GENERAL INFO
| Title: | /Ta Ta16O49-7H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115913 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H7O49Ta16 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -11 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.37 |
| System | 0.01 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.04 |
| Elapsed | 1.43 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.52 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -475.5894 | eV |
| Kinetic Energy | 547.9238 | eV |
| Coulomb (Steric+OrbInt) Energy | -22.3735 | eV |
| XC Energy | -569.6983 | eV |
| Solvation | -117.9709 | eV |
| Total Bonding Energy | -637.7082 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073339 |
| Orthogonalized Fragments: | 0.00058722647844 |
| SCF: | 0.00042997061955 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 27.66633461 | 159.90238941 | -34.71722806 | 165.95025199 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1104.89431741 | 225.26489724 | -399.63199668 | 224.98583378 | 217.12119689 | 879.90848363 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 6.208345 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 50.470 | 44.930 | 313.053 | 408.453 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 192.583 | 194.360 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 290.281 | 296.243 | |
| G (kJ.mol-1 // kcal.mol-1) | -61223.3 // -14632.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -3.074038 | 1.101629 | 0.957761 |
| O | 4.411621 | -6.065106 | -0.334251 |
| O | -7.969191 | 0.147354 | -0.634561 |
| O | 3.422036 | -2.846857 | 5.195223 |
| O | -0.674483 | -5.378306 | -0.076113 |
| O | 7.290897 | -5.515282 | 3.489436 |
| O | 1.440942 | -1.938379 | 3.604844 |
| O | 7.195940 | -6.342967 | -1.476372 |
| O | 5.985956 | -8.144731 | 4.058731 |
| O | 4.688487 | -5.442563 | 4.447372 |
| O | 6.158626 | -3.038584 | 4.036768 |
| O | -4.196797 | -1.074365 | -0.825304 |
| O | -8.114412 | -6.285272 | -0.221832 |
| O | 5.776969 | -3.752743 | -0.729073 |
| O | 6.422993 | -7.019735 | 1.323190 |
| O | -6.508333 | -2.092752 | 3.598721 |
| O | 6.670338 | -2.219512 | 1.479884 |
| O | -10.778058 | -0.963241 | -0.319171 |
| O | 7.844720 | -4.658306 | 0.895037 |
| O | -5.481939 | -4.795989 | -0.579331 |
| O | -7.538266 | -4.282821 | -2.365411 |
| O | 1.611599 | -6.213078 | 0.534104 |
| O | 3.085805 | -3.571227 | 0.372829 |
| O | -6.545708 | -2.326924 | -0.592111 |
| O | 9.047681 | -3.127788 | 3.151709 |
| O | 3.842322 | -6.914857 | 2.317920 |
| O | 4.617240 | 1.478776 | -1.657913 |
| O | -4.576512 | -2.727816 | 1.256063 |
| O | -5.696918 | -0.352604 | 1.162564 |
| O | 1.830575 | 0.581011 | -1.436261 |
| O | -2.786287 | -3.624023 | -0.885981 |
| O | 2.557862 | -4.365419 | 2.765018 |
| O | -9.175598 | -3.501755 | -0.259483 |
| O | -2.458988 | -4.302123 | 1.983473 |
| O | -5.070788 | -3.079264 | -2.824305 |
| O | -6.297978 | -0.647088 | -2.806936 |
| O | -8.389348 | -1.490783 | 1.460524 |
| O | 2.013696 | -0.895033 | 0.805711 |
| O | -3.410388 | -0.836327 | 3.052859 |
| O | 0.247124 | -3.068999 | 1.217577 |
| O | 4.580334 | -1.060321 | -0.285474 |
| O | -7.115673 | -4.039281 | 1.515603 |
| O | -5.540035 | 1.663915 | -1.187888 |
| O | -8.797180 | -1.795123 | -2.405544 |
| O | -7.339143 | -2.629524 | -4.849173 |
| O | 3.322970 | 1.767111 | 0.891576 |
| O | 3.944884 | -2.146423 | 2.385311 |
| O | -1.895763 | -1.616132 | 0.693269 |
| O | 5.169150 | -4.492152 | 1.848326 |
| Ta | 3.227090 | -5.575728 | 1.087403 |
| Ta | 4.353166 | -3.646168 | 3.850673 |
| Ta | 1.989362 | -2.662939 | 1.885065 |
| Ta | -3.694820 | -0.549524 | 1.117147 |
| Ta | -6.647649 | -2.195636 | 1.820792 |
| Ta | -6.087530 | -0.029030 | -0.995040 |
| Ta | 5.024955 | -2.655412 | 0.632071 |
| Ta | 5.689980 | -6.637872 | 3.131337 |
| Ta | -4.668184 | -3.135992 | -1.003228 |
| Ta | -7.536058 | -4.596152 | -0.395768 |
| Ta | 3.347175 | 0.543810 | -0.432674 |
| Ta | -9.085847 | -1.534591 | -0.452251 |
| Ta | 6.387341 | -5.607526 | -0.052819 |
| Ta | -1.495621 | -3.790602 | 0.566052 |
| Ta | -7.098068 | -2.497784 | -3.078647 |
| Ta | 7.454678 | -3.755706 | 2.614892 |
| H | 2.099760 | -2.154083 | 4.341676 |
| H | -2.981961 | -0.076575 | 3.491471 |
| H | 0.290745 | -5.727440 | 0.173316 |
| H | 1.266600 | -0.830070 | 0.173479 |
| H | 4.551394 | 1.188855 | -2.587496 |
| H | -1.170751 | -1.250726 | 1.238478 |
| H | -4.002830 | -3.390686 | 1.737540 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 72 |
| 3,-1 | 104 |
| 3,+1 | 42 |
| 3,+3 | 9 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -3.074038 | 1.101629 | 0.957761 | 0.3192009E+03 |
| 2 | 4.411621 | -6.065106 | -0.334251 | 0.3188992E+03 |
| 3 | -7.969191 | 0.147354 | -0.634561 | 0.3188857E+03 |
| 4 | 3.422036 | -2.846857 | 5.195223 | 0.3190753E+03 |
| 5 | -0.674483 | -5.378306 | -0.076113 | 0.3186738E+03 |
| 6 | 7.290897 | -5.515282 | 3.489436 | 0.3188725E+03 |
| 7 | 1.440942 | -1.938379 | 3.604844 | 0.3187175E+03 |
| 8 | 7.195940 | -6.342967 | -1.476372 | 0.3191062E+03 |
| 9 | 5.985956 | -8.144731 | 4.058731 | 0.3191060E+03 |
| 10 | 4.688487 | -5.442563 | 4.447372 | 0.3188930E+03 |
