 0.000361 -0.06 111.71 34. A(H 8,C 6,H 9) 107.90 -0.000021 0.03 107.93 35. A(H 7,C 6,H 9) 108.13 0.000007 -0.09 108.04 36. A(C 1,C 6,H 9) 111.14 0.000062 -0.08 111.05 37. A(H 7,C 6,H 8) 107.88 0.000087 -0.05 107.83 38. A(C 1,C 6,H 8) 111.12 -0.000218 0.31 111.42 39. A(C 1,C 6,H 7) 110.55 0.000087 -0.11 110.44 40. A(C 1,C 10,C 19) 120.30 0.000248 0.27 120.57 41. A(C 11,C 10,C 19) 117.88 -0.000161 -0.01 117.87 42. A(C 1,C 10,C 11) 121.81 -0.000088 -0.24 121.57 43. A(H 12,C 11,C 13) 118.91 -0.000142 0.01 118.92 44. A(C 10,C 11,C 13) 121.06 -0.000010 0.06 121.12 45. A(C 10,C 11,H 12) 120.03 0.000152 -0.07 119.95 46. A(H 14,C 13,C 15) 120.00 -0.000034 0.00 120.00 47. A(C 11,C 13,C 15) 120.29 0.000011 -0.05 120.24 48. A(C 11,C 13,H 14) 119.71 0.000023 0.05 119.76 49. A(H 16,C 15,C 17) 120.32 -0.000076 0.02 120.34 50. A(C 13,C 15,C 17) 119.33 0.000139 -0.01 119.33 51. A(C 13,C 15,H 16) 120.34 -0.000063 -0.01 120.33 52. A(C 15,C 17,H 18) 120.14 -0.000106 -0.00 120.14 53. A(H 18,C 17,C 19) 119.76 0.000043 -0.02 119.74 54. A(C 15,C 17,C 19) 120.10 0.000063 0.02 120.13 55. A(C 17,C 19,H 20) 119.70 0.000178 -0.02 119.68 56. A(C 10,C 19,H 20) 118.98 -0.000135 0.03 119.01 57. A(C 10,C 19,C 17) 121.32 -0.000043 -0.01 121.31 58. D(H 5,C 2,C 1,C 6) -56.86 -0.000007 0.16 -56.70 59. D(H 3,C 2,C 1,H 0) -60.06 -0.000172 -0.05 -60.11 60. D(H 4,C 2,C 1,C 6) 62.12 -0.000434 0.21 62.32 61. D(H 3,C 2,C 1,C 10) 57.49 0.000568 -0.26 57.23 62. D(H 4,C 2,C 1,C 10) -63.64 0.000128 -0.14 -63.78 63. D(H 3,C 2,C 1,C 6) -176.75 0.000006 0.08 -176.67 64. D(H 4,C 2,C 1,H 0) 178.81 -0.000612 0.07 178.88 65. D(H 5,C 2,C 1,C 10) 177.38 0.000556 -0.18 177.20 66. D(H 5,C 2,C 1,H 0) 59.83 -0.000185 0.02 59.85 67. D(H 8,C 6,C 1,C 2) -63.50 -0.000364 -0.37 -63.88 68. D(H 8,C 6,C 1,H 0) 179.63 0.000122 -0.53 179.11 69. D(H 7,C 6,C 1,C 10) -176.89 0.000219 -0.76 -177.65 70. D(H 7,C 6,C 1,C 2) 56.25 -0.000340 -0.31 55.94 71. D(H 8,C 6,C 1,C 10) 63.36 0.000195 -0.82 62.54 72. D(H 7,C 6,C 1,H 0) -60.61 0.000146 -0.47 -61.08 73. D(H 9,C 6,C 1,C 10) -56.80 0.000326 -1.01 -57.81 74. D(H 9,C 6,C 1,C 2) 176.33 -0.000234 -0.56 175.77 75. D(H 9,C 6,C 1,H 0) 59.47 0.000252 -0.71 58.76 76. D(C 19,C 10,C 1,C 6) 108.82 -0.000113 7.33 116.14 77. D(C 19,C 10,C 1,C 2) -125.30 -0.000291 7.37 -117.92 78. D(C 19,C 10,C 1,H 0) -7.52 0.000055 7.25 -0.27 79. D(C 11,C 10,C 1,C 6) -70.23 -0.000073 6.40 -63.83 80. D(C 11,C 10,C 1,C 2) 55.65 -0.000251 6.45 62.10 81. D(C 11,C 10,C 1,H 0) 173.43 0.000096 6.33 179.75 82. D(C 13,C 11,C 10,C 19) -0.50 -0.000048 0.32 -0.17 83. D(C 13,C 11,C 10,C 1) 178.58 -0.000084 1.23 179.81 84. D(H 12,C 11,C 10,C 19) 179.68 -0.000061 0.36 180.04 85. D(H 12,C 11,C 10,C 1) -1.25 -0.000097 1.27 0.02 86. D(C 15,C 13,C 11,C 10) 0.31 0.000045 -0.25 0.06 87. D(H 14,C 13,C 11,H 12) -0.31 0.000020 -0.10 -0.41 88. D(H 14,C 13,C 11,C 10) 179.87 0.000007 -0.07 179.80 89. D(C 15,C 13,C 11,H 12) -179.86 0.000057 -0.28 -180.14 90. D(C 17,C 15,C 13,H 14) -179.58 0.000016 -0.13 -179.71 91. D(C 17,C 15,C 13,C 11) -0.03 -0.000022 0.05 0.02 92. D(H 16,C 15,C 13,H 14) 0.19 0.000026 -0.07 0.12 93. D(H 16,C 15,C 13,C 11) 179.74 -0.000011 0.11 179.85 94. D(C 19,C 17,C 15,H 16) -179.83 -0.000006 0.01 -179.82 95. D(C 19,C 17,C 15,C 13) -0.06 0.000005 0.07 0.01 96. D(H 18,C 17,C 15,H 16) -0.09 -0.000024 0.05 -0.04 97. D(H 18,C 17,C 15,C 13) 179.68 -0.000013 0.11 179.79 98. D(H 20,C 19,C 17,H 18) 0.24 -0.000014 0.01 0.25 99. D(C 10,C 19,C 17,H 18) -179.88 0.000008 -0.03 -179.91 100. D(C 10,C 19,C 17,C 15) -0.14 -0.000011 0.01 -0.13 101. D(H 20,C 19,C 10,C 11) -179.71 0.000054 -0.25 -179.96 102. D(H 20,C 19,C 10,C 1) 1.20 0.000092 -1.14 0.07 103. D(H 20,C 19,C 17,C 15) 179.98 -0.000033 0.05 180.03 104. D(C 17,C 19,C 10,C 11) 0.41 0.000031 -0.21 0.21 105. D(C 17,C 19,C 10,C 1) -178.68 0.000070 -1.09 -179.77 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.636653 -0.794030 -0.838025 C -0.311252 0.250273 -0.798814 C 0.784024 0.348316 0.251901 H 0.418647 0.043129 1.234394 H 1.174768 1.364758 0.334437 H 1.623232 -0.298119 -0.013799 C 0.217518 0.597490 -2.187093 H 1.067149 -0.039456 -2.441841 H 0.551209 1.636779 -2.238696 H -0.552885 0.453701 -2.947536 C -1.519947 1.073699 -0.441544 C -1.444865 2.458894 -0.304800 H -0.498924 2.967714 -0.457110 C -2.563413 3.207737 0.020255 H -2.479034 4.284220 0.124305 C -3.787398 2.585567 0.218073 H -4.663357 3.170079 0.474937 C -3.877929 1.210397 0.087567 H -4.827558 0.710089 0.242640 C -2.753597 0.466575 -0.237505 H -2.832984 -0.611613 -0.338557 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.203100 -1.500499 -1.583637 1 C 6.0000 0 12.011 -0.588181 0.472948 -1.509540 2 C 6.0000 0 12.011 1.481590 0.658221 0.476024 3 H 1.0000 0 1.008 0.791128 0.081502 2.332667 4 H 1.0000 0 1.008 2.219989 2.579020 0.631994 5 H 1.0000 0 1.008 3.067464 -0.563363 -0.026077 6 C 6.0000 0 12.011 0.411050 1.129092 -4.133008 7 H 1.0000 0 1.008 2.016619 -0.074561 -4.614411 8 H 1.0000 0 1.008 1.041634 3.093064 -4.230522 9 H 1.0000 0 1.008 -1.044801 0.857371 -5.570036 10 C 6.0000 0 12.011 -2.872284 2.028996 -0.834396 11 C 6.0000 0 12.011 -2.730400 4.646636 -0.575989 12 H 1.0000 0 1.008 -0.942830 5.608167 -0.863812 13 C 6.0000 0 12.011 -4.844148 6.061745 0.038276 14 H 1.0000 0 1.008 -4.684694 8.096003 0.234902 15 C 6.0000 0 12.011 -7.157145 4.886014 0.412099 16 H 1.0000 0 1.008 -8.812468 5.990582 0.897502 17 C 6.0000 0 12.011 -7.328223 2.287319 0.165478 18 H 1.0000 0 1.008 -9.122762 1.341874 0.458524 19 C 6.0000 0 12.011 -5.203544 0.881699 -0.448819 20 H 1.0000 0 1.008 -5.353564 -1.155782 -0.639780 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094528588375 0.00000000 0.00000000 C 2 1 0 1.520935489076 107.47840817 0.00000000 H 3 2 1 1.091756003076 111.26428407 299.88460634 H 3 2 1 1.092084690249 111.70751117 178.87601616 H 3 2 1 1.092128473019 110.31218627 59.85108324 C 2 1 3 1.525606907931 106.71382634 119.56588444 H 7 2 1 1.092001683836 110.43866855 298.91929635 H 7 2 1 1.092764801505 111.42382175 179.10589711 H 7 2 1 1.092002673961 111.05103880 58.75547435 C 2 1 3 1.505528268529 106.95713367 239.24498252 C 11 2 1 1.393951928783 121.56964481 179.75071163 H 12 11 2 1.084850628913 119.95173427 0.00000000 C 12 11 2 1.384765420540 121.12419547 179.80700649 H 14 12 11 1.084786731778 119.75672960 179.79773904 C 14 12 11 1.387216104486 120.24121742 0.06334357 H 16 14 12 1.083945727460 120.32941045 179.85022609 C 16 14 12 1.384312062730 119.32739694 0.00000000 H 18 16 14 1.084504911944 120.13647655 179.79122004 C 18 16 14 1.386746277861 120.12671362 0.00000000 H 20 18 16 1.085819606282 119.67950897 180.03266451 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068359277777 0.00000000 0.00000000 C 2 1 0 2.874151541714 107.47840817 0.00000000 H 3 2 1 2.063119850878 111.26428407 299.88460634 H 3 2 1 2.063740979618 111.70751117 178.87601616 H 3 2 1 2.063823717063 110.31218627 59.85108324 C 2 1 3 2.882979244009 106.71382634 119.56588444 H 7 2 1 2.063584120230 110.43866855 298.91929635 H 7 2 1 2.065026203633 111.42382175 179.10589711 H 7 2 1 2.063585991295 111.05103880 58.75547435 C 2 1 3 2.845036114397 106.95713367 239.24498252 C 11 2 1 2.634187389251 121.56964481 179.75071163 H 12 11 2 2.050070584858 119.95173427 0.00000000 C 12 11 2 2.616827404545 121.12419547 179.80700649 H 14 12 11 2.049949836772 119.75672960 179.79773904 C 14 12 11 2.621458526044 120.24121742 0.06334357 H 16 14 12 2.048360568934 120.32941045 179.85022609 C 16 14 12 2.615970682443 119.32739694 0.00000000 H 18 16 14 2.049417274466 120.13647655 179.79122004 C 18 16 14 2.620570682391 120.12671362 0.00000000 H 20 18 16 2.051901686716 119.67950897 180.03266451 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.804e-06 Time for diagonalization ... 0.018 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.030 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22276 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22276 Total number of batches ... 362 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 104.23 (70.91%) Average number of basis functions per batch ... 253.89 (72.33%) Average number of large shells per batch ... 83.11 (79.73%) Average number of large basis fcns per batch ... 199.79 (78.69%) Maximum spatial batch extension ... 14.75, 14.20, 17.67 au Average spatial batch extension ... 0.32, 0.34, 0.33 au Time for grid setup = 0.088 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8316 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8316 Total number of batches ... 137 Average number of points per batch ... 60 Average number of grid points per atom ... 396 Average number of shells per batch ... 106.47 (72.43%) Average number of basis functions per batch ... 260.37 (74.18%) Average number of large shells per batch ... 85.84 (80.62%) Average number of large basis fcns per batch ... 207.11 (79.54%) Maximum spatial batch extension ... 8.42, 14.07, 11.16 au Average spatial batch extension ... 0.38, 0.42, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10609 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10609 Total number of batches ... 173 Average number of points per batch ... 61 Average number of grid points per atom ... 505 Average number of shells per batch ... 108.13 (73.56%) Average number of basis functions per batch ... 265.61 (75.67%) Average number of large shells per batch ... 87.91 (81.30%) Average number of large basis fcns per batch ... 213.30 (80.31%) Maximum spatial batch extension ... 7.46, 14.99, 10.32 au Average spatial batch extension ... 0.31, 0.32, 0.32 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19400 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19400 Total number of batches ... 313 Average number of points per batch ... 61 Average number of grid points per atom ... 924 Average number of shells per batch ... 105.02 (71.45%) Average number of basis functions per batch ... 255.71 (72.85%) Average number of large shells per batch ... 84.15 (80.12%) Average number of large basis fcns per batch ... 202.73 (79.28%) Maximum spatial batch extension ... 14.07, 13.57, 16.95 au Average spatial batch extension ... 0.34, 0.35, 0.35 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.324 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 706 GEPOL Volume ... 1160.2953 GEPOL Surface-area ... 632.0648 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 -349.4973785690 0.000000000000 0.00274859 0.00005423 0.0094202 0.013396705 1 -349.4990213034 -0.001642734347 0.00171239 0.00004650 0.0085405 0.012103640 2 -349.5017224087 -0.002701105371 0.00220094 0.00007428 0.0068781 0.009690827 3 -349.5048191624 -0.003096753635 0.00341792 0.00011450 0.0041419 0.005817563 *** 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 -349.50656746 -0.0017482972 0.000095 0.000095 0.000124 0.000002 *** Restarting incremental Fock matrix formation *** 5 -349.50656786 -0.0000003995 0.000024 0.000110 0.000295 0.000005 6 -349.50656783 0.0000000251 0.000045 0.000082 0.000041 0.000001 7 -349.50656789 -0.0000000549 0.000009 0.000028 0.000021 0.000000 8 -349.50656789 0.0000000003 0.000011 0.000017 0.000017 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86546 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86546 Total number of batches ... 1362 Average number of points per batch ... 63 Average number of grid points per atom ... 4121 Average number of shells per batch ... 98.86 (67.25%) Average number of basis functions per batch ... 240.00 (68.38%) Average number of large shells per batch ... 77.65 (78.55%) Average number of large basis fcns per batch ... 185.59 (77.33%) Maximum spatial batch extension ... 9.99, 13.81, 10.41 au Average spatial batch extension ... 0.21, 0.23, 0.21 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000223575 Integrated number of electrons ... 66.000203226 Previous integrated no of electrons ... 66.002176496 Old exchange energy = -5.918291089 Eh New exchange energy = -5.918259525 Eh Exchange energy change after final integration = 0.000031564 Eh Total energy after final integration = -349.506759901 Eh Final COS-X integration done in = 4.532 sec Total Energy : -349.50675990 Eh -9510.56244 eV Last Energy change ... -7.4493e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6613e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 35 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.506759900681 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.000721981 -0.000090057 -0.000829020 2 C : -0.000519072 0.000135553 0.002768885 3 C : -0.000959868 0.000505980 0.000080965 4 H : -0.000004489 -0.000241469 -0.000112577 5 H : 0.000924004 -0.000462674 -0.000248606 6 H : 0.000299931 0.000529386 -0.000216019 7 C : 0.000132916 -0.000045623 -0.000521346 8 H : -0.000020955 0.000077176 -0.000064091 9 H : -0.000200895 0.000254230 0.000075849 10 H : 0.000059011 0.000223415 -0.000019329 11 C : -0.000235183 -0.000831190 -0.000714016 12 C : -0.000144569 0.000027753 -0.000029944 13 H : -0.000088228 0.000287343 -0.000040015 14 C : 0.000106961 0.000160518 -0.000057124 15 H : -0.000048010 0.000031308 0.000125227 16 C : 0.000114613 -0.000447366 0.000189805 17 H : -0.000016766 -0.000017493 0.000106766 18 C : 0.000085283 0.000444709 0.000083594 19 H : 0.000001486 0.000027386 0.000114938 20 C : -0.000015554 0.000325077 0.000121587 21 H : 0.000142693 0.000037110 0.000025065 Difference to translation invariance: : 0.0003352893 0.0009310724 0.0008405941 Norm of the cartesian gradient ... 0.0038078197 RMS gradient ... 0.0004797402 MAX gradient ... 0.0027688850 ------- TIMINGS ------- Total SCF gradient time ... 9.166 sec One electron gradient .... 0.096 sec ( 1.0%) Prescreening matrices .... 0.137 sec ( 1.5%) RI-J Coulomb gradient .... 0.874 sec ( 9.5%) COSX gradient .... 4.592 sec ( 50.1%) XC gradient .... 2.567 sec ( 28.0%) CPCM gradient .... 0.505 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.017 sec ( 0.2%) Potential .... 0.488 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.506759901 Eh Current gradient norm .... 0.003807820 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 .... 0.992369824 Lowest eigenvalues of augmented Hessian: -0.000065541 0.002475675 0.009507211 0.015143072 0.022686388 Length of the computed step .... 0.124244937 The final length of the internal step .... 