GENERAL INFO
| Title: | /Mo Mo07O31-13H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115564 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H13Mo7O31 |
| 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: | -7 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -228.5439 | eV |
| Kinetic Energy | -40.9007 | eV |
| Coulomb (Steric+OrbInt) Energy | 258.7814 | eV |
| XC Energy | -295.7832 | eV |
| Solvation | -62.3739 | eV |
| Total Bonding Energy | -368.8203 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000034376 |
| Orthogonalized Fragments: | 0.00023798456428 |
| SCF: | 0.00016533027098 |
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 |
|---|---|---|---|
| -104.49786221 | 166.39089064 | 96.79999638 | 219.03417768 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 256.62098322 | 544.45589320 | 240.89989950 | -560.79434816 | -427.72326414 | 304.17336494 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 6.204513 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.111 | 39.358 | 199.232 | 285.701 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 175.954 | 177.731 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 183.848 | 189.810 | |
| G (kJ.mol-1 // kcal.mol-1) | -35196 // -8412.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 2.490384 | -2.779743 | -4.453188 |
| O | -0.109243 | -2.901258 | -3.981995 |
| O | -0.303151 | -4.946350 | -5.930635 |
| O | 0.368152 | -2.263912 | -6.651897 |
| O | 1.882039 | -5.066980 | -4.200248 |
| O | 2.889142 | -7.650149 | -5.294344 |
| O | 0.729150 | -6.218419 | -1.724684 |
| O | 0.225699 | -7.145238 | -4.524207 |
| O | 1.973988 | -8.584240 | -2.776396 |
| O | 3.430636 | -6.165989 | -2.804013 |
| O | 4.763300 | -4.502084 | -4.603407 |
| O | 2.349125 | -4.099626 | -1.414190 |
| O | 3.606496 | -10.555579 | -2.283353 |
| O | 1.154658 | -10.498472 | -0.670651 |
| O | 2.011530 | 0.052348 | -4.657960 |
| O | 5.049384 | -4.572693 | -1.966621 |
| O | 7.257370 | -3.260875 | -0.553971 |
| O | 6.633955 | -6.438263 | -0.499068 |
| O | 2.138621 | -7.930823 | -0.061479 |
| O | 4.054254 | -2.438587 | -2.672890 |
| O | 3.674333 | -10.273634 | 0.506362 |
| O | 6.240325 | -0.798084 | -1.325238 |
| O | 1.414958 | -1.498406 | -2.286791 |
| O | 6.183261 | -6.745000 | -3.342022 |
| O | 4.611793 | -8.155983 | -1.320249 |
| O | 4.607786 | -0.688973 | -4.546110 |
| O | 6.644555 | -2.715482 | -3.314536 |
| O | 4.513980 | -2.686173 | -0.055339 |
| O | 2.332011 | -4.125419 | -6.795664 |
| O | 3.779521 | -5.949643 | 0.012211 |
| O | 3.321436 | 0.457413 | -2.188195 |
| Mo | 3.482724 | -4.229170 | -3.378273 |
| Mo | 2.658926 | -9.556952 | -0.762983 |
| Mo | 5.273588 | -6.510125 | -1.611736 |
| Mo | 5.920052 | -2.525634 | -1.439531 |
| Mo | 2.935869 | -0.767296 | -3.394762 |
| Mo | 0.843629 | -3.438489 | -5.424569 |
| Mo | 1.925562 | -7.143517 | -3.897221 |
| H | 1.201495 | -6.860751 | -1.122775 |
| H | 6.113106 | -3.393220 | -3.802884 |
| H | 0.832554 | -2.061104 | -2.888378 |
| H | 5.249124 | -1.331426 | -4.160355 |
| H | 3.378067 | -9.995808 | -3.056523 |
| H | 2.982094 | -4.627564 | -6.265019 |
| H | 1.971324 | -3.186456 | -1.476177 |
| H | 3.124983 | -6.753875 | -0.004578 |
| H | 3.265123 | -5.199653 | -0.419840 |
| H | 3.744145 | -3.151549 | -0.486969 |
| H | 1.272865 | -5.367528 | -1.629576 |
| H | 5.786397 | -6.057880 | -3.940300 |
| H | -0.089361 | -5.770284 | -5.380188 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 51 |