| 11 | 6.158626 | -3.038584 | 4.036768 | 0.3188997E+03 |
| 12 | -4.196797 | -1.074365 | -0.825304 | 0.3188113E+03 |
| 13 | -8.114412 | -6.285272 | -0.221832 | 0.3191101E+03 |
| 14 | 5.776969 | -3.752743 | -0.729073 | 0.3189215E+03 |
| 15 | 6.422993 | -7.019735 | 1.323190 | 0.3188732E+03 |
| 16 | -6.508333 | -2.092752 | 3.598721 | 0.3191389E+03 |
| 17 | 6.670338 | -2.219512 | 1.479884 | 0.3189204E+03 |
| 18 | -10.778058 | -0.963241 | -0.319171 | 0.3191142E+03 |
| 19 | 7.844720 | -4.658306 | 0.895037 | 0.3188721E+03 |
| 20 | -5.481939 | -4.795989 | -0.579331 | 0.3189358E+03 |
| 21 | -7.538266 | -4.282821 | -2.365411 | 0.3188712E+03 |
| 22 | 1.611599 | -6.213078 | 0.534104 | 0.3190000E+03 |
| 23 | 3.085805 | -3.571227 | 0.372829 | 0.3188339E+03 |
| 24 | -6.545708 | -2.326924 | -0.592111 | 0.3188219E+03 |
| 25 | 9.047681 | -3.127788 | 3.151709 | 0.3191070E+03 |
| 26 | 3.842322 | -6.914857 | 2.317920 | 0.3188932E+03 |
| 27 | 4.617240 | 1.478776 | -1.657913 | 0.3186522E+03 |
| 28 | -4.576512 | -2.727816 | 1.256063 | 0.3185191E+03 |
| 29 | -5.696918 | -0.352604 | 1.162564 | 0.3188070E+03 |
| 30 | 1.830575 | 0.581011 | -1.436261 | 0.3190745E+03 |
| 31 | -2.786287 | -3.624023 | -0.885981 | 0.3188540E+03 |
| 32 | 2.557862 | -4.365419 | 2.765018 | 0.3188584E+03 |
| 33 | -9.175598 | -3.501755 | -0.259483 | 0.3188738E+03 |
| 34 | -2.458988 | -4.302123 | 1.983473 | 0.3191518E+03 |
| 35 | -5.070788 | -3.079264 | -2.824305 | 0.3189668E+03 |
| 36 | -6.297978 | -0.647088 | -2.806936 | 0.3188866E+03 |
| 37 | -8.389348 | -1.490783 | 1.460524 | 0.3188897E+03 |
| 38 | 2.013696 | -0.895033 | 0.805711 | 0.3186435E+03 |
| 39 | -3.410388 | -0.836327 | 3.052859 | 0.3187181E+03 |
| 40 | 0.247124 | -3.068999 | 1.217577 | 0.3188258E+03 |
| 41 | 4.580334 | -1.060321 | -0.285474 | 0.3188355E+03 |
| 42 | -7.115673 | -4.039281 | 1.515603 | 0.3188839E+03 |
| 43 | -5.540035 | 1.663915 | -1.187888 | 0.3191375E+03 |
| 44 | -8.797180 | -1.795123 | -2.405544 | 0.3188725E+03 |
| 45 | -7.339143 | -2.629524 | -4.849173 | 0.3191158E+03 |
| 46 | 3.322970 | 1.767111 | 0.891576 | 0.3190972E+03 |
| 47 | 3.944884 | -2.146423 | 2.385311 | 0.3188300E+03 |
| 48 | -1.895763 | -1.616132 | 0.693269 | 0.3185977E+03 |
| 49 | 5.169150 | -4.492152 | 1.848326 | 0.3187948E+03 |
| 50 | 3.227090 | -5.575728 | 1.087403 | 0.3882647E+07 |
| 51 | 4.353166 | -3.646168 | 3.850673 | 0.3882646E+07 |
| 52 | 1.989362 | -2.662939 | 1.885065 | 0.3882646E+07 |
| 53 | -3.694820 | -0.549524 | 1.117147 | 0.3882647E+07 |
| 54 | -6.647649 | -2.195636 | 1.820792 | 0.3882647E+07 |
| 55 | -6.087530 | -0.029030 | -0.995040 | 0.3882647E+07 |
| 56 | 5.024955 | -2.655412 | 0.632071 | 0.3882646E+07 |
| 57 | 5.689980 | -6.637872 | 3.131337 | 0.3882647E+07 |
| 58 | -4.668184 | -3.135992 | -1.003228 | 0.3882647E+07 |
| 59 | -7.536058 | -4.596152 | -0.395768 | 0.3882647E+07 |
| 60 | 3.347175 | 0.543810 | -0.432674 | 0.3882647E+07 |
| 61 | -9.085847 | -1.534591 | -0.452251 | 0.3882647E+07 |
| 62 | 6.387341 | -5.607526 | -0.052819 | 0.3882647E+07 |
| 63 | -1.495621 | -3.790602 | 0.566052 | 0.3882647E+07 |
| 64 | -7.098068 | -2.497784 | -3.078647 | 0.3882647E+07 |
| 65 | 7.454678 | -3.755706 | 2.614892 | 0.3882647E+07 |
| 66 | 2.099760 | -2.154083 | 4.341676 | 0.4245211E+00 |
| 67 | -2.981961 | -0.076575 | 3.491471 | 0.4709184E+00 |
| 68 | 0.290745 | -5.727440 | 0.173316 | 0.3835208E+00 |
| 69 | 1.266600 | -0.830070 | 0.173479 | 0.4641255E+00 |
| 70 | 4.551394 | 1.188855 | -2.587496 | 0.4740643E+00 |
| 71 | -1.170751 | -1.250726 | 1.238478 | 0.4701829E+00 |
| 72 | -4.002830 | -3.390686 | 1.737540 | 0.4360865E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 73 | -8.920154 | -1.676251 | -1.484014 | 0.1250257E+00 | 0.5090118E+00 | 0.8448690E+00 | 0.4232051E+01 | 0.1148773E-01 | 0.1745922E+00 | -0.2219313E+00 | -0.4733919E-01 |
| 74 | -8.484830 | -0.654154 | -0.550199 | 0.1146281E+00 | 0.4646126E+00 | 0.6961514E+00 | 0.4011816E+01 | 0.3619138E-01 | 0.1550996E+00 | -0.1940461E+00 | -0.3894645E-01 |
| 75 | -8.706307 | -1.517421 | 0.552927 | 0.1117807E+00 | 0.4551523E+00 | 0.6629008E+00 | 0.3927062E+01 | 0.3717690E-01 | 0.1503342E+00 | -0.1868803E+00 | -0.3654611E-01 |
| 76 | -6.325609 | -1.221622 | -0.788411 | 0.5080793E-01 | 0.2075867E+00 | 0.1079235E+00 | 0.2313659E+01 | 0.5793174E-02 | 0.5460967E-01 | -0.5732265E-01 | -0.2712979E-02 |
| 77 | -5.878490 | -0.201461 | 0.125120 | 0.7296618E-01 | 0.2926416E+00 | 0.2475418E+00 | 0.3000174E+01 | 0.1245576E-01 | 0.8535592E-01 | -0.9755144E-01 | -0.1219552E-01 |
| 78 | -5.793318 | 0.880874 | -1.098785 | 0.2124521E+00 | 0.8147926E+00 | 0.2468412E+01 | 0.6397363E+01 | 0.6327833E-02 | 0.3529873E+00 | -0.5022764E+00 | -0.1492891E+00 |
| 79 | -4.424944 | -2.054691 | -0.898717 | 0.9254028E-01 | 0.3704410E+00 | 0.4236015E+00 | 0.3521914E+01 | 0.2655123E-01 | 0.1161011E+00 | -0.1395919E+00 | -0.2349081E-01 |
| 81 | -4.133464 | -1.688943 | 1.201300 | 0.5346963E-01 | 0.2191581E+00 | 0.1286119E+00 | 0.2386168E+01 | 0.5027696E-01 | 0.5831585E-01 | -0.6184217E-01 | -0.3526324E-02 |
| 83 | -3.455428 | -3.677468 | 1.776137 | 0.3638897E-01 | 0.1081865E+00 | 0.5044658E-01 | 0.2545208E+01 | 0.7957168E-01 | 0.2950429E-01 | -0.3196196E-01 | -0.2457671E-02 |
