Job started on host mars05 at Sat Mar 17 03:41:57 2012 +-------------------------------------------------+ | | | CCC AA SSS TTTTT EEEEE PPPP | | C A A S T E P P | | C AAAA SS T EEE PPPP | | C A A S T E P | | CCC A A SSS T EEEEE P | | | +-------------------------------------------------+ | | | Welcome to Materials Studio CASTEP version 5.5 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, M. Payne | | | | Contributors: | | P. Lindan, P. Haynes, J. White, V. Milman, | | N. Govind, M. Gibson, P. Tulip, V. Cocula, | | B. Montanari, D. Quigley, M. Glover, | | L. Bernasconi, A. Perlov, M. Plummer, | | E. McNellis, J. Meyer, J. Gale, D. Jochym | | | | Copyright (c) 2000 - 2010 | | | | Please cite | | | | "First principles methods using CASTEP" | | | | Zeitschrift fuer Kristallographie | | 220(5-6) pp. 567-570 (2005) | | | | S. J. Clark, M. D. Segall, C. J. Pickard, | | P. J. Hasnip, M. J. Probert, K. Refson, | | M. C. Payne | | | | in all publications arising from | | your use of CASTEP | | | +-------------------------------------------------+ This version was compiled for x86_64-rhel4-intel11.1 on Sep 22 2010 License checkout of MS_castep successful +-------------------------------------------------+ | | | N N M M RRRR | | NN N MM MM R R | | N N N M M M RRRR | | N NN M M R R | | N N M M R R | | | +-------------------------------------------------+ | | | Welcome to Materials Studio CASTEP-NMR | | | | Authors: | | J. R. Yates, C. J. Pickard, F. Mauri | | | | Copyright (c) 2004 - 2010 | | | | Please cite the appropriate publications in all | | work arising from your use of CASTEP NMR. | | | | For NMR Shielding Tensors cite: | | "All-electron magnetic response with | | pseudopotentials: NMR chemical shifts", | | C. J. Pickard, F. Mauri; | | Physical Review B63 245101 (2001), and | | | | "Calculation of NMR Chemical Shifts | | for extended systems using | | Ultrasoft Pseudopotentials", | | J. R. Yates, C. J. Pickard and F. Mauri | | Physical Review B76 024401 (2007) | | | | For Electric Field Gradients cite: | | "Accurate First Principles Prediction of 17O | | NMR Parameters in SiO2: Assignment of the | | Zeolite Ferrierite Spectrum" | | M. Profeta, F. Mauri and C. J. Pickard | | J. Amer. Chem. Soc. 125 541 (2003) | | | +-------------------------------------------------+ License checkout of MS_castep_nmr successful Reading continuation data from model file tosylan-optAll_NMR.check Atomic calculation performed for H: 1s1 Converged in 41 iterations to an ae energy of -12.488 eV Identity difference: 1.026185923598488E-004 ============================================================ | Pseudopotential Report - Date of generation 17-03-2012 | ------------------------------------------------------------ | Element: H Ionic charge: 1.00 Level of theory: PBE | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 1s 1.000 -0.239 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.239 0.803 qc 0 | | 2 0 0.250 0.803 qc 0 | | loc 1 0.000 0.803 pn 0 | | | | Augmentation charge Rinner = 0.560 | | No partial core correction | ------------------------------------------------------------ | "1|0.8|3.675|7.35|11.025|10UU(qc=6.4)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for H: 1s1 Converged in 41 iterations to an ae energy of -12.488 eV --------------------------------------- AE eigenvalue nl 10 = -0.23860176 --------------------------------------- PS eigenvalue nl 10 = -0.23858193 --------------------------------------- Atomic calculation performed for C: 1s2 2s2 2p2 Converged in 54 iterations to an ae energy of -1027.632 eV Identity difference: 4.342709211023630E-004 ============================================================ | Pseudopotential Report - Date of generation 17-03-2012 | ------------------------------------------------------------ | Element: C Ionic charge: 4.00 Level of theory: PBE | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 2s 2.000 -0.505 | | 2p 2.000 -0.194 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.505 1.395 qc 0 | | 2 0 0.250 1.395 qc 0 | | 3 1 -0.194 1.395 qc 0 | | 4 1 0.250 1.395 qc 0 | | loc 2 0.000 1.395 pn 0 | | | | Augmentation charge Rinner = 0.983 | | Partial core correction Rc = 0.983 | ------------------------------------------------------------ | "2|1.4|9.187|11.025|12.862|20UU:21UU(qc=6)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for C: 1s2 2s2 2p2 Converged in 54 iterations to an ae energy of -1027.632 eV --------------------------------------- AE eigenvalue nl 10 = -10.04653081 AE eigenvalue nl 20 = -0.50533429 AE eigenvalue nl 21 = -0.19423807 --------------------------------------- PS eigenvalue nl 20 = -0.50532186 PS eigenvalue nl 21 = -0.19421991 --------------------------------------- Atomic calculation performed for N: 1s2 2s2 2p3 Converged in 55 iterations to an ae energy of -1481.742 eV Identity difference: 1.102800617373658E-003 ============================================================ | Pseudopotential Report - Date of generation 17-03-2012 | ------------------------------------------------------------ | Element: N Ionic charge: 5.00 Level of theory: PBE | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 2s 2.000 -0.683 | | 2p 3.000 -0.261 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.683 1.498 qc 0 | | 2 0 0.250 1.498 qc 0 | | 3 1 -0.261 1.498 qc 0 | | 4 1 0.250 1.498 qc 0 | | loc 2 0.000 1.498 pn 0 | | | | Augmentation charge Rinner = 1.046 | | Partial core correction Rc = 1.046 | ------------------------------------------------------------ | "2|1.5|11.025|12.862|14.7|20UU:21UU(qc=6)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for N: 1s2 2s2 2p3 Converged in 55 iterations to an ae energy of -1481.742 eV --------------------------------------- AE eigenvalue nl 10 = -14.13820921 AE eigenvalue nl 20 = -0.68290611 AE eigenvalue nl 21 = -0.26054797 --------------------------------------- PS eigenvalue nl 20 = -0.68287705 PS eigenvalue nl 21 = -0.26051500 --------------------------------------- Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV Identity difference: 6.681124602110227E-004 ============================================================ | Pseudopotential Report - Date of generation 17-03-2012 | ------------------------------------------------------------ | Element: O Ionic charge: 6.00 Level of theory: PBE | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 2s 2.000 -0.881 | | 2p 4.000 -0.332 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.881 1.300 qc 0 | | 2 0 0.250 1.300 qc 0 | | 3 1 -0.332 1.300 qc 0 | | 4 1 0.250 1.300 qc 0 | | loc 2 0.000 1.300 pn 0 | | | | Augmentation charge Rinner = 0.908 | | Partial core correction Rc = 0.908 | ------------------------------------------------------------ | "2|1.3|16.537|18.375|20.212|20UU:21UU(qc=7.5)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV --------------------------------------- AE eigenvalue nl 10 = -18.91475256 AE eigenvalue nl 20 = -0.88057101 AE eigenvalue nl 21 = -0.33186952 --------------------------------------- PS eigenvalue nl 20 = -0.88051978 PS eigenvalue nl 21 = -0.33181500 --------------------------------------- Atomic calculation performed for S: 1s2 2s2 2p6 3s2 3p4 Converged in 57 iterations to an ae energy of -10858.586 eV Identity difference: 9.546660339489620E-004 ============================================================ | Pseudopotential Report - Date of generation 17-03-2012 | ------------------------------------------------------------ | Element: S Ionic charge: 6.00 Level of theory: PBE | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 3s 2.000 -0.634 | | 3p 4.000 -0.258 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.634 1.694 qc 0 | | 2 0 0.250 1.694 qc 0 | | 3 1 -0.258 1.694 qc 0 | | 4 1 0.250 1.694 qc 0 | | loc 2 0.000 1.694 pn 0 | | | | Augmentation charge Rinner = 1.298 | | Partial core correction Rc = 1.298 | ------------------------------------------------------------ | "2|1.7|1.7|1.3|5.9|9.2|11|30UU:31UU:32LGG[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for S: 1s2 2s2 2p6 3s2 3p4 Converged in 57 iterations to an ae energy of -10858.586 eV --------------------------------------- AE eigenvalue nl 10 = -88.41643993 AE eigenvalue nl 20 = -7.78013754 AE eigenvalue nl 21 = -5.75147931 AE eigenvalue nl 30 = -0.63416288 AE eigenvalue nl 31 = -0.25756675 --------------------------------------- PS eigenvalue nl 30 = -0.63414367 PS eigenvalue nl 31 = -0.25755248 --------------------------------------- Pseudo atomic calculation performed for H 1s1 Converged in 13 iterations to a total energy of -12.4842 eV Pseudo atomic calculation performed for C 2s2 2p2 Converged in 17 iterations to a total energy of -148.4488 eV Pseudo atomic calculation performed for N 2s2 2p3 Converged in 21 iterations to a total energy of -263.4501 eV Pseudo atomic calculation performed for O 2s2 2p4 Converged in 23 iterations to a total energy of -430.7848 eV Pseudo atomic calculation performed for S 3s2 3p4 Converged in 19 iterations to a total energy of -296.8822 eV Initialising basis set for model. Reinitialising basis set for current geometry. Continuing from previous run with ground state wavefunction. Continuing from previous run with ground state density. Info: BS_MAX_ITER modified from 60 to 250 Info: BS_MAX_CG_STEPS modified from 25 to 50 Info: BS_EIGENVALUE_TOL modified from 0.100000E-05 eV to 0.100000E-08 eV Info: BS_WRITE_EIGENVALUES modified from T to F Info: MAGRES_TASK modified from SHIELDING to NMR Info: MAGRES_MAX_CG_STEPS modified from 250 to 850 Calculation parallelised over 4 nodes. K-points are distributed over 1 groups, each containing 4 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : tosylan-optAll_NMR.check write checkpoint data to : tosylan-optAll_NMR.check type of calculation : Magnetic Resonance stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : on unlimited duration calculation timing information : on memory usage estimate : on write final potential to formatted file : off write final density to formatted file : off output length unit : A output mass unit : amu output time unit : ps output charge unit : e output energy unit : eV output force unit : eV/A output velocity unit : A/ps output pressure unit : GPa output inv_length unit : 1/A output frequency unit : cm-1 output force constant unit : eV/A**2 output volume unit : A**3 output IR intensity unit : (D/A)**2/amu output dipole unit : D output efield unit : eV/A/e output entropy unit : J/mol/K wavefunctions paging : none data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 500.0000 eV finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 232.