| 3,+1 | 27 |
| 3,-1 | 71 |
| 3,+3 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.490384 | -2.779743 | -4.453188 | 0.3190790E+03 |
| 2 | -0.109243 | -2.901258 | -3.981995 | 0.3192668E+03 |
| 3 | -0.303151 | -4.946350 | -5.930635 | 0.3187831E+03 |
| 4 | 0.368152 | -2.263912 | -6.651897 | 0.3193607E+03 |
| 5 | 1.882039 | -5.066980 | -4.200248 | 0.3190486E+03 |
| 6 | 2.889142 | -7.650149 | -5.294344 | 0.3193270E+03 |
| 7 | 0.729150 | -6.218419 | -1.724684 | 0.3185654E+03 |
| 8 | 0.225699 | -7.145238 | -4.524207 | 0.3192245E+03 |
| 9 | 1.973988 | -8.584240 | -2.776396 | 0.3191568E+03 |
| 10 | 3.430636 | -6.165989 | -2.804013 | 0.3190345E+03 |
| 11 | 4.763300 | -4.502084 | -4.603407 | 0.3193637E+03 |
| 12 | 2.349125 | -4.099626 | -1.414190 | 0.3187312E+03 |
| 13 | 3.606496 | -10.555579 | -2.283353 | 0.3187937E+03 |
| 14 | 1.154658 | -10.498472 | -0.670651 | 0.3193003E+03 |
| 15 | 2.011530 | 0.052348 | -4.657960 | 0.3193805E+03 |
| 16 | 5.049384 | -4.572693 | -1.966621 | 0.3190520E+03 |
| 17 | 7.257370 | -3.260875 | -0.553971 | 0.3193761E+03 |
| 18 | 6.633955 | -6.438263 | -0.499068 | 0.3194048E+03 |
| 19 | 2.138621 | -7.930823 | -0.061479 | 0.3191338E+03 |
| 20 | 4.054254 | -2.438587 | -2.672890 | 0.3190329E+03 |
| 21 | 3.674333 | -10.273634 | 0.506362 | 0.3193081E+03 |
| 22 | 6.240325 | -0.798084 | -1.325238 | 0.3193885E+03 |
| 23 | 1.414958 | -1.498406 | -2.286791 | 0.3187978E+03 |
| 24 | 6.183261 | -6.745000 | -3.342022 | 0.3187796E+03 |
| 25 | 4.611793 | -8.155983 | -1.320249 | 0.3193163E+03 |
| 26 | 4.607786 | -0.688973 | -4.546110 | 0.3187830E+03 |
| 27 | 6.644555 | -2.715482 | -3.314536 | 0.3187744E+03 |
| 28 | 4.513980 | -2.686173 | -0.055339 | 0.3187878E+03 |
| 29 | 2.332011 | -4.125419 | -6.795664 | 0.3187620E+03 |
| 30 | 3.779521 | -5.949643 | 0.012211 | 0.3185773E+03 |
| 31 | 3.321436 | 0.457413 | -2.188195 | 0.3193760E+03 |
| 32 | 3.482724 | -4.229170 | -3.378273 | 0.1242811E+06 |
| 33 | 2.658926 | -9.556952 | -0.762983 | 0.1242824E+06 |
| 34 | 5.273588 | -6.510125 | -1.611736 | 0.1242816E+06 |
| 35 | 5.920052 | -2.525634 | -1.439531 | 0.1242820E+06 |
| 36 | 2.935869 | -0.767296 | -3.394762 | 0.1242820E+06 |
| 37 | 0.843629 | -3.438489 | -5.424569 | 0.1242820E+06 |
| 38 | 1.925562 | -7.143517 | -3.897221 | 0.1242822E+06 |
| 39 | 1.201495 | -6.860751 | -1.122775 | 0.4455077E+00 |
| 40 | 6.113106 | -3.393220 | -3.802884 | 0.4560227E+00 |
| 41 | 0.832554 | -2.061104 | -2.888378 | 0.4352595E+00 |
| 42 | 5.249124 | -1.331426 | -4.160355 | 0.4620801E+00 |
| 43 | 3.378067 | -9.995808 | -3.056523 | 0.4695013E+00 |
| 44 | 2.982094 | -4.627564 | -6.265019 | 0.4793735E+00 |
| 45 | 1.971324 | -3.186456 | -1.476177 | 0.4550099E+00 |
| 46 | 3.124983 | -6.753875 | -0.004578 | 0.4070394E+00 |
| 47 | 3.265123 | -5.199653 | -0.419840 | 0.4312486E+00 |
| 48 | 3.744145 | -3.151549 | -0.486969 | 0.4439872E+00 |
| 49 | 1.272865 | -5.367528 | -1.629576 | 0.4267199E+00 |
| 50 | 5.786397 | -6.057880 | -3.940300 | 0.4504735E+00 |
| 51 | -0.089361 | -5.770284 | -5.380188 | 0.4264459E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | 0.729848 | -5.642394 | -4.842565 | 0.1304392E-01 | 0.5690281E-01 | 0.3081239E-02 | 0.8753058E+00 | -0.1693305E+01 | 0.1155911E-01 | -0.8892514E-02 | 0.2666594E-02 |
| 56 | 2.269738 | -6.014189 | -0.879563 | 0.4905973E-02 | 0.2145260E-01 | 0.4056986E-03 | 0.4549969E+00 | -0.1557142E+01 | 0.3982136E-02 | -0.2601122E-02 | 0.1381014E-02 |