| 87 | -1.035009 | -4.629812 | 0.237527 | 0.1578117E+00 | 0.6333824E+00 | 0.1399041E+01 | 0.5013940E+01 | 0.8226466E-01 | 0.2378863E+00 | -0.3174270E+00 | -0.7954068E-01 |
| 88 | -0.572946 | -3.405533 | 0.908767 | 0.1211027E+00 | 0.5118724E+00 | 0.8363789E+00 | 0.3990625E+01 | 0.4630155E-01 | 0.1704242E+00 | -0.2128802E+00 | -0.4245608E-01 |
| 89 | 0.685746 | -5.873136 | 0.281443 | 0.8372500E-01 | 0.1193359E+00 | 0.3031627E+00 | 0.9252672E+01 | 0.3181896E-02 | 0.6589666E-01 | -0.1019593E+00 | -0.3606268E-01 |
| 90 | 2.530731 | 0.562817 | -0.969450 | 0.1985030E+00 | 0.7356337E+00 | 0.2077723E+01 | 0.6327471E+01 | 0.7551009E-02 | 0.3165515E+00 | -0.4491945E+00 | -0.1326431E+00 |
| 91 | 3.155911 | -4.524151 | 0.720115 | 0.9000652E-01 | 0.3584495E+00 | 0.3970586E+00 | 0.3475162E+01 | 0.1137804E-01 | 0.1116445E+00 | -0.1336766E+00 | -0.2203213E-01 |
| 93 | 3.419394 | -4.013027 | 3.279103 | 0.7243523E-01 | 0.2933146E+00 | 0.2457216E+00 | 0.2957076E+01 | 0.7806950E-02 | 0.8502550E-01 | -0.9672235E-01 | -0.1169685E-01 |
| 96 | 4.008635 | 1.020259 | -1.099360 | 0.1239085E+00 | 0.4956316E+00 | 0.8336512E+00 | 0.4281762E+01 | 0.8760428E-01 | 0.1710293E+00 | -0.2181507E+00 | -0.4712140E-01 |
| 99 | 4.011073 | -3.135641 | 0.503684 | 0.8432923E-01 | 0.3366613E+00 | 0.3420914E+00 | 0.3319328E+01 | 0.6056658E-02 | 0.1026723E+00 | -0.1211792E+00 | -0.1850695E-01 |
| 100 | 4.133741 | -2.867938 | 3.078187 | 0.8897848E-01 | 0.3583031E+00 | 0.3888923E+00 | 0.3410653E+01 | 0.3541950E-02 | 0.1106358E+00 | -0.1316959E+00 | -0.2106005E-01 |
| 103 | 4.778110 | -4.085668 | 2.811856 | 0.5803145E-01 | 0.2354702E+00 | 0.1450687E+00 | 0.2545557E+01 | 0.8496545E-03 | 0.6422016E-01 | -0.6957276E-01 | -0.5352605E-02 |
| 104 | 7.648748 | -4.236311 | 1.702093 | 0.1290230E+00 | 0.5195720E+00 | 0.8946062E+00 | 0.4369310E+01 | 0.1944771E-02 | 0.1811858E+00 | -0.2324786E+00 | -0.5129281E-01 |
| 105 | 8.310779 | -3.418646 | 2.903319 | 0.2101652E+00 | 0.7884309E+00 | 0.2371837E+01 | 0.6493080E+01 | 0.4961314E-03 | 0.3447112E+00 | -0.4923147E+00 | -0.1476035E+00 |
| 106 | -7.847067 | -5.503638 | -0.302321 | 0.2104898E+00 | 0.7923065E+00 | 0.2385257E+01 | 0.6477960E+01 | 0.9045898E-03 | 0.3459065E+00 | -0.4937364E+00 | -0.1478299E+00 |
| 108 | -7.025496 | -3.426264 | -0.500768 | 0.4008741E-01 | 0.1602509E+00 | 0.5876297E-01 | 0.2019107E+01 | 0.1948816E-01 | 0.4019031E-01 | -0.4031789E-01 | -0.1275818E-03 |
| 109 | -6.453593 | -4.692160 | -0.494440 | 0.1019435E+00 | 0.4175169E+00 | 0.5417016E+00 | 0.3671737E+01 | 0.2772267E-01 | 0.1334617E+00 | -0.1625441E+00 | -0.2908243E-01 |
| 110 | -7.309749 | -4.289259 | 0.608183 | 0.1126059E+00 | 0.4561930E+00 | 0.6682774E+00 | 0.3966428E+01 | 0.2116111E-01 | 0.1514262E+00 | -0.1888042E+00 | -0.3737795E-01 |
| 112 | -4.752109 | -0.453598 | 1.140065 | 0.1223140E+00 | 0.4675807E+00 | 0.7574238E+00 | 0.4441713E+01 | 0.1554243E-01 | 0.1644659E+00 | -0.2120367E+00 | -0.4757075E-01 |
| 113 | -5.102249 | -0.575723 | -0.898771 | 0.8261854E-01 | 0.3305794E+00 | 0.3267067E+00 | 0.3266880E+01 | 0.1750136E-01 | 0.1000950E+00 | -0.1175452E+00 | -0.1745019E-01 |
| 120 | 0.073687 | -5.648369 | 0.117636 | 0.2591473E+00 | -0.1104264E+01 | 0.3524109E+01 | -0.6573316E+01 | 0.9956768E-03 | 0.1184009E+00 | -0.5128678E+00 | -0.3944669E+00 |
| 121 | 1.993129 | -1.740104 | 1.306007 | 0.1036823E+00 | 0.4167296E+00 | 0.5729483E+00 | 0.3783844E+01 | 0.1216455E+00 | 0.1351566E+00 | -0.1661308E+00 | -0.3097419E-01 |
| 122 | 2.667615 | -0.206537 | 0.209565 | 0.5422888E-01 | 0.2285821E+00 | 0.1395249E+00 | 0.2342189E+01 | 0.3569515E-01 | 0.6040462E-01 | -0.6366372E-01 | -0.3259097E-02 |
| 123 | 2.550189 | -2.399895 | 4.592507 | 0.4521691E-01 | 0.1203464E+00 | 0.7737019E-01 | 0.3286106E+01 | 0.5657140E-01 | 0.3653569E-01 | -0.4298479E-01 | -0.6449092E-02 |
| 125 | 4.564759 | 1.254055 | -2.371744 | 0.3382660E+00 | -0.1670338E+01 | 0.6224731E+01 | -0.6774948E+01 | 0.1643545E-02 | 0.1931292E+00 | -0.8038429E+00 | -0.6107137E+00 |
| 126 | 5.342670 | -5.843233 | -0.190244 | 0.1089334E+00 | 0.4427436E+00 | 0.6234201E+00 | 0.3867195E+01 | 0.2876973E-01 | 0.1451313E+00 | -0.1795766E+00 | -0.3444536E-01 |
| 127 | 5.424576 | -5.532983 | 2.471204 | 0.3395727E-01 | 0.1338697E+00 | 0.3861302E-01 | 0.1832956E+01 | 0.8505965E-02 | 0.3253568E-01 | -0.3160392E-01 | 0.9317585E-03 |
| 131 | 6.278256 | -4.134691 | 2.221245 | 0.3719247E-01 | 0.1455909E+00 | 0.4744591E-01 | 0.1961420E+01 | 0.1052250E-01 | 0.3616368E-01 | -0.3592965E-01 | 0.2340356E-03 |
| 133 | 6.761549 | -3.384240 | 3.358647 | 0.1073570E+00 | 0.4367036E+00 | 0.6022544E+00 | 0.3826578E+01 | 0.2869715E-01 | 0.1424123E+00 | -0.1756487E+00 | -0.3323638E-01 |
| 134 | 7.033721 | -2.952253 | 2.014447 | 0.1038582E+00 | 0.4252506E+00 | 0.5645147E+00 | 0.3718515E+01 | 0.2897579E-01 | 0.1367626E+00 | -0.1672126E+00 | -0.3044997E-01 |
| 135 | -9.995832 | -1.227518 | -0.380783 | 0.2123378E+00 | 0.7814568E+00 | 0.2386735E+01 | 0.6664285E+01 | 0.7620008E-03 | 0.3472366E+00 | -0.4991090E+00 | -0.1518724E+00 |