0.124244937 Converting the step to cartesian space: Initial RMS(Int)= 0.0121250643 Transforming coordinates: Iter 0: RMS(Cart)= 0.0421181140 RMS(Int)= 0.6129645235 Iter 1: RMS(Cart)= 0.0005497367 RMS(Int)= 0.0002590694 Iter 2: RMS(Cart)= 0.0000138104 RMS(Int)= 0.0000040418 Iter 3: RMS(Cart)= 0.0000003653 RMS(Int)= 0.0000001725 Iter 4: RMS(Cart)= 0.0000000093 RMS(Int)= 0.0000000028 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000851308 0.0000050000 NO RMS gradient 0.0002625916 0.0001000000 NO MAX gradient 0.0008618053 0.0003000000 NO RMS step 0.0121250643 0.0020000000 NO MAX step 0.0518782061 0.0040000000 NO ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.21 Max(Dihed) 2.97 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0945 -0.000026 0.0001 1.0946 2. B(C 2,C 1) 1.5209 -0.000271 0.0001 1.5210 3. B(H 3,C 2) 1.0918 0.000006 0.0000 1.0918 4. B(H 4,C 2) 1.0921 -0.000203 0.0002 1.0923 5. B(H 5,C 2) 1.0921 -0.000021 -0.0001 1.0921 6. B(C 6,C 1) 1.5256 0.000531 -0.0005 1.5251 7. B(H 7,C 6) 1.0920 0.000010 0.0000 1.0920 8. B(H 8,C 6) 1.0928 0.000086 -0.0001 1.0927 9. B(H 9,C 6) 1.0920 -0.000038 -0.0000 1.0920 10. B(C 10,C 1) 1.5055 -0.000090 0.0007 1.5062 11. B(C 11,C 10) 1.3940 0.000325 -0.0005 1.3935 12. B(H 12,C 11) 1.0849 0.000058 -0.0002 1.0847 13. B(C 13,C 11) 1.3848 -0.000179 0.0003 1.3851 14. B(H 14,C 13) 1.0848 0.000019 -0.0001 1.0847 15. B(C 15,C 13) 1.3872 -0.000137 -0.0002 1.3870 16. B(H 16,C 15) 1.0839 0.000014 -0.0000 1.0839 17. B(C 17,C 15) 1.3843 -0.000383 0.0004 1.3847 18. B(H 18,C 17) 1.0845 0.000007 -0.0000 1.0845 19. B(C 19,C 17) 1.3867 0.000128 -0.0003 1.3864 20. B(C 19,C 10) 1.3900 -0.000180 0.0004 1.3904 21. B(H 20,C 19) 1.0858 -0.000029 0.0000 1.0858 22. A(C 2,C 1,C 10) 112.27 0.000783 0.07 112.34 23. A(H 0,C 1,C 10) 106.96 0.000377 -0.11 106.85 24. A(C 2,C 1,C 6) 111.37 -0.000024 -0.09 111.27 25. A(H 0,C 1,C 2) 107.48 -0.000197 0.03 107.51 26. A(C 6,C 1,C 10) 111.70 -0.000810 -0.05 111.65 27. A(H 0,C 1,C 6) 106.71 -0.000135 0.17 106.88 28. A(H 3,C 2,H 5) 108.10 0.000124 -0.06 108.04 29. A(H 4,C 2,H 5) 107.12 -0.000727 0.11 107.23 30. A(H 3,C 2,H 4) 108.17 0.000099 -0.03 108.14 31. A(C 1,C 2,H 5) 110.31 -0.000138 -0.03 110.29 32. A(C 1,C 2,H 3) 111.26 -0.000209 0.06 111.33 33. A(C 1,C 2,H 4) 111.71 0.000819 -0.06 111.65 34. A(H 8,C 6,H 9) 107.93 -0.000070 0.04 107.96 35. A(H 7,C 6,H 9) 108.04 -0.000066 -0.00 108.03 36. A(C 1,C 6,H 9) 111.05 0.000154 0.05 111.10 37. A(H 7,C 6,H 8) 107.83 0.000123 -0.02 107.81 38. A(C 1,C 6,H 8) 111.42 -0.000224 -0.06 111.36 39. A(C 1,C 6,H 7) 110.44 0.000084 0.00 110.44 40. A(C 1,C 10,C 19) 120.56 0.000862 -0.21 120.35 41. A(C 11,C 10,C 19) 117.87 -0.000240 0.00 117.87 42. A(C 1,C 10,C 11) 121.57 -0.000622 0.20 121.77 43. A(H 12,C 11,C 13) 118.92 -0.000315 0.02 118.94 44. A(C 10,C 11,C 13) 121.12 0.000190 -0.02 121.10 45. A(C 10,C 11,H 12) 119.95 0.000124 -0.00 119.95 46. A(H 14,C 13,C 15) 120.00 0.000038 -0.00 120.00 47. A(C 11,C 13,C 15) 120.24 -0.000119 0.03 120.27 48. A(C 11,C 13,H 14) 119.76 0.000080 -0.03 119.73 49. A(H 16,C 15,C 17) 120.34 -0.000023 0.00 120.35 50. A(C 13,C 15,C 17) 119.33 0.000062 -0.02 119.31 51. A(C 13,C 15,H 16) 120.33 -0.000039 0.01 120.34 52. A(C 15,C 17,H 18) 120.14 -0.000135 0.02 120.15 53. A(H 18,C 17,C 19) 119.74 0.000015 -0.00 119.73 54. A(C 15,C 17,C 19) 120.13 0.000120 -0.02 120.11 55. A(C 17,C 19,H 20) 119.68 0.000099 -0.04 119.64 56. A(C 10,C 19,H 20) 119.01 -0.000085 0.02 119.03 57. A(C 10,C 19,C 17) 121.31 -0.000014 0.02 121.33 58. D(H 5,C 2,C 1,C 6) -56.70 0.000051 -0.12 -56.82 59. D(H 3,C 2,C 1,H 0) -60.12 -0.000170 0.10 -60.02 60. D(H 4,C 2,C 1,C 6) 62.33 -0.000424 -0.04 62.28 61. D(H 3,C 2,C 1,C 10) 57.23 0.000610 0.01 57.25 62. D(H 4,C 2,C 1,C 10) -63.78 0.000062 0.05 -63.73 63. D(H 3,C 2,C 1,C 6) -176.67 0.000124 -0.08 -176.74 64. D(H 4,C 2,C 1,H 0) 178.88 -0.000718 0.13 179.01 65. D(H 5,C 2,C 1,C 10) 177.20 0.000538 -0.03 177.17 66. D(H 5,C 2,C 1,H 0) 59.85 -0.000242 0.05 59.90 67. D(H 8,C 6,C 1,C 2) -63.88 -0.000312 0.18 -63.69 68. D(H 8,C 6,C 1,H 0) 179.11 0.000017 0.10 179.20 69. D(H 7,C 6,C 1,C 10) -177.65 0.000142 0.10 -177.55 70. D(H 7,C 6,C 1,C 2) 55.94 -0.000248 0.12 56.06 71. D(H 8,C 6,C 1,C 10) 62.54 0.000078 0.16 62.70 72. D(H 7,C 6,C 1,H 0) -61.08 0.000081 0.03 -61.05 73. D(H 9,C 6,C 1,C 10) -57.81 0.000214 0.13 -57.68 74. D(H 9,C 6,C 1,C 2) 175.77 -0.000176 0.15 175.92 75. D(H 9,C 6,C 1,H 0) 58.76 0.000154 0.06 58.82 76. D(C 19,C 10,C 1,C 6) 116.15 0.000048 -2.86 113.29 77. D(C 19,C 10,C 1,C 2) -117.93 -0.000010 -2.97 -120.90 78. D(C 19,C 10,C 1,H 0) -0.27 0.000422 -2.97 -3.24 79. D(C 11,C 10,C 1,C 6) -63.83 0.000080 -2.76 -66.59 80. D(C 11,C 10,C 1,C 2) 62.09 0.000022 -2.87 59.22 81. D(C 11,C 10,C 1,H 0) 179.75 0.000454 -2.87 176.88 82. D(C 13,C 11,C 10,C 19) -0.17 0.000051 -0.14 -0.32 83. D(C 13,C 11,C 10,C 1) 179.81 0.000020 -0.24 179.57 84. D(H 12,C 11,C 10,C 19) -179.96 0.000094 -0.19 -180.16 85. D(H 12,C 11,C 10,C 1) 0.02 0.000063 -0.29 -0.27 86. D(C 15,C 13,C 11,C 10) 0.06 0.000021 0.02 0.08 87. D(H 14,C 13,C 11,H 12) -0.41 -0.000051 0.09 -0.32 88. D(H 14,C 13,C 11,C 10) 179.80 -0.000010 0.04 179.84 89. D(C 15,C 13,C 11,H 12) 179.85 -0.000020 0.07 179.92 90. D(C 17,C 15,C 13,H 14) -179.71 -0.000039 0.08 -179.64 91. D(C 17,C 15,C 13,C 11) 0.02 -0.000070 0.10 0.12 92. D(H 16,C 15,C 13,H 14) 0.12 0.000015 -0.03 0.09 93. D(H 16,C 15,C 13,C 11) 179.85 -0.000016 -0.01 179.84 94. D(C 19,C 17,C 15,H 16) -179.82 -0.000008 0.01 -179.80 95. D(C 19,C 17,C 15,C 13) 0.01 0.000046 -0.09 -0.08 96. D(H 18,C 17,C 15,H 16) -0.04 -0.000021 0.03 -0.01 97. D(H 18,C 17,C 15,C 13) 179.79 0.000033 -0.08 179.72 98. D(H 20,C 19,C 17,H 18) 0.25 -0.000007 0.00 0.25 99. D(C 10,C 19,C 17,H 18) -179.91 0.000040 -0.05 -179.96 100. D(C 10,C 19,C 17,C 15) -0.13 0.000027 -0.03 -0.16 101. D(H 20,C 19,C 10,C 11) -179.95 -0.000028 0.10 -179.85 102. D(H 20,C 19,C 10,C 1) 0.07 0.000003 0.19 0.25 103. D(H 20,C 19,C 17,C 15) -179.97 -0.000020 0.02 -179.95 104. D(C 17,C 19,C 10,C 11) 0.21 -0.000076 0.15 0.36 105. D(C 17,C 19,C 10,C 1) -179.77 -0.000045 0.24 -179.53 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.632954 -0.796330 -0.800895 C -0.309230 0.249242 -0.788984 C 0.800518 0.372974 0.243783 H 0.451331 0.087450 1.238050 H 1.187534 1.392865 0.299077 H 1.637612 -0.276780 -0.020229 C 0.200173 0.571209 -2.189956 H 1.047864 -0.068615 -2.443991 H 0.531436 1.609852 -2.264124 H -0.579445 0.412227 -2.937816 C -1.516969 1.076036 -0.433312 C -1.437934 2.457493 -0.268647 H -0.486888 2.964112 -0.392608 C -2.559385 3.205445 0.049830 H -2.471916 4.279322 0.175424 C -3.789671 2.586078 0.213183 H -4.667524 3.169947 0.464917 C -3.883620 1.213402 0.056981 H -4.837835 0.714459 0.186097 C -2.756857 0.470825 -0.261049 H -2.839490 -0.605012 -0.382542 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.196110 -1.504846 -1.513473 1 C 6.0000 0 12.011 -0.584360 0.470999 -1.490963 2 C 6.0000 0 12.011 1.512760 0.704818 0.460683 3 H 1.0000 0 1.008 0.852893 0.165256 2.339575 4 H 1.0000 0 1.008 2.244115 2.632133 0.565173 5 H 1.0000 0 1.008 3.094639 -0.523038 -0.038227 6 C 6.0000 0 12.011 0.378273 1.079429 -4.138417 7 H 1.0000 0 1.008 1.980176 -0.129663 -4.618473 8 H 1.0000 0 1.008 1.004268 3.042179 -4.278574 9 H 1.0000 0 1.008 -1.094992 0.778995 -5.551668 10 C 6.0000 0 12.011 -2.866656 2.033413 -0.818841 11 C 6.0000 0 12.011 -2.717302 4.643989 -0.507669 12 H 1.0000 0 1.008 -0.920085 5.601359 -0.741921 13 C 6.0000 0 12.011 -4.836537 6.057412 0.094165 14 H 1.0000 0 1.008 -4.671244 8.086746 0.331503 15 C 6.0000 0 12.011 -7.161440 4.886979 0.402858 16 H 1.0000 0 1.008 -8.820343 5.990332 0.878565 17 C 6.0000 0 12.011 -7.338978 2.292997 0.107679 18 H 1.0000 0 1.008 -9.142184 1.350132 0.351673 19 C 6.0000 0 12.011 -5.209705 0.889731 -0.493311 20 H 1.0000 0 1.008 -5.365858 -1.143307 -0.722899 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094605338529 0.00000000 0.00000000 C 2 1 0 1.521005401581 107.51008837 0.00000000 H 3 2 1 1.091797157104 111.32897055 299.98079340 H 3 2 1 1.092253015914 111.64506449 179.00833494 H 3 2 1 1.092066001050 110.28647645 59.90219780 C 2 1 3 1.525082778785 106.88460844 119.56444260 H 7 2 1 1.092010746572 110.44388886 298.95475389 H 7 2 1 1.092709324075 111.36326100 179.20267170 H 7 2 1 1.091959325238 111.09597935 58.81929380 C 2 1 3 1.506228801335 106.84356799 239.21087071 C 11 2 1 1.393479699463 121.77645091 176.88163987 H 12 11 2 1.084674004044 119.95141773 359.73017744 C 12 11 2 1.385103076418 121.10358286 179.56835029 H 14 12 11 1.084728825423 119.73099798 179.83904535 C 14 12 11 1.387047910014 120.27142742 0.08505894 H 16 14 12 1.083927912168 120.34264454 179.84240262 C 16 14 12 1.384725729927 119.31059799 0.11814759 H 18 16 14 1.084500879103 120.15423963 179.71562596 C 18 16 14 1.386418751086 120.11141855 359.91975730 H 20 18 16 1.085824579722 119.63674428 180.05047318 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068504314548 0.00000000 0.00000000 C 2 1 0 2.874283657204 107.51008837 0.00000000 H 3 2 1 2.063197620720 111.32897055 299.98079340 H 3 2 1 2.064059069027 111.64506449 179.00833494 H 3 2 1 2.063705662150 110.28647645 59.90219780 C 2 1 3 2.881988783463 106.88460844 119.56444260 H 7 2 1 2.063601246320 110.44388886 298.95475389 H 7 2 1 2.064921366485 111.36326100 179.20267170 H 7 2 1 2.063504074082 111.09597935 58.81929380 C 2 1 3 2.846359929548 106.84356799 239.21087071 C 11 2 1 2.633295005163 121.77645091 176.88163987 H 12 11 2 2.049736812228 119.95141773 359.73017744 C 12 11 2 2.617465481682 121.10358286 179.56835029 H 14 12 11 2.049840409619 119.73099798 179.83904535 C 14 12 11 2.621140684554 120.27142742 0.08505894 H 16 14 12 2.048326902910 120.34264454 179.84240262 C 16 14 12 2.616752400155 119.31059799 0.11814759 H 18 16 14 2.049409653502 120.15423963 179.71562596 C 18 16 14 2.619951746485 120.11141855 359.91975730 H 20 18 16 2.051911085155 119.63674428 180.05047318 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.813e-06 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.033 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) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22284 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22284 Total number of batches ... 361 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 103.96 (70.72%) Average number of basis functions per batch ... 252.94 (72.06%) Average number of large shells per batch ... 82.87 (79.72%) Average number of large basis fcns per batch ... 199.38 (78.83%) Maximum spatial batch extension ... 14.75, 14.15, 17.62 au Average spatial batch extension ... 0.32, 0.32, 0.32 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8324 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8324 Total number of batches ... 138 Average number of points per batch ... 60 Average number of grid points per atom ... 396 Average number of shells per batch ... 106.68 (72.57%) Average number of basis functions per batch ... 260.58 (74.24%) Average number of large shells per batch ... 85.74 (80.37%) Average number of large basis fcns per batch ... 206.47 (79.24%) Maximum spatial batch extension ... 8.46, 14.06, 9.56 au Average spatial batch extension ... 0.37, 0.42, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10620 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10620 Total number of batches ... 172 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 107.91 (73.41%) Average number of basis functions per batch ... 264.00 (75.21%) Average number of large shells per batch ... 87.70 (81.27%) Average number of large basis fcns per batch ... 212.30 (80.42%) Maximum spatial batch extension ... 6.41, 15.23, 9.59 au Average spatial batch extension ... 0.30, 0.33, 0.32 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19405 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19405 Total number of batches ... 313 Average number of points per batch ... 61 Average number of grid points per atom ... 924 Average number of shells per batch ... 105.02 (71.45%) Average number of basis functions per batch ... 256.10 (72.96%) Average number of large shells per batch ... 83.88 (79.87%) Average number of large basis fcns per batch ... 202.22 (78.96%) Maximum spatial batch extension ... 14.07, 13.86, 16.90 au Average spatial batch extension ... 0.34, 0.35, 0.36 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.325 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 698 GEPOL Volume ... 1159.3166 GEPOL Surface-area ... 631.3268 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 -349.5050217559 0.000000000000 0.00064845 0.00001321 0.0041112 0.005581601 1 -349.5053067966 -0.000285040701 0.00054417 0.00001998 0.0037267 0.005043057 2 -349.5057757428 -0.000468946199 0.00087558 0.00003214 0.0029971 0.004035741 3 -349.5063118857 -0.000536142950 0.00131220 0.00004802 0.0018046 0.002421619 *** 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 -349.50661419 -0.0003023066 0.000022 0.000022 0.000015 0.000000 *** Restarting incremental Fock matrix formation *** 5 -349.50661416 0.0000000277 0.000007 0.000030 0.000014 0.000000 6 -349.50661416 0.0000000087 0.000013 0.000025 0.000007 0.000000 7 -349.50661416 -0.0000000070 0.000003 0.000010 0.000003 0.000000 8 -349.50661416 -0.0000000015 0.000004 0.000006 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86568 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86568 Total number of batches ... 1362 Average number of points per batch ... 63 Average number of grid points per atom ... 4122 Average number of shells per batch ... 98.80 (67.21%) Average number of basis functions per batch ... 239.69 (68.29%) Average number of large shells per batch ... 77.24 (78.19%) Average number of large basis fcns per batch ... 184.60 (77.02%) Maximum spatial batch extension ... 9.98, 13.76, 10.38 au Average spatial batch extension ... 0.21, 0.23, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000166765 Integrated number of electrons ... 66.000147623 Previous integrated no of electrons ... 66.001930240 Old exchange energy = -5.918281979 Eh New exchange energy = -5.918253502 Eh Exchange energy change after final integration = 0.000028477 Eh Total energy after final integration = -349.506752448 Eh Final COS-X integration done in = 4.509 sec Total Energy : -349.50675245 Eh -9510.56224 eV Last Energy change ... 4.4283e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 Total SCF time: 0 days 0 hours 0 min 34 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.506752447943 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.000535407 -0.000117955 -0.000595578 2 C : -0.000499080 -0.000297163 0.001738014 3 C : -0.000778131 0.000523192 0.000093831 4 H : 0.000108952 -0.000195029 -0.000092281 5 H : 0.000710242 -0.000146395 -0.000268094 6 H : 0.000200178 0.000374380 -0.000180184 7 C : 0.000176394 0.000062757 -0.000222025 8 H : -0.000030874 0.000115570 -0.000047425 9 H : -0.000090835 0.000077501 0.000048798 10 H : 0.000042994 0.000166055 0.000002268 11 C : -0.000016926 0.000065798 -0.000746721 12 C : -0.000082010 -0.000001397 0.000107298 13 H : -0.000099220 0.000138497 0.000065956 14 C : 0.000063928 0.000151074 0.000166247 15 H : -0.000052465 0.000014722 0.000092647 16 C : 0.000018156 -0.000137856 0.000035613 17 H : -0.000023978 -0.000020985 0.000103105 18 C : 0.000129501 0.000053994 0.000081924 19 H : 0.000021066 0.000007679 0.000080764 20 C : -0.000069795 0.000188750 0.000184034 21 H : 0.000066064 0.000008347 0.000028772 Difference to translation invariance: : 0.0003295681 0.0010315382 0.0006769644 Norm of the cartesian gradient ... 0.0025966241 RMS gradient ... 0.0003271439 MAX gradient ... 0.0017380139 ------- TIMINGS ------- Total SCF gradient time ... 9.175 sec One electron gradient .... 0.097 sec ( 1.1%) Prescreening matrices .... 0.138 sec ( 1.5%) RI-J Coulomb gradient .... 0.870 sec ( 9.5%) COSX gradient .... 4.577 sec ( 49.9%) XC gradient .... 2.560 sec ( 27.9%) CPCM gradient .... 0.500 sec ( 5.5%) A-Matrix (El+Nuc) .... 0.016 sec ( 0.2%) Potential .... 0.484 sec ( 5.3%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.506752448 Eh Current gradient norm .... 0.002596624 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 .... 0.999915023 Lowest eigenvalues of augmented Hessian: -0.000010162 0.002717541 0.009473594 0.015831681 0.022757329 Length of the computed step .... 0.013037438 The final length of the internal step .... 