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 116.0 number of down spins : 116.0 treating system as non-spin-polarized number of bands : 116 ********************* Electronic Minimization Parameters ********************** Method: Treating system as non-metallic, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.2000E-05 eV eigen-energy convergence tolerance : 0.1000E-05 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 800 ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 500.0 eV *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ************************ Magnetic Resonance Parameters ************************ Magnetic Resonance Property : Chemical Shielding + EFG Position Operator Method : crystal max. number of MagRes CG steps : 850 convergence tolerance window : 2 cycles energy convergence tolerance : 0.1000E-11 eV band convergence tolerance : 0.1000E-08 eV ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 9.2078869 -4.8190000 -0.5857652 0.3411850 -0.6519180 0.0000000 9.2078869 4.8190000 -0.5857652 0.3411850 0.6519180 0.0000000 0.0000000 0.0000000 8.7520000 0.0456705 0.0000000 0.7179142 Lattice parameters(A) Cell Angles a = 10.409182 alpha = 93.225961 b = 10.409182 beta = 93.225961 c = 8.752000 gamma = 55.156121 Current cell volume = 776.701614 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 88 Total number of species in cell = 5 Max number of any one species = 46 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x H 1 -0.153751 2.051522 0.095279 x x H 2 -0.242530 2.031734 0.339936 x x H 3 -0.006796 1.842677 0.445516 x x H 4 -0.343967 1.896474 0.323330 x x H 5 -0.040214 1.610251 0.411623 x x H 6 -0.102033 1.600068 0.152673 x x H 7 -0.307883 1.704472 0.149850 x x H 8 -0.246362 1.751843 -0.096486 x x H 9 0.023051 1.887221 -0.153283 x x H 10 -0.170785 1.948596 -0.206830 x x H 11 -0.013285 1.751122 -0.238125 x x H 12 0.124919 1.568877 -0.032041 x x H 13 0.086974 1.626017 0.164361 x x H 14 0.172356 1.694924 0.055999 x x H 15 -0.423529 2.030214 0.108180 x x H 16 -0.359625 2.044628 -0.070282 x x H 17 -0.565561 1.819266 0.435715 x x H 18 -0.672560 1.691955 0.280420 x x H 19 -0.624420 1.418377 0.214580 x x H 20 -0.431359 1.260972 0.168188 x x H 21 -0.538503 1.425775 0.050350 x x H 22 -0.212528 1.259180 0.273321 x x H 23 -0.105958 1.386506 0.428583 x x H 24 -2.051522 0.153751 -0.095279 x x H 25 -2.031734 0.242530 -0.339936 x x H 26 -1.842677 0.006796 -0.445516 x x H 27 -1.896474 0.343967 -0.323330 x x H 28 -1.610251 0.040214 -0.411623 x x H 29 -1.600068 0.102033 -0.152673 x x H 30 -1.704472 0.307883 -0.149850 x x H 31 -1.751843 0.246362 0.096486 x x H 32 -1.887221 -0.023051 0.153283 x x H 33 -1.948596 0.170785 0.206830 x x H 34 -1.751122 0.013285 0.238125 x x H 35 -1.568877 -0.124919 0.032041 x x H 36 -1.626017 -0.086974 -0.164361 x x H 37 -1.694924 -0.172356 -0.055999 x x H 38 -2.030214 0.423529 -0.108180 x x H 39 -2.044628 0.359625 0.070282 x x H 40 -1.819266 0.565561 -0.435715 x x H 41 -1.691955 0.672560 -0.280420 x x H 42 -1.418377 0.624420 -0.214580 x x H 43 -1.260972 0.431359 -0.168188 x x H 44 -1.425775 0.538503 -0.050350 x x H 45 -1.259180 0.212528 -0.273321 x x H 46 -1.386506 0.105958 -0.428583 x x C 1 -0.170883 1.957757 0.108033 x x C 2 -0.160832 1.921057 0.276160 x x C 3 -0.219890 1.814213 0.295556 x x C 4 -0.210848 1.718562 0.150276 x x C 5 -0.219990 1.799528 0.005818 x x C 6 -0.074876 1.807909 0.000407 x x C 7 -0.058808 1.852268 -0.158025 x x C 8 0.084997 1.667009 0.051249 x x C 9 -0.321817 1.979466 0.035491 x x C 10 -0.330223 1.609974 0.442686 x x C 11 -0.488995 1.696423 0.400111 x x C 12 -0.547964 1.624357 0.311944 x x C 13 -0.450063 1.466408 0.264327 x x C 14 -0.513834 1.388628 0.169979 x x C 15 -0.290722 1.382313 0.308490 x x C 16 -0.230256 1.452500 0.396884 x x C 17 -1.957757 0.170883 -0.108033 x x C 18 -1.921057 0.160832 -0.276160 x x C 19 -1.814213 0.219890 -0.295556 x x C 20 -1.718562 0.210848 -0.150276 x x C 21 -1.799528 0.219990 -0.005818 x x C 22 -1.807909 0.074876 -0.000407 x x C 23 -1.852268 0.058808 0.158025 x x C 24 -1.667009 -0.084997 -0.051249 x x C 25 -1.979466 0.321817 -0.035491 x x C 26 -1.609974 0.330223 -0.442686 x x C 27 -1.696423 0.488995 -0.400111 x x C 28 -1.624357 0.547964 -0.311944 x x C 29 -1.466408 0.450063 -0.264327 x x C 30 -1.388628 0.513834 -0.169979 x x C 31 -1.382313 0.290722 -0.308490 x x C 32 -1.452500 0.230256 -0.396884 x x N 1 -0.143546 1.717772 0.431278 x x N 2 -1.717772 0.143546 -0.431278 x x O 1 -0.005238 1.857533 0.336759 x x O 2 -0.139879 1.591907 0.661636 x x O 3 -0.378137 1.855344 0.593988 x x O 4 -1.857533 0.005238 -0.336759 x x O 5 -1.591907 0.139879 -0.661636 x x O 6 -1.855344 0.378137 -0.593988 x x S 1 -0.249557 1.699247 0.548116 x x S 2 -1.699247 0.249557 -0.548116 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU H 1.0080000 C 12.0109997 N 14.0070000 O 15.9989996 S 32.0600014 Electric Quadrupole Moment (Barn) H 0.0028600 User Defined Isotope C 0.0332700 User Defined Isotope N 0.0204400 User Defined Isotope O -0.0255800 User Defined Isotope S -0.0678000 User Defined Isotope Files used for pseudopotentials: H 1|0.8|3.675|7.35|11.025|10UU(qc=6.4)[] C 2|1.4|9.187|11.025|12.862|20UU:21UU(qc=6)[] N 2|1.5|11.025|12.862|14.7|20UU:21UU(qc=6)[] O 2|1.3|16.537|18.375|20.212|20UU:21UU(qc=7.5)[] S 2|1.7|1.7|1.3|5.9|9.2|11|30UU:31UU:32LGG[] ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 1 Number of kpoints used = 1 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.000000 0.000000 0.000000 1.0000000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 2 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 4: C2, 2, 2 Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 6 Cell constraints are: 0 0 0 0 0 0 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ===================================================================== + Calculation of Nuclear Magnetic Resonance Parameters + + ================================================================= + Starting Calculation of Electric Field Gradient Tensors |<-- EFG +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 73.4 MB 49.5 MB | | NMR EFG calculation requirements 31.4 MB 8.7 MB | | ----------------------------- | | Approx. total storage required per node 104.8 MB 58.3 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Total Time for EFG Tensors 190.79 sec |<-- EFG Starting Calculation of Chemical Shielding Tensors |<-- NMR +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 73.4 MB 49.5 MB | | NMR chemical shift calculation requirements 62.3 MB 17.5 MB | | ----------------------------- | | Approx. total storage required per node 135.7 MB 67.