| 138 | -3.667949 | -3.392528 | -0.929770 | 0.1371718E+00 | 0.5828787E+00 | 0.1082104E+01 | 0.4313301E+01 | 0.5751280E-02 | 0.2019019E+00 | -0.2580841E+00 | -0.5618224E-01 |
| 139 | 2.357726 | -5.908787 | 0.790497 | 0.1922248E+00 | 0.7696293E+00 | 0.2075487E+01 | 0.5732544E+01 | 0.1279324E-01 | 0.3121021E+00 | -0.4317970E+00 | -0.1196948E+00 |
| 140 | 4.454599 | -2.396725 | 1.550757 | 0.9301924E-01 | 0.3715991E+00 | 0.4291730E+00 | 0.3541277E+01 | 0.9150121E-02 | 0.1167638E+00 | -0.1406279E+00 | -0.2386404E-01 |
| 144 | 5.162191 | -5.997785 | 3.817476 | 0.1108586E+00 | 0.4499596E+00 | 0.6464327E+00 | 0.3917916E+01 | 0.2956087E-01 | 0.1484476E+00 | -0.1844053E+00 | -0.3595769E-01 |
| 147 | -7.089380 | 0.052475 | -0.800063 | 0.1487038E+00 | 0.5982140E+00 | 0.1215228E+01 | 0.4807951E+01 | 0.2858339E-01 | 0.2195433E+00 | -0.2895331E+00 | -0.6998982E-01 |
| 148 | -6.141731 | -1.242124 | 1.470495 | 0.8005764E-01 | 0.3229293E+00 | 0.3097087E+00 | 0.3173294E+01 | 0.3139199E-01 | 0.9651945E-01 | -0.1123066E+00 | -0.1578713E-01 |
| 150 | -6.201320 | -0.369149 | -1.954750 | 0.1484514E+00 | 0.5905329E+00 | 0.1198934E+01 | 0.4856717E+01 | 0.2871527E-01 | 0.2179243E+00 | -0.2882154E+00 | -0.7029107E-01 |
| 152 | -2.184212 | -3.697566 | -0.202174 | 0.1372146E+00 | 0.5656706E+00 | 0.1057197E+01 | 0.4446827E+01 | 0.1605320E-01 | 0.1990884E+00 | -0.2567591E+00 | -0.5767075E-01 |
| 153 | 4.232944 | -5.015529 | 1.481146 | 0.5410370E-01 | 0.2188248E+00 | 0.1230437E+00 | 0.2437220E+01 | 0.1048929E-02 | 0.5869266E-01 | -0.6267910E-01 | -0.3986446E-02 |
| 154 | 3.851059 | -3.216431 | 4.568175 | 0.1966130E+00 | 0.7598913E+00 | 0.2105581E+01 | 0.6028586E+01 | 0.1334670E-01 | 0.3175265E+00 | -0.4450801E+00 | -0.1275536E+00 |
| 155 | 5.316472 | -3.326349 | 3.939748 | 0.1533246E+00 | 0.6090669E+00 | 0.1281290E+01 | 0.4969368E+01 | 0.2747738E-01 | 0.2276227E+00 | -0.3029787E+00 | -0.7535599E-01 |
| 156 | 5.900660 | -2.432459 | 1.091075 | 0.1588546E+00 | 0.6272241E+00 | 0.1377396E+01 | 0.5119057E+01 | 0.3200579E-01 | 0.2383205E+00 | -0.3198351E+00 | -0.8151451E-01 |
| 158 | -1.704270 | -2.659020 | 0.642718 | 0.7220784E-01 | 0.2960257E+00 | 0.2601777E+00 | 0.2914681E+01 | 0.1043565E+00 | 0.8528846E-01 | -0.9657050E-01 | -0.1128204E-01 |
| 159 | 2.567682 | -3.141077 | 1.092383 | 0.1052817E+00 | 0.4065365E+00 | 0.5436406E+00 | 0.3978951E+01 | 0.1083421E-01 | 0.1351556E+00 | -0.1686771E+00 | -0.3352149E-01 |
| 161 | 5.098451 | -3.611735 | 1.265537 | 0.7575432E-01 | 0.3049503E+00 | 0.2671220E+00 | 0.3064760E+01 | 0.1509298E-02 | 0.8976669E-01 | -0.1032958E+00 | -0.1352912E-01 |
| 162 | 6.399705 | -6.348798 | 0.684529 | 0.1319137E+00 | 0.5306444E+00 | 0.9387449E+00 | 0.4439078E+01 | 0.9000674E-03 | 0.1865895E+00 | -0.2405180E+00 | -0.5392845E-01 |
| 164 | 6.532572 | -6.033741 | 3.313870 | 0.1266596E+00 | 0.5124017E+00 | 0.8631068E+00 | 0.4296016E+01 | 0.6380629E-02 | 0.1771205E+00 | -0.2261406E+00 | -0.4902010E-01 |
| 167 | 6.063260 | -4.628215 | -0.400269 | 0.1034761E+00 | 0.4231404E+00 | 0.5592218E+00 | 0.3714175E+01 | 0.3120063E-01 | 0.1360075E+00 | -0.1662298E+00 | -0.3022236E-01 |
| 168 | -7.995227 | -2.124656 | -2.709706 | 0.1363803E+00 | 0.5475506E+00 | 0.1009563E+01 | 0.4547524E+01 | 0.3921858E-02 | 0.1950084E+00 | -0.2531292E+00 | -0.5812076E-01 |
| 173 | -6.806044 | -2.414170 | -1.802702 | 0.3503300E-01 | 0.1346245E+00 | 0.3979273E-01 | 0.1919926E+01 | 0.1523210E-01 | 0.3320696E-01 | -0.3275780E-01 | 0.4491608E-03 |
| 174 | -7.782365 | -1.943209 | -0.526052 | 0.2651374E-01 | 0.1012943E+00 | 0.2022397E-01 | 0.1603787E+01 | 0.3463683E-01 | 0.2365131E-01 | -0.2197905E-01 | 0.1672256E-02 |
| 176 | -7.572495 | -1.820549 | 1.616306 | 0.1527918E+00 | 0.6135881E+00 | 0.1287801E+01 | 0.4904216E+01 | 0.3217089E-01 | 0.2276467E+00 | -0.3018964E+00 | -0.7424967E-01 |
| 177 | -5.569183 | -2.487117 | 1.546490 | 0.7171532E-01 | 0.3042878E+00 | 0.2639869E+00 | 0.2803379E+01 | 0.5621866E-01 | 0.8625771E-01 | -0.9644348E-01 | -0.1018577E-01 |
| 178 | -6.592998 | -2.263184 | 0.571100 | 0.4626143E-01 | 0.1857852E+00 | 0.8532532E-01 | 0.2211229E+01 | 0.2756212E-01 | 0.4808144E-01 | -0.4971657E-01 | -0.1635135E-02 |
| 179 | -6.573116 | -2.140696 | 2.776863 | 0.2144465E+00 | 0.8152515E+00 | 0.2503217E+01 | 0.6494111E+01 | 0.5662297E-02 | 0.3564725E+00 | -0.5091321E+00 | -0.1526596E+00 |
| 180 | -6.674674 | -1.523639 | -2.921054 | 0.1128019E+00 | 0.4563421E+00 | 0.6678420E+00 | 0.3976642E+01 | 0.2679809E-01 | 0.1516699E+00 | -0.1892543E+00 | -0.3758438E-01 |
| 181 | 2.294761 | -3.562672 | 2.347062 | 0.1277302E+00 | 0.4838923E+00 | 0.8291008E+00 | 0.4613394E+01 | 0.2067249E-01 | 0.1736648E+00 | -0.2263565E+00 | -0.5269171E-01 |
| 182 | 3.866285 | -5.829126 | 0.335210 | 0.1532521E+00 | 0.6091858E+00 | 0.1282591E+01 | 0.4964485E+01 | 0.3060940E-01 | 0.2275432E+00 | -0.3027900E+00 | -0.7524676E-01 |
| 183 | 5.761274 | -5.033041 | 0.926414 | 0.3721243E-01 | 0.1463218E+00 | 0.4790688E-01 | 0.1953369E+01 | 0.9906916E-02 | 0.3629615E-01 | -0.3601185E-01 | 0.2842996E-03 |
| 184 | 4.716032 | -6.773218 | 2.696165 | 0.1115548E+00 | 0.4533498E+00 | 0.6576347E+00 | 0.3929408E+01 | 0.2780329E-01 | 0.1497831E+00 | -0.1862288E+00 | -0.3644569E-01 |