0.013037438 Converting the step to cartesian space: Initial RMS(Int)= 0.0012723236 Transforming coordinates: Iter 0: RMS(Cart)= 0.0031184248 RMS(Int)= 0.0012716058 Iter 1: RMS(Cart)= 0.0000059812 RMS(Int)= 0.0000023022 Iter 2: RMS(Cart)= 0.0000000162 RMS(Int)= 0.0000000068 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000074527 0.0000050000 NO RMS gradient 0.0001485181 0.0001000000 NO MAX gradient 0.0005794891 0.0003000000 NO RMS step 0.0012723236 0.0020000000 YES MAX step 0.0060481664 0.0040000000 NO ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.11 Max(Dihed) 0.35 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0946 0.000038 -0.0001 1.0945 2. B(C 2,C 1) 1.5210 -0.000201 0.0004 1.5214 3. B(H 3,C 2) 1.0918 -0.000025 0.0001 1.0919 4. B(H 4,C 2) 1.0923 0.000015 -0.0000 1.0922 5. B(H 5,C 2) 1.0921 -0.000014 0.0000 1.0921 6. B(C 6,C 1) 1.5251 0.000238 -0.0005 1.5246 7. B(H 7,C 6) 1.0920 -0.000023 0.0000 1.0920 8. B(H 8,C 6) 1.0927 -0.000055 0.0001 1.0928 9. B(H 9,C 6) 1.0920 -0.000038 0.0001 1.0920 10. B(C 10,C 1) 1.5062 0.000156 -0.0000 1.5062 11. B(C 11,C 10) 1.3935 0.000161 -0.0002 1.3933 12. B(H 12,C 11) 1.0847 -0.000040 0.0000 1.0847 13. B(C 13,C 11) 1.3851 -0.000020 0.0001 1.3852 14. B(H 14,C 13) 1.0847 -0.000004 -0.0000 1.0847 15. B(C 15,C 13) 1.3870 -0.000050 0.0000 1.3871 16. B(H 16,C 15) 1.0839 0.000016 -0.0000 1.0839 17. B(C 17,C 15) 1.3847 -0.000115 0.0002 1.3849 18. B(H 18,C 17) 1.0845 -0.000004 0.0000 1.0845 19. B(C 19,C 17) 1.3864 -0.000038 -0.0000 1.3864 20. B(C 19,C 10) 1.3904 -0.000003 0.0001 1.3905 21. B(H 20,C 19) 1.0858 0.000009 -0.0000 1.0858 22. A(C 2,C 1,C 10) 112.34 0.000439 -0.11 112.22 23. A(H 0,C 1,C 10) 106.84 0.000233 -0.06 106.78 24. A(C 2,C 1,C 6) 111.28 -0.000263 0.01 111.29 25. A(H 0,C 1,C 2) 107.51 0.000022 0.01 107.52 26. A(C 6,C 1,C 10) 111.65 -0.000291 0.09 111.74 27. A(H 0,C 1,C 6) 106.88 -0.000135 0.07 106.95 28. A(H 3,C 2,H 5) 108.04 0.000032 -0.04 108.00 29. A(H 4,C 2,H 5) 107.23 -0.000471 0.10 107.32 30. A(H 3,C 2,H 4) 108.14 0.000100 -0.03 108.11 31. A(C 1,C 2,H 5) 110.29 -0.000152 0.03 110.32 32. A(C 1,C 2,H 3) 111.33 -0.000002 0.03 111.36 33. A(C 1,C 2,H 4) 111.65 0.000468 -0.09 111.56 34. A(H 8,C 6,H 9) 107.96 -0.000029 0.03 107.99 35. A(H 7,C 6,H 9) 108.03 -0.000039 -0.01 108.02 36. A(C 1,C 6,H 9) 111.10 0.000078 0.00 111.10 37. A(H 7,C 6,H 8) 107.81 0.000041 -0.02 107.78 38. A(C 1,C 6,H 8) 111.36 -0.000093 0.03 111.39 39. A(C 1,C 6,H 7) 110.44 0.000040 -0.02 110.42 40. A(C 1,C 10,C 19) 120.35 0.000229 -0.07 120.29 41. A(C 11,C 10,C 19) 117.87 -0.000171 0.01 117.88 42. A(C 1,C 10,C 11) 121.78 -0.000058 0.05 121.83 43. A(H 12,C 11,C 13) 118.94 -0.000171 0.03 118.97 44. A(C 10,C 11,C 13) 121.10 0.000124 -0.01 121.09 45. A(C 10,C 11,H 12) 119.95 0.000048 -0.01 119.94 46. A(H 14,C 13,C 15) 120.00 0.000018 -0.00 119.99 47. A(C 11,C 13,C 15) 120.27 -0.000075 0.02 120.29 48. A(C 11,C 13,H 14) 119.73 0.000057 -0.01 119.72 49. A(H 16,C 15,C 17) 120.35 -0.000010 0.00 120.35 50. A(C 13,C 15,C 17) 119.31 0.000015 -0.01 119.30 51. A(C 13,C 15,H 16) 120.34 -0.000005 0.00 120.34 52. A(C 15,C 17,H 18) 120.15 -0.000074 0.01 120.17 53. A(H 18,C 17,C 19) 119.73 0.000003 -0.00 119.73 54. A(C 15,C 17,C 19) 120.11 0.000070 -0.01 120.10 55. A(C 17,C 19,H 20) 119.64 -0.000003 -0.02 119.62 56. A(C 10,C 19,H 20) 119.03 -0.000034 0.01 119.04 57. A(C 10,C 19,C 17) 121.33 0.000038 0.00 121.34 58. D(H 5,C 2,C 1,C 6) -56.82 0.000104 -0.05 -56.87 59. D(H 3,C 2,C 1,H 0) -60.02 -0.000128 0.06 -59.96 60. D(H 4,C 2,C 1,C 6) 62.28 -0.000285 0.04 62.32 61. D(H 3,C 2,C 1,C 10) 57.25 0.000419 -0.08 57.17 62. D(H 4,C 2,C 1,C 10) -63.73 -0.000032 0.00 -63.72 63. D(H 3,C 2,C 1,C 6) -176.74 0.000166 -0.04 -176.79 64. D(H 4,C 2,C 1,H 0) 179.01 -0.000579 0.14 179.15 65. D(H 5,C 2,C 1,C 10) 177.17 0.000357 -0.08 177.08 66. D(H 5,C 2,C 1,H 0) 59.90 -0.000190 0.05 59.96 67. D(H 8,C 6,C 1,C 2) -63.69 -0.000128 -0.00 -63.69 68. D(H 8,C 6,C 1,H 0) 179.20 0.000067 -0.07 179.13 69. D(H 7,C 6,C 1,C 10) -177.55 0.000041 -0.10 -177.65 70. D(H 7,C 6,C 1,C 2) 56.06 -0.000110 -0.03 56.03 71. D(H 8,C 6,C 1,C 10) 62.70 0.000023 -0.08 62.62 72. D(H 7,C 6,C 1,H 0) -61.05 0.000085 -0.10 -61.14 73. D(H 9,C 6,C 1,C 10) -57.68 0.000070 -0.13 -57.81 74. D(H 9,C 6,C 1,C 2) 175.92 -0.000082 -0.05 175.87 75. D(H 9,C 6,C 1,H 0) 58.82 0.000114 -0.12 58.70 76. D(C 19,C 10,C 1,C 6) 113.29 0.000063 -0.26 113.04 77. D(C 19,C 10,C 1,C 2) -120.90 -0.000175 -0.26 -121.16 78. D(C 19,C 10,C 1,H 0) -3.24 0.000242 -0.35 -3.58 79. D(C 11,C 10,C 1,C 6) -66.59 -0.000004 -0.06 -66.65 80. D(C 11,C 10,C 1,C 2) 59.22 -0.000241 -0.06 59.16 81. D(C 11,C 10,C 1,H 0) 176.88 0.000176 -0.15 176.73 82. D(C 13,C 11,C 10,C 19) -0.32 -0.000016 0.08 -0.24 83. D(C 13,C 11,C 10,C 1) 179.57 0.000049 -0.12 179.45 84. D(H 12,C 11,C 10,C 19) 179.84 -0.000022 0.08 179.92 85. D(H 12,C 11,C 10,C 1) -0.27 0.000043 -0.12 -0.39 86. D(C 15,C 13,C 11,C 10) 0.09 -0.000010 -0.00 0.08 87. D(H 14,C 13,C 11,H 12) -0.32 0.000012 -0.02 -0.34 88. D(H 14,C 13,C 11,C 10) 179.84 0.000006 -0.02 179.82 89. D(C 15,C 13,C 11,H 12) 179.92 -0.000004 -0.00 179.92 90. D(C 17,C 15,C 13,H 14) -179.64 0.000010 -0.04 -179.67 91. D(C 17,C 15,C 13,C 11) 0.12 0.000027 -0.06 0.06 92. D(H 16,C 15,C 13,H 14) 0.09 -0.000002 -0.01 0.08 93. D(H 16,C 15,C 13,C 11) 179.84 0.000015 -0.03 179.81 94. D(C 19,C 17,C 15,H 16) -179.80 -0.000004 0.01 -179.80 95. D(C 19,C 17,C 15,C 13) -0.08 -0.000016 0.04 -0.04 96. D(H 18,C 17,C 15,H 16) -0.01 -0.000003 0.02 0.01 97. D(H 18,C 17,C 15,C 13) 179.72 -0.000015 0.05 179.76 98. D(H 20,C 19,C 17,H 18) 0.25 -0.000011 0.02 0.28 99. D(C 10,C 19,C 17,H 18) -179.96 -0.000012 0.04 -179.92 100. D(C 10,C 19,C 17,C 15) -0.16 -0.000012 0.04 -0.12 101. D(H 20,C 19,C 10,C 11) -179.86 0.000026 -0.09 -179.95 102. D(H 20,C 19,C 10,C 1) 0.26 -0.000038 0.10 0.36 103. D(H 20,C 19,C 17,C 15) -179.95 -0.000011 0.03 -179.92 104. D(C 17,C 19,C 10,C 11) 0.36 0.000027 -0.10 0.25 105. D(C 17,C 19,C 10,C 1) -179.53 -0.000037 0.09 -179.44 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.634364 -0.795853 -0.798786 C -0.309346 0.249282 -0.789480 C 0.800907 0.374675 0.243183 H 0.452310 0.091354 1.238345 H 1.186224 1.395319 0.296222 H 1.638047 -0.275765 -0.019089 C 0.199299 0.569158 -2.190647 H 1.047308 -0.070754 -2.443547 H 0.530457 1.607743 -2.266944 H -0.580326 0.408042 -2.938120 C -1.516052 1.076679 -0.431769 C -1.437100 2.457790 -0.266018 H -0.485759 2.964213 -0.388782 C -2.559029 3.205311 0.052055 H -2.471591 4.279037 0.178926 C -3.789532 2.585902 0.213837 H -4.667479 3.169534 0.465686 C -3.883530 1.213331 0.055236 H -4.837881 0.714112 0.182296 C -2.756445 0.471312 -0.262781 H -2.839368 -0.604222 -0.386634 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.198774 -1.503943 -1.509486 1 C 6.0000 0 12.011 -0.584580 0.471074 -1.491901 2 C 6.0000 0 12.011 1.513496 0.708033 0.459548 3 H 1.0000 0 1.008 0.854742 0.172634 2.340133 4 H 1.0000 0 1.008 2.241638 2.636771 0.559779 5 H 1.0000 0 1.008 3.095461 -0.521121 -0.036072 6 C 6.0000 0 12.011 0.376621 1.075554 -4.139723 7 H 1.0000 0 1.008 1.979125 -0.133705 -4.617635 8 H 1.0000 0 1.008 1.002418 3.038194 -4.283903 9 H 1.0000 0 1.008 -1.096657 0.771087 -5.552242 10 C 6.0000 0 12.011 -2.864924 2.034628 -0.815924 11 C 6.0000 0 12.011 -2.715725 4.644549 -0.502701 12 H 1.0000 0 1.008 -0.917951 5.601551 -0.734691 13 C 6.0000 0 12.011 -4.835864 6.057160 0.098370 14 H 1.0000 0 1.008 -4.670629 8.086208 0.338121 15 C 6.0000 0 12.011 -7.161178 4.886646 0.404093 16 H 1.0000 0 1.008 -8.820256 5.989551 0.880019 17 C 6.0000 0 12.011 -7.338809 2.292864 0.104381 18 H 1.0000 0 1.008 -9.142271 1.349477 0.344489 19 C 6.0000 0 12.011 -5.208926 0.890650 -0.496584 20 H 1.0000 0 1.008 -5.365628 -1.141813 -0.730633 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094544870177 0.00000000 0.00000000 C 2 1 0 1.521439657703 107.52720713 0.00000000 H 3 2 1 1.091851199791 111.36225204 300.03729235 H 3 2 1 1.092243798390 111.55587477 179.14720691 H 3 2 1 1.092090698058 110.32163112 59.95530038 C 2 1 3 1.524568799434 106.95372353 119.62327059 H 7 2 1 1.092045996173 110.42425172 298.85965615 H 7 2 1 1.092769156912 111.38820322 179.13270718 H 7 2 1 1.092011949118 111.09647316 58.69832167 C 2 1 3 1.506215085494 106.77696274 239.37490510 C 11 2 1 1.393259967795 121.82900601 176.73427389 H 12 11 2 1.084705086585 119.93661435 359.61296978 C 12 11 2 1.385165534962 121.08943838 179.45380329 H 14 12 11 1.084725639316 119.71970954 179.81532169 C 14 12 11 1.387075656018 120.28655532 0.08335496 H 16 14 12 1.083902480067 120.34499283 179.81406070 C 16 14 12 1.384896910539 119.30363774 0.05974910 H 18 16 14 1.084504520913 120.16776765 179.76127780 C 18 16 14 1.386379853808 120.10244514 359.95711109 H 20 18 16 1.085811997935 119.61921612 180.08289313 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068390045922 0.00000000 0.00000000 C 2 1 0 2.875104282346 107.52720713 0.00000000 H 3 2 1 2.063299746598 111.36225204 300.03729235 H 3 2 1 2.064041650432 111.55587477 179.14720691 H 3 2 1 2.063752332733 110.32163112 59.95530038 C 2 1 3 2.881017503251 106.95372353 119.62327059 H 7 2 1 2.063667858412 110.42425172 298.85965615 H 7 2 1 2.065034434159 111.38820322 179.13270718 H 7 2 1 2.063603518803 111.09647316 58.69832167 C 2 1 3 2.846334010365 106.77696274 239.37490510 C 11 2 1 2.632879772489 121.82900601 176.73427389 H 12 11 2 2.049795549717 119.93661435 359.61296978 C 12 11 2 2.617583511225 121.08943838 179.45380329 H 14 12 11 2.049834388751 119.71970954 179.81532169 C 14 12 11 2.621193116903 120.28655532 0.08335496 H 16 14 12 2.048278843205 120.34499283 179.81406070 C 16 14 12 2.617075884632 119.30363774 0.05974910 H 18 16 14 2.049416535525 120.16776765 179.76127780 C 18 16 14 2.619878241283 120.10244514 359.95711109 H 20 18 16 2.051887309023 119.61921612 180.08289313 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.815e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22283 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22283 Total number of batches ... 362 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 104.06 (70.79%) Average number of basis functions per batch ... 253.21 (72.14%) Average number of large shells per batch ... 82.96 (79.72%) Average number of large basis fcns per batch ... 199.68 (78.86%) Maximum spatial batch extension ... 14.75, 14.15, 17.61 au Average spatial batch extension ... 0.32, 0.32, 0.32 au Time for grid setup = 0.095 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) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8325 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8325 Total number of batches ... 138 Average number of points per batch ... 60 Average number of grid points per atom ... 396 Average number of shells per batch ... 107.00 (72.79%) Average number of basis functions per batch ... 260.68 (74.27%) Average number of large shells per batch ... 85.95 (80.32%) Average number of large basis fcns per batch ... 207.21 (79.49%) Maximum spatial batch extension ... 8.46, 14.06, 9.56 au Average spatial batch extension ... 0.37, 0.42, 0.41 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10621 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10621 Total number of batches ... 172 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 107.91 (73.41%) Average number of basis functions per batch ... 264.00 (75.21%) Average number of large shells per batch ... 87.83 (81.39%) Average number of large basis fcns per batch ... 212.70 (80.57%) Maximum spatial batch extension ... 6.41, 15.23, 9.59 au Average spatial batch extension ... 0.30, 0.33, 0.32 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19405 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19405 Total number of batches ... 313 Average number of points per batch ... 61 Average number of grid points per atom ... 924 Average number of shells per batch ... 104.88 (71.35%) Average number of basis functions per batch ... 255.46 (72.78%) Average number of large shells per batch ... 83.78 (79.88%) Average number of large basis fcns per batch ... 201.88 (79.02%) Maximum spatial batch extension ... 14.07, 13.86, 16.90 au Average spatial batch extension ... 0.34, 0.35, 0.36 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.328 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 697 GEPOL Volume ... 1159.5388 GEPOL Surface-area ... 631.3634 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -349.50660391 -349.5066039089 0.000294 0.000294 0.000055 0.000001 *** Restarting incremental Fock matrix formation *** 1 -349.50660564 -0.0000017342 0.000267 0.000690 0.000494 0.000011 2 -349.50661349 -0.0000078445 0.000022 0.000055 0.000046 0.000001 3 -349.50661351 -0.0000000247 0.000022 0.000054 0.000020 0.000000 4 -349.50661353 -0.0000000188 0.000014 0.000030 0.000009 0.000000 5 -349.50661354 -0.0000000081 0.000006 0.000013 0.000005 0.000000 6 -349.50661354 -0.0000000019 0.000003 0.000006 0.000003 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86561 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86561 Total number of batches ... 1363 Average number of points per batch ... 63 Average number of grid points per atom ... 4122 Average number of shells per batch ... 98.78 (67.20%) Average number of basis functions per batch ... 239.78 (68.31%) Average number of large shells per batch ... 77.31 (78.27%) Average number of large basis fcns per batch ... 184.70 (77.03%) Maximum spatial batch extension ... 9.98, 13.76, 10.38 au Average spatial batch extension ... 0.21, 0.23, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000169048 Integrated number of electrons ... 66.000144719 Previous integrated no of electrons ... 66.001873575 Old exchange energy = -5.918275628 Eh New exchange energy = -5.918247310 Eh Exchange energy change after final integration = 0.000028318 Eh Total energy after final integration = -349.506754268 Eh Final COS-X integration done in = 4.513 sec Total Energy : -349.50675427 Eh -9510.56229 eV Last Energy change ... 3.2227e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2164e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 30 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.506754267522 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.000424432 -0.000055759 -0.000503748 2 C : -0.000591516 -0.000339312 0.000974460 3 C : -0.000672645 0.000580866 0.000193630 4 H : 0.000185948 -0.000181799 -0.000031088 5 H : 0.000540961 -0.000072870 -0.000271605 6 H : 0.000168496 0.000264462 -0.000124794 7 C : 0.000138068 0.000068879 -0.000062670 8 H : -0.000009731 0.000116370 -0.000036054 9 H : -0.000031785 0.000097011 0.000033553 10 H : 0.000015135 0.000113835 -0.000008759 11 C : 0.000240402 0.000281455 -0.000223167 12 C : -0.000092106 -0.000040008 0.000045433 13 H : -0.000047509 0.000098143 0.000055770 14 C : 0.000057264 0.000116514 0.000099064 15 H : -0.000041910 0.000008097 0.000095406 16 C : -0.000046649 -0.000020202 0.000097709 17 H : -0.000013982 -0.000030332 0.000106602 18 C : 0.000095337 -0.000066618 0.000050408 19 H : 0.000028580 -0.000014046 0.000076676 20 C : -0.000049079 0.000100308 0.000061361 21 H : 0.000029340 0.000011996 0.000028597 Difference to translation invariance: : 0.0003270511 0.0010369896 0.0006567817 Norm of the cartesian gradient ... 0.0019020626 RMS gradient ... 0.0002396374 MAX gradient ... 0.0009744597 ------- TIMINGS ------- Total SCF gradient time ... 9.211 sec One electron gradient .... 0.097 sec ( 1.1%) Prescreening matrices .... 0.141 sec ( 1.5%) RI-J Coulomb gradient .... 0.874 sec ( 9.5%) COSX gradient .... 4.586 sec ( 49.8%) XC gradient .... 2.557 sec ( 27.8%) CPCM gradient .... 0.496 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.016 sec ( 0.2%) Potential .... 0.480 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.506754268 Eh Current gradient norm .... 0.001902063 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 .... 0.999896320 Lowest eigenvalues of augmented Hessian: -0.000010274 0.002891272 0.009174937 0.016558950 0.022868387 Length of the computed step .... 0.014401135 The final length of the internal step .... 0.014401135 Converting the step to cartesian space: Initial RMS(Int)= 0.0014054068 Transforming coordinates: Iter 0: RMS(Cart)= 0.0038504103 RMS(Int)= 0.0014054490 Iter 1: RMS(Cart)= 0.0000085357 RMS(Int)= 0.0000038055 Iter 2: RMS(Cart)= 0.0000000201 RMS(Int)= 0.0000000115 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000018196 0.0000050000 YES RMS gradient 0.0001025881 0.0001000000 NO MAX gradient 0.0004763605 0.0003000000 NO RMS step 0.0014054068 0.0020000000 YES MAX step 0.0044958123 0.0040000000 NO ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.18 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 1,H 0) 1.0945 0.000009 -0.0001 1.0945 2. B(C 2,C 1) 1.5214 -0.000064 0.0005 1.5219 3. B(H 3,C 2) 1.0919 0.000003 0.0000 1.0919 4. B(H 4,C 2) 1.0922 0.000023 -0.0000 1.0922 5. B(H 5,C 2) 1.0921 0.000013 -0.0000 1.0921 6. B(C 6,C 1) 1.5246 0.000101 -0.0007 1.5238 7. B(H 7,C 6) 1.0920 -0.000009 0.0000 1.0921 8. B(H 8,C 6) 1.0928 -0.000018 0.0000 1.0928 9. B(H 9,C 6) 1.0920 -0.000004 0.0000 1.0921 10. B(C 10,C 1) 1.5062 0.000048 0.0001 1.5063 11. B(C 11,C 10) 1.3933 0.000025 -0.0002 1.3931 12. B(H 12,C 11) 1.0847 -0.000012 0.0000 1.0847 13. B(C 13,C 11) 1.3852 0.000012 0.0000 1.3852 14. B(H 14,C 13) 1.0847 -0.000010 0.0000 1.0847 15. B(C 15,C 13) 1.3871 0.000026 0.0000 1.3871 16. B(H 16,C 15) 1.0839 0.000003 -0.0000 1.0839 17. B(C 17,C 15) 1.3849 0.000000 0.0001 1.3850 18. B(H 18,C 17) 1.0845 -0.000001 -0.0000 1.0845 19. B(C 19,C 17) 1.3864 -0.000055 0.0000 1.3864 20. B(C 19,C 10) 1.3905 0.000048 0.0000 1.3906 21. B(H 20,C 19) 1.0858 0.000008 -0.0000 1.0858 22. A(C 2,C 1,C 10) 112.22 0.000189 -0.18 112.04 23. A(H 0,C 1,C 10) 106.78 0.000186 -0.12 106.65 24. A(C 2,C 1,C 6) 111.29 -0.000243 0.08 111.36 25. A(H 0,C 1,C 2) 107.53 0.000101 -0.00 107.52 26. A(C 6,C 1,C 10) 111.73 -0.000069 0.13 111.86 27. A(H 0,C 1,C 6) 106.95 -0.000153 0.10 107.05 28. A(H 3,C 2,H 5) 108.00 -0.000055 -0.04 107.97 29. A(H 4,C 2,H 5) 107.33 -0.000329 0.16 107.49 30. A(H 3,C 2,H 4) 108.11 0.000086 -0.06 108.05 31. A(C 1,C 2,H 5) 110.32 -0.000129 0.07 110.39 32. A(C 1,C 2,H 3) 111.36 0.000143 0.01 111.37 33. A(C 1,C 2,H 4) 111.56 0.000261 -0.14 111.41 34. A(H 8,C 6,H 9) 107.99 -0.000006 0.03 108.01 35. A(H 7,C 6,H 9) 108.02 -0.000026 -0.01 108.01 36. A(C 1,C 6,H 9) 111.10 0.000045 -0.01 111.08 37. A(H 7,C 6,H 8) 107.78 0.000015 -0.03 107.75 38. A(C 1,C 6,H 8) 111.39 -0.000042 0.05 111.44 39. A(C 1,C 6,H 7) 110.42 0.000014 -0.03 110.40 40. A(C 1,C 10,C 19) 120.29 0.000027 -0.05 120.23 41. A(C 11,C 10,C 19) 117.88 -0.000089 0.03 117.91 42. A(C 1,C 10,C 11) 121.83 0.000062 0.03 121.86 43. A(H 12,C 11,C 13) 118.97 -0.000085 0.04 119.02 44. A(C 10,C 11,C 13) 121.09 