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Starting k-point: 1 of 1 |<-- NMR Total Time for step 1 of 6: 527.52 sec |<-- NMR Total Time for step 2 of 6: 523.43 sec |<-- NMR Total Time for step 3 of 6: 525.45 sec |<-- NMR Total Time for step 4 of 6: 524.71 sec |<-- NMR Total Time for step 5 of 6: 524.89 sec |<-- NMR Total Time for step 6 of 6: 524.63 sec |<-- NMR Total Time for Chemical Shielding Tensors 4378.85 sec |<-- NMR ======================================================================== | Chemical Shielding and Electric Field Gradient Tensors | |----------------------------------------------------------------------| | Nucleus Shielding tensor EFG Tensor | | Species Ion Iso(ppm) Aniso(ppm) Asym Cq(MHz) Eta | | H 1 27.61 7.87 0.14 1.856E-01 0.02 | | H 2 25.13 7.81 0.64 1.734E-01 0.04 | | H 3 28.39 15.63 0.82 2.956E-01 0.13 | | H 4 25.29 6.77 0.92 1.708E-01 0.06 | | H 5 23.89 15.00 0.46 2.161E-01 0.17 | | H 6 28.73 -6.55 0.84 1.832E-01 0.03 | | H 7 29.24 8.27 0.96 1.846E-01 0.03 | | H 8 28.21 10.25 0.37 1.849E-01 0.02 | | H 9 28.81 10.91 0.21 1.859E-01 0.02 | | H 10 28.41 7.71 0.31 1.913E-01 0.04 | | H 11 29.02 8.70 0.35 1.873E-01 0.03 | | H 12 30.15 9.41 0.24 1.871E-01 0.02 | | H 13 28.41 -5.93 0.76 1.925E-01 0.04 | | H 14 29.76 6.78 0.08 1.896E-01 0.03 | | H 15 28.96 8.48 0.73 1.836E-01 0.02 | | H 16 28.30 8.48 0.87 1.917E-01 0.02 | | H 17 22.77 -3.21 0.99 1.949E-01 0.05 | | H 18 23.23 -2.67 0.60 1.887E-01 0.07 | | H 19 28.57 5.97 0.22 1.895E-01 0.03 | | H 20 28.98 10.41 0.11 1.904E-01 0.04 | | H 21 28.89 9.50 0.29 1.855E-01 0.03 | | H 22 23.38 -3.43 0.61 1.920E-01 0.07 | | H 23 22.33 -3.50 0.58 1.892E-01 0.07 | | H 24 27.61 7.87 0.14 1.856E-01 0.02 | | H 25 25.13 7.81 0.64 1.734E-01 0.04 | | H 26 28.39 15.63 0.82 2.956E-01 0.13 | | H 27 25.29 6.77 0.92 1.708E-01 0.06 | | H 28 23.89 15.00 0.46 2.161E-01 0.17 | | H 29 28.73 -6.55 0.84 1.832E-01 0.03 | | H 30 29.24 8.27 0.96 1.846E-01 0.03 | | H 31 28.21 10.25 0.37 1.849E-01 0.02 | | H 32 28.81 10.91 0.21 1.859E-01 0.02 | | H 33 28.41 7.71 0.31 1.913E-01 0.04 | | H 34 29.02 8.70 0.35 1.873E-01 0.03 | | H 35 30.15 9.41 0.24 1.871E-01 0.02 | | H 36 28.41 -5.93 0.76 1.925E-01 0.04 | | H 37 29.76 6.78 0.08 1.896E-01 0.03 | | H 38 28.96 8.48 0.73 1.836E-01 0.02 | | H 39 28.30 8.48 0.87 1.917E-01 0.02 | | H 40 22.77 -3.21 0.99 1.949E-01 0.05 | | H 41 23.23 -2.67 0.60 1.887E-01 0.07 | | H 42 28.57 5.97 0.22 1.895E-01 0.03 | | H 43 28.98 10.41 0.11 1.904E-01 0.04 | | H 44 28.89 9.50 0.29 1.855E-01 0.03 | | H 45 23.38 -3.43 0.61 1.920E-01 0.07 | | H 46 22.33 -3.50 0.58 1.892E-01 0.07 | | C 1 125.72 30.65 0.73 -2.652E-01 0.21 | | C 2 90.90 41.14 0.52 2.902E+00 0.28 | | C 3 122.01 -37.34 0.77 2.749E+00 0.37 | | C 4 138.67 -35.57 0.56 6.552E-01 0.52 | | C 5 133.02 -30.15 0.34 -6.552E-01 0.33 | | C 6 130.21 -32.50 0.65 3.715E-01 0.41 | | C 7 144.96 34.56 0.29 5.102E-01 0.11 | | C 8 142.21 28.24 0.51 -3.090E-01 0.97 | | C 9 147.39 -23.43 0.41 -7.139E-01 0.74 | | C 10 26.98 141.04 0.60 -2.064E+00 0.21 | | C 11 42.59 184.13 0.56 2.878E+00 0.17 | | C 12 38.55 186.19 0.64 2.750E+00 0.07 | | C 13 22.19 219.65 0.41 3.231E+00 0.20 | | C 14 150.52 29.62 0.39 6.690E-01 0.52 | | C 15 35.89 170.39 0.82 2.677E+00 0.16 | | C 16 42.82 191.06 0.49 2.873E+00 0.16 | | C 17 125.72 30.65 0.73 -2.652E-01 0.21 | | C 18 90.90 41.14 0.52 2.902E+00 0.28 | | C 19 122.01 -37.34 0.77 2.749E+00 0.37 | | C 20 138.67 -35.57 0.56 6.552E-01 0.52 | | C 21 133.02 -30.15 0.34 -6.552E-01 0.33 | | C 22 130.21 -32.50 0.65 3.715E-01 0.41 | | C 23 144.96 34.56 0.29 5.102E-01 0.11 | | C 24 142.21 28.24 0.51 -3.090E-01 0.97 | | C 25 147.39 -23.43 0.41 -7.139E-01 0.74 | | C 26 26.98 141.04 0.60 -2.064E+00 0.21 | | C 27 42.59 184.13 0.56 2.878E+00 0.17 | | C 28 38.55 186.19 0.64 2.750E+00 0.07 | | C 29 22.19 219.65 0.41 3.231E+00 0.20 | | C 30 150.52 29.62 0.39 6.690E-01 0.52 | | C 31 35.89 170.39 0.82 2.677E+00 0.16 | | C 32 42.82 191.06 0.49 2.873E+00 0.16 | | N 1 115.01 109.62 0.44 -4.703E+00 0.30 | | N 2 115.01 109.62 0.44 -4.703E+00 0.30 | | O 1 263.82 43.50 0.42 1.083E+01 0.82 | | O 2 127.51 72.65 0.20 -7.134E+00 0.25 | | O 3 129.96 -53.62 0.99 -7.168E+00 0.19 | | O 4 263.82 43.50 0.42 1.083E+01 0.82 | | O 5 127.51 72.65 0.20 -7.134E+00 0.25 | | O 6 129.96 -53.62 0.99 -7.168E+00 0.19 | | S 1 119.07 -243.55 0.87 -6.147E+00 0.36 | | S 2 119.07 -243.55 0.87 -6.147E+00 0.36 | ======================================================================== ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * H 1 0.01193 -0.02462 0.00275 * * H 2 0.03491 0.02101 -0.00349 * * H 3 0.00752 0.00717 -0.01245 * * H 4 0.00651 0.00345 -0.01461 * * H 5 0.00558 -0.00271 -0.00440 * * H 6 -0.03060 -0.00252 0.01212 * * H 7 -0.00364 -0.03373 -0.02273 * * H 8 0.00711 -0.00964 -0.00498 * * H 9 -0.00813 -0.00302 0.00876 * * H 10 0.00355 -0.00407 -0.00196 * * H 11 -0.00712 0.01116 0.02293 * * H 12 0.00394 0.02741 -0.01482 * * H 13 0.01165 -0.00717 -0.01495 * * H 14 -0.00777 0.01999 -0.02231 * * H 15 0.01104 0.00258 -0.01027 * * H 16 0.01690 -0.00371 -0.01352 * * H 17 -0.00145 -0.00592 0.01481 * * H 18 -0.00096 -0.00983 0.01432 * * H 19 0.01081 0.01749 -0.00430 * * H 20 0.00311 0.01286 0.00502 * * H 21 0.01816 0.00322 0.01110 * * H 22 -0.01172 0.01854 0.00539 * * H 23 -0.00893 -0.01079 0.00668 * * H 24 -0.01193 -0.02462 -0.00275 * * H 25 -0.03491 0.02101 0.00349 * * H 26 -0.00752 0.00717 0.01245 * * H 27 -0.00651 0.00345 0.01461 * * H 28 -0.00558 -0.00271 0.00440 * * H 29 0.03060 -0.00252 -0.01212 * * H 30 0.00364 -0.03373 0.02273 * * H 31 -0.00711 -0.00964 0.00498 * * H 32 0.00813 -0.00302 -0.00876 * * H 33 -0.00355 -0.00407 0.00196 * * H 34 0.00712 0.01116 -0.02293 * * H 35 -0.00394 0.02741 0.01482 * * H 36 -0.01165 -0.00717 0.01495 * * H 37 0.00777 0.01999 0.02231 * * H 38 -0.01104 0.00258 0.01027 * * H 39 -0.01690 -0.00371 0.01352 * * H 40 0.00145 -0.00592 -0.01481 * * H 41 0.00096 -0.00983 -0.01432 * * H 42 -0.01081 0.01749 0.00430 * * H 43 -0.00311 0.01286 -0.00502 * * H 44 -0.01816 0.00322 -0.01110 * * H 45 0.01172 0.01854 -0.00539 * * H 46 0.00893 -0.01079 -0.00668 * * C 1 -0.00051 -0.01195 -0.02206 * * C 2 0.03678 -0.00616 0.00565 * * C 3 -0.00363 0.00300 0.01812 * * C 4 0.00870 -0.00643 0.00568 * * C 5 0.01367 0.00161 -0.00744 * * C 6 0.01591 -0.01701 -0.01653 * * C 7 0.00356 0.01173 -0.00722 * * C 8 0.00695 -0.03828 -0.00709 * * C 9 0.00709 0.00874 0.00322 * * C 10 -0.02429 -0.00133 -0.01724 * * C 11 -0.02302 0.01224 -0.02100 * * C 12 0.00456 0.00108 0.00230 * * C 13 -0.01913 -0.00655 -0.00882 * * C 14 0.00826 0.01710 0.00489 * * C 15 0.00580 0.01368 0.00763 * * C 16 -0.02751 -0.01729 -0.02229 * * C 17 0.00051 -0.01195 0.02206 * * C 18 -0.03678 -0.00616 -0.00565 * * C 19 0.00363 0.00300 -0.01812 * * C 20 -0.00870 -0.00643 -0.00568 * * C 21 -0.01367 0.00161 0.00744 * * C 22 -0.01591 -0.01701 0.01653 * * C 23 -0.00356 0.01173 0.00722 * * C 24 -0.00695 -0.03828 0.00709 * * C 25 -0.00709 0.00874 -0.00322 * * C 26 0.02429 -0.00133 0.01724 * * C 27 0.02302 0.01224 0.02100 * * C 28 -0.00456 0.00108 -0.00230 * * C 29 0.01913 -0.00655 0.00882 * * C 30 -0.00826 0.01710 -0.00489 * * C 31 -0.00580 0.01368 -0.00763 * * C 32 0.02751 -0.01729 0.02229 * * N 1 -0.03336 -0.00975 -0.02098 * * N 2 0.03336 -0.00975 0.02098 * * O 1 0.00407 0.00645 0.01029 * * O 2 -0.00563 -0.01036 0.01068 * * O 3 -0.03166 0.01333 0.02238 * * O 4 -0.00407 0.00645 -0.01029 * * O 5 0.00563 -0.01036 -0.01068 * * O 6 0.03166 0.01333 -0.02238 * * S 1 0.00237 0.00900 0.00308 * * S 2 -0.00237 0.00900 -0.00308 * * * ****************************************************** Pseudo atomic calculation performed for H 1s1 Converged in 13 iterations to a total energy of -12.4842 eV Pseudo atomic calculation performed for C 2s2 2p2 Converged in 17 iterations to a total energy of -148.4488 eV Pseudo atomic calculation performed for N 2s2 2p3 Converged in 21 iterations to a total energy of -263.4501 eV Pseudo atomic calculation performed for O 2s2 2p4 Converged in 23 iterations to a total energy of -430.7848 eV Pseudo atomic calculation performed for S 3s2 3p4 Converged in 19 iterations to a total energy of -296.8822 eV Charge spilling parameter for spin component 1 = 1.34% Atomic Populations (Mulliken) ----------------------------- Species Ion s p d f Total Charge (e) ============================================================== H 1 0.78 0.00 0.00 0.00 0.78 0.22 H 2 0.76 0.00 0.00 0.00 0.76 0.24 H 3 0.48 0.00 0.00 0.00 0.48 0.52 H 4 0.71 0.00 0.00 0.00 0.71 0.29 H 5 0.56 0.00 0.00 0.00 0.56 0.44 H 6 0.77 0.00 0.00 0.00 0.77 0.23 H 7 0.75 0.00 0.00 0.00 0.75 0.25 H 8 0.74 0.00 0.00 0.00 0.74 0.26 H 9 0.76 0.00 0.00 0.00 0.76 0.24 H 10 0.78 0.00 0.00 0.00 0.78 0.22 H 11 0.76 0.00 0.00 0.00 0.76 0.24 H 12 0.77 0.00 0.00 0.00 0.77 0.23 H 13 0.77 0.00 0.00 0.00 0.77 0.23 H 14 0.77 0.00 0.00 0.00 0.77 0.23 H 15 0.76 0.00 0.00 0.00 0.76 0.24 H 16 0.76 0.00 0.00 0.00 0.76 0.24 H 17 0.73 0.00 0.00 0.00 0.73 0.27 H 18 0.71 0.00 0.00 0.00 0.71 0.29 H 19 0.73 0.00 0.00 0.00 0.73 0.27 H 20 0.74 0.00 0.00 0.00 0.74 0.26 H 21 0.74 0.00 0.00 0.00 0.74 0.26 H 22 0.73 0.00 0.00 0.00 0.73 0.27 H 23 0.72 0.00 0.00 0.00 0.72 0.28 H 24 0.78 0.00 0.00 0.00 0.78 0.22 H 25 0.76 0.00 0.00 0.00 0.76 0.24 H 26 0.48 0.00 0.00 0.00 0.48 0.52 H 27 0.71 0.00 0.00 0.00 0.71 0.29 H 28 0.56 0.00 0.00 0.00 0.56 0.44 H 29 0.77 0.00 0.00 0.00 0.77 0.23 H 30 0.75 0.00 0.00 0.00 0.75 0.25 H 31 0.74 0.00 0.00 0.00 0.74 0.26 H 32 0.76 0.00 0.00 0.00 0.76 0.24 H 33 0.78 0.00 0.00 0.00 0.78 0.22 H 34 0.76 0.00 0.00 0.00 0.76 0.24 H 35 0.77 0.00 0.00 0.00 0.77 0.23 H 36 0.77 0.00 0.00 0.00 0.77 0.23 H 37 0.77 0.00 0.00 0.00 0.77 0.23 H 38 0.76 0.00 0.00 0.00 0.76 0.24 H 39 0.76 0.00 0.00 0.00 0.76 0.24 H 40 0.73 0.00 0.00 0.00 0.73 0.27 H 41 0.71 0.00 0.00 0.00 0.71 0.29 H 42 0.73 0.00 0.00 0.00 0.73 0.27 H 43 0.74 0.00 0.00 0.00 0.74 0.26 H 44 0.74 0.00 0.00 0.00 0.74 0.26 H 45 0.73 0.00 0.00 0.00 0.73 0.27 H 46 0.72 0.00 0.00 0.00 0.72 0.28 C 1 1.20 3.02 0.00 0.00 4.22 -0.22 C 2 1.17 2.82 0.00 0.00 3.99 0.01 C 3 1.19 2.95 0.00 0.00 4.14 -0.14 C 4 1.27 3.21 0.00 0.00 4.47 -0.47 C 5 1.20 3.02 0.00 0.00 4.22 -0.22 C 6 1.13 2.83 0.00 0.00 3.96 0.04 C 7 1.35 3.36 0.00 0.00 4.71 -0.71 C 8 1.34 3.37 0.00 0.00 4.71 -0.71 C 9 1.27 3.22 0.00 0.00 4.49 -0.49 C 10 1.14 3.14 0.00 0.00 4.28 -0.28 C 11 1.16 3.08 0.00 0.00 4.24 -0.24 C 12 1.17 3.09 0.00 0.00 4.26 -0.26 C 13 1.09 2.89 0.00 0.00 3.99 0.01 C 14 1.35 3.37 0.00 0.00 4.72 -0.72 C 15 1.16 3.09 0.00 0.00 4.25 -0.25 C 16 1.16 3.09 0.00 0.00 4.25 -0.25 C 17 1.20 3.02 0.00 0.00 4.22 -0.22 C 18 1.17 2.82 0.00 0.00 3.99 0.01 C 19 1.19 2.95 0.00 0.00 4.14 -0.14 C 20 1.27 3.21 0.00 0.00 4.47 -0.47 C 21 1.20 3.02 0.00 0.00 4.22 -0.22 C 22 1.13 2.83 0.00 0.00 3.96 0.04 C 23 1.35 3.36 0.00 0.00 4.71 -0.71 C 24 1.34 3.37 0.00 0.00 4.71 -0.71 C 25 1.27 3.22 0.00 0.00 4.49 -0.49 C 26 1.14 3.14 0.00 0.00 4.28 -0.28 C 27 1.16 3.08 0.00 0.00 4.24 -0.24 C 28 1.17 3.09 0.00 0.00 4.26 -0.26 C 29 1.09 2.89 0.00 0.00 3.99 0.01 C 30 1.35 3.37 0.00 0.00 4.72 -0.72 C 31 1.16 3.09 0.00 0.00 4.25 -0.25 C 32 1.16 3.09 0.00 0.00 4.25 -0.25 N 1 1.57 4.26 0.00 0.00 5.83 -0.83 N 2 1.57 4.26 0.00 0.00 5.83 -0.83 O 1 1.83 4.93 0.00 0.00 6.76 -0.76 O 2 1.90 5.03 0.00 0.00 6.94 -0.94 O 3 1.89 5.06 0.00 0.00 6.95 -0.95 O 4 1.83 4.93 0.00 0.00 6.76 -0.76 O 5 1.90 5.03 0.00 0.00 6.94 -0.94 O 6 1.89 5.06 0.00 0.00 6.95 -0.95 