| 185 | 7.356248 | -4.689966 | 3.073684 | 0.1320264E+00 | 0.5310366E+00 | 0.9401947E+00 | 0.4442117E+01 | 0.8285283E-03 | 0.1867947E+00 | -0.2408303E+00 | -0.5403557E-01 |
| 189 | -4.607389 | -2.938324 | 0.168705 | 0.6036519E-01 | 0.2441605E+00 | 0.1674521E+00 | 0.2621694E+01 | 0.6379053E-01 | 0.6736485E-01 | -0.7368956E-01 | -0.6324715E-02 |
| 190 | -4.131967 | -3.244137 | 1.631292 | 0.3130000E+00 | -0.1588533E+01 | 0.5528385E+01 | -0.6259276E+01 | 0.1669497E-02 | 0.1495390E+00 | -0.6962113E+00 | -0.5466724E+00 |
| 191 | -2.750895 | -1.106585 | 0.908640 | 0.8824294E-01 | 0.3552140E+00 | 0.4034050E+00 | 0.3393046E+01 | 0.8516179E-01 | 0.1094214E+00 | -0.1300393E+00 | -0.2061789E-01 |
| 192 | 3.018143 | -2.389641 | 2.143879 | 0.1033196E+00 | 0.4061368E+00 | 0.5340612E+00 | 0.3859921E+01 | 0.2349637E-02 | 0.1330085E+00 | -0.1644827E+00 | -0.3147426E-01 |
| 193 | 5.424313 | -3.249731 | -0.086212 | 0.1580296E+00 | 0.6301103E+00 | 0.1370473E+01 | 0.5051579E+01 | 0.3227634E-01 | 0.2376455E+00 | -0.3177635E+00 | -0.8011796E-01 |
| 194 | -3.360656 | 0.339337 | 1.031445 | 0.2230715E+00 | 0.8581825E+00 | 0.2757481E+01 | 0.6588303E+01 | 0.5808940E-02 | 0.3786123E+00 | -0.5426790E+00 | -0.1640667E+00 |
| 195 | 1.719509 | -2.287398 | 2.808333 | 0.1440942E+00 | 0.5605620E+00 | 0.1125916E+01 | 0.4868558E+01 | 0.1078403E+00 | 0.2071407E+00 | -0.2741409E+00 | -0.6700020E-01 |
| 196 | 1.953184 | -2.105605 | 4.176031 | 0.3028287E+00 | -0.1483601E+01 | 0.4973828E+01 | -0.6342948E+01 | 0.2969072E-02 | 0.1448333E+00 | -0.6605669E+00 | -0.5157336E+00 |
| 197 | -9.120262 | -2.577796 | -0.350940 | 0.1295173E+00 | 0.5245294E+00 | 0.9062981E+00 | 0.4355684E+01 | 0.8080611E-02 | 0.1826168E+00 | -0.2341012E+00 | -0.5148441E-01 |
| 198 | -7.327076 | -3.440449 | -2.688377 | 0.1321803E+00 | 0.5310717E+00 | 0.9375625E+00 | 0.4450458E+01 | 0.3572951E-02 | 0.1869916E+00 | -0.2412153E+00 | -0.5422371E-01 |
| 200 | -3.960234 | -0.833922 | 0.097575 | 0.1048655E+00 | 0.4133077E+00 | 0.5538236E+00 | 0.3888011E+01 | 0.2422458E-01 | 0.1358407E+00 | -0.1683544E+00 | -0.3251373E-01 |
| 201 | 1.059683 | -2.881725 | 1.528743 | 0.1488115E+00 | 0.6657528E+00 | 0.1354916E+01 | 0.4325414E+01 | 0.1323925E-01 | 0.2309445E+00 | -0.2954508E+00 | -0.6450628E-01 |
| 202 | 4.533815 | -4.605242 | 4.156986 | 0.1498798E+00 | 0.6015605E+00 | 0.1229366E+01 | 0.4844387E+01 | 0.2662838E-01 | 0.2216848E+00 | -0.2929794E+00 | -0.7129462E-01 |
| 205 | 7.150890 | -5.099858 | 0.457854 | 0.1290739E+00 | 0.5208624E+00 | 0.8969674E+00 | 0.4361350E+01 | 0.1502823E-02 | 0.1814630E+00 | -0.2327105E+00 | -0.5124743E-01 |
| 206 | 2.881498 | -4.937655 | 1.959351 | 0.8098480E-01 | 0.3261453E+00 | 0.3176134E+00 | 0.3202884E+01 | 0.7056086E-02 | 0.9788278E-01 | -0.1142292E+00 | -0.1634646E-01 |
| 207 | 3.332226 | 1.201819 | 0.279393 | 0.2061056E+00 | 0.7633901E+00 | 0.2249750E+01 | 0.6491568E+01 | 0.1848861E-01 | 0.3337150E+00 | -0.4765824E+00 | -0.1428674E+00 |
| 208 | 5.849221 | -7.447644 | 3.629628 | 0.2105084E+00 | 0.7850275E+00 | 0.2369243E+01 | 0.6538991E+01 | 0.1335886E-03 | 0.3447249E+00 | -0.4931929E+00 | -0.1484680E+00 |
| 210 | -7.531898 | -4.418208 | -1.436322 | 0.1248005E+00 | 0.5033025E+00 | 0.8323470E+00 | 0.4267216E+01 | 0.6398066E-02 | 0.1733713E+00 | -0.2209169E+00 | -0.4754565E-01 |
| 211 | -6.894576 | -3.174859 | 1.646274 | 0.1485958E+00 | 0.5863086E+00 | 0.1192615E+01 | 0.4899642E+01 | 0.2718782E-01 | 0.2174140E+00 | -0.2882509E+00 | -0.7083689E-01 |
| 212 | 3.995970 | -0.305703 | -0.350447 | 0.1104801E+00 | 0.4788075E+00 | 0.6843907E+00 | 0.3660935E+01 | 0.6822809E-01 | 0.1528381E+00 | -0.1859742E+00 | -0.3313618E-01 |
| 213 | -2.015916 | -4.065816 | 1.328748 | 0.2147812E+00 | 0.7705514E+00 | 0.2409588E+01 | 0.6888720E+01 | 0.1325032E-01 | 0.3495966E+00 | -0.5065553E+00 | -0.1569587E+00 |
| 214 | 3.563207 | -6.280606 | 1.746441 | 0.1508945E+00 | 0.6016893E+00 | 0.1242874E+01 | 0.4898126E+01 | 0.2659421E-01 | 0.2230795E+00 | -0.2957366E+00 | -0.7265714E-01 |
| 215 | -8.398170 | -4.005458 | -0.324722 | 0.1304006E+00 | 0.5259246E+00 | 0.9191257E+00 | 0.4393618E+01 | 0.2556594E-02 | 0.1839337E+00 | -0.2363863E+00 | -0.5245260E-01 |
| 216 | -5.111376 | -4.015665 | -0.772834 | 0.1615483E+00 | 0.6335461E+00 | 0.1418232E+01 | 0.5212012E+01 | 0.3928393E-01 | 0.2431764E+00 | -0.3279663E+00 | -0.8478990E-01 |
| 217 | 6.822002 | -6.002872 | -0.817479 | 0.2099885E+00 | 0.7880472E+00 | 0.2368217E+01 | 0.6487144E+01 | 0.4992289E-03 | 0.3443485E+00 | -0.4916853E+00 | -0.1473367E+00 |
| 218 | 4.778055 | -1.803721 | 0.148838 | 0.1572896E+00 | 0.6678738E+00 | 0.1447295E+01 | 0.4728814E+01 | 0.1099439E-01 | 0.2429061E+00 | -0.3188438E+00 | -0.7593765E-01 |
| 219 | 6.074213 | -6.828375 | 2.169759 | 0.1265939E+00 | 0.5118015E+00 | 0.8615582E+00 | 0.4297340E+01 | 0.6275137E-02 | 0.1769413E+00 | -0.2259322E+00 | -0.4899092E-01 |
| 220 | -6.035761 | -2.803489 | -2.933685 | 0.8890043E-01 | 0.3683572E+00 | 0.4023711E+00 | 0.3312712E+01 | 0.4445577E-01 | 0.1122371E+00 | -0.1323849E+00 | -0.2014779E-01 |
| 221 | -5.652155 | -2.707129 | -0.783608 | 0.1020333E+00 | 0.4040006E+00 | 0.5178240E+00 | 0.3800149E+01 | 0.9133053E-02 | 0.1313027E+00 | -0.1616053E+00 | -0.3030256E-01 |