0.000074 -0.02 121.07 45. A(C 10,C 11,H 12) 119.94 0.000011 -0.02 119.92 46. A(H 14,C 13,C 15) 119.99 0.000009 -0.01 119.99 47. A(C 11,C 13,C 15) 120.29 -0.000036 0.02 120.30 48. A(C 11,C 13,H 14) 119.72 0.000027 -0.01 119.71 49. A(H 16,C 15,C 17) 120.35 0.000004 0.01 120.36 50. A(C 13,C 15,C 17) 119.30 -0.000018 -0.00 119.30 51. A(C 13,C 15,H 16) 120.34 0.000014 -0.00 120.34 52. A(C 15,C 17,H 18) 120.17 -0.000030 0.02 120.19 53. A(H 18,C 17,C 19) 119.73 -0.000001 -0.01 119.72 54. A(C 15,C 17,C 19) 120.10 0.000031 -0.01 120.09 55. A(C 17,C 19,H 20) 119.62 -0.000040 -0.01 119.61 56. A(C 10,C 19,H 20) 119.04 0.000003 0.02 119.06 57. A(C 10,C 19,C 17) 121.34 0.000037 -0.00 121.33 58. D(H 5,C 2,C 1,C 6) -56.87 0.000111 -0.07 -56.94 59. D(H 3,C 2,C 1,H 0) -59.96 -0.000087 0.09 -59.88 60. D(H 4,C 2,C 1,C 6) 62.32 -0.000218 0.09 62.42 61. D(H 3,C 2,C 1,C 10) 57.17 0.000309 -0.17 57.00 62. D(H 4,C 2,C 1,C 10) -63.72 -0.000081 0.00 -63.72 63. D(H 3,C 2,C 1,C 6) -176.79 0.000172 -0.08 -176.86 64. D(H 4,C 2,C 1,H 0) 179.15 -0.000476 0.26 179.40 65. D(H 5,C 2,C 1,C 10) 177.08 0.000248 -0.16 176.93 66. D(H 5,C 2,C 1,H 0) 59.96 -0.000148 0.10 60.05 67. D(H 8,C 6,C 1,C 2) -63.69 -0.000033 -0.05 -63.75 68. D(H 8,C 6,C 1,H 0) 179.13 0.000069 -0.15 178.98 69. D(H 7,C 6,C 1,C 10) -177.65 -0.000026 -0.15 -177.81 70. D(H 7,C 6,C 1,C 2) 56.03 -0.000032 -0.07 55.96 71. D(H 8,C 6,C 1,C 10) 62.62 -0.000026 -0.13 62.49 72. D(H 7,C 6,C 1,H 0) -61.14 0.000069 -0.17 -61.31 73. D(H 9,C 6,C 1,C 10) -57.81 -0.000020 -0.20 -58.01 74. D(H 9,C 6,C 1,C 2) 175.87 -0.000027 -0.11 175.76 75. D(H 9,C 6,C 1,H 0) 58.70 0.000075 -0.22 58.48 76. D(C 19,C 10,C 1,C 6) 113.04 0.000037 0.16 113.19 77. D(C 19,C 10,C 1,C 2) -121.16 -0.000194 0.22 -120.94 78. D(C 19,C 10,C 1,H 0) -3.58 0.000148 0.04 -3.55 79. D(C 11,C 10,C 1,C 6) -66.65 0.000032 0.17 -66.48 80. D(C 11,C 10,C 1,C 2) 59.16 -0.000199 0.23 59.39 81. D(C 11,C 10,C 1,H 0) 176.73 0.000143 0.05 176.78 82. D(C 13,C 11,C 10,C 19) -0.24 0.000007 0.00 -0.23 83. D(C 13,C 11,C 10,C 1) 179.45 0.000012 -0.00 179.45 84. D(H 12,C 11,C 10,C 19) 179.92 0.000000 0.02 179.94 85. D(H 12,C 11,C 10,C 1) -0.39 0.000005 0.01 -0.37 86. D(C 15,C 13,C 11,C 10) 0.08 -0.000008 0.01 0.10 87. D(H 14,C 13,C 11,H 12) -0.34 0.000003 -0.01 -0.35 88. D(H 14,C 13,C 11,C 10) 179.82 -0.000004 0.01 179.83 89. D(C 15,C 13,C 11,H 12) 179.93 -0.000000 -0.00 179.92 90. D(C 17,C 15,C 13,H 14) -179.67 -0.000000 -0.01 -179.68 91. D(C 17,C 15,C 13,C 11) 0.06 0.000003 -0.01 0.05 92. D(H 16,C 15,C 13,H 14) 0.08 0.000001 -0.02 0.06 93. D(H 16,C 15,C 13,C 11) 179.81 0.000004 -0.02 179.79 94. D(C 19,C 17,C 15,H 16) -179.80 0.000000 0.01 -179.79 95. D(C 19,C 17,C 15,C 13) -0.04 0.000001 -0.00 -0.04 96. D(H 18,C 17,C 15,H 16) 0.01 -0.000001 0.02 0.03 97. D(H 18,C 17,C 15,C 13) 179.76 0.000000 0.01 179.77 98. D(H 20,C 19,C 17,H 18) 0.28 -0.000002 0.02 0.29 99. D(C 10,C 19,C 17,H 18) -179.92 -0.000001 0.00 -179.92 100. D(C 10,C 19,C 17,C 15) -0.12 -0.000002 0.02 -0.10 101. D(H 20,C 19,C 10,C 11) -179.95 -0.000001 -0.03 -179.98 102. D(H 20,C 19,C 10,C 1) 0.36 -0.000007 -0.02 0.34 103. D(H 20,C 19,C 17,C 15) -179.92 -0.000003 0.03 -179.89 104. D(C 17,C 19,C 10,C 11) 0.25 -0.000003 -0.02 0.24 105. D(C 17,C 19,C 10,C 1) -179.44 -0.000008 -0.01 -179.45 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.637144 -0.794475 -0.801272 C -0.309553 0.249801 -0.792658 C 0.798016 0.374105 0.243734 H 0.446059 0.091856 1.238048 H 1.180892 1.395591 0.297618 H 1.635742 -0.277172 -0.014548 C 0.201388 0.569525 -2.192217 H 1.050381 -0.070078 -2.442763 H 0.532503 1.608120 -2.269013 H -0.576591 0.406815 -2.941132 C -1.515538 1.077555 -0.433114 C -1.436741 2.458536 -0.267884 H -0.485600 2.964917 -0.392648 C -2.558731 3.205330 0.051785 H -2.471663 4.279170 0.178114 C -3.788673 2.585415 0.215933 H -4.666345 3.168732 0.469363 C -3.882313 1.212635 0.057770 H -4.836090 0.712720 0.186391 C -2.755272 0.471309 -0.262179 H -2.837977 -0.604207 -0.386136 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.204027 -1.501340 -1.514185 1 C 6.0000 0 12.011 -0.584970 0.472055 -1.497906 2 C 6.0000 0 12.011 1.508033 0.706957 0.460590 3 H 1.0000 0 1.008 0.842930 0.173582 2.339572 4 H 1.0000 0 1.008 2.231563 2.637285 0.562417 5 H 1.0000 0 1.008 3.091105 -0.523780 -0.027492 6 C 6.0000 0 12.011 0.380568 1.076246 -4.142690 7 H 1.0000 0 1.008 1.984932 -0.132429 -4.616153 8 H 1.0000 0 1.008 1.006284 3.038907 -4.287813 9 H 1.0000 0 1.008 -1.089599 0.768769 -5.557934 10 C 6.0000 0 12.011 -2.863951 2.036285 -0.818467 11 C 6.0000 0 12.011 -2.715046 4.645960 -0.506228 12 H 1.0000 0 1.008 -0.917652 5.602880 -0.741998 13 C 6.0000 0 12.011 -4.835302 6.057197 0.097860 14 H 1.0000 0 1.008 -4.670766 8.086459 0.336586 15 C 6.0000 0 12.011 -7.159554 4.885726 0.408053 16 H 1.0000 0 1.008 -8.818115 5.988035 0.886968 17 C 6.0000 0 12.011 -7.336509 2.291548 0.109169 18 H 1.0000 0 1.008 -9.138886 1.346845 0.352227 19 C 6.0000 0 12.011 -5.206709 0.890645 -0.495446 20 H 1.0000 0 1.008 -5.363000 -1.141786 -0.729692 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094487051610 0.00000000 0.00000000 C 2 1 0 1.521929402410 107.52416051 0.00000000 H 3 2 1 1.091879158087 111.37255447 300.12519089 H 3 2 1 1.092213630894 111.41324731 179.40479230 H 3 2 1 1.092088116516 110.39435749 60.05267248 C 2 1 3 1.523827301466 107.05689226 119.76720247 H 7 2 1 1.092087020576 110.39507589 298.68707254 H 7 2 1 1.092801399849 111.44127270 178.98121581 H 7 2 1 1.092061915389 111.08345719 58.48337254 C 2 1 3 1.506269659276 106.65251827 239.65768599 C 11 2 1 1.393060413491 121.85681048 176.78184658 H 12 11 2 1.084737243631 119.91605302 359.62385917 C 12 11 2 1.385190924964 121.06487712 179.44819428 H 14 12 11 1.084744616493 119.70726046 179.82552361 C 14 12 11 1.387081387956 120.30416890 0.09654003 H 16 14 12 1.083879545461 120.34226720 179.79249217 C 16 14 12 1.385030638872 119.30140515 0.04564510 H 18 16 14 1.084503897437 120.18548119 179.77389632 C 18 16 14 1.386417317465 120.09060890 359.95537366 H 20 18 16 1.085790564323 119.60855047 180.11243837 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068280784666 0.00000000 0.00000000 C 2 1 0 2.876029765717 107.52416051 0.00000000 H 3 2 1 2.063352580121 111.37255447 300.12519089 H 3 2 1 2.063984642125 111.41324731 179.40479230 H 3 2 1 2.063747454326 110.39435749 60.05267248 C 2 1 3 2.879616275163 107.05689226 119.76720247 H 7 2 1 2.063745383300 110.39507589 298.68707254 H 7 2 1 2.065095364480 111.44127270 178.98121581 H 7 2 1 2.063697941371 111.08345719 58.48337254 C 2 1 3 2.846437139867 106.65251827 239.65768599 C 11 2 1 2.632502669506 121.85681048 176.78184658 H 12 11 2 2.049856317727 119.91605302 359.62385917 C 12 11 2 2.617631491374 121.06487712 179.44819428 H 14 12 11 2.049870250417 119.70726046 179.82552361 C 14 12 11 2.621203948696 120.30416890 0.09654003 H 16 14 12 2.048235503081 120.34226720 179.79249217 C 16 14 12 2.617328594559 119.30140515 0.04564510 H 18 16 14 2.049415357327 120.18548119 179.77389632 C 18 16 14 2.619949037334 120.09060890 359.95537366 H 20 18 16 2.051846805367 119.60855047 180.11243837 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ One Electron integrals ... done Pre-screening matrix ... done ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.817e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22284 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22284 Total number of batches ... 361 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 104.11 (70.82%) Average number of basis functions per batch ... 253.38 (72.19%) Average number of large shells per batch ... 83.02 (79.75%) Average number of large basis fcns per batch ... 199.74 (78.83%) Maximum spatial batch extension ... 14.75, 14.15, 17.62 au Average spatial batch extension ... 0.32, 0.32, 0.33 au Time for grid setup = 0.093 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8326 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8326 Total number of batches ... 138 Average number of points per batch ... 60 Average number of grid points per atom ... 396 Average number of shells per batch ... 107.00 (72.79%) Average number of basis functions per batch ... 260.68 (74.27%) Average number of large shells per batch ... 85.95 (80.32%) Average number of large basis fcns per batch ... 207.21 (79.49%) Maximum spatial batch extension ... 8.45, 14.07, 9.56 au Average spatial batch extension ... 0.37, 0.42, 0.40 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10620 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10620 Total number of batches ... 172 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 107.91 (73.41%) Average number of basis functions per batch ... 264.00 (75.21%) Average number of large shells per batch ... 87.74 (81.31%) Average number of large basis fcns per batch ... 212.61 (80.53%) Maximum spatial batch extension ... 6.41, 15.24, 9.59 au Average spatial batch extension ... 0.29, 0.33, 0.32 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19405 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19405 Total number of batches ... 313 Average number of points per batch ... 61 Average number of grid points per atom ... 924 Average number of shells per batch ... 104.98 (71.41%) Average number of basis functions per batch ... 255.66 (72.84%) Average number of large shells per batch ... 83.98 (80.00%) Average number of large basis fcns per batch ... 202.46 (79.19%) Maximum spatial batch extension ... 14.07, 13.86, 16.91 au Average spatial batch extension ... 0.34, 0.35, 0.36 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.325 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 697 GEPOL Volume ... 1159.6073 GEPOL Surface-area ... 631.5099 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -349.50657724 -349.5065772381 0.000261 0.000261 0.000071 0.000002 *** Restarting incremental Fock matrix formation *** 1 -349.50657946 -0.0000022256 0.000238 0.000507 0.000629 0.000014 2 -349.50658948 -0.0000100199 0.000025 0.000054 0.000049 0.000001 3 -349.50658949 -0.0000000093 0.000027 0.000053 0.000022 0.000000 4 -349.50658955 -0.0000000605 0.000008 0.000027 0.000008 0.000000 5 -349.50658955 -0.0000000015 0.000009 0.000017 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86571 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86571 Total number of batches ... 1363 Average number of points per batch ... 63 Average number of grid points per atom ... 4122 Average number of shells per batch ... 98.79 (67.20%) Average number of basis functions per batch ... 239.91 (68.35%) Average number of large shells per batch ... 77.31 (78.25%) Average number of large basis fcns per batch ... 184.78 (77.02%) Maximum spatial batch extension ... 9.97, 13.76, 10.38 au Average spatial batch extension ... 0.21, 0.23, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000194109 Integrated number of electrons ... 66.000151890 Previous integrated no of electrons ... 66.001741892 Old exchange energy = -5.918285336 Eh New exchange energy = -5.918256767 Eh Exchange energy change after final integration = 0.000028569 Eh Total energy after final integration = -349.506755097 Eh Final COS-X integration done in = 4.492 sec Total Energy : -349.50675510 Eh -9510.56231 eV Last Energy change ... -2.4344e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8858e-16 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 Total SCF time: 0 days 0 hours 0 min 27 sec ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.506755096986 ------------------------- -------------------- ************************************************************ * 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 ... 21 Basis set dimensions ... 351 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 : 0.000246356 0.000036132 -0.000322136 2 C : -0.000454115 -0.000261522 0.000080305 3 C : -0.000493922 0.000533001 0.000329584 4 H : 0.000261103 -0.000139945 0.000025146 5 H : 0.000258356 0.000025311 -0.000276033 6 H : 0.000110772 0.000115700 -0.000034075 7 C : 0.000038087 0.000120671 0.000098640 8 H : 0.000013177 0.000112926 -0.000008132 9 H : 0.000024158 0.000104703 0.000000698 10 H : -0.000013222 0.000055147 -0.000010881 11 C : 0.000326070 0.000446733 0.000111701 12 C : -0.000035605 -0.000050312 0.000064706 13 H : 0.000010959 0.000046419 0.000043090 14 C : 0.000013656 0.000010828 0.000059785 15 H : -0.000026634 0.000012231 0.000089009 16 C : -0.000077857 0.000091176 0.000107825 17 H : 0.000000612 -0.000038253 0.000116995 18 C : 0.000024676 -0.000127366 0.000054850 19 H : 0.000039773 -0.000039392 0.000068518 20 C : 0.000057703 -0.000037823 0.000025023 21 H : 0.000001020 0.000020599 0.000030680 Difference to translation invariance: : 0.0003251242 0.0010369636 0.0006552979 Norm of the cartesian gradient ... 0.0013470837 RMS gradient ... 0.0001697166 MAX gradient ... 0.0005330014 ------- TIMINGS ------- Total SCF gradient time ... 9.176 sec One electron gradient .... 0.096 sec ( 1.0%) Prescreening matrices .... 0.138 sec ( 1.5%) RI-J Coulomb gradient .... 0.872 sec ( 9.5%) COSX gradient .... 4.578 sec ( 49.9%) XC gradient .... 2.547 sec ( 27.8%) CPCM gradient .... 0.496 sec ( 5.4%) A-Matrix (El+Nuc) .... 0.016 sec ( 0.2%) Potential .... 0.480 sec ( 5.2%) ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -349.506755097 Eh Current gradient norm .... 0.001347084 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 .... 0.999946389 Lowest eigenvalues of augmented Hessian: -0.000003417 0.002824672 0.009173403 0.016438135 0.022855412 Length of the computed step .... 0.010355231 The final length of the internal step .... 0.010355231 Converting the step to cartesian space: Initial RMS(Int)= 0.0010105671 Transforming coordinates: Iter 0: RMS(Cart)= 0.0031380629 RMS(Int)= 0.0010103150 Iter 1: RMS(Cart)= 0.0000038357 RMS(Int)= 0.0000017772 Iter 2: RMS(Cart)= 0.0000000086 RMS(Int)= 0.0000000030 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000008295 0.0000050000 YES RMS gradient 0.0000756958 0.0001000000 YES MAX gradient 0.0002907606 0.0003000000 YES RMS step 0.0010105671 0.0020000000 YES MAX step 0.0046841999 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.09 Max(Dihed) 0.27 Max(Improp) 0.00 --------------------------------------------------------------------- The energies and gradients are converged and the convergence on bond distances, angles, dihedrals and impropers is acceptable. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,H 0) 1.0945 -0.000028 0.0000 1.0945 2. B(C 2,C 1) 1.5219 0.000056 0.0001 1.5221 3. B(H 3,C 2) 1.0919 0.000019 -0.0000 1.0919 4. B(H 4,C 2) 1.0922 0.000013 -0.0000 1.0922 5. B(H 5,C 2) 1.0921 0.000036 -0.0001 1.0920 6. B(C 6,C 1) 1.5238 -0.000057 -0.0002 1.5236 7. B(H 7,C 6) 1.0921 0.000004 0.0000 1.0921 8. B(H 8,C 6) 1.0928 0.000009 0.0000 1.0928 9. B(H 9,C 6) 1.0921 0.000026 -0.0000 1.0921 10. B(C 10,C 1) 1.5063 -0.000087 0.0001 1.5064 11. B(C 11,C 10) 1.3931 -0.000123 0.0000 1.3931 12. B(H 12,C 11) 1.0847 0.000017 0.0000 1.0847 13. B(C 13,C 11) 1.3852 0.000020 -0.0000 1.3852 14. B(H 14,C 13) 1.0847 -0.000005 0.0000 1.0848 15. B(C 15,C 13) 1.3871 0.000065 -0.0000 1.3870 16. B(H 16,C 15) 1.0839 -0.000010 0.0000 1.0839 17. B(C 17,C 15) 1.3850 0.000091 -0.0000 1.3850 18. B(H 18,C 17) 1.0845 -0.000000 -0.0000 1.0845 19. B(C 19,C 17) 1.3864 -0.000031 0.0001 1.3865 20. B(C 19,C 10) 1.3906 0.000053 -0.0001 1.3905 21. B(H 20,C 19) 1.0858 0.000001 -0.0000 1.0858 22. A(C 2,C 1,C 10) 112.04 -0.000127 -0.04 112.00 23. A(H 0,C 1,C 10) 106.65 0.000116 -0.08 106.57 24. A(C 2,C 1,C 6) 111.36 -0.000117 0.07 111.43 25. A(H 0,C 1,C 2) 107.52 0.000148 -0.04 107.48 26. A(C 6,C 1,C 10) 111.86 0.000145 0.03 111.89 27. A(H 0,C 1,C 6) 107.06 -0.000155 0.06 107.12 28. A(H 3,C 2,H 5) 107.97 -0.000154 0.02 107.99 29. A(H 4,C 2,H 5) 107.49 -0.000107 0.09 107.58 30. A(H 3,C 2,H 4) 108.05 0.000088 -0.04 108.01 31. A(C 1,C 2,H 5) 110.39 -0.000068 0.03 110.43 32. A(C 1,C 2,H 3) 111.37 0.000291 -0.04 111.33 33. A(C 1,C 2,H 4) 111.41 -0.000063 -0.05 111.36 34. A(H 8,C 6,H 9) 108.01 0.000010 -0.00 108.01 35. A(H 7,C 6,H 9) 108.01 -0.000001 0.00 108.02 36. A(C 1,C 6,H 9) 111.08 0.000001 -0.01 111.07 37. A(H 7,C 6,H 8) 107.75 -0.000013 -0.01 107.75 38. A(C 1,C 6,H 8) 111.44 0.000041 0.01 111.45 39. A(C 1,C 6,H 7) 110.40 -0.000038 0.00 110.40 40. A(C 1,C 10,C 19) 120.24 -0.000144 0.00 120.24 41. A(C 11,C 10,C 19) 117.91 0.000035 0.01 117.92 42. A(C 1,C 10,C 11) 121.86 0.000109 -0.01 121.84 43. A(H 12,C 11,C 13) 119.02 0.000032 0.02 119.03 44. A(C 10,C 11,C 13) 121.06 -0.000007 -0.01 121.05 45. A(C 10,C 11,H 12) 119.92 -0.000024 -0.01 119.91 46. A(H 14,C 13,C 15) 119.99 -0.000003 -0.00 119.99 47. A(C 11,C 13,C 15) 120.30 0.000021 0.00 120.31 48. A(C 11,C 13,H 14) 119.71 -0.000018 -0.00 119.71 49. A(H 16,C 15,C 17) 120.36 0.000016 -0.00 120.36 50. A(C 13,C 15,C 17) 119.30 -0.000039 0.00 119.31 51. A(C 13,C 15,H 16) 120.34 0.000023 -0.00 120.34 52. A(C 15,C 17,H 18) 120.19 0.000024 0.00 120.19 53. A(H 18,C 17,C 19) 119.72 -0.000005 -0.00 119.72 54. A(C 15,C 17,C 19) 120.09 -0.000019 -0.00 120.09 55. A(C 17,C 19,H 20) 119.61 -0.000055 0.01 119.62 56. A(C 10,C 19,H 20) 119.06 0.000047 -0.00 119.06 57. A(C 10,C 19,C 17) 121.33 0.000009 -0.00 121.33 58. D(H 5,C 2,C 1,C 6) -56.94 0.000092 -0.03 -56.97 59. D(H 3,C 2,C 1,H 0) -59.87 -0.000022 0.04 -59.83 60. D(H 4,C 2,C 1,C 6) 62.42 -0.000128 0.07 62.48 61. D(H 3,C 2,C 1,C 10) 57.00 0.000140 -0.11 56.89 62. D(H 4,C 2,C 1,C 10) -63.72 -0.000129 0.01 -63.71 63. D(H 3,C 2,C 1,C 6) -176.86 0.000141 -0.05 -176.91 64. D(H 4,C 2,C 1,H 0) 179.40 -0.000290 0.16 179.56 65. D(H 5,C 2,C 1,C 10) 176.93 0.000091 -0.09 176.84 66. D(H 5,C 2,C 1,H 0) 60.05 -0.000070 0.06 60.11 67. D(H 8,C 6,C 1,C 2) -63.75 0.000075 -0.05 -63.79 68. D(H 8,C 6,C 1,H 0) 178.98 0.000053 -0.08 178.91 69. D(H 7,C 6,C 1,C 10) -177.81 -0.000088 -0.02 -177.83 70. D(H 7,C 6,C 1,C 2) 55.96 0.000060 -0.05 55.91 71. D(H 8,C 6,C 1,C 10) 62.49 -0.000073 -0.02 62.46 72. D(H 7,C 6,C 1,H 0) -61.31 0.000038 -0.07 -61.39 73. D(H 9,C 6,C 1,C 10) -58.01 -0.000114 -0.03 -58.04 74. D(H 9,C 6,C 1,C 2) 175.76 0.000034 -0.05 175.71 75. D(H 9,C 6,C 1,H 0) 58.48 0.000012 -0.08 58.41 76. D(C 19,C 10,C 1,C 6) 113.19 0.000017 0.16 113.36 77. D(C 19,C 10,C 1,C 2) -120.94 -0.000125 0.24 -120.70 78. D(C 19,C 10,C 1,H 0) -3.54 0.000056 0.12 -3.42 79. D(C 11,C 10,C 1,C 6) -66.48 0.000021 0.19 -66.29 80. D(C 11,C 10,C 1,C 2) 59.39 -0.000121 0.27 59.65 81. D(C 11,C 10,C 1,H 0) 176.78 0.000060 0.15 176.93 82. D(C 13,C 11,C 10,C 19) -0.23 -0.000002 0.02 -0.21 83. D(C 13,C 11,C 10,C 1) 179.45 -0.000006 -0.00 179.44 84. D(H 12,C 11,C 10,C 19) 179.94 -0.000002 0.02 179.96 85. D(H 12,C 11,C 10,C 1) -0.38 -0.000006 -0.01 -0.38 86. D(C 15,C 13,C 11,C 10) 0.10 0.000003 -0.01 0.09 87. D(H 14,C 13,C 11,H 12) -0.35 0.000000 -0.00 -0.35 88. D(H 14,C 13,C 11,C 10) 179.83 0.000000 -0.00 179.82 89. D(C 15,C 13,C 11,H 12) 179.92 0.000003 -0.01 179.91 90. D(C 17,C 15,C 13,H 14) -179.68 -0.000000 -0.01 -179.69 91. D(C 17,C 15,C 13,C 11) 0.05 -0.000003 -0.00 0.04 92. D(H 16,C 15,C 13,H 14) 0.06 -0.000003 0.00 0.07 93. D(H 16,C 15,C 13,C 11) 179.79 -0.000006 0.01 179.80 94. D(C 19,C 17,C 15,H 16) -179.79 0.000005 -0.01 -179.80 95. D(C 19,C 17,C 15,C 13) -0.04 0.000002 0.00 -0.04 96. D(H 18,C 17,C 15,H 16) 0.03 0.000006 -0.01 0.02 97. D(H 18,C 17,C 15,C 13) 179.77 0.000004 0.00 179.78 98. D(H 20,C 19,C 17,H 18) 0.29 0.000003 0.00 0.30 99. D(C 10,C 19,C 17,H 18) -179.92 -0.000002 0.01 -179.91 100. D(C 10,C 19,C 17,C 15) -0.10 -0.000001 0.01 -0.09 101. D(H 20,C 19,C 10,C 11) -179.98 -0.000005 -0.02 -179.99 102. D(H 20,C 19,C 10,C 1) 0.34 -0.000002 0.01 0.35 103. D(H 20,C 19,C 17,C 15) -179.89 0.000005 0.00 -179.88 104. D(C 17,C 19,C 10,C 11) 0.23 0.000001 -0.02 0.21 105. D(C 17,C 19,C 10,C 1) -179.45 0.000004 0.00 -179.45 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 16 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -0.638250 -0.793583 -0.803067 C -0.309236 0.250278 -0.794021 C 0.796804 0.372152 0.244492 H 0.441962 0.089332 1.237611 H 1.178951 1.393785 0.300655 H 1.634462 -0.279610 -0.012560 C 0.202553 0.571352 -2.192702 H 1.051814 -0.067911 -2.443278 H 0.533636 1.610036 -2.268521 H -0.575002 0.409154 -2.942164 C -1.515324 1.077709 -0.433691 C -1.436886 2.458979 -0.270398 H -0.486104 2.965520 -0.397229 C -2.558862 3.205492 0.049933 H -2.472227 4.279551 0.174801 C -3.788217 2.585148 0.216486 H -4.665828 3.168396 0.470313 C -3.881485 1.212172 0.060026 H -4.834836 0.711929 0.190507 C -2.754480 0.471005 -0.260641 H -2.836696 -0.604686 -0.383361 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -1.206117 -1.499655 -1.517577 1 C 6.0000 0 12.011 -0.584371 0.472957 -1.500481 2 C 6.0000 0 12.011 1.505741 0.703265 0.462022 3 H 1.0000 0 1.008 0.835187 0.168812 2.338745 4 H 1.0000 0 1.008 2.227894 2.633872 0.568156 5 H 1.0000 0 1.008 3.088685 -0.528386 -0.023734 6 C 6.0000 0 12.011 0.382770 1.079698 -4.143607 7 H 1.0000 0 1.008 1.987640 -0.128333 -4.617126 8 H 1.0000 0 1.008 1.008425 3.042527 -4.286884 9 H 1.0000 0 1.008 -1.086596 0.773189 -5.559885 10 C 6.0000 0 12.011 -2.863548 2.036576 -0.819557 11 C 6.0000 0 12.011 -2.715320 4.646796 -0.510978 12 H 1.0000 0 1.008 -0.918603 5.604021 -0.750653 13 C 6.0000 0 12.011 -4.835549 6.057503 0.094359 14 H 1.0000 0 1.008 -4.671831 8.087179 0.330326 15 C 6.0000 0 12.011 -7.158692 4.885222 0.409099 16 H 1.0000 0 1.008 -8.817136 5.987401 0.888762 17 C 6.0000 0 12.011 -7.334943 2.290674 0.113433 18 H 1.0000 0 1.008 -9.136516 1.345350 0.360007 19 C 6.0000 0 12.011 -5.205212 0.890070 -0.492540 20 H 1.0000 0 1.008 -5.360578 -1.142691 -0.724448 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.094522159505 0.00000000 0.00000000 C 2 1 0 1.522065859473 107.48413446 0.00000000 H 3 2 1 1.091872511169 111.32742003 300.16660574 H 3 2 1 1.092211468528 111.36033856 179.56027000 H 3 2 1 1.092034295549 110.42652604 60.10969029 C 2 1 3 1.523590165556 107.11962203 119.85989571 H 7 2 1 1.092103103386 110.39530386 298.61298035 H 7 2 1 1.092807862402 111.45427791 178.90628602 H 7 2 1 1.092058986202 111.07255916 58.40666629 C 2 1 3 1.506362760353 106.56866796 239.76806465 C 11 2 1 1.393097930786 121.84235674 176.93092097 H 12 11 2 1.084737985367 119.91093372 359.61882726 C 12 11 2 1.385180832623 121.05449725 179.44449744 H 14 12 11 1.084757924191 119.70555772 179.82225526 C 14 12 11 1.387039595330 120.30739852 0.08752374 H 16 14 12 1.083885170188 120.33769594 179.80033927 C 16 14 12 1.385005934636 119.30637382 0.04279745 H 18 16 14 1.084503510011 120.18972512 179.77598350 C 18 16 14 1.386469405979 120.08715842 359.95673740 H 20 18 16 1.085785561693 119.61652376 180.11648241 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.068347128973 0.00000000 0.00000000 C 2 1 0 2.876287632195 107.48413446 0.00000000 H 3 2 1 2.063340019265 111.32742003 300.16660574 H 3 2 1 2.063980555846 111.36033856 179.56027000 H 3 2 1 2.063645747437 110.42652604 60.10969029 C 2 1 3 2.879168153237 107.11962203 119.85989571 H 7 2 1 2.063775775404 110.39530386 298.61298035 H 7 2 1 2.065107576936 111.45427791 178.90628602 H 7 2 1 2.063692406010 111.07255916 58.40666629 C 2 1 3 2.846613075404 106.56866796 239.76806465 C 11 2 1 2.632573566918 121.84235674 176.93092097 H 12 11 2 2.049857719405 119.91093372 359.61882726 C 12 11 2 2.617612419615 121.05449725 179.44449744 H 14 12 11 2.049895398323 119.70555772 179.82225526 C 14 12 11 2.621124972079 120.30739852 0.08752374 H 16 14 12 2.048246132274 120.33769594 179.80033927 C 16 14 12 2.617281910317 119.30637382 0.04279745 H 18 16 14 2.049414625198 120.18972512 179.77598350 C 18 16 14 2.620047470360 120.08715842 359.95673740 H 20 18 16 2.051837351766 119.61652376 180.11648241 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3H basis set group => 1 Atom 4H basis set group => 1 Atom 5H basis set group => 1 Atom 6C basis set group => 2 Atom 7H basis set group => 1 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12H basis set group => 1 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15C basis set group => 2 Atom 16H basis set group => 1 Atom 17C basis set group => 2 Atom 18H basis set group => 1 Atom 19C basis set group => 2 Atom 20H basis set group => 1 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 2 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0H basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3H basis set group => 1 Atom 4H basis set group => 1 Atom 5H basis set group => 1 Atom 6C basis set group => 2 Atom 7H basis set group => 1 Atom 8H basis set group => 1 Atom 9H basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12H basis set group => 1 Atom 13C basis set group => 2 Atom 14H basis set group => 1 Atom 15C basis set group => 2 Atom 16H basis set group => 1 Atom 17C basis set group => 2 Atom 18H basis set group => 1 Atom 19C basis set group => 2 Atom 20H basis set group => 1 ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 252 # of primitive gaussian functions ... 510 # of contracted shells ... 147 # of contracted basis functions ... 351 Highest angular momentum ... 3 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 312 # of primitive gaussian functions ... 822 # of contracted shells ... 195 # of contracted aux-basis functions ... 573 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 1.63 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.002 sec) 9879 of 10878 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.001 sec) Storage of shell pair data ... done ( 0.002 sec) Shell pair data done in ( 0.005 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.313 sec ( 0.005 min) One electron matrix time ... 0.060 sec ( 0.001 min) = 19.2% Schwartz matrix evaluation time ... 0.213 sec ( 0.004 min) = 68.0% Two index repulsion integral time ... 0.008 sec ( 0.000 min) = 2.4% Cholesky decomposition of V ... 0.006 sec ( 0.000 min) = 1.8% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 8 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 573 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... iPrPh Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 66 Basis Dimension Dim .... 351 Nuclear Repulsion ENuc .... 424.6331822620 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.817e-06 Time for diagonalization ... 0.019 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.031 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: iPrPh.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) ... 24432 ( 0.0 sec) # of grid points (after weights+screening) ... 22285 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 22285 Total number of batches ... 361 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 104.15 (70.85%) Average number of basis functions per batch ... 253.43 (72.20%) Average number of large shells per batch ... 82.96 (79.65%) Average number of large basis fcns per batch ... 199.38 (78.68%) Maximum spatial batch extension ... 14.75, 14.15, 17.63 au Average spatial batch extension ... 0.32, 0.33, 0.33 au Time for grid setup = 0.096 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 9060 ( 0.0 sec) # of grid points (after weights+screening) ... 8325 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 8325 Total number of batches ... 138 Average number of points per batch ... 60 Average number of grid points per atom ... 396 Average number of shells per batch ... 106.68 (72.57%) Average number of basis functions per batch ... 260.58 (74.24%) Average number of large shells per batch ... 85.74 (80.37%) Average number of large basis fcns per batch ... 206.68 (79.32%) Maximum spatial batch extension ... 8.45, 14.07, 9.56 au Average spatial batch extension ... 0.37, 0.42, 0.39 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 11586 ( 0.0 sec) # of grid points (after weights+screening) ... 10619 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 10619 Total number of batches ... 172 Average number of points per batch ... 61 Average number of grid points per atom ... 506 Average number of shells per batch ... 107.87 (73.38%) Average number of basis functions per batch ... 263.96 (75.20%) Average number of large shells per batch ... 87.70 (81.30%) Average number of large basis fcns per batch ... 212.30 (80.43%) Maximum spatial batch extension ... 6.41, 15.24, 9.59 au Average spatial batch extension ... 0.29, 0.33, 0.32 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 21228 ( 0.0 sec) # of grid points (after weights+screening) ... 19407 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid 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 ... 19407 Total number of batches ... 313 Average number of points per batch ... 62 Average number of grid points per atom ... 924 Average number of shells per batch ... 104.85 (71.33%) Average number of basis functions per batch ... 255.34 (72.75%) Average number of large shells per batch ... 83.71 (79.83%) Average number of large basis fcns per batch ... 201.71 (79.00%) Maximum spatial batch extension ... 14.07, 13.86, 16.91 au Average spatial batch extension ... 0.34, 0.35, 0.36 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.336 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.0s) GEPOL surface points ... 700 GEPOL Volume ... 1159.6088 GEPOL Surface-area ... 631.5217 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.0s) Overall time for CPCM initialization ... 0.1s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -349.50656948 -349.5065694804 0.000286 0.000286 0.000021 0.000001 *** Restarting incremental Fock matrix formation *** 1 -349.50657105 -0.0000015664 0.000259 0.000669 0.000190 0.000007 2 -349.50657815 -0.0000071039 0.000020 0.000065 0.000040 0.000001 3 -349.50657818 -0.0000000249 0.000029 0.000070 0.000017 0.000000 4 -349.50657820 -0.0000000254 0.000017 0.000036 0.000008 0.000000 5 -349.50657820 -0.0000000033 0.000008 0.000015 0.000006 0.000000 6 -349.50657821 -0.0000000032 0.000003 0.000003 0.000002 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 96636 ( 0.0 sec) # of grid points (after weights+screening) ... 86571 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.3 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 86571 Total number of batches ... 1362 Average number of points per batch ... 63 Average number of grid points per atom ... 4122 Average number of shells per batch ... 98.84 (67.24%) Average number of basis functions per batch ... 240.06 (68.39%) Average number of large shells per batch ... 77.26 (78.16%) Average number of large basis fcns per batch ... 184.55 (76.87%) Maximum spatial batch extension ... 9.97, 13.77, 10.38 au Average spatial batch extension ... 0.21, 0.23, 0.22 au Final grid set up in 0.5 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000207578 Integrated number of electrons ... 66.000158104 Previous integrated no of electrons ... 66.001703846 Old exchange energy = -5.918288802 Eh New exchange energy = -5.918260126 Eh Exchange energy change after final integration = 0.000028676 Eh Total energy after final integration = -349.506757113 Eh Final COS-X integration done in = 4.523 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -349.50675711 Eh -9510.56237 eV Components: Nuclear Repulsion : 424.63318226 Eh 11554.85633 eV Electronic Energy : -774.13993937 Eh -21065.41870 eV One Electron Energy: -1312.62409698 Eh -35718.31756 eV Two Electron Energy: 538.48415760 Eh 14652.89887 eV CPCM Dielectric : -0.00573223 Eh -0.15598 eV Virial components: Potential Energy : -697.38125101 Eh -18976.70860 eV Kinetic Energy : 347.87449390 Eh 9466.14623 eV Virial Ratio : 2.00469210 DFT components: N(Alpha) : 33.000079052090 electrons N(Beta) : 33.000079052090 electrons N(Total) : 66.000158104180 electrons E(X) : -44.133690918912 Eh E(C) : -2.553477657221 Eh E(XC) : -46.687168576133 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03387940 Charge-correction : 0.00001216 Eh 0.00033 eV Free-energy (cav+disp) : 0.00401135 Eh 0.10915 eV Corrected G(solv) : -349.50273360 Eh -9510.45288 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.3906e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1062e-16 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.8558e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.2991e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4800e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (iPrPh.gbw) **** **** DENSITY FILE WAS UPDATED (iPrPh.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (iPrPh.