S 1 1.23 2.59 0.00 0.00 3.82 2.18 S 2 1.23 2.59 0.00 0.00 3.82 2.18 ============================================================== Bond Population Length (A) ============================================================ H 003 -- O 001 0.54 0.97537 H 026 -- O 004 0.54 0.97537 H 028 -- N 002 0.70 1.03087 H 005 -- N 001 0.70 1.03087 H 040 -- C 027 0.89 1.08902 H 017 -- C 011 0.89 1.08902 H 046 -- C 032 0.89 1.09010 H 023 -- C 016 0.89 1.09010 H 045 -- C 031 0.91 1.09167 H 022 -- C 015 0.91 1.09167 H 041 -- C 028 0.89 1.09183 H 018 -- C 012 0.89 1.09183 H 016 -- C 009 0.90 1.09387 H 039 -- C 025 0.90 1.09387 H 036 -- C 024 0.87 1.09440 H 013 -- C 008 0.87 1.09440 H 043 -- C 030 0.87 1.09480 H 020 -- C 014 0.87 1.09480 H 031 -- C 021 0.87 1.09609 H 008 -- C 005 0.87 1.09609 H 042 -- C 030 0.84 1.09679 H 019 -- C 014 0.84 1.09679 H 033 -- C 023 0.87 1.09687 H 010 -- C 007 0.87 1.09687 H 015 -- C 009 0.89 1.09709 H 038 -- C 025 0.89 1.09709 H 029 -- C 020 0.90 1.09935 H 006 -- C 004 0.90 1.09935 H 027 -- C 019 0.90 1.09935 H 004 -- C 003 0.90 1.09935 H 032 -- C 023 0.85 1.09942 H 009 -- C 007 0.85 1.09942 H 034 -- C 023 0.85 1.09942 H 011 -- C 007 0.85 1.09942 H 037 -- C 024 0.86 1.09971 H 014 -- C 008 0.86 1.09971 H 024 -- C 017 0.89 1.10011 H 001 -- C 001 0.89 1.10011 H 007 -- C 004 0.89 1.10024 H 030 -- C 020 0.89 1.10024 H 035 -- C 024 0.84 1.10123 H 012 -- C 008 0.84 1.10123 H 044 -- C 030 0.83 1.10159 H 021 -- C 014 0.83 1.10159 H 025 -- C 018 0.89 1.10613 H 002 -- C 002 0.89 1.10613 C 031 -- C 032 1.12 1.39120 C 015 -- C 016 1.12 1.39120 C 027 -- C 028 1.11 1.39378 C 011 -- C 012 1.11 1.39378 C 010 -- C 011 1.09 1.39606 C 026 -- C 027 1.09 1.39606 C 026 -- C 032 1.08 1.39796 C 010 -- C 016 1.08 1.39796 C 012 -- C 013 1.12 1.40408 C 028 -- C 029 1.12 1.40408 C 029 -- C 031 1.12 1.40482 C 013 -- C 015 1.12 1.40482 C 002 -- O 001 0.53 1.43551 C 018 -- O 004 0.53 1.43551 O 005 -- S 002 0.64 1.44172 O 002 -- S 001 0.64 1.44172 O 006 -- S 002 0.61 1.44731 O 003 -- S 001 0.61 1.44731 C 019 -- N 002 0.61 1.47194 C 003 -- N 001 0.61 1.47194 C 013 -- C 014 0.76 1.50172 C 029 -- C 030 0.76 1.50172 C 022 -- C 024 0.76 1.52302 C 006 -- C 008 0.76 1.52302 C 017 -- C 018 0.77 1.52391 C 001 -- C 002 0.77 1.52391 C 004 -- C 005 0.74 1.52727 C 020 -- C 021 0.74 1.52727 C 022 -- C 023 0.76 1.53305 C 006 -- C 007 0.76 1.53305 C 003 -- C 004 0.74 1.54298 C 019 -- C 020 0.74 1.54298 C 021 -- C 025 0.67 1.55138 C 005 -- C 009 0.67 1.55138 C 017 -- C 025 0.67 1.55587 C 001 -- C 009 0.67 1.55587 C 021 -- C 022 0.71 1.56544 C 005 -- C 006 0.71 1.56544 C 018 -- C 019 0.72 1.56776 C 002 -- C 003 0.72 1.56776 C 001 -- C 006 0.71 1.57427 C 017 -- C 022 0.71 1.57427 N 002 -- S 002 0.48 1.64100 N 001 -- S 001 0.48 1.64100 H 036 -- H 037 -0.11 1.76171 H 013 -- H 014 -0.11 1.76171 H 042 -- H 044 -0.10 1.76281 H 019 -- H 021 -0.10 1.76281 H 029 -- H 030 -0.13 1.76327 H 006 -- H 007 -0.13 1.76327 H 033 -- H 034 -0.12 1.76761 H 010 -- H 011 -0.12 1.76761 C 026 -- S 002 0.61 1.76858 C 010 -- S 001 0.61 1.76858 H 020 -- H 021 -0.11 1.77024 H 043 -- H 044 -0.11 1.77024 H 042 -- H 043 -0.10 1.77269 H 019 -- H 020 -0.10 1.77269 H 035 -- H 037 -0.11 1.77276 H 012 -- H 014 -0.11 1.77276 H 009 -- H 010 -0.11 1.77570 H 032 -- H 033 -0.11 1.77570 H 035 -- H 036 -0.11 1.77689 H 012 -- H 013 -0.11 1.77689 H 038 -- H 039 -0.12 1.77817 H 015 -- H 016 -0.12 1.77817 H 032 -- H 034 -0.11 1.77869 H 009 -- H 011 -0.11 1.77869 H 026 -- C 018 -0.18 1.95121 H 003 -- C 002 -0.18 1.95121 H 033 -- H 039 -0.05 2.04352 H 010 -- H 016 -0.05 2.04352 H 005 -- O 006 0.03 2.05610 H 028 -- O 003 0.03 2.05610 H 027 -- N 002 -0.12 2.06073 H 004 -- N 001 -0.12 2.06073 H 025 -- O 004 -0.13 2.06734 H 002 -- O 001 -0.13 2.06734 C 017 -- C 021 -0.36 2.12581 C 001 -- C 005 -0.36 2.12581 H 027 -- C 018 -0.13 2.12784 H 004 -- C 002 -0.13 2.12784 H 028 -- C 019 -0.13 2.12812 H 005 -- C 003 -0.13 2.12812 H 029 -- H 036 -0.04 2.12970 H 006 -- H 013 -0.04 2.12970 H 045 -- C 032 -0.15 2.14619 H 022 -- C 016 -0.15 2.14619 H 002 -- C 001 -0.15 2.14632 H 025 -- C 017 -0.15 2.14632 H 041 -- C 027 -0.15 2.14973 H 018 -- C 011 -0.15 2.14973 H 027 -- C 020 -0.13 2.15217 H 004 -- C 004 -0.13 2.15217 H 002 -- C 003 -0.18 2.15283 H 025 -- C 019 -0.18 2.15283 H 040 -- C 026 -0.15 2.15654 H 017 -- C 010 -0.15 2.15654 H 042 -- C 029 -0.12 2.15797 H 019 -- C 013 -0.12 2.15797 H 043 -- C 029 -0.12 2.15845 H 020 -- C 013 -0.12 2.15845 H 046 -- C 031 -0.13 2.16073 H 023 -- C 015 -0.13 2.16073 H 030 -- C 019 -0.13 2.16106 H 007 -- C 003 -0.13 2.16106 H 035 -- C 022 -0.13 2.16117 H 012 -- C 006 -0.13 2.16117 H 046 -- C 026 -0.15 2.16119 H 023 -- C 010 -0.15 2.16119 C 022 -- C 025 -0.34 2.16158 C 006 -- C 009 -0.34 2.16158 H 040 -- C 028 -0.14 2.16183 H 017 -- C 012 -0.14 2.16183 H 045 -- C 029 -0.14 2.16226 H 022 -- C 013 -0.14 2.16226 H 029 -- C 021 -0.13 2.16331 H 006 -- C 005 -0.13 2.16331 H 041 -- C 029 -0.14 2.16378 H 018 -- C 013 -0.14 2.16378 H 044 -- C 029 -0.12 2.16685 H 021 -- C 013 -0.12 2.16685 H 034 -- C 022 -0.12 2.16734 H 011 -- C 006 -0.12 2.16734 H 037 -- C 022 -0.12 2.16973 H 014 -- C 006 -0.12 2.16973 H 030 -- C 021 -0.13 2.17018 H 007 -- C 005 -0.13 2.17018 H 001 -- C 002 -0.14 2.17377 H 024 -- C 018 -0.14 2.17377 H 031 -- C 020 -0.13 2.18376 H 008 -- C 004 -0.13 2.18376 H 009 -- C 006 -0.12 2.18423 H 032 -- C 022 -0.12 2.18423 H 029 -- C 019 -0.13 2.18443 H 006 -- C 003 -0.13 2.18443 H 025 -- H 027 -0.07 2.18558 H 002 -- H 004 -0.07 2.18558 H 033 -- C 022 -0.11 2.20351 H 010 -- C 006 -0.11 2.20351 H 036 -- C 022 -0.11 2.20700 H 013 -- C 006 -0.11 2.20700 H 028 -- S 002 -0.13 2.21255 H 005 -- S 001 -0.13 2.21255 H 039 -- C 017 -0.11 2.21287 H 016 -- C 001 -0.11 2.21287 H 039 -- C 021 -0.11 