| 222 | -4.891279 | -3.101631 | -1.974036 | 0.1743129E+00 | 0.6819827E+00 | 0.1662469E+01 | 0.5496115E+01 | 0.3569601E-01 | 0.2698411E+00 | -0.3691865E+00 | -0.9934542E-01 |
| 223 | -7.228267 | -2.568602 | -4.030310 | 0.2117961E+00 | 0.7907369E+00 | 0.2400285E+01 | 0.6558095E+01 | 0.2315934E-02 | 0.3478615E+00 | -0.4980388E+00 | -0.1501773E+00 |
| 224 | -3.534795 | -0.681679 | 2.142381 | 0.1316513E+00 | 0.5259670E+00 | 0.9526726E+00 | 0.4463718E+01 | 0.1138758E+00 | 0.1854848E+00 | -0.2394779E+00 | -0.5399309E-01 |
| 225 | 1.434764 | -0.847437 | 0.317818 | 0.3348669E+00 | -0.1706002E+01 | 0.6236953E+01 | -0.6522595E+01 | 0.6961814E-02 | 0.1793148E+00 | -0.7851301E+00 | -0.6058154E+00 |
| 226 | -1.337295 | -1.333344 | 1.115597 | 0.3385272E+00 | -0.1725959E+01 | 0.6380278E+01 | -0.6565060E+01 | 0.9138029E-02 | 0.1844661E+00 | -0.8004219E+00 | -0.6159557E+00 |
| 227 | -3.080230 | -0.249688 | 3.388172 | 0.3384869E+00 | -0.1703376E+01 | 0.6281196E+01 | -0.6650776E+01 | 0.1410738E-02 | 0.1881362E+00 | -0.8021165E+00 | -0.6139802E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 80 | -4.311140 | -1.878698 | 0.278566 | 0.2592182E-01 | 0.9029024E-01 | 0.1188738E-01 | 0.1732798E+01 | -0.5365898E+01 | 0.2156732E-01 | -0.2056209E-01 | 0.1005237E-02 |
| 82 | -3.295299 | -3.420394 | 0.695975 | 0.1105651E-01 | 0.3991366E-01 | 0.1241252E-02 | 0.9473741E+00 | -0.1421393E+01 | 0.8227826E-02 | -0.6477236E-02 | 0.1750590E-02 |
| 84 | -3.085067 | -2.156222 | -0.123407 | 0.8639348E-02 | 0.3684054E-01 | 0.7944882E-03 | 0.6803863E+00 | -0.1146081E+01 | 0.7184497E-02 | -0.5158861E-02 | 0.2025637E-02 |
| 86 | 0.991172 | -4.600947 | 0.886062 | 0.4708912E-02 | 0.1740790E-01 | 0.3293006E-03 | 0.5236820E+00 | -0.2183536E+01 | 0.3281159E-02 | -0.2210342E-02 | 0.1070817E-02 |
| 92 | 3.872826 | -4.452724 | 2.330285 | 0.2343429E-01 | 0.7572593E-01 | 0.8358901E-02 | 0.1746311E+01 | -0.6441858E+01 | 0.1813103E-01 | -0.1733058E-01 | 0.8004511E-03 |
| 95 | 5.781587 | -5.747077 | 1.660464 | 0.2098444E-01 | 0.6483668E-01 | 0.5531163E-02 | 0.1696764E+01 | -0.3408614E+01 | 0.1538997E-01 | -0.1457077E-01 | 0.8192009E-03 |
| 97 | 4.065692 | -4.208641 | 1.102559 | 0.2648865E-01 | 0.8551601E-01 | 0.9735842E-02 | 0.1896700E+01 | -0.3129549E+01 | 0.2101093E-01 | -0.2064285E-01 | 0.3680749E-03 |
| 98 | 4.563280 | -3.365228 | 2.296175 | 0.2743399E-01 | 0.8850776E-01 | 0.1039758E-01 | 0.1942884E+01 | -0.3057983E+01 | 0.2191631E-01 | -0.2170567E-01 | 0.2106345E-03 |
| 101 | 3.649021 | -2.824180 | 1.295093 | 0.3421300E-01 | 0.1105130E+00 | 0.1663845E-01 | 0.2248286E+01 | -0.3060085E+01 | 0.2877155E-01 | -0.2991483E-01 | -0.1143285E-02 |
| 102 | 2.900676 | -2.624650 | 3.595607 | 0.1331478E-01 | 0.4699745E-01 | 0.1270082E-02 | 0.1096720E+01 | -0.1127110E+01 | 0.9980535E-02 | -0.8211707E-02 | 0.1768828E-02 |
| 107 | -7.038205 | -3.238201 | -1.519158 | 0.2246915E-01 | 0.7155442E-01 | 0.6926437E-02 | 0.1723010E+01 | -0.4281164E+01 | 0.1706278E-01 | -0.1623695E-01 | 0.8258278E-03 |
| 111 | -6.168701 | -2.643557 | -1.919527 | 0.2480813E-01 | 0.7782452E-01 | 0.5428370E-02 | 0.1868473E+01 | -0.1580886E+01 | 0.1902963E-01 | -0.1860313E-01 | 0.4265008E-03 |
| 114 | -5.122631 | -0.551330 | -0.019523 | 0.3332262E-01 | 0.1108264E+00 | 0.1381616E-01 | 0.2145532E+01 | -0.2032469E+01 | 0.2837864E-01 | -0.2905068E-01 | -0.6720321E-03 |
| 115 | -6.161633 | -1.321269 | 0.275229 | 0.2213632E-01 | 0.7384505E-01 | 0.8001590E-02 | 0.1628549E+01 | -0.8934924E+01 | 0.1731835E-01 | -0.1617544E-01 | 0.1142909E-02 |
| 116 | -7.559881 | -0.988624 | -1.768807 | 0.1228757E-01 | 0.4481484E-01 | 0.1201017E-02 | 0.1006085E+01 | -0.1168202E+01 | 0.9347787E-02 | -0.7491864E-02 | 0.1855923E-02 |
| 118 | -2.990578 | -2.769481 | 1.081509 | 0.9146497E-02 | 0.3482456E-01 | 0.8377707E-03 | 0.7915630E+00 | -0.1257498E+01 | 0.6952670E-02 | -0.5199200E-02 | 0.1753470E-02 |
| 119 | -3.091214 | -2.716257 | 0.624256 | 0.8886421E-02 | 0.3437934E-01 | 0.6667274E-03 | 0.7641767E+00 | -0.1006544E+01 | 0.6824551E-02 | -0.5054269E-02 | 0.1770283E-02 |
| 124 | 3.393401 | -1.663908 | 0.748619 | 0.9546870E-02 | 0.3626374E-01 | 0.7981068E-03 | 0.8164112E+00 | -0.1126069E+01 | 0.7277545E-02 | -0.5489155E-02 | 0.1788390E-02 |
| 128 | 5.041722 | -5.295193 | 0.719336 | 0.2364634E-01 | 0.7486030E-01 | 0.6408263E-02 | 0.1793224E+01 | -0.2164765E+01 | 0.1807011E-01 | -0.1742514E-01 | 0.6449700E-03 |
| 129 | 6.164818 | -3.527124 | 1.847676 | 0.2513146E-01 | 0.8155418E-01 | 0.6661269E-02 | 0.1821923E+01 | -0.1774607E+01 | 0.1978342E-01 | -0.1917830E-01 | 0.6051233E-03 |
| 130 | 5.086151 | -5.188707 | 3.056443 | 0.2287389E-01 | 0.7260961E-01 | 0.5763158E-02 | 0.1749252E+01 | -0.2011481E+01 | 0.1739379E-01 | -0.1663518E-01 | 0.7586130E-03 |
| 132 | 5.894727 | -3.825737 | 2.839721 | 0.2367604E-01 | 0.7378136E-01 | 0.6104432E-02 | 0.1823259E+01 | -0.2080895E+01 | 0.1790200E-01 | -0.1735866E-01 | 0.5433418E-03 |
| 137 | -6.389290 | -3.686693 | -0.574561 | 0.2736431E-01 | 0.9265475E-01 | 0.8027001E-02 | 0.1848075E+01 | -0.1646945E+01 | 0.2257716E-01 | -0.2199064E-01 | 0.5865245E-03 |