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.040823 -273.2247 1 1.0000 -10.037148 -273.1247 2 1.0000 -10.034217 -273.0449 3 1.0000 -10.033753 -273.0323 4 1.0000 -10.032081 -272.9868 5 1.0000 -10.031769 -272.9783 6 1.0000 -10.031301 -272.9656 7 1.0000 -10.015348 -272.5315 8 1.0000 -10.014935 -272.5202 9 1.0000 -0.834092 -22.6968 10 1.0000 -0.775312 -21.0973 11 1.0000 -0.718604 -19.5542 12 1.0000 -0.703824 -19.1520 13 1.0000 -0.655092 -17.8259 14 1.0000 -0.595419 -16.2022 15 1.0000 -0.579586 -15.7713 16 1.0000 -0.538015 -14.6401 17 1.0000 -0.488927 -13.3044 18 1.0000 -0.449507 -12.2317 19 1.0000 -0.430631 -11.7181 20 1.0000 -0.412491 -11.2245 21 1.0000 -0.406801 -11.0696 22 1.0000 -0.396001 -10.7757 23 1.0000 -0.394146 -10.7253 24 1.0000 -0.363999 -9.9049 25 1.0000 -0.354923 -9.6580 26 1.0000 -0.347826 -9.4648 27 1.0000 -0.326123 -8.8743 28 1.0000 -0.321273 -8.7423 29 1.0000 -0.303908 -8.2698 30 1.0000 -0.300739 -8.1835 31 1.0000 -0.247368 -6.7312 32 1.0000 -0.237894 -6.4734 33 0.0000 -0.023637 -0.6432 34 0.0000 -0.020391 -0.5549 35 0.0000 0.033137 0.9017 36 0.0000 0.053467 1.4549 37 0.0000 0.059797 1.6272 38 0.0000 0.074784 2.0350 39 0.0000 0.087650 2.3851 40 0.0000 0.090357 2.4587 41 0.0000 0.092849 2.5265 42 0.0000 0.107007 2.9118 43 0.0000 0.115997 3.1565 44 0.0000 0.117746 3.2040 45 0.0000 0.128822 3.5054 46 0.0000 0.134209 3.6520 47 0.0000 0.145105 3.9485 48 0.0000 0.157160 4.2765 49 0.0000 0.162804 4.4301 50 0.0000 0.181685 4.9439 51 0.0000 0.188995 5.1428 52 0.0000 0.202719 5.5163 53 0.0000 0.205575 5.5940 54 0.0000 0.208877 5.6838 55 0.0000 0.211595 5.7578 56 0.0000 0.220423 5.9980 57 0.0000 0.233480 6.3533 58 0.0000 0.245338 6.6760 59 0.0000 0.252246 6.8639 60 0.0000 0.260024 7.0756 61 0.0000 0.261053 7.1036 62 0.0000 0.276895 7.5347 63 0.0000 0.294253 8.0070 64 0.0000 0.299843 8.1591 65 0.0000 0.318918 8.6782 66 0.0000 0.327613 8.9148 67 0.0000 0.331531 9.0214 68 0.0000 0.342086 9.3086 69 0.0000 0.355995 9.6871 70 0.0000 0.358761 9.7624 71 0.0000 0.371212 10.1012 72 0.0000 0.374031 10.1779 73 0.0000 0.380332 10.3494 74 0.0000 0.398719 10.8497 75 0.0000 0.407010 11.0753 76 0.0000 0.408335 11.1114 77 0.0000 0.412328 11.2200 78 0.0000 0.420116 11.4319 79 0.0000 0.423571 11.5260 80 0.0000 0.433804 11.8044 81 0.0000 0.435751 11.8574 82 0.0000 0.458300 12.4710 83 0.0000 0.460280 12.5248 84 0.0000 0.463187 12.6039 85 0.0000 0.469186 12.7672 86 0.0000 0.478723 13.0267 87 0.0000 0.483883 13.1671 88 0.0000 0.485345 13.2069 89 0.0000 0.500118 13.6089 90 0.0000 0.505775 13.7628 91 0.0000 0.517050 14.0696 92 0.0000 0.546093 14.8599 93 0.0000 0.560224 15.2445 94 0.0000 0.576926 15.6990 95 0.0000 0.603925 16.4336 96 0.0000 0.609798 16.5935 97 0.0000 0.637878 17.3575 98 0.0000 0.649590 17.6762 99 0.0000 0.662945 18.0396 100 0.0000 0.671550 18.2738 101 0.0000 0.675179 18.3725 102 0.0000 0.689537 18.7633 103 0.0000 0.715110 19.4591 104 0.0000 0.720588 19.6082 105 0.0000 0.744632 20.2625 106 0.0000 0.754355 20.5270 107 0.0000 0.771414 20.9912 108 0.0000 0.792020 21.5520 109 0.0000 0.805908 21.9299 110 0.0000 0.813688 22.1416 111 0.0000 0.822846 22.3908 112 0.0000 0.836061 22.7504 113 0.0000 0.860872 23.4255 114 0.0000 0.882584 24.0163 115 0.0000 0.885240 24.0886 116 0.0000 0.891048 24.2466 117 0.0000 0.899860 24.4864 118 0.0000 0.930769 25.3275 119 0.0000 0.946037 25.7430 120 0.0000 0.988763 26.9056 121 0.0000 0.996729 27.1224 122 0.0000 1.004085 27.3225 123 0.0000 1.021374 27.7930 124 0.0000 1.029497 28.0140 125 0.0000 1.044357 28.4184 126 0.0000 1.064658 28.9708 127 0.0000 1.074439 29.2370 128 0.0000 1.082143 29.4466 129 0.0000 1.101133 29.9633 130 0.0000 1.147614 31.2282 131 0.0000 1.156406 31.4674 132 0.0000 1.185940 32.2711 133 0.0000 1.191490 32.4221 134 0.0000 1.209342 32.9079 135 0.0000 1.214176 33.0394 136 0.0000 1.217029 33.1170 137 0.0000 1.229823 33.4652 138 0.0000 1.245950 33.9040 139 0.0000 1.253551 34.1109 140 0.0000 1.266768 34.4705 141 0.0000 1.303228 35.4626 142 0.0000 1.332151 36.2497 143 0.0000 1.349208 36.7138 144 0.0000 1.376528 37.4572 145 0.0000 1.402767 38.1712 146 0.0000 1.420269 38.6475 147 0.0000 1.446620 39.3645 148 0.0000 1.451692 39.5026 149 0.0000 1.464708 39.8567 150 0.0000 1.467916 39.9440 151 0.0000 1.501132 40.8479 152 0.0000 1.513524 41.1851 153 0.0000 1.521733 41.4085 154 0.0000 1.532578 41.7036 155 0.0000 1.538233 41.8574 156 0.0000 1.545080 42.0438 157 0.0000 1.567506 42.6540 158 0.0000 1.581826 43.0437 159 0.0000 1.592198 43.3259 160 0.0000 1.598786 43.5052 161 0.0000 1.621760 44.1303 162 0.0000 1.623968 44.1904 163 0.0000 1.648263 44.8515 164 0.0000 1.653362 44.9903 165 0.0000 1.667680 45.3799 166 0.0000 1.676243 45.6129 167 0.0000 1.682658 45.7875 168 0.0000 1.691812 46.0365 169 0.0000 1.709941 46.5299 170 0.0000 1.715813 46.6896 171 0.0000 1.755284 47.7637 172 0.0000 1.759310 47.8733 173 0.0000 1.778827 48.4043 174 0.0000 1.830487 49.8101 175 0.0000 1.860879 50.6371 176 0.0000 1.872854 50.9629 177 0.0000 1.914295 52.0906 178 0.0000 1.938007 52.7358 179 0.0000 1.950595 53.0784 180 0.0000 1.961379 53.3718 181 0.0000 1.981090 53.9082 182 0.0000 2.034554 55.3630 183 0.0000 2.037225 55.4357 184 0.0000 2.051260 55.8176 185 0.0000 2.057608 55.9903 186 0.0000 2.074163 56.4408 187 0.0000 2.092886 56.9503 188 0.0000 2.102679 57.2168 189 0.0000 2.122005 57.7427 190 0.0000 2.154720 58.6329 191 0.0000 2.164099 58.8881 192 0.0000 2.188714 59.5579 193 0.0000 2.198549 59.8256 194 0.0000 2.234573 60.8058 195 0.0000 2.247700 61.1630 196 0.0000 2.262898 61.5766 197 0.0000 2.298483 62.5449 198 0.0000 2.304498 62.7086 199 0.0000 2.315904 63.0190 200 0.0000 2.341809 63.7239 201 0.0000 2.347445 63.8772 202 0.0000 2.375234 64.6334 203 0.0000 2.398691 65.2717 204 0.0000 2.412191 65.6391 205 0.0000 2.417114 65.7730 206 0.0000 2.446970 66.5854 207 0.0000 2.483583 67.5817 208 0.0000 2.493634 67.8552 209 0.0000 2.518555 68.5334 210 0.0000 2.531317 68.8806 211 0.0000 2.536531 69.0225 212 0.0000 2.559290 69.6418 213 0.0000 2.563715 69.7622 214 0.0000 2.572977 70.0143 215 0.0000 2.589445 70.4624 216 0.0000 2.600149 70.7536 217 0.0000 2.611495 71.0624 218 0.0000 2.627082 71.4865 219 0.0000 2.644892 71.9712 220 0.0000 2.649957 72.1090 221 0.0000 2.651229 72.1436 222 0.0000 2.666390 72.5562 223 0.0000 2.675421 72.8019 224 0.0000 2.689910 73.1962 225 0.0000 2.703731 73.5723 226 0.0000 2.723632 74.1138 227 0.0000 2.741720 74.6060 228 0.0000 2.751924 74.8837 229 0.0000 2.759146 75.0802 230 0.0000 2.770211 75.3813 231 0.0000 2.779392 75.6311 232 0.0000 2.789567 75.9080 233 0.0000 2.798567 76.1529 234 0.0000 2.817766 76.6753 235 0.0000 2.828992 76.9808 236 0.0000 2.839891 77.2774 237 0.0000 2.856927 77.7409 238 0.0000 2.889119 78.6169 239 0.0000 2.903048 78.9960 240 0.0000 2.926020 79.6211 241 0.0000 2.954664 80.4005 242 0.0000 2.957844 80.4870 243 0.0000 2.967247 80.7429 244 0.0000 2.991466 81.4019 245 0.0000 3.006580 81.8132 246 0.0000 3.059255 83.2466 247 0.0000 3.066738 83.4502 248 0.0000 3.072475 83.6063 249 0.0000 3.096629 84.2636 250 0.0000 3.104077 84.4662 251 0.0000 3.117354 84.8275 252 0.0000 3.128381 85.1276 253 0.0000 3.132559 85.2413 254 0.0000 3.144969 85.5790 255 0.0000 3.155081 85.8541 256 0.0000 3.175761 86.4168 257 0.0000 3.183180 86.6187 258 0.0000 3.189803 86.7990 259 0.0000 3.223411 87.7135 260 0.0000 3.224869 87.7532 261 0.0000 3.250391 88.4476 262 0.0000 3.261260 88.7434 263 0.0000 3.275998 89.1444 264 0.0000 3.285293 89.3974 265 0.0000 3.287350 89.4533 266 0.0000 3.309496 90.0560 267 0.0000 3.315800 90.2275 268 0.0000 3.346578 91.0650 269 0.0000 3.365514 91.5803 270 0.0000 3.373962 91.8102 271 0.0000 3.388421 92.2036 272 0.0000 3.398289 92.4721 273 0.0000 3.406746 92.7023 274 0.0000 3.418799 93.0303 275 0.0000 3.428200 93.2861 276 0.0000 3.456673 94.0609 277 0.0000 3.471811 94.4728 278 0.0000 3.487018 94.8866 279 0.0000 3.513547 95.6085 280 0.0000 3.521037 95.8123 281 0.0000 3.537396 96.2574 282 0.0000 3.553145 96.6860 283 0.0000 3.564153 96.9855 284 0.0000 3.592314 97.7518 285 0.0000 3.605552 98.1120 286 0.0000 3.617962 98.4497 287 0.0000 3.657992 99.5390 288 0.0000 3.669681 99.8571 289 0.0000 3.674798 99.9963 290 0.0000 3.678054 100.0849 291 0.0000 3.711802 101.0033 292 0.0000 3.747791 101.9826 293 0.0000 3.788994 103.1038 294 0.0000 3.858792 105.0031 295 0.0000 3.872910 105.3872 296 0.0000 3.892764 105.9275 297 0.0000 3.933610 107.0390 298 0.0000 3.946098 107.3788 299 0.0000 3.966587 107.9363 300 0.0000 3.982744 108.3760 301 0.0000 4.006854 109.0320 302 0.0000 4.019563 109.3779 303 0.0000 4.033121 109.7468 304 0.0000 4.051174 110.2381 305 0.0000 4.086818 111.2080 306 0.0000 4.119168 112.0883 307 0.0000 4.165829 113.3580 308 0.0000 4.175121 113.6108 309 0.0000 4.184114 113.8555 310 0.0000 4.194703 114.1437 311 0.0000 4.198618 114.2502 312 0.0000 4.223910 114.9384 313 0.0000 4.253092 115.7325 314 0.0000 4.279022 116.4381 315 0.0000 4.301612 117.0528 316 0.0000 4.311021 117.3088 317 0.0000 4.332704 117.8989 318 0.0000 4.352022 118.4245 319 0.0000 4.381357 119.2228 320 0.0000 4.455880 121.2507 321 0.0000 4.501916 122.5034 322 0.0000 4.508652 122.6867 323 0.0000 4.534202 123.3819 324 0.0000 4.637833 126.2018 325 0.0000 4.650453 126.5453 326 0.0000 4.660430 126.8167 327 0.0000 4.686983 127.5393 328 0.0000 4.711538 128.2075 329 0.0000 4.756566 129.4328 330 0.0000 4.835739 131.5871 331 0.0000 4.849157 131.9523 332 0.0000 4.861352 132.2841 333 0.0000 4.944408 134.5442 334 0.0000 4.948150 134.6460 335 0.0000 5.070621 137.9786 336 0.0000 5.203897 141.6052 337 0.0000 5.222024 142.0985 338 0.0000 5.357338 145.7806 339 0.0000 5.407847 147.1550 340 0.0000 5.464452 148.6953 341 0.0000 5.640034 153.4731 342 0.0000 21.980260 598.1133 343 0.0000 22.345419 608.0498 344 0.0000 22.351663 608.2197 345 0.0000 22.525706 612.9556 346 0.0000 22.595584 614.8571 347 0.0000 22.689808 617.4211 348 0.0000 22.749166 619.0363 349 0.0000 22.806929 620.6081 350 0.0000 23.215540 631.7270 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.040823 -273.2247 1 1.0000 -10.037148 -273.1247 2 1.0000 -10.034217 -273.0449 3 1.0000 -10.033753 -273.0323 4 1.0000 -10.032081 -272.9868 5 1.0000 -10.031769 -272.9783 6 1.0000 -10.031301 -272.9656 7 1.0000 -10.015348 -272.5315 8 1.0000 -10.014935 -272.5202 9 1.0000 -0.834092 -22.6968 10 1.0000 -0.775312 -21.0973 11 1.0000 -0.718604 -19.5542 12 1.0000 -0.703824 -19.1520 13 1.0000 -0.655092 -17.8259 14 1.0000 -0.595419 -16.2022 15 1.0000 -0.579586 -15.7713 16 1.0000 -0.538015 -14.6401 17 1.0000 -0.488927 -13.3044 18 1.0000 -0.449507 -12.2317 19 1.0000 -0.430631 -11.7181 20 1.0000 -0.412491 -11.2245 21 1.0000 -0.406801 -11.0696 22 1.0000 -0.396001 -10.7757 23 1.0000 -0.394146 -10.7253 24 1.0000 -0.363999 -9.9049 25 1.0000 -0.354923 -9.6580 26 1.0000 -0.347826 -9.4648 27 1.0000 -0.326123 -8.8743 28 1.0000 -0.321273 -8.7423 29 1.0000 -0.303908 -8.2698 30 1.0000 -0.300739 -8.1835 31 1.0000 -0.247368 -6.7312 32 1.0000 -0.237894 -6.4734 33 0.0000 -0.023637 -0.6432 34 0.0000 -0.020391 -0.5549 35 0.0000 0.033137 0.9017 36 0.0000 0.053467 1.4549 37 0.0000 0.059797 1.6272 38 0.0000 0.074784 2.0350 39 0.0000 0.087650 2.3851 40 0.0000 0.090357 2.4587 41 0.0000 0.092849 2.5265 42 0.0000 0.107007 2.9118 43 0.0000 0.115997 3.1565 44 0.0000 0.117746 3.2040 45 0.0000 0.128822 3.5054 46 0.0000 0.134209 3.6520 47 0.0000 0.145105 3.9485 48 0.0000 0.157160 4.2765 49 0.0000 0.162804 4.4301 50 0.0000 0.181685 4.9439 51 0.0000 0.188995 5.1428 52 0.0000 0.202719 5.5163 53 0.0000 0.205575 5.5940 54 0.0000 0.208877 5.6838 55 0.0000 0.211595 5.7578 56 0.0000 0.220423 5.9980 57 0.0000 0.233480 6.3533 58 0.0000 0.245338 6.6760 59 0.0000 0.252246 6.8639 60 0.0000 0.260024 7.0756 61 0.0000 0.261053 7.1036 62 0.0000 0.276895 7.5347 63 0.0000 0.294253 8.0070 64 0.0000 0.299843 8.1591 65 0.0000 0.318918 8.6782 66 0.0000 0.327613 8.9148 67 0.0000 0.331531 9.0214 68 0.0000 0.342086 9.3086 69 0.0000 0.355995 9.6871 70 0.0000 0.358761 9.7624 71 0.0000 0.371212 10.1012 72 0.0000 0.374031 10.1779 73 0.0000 0.380332 10.3494 74 0.0000 0.398719 10.8497 75 0.0000 0.407010 11.0753 76 0.0000 0.408335 11.1114 77 0.0000 0.412328 11.2200 78 0.0000 0.420116 11.4319 79 0.0000 0.423571 11.5260 80 0.0000 0.433804 11.8044 81 0.0000 0.435751 11.8574 82 0.0000 0.458300 12.4710 83 0.0000 0.460280 12.5248 84 0.0000 0.463187 12.6039 85 0.0000 0.469186 12.7672 86 0.0000 0.478723 13.0267 87 0.0000 0.483883 13.1671 88 0.0000 0.485345 13.2069 89 0.0000 0.500118 13.6089 90 0.0000 0.505775 13.7628 91 0.0000 0.517050 14.0696 92 0.0000 0.546093 14.8599 93 0.0000 0.560224 15.2445 94 0.0000 0.576926 15.6990 95 0.0000 0.603925 16.4336 96 0.0000 0.609798 16.5935 97 0.0000 0.637878 17.3575 98 0.0000 0.649590 17.6762 99 0.0000 0.662945 18.0396 100 0.0000 0.671550 18.2738 101 0.0000 0.675179 18.3725 102 0.0000 0.689537 18.7633 103 0.0000 0.715110 19.4591 104 0.0000 0.720588 19.6082 105 0.0000 0.744632 20.2625 106 0.0000 0.754355 20.5270 107 0.0000 0.771414 20.9912 108 0.0000 0.792020 21.5520 109 0.0000 0.805908 21.9299 110 0.0000 0.813688 22.1416 111 0.0000 0.822846 22.3908 112 0.0000 0.836061 22.7504 113 0.0000 0.860872 23.4255 114 0.0000 0.882584 24.0163 115 0.0000 0.885240 24.0886 116 0.0000 0.891048 24.2466 117 0.0000 0.899860 24.4864 118 0.0000 0.930769 25.3275 119 0.0000 0.946037 25.7430 120 0.0000 0.988763 26.9056 121 0.0000 0.996729 27.1224 122 0.0000 1.004085 27.3225 123 0.0000 1.021374 27.7930 124 0.0000 1.029497 28.0140 125 0.0000 1.044357 28.4184 126 0.0000 1.064658 28.9708 127 0.0000 1.074439 29.2370 128 0.0000 1.082143 29.4466 129 0.0000 1.101133 29.9633 130 0.0000 1.147614 31.2282 131 0.0000 1.156406 31.4674 132 0.0000 1.185940 32.2711 133 0.0000 1.191490 32.4221 134 0.0000 1.209342 32.9079 135 0.0000 1.214176 33.0394 136 0.0000 1.217029 33.1170 137 0.0000 1.229823 33.4652 138 0.0000 1.245950 33.9040 139 0.0000 1.253551 34.1109 140 0.0000 1.266768 34.4705 141 0.0000 1.303228 35.4626 142 0.0000 1.332151 36.2497 143 0.0000 1.349208 36.7138 144 0.0000 1.376528 37.4572 145 0.0000 1.402767 38.1712 146 0.0000 1.420269 38.6475 147 0.0000 1.446620 39.3645 148 0.0000 1.451692 39.5026 149 0.0000 1.464708 39.8567 150 0.0000 1.467916 39.9440 151 0.0000 1.501132 40.8479 152 0.0000 1.513524 41.1851 153 0.0000 1.521733 41.4085 154 0.0000 1.532578 41.7036 155 0.0000 1.538233 41.8574 156 0.0000 1.545080 42.0438 157 0.0000 1.567506 42.6540 158 0.0000 1.581826 43.0437 159 0.0000 1.592198 43.3259 160 0.0000 1.598786 43.5052 161 0.0000 1.621760 44.1303 162 0.0000 1.623968 44.1904 163 0.0000 1.648263 44.8515 164 0.0000 1.653362 44.9903 165 0.0000 1.667680 45.3799 166 0.0000 1.676243 45.6129 167 0.0000 1.682658 45.7875 168 0.0000 1.691812 46.0365 169 0.0000 1.709941 46.5299 170 0.0000 1.715813 46.6896 171 0.0000 1.755284 47.7637 172 0.0000 1.759310 47.8733 173 0.0000 1.778827 48.4043 174 0.0000 1.830487 49.8101 175 0.0000 1.860879 50.6371 176 0.0000 1.872854 50.9629 177 0.0000 1.914295 52.0906 178 0.0000 1.938007 52.7358 179 0.0000 1.950595 53.0784 180 0.0000 1.961379 53.3718 181 0.0000 1.981090 53.9082 182 0.0000 2.034554 55.3630 183 0.0000 2.037225 55.4357 184 0.0000 2.051260 55.8176 185 0.0000 2.057608 55.9903 186 0.0000 2.074163 56.4408 187 0.0000 2.092886 56.9503 188 0.0000 2.102679 57.2168 189 0.0000 2.122005 57.7427 190 0.0000 2.154720 58.6329 191 0.0000 2.164099 58.8881 192 0.0000 2.188714 59.5579 193 0.0000 2.198549 59.8256 194 0.0000 2.234573 60.8058 195 0.0000 2.247700 61.1630 196 0.0000 2.262898 61.5766 197 0.0000 2.298483 62.5449 198 0.0000 2.304498 62.7086 199 0.0000 2.315904 63.0190 200 0.0000 2.341809 63.7239 201 0.0000 2.347445 63.8772 202 0.0000 2.375234 64.6334 203 0.0000 2.398691 65.2717 204 0.0000 2.412191 65.6391 205 0.0000 2.417114 65.7730 206 0.0000 2.446970 66.5854 207 0.0000 2.483583 67.5817 208 0.0000 2.493634 67.8552 209 0.0000 2.518555 68.5334 210 0.0000 2.531317 68.8806 211 0.0000 2.536531 69.0225 212 0.0000 2.559290 69.6418 213 0.0000 2.563715 69.7622 214 0.0000 2.572977 70.0143 215 0.0000 2.589445 70.4624 216 0.0000 2.600149 70.7536 217 0.0000 2.611495 71.0624 218 0.0000 2.627082 71.4865 219 0.0000 2.644892 71.9712 220 0.0000 2.649957 72.1090 221 0.0000 2.651229 72.1436 222 0.0000 2.666390 72.5562 223 0.0000 2.675421 72.8019 224 0.0000 2.689910 73.1962 225 0.0000 2.703731 73.5723 226 0.0000 2.723632 74.1138 227 0.0000 2.741720 74.6060 228 0.0000 2.751924 74.8837 229 0.0000 2.759146 75.0802 230 0.0000 2.770211 75.3813 231 0.0000 2.779392 75.6311 232 0.0000 2.789567 75.9080 233 0.0000 2.798567 76.1529 234 0.0000 2.817766 76.6753 235 0.0000 2.828992 76.9808 236 0.0000 2.839891 77.2774 237 0.0000 2.856927 77.7409 238 0.0000 2.889119 78.6169 239 0.0000 2.903048 78.9960 240 0.0000 2.926020 79.6211 241 0.0000 2.954664 80.4005 242 0.0000 2.957844 80.4870 243 0.0000 2.967247 80.7429 244 0.0000 2.991466 81.4019 245 0.0000 3.006580 81.8132 246 0.0000 3.059255 83.2466 247 0.0000 3.066738 83.4502 248 0.0000 3.072475 83.6063 249 0.0000 3.096629 84.2636 250 0.0000 3.104077 84.4662 251 0.0000 3.117354 84.8275 252 0.0000 3.128381 85.1276 253 0.0000 3.132559 85.2413 254 0.0000 3.144969 85.5790 255 0.0000 3.155081 85.8541 