2.21590 H 016 -- C 005 -0.11 2.21590 H 027 -- H 038 -0.04 2.22971 H 004 -- H 015 -0.04 2.22971 H 025 -- H 026 -0.03 2.27580 H 002 -- H 003 -0.03 2.27580 H 031 -- C 022 -0.11 2.28261 H 008 -- C 006 -0.11 2.28261 H 038 -- C 021 -0.10 2.28375 H 015 -- C 005 -0.10 2.28375 H 038 -- C 017 -0.10 2.28445 H 015 -- C 001 -0.10 2.28445 H 031 -- C 025 -0.10 2.28748 H 008 -- C 009 -0.10 2.28748 H 024 -- C 025 -0.10 2.29108 H 001 -- C 009 -0.10 2.29108 H 024 -- C 022 -0.12 2.29229 H 001 -- C 006 -0.12 2.29229 H 016 -- H 029 -0.04 2.29728 H 006 -- H 039 -0.04 2.29728 H 027 -- H 030 -0.07 2.30337 H 004 -- H 007 -0.07 2.30337 H 021 -- H 044 -0.04 2.31012 H 028 -- H 029 -0.01 2.33417 H 005 -- H 006 -0.01 2.33417 H 027 -- O 002 0.00 2.37196 H 004 -- O 005 0.00 2.37196 H 038 -- H 043 -0.02 2.38564 H 015 -- H 020 -0.02 2.38564 H 024 -- H 045 -0.02 2.38573 H 001 -- H 022 -0.02 2.38573 H 043 -- H 045 -0.01 2.39855 H 020 -- H 022 -0.01 2.39855 H 023 -- H 025 -0.03 2.40619 H 002 -- H 046 -0.03 2.40619 C 026 -- C 031 -0.20 2.40665 C 010 -- C 015 -0.20 2.40665 H 017 -- H 028 -0.03 2.40678 H 005 -- H 040 -0.03 2.40678 C 026 -- C 028 -0.19 2.41006 C 010 -- C 012 -0.19 2.41006 H 026 -- N 002 0.01 2.41014 H 003 -- N 001 0.01 2.41014 C 028 -- C 031 -0.19 2.41044 C 012 -- C 015 -0.19 2.41044 C 017 -- O 004 -0.13 2.42068 C 001 -- O 001 -0.13 2.42068 C 027 -- C 032 -0.19 2.42644 C 011 -- C 016 -0.19 2.42644 H 034 -- H 035 -0.02 2.42817 H 011 -- H 012 -0.02 2.42817 C 027 -- C 029 -0.17 2.43603 C 011 -- C 013 -0.17 2.43603 H 007 -- H 008 -0.04 2.43663 H 030 -- H 031 -0.04 2.43663 C 029 -- C 032 -0.17 2.43794 C 013 -- C 016 -0.17 2.43794 H 022 -- H 033 -0.02 2.44216 H 010 -- H 045 -0.02 2.44216 H 024 -- H 025 -0.04 2.44359 H 001 -- H 002 -0.04 2.44359 H 012 -- H 030 -0.02 2.44445 H 007 -- H 035 -0.02 2.44445 H 009 -- H 024 -0.02 2.44587 H 001 -- H 032 -0.02 2.44587 N 002 -- O 005 -0.18 2.45236 N 001 -- O 002 -0.18 2.45236 H 037 -- H 041 -0.02 2.46123 H 014 -- H 018 -0.02 2.46123 C 023 -- C 024 -0.19 2.47073 C 007 -- C 008 -0.19 2.47073 H 036 -- O 004 -0.01 2.47306 H 013 -- O 001 -0.01 2.47306 H 045 -- H 046 -0.04 2.47816 H 022 -- H 023 -0.04 2.47816 H 040 -- H 041 -0.05 2.48142 H 017 -- H 018 -0.05 2.48142 C 002 -- C 009 -0.14 2.48939 C 018 -- C 025 -0.14 2.48939 N 002 -- O 006 -0.17 2.49149 N 001 -- O 003 -0.17 2.49149 C 018 -- N 002 -0.15 2.49274 C 002 -- N 001 -0.15 2.49274 H 031 -- O 005 0.00 2.49807 H 008 -- O 002 0.00 2.49807 O 005 -- O 006 -0.14 2.50342 O 002 -- O 003 -0.14 2.50342 H 015 -- O 005 0.00 2.50715 H 038 -- O 002 0.00 2.50715 H 004 -- O 003 0.00 2.51077 H 027 -- O 006 0.00 2.51077 C 004 -- C 009 -0.15 2.51214 C 020 -- C 025 -0.15 2.51214 H 032 -- H 037 -0.01 2.51285 H 009 -- H 014 -0.01 2.51285 H 040 -- O 006 0.00 2.51802 H 017 -- O 003 0.00 2.51802 C 020 -- N 002 -0.15 2.51812 C 004 -- N 001 -0.15 2.51812 H 017 -- H 034 -0.02 2.52184 H 011 -- H 040 -0.02 2.52184 H 024 -- H 043 -0.02 2.52242 H 001 -- H 020 -0.02 2.52242 C 019 -- O 004 -0.12 2.52349 C 003 -- O 001 -0.12 2.52349 C 030 -- C 031 -0.19 2.52688 C 014 -- C 015 -0.19 2.52688 C 028 -- C 030 -0.18 2.53007 C 012 -- C 014 -0.18 2.53007 C 019 -- C 021 -0.13 2.53177 C 003 -- C 005 -0.13 2.53177 C 017 -- C 019 -0.15 2.53526 C 001 -- C 003 -0.15 2.53526 H 036 -- H 042 -0.02 2.53542 H 013 -- H 019 -0.02 2.53542 H 028 -- O 005 -0.02 2.53563 H 005 -- O 002 -0.02 2.53563 C 020 -- C 022 -0.14 2.53751 C 004 -- C 006 -0.14 2.53751 H 001 -- H 016 -0.04 2.55180 H 024 -- H 039 -0.04 2.55180 H 025 -- H 043 -0.01 2.55509 H 002 -- H 020 -0.01 2.55509 C 017 -- C 023 -0.14 2.55792 C 001 -- C 007 -0.14 2.55792 H 031 -- H 039 -0.03 2.56451 H 008 -- H 016 -0.03 2.56451 C 021 -- C 023 -0.14 2.56600 C 005 -- C 007 -0.14 2.56600 H 046 -- O 003 0.00 2.57842 H 023 -- O 006 0.00 2.57842 C 018 -- C 022 -0.12 2.59444 C 002 -- C 006 -0.12 2.59444 H 001 -- H 024 -0.02 2.59607 C 026 -- O 006 -0.19 2.60072 C 010 -- O 003 -0.19 2.60072 H 033 -- C 025 -0.04 2.60651 H 010 -- C 009 -0.04 2.60651 H 029 -- N 002 -0.04 2.60975 H 006 -- N 001 -0.04 2.60975 H 006 -- H 008 -0.01 2.61056 H 029 -- H 031 -0.01 2.61056 H 038 -- C 019 -0.04 2.61066 H 015 -- C 003 -0.04 2.61066 C 026 -- O 005 -0.19 2.61161 C 010 -- O 002 -0.19 2.61161 C 018 -- C 020 -0.14 2.61836 C 002 -- C 004 -0.14 2.61836 H 039 -- C 022 -0.03 2.61902 H 016 -- C 006 -0.03 2.61902 H 029 -- C 024 -0.04 2.62257 H 006 -- C 008 -0.04 2.62257 H 017 -- H 026 -0.01 2.62421 H 003 -- H 040 -0.01 2.62421 H 041 -- H 042 -0.01 2.62866 H 018 -- H 019 -0.01 2.62866 H 026 -- H 028 -0.01 2.63280 H 003 -- H 005 -0.01 2.63280 H 043 -- C 031 -0.06 2.64237 H 020 -- C 015 -0.06 2.64237 H 027 -- S 002 -0.06 2.64242 H 004 -- S 001 -0.06 2.64242 C 021 -- C 024 -0.13 2.65613 C 005 -- C 008 -0.13 2.65613 H 025 -- H 045 -0.02 2.65769 H 002 -- H 022 -0.02 2.65769 H 028 -- H 036 -0.01 2.65960 H 005 -- H 013 -0.01 2.65960 H 026 -- C 019 -0.03 2.66646 H 003 -- C 003 -0.03 2.66646 H 036 -- C 020 -0.04 2.66676 H 013 -- C 004 -0.04 2.66676 H 038 -- C 018 -0.04 2.66738 H 015 -- C 002 -0.04 2.66738 H 023 -- H 033 -0.01 2.67512 H 010 -- H 046 -0.01 2.67512 H 034 -- C 024 -0.05 2.67614 H 011 -- C 008 -0.05 2.67614 H 043 -- C 025 -0.03 2.68018 H 020 -- C 009 -0.03 2.68018 H 028 -- C 020 -0.04 2.68373 H 005 -- C 004 -0.04 2.68373 C 003 -- S 001 -0.14 2.68518 C 019 -- S 002 -0.14 2.68518 H 035 -- C 023 -0.05 2.69393 H 012 -- C 007 -0.05 2.69393 H 014 -- H 037 -0.01 2.69511 H 002 -- H 015 0.00 2.69525 H 025 -- H 038 0.00 2.69525 C 001 -- C 008 -0.12 2.69614 C 017 -- C 024 -0.12 2.69614 H 037 -- H 044 -0.01 2.69738 H 014 -- H 021 -0.01 2.69738 H 015 -- H 029 -0.01 2.70146 H 006 -- H 038 -0.01 2.70146 H 037 -- C 023 -0.04 2.70477 H 014 -- C 007 -0.04 2.70477 H 039 -- C 023 -0.03 2.70868 H 016 -- C 