| 141 | 3.378582 | -3.304199 | 2.787969 | 0.3309810E-01 | 0.1034415E+00 | 0.1263892E-01 | 0.2272953E+01 | -0.2142181E+01 | 0.2703681E-01 | -0.2821325E-01 | -0.1176443E-02 |
| 142 | 4.973348 | -6.302958 | 1.237863 | 0.1246912E-01 | 0.4466450E-01 | 0.1061192E-02 | 0.1034452E+01 | -0.1044590E+01 | 0.9369219E-02 | -0.7572315E-02 | 0.1796905E-02 |
| 145 | 4.745852 | -5.769144 | 2.213333 | 0.2278062E-01 | 0.7298622E-01 | 0.5919479E-02 | 0.1728415E+01 | -0.2073311E+01 | 0.1742064E-01 | -0.1659473E-01 | 0.8259154E-03 |
| 146 | 2.857080 | -4.215473 | 1.496044 | 0.3516090E-01 | 0.1190806E+00 | 0.1667112E-01 | 0.2183762E+01 | -0.2167431E+01 | 0.3068193E-01 | -0.3159371E-01 | -0.9117731E-03 |
| 149 | -6.542079 | -1.679804 | -1.822479 | 0.2334632E-01 | 0.7420842E-01 | 0.6474477E-02 | 0.1770887E+01 | -0.2324024E+01 | 0.1784368E-01 | -0.1713526E-01 | 0.7084220E-03 |
| 151 | -5.156877 | -1.576200 | 1.290577 | 0.2735208E-01 | 0.1001440E+00 | 0.1505531E-01 | 0.1708595E+01 | -0.9957297E+01 | 0.2382006E-01 | -0.2260412E-01 | 0.1215937E-02 |
| 157 | -6.913677 | -3.273051 | 0.333228 | 0.2393845E-01 | 0.7746857E-01 | 0.7711820E-02 | 0.1768673E+01 | -0.2946928E+01 | 0.1862045E-01 | -0.1787376E-01 | 0.7466902E-03 |
| 160 | 5.642636 | -4.427923 | 0.547010 | 0.2505125E-01 | 0.8148495E-01 | 0.6638346E-02 | 0.1813780E+01 | -0.1771168E+01 | 0.1973898E-01 | -0.1910673E-01 | 0.6322552E-03 |
| 165 | 6.911706 | -5.566792 | 1.898039 | 0.1212226E-01 | 0.4513062E-01 | 0.1180537E-02 | 0.9767453E+00 | -0.1135991E+01 | 0.9358483E-02 | -0.7434311E-02 | 0.1924172E-02 |
| 166 | 6.178065 | -5.057402 | 2.654628 | 0.2101344E-01 | 0.6486148E-01 | 0.5523047E-02 | 0.1700023E+01 | -0.3387484E+01 | 0.1540466E-01 | -0.1459396E-01 | 0.8107066E-03 |
| 169 | -8.273183 | -3.075423 | -1.540690 | 0.1211638E-01 | 0.4565839E-01 | 0.1258627E-02 | 0.9646741E+00 | -0.1171087E+01 | 0.9444959E-02 | -0.7475321E-02 | 0.1969638E-02 |
| 170 | -7.740288 | -2.035086 | -1.340991 | 0.1846914E-01 | 0.5602423E-01 | 0.3765533E-02 | 0.1587261E+01 | -0.2549390E+01 | 0.1304258E-01 | -0.1207911E-01 | 0.9634754E-03 |
| 171 | -7.914923 | -2.696890 | -0.449182 | 0.1936831E-01 | 0.5981741E-01 | 0.4251056E-02 | 0.1609182E+01 | -0.2448940E+01 | 0.1398028E-01 | -0.1300621E-01 | 0.9740713E-03 |
| 172 | -8.023291 | -2.912304 | 0.691006 | 0.1229491E-01 | 0.4509610E-01 | 0.1215665E-02 | 0.1000806E+01 | -0.1167648E+01 | 0.9396536E-02 | -0.7519047E-02 | 0.1877489E-02 |
| 175 | -7.657604 | -1.902885 | 0.192727 | 0.1945103E-01 | 0.6113407E-01 | 0.4022893E-02 | 0.1585749E+01 | -0.2004015E+01 | 0.1422831E-01 | -0.1317311E-01 | 0.1055203E-02 |
| 187 | -5.737507 | -2.521385 | 0.549100 | 0.2187596E-01 | 0.7724023E-01 | 0.6777392E-02 | 0.1526563E+01 | -0.2171252E+01 | 0.1778637E-01 | -0.1626269E-01 | 0.1523683E-02 |
| 188 | -7.521122 | -1.299634 | -0.600611 | 0.2010018E-01 | 0.6376152E-01 | 0.4348017E-02 | 0.1605910E+01 | -0.1974363E+01 | 0.1489339E-01 | -0.1384640E-01 | 0.1046991E-02 |
| 203 | 6.487444 | -4.588163 | 1.389994 | 0.2188637E-01 | 0.6833583E-01 | 0.6309008E-02 | 0.1726849E+01 | -0.3958275E+01 | 0.1630621E-01 | -0.1552846E-01 | 0.7777492E-03 |
| 204 | -5.534974 | -1.430019 | -0.780062 | 0.2704176E-01 | 0.9154797E-01 | 0.8958272E-02 | 0.1833817E+01 | -0.1920844E+01 | 0.2225309E-01 | -0.2161918E-01 | 0.6339055E-03 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 85 | -3.087724 | -2.724848 | 0.635636 | 0.8886411E-02 | 0.3432571E-01 | 0.6641594E-03 | 0.7653693E+00 | -0.9931922E+00 | 0.6815611E-02 | -0.5049796E-02 | 0.1765815E-02 |
| 94 | 3.773261 | -3.730485 | 1.876534 | 0.1450053E-01 | 0.5847042E-01 | 0.1201453E-02 | 0.1016210E+01 | -0.9097284E-01 | 0.1222083E-01 | -0.9824053E-02 | 0.2396776E-02 |
| 117 | -3.211139 | -2.299594 | 0.144901 | 0.8471611E-02 | 0.3400822E-01 | 0.5325477E-03 | 0.7133554E+00 | -0.8218724E+00 | 0.6678867E-02 | -0.4855680E-02 | 0.1823187E-02 |
| 136 | -5.309039 | -1.707663 | 0.307146 | 0.1234365E-01 | 0.5198189E-01 | 0.9260180E-03 | 0.8739775E+00 | -0.1812285E+00 | 0.1055661E-01 | -0.8117741E-02 | 0.2438866E-02 |
| 143 | 4.984760 | -6.252710 | 1.257121 | 0.1246752E-01 | 0.4399924E-01 | 0.9523722E-03 | 0.1049868E+01 | -0.9494762E+00 | 0.9257932E-02 | -0.7516054E-02 | 0.1741878E-02 |
| 163 | 6.700851 | -5.442145 | 1.895981 | 0.1198895E-01 | 0.4129451E-01 | 0.7039750E-03 | 0.1047987E+01 | -0.7650455E+00 | 0.8685591E-02 | -0.7047554E-02 | 0.1638037E-02 |
| 186 | -8.009079 | -2.930803 | -1.380618 | 0.1176967E-01 | 0.3972365E-01 | 0.6072396E-03 | 0.1056423E+01 | -0.6384761E+00 | 0.8369148E-02 | -0.6807384E-02 | 0.1561764E-02 |
| 199 | -7.854904 | -2.823887 | 0.502603 | 0.1211914E-01 | 0.4134646E-01 | 0.7091328E-03 | 0.1065682E+01 | -0.6983062E+00 | 0.8727001E-02 | -0.7117386E-02 | 0.1609614E-02 |
| 209 | -7.459297 | -1.187466 | -1.608813 | 0.1210255E-01 | 0.4089094E-01 | 0.6930045E-03 | 0.1075097E+01 | -0.6935492E+00 | 0.8646896E-02 | -0.7071057E-02 | 0.1575840E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 194 | 1 | 16 | 1.771181 | 1.771184 | 23 |
| 2 | 182 | 2 | 11 | 1.914081 | 1.914313 | 25 |
| 3 | 126 | 2 | 37 | 2.047450 | 2.047705 | 24 |
| 4 | 147 | 3 | 20 | 1.923981 | 1.924241 | 24 |