256 0.0000 3.175761 86.4168 257 0.0000 3.183180 86.6187 258 0.0000 3.189803 86.7990 259 0.0000 3.223411 87.7135 260 0.0000 3.224869 87.7532 261 0.0000 3.250391 88.4476 262 0.0000 3.261260 88.7434 263 0.0000 3.275998 89.1444 264 0.0000 3.285293 89.3974 265 0.0000 3.287350 89.4533 266 0.0000 3.309496 90.0560 267 0.0000 3.315800 90.2275 268 0.0000 3.346578 91.0650 269 0.0000 3.365514 91.5803 270 0.0000 3.373962 91.8102 271 0.0000 3.388421 92.2036 272 0.0000 3.398289 92.4721 273 0.0000 3.406746 92.7023 274 0.0000 3.418799 93.0303 275 0.0000 3.428200 93.2861 276 0.0000 3.456673 94.0609 277 0.0000 3.471811 94.4728 278 0.0000 3.487018 94.8866 279 0.0000 3.513547 95.6085 280 0.0000 3.521037 95.8123 281 0.0000 3.537396 96.2574 282 0.0000 3.553145 96.6860 283 0.0000 3.564153 96.9855 284 0.0000 3.592314 97.7518 285 0.0000 3.605552 98.1120 286 0.0000 3.617962 98.4497 287 0.0000 3.657992 99.5390 288 0.0000 3.669681 99.8571 289 0.0000 3.674798 99.9963 290 0.0000 3.678054 100.0849 291 0.0000 3.711802 101.0033 292 0.0000 3.747791 101.9826 293 0.0000 3.788994 103.1038 294 0.0000 3.858792 105.0031 295 0.0000 3.872910 105.3872 296 0.0000 3.892764 105.9275 297 0.0000 3.933610 107.0390 298 0.0000 3.946098 107.3788 299 0.0000 3.966587 107.9363 300 0.0000 3.982744 108.3760 301 0.0000 4.006854 109.0320 302 0.0000 4.019563 109.3779 303 0.0000 4.033121 109.7468 304 0.0000 4.051174 110.2381 305 0.0000 4.086818 111.2080 306 0.0000 4.119168 112.0883 307 0.0000 4.165829 113.3580 308 0.0000 4.175121 113.6108 309 0.0000 4.184114 113.8555 310 0.0000 4.194703 114.1437 311 0.0000 4.198618 114.2502 312 0.0000 4.223910 114.9384 313 0.0000 4.253092 115.7325 314 0.0000 4.279022 116.4381 315 0.0000 4.301612 117.0528 316 0.0000 4.311021 117.3088 317 0.0000 4.332704 117.8989 318 0.0000 4.352022 118.4245 319 0.0000 4.381357 119.2228 320 0.0000 4.455880 121.2507 321 0.0000 4.501916 122.5034 322 0.0000 4.508652 122.6867 323 0.0000 4.534202 123.3819 324 0.0000 4.637833 126.2018 325 0.0000 4.650453 126.5453 326 0.0000 4.660430 126.8167 327 0.0000 4.686983 127.5393 328 0.0000 4.711538 128.2075 329 0.0000 4.756566 129.4328 330 0.0000 4.835739 131.5871 331 0.0000 4.849157 131.9523 332 0.0000 4.861352 132.2841 333 0.0000 4.944408 134.5442 334 0.0000 4.948150 134.6460 335 0.0000 5.070621 137.9786 336 0.0000 5.203897 141.6052 337 0.0000 5.222024 142.0985 338 0.0000 5.357338 145.7806 339 0.0000 5.407847 147.1550 340 0.0000 5.464452 148.6953 341 0.0000 5.640034 153.4731 342 0.0000 21.980260 598.1133 343 0.0000 22.345419 608.0498 344 0.0000 22.351663 608.2197 345 0.0000 22.525706 612.9556 346 0.0000 22.595584 614.8571 347 0.0000 22.689808 617.4211 348 0.0000 22.749166 619.0363 349 0.0000 22.806929 620.6081 350 0.0000 23.215540 631.7270 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 H : 0.071123 0.000000 1 C : 0.038776 0.000000 2 C : -0.399922 0.000000 3 H : 0.121966 0.000000 4 H : 0.116138 0.000000 5 H : 0.126738 0.000000 6 C : -0.416903 0.000000 7 H : 0.129602 0.000000 8 H : 0.121219 0.000000 9 H : 0.130993 0.000000 10 C : 0.296895 0.000000 11 C : -0.300221 0.000000 12 H : 0.134628 0.000000 13 C : -0.142451 0.000000 14 H : 0.136224 0.000000 15 C : -0.142562 0.000000 16 H : 0.127059 0.000000 17 C : -0.122482 0.000000 18 H : 0.136721 0.000000 19 C : -0.291000 0.000000 20 H : 0.127459 0.000000 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 H s : 0.907096 s : 0.907096 pz : 0.004485 p : 0.021781 px : 0.005160 py : 0.012136 1 C s : 3.059441 s : 3.059441 pz : 0.915297 p : 2.750244 px : 0.884061 py : 0.950886 dz2 : 0.037232 d : 0.143736 dxz : 0.034861 dyz : 0.021051 dx2y2 : 0.025912 dxy : 0.024680 f0 : 0.001429 f : 0.007802 f+1 : 0.001718 f-1 : 0.000846 f+2 : 0.000787 f-2 : 0.001213 f+3 : 0.001092 f-3 : 0.000717 2 C s : 3.219001 s : 3.219001 pz : 1.029675 p : 3.115616 px : 1.011090 py : 1.074852 dz2 : 0.020237 d : 0.061824 dxz : 0.007699 dyz : 0.006892 dx2y2 : 0.008514 dxy : 0.018481 f0 : 0.000468 f : 0.003480 f+1 : 0.000981 f-1 : 0.000228 f+2 : 0.000271 f-2 : 0.000642 f+3 : 0.000412 f-3 : 0.000478 3 H s : 0.856939 s : 0.856939 pz : 0.010977 p : 0.021095 px : 0.005077 py : 0.005041 4 H s : 0.862508 s : 0.862508 pz : 0.004696 p : 0.021354 px : 0.005753 py : 0.010904 5 H s : 0.852109 s : 0.852109 pz : 0.004798 p : 0.021153 px : 0.009178 py : 0.007177 6 C s : 3.221718 s : 3.221718 pz : 0.985099 p : 3.130055 px : 1.068530 py : 1.076426 dz2 : 0.013522 d : 0.061659 dxz : 0.018228 dyz : 0.011385 dx2y2 : 0.008071 dxy : 0.010453 f0 : 0.000814 f : 0.003471 f+1 : 0.000817 f-1 : 0.000614 f+2 : 0.000343 f-2 : 0.000290 f+3 : 0.000250 f-3 : 0.000343 7 H s : 0.848964 s : 0.848964 pz : 0.005208 p : 0.021434 px : 0.009107 py : 0.007119 8 H s : 0.857703 s : 0.857703 pz : 0.004616 p : 0.021078 px : 0.005323 py : 0.011139 9 H s : 0.848009 s : 0.848009 pz : 0.008286 p : 0.020998 px : 0.007993 py : 0.004720 10 C s : 3.139547 s : 3.139547 pz : 0.873404 p : 2.416882 px : 0.755105 py : 0.788373 dz2 : 0.008878 d : 0.137033 dxz : 0.021369 dyz : 0.022512 dx2y2 : 0.040562 dxy : 0.043712 f0 : 0.001396 f : 0.009643 f+1 : 0.000858 f-1 : 0.000650 f+2 : 0.001245 f-2 : 0.000927 f+3 : 0.003343 f-3 : 0.001224 11 C s : 3.251907 s : 3.251907 pz : 0.990879 p : 2.944126 px : 0.996199 py : 0.957048 dz2 : 0.006627 d : 0.096943 dxz : 0.008711 dyz : 0.018877 dx2y2 : 0.028602 dxy : 0.034127 f0 : 0.001161 f : 0.007245 f+1 : 0.000877 f-1 : 0.000696 f+2 : 0.000884 f-2 : 0.000550 f+3 : 0.002123 f-3 : 0.000954 12 H s : 0.843303 s : 0.843303 pz : 0.005036 p : 0.022069 px : 0.011098 py : 0.005934 13 C s : 3.201579 s : 3.201579 pz : 0.975207 p : 2.836593 px : 0.919254 py : 0.942131 dz2 : 0.007415 d : 0.096979 dxz : 0.021906 dyz : 0.006083 dx2y2 : 0.042585 dxy : 0.018989 f0 : 0.001151 f : 0.007300 f+1 : 0.000827 f-1 : 0.000769 f+2 : 0.000403 f-2 : 0.001045 f+3 : 0.002176 f-3 : 0.000929 14 H s : 0.842278 s : 0.842278 pz : 0.004875 p : 0.021498 px : 0.003835 py : 0.012788 15 C s : 3.171796 s : 3.171796 pz : 0.971497 p : 2.870029 px : 0.959008 py : 0.939524 dz2 : 0.004744 d : 0.093582 dxz : 0.011139 dyz : 0.017314 dx2y2 : 0.023028 dxy : 0.037356 f0 : 0.001335 f : 0.007155 f+1 : 0.000676 f-1 : 0.000617 f+2 : 0.001002 f-2 : 0.000507 f+3 : 0.002168 f-3 : 0.000851 16 H s : 0.851033 s : 0.851033 pz : 0.005358 p : 0.021909 px : 0.009984 py : 0.006567 17 C s : 3.127431 s : 3.127431 pz : 0.968989 p : 2.891855 px : 0.967576 py : 0.955290 dz2 : 0.006613 d : 0.095963 dxz : 0.008702 dyz : 0.019115 dx2y2 : 0.029464 dxy : 0.032070 f0 : 0.001189 f : 0.007233 f+1 : 0.000906 f-1 : 0.000694 f+2 : 0.000929 f-2 : 0.000540 f+3 : 0.002081 f-3 : 0.000894 18 H s : 0.841299 s : 0.841299 pz : 0.004945 p : 0.021980 px : 0.011192 py : 0.005842 19 C s : 3.295767 s : 3.295767 pz : 0.996971 p : 2.889991 px : 0.939467 py : 0.953552 dz2 : 0.007431 d : 0.097946 dxz : 0.021596 dyz : 0.005835 dx2y2 : 0.042666 dxy : 0.020417 f0 : 0.001139 f : 0.007297 f+1 : 0.000848 f-1 : 0.000737 f+2 : 0.000452 f-2 : 0.000980 f+3 : 0.002132 f-3 : 0.001008 20 H s : 0.850987 s : 0.850987 pz : 0.004984 p : 0.021554 px : 0.003868 py : 0.012702 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 H : 0.163395 0.000000 1 C : -0.276379 0.000000 2 C : -0.285145 0.000000 3 H : 0.126514 0.000000 4 H : 0.125105 0.000000 5 H : 0.126525 0.000000 6 C : -0.286612 0.000000 7 H : 0.126851 0.000000 8 H : 0.126032 0.000000 9 H : 0.127081 0.000000 10 C : -0.128442 0.000000 11 C : -0.117171 0.000000 12 H : 0.155384 0.000000 13 C : -0.155210 0.000000 14 H : 0.152818 0.000000 15 C : -0.159320 0.000000 16 H : 0.150665 0.000000 17 C : -0.154973 0.000000 18 H : 0.152031 0.000000 19 C : -0.124677 0.000000 20 H : 0.155528 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 H s : 0.779330 s : 0.779330 pz : 0.012805 p : 0.057275 px : 0.013860 py : 0.030609 1 C s : 2.721250 s : 2.721250 pz : 1.005710 p : 2.972070 px : 0.985696 py : 0.980664 dz2 : 0.133030 d : 0.528477 dxz : 0.132439 dyz : 0.069004 dx2y2 : 0.101157 dxy : 0.092847 f0 : 0.008891 f : 0.054582 f+1 : 0.009846 f-1 : 0.007810 f+2 : 0.006508 f-2 : 0.008845 f+3 : 0.007371 f-3 : 0.005311 2 C s : 2.828518 s : 2.828518 pz : 1.050386 p : 3.168574 px : 1.044346 py : 1.073842 dz2 : 0.085700 d : 0.263365 dxz : 0.045609 dyz : 0.024937 dx2y2 : 0.037979 dxy : 0.069139 f0 : 0.002812 f : 0.024688 f+1 : 0.005167 f-1 : 0.003236 f+2 : 0.003184 f-2 : 0.004590 f+3 : 0.002719 f-3 : 0.002980 3 H s : 0.810977 s : 0.810977 pz : 0.031593 p : 0.062509 px : 0.015696 py : 0.015221 4 H s : 0.811997 s : 0.811997 pz : 0.013430 p : 0.062898 px : 0.015916 py : 0.033553 5 H s : 0.810831 s : 0.810831 pz : 0.014609 p : 0.062644 px : 0.026259 py : 0.021776 6 C s : 2.829912 s : 2.829912 pz : 1.030184 p : 3.169628 px : 1.064569 py : 1.074876 dz2 : 0.067032 d : 0.262466 dxz : 0.079445 dyz : 0.040960 dx2y2 : 0.032734 dxy : 0.042294 f0 : 0.004904 f : 0.024606 f+1 : 0.003986 f-1 : 0.005701 f+2 : 0.003643 f-2 : 0.002887 f+3 : 0.001479 f-3 : 0.002007 7 H s : 0.810485 s : 0.810485 pz : 0.013998 p : 0.062664 px : 0.027186 py : 0.021480 8 H s : 0.811164 s : 0.811164 pz : 0.013122 p : 0.062804 px : 0.015571 py : 0.034112 9 H s : 0.810345 s : 0.810345 pz : 0.023122 p : 0.062574 px : 0.025222 py : 0.014229 10 C s : 2.706519 s : 2.706519 pz : 0.823951 p : 2.837663 px : 0.988994 py : 1.024718 dz2 : 0.041421 d : 0.525869 dxz : 0.076181 dyz : 0.077382 dx2y2 : 0.159934 dxy : 0.170951 f0 : 0.003998 f : 0.058390 f+1 : 0.004663 f-1 : 0.004667 f+2 : 0.008228 f-2 : 0.005888 f+3 : 0.021578 f-3 : 0.009369 11 C s : 2.755604 s : 2.755604 pz : 0.897570 p : 2.931808 px : 1.002150 py : 1.032087 dz2 : 0.031393 d : 0.386579 dxz : 0.027917 dyz : 0.064345 dx2y2 : 0.120799 dxy : 0.142125 f0 : 0.003100 f : 0.043181 f+1 : 0.003608 f-1 : 0.003954 f+2 : 0.005967 f-2 : 0.003974 f+3 : 0.014652 f-3 : 0.007926 12 H s : 0.783980 s : 0.783980 pz : 0.013977 p : 0.060636 px : 0.030220 py : 0.016438 13 C s : 2.765219 s : 2.765219 pz : 0.895128 p : 2.950806 px : 1.064421 py : 0.991258 dz2 : 0.031709 d : 0.395273 dxz : 0.081367 dyz : 0.017511 dx2y2 : 0.163267 dxy : 0.101420 f0 : 0.003178 f : 0.043911 f+1 : 0.004366 f-1 : 0.003281 f+2 : 0.002707 f-2 : 0.007624 f+3 : 0.014893 f-3 : 0.007862 14 H s : 0.786975 s : 0.786975 pz : 0.013642 p : 0.060207 px : 0.011270 py : 0.035294 15 C s : 2.764782 s : 2.764782 pz : 0.898432 p : 2.958373 px : 1.013086 py : 1.046855 dz2 : 0.025171 d : 0.392173 dxz : 0.038804 dyz : 0.061808 dx2y2 : 0.112163 dxy : 0.154227 f0 : 0.003402 f : 0.043992 f+1 : 0.003168 f-1 : 0.004143 f+2 : 0.007028 f-2 : 0.002847 f+3 : 0.015560 f-3 : 0.007844 16 H s : 0.788866 s : 0.788866 pz : 0.014893 p : 0.060469 px : 0.027345 py : 0.018230 17 C s : 2.764751 s : 2.764751 pz : 0.894171 p : 2.951761 px : 1.003153 py : 1.054437 dz2 : 0.031527 d : 0.394576 dxz : 0.028420 dyz : 0.070434 dx2y2 : 0.120354 dxy : 0.143841 f0 : 0.003189 f : 0.043884 f+1 : 0.003631 f-1 : 0.003997 f+2 : 0.006275 f-2 : 0.004026 f+3 : 0.014809 f-3 : 0.007957 18 H s : 0.787792 s : 0.787792 pz : 0.013658 p : 0.060177 px : 0.030183 py : 0.016336 19 C s : 2.757960 s : 2.757960 pz : 0.901210 p : 2.933801 px : 1.044226 py : 0.988365 dz2 : 0.031994 d : 0.389769 dxz : 0.075954 dyz : 0.017259 dx2y2 : 0.162525 dxy : 0.102037 f0 : 0.003098 f : 0.043148 f+1 : 0.004337 f-1 : 0.003222 f+2 : 0.002750 f-2 : 0.007195 f+3 : 0.014621 f-3 : 0.007924 20 H s : 0.784093 s : 0.784093 pz : 0.014003 p : 0.060378 px : 0.010984 py : 0.035391 SPIN 0 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 4 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 5 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 H 0.9289 1.0000 0.0711 0.9742 0.9742 0.0000 1 C 5.9612 6.0000 0.0388 3.8563 3.8563 -0.0000 2 C 6.3999 6.0000 -0.3999 3.9483 3.9483 -0.0000 3 H 0.8780 1.0000 0.1220 0.9790 0.9790 0.0000 4 H 0.8839 1.0000 0.1161 0.9815 0.9815 -0.0000 5 H 0.8733 1.0000 0.1267 0.9694 0.9694 0.0000 6 C 6.4169 6.0000 -0.4169 3.9280 3.9280 -0.0000 7 H 0.8704 1.0000 0.1296 0.9672 0.9672 0.0000 8 H 0.8788 1.0000 0.1212 0.9812 0.9812 -0.0000 9 H 0.8690 1.0000 0.1310 0.9755 0.9755 0.0000 10 C 5.7031 6.0000 0.2969 3.6141 3.6141 0.0000 11 C 6.3002 6.0000 -0.3002 3.9179 3.9179 0.0000 12 H 0.8654 1.0000 0.1346 0.9687 0.9687 0.0000 13 C 6.1425 6.0000 -0.1425 3.8976 3.8976 -0.0000 14 H 0.8638 1.0000 0.1362 0.9593 0.9593 -0.0000 15 C 6.1426 6.0000 -0.1426 3.9113 3.9113 0.0000 16 H 0.8729 1.0000 0.1271 0.9619 0.9619 -0.0000 17 C 6.1225 6.0000 -0.1225 3.8904 3.8904 -0.0000 18 H 0.8633 1.0000 0.1367 0.9577 0.9577 0.0000 19 C 6.2910 6.0000 -0.2910 3.9560 3.9560 0.0000 20 H 0.8725 1.0000 0.1275 0.9677 0.9677 0.0000 Mayer bond orders larger than 0.1 B( 0-H , 1-C ) : 0.9297 B( 1-C , 2-C ) : 0.9969 B( 1-C , 6-C ) : 0.9865 B( 1-C , 10-C ) : 0.9421 B( 2-C , 3-H ) : 0.9685 B( 2-C , 4-H ) : 0.9708 B( 2-C , 5-H ) : 0.9653 B( 6-C , 7-H ) : 0.9599 B( 6-C , 8-H ) : 0.9662 B( 6-C , 9-H ) : 0.9685 B( 10-C , 11-C ) : 1.3167 B( 10-C , 19-C ) : 1.3169 B( 11-C , 12-H ) : 0.9779 B( 11-C , 13-C ) : 1.4156 B( 13-C , 14-H ) : 0.9829 B( 13-C , 15-C ) : 1.3732 B( 15-C , 16-H ) : 0.9712 B( 15-C , 17-C ) : 1.4016 B( 17-C , 18-H ) : 0.9663 B( 17-C , 19-C ) : 1.4150 B( 19-C , 20-H ) : 0.9950 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 30 sec Total time .... 30.303 sec Sum of individual times .... 29.869 sec ( 98.6%) Fock matrix formation .... 28.491 sec ( 94.0%) Split-RI-J .... 2.547 sec ( 8.9% of F) Chain of spheres X .... 21.041 sec ( 73.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 1.862 sec ( 6.5% of F) Basis function eval. .... 0.278 sec ( 14.9% of XC) Density eval. .... 0.484 sec ( 26.0% of XC) XC-Functional eval. .... 0.023 sec ( 1.2% of XC) XC-Potential eval. .... 0.887 sec ( 47.6% of XC) Diagonalization .... 0.038 sec ( 0.1%) Density matrix formation .... 0.018 sec ( 0.1%) Population analysis .... 0.049 sec ( 0.2%) Initial guess .... 0.063 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.048 sec ( 0.2%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.247 sec ( 0.8%) Grid generation .... 0.963 sec ( 3.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -349.506757112680 ------------------------- -------------------- *** 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 ... iPrPh.gbw Electron density file ... iPrPh.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.063791, 2.508797 -0.747348) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -7.11741 2.72010 1.95090 Nuclear contribution : 7.30590 -2.86075 -1.99882 ----------------------------------------- Total Dipole Moment : 0.18849 -0.14065 -0.04792 ----------------------------------------- Magnitude (a.u.) : 0.24001 Magnitude (Debye) : 0.61007 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.113158 0.036363 0.033386 Rotational constants in MHz : 3392.403235 1090.141128 1000.876145 Dipole components along the rotational axes: x,y,z [a.u.] : -0.235476 -0.044577 0.013067 x,y,z [Debye]: -0.598533 -0.113305 0.033215 ************************************************************ * 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 ... 21 Basis set dimensions ... 351 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.0 sec) Building xc-kernel on the final grid ... done ( 0.0 sec) done ( 0.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 36.5 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 0.3 sec) Transforming the overlap derivative matrices ... done ( 0.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 4.6 sec) Making the Q(x) pseudodensities ... done ( 0.2 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) Calculating energy weighted overlap derivatives ... done ( 0.0 sec) Two electron integral derivatives (RI) ... done ( 54.5 sec) Exchange-correlation integral derivatives ... done ( 73.