007 -0.03 2.70868 C 003 -- C 009 -0.08 2.71083 C 019 -- C 025 -0.08 2.71083 H 038 -- C 020 -0.04 2.71971 H 015 -- C 004 -0.04 2.71971 H 014 -- H 032 -0.01 2.72495 H 009 -- H 037 -0.01 2.72495 C 032 -- S 002 -0.16 2.72887 C 016 -- S 001 -0.16 2.72887 H 034 -- O 005 0.00 2.73028 H 011 -- O 002 0.00 2.73028 H 022 -- C 014 -0.05 2.73115 H 045 -- C 030 -0.05 2.73115 H 033 -- C 021 -0.03 2.73389 H 010 -- C 005 -0.03 2.73389 H 001 -- O 001 -0.01 2.73486 H 024 -- O 004 -0.01 2.73486 H 024 -- H 032 0.00 2.73489 H 001 -- H 009 0.00 2.73489 H 041 -- C 030 -0.05 2.74015 H 018 -- C 014 -0.05 2.74015 H 032 -- C 024 -0.04 2.74178 H 009 -- C 008 -0.04 2.74178 N 002 -- O 004 -0.04 2.74520 N 001 -- O 001 -0.04 2.74520 H 018 -- H 032 -0.01 2.74747 H 009 -- H 041 -0.01 2.74747 C 026 -- N 002 -0.19 2.75152 C 010 -- N 001 -0.19 2.75152 H 033 -- C 017 -0.03 2.75201 H 010 -- C 001 -0.03 2.75201 H 024 -- C 023 -0.04 2.75319 H 001 -- C 007 -0.04 2.75319 H 046 -- O 005 0.00 2.75388 H 023 -- O 002 0.00 2.75388 H 029 -- C 022 -0.05 2.75718 H 006 -- C 006 -0.05 2.75718 C 027 -- S 002 -0.15 2.75801 C 011 -- S 001 -0.15 2.75801 H 019 -- C 012 -0.05 2.76124 H 042 -- C 028 -0.05 2.76124 H 004 -- C 009 -0.03 2.77192 H 027 -- C 025 -0.03 2.77192 H 031 -- C 023 -0.04 2.77631 H 008 -- C 007 -0.04 2.77631 H 039 -- H 043 -0.01 2.77666 H 016 -- H 020 -0.01 2.77666 H 031 -- H 034 0.00 2.78199 H 008 -- H 011 0.00 2.78199 C 027 -- C 031 -0.13 2.78805 C 011 -- C 015 -0.13 2.78805 H 043 -- C 017 -0.03 2.79021 H 020 -- C 001 -0.03 2.79021 H 028 -- H 046 -0.01 2.79037 H 005 -- H 023 -0.01 2.79037 H 029 -- H 035 -0.01 2.79179 H 006 -- H 012 -0.01 2.79179 C 028 -- C 032 -0.13 2.79328 C 012 -- C 016 -0.13 2.79328 C 017 -- C 020 -0.06 2.79526 C 001 -- C 004 -0.06 2.79526 H 032 -- O 001 0.00 2.79720 H 009 -- O 004 0.00 2.79720 H 037 -- H 042 -0.01 2.80153 H 014 -- H 019 -0.01 2.80153 C 026 -- C 029 -0.13 2.80615 C 010 -- C 013 -0.13 2.80615 H 031 -- H 033 -0.01 2.80983 H 008 -- H 010 -0.01 2.80983 H 015 -- H 035 -0.01 2.81031 H 012 -- H 038 -0.01 2.81031 H 036 -- C 018 -0.02 2.81718 H 013 -- C 002 -0.02 2.81718 H 015 -- H 031 -0.01 2.81996 H 008 -- H 038 -0.01 2.81996 C 018 -- C 021 -0.05 2.82257 C 002 -- C 005 -0.05 2.82257 H 024 -- H 033 0.00 2.83123 H 001 -- H 010 0.00 2.83123 H 023 -- H 027 -0.01 2.85259 H 004 -- H 046 -0.01 2.85259 H 046 -- S 002 -0.04 2.85633 H 023 -- S 001 -0.04 2.85633 H 025 -- C 025 -0.02 2.85992 H 002 -- C 009 -0.02 2.85992 H 007 -- C 010 -0.02 2.86396 H 030 -- C 026 -0.02 2.86396 H 029 -- C 009 -0.03 2.86457 H 006 -- C 025 -0.03 2.86457 C 007 -- C 009 -0.06 2.87124 C 023 -- C 025 -0.06 2.87124 H 036 -- C 019 -0.02 2.89282 H 013 -- C 003 -0.02 2.89282 H 019 -- H 031 -0.01 2.89564 H 008 -- H 042 -0.01 2.89564 H 040 -- S 002 -0.04 2.90287 H 017 -- S 001 -0.04 2.90287 H 028 -- O 004 0.00 2.91116 H 005 -- O 001 0.00 2.91116 H 032 -- C 017 -0.03 2.91234 H 009 -- C 001 -0.03 2.91234 H 041 -- O 004 0.00 2.91237 H 018 -- O 001 0.00 2.91237 H 030 -- H 038 0.00 2.91628 H 007 -- H 015 0.00 2.91628 H 036 -- C 021 -0.02 2.93013 H 013 -- C 005 -0.02 2.93013 C 027 -- O 006 -0.03 2.93125 C 011 -- O 003 -0.03 2.93125 H 034 -- C 021 -0.03 2.93235 H 011 -- C 005 -0.03 2.93235 H 031 -- O 006 -0.01 2.93298 H 008 -- O 003 -0.01 2.93298 C 024 -- O 004 -0.04 2.93889 C 008 -- O 001 -0.04 2.93889 H 031 -- H 038 0.01 2.94739 H 008 -- H 015 0.01 2.94739 H 027 -- H 028 0.03 2.94799 H 004 -- H 005 0.03 2.94799 H 024 -- H 038 0.01 2.94924 H 001 -- H 015 0.01 2.94924 H 025 -- N 002 0.00 2.95546 H 002 -- N 001 0.00 2.95546 H 021 -- C 029 -0.01 2.95630 H 044 -- C 013 -0.01 2.95630 H 030 -- N 002 0.00 2.96142 H 007 -- N 001 0.00 2.96142 H 021 -- C 012 -0.02 2.96383 H 044 -- C 028 -0.02 2.96383 H 037 -- O 004 -0.01 2.96444 H 014 -- O 001 -0.01 2.96444 H 036 -- C 017 -0.02 2.97039 H 013 -- C 001 -0.02 2.97039 H 019 -- C 008 -0.02 2.97910 H 042 -- C 024 -0.02 2.97910 C 020 -- C 024 -0.06 2.98030 C 004 -- C 008 -0.06 2.98030 H 042 -- O 002 0.00 2.98046 H 019 -- O 005 0.00 2.98046 H 012 -- H 021 -0.01 2.98102 H 035 -- H 044 -0.01 2.98102 H 040 -- N 001 -0.01 2.98554 H 017 -- N 002 -0.01 2.98554 H 018 -- H 021 0.00 2.99146 H 041 -- H 044 0.00 2.99146 H 035 -- C 021 -0.02 2.99308 H 012 -- C 005 -0.02 2.99308 H 026 -- H 034 -0.01 2.99508 H 003 -- H 011 -0.01 2.99508 H 018 -- H 034 0.00 2.99552 H 011 -- H 041 0.00 2.99552 H 035 -- H 042 0.00 2.99946 H 012 -- H 019 0.00 2.99946 ============================================================ Hirshfeld Analysis ------------------ Species Ion Hirshfeld Charge (e) ====================================== H 1 0.03 H 2 0.02 H 3 0.14 H 4 0.03 H 5 0.10 H 6 0.03 H 7 0.03 H 8 0.02 H 9 0.03 H 10 0.03 H 11 0.02 H 12 0.03 H 13 0.02 H 14 0.03 H 15 0.03 H 16 0.03 H 17 0.04 H 18 0.05 H 19 0.04 H 20 0.04 H 21 0.04 H 22 0.05 H 23 0.04 H 24 0.03 H 25 0.02 H 26 0.14 H 27 0.03 H 28 0.10 H 29 0.03 H 30 0.03 H 31 0.02 H 32 0.03 H 33 0.03 H 34 0.02 H 35 0.03 H 36 0.02 H 37 0.03 H 38 0.03 H 39 0.03 H 40 0.04 H 41 0.05 H 42 0.04 H 43 0.04 H 44 0.04 H 45 0.05 H 46 0.04 C 1 -0.03 C 2 0.03 C 3 0.01 C 4 -0.07 C 5 -0.03 C 6 0.02 C 7 -0.12 C 8 -0.12 C 9 -0.07 C 10 -0.03 C 11 -0.03 C 12 -0.03 C 13 0.03 C 14 -0.11 C 15 -0.03 C 16 -0.04 C 17 -0.03 C 18 0.03 C 19 0.01 C 20 -0.07 C 21 -0.03 C 22 0.02 C 23 -0.12 C 24 -0.12 C 25 -0.07 C 26 -0.03 C 27 -0.03 C 28 -0.03 C 29 0.03 C 30 -0.11 C 31 -0.03 C 32 -0.04 N 1 -0.13 N 2 -0.13 O 1 -0.19 O 2 -0.22 O 3 -0.23 O 4 -0.19 O 5 -0.22 O 6 -0.23 S 1 0.47 S 2 0.47 ====================================== Writing model to tosylan-optAll_NMR.check Writing analysis data to tosylan-optAll_NMR.castep_bin Initialisation time = 26.43 s Calculation time = 4572.96 s Finalisation time = 6.20 s Total time = 4605.59 s Peak Memory Use = 211688 kB