| 5 | 74 | 3 | 35 | 2.027091 | 2.027371 | 24 |
| 6 | 154 | 4 | 12 | 1.820362 | 1.820400 | 23 |
| 7 | 123 | 4 | 13 | 1.719562 | 1.726500 | 25 |
| 8 | 120 | 5 | 29 | 1.056302 | 1.056396 | 17 |
| 9 | 87 | 5 | 38 | 1.899329 | 1.900479 | 25 |
| 10 | 164 | 6 | 25 | 1.987807 | 1.988070 | 24 |
| 11 | 185 | 6 | 42 | 1.971740 | 1.971993 | 24 |
| 12 | 196 | 7 | 13 | 1.011678 | 1.011718 | 17 |
| 13 | 195 | 7 | 14 | 1.945094 | 1.945997 | 23 |
| 14 | 217 | 8 | 37 | 1.794773 | 1.794778 | 22 |
| 15 | 208 | 9 | 25 | 1.793958 | 1.793958 | 21 |
| 16 | 202 | 10 | 12 | 1.922375 | 1.922576 | 23 |
| 17 | 144 | 10 | 25 | 2.040515 | 2.040764 | 25 |
| 18 | 139 | 11 | 41 | 1.822681 | 1.822871 | 23 |
| 19 | 91 | 11 | 43 | 2.132745 | 2.132953 | 25 |
| 20 | 214 | 11 | 46 | 1.919882 | 1.920140 | 24 |
| 21 | 206 | 11 | 52 | 2.174191 | 2.174468 | 25 |
| 22 | 153 | 11 | 71 | 2.350476 | 2.350510 | 27 |
| 23 | 155 | 12 | 15 | 1.914021 | 1.914182 | 23 |
| 24 | 93 | 12 | 52 | 2.217901 | 2.218170 | 25 |
| 25 | 100 | 12 | 69 | 2.136168 | 2.136476 | 26 |
| 26 | 103 | 12 | 71 | 2.321833 | 2.321900 | 27 |
| 27 | 159 | 14 | 43 | 2.077025 | 2.077166 | 25 |
| 28 | 181 | 14 | 52 | 1.998986 | 1.999090 | 24 |
| 29 | 121 | 14 | 59 | 2.071494 | 2.071875 | 25 |
| 30 | 201 | 14 | 61 | 1.909403 | 1.909422 | 22 |
| 31 | 192 | 14 | 69 | 2.083531 | 2.083575 | 25 |
| 32 | 133 | 15 | 42 | 2.053228 | 2.053500 | 26 |
| 33 | 200 | 16 | 18 | 2.073778 | 2.073912 | 25 |
| 34 | 81 | 16 | 48 | 2.354067 | 2.354870 | 27 |
| 35 | 112 | 16 | 49 | 2.012271 | 2.012442 | 24 |
| 36 | 224 | 16 | 60 | 1.977407 | 1.978262 | 23 |
| 37 | 191 | 16 | 70 | 2.133994 | 2.134316 | 25 |
| 38 | 179 | 17 | 27 | 1.786344 | 1.786349 | 22 |
| 39 | 178 | 17 | 44 | 2.418621 | 2.418651 | 27 |
| 40 | 177 | 17 | 48 | 2.211727 | 2.212721 | 26 |
| 41 | 148 | 17 | 49 | 2.175758 | 2.176185 | 25 |
| 42 | 176 | 17 | 58 | 1.913147 | 1.913390 | 25 |
| 43 | 211 | 17 | 63 | 1.926452 | 1.926665 | 23 |
| 44 | 113 | 18 | 20 | 2.167119 | 2.167334 | 25 |
| 45 | 79 | 18 | 26 | 2.122303 | 2.122645 | 27 |
| 46 | 106 | 19 | 33 | 1.793843 | 1.793850 | 25 |
| 47 | 76 | 20 | 44 | 2.377519 | 2.377566 | 27 |
| 48 | 77 | 20 | 49 | 2.216423 | 2.216619 | 25 |
| 49 | 150 | 20 | 57 | 1.925941 | 1.926174 | 24 |
| 50 | 78 | 20 | 64 | 1.789694 | 1.789698 | 23 |
| 51 | 193 | 21 | 24 | 1.903253 | 1.903464 | 23 |
| 52 | 167 | 21 | 37 | 2.066420 | 2.066643 | 25 |
| 53 | 219 | 22 | 25 | 1.988095 | 1.988356 | 23 |
| 54 | 162 | 22 | 37 | 1.972057 | 1.972310 | 25 |
| 55 | 227 | 23 | 60 | 0.976295 | 0.976424 | 17 |
| 56 | 156 | 24 | 28 | 1.901599 | 1.901821 | 25 |
| 57 | 99 | 24 | 43 | 2.160145 | 2.160388 | 25 |
| 58 | 218 | 24 | 62 | 1.893118 | 1.893303 | 23 |
| 59 | 140 | 24 | 69 | 2.121196 | 2.121442 | 25 |
| 60 | 161 | 24 | 71 | 2.207642 | 2.207671 | 25 |
| 61 | 184 | 25 | 46 | 2.037697 | 2.037940 | 24 |
| 62 | 127 | 25 | 71 | 2.553722 | 2.553733 | 28 |
| 63 | 216 | 26 | 32 | 1.896701 | 1.896906 | 23 |
| 64 | 221 | 26 | 44 | 2.085354 | 2.085425 | 25 |
| 65 | 189 | 26 | 48 | 2.297696 | 2.298241 | 27 |
| 66 | 138 | 26 | 51 | 1.947681 | 1.947927 | 25 |
| 67 | 222 | 26 | 56 | 1.865912 | 1.866029 | 23 |
| 68 | 134 | 28 | 42 | 2.064782 | 2.065004 | 25 |
| 69 | 89 | 29 | 41 | 1.452813 | 1.453024 | 19 |
| 70 | 135 | 30 | 35 | 1.791013 | 1.791017 | 23 |
| 71 | 205 | 31 | 37 | 1.980758 | 1.981022 | 25 |
| 72 | 104 | 31 | 42 | 1.981092 | 1.981342 | 23 |
| 73 | 109 | 32 | 33 | 2.071964 | 2.072187 | 25 |
| 74 | 210 | 33 | 40 | 1.994411 | 1.994690 | 23 |
| 75 | 108 | 33 | 44 | 2.483695 | 2.483739 | 29 |
| 76 | 215 | 33 | 54 | 1.975947 | 1.976190 | 23 |
| 77 | 110 | 33 | 63 | 2.034740 | 2.035041 | 24 |
| 78 | 96 | 34 | 47 | 1.997107 | 1.998344 | 25 |
| 79 | 90 | 34 | 50 | 1.818970 | 1.819021 | 22 |
| 80 | 122 | 34 | 59 | 2.319921 | 2.320351 | 27 |
| 81 | 212 | 34 | 62 | 2.028690 | 2.028777 | 25 |
| 82 | 207 | 34 | 68 | 1.802966 | 1.803020 | 23 |
| 83 | 174 | 35 | 44 | 2.664519 | 2.664528 | 29 |
| 84 | 197 | 35 | 54 | 1.978622 | 1.978887 | 23 |
| 85 | 75 | 35 | 58 | 2.036108 | 2.036391 | 25 |
| 86 | 73 | 35 | 65 | 1.991622 | 1.991910 | 24 |
| 87 | 225 | 36 | 59 | 0.980862 | 0.980989 | 17 |
| 88 | 183 | 37 | 71 | 2.518412 | 2.518426 | 29 |
| 89 | 152 | 38 | 51 | 1.949863 | 1.950011 | 25 |
| 90 | 213 | 38 | 55 | 1.788522 | 1.788571 | 24 |
| 91 | 88 | 38 | 61 | 1.995584 | 1.995657 | 23 |
| 92 | 158 | 38 | 70 | 2.214637 | 2.214882 | 25 |
| 93 | 198 | 39 | 40 | 1.972013 | 1.972297 | 24 |
| 94 | 173 | 39 | 44 | 2.552873 | 2.553018 | 29 |
| 95 | 220 | 39 | 56 | 2.124306 | 2.124604 | 25 |
| 96 | 180 | 39 | 57 | 2.034465 | 2.034767 | 24 |
| 97 | 168 | 39 | 65 | 1.958004 | 1.958250 | 25 |
| 98 | 223 | 39 | 66 | 1.791712 | 1.791720 | 22 |
| 99 | 105 | 42 | 45 | 1.794467 | 1.794470 | 23 |
| 100 | 131 | 42 | 71 | 2.520637 | 2.520654 | 29 |
| 101 | 125 | 47 | 53 | 0.975969 | 0.976077 | 19 |
| 102 | 190 | 48 | 72 | 1.000164 | 1.000238 | 17 |
| 103 | 83 | 55 | 72 | 1.809599 | 1.824286 | 24 |
| 104 | 226 | 67 | 70 | 0.977966 | 0.978042 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 66187.92 |
| System | 662.31 |
| Elapsed | 67938.57 |
Report data
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