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 28.8 sec) XC Response fock operator R(S(x)) ... done ( 25.2 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 1.0 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002595204560 CP-SCF ITERATION 2: 0.000349097412 CP-SCF ITERATION 3: 0.000035219223 CP-SCF ITERATION 4: 0.000004402583 CP-SCF ITERATION 5: 0.000000254079 CP-SCF ITERATION 6: 0.000000031275 CP-SCF ITERATION 7: 0.000000009524 ... done ( 236.2 sec) Forming perturbed density Hessian contributions ... done ( 0.1 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 1.4 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.0 sec) 2nd integral derivative contribs (RI) ... done ( 241.7 sec) Exchange-correlation Hessian ... done ( 25.7 sec) Dipol derivatives ... done ( 1.9 sec) Total SCF Hessian time: 0 days 0 hours 12 min 22 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 637.9 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 29.83 cm**-1 7: 124.94 cm**-1 8: 205.31 cm**-1 9: 234.78 cm**-1 10: 260.75 cm**-1 11: 303.03 cm**-1 12: 313.24 cm**-1 13: 401.89 cm**-1 14: 460.22 cm**-1 15: 543.94 cm**-1 16: 561.15 cm**-1 17: 625.71 cm**-1 18: 707.77 cm**-1 19: 751.68 cm**-1 20: 773.21 cm**-1 21: 850.00 cm**-1 22: 907.16 cm**-1 23: 917.44 cm**-1 24: 922.60 cm**-1 25: 960.67 cm**-1 26: 962.68 cm**-1 27: 980.03 cm**-1 28: 1011.29 cm**-1 29: 1044.37 cm**-1 30: 1058.22 cm**-1 31: 1096.59 cm**-1 32: 1128.08 cm**-1 33: 1154.88 cm**-1 34: 1158.11 cm**-1 35: 1180.61 cm**-1 36: 1232.00 cm**-1 37: 1307.07 cm**-1 38: 1325.90 cm**-1 39: 1354.57 cm**-1 40: 1363.56 cm**-1 41: 1378.29 cm**-1 42: 1382.47 cm**-1 43: 1447.42 cm**-1 44: 1453.72 cm**-1 45: 1461.21 cm**-1 46: 1466.14 cm**-1 47: 1474.22 cm**-1 48: 1517.43 cm**-1 49: 1627.55 cm**-1 50: 1648.21 cm**-1 51: 3025.34 cm**-1 52: 3029.71 cm**-1 53: 3032.26 cm**-1 54: 3101.79 cm**-1 55: 3106.91 cm**-1 56: 3107.32 cm**-1 57: 3108.92 cm**-1 58: 3154.30 cm**-1 59: 3161.10 cm**-1 60: 3171.52 cm**-1 61: 3177.25 cm**-1 62: 3190.18 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 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0.359829 0.167763 16 -0.011522 0.012442 0.013567 -0.144220 -0.290550 -0.130613 17 -0.076160 -0.015083 0.036987 -0.061164 -0.119900 -0.058327 18 0.002495 -0.001901 -0.002439 0.016971 -0.007278 -0.001775 19 -0.001940 0.001026 -0.001522 0.013110 -0.009097 0.007943 20 -0.002567 -0.000291 0.005964 -0.039832 0.014458 0.013465 21 0.000139 0.006845 0.000354 -0.394277 0.134767 0.141234 22 -0.035478 0.008319 0.022622 0.305202 -0.105352 -0.104289 23 0.077792 0.009061 -0.038984 0.106327 -0.037985 -0.035635 24 -0.056390 0.008003 0.015780 -0.167333 0.075880 0.009971 25 0.015382 -0.003402 -0.009501 -0.540626 0.243625 0.031159 26 -0.038649 -0.012357 -0.001777 0.026370 -0.013406 -0.001549 27 -0.014431 -0.008632 0.013358 0.361707 -0.124648 -0.131266 28 0.074951 0.004210 -0.012849 0.078608 -0.028349 -0.024101 29 -0.002938 0.003463 -0.005200 0.332170 -0.117794 -0.119314 30 -0.128941 0.178898 0.193489 -0.000401 0.001010 -0.000716 31 0.087671 0.272937 -0.116022 0.000155 -0.000292 -0.001342 32 0.037603 -0.000802 -0.055033 -0.000012 -0.000308 0.000019 33 -0.002069 -0.022483 -0.208190 -0.000197 0.001131 -0.000201 34 -0.124679 -0.220499 0.242893 -0.000184 0.000610 0.000318 35 -0.015905 -0.024548 0.073763 0.000114 -0.000100 0.000105 36 -0.259475 -0.227991 0.092031 0.003131 -0.012920 0.002553 37 0.361874 0.172792 -0.371504 0.001602 -0.007511 0.001634 38 0.098790 0.069039 -0.068071 -0.000164 0.001840 -0.000306 39 0.161964 0.178908 0.285746 -0.000012 0.000036 -0.000165 40 0.028459 0.137723 -0.090990 -0.000074 0.000177 -0.000108 41 -0.028841 -0.017487 -0.069877 0.000007 0.000016 0.000018 42 -0.455732 -0.153297 -0.307665 0.000171 -0.000320 0.000338 43 0.073218 0.175598 -0.066286 0.000374 -0.000474 0.000438 44 0.101118 0.051672 0.055786 0.000167 0.000044 0.000018 45 -0.091926 -0.207682 -0.120345 0.000019 -0.000059 0.000055 46 0.061629 -0.323127 0.075313 -0.000005 -0.000003 0.000114 47 0.026525 0.000071 0.035032 -0.000020 0.000005 0.000000 48 -0.112692 0.248745 -0.130182 0.000077 -0.000179 0.000092 49 0.070943 0.363503 0.092586 -0.000050 0.000119 0.000185 50 0.031393 -0.003105 0.033755 -0.000050 0.000029 0.000055 51 0.034287 0.049660 0.194069 0.000077 -0.000209 0.000133 52 -0.155520 0.231473 -0.220803 0.000048 -0.000126 -0.000079 53 -0.027081 0.019502 -0.068244 0.000013 0.000041 -0.000056 54 -0.238504 0.228175 -0.053678 -0.000449 0.000889 0.001669 55 0.375900 -0.087286 0.302275 -0.000380 0.000881 0.000622 56 0.096854 -0.056645 0.052220 0.000076 -0.000056 -0.000225 57 0.113783 -0.188287 -0.312241 0.000075 -0.000184 -0.000331 58 0.047666 -0.110858 0.088410 0.000144 -0.000599 0.002093 59 -0.016747 0.023714 0.075170 -0.000026 -0.000044 0.000302 60 -0.403905 0.228891 0.358403 0.000010 -0.000339 0.001601 61 0.089253 -0.139773 0.056737 -0.001762 0.006771 -0.018091 62 0.093166 -0.063902 -0.068283 -0.000349 0.000804 -0.002344 54 55 56 57 58 59 0 -0.017978 0.040681 -0.019232 0.033449 0.003178 -0.002049 1 -0.057987 0.128563 -0.065760 0.100085 0.020089 -0.006335 2 0.001055 0.001931 -0.000660 0.000313 0.000925 -0.000025 3 0.001471 -0.003451 0.000385 -0.004092 -0.000247 0.000335 4 0.005419 -0.012030 0.006568 -0.009026 -0.001484 0.000696 5 -0.000140 -0.001005 -0.000231 0.000655 -0.000057 -0.000009 6 0.008254 0.035736 -0.002390 -0.050827 0.000210 0.000630 7 -0.043263 -0.054334 0.046107 -0.036898 -0.000363 0.002377 8 -0.003993 -0.031840 -0.002962 0.060480 -0.000218 -0.000483 9 0.018746 -0.077808 -0.046148 0.252685 -0.000486 -0.003114 10 0.002594 -0.077123 -0.026809 0.197032 -0.000503 -0.002090 11 -0.045132 0.221590 0.123215 -0.697595 0.001267 0.008572 12 0.123660 0.140130 -0.137055 0.147712 0.001391 -0.009342 13 0.330622 0.351325 -0.366517 0.430424 0.002733 -0.024876 14 0.013952 0.011589 -0.018565 0.034519 0.000300 -0.001427 15 -0.241710 -0.487947 0.216728 0.211162 -0.004109 0.004783 16 0.183404 0.379739 -0.161218 -0.183494 0.003016 -0.003488 17 0.078562 0.152560 -0.068655 -0.058951 0.000909 -0.001717 18 -0.006882 -0.039251 -0.073042 -0.024327 0.000256 0.000563 19 0.079075 -0.032521 0.023118 -0.010513 -0.000383 0.001561 20 0.016876 -0.023258 -0.022287 -0.012393 0.000039 0.000359 21 0.425056 0.026233 0.469933 0.066318 -0.003889 0.003437 22 -0.307998 -0.033185 -0.364225 -0.056610 0.002833 -0.002383 23 -0.116533 -0.012648 -0.141893 -0.023293 0.001448 -0.000838 24 -0.203433 0.106432 -0.021622 0.041499 0.001166 -0.005351 25 -0.628230 0.359011 -0.012707 0.147031 0.002933 -0.016831 26 0.042284 -0.028357 -0.002364 -0.013118 -0.000449 0.001479 27 -0.138937 0.335750 0.428346 0.187038 -0.000960 -0.004908 28 -0.011825 0.066659 0.097422 0.038103 -0.000330 -0.000905 29 -0.126016 0.320085 0.412399 0.178869 -0.000883 -0.004664 30 0.000022 -0.000181 0.000343 0.000207 0.002626 -0.000294 31 -0.000047 0.000012 -0.000083 -0.000130 -0.000319 -0.001349 32 -0.000190 0.000054 0.000021 -0.000149 -0.000562 -0.000128 33 -0.000242 0.001993 -0.000987 0.002315 0.005944 0.046346 34 -0.000200 0.001088 -0.000655 0.001084 0.004132 0.026089 35 0.000176 -0.000235 0.000079 -0.000295 -0.000608 -0.005951 36 0.003204 -0.022067 0.010817 -0.025672 -0.074265 -0.554113 37 0.001511 -0.011182 0.005508 -0.013440 -0.040956 -0.295545 38 -0.000770 0.002875 -0.001451 0.003495 0.009516 0.073321 39 0.000058 -0.000171 0.000062 -0.000150 -0.001243 -0.005431 40 0.000083 -0.000426 0.000313 -0.000310 -0.012573 -0.055995 41 0.000057 -0.000024 0.000008 0.000003 -0.001483 -0.006414 42 -0.000107 0.000615 -0.000452 0.000456 0.012635 0.054732 43 -0.001190 0.005905 -0.003838 0.004893 0.149739 0.662624 44 -0.000009 0.000637 -0.000489 0.000618 0.017515 0.077134 45 -0.000048 0.000130 -0.000100 0.000033 -0.010708 -0.018157 46 -0.000009 0.000011 0.000019 0.000005 0.006952 0.013255 47 -0.000006 -0.000019 0.000038 -0.000014 0.003107 0.005461 48 0.000202 -0.000592 0.000590 -0.000110 0.131892 0.227118 49 -0.000175 0.000556 -0.000480 0.000201 -0.087891 -0.151441 50 -0.000126 0.000224 -0.000117 0.000010 -0.038200 -0.065806 51 -0.000032 0.000048 -0.000060 0.000001 0.030263 0.003632 52 0.000034 -0.000093 0.000067 -0.000011 0.018048 0.000912 53 0.000012 -0.000033 0.000008 0.000013 -0.003829 -0.000644 54 -0.000316 0.001031 -0.000598 0.000461 -0.376128 -0.037771 55 -0.000093 0.000449 -0.000223 0.000212 -0.199309 -0.019206 56 -0.000056 -0.000181 0.000094 -0.000048 0.050951 0.005257 57 0.000043 -0.000060 0.000105 0.000050 -0.006800 0.001363 58 -0.000353 0.001027 -0.000885 0.000380 -0.073692 0.021644 59 -0.000008 0.000225 -0.000079 0.000015 -0.008261 0.002545 60 0.000086 -0.000422 0.000512 -0.000013 0.067675 -0.018818 61 0.003935 -0.011730 0.010308 -0.004068 0.858807 -0.249029 62 0.000454 -0.001416 0.001185 -0.000522 0.098178 -0.028556 60 61 62 0 0.000342 -0.001378 0.000169 1 0.008049 -0.001510 0.003945 2 0.000589 0.000214 0.000305 3 0.000073 0.000326 0.000053 4 -0.000519 0.000411 -0.000265 5 -0.000049 -0.000023 -0.000032 6 0.000536 0.000496 0.000189 7 0.001234 0.001355 0.000185 8 -0.000285 -0.000291 -0.000040 9 -0.001666 -0.001744 -0.000229 10 -0.001227 -0.001190 -0.000182 11 0.004645 0.004812 0.000660 12 -0.005109 -0.005668 -0.001044 13 -0.014353 -0.015447 -0.003202 14 -0.000717 -0.000855 -0.000155 15 -0.000710 0.001407 -0.001746 16 0.000282 -0.001027 0.001178 17 -0.000448 -0.000703 0.000192 18 0.000485 0.000412 0.000167 19 0.000793 0.000891 0.000104 20 0.000120 0.000154 -0.000028 21 -0.001263 0.000831 -0.001754 22 0.000800 -0.000548 0.001206 23 0.000930 -0.000026 0.000826 24 -0.002875 -0.003229 -0.000563 25 -0.009639 -0.010429 -0.002125 26 0.000698 0.000882 0.000141 27 -0.002683 -0.002673 -0.000352 28 -0.000588 -0.000525 -0.000103 29 -0.002606 -0.002537 -0.000370 30 0.001705 -0.000714 0.000648 31 -0.001120 -0.002256 -0.000572 32 -0.000476 -0.000132 -0.000196 33 0.037389 0.043892 0.015695 34 0.020334 0.021325 0.006559 35 -0.004924 -0.006167 -0.002328 36 -0.431182 -0.486261 -0.163971 37 -0.230209 -0.256701 -0.085114 38 0.057076 0.064920 0.022062 39 -0.001865 0.002131 0.005028 40 0.006045 0.051705 0.037811 41 0.001189 0.006483 0.003999 42 -0.003751 -0.045233 -0.035579 43 -0.068632 -0.580629 -0.410956 44 -0.008355 -0.068134 -0.047418 45 0.038557 0.005746 -0.055175 46 -0.024076 -0.008214 0.036771 47 -0.010958 -0.002246 0.015928 48 -0.446645 -0.087618 0.613501 49 0.295275 0.062771 -0.407419 50 0.128806 0.025993 -0.177055 51 -0.044300 0.042169 -0.034641 52 -0.020569 0.021477 -0.020522 53 0.006422 -0.005868 0.004420 54 0.500582 -0.474300 0.386653 55 0.259698 -0.247532 0.204938 56 -0.068779 0.064990 -0.052538 57 -0.001645 -0.000558 0.000631 58 -0.030909 0.017990 -0.012272 59 -0.003711 0.002485 -0.001718 60 0.026340 -0.013033 0.008096 61 0.341861 -0.194640 0.128281 62 0.039143 -0.022761 0.015002 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 29.83 0.019715 ( -0.049702 -0.045358 -0.123237) 7: 124.94 1.131972 ( 0.208262 -0.153247 1.032044) 8: 205.31 0.426248 ( -0.515385 -0.387738 0.101416) 9: 234.78 0.008116 ( 0.068382 0.018875 -0.055532) 10: 260.75 0.307178 ( 0.530202 0.139755 -0.080822) 11: 303.03 0.171261 ( -0.258883 -0.301762 0.114806) 12: 313.24 0.098299 ( -0.217354 -0.036012 -0.223069) 13: 401.89 0.010643 ( -0.059306 0.023102 -0.081189) 14: 460.22 0.196526 ( 0.213280 -0.388548 -0.008268) 15: 543.94 29.075510 ( 1.159695 -0.691191 5.220428) 16: 561.15 0.449215 ( 0.545041 0.225040 0.318594) 17: 625.71 0.231566 ( -0.209266 -0.429750 0.055573) 18: 707.77 88.441103 ( -2.014804 1.237459 -9.102217) 19: 751.68 3.444681 ( -1.274052 1.286909 0.406617) 20: 773.21 37.956741 ( -1.185539 0.758212 -5.998029) 21: 850.00 0.031567 ( 0.038914 0.128119 -0.116780) 22: 907.16 1.948059 ( 1.299294 0.380440 -0.339352) 23: 917.44 0.075932 ( 0.244413 0.025548 0.124667) 24: 922.60 7.541581 ( -0.539211 0.327057 -2.672801) 25: 960.67 0.078627 ( -0.103208 0.164670 -0.202136) 26: 962.68 0.049864 ( 0.159944 0.148842 0.046127) 27: 980.03 0.343305 ( -0.024428 0.086883 -0.578929) 28: 1011.29 0.057626 ( -0.230753 -0.064750 0.013670) 29: 1044.37 34.853634 ( 4.232614 -3.875343 -1.385761) 30: 1058.22 5.467122 ( -0.172568 2.291114 0.433752) 31: 1096.59 17.064253 ( -3.602241 -1.957048 0.508014) 32: 1128.08 1.861580 ( 0.301449 -0.353855 1.282769) 33: 1154.88 0.109682 ( -0.111405 0.308129 0.048238) 34: 1158.11 0.353380 ( 0.503503 -0.261748 -0.177067) 35: 1180.61 0.316732 ( -0.449809 0.316413 0.119528) 36: 1232.00 1.402912 ( 1.010759 -0.576981 -0.219934) 37: 1307.07 7.879966 ( 2.035905 -1.798322 -0.707880) 38: 1325.90 1.753061 ( -0.402904 0.321053 -1.219694) 39: 1354.57 1.608031 ( 0.849990 -0.784549 -0.519645) 40: 1363.56 9.377462 ( 0.719696 -0.572663 2.920883) 41: 1378.29 5.063583 ( -1.933602 -1.150820 0.019557) 42: 1382.47 2.447321 ( 0.645634 1.420685 0.110141) 43: 1447.42 0.063923 ( -0.043121 -0.084090 0.234505) 44: 1453.72 5.611736 ( 0.683133 0.521549 2.207499) 45: 1461.21 26.255295 ( 2.902168 4.184022 -0.571558) 46: 1466.14 5.612469 ( 0.902181 -2.174287 -0.266488) 47: 1474.22 8.985246 ( -0.721440 -2.901654 -0.212549) 48: 1517.43 29.063440 ( -4.369916 2.868818 1.318013) 49: 1627.55 1.384043 ( 0.724831 0.926044 -0.033237) 50: 1648.21 12.168453 ( 2.981256 -1.587474 -0.872061) 51: 3025.34 41.698324 ( 0.482118 0.278173 -6.433390) 52: 3029.71 28.312204 ( -4.964110 1.480975 -1.215127) 53: 3032.26 29.659450 ( -3.090536 -4.484198 -0.001665) 54: 3101.79 9.020687 ( -0.095915 2.719130 1.271935) 55: 3106.91 59.114590 ( 0.396255 -6.576428 -3.963353) 56: 3107.32 63.801366 ( -5.753039 5.303771 -1.604343) 57: 3108.92 50.650509 ( -5.134128 -3.542656 3.426489) 58: 3154.30 12.291745 ( 1.388324 -3.147453 -0.676639) 59: 3161.10 2.337546 ( 1.482275 0.098771 -0.361458) 60: 3171.52 7.010109 ( 1.145356 -2.325753 -0.537717) 61: 3177.25 39.742665 ( 4.191530 4.703058 -0.234493) 62: 3190.18 16.269901 ( -3.263392 2.182200 0.926379) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 57 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 120.19 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 29.83 E(vib) ... 0.55 freq. 124.94 E(vib) ... 0.43 freq. 205.31 E(vib) ... 0.35 freq. 234.78 E(vib) ... 0.32 freq. 260.75 E(vib) ... 0.30 freq. 303.03 E(vib) ... 0.26 freq. 313.24 E(vib) ... 0.25 freq. 401.89 E(vib) ... 0.19 freq. 460.22 E(vib) ... 0.16 freq. 543.94 E(vib) ... 0.12 freq. 561.15 E(vib) ... 0.11 freq. 625.71 E(vib) ... 0.09 freq. 707.77 E(vib) ... 0.07 freq. 751.68 E(vib) ... 0.06 freq. 773.21 E(vib) ... 0.05 freq. 850.00 E(vib) ... 0.04 freq. 907.16 E(vib) ... 0.03 freq. 917.44 E(vib) ... 0.03 freq. 922.60 E(vib) ... 0.03 freq. 960.67 E(vib) ... 0.03 freq. 962.68 E(vib) ... 0.03 freq. 980.03 E(vib) ... 0.02 freq. 1011.29 E(vib) ... 0.02 freq. 1044.37 E(vib) ... 0.02 freq. 1058.22 E(vib) ... 0.02 freq. 1096.59 E(vib) ... 0.02 freq. 1128.08 E(vib) ... 0.01 freq. 1154.88 E(vib) ... 0.01 freq. 1158.11 E(vib) ... 0.01 freq. 1180.61 E(vib) ... 0.01 freq. 1232.00 E(vib) ... 0.01 freq. 1307.07 E(vib) ... 0.01 freq. 1325.90 E(vib) ... 0.01 freq. 1354.57 E(vib) ... 0.01 freq. 1363.56 E(vib) ... 0.01 freq. 1378.29 E(vib) ... 0.01 freq. 1382.47 E(vib) ... 0.01 freq. 1447.42 E(vib) ... 0.00 freq. 1453.72 E(vib) ... 0.00 freq. 1461.21 E(vib) ... 0.00 freq. 1466.14 E(vib) ... 0.00 freq. 1474.22 E(vib) ... 0.00 freq. 1517.43 E(vib) ... 0.00 freq. 1627.55 E(vib) ... 0.00 freq. 1648.21 E(vib) ... 0.00 freq. 3025.34 E(vib) ... 0.00 freq. 3029.71 E(vib) ... 0.00 freq. 3032.26 E(vib) ... 0.00 freq. 3101.79 E(vib) ... 0.00 freq. 3106.91 E(vib) ... 0.00 freq. 3107.32 E(vib) ... 0.00 freq. 3108.92 E(vib) ... 0.00 freq. 3154.30 E(vib) ... 0.00 freq. 3161.10 E(vib) ... 0.00 freq. 3171.52 E(vib) ... 0.00 freq. 3177.25 E(vib) ... 0.00 freq. 3190.18 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 ... -349.50675711 Eh Zero point energy ... 0.18324786 Eh 114.99 kcal/mol Thermal vibrational correction ... 0.00594633 Eh 3.73 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 -349.31473039 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00877887 Eh 5.51 kcal/mol Non-thermal (ZPE) correction 0.18324786 Eh 114.99 kcal/mol ----------------------------------------------------------------------- Total correction 0.19202673 Eh 120.50 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -349.31473039 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -349.31378618 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: 0.113158 0.036363 0.033386 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00996492 Eh 6.25 kcal/mol Rotational entropy ... 0.01370901 Eh 8.60 kcal/mol Translational entropy ... 0.01913176 Eh 12.01 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04280569 Eh 26.86 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -349.31378618 Eh Total entropy correction ... -0.04280569 Eh -26.86 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -349.35659187 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.15016525 Eh 94.23 kcal/mol Timings for individual modules: Sum of individual times ... 1571.602 sec (= 26.193 min) GTO integral calculation ... 21.222 sec (= 0.354 min) 1.4 % SCF iterations ... 640.458 sec (= 10.674 min) 40.8 % SCF Gradient evaluation ... 154.358 sec (= 2.573 min) 9.8 % Geometry relaxation ... 8.101 sec (= 0.135 min) 0.5 % Analytical frequency calculation... 747.464 sec (= 12.458 min) 47.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 26 minutes 17 seconds 19 msec