| 57 | 1.339461 | -2.414600 | -3.637667 | 0.1433345E-01 | 0.6318211E-01 | 0.3524272E-02 | 0.9224370E+00 | -0.1574800E+01 | 0.1295875E-01 | -0.1012197E-01 | 0.2836779E-02 |
| 60 | 1.820514 | -5.256411 | -2.600208 | 0.8985687E-02 | 0.3829847E-01 | 0.9557643E-03 | 0.6987961E+00 | -0.1078559E+01 | 0.7498196E-02 | -0.5421775E-02 | 0.2076422E-02 |
| 62 | 2.200442 | -5.556360 | -2.132067 | 0.1053419E-01 | 0.4528759E-01 | 0.1775057E-02 | 0.7702574E+00 | -0.1546862E+01 | 0.9001394E-02 | -0.6680891E-02 | 0.2320503E-02 |
| 64 | 1.884694 | -3.890408 | -4.555048 | 0.3665081E-01 | 0.1525781E+00 | 0.2524139E-01 | 0.1826390E+01 | -0.1963863E+01 | 0.3704082E-01 | -0.3593711E-01 | 0.1103714E-02 |
| 66 | 2.555405 | -6.562184 | -1.305694 | 0.4544662E-02 | 0.1836053E-01 | 0.1757270E-03 | 0.4679837E+00 | -0.1019455E+01 | 0.3418105E-02 | -0.2246079E-02 | 0.1172026E-02 |
| 67 | 2.544525 | -5.868123 | -3.575242 | 0.4154366E-01 | 0.1729824E+00 | 0.3612752E-01 | 0.1985116E+01 | -0.2410278E+01 | 0.4313832E-01 | -0.4303105E-01 | 0.1072770E-03 |
| 68 | 4.644867 | -0.708084 | -2.020929 | 0.4588150E-02 | 0.1701793E-01 | 0.2734300E-03 | 0.5129824E+00 | -0.1702679E+01 | 0.3200067E-02 | -0.2145652E-02 | 0.1054415E-02 |
| 69 | 3.292155 | -5.354536 | -1.486669 | 0.1022369E-01 | 0.4612827E-01 | 0.1430556E-02 | 0.7194358E+00 | -0.1247632E+01 | 0.9070809E-02 | -0.6609550E-02 | 0.2461259E-02 |
| 73 | 3.562253 | -7.487169 | -0.567164 | 0.1276219E-01 | 0.5541459E-01 | 0.2871081E-02 | 0.8666910E+00 | -0.1662159E+01 | 0.1123690E-01 | -0.8620160E-02 | 0.2616744E-02 |
| 75 | 3.322484 | -7.749513 | -2.251185 | 0.6904440E-02 | 0.2852801E-01 | 0.5887878E-03 | 0.6047221E+00 | -0.1345592E+01 | 0.5473481E-02 | -0.3814960E-02 | 0.1658521E-02 |
| 78 | 5.281699 | -1.986145 | -3.483441 | 0.1243826E-01 | 0.4671446E-01 | 0.1696543E-02 | 0.9849814E+00 | -0.1378849E+01 | 0.9702946E-02 | -0.7727278E-02 | 0.1975668E-02 |
| 81 | 5.433027 | -3.874201 | -3.253359 | 0.1249830E-01 | 0.5158137E-01 | 0.2012216E-02 | 0.8992320E+00 | -0.1382056E+01 | 0.1052955E-01 | -0.8163750E-02 | 0.2365797E-02 |
| 83 | 5.124612 | -3.345962 | -3.437996 | 0.1188466E-01 | 0.4838870E-01 | 0.1575791E-02 | 0.8814152E+00 | -0.1261098E+01 | 0.9841890E-02 | -0.7586604E-02 | 0.2255286E-02 |
| 85 | 6.540224 | -4.765797 | -0.848680 | 0.4985685E-02 | 0.1945803E-01 | 0.3727403E-03 | 0.5152947E+00 | -0.1793586E+01 | 0.3660781E-02 | -0.2457054E-02 | 0.1203727E-02 |
| 95 | 3.224906 | -4.491541 | -5.270636 | 0.8879664E-02 | 0.3235216E-01 | 0.9568740E-03 | 0.8110310E+00 | -0.1632734E+01 | 0.6485302E-02 | -0.4882564E-02 | 0.1602738E-02 |
| 99 | 2.761101 | -9.507528 | -2.370874 | 0.2661531E-01 | 0.1073902E+00 | 0.1507679E-01 | 0.1522419E+01 | -0.3092322E+01 | 0.2471057E-01 | -0.2257359E-01 | 0.2136980E-02 |
| 102 | 4.350084 | -5.535243 | -2.312172 | 0.3736944E-01 | 0.1539293E+00 | 0.3117342E-01 | 0.1869905E+01 | -0.3315243E+01 | 0.3764793E-01 | -0.3681354E-01 | 0.8343926E-03 |
| 107 | 5.233537 | -5.357135 | -3.344440 | 0.1118656E-01 | 0.4780463E-01 | 0.1479308E-02 | 0.8065611E+00 | -0.1240529E+01 | 0.9573995E-02 | -0.7196832E-02 | 0.2377163E-02 |
| 109 | 3.746378 | -4.794938 | -1.222313 | 0.1147057E-01 | 0.4959965E-01 | 0.1887110E-02 | 0.8105431E+00 | -0.1401247E+01 | 0.9941719E-02 | -0.7483526E-02 | 0.2458194E-02 |
| 115 | 1.658602 | -7.656455 | -1.609763 | 0.1036377E-01 | 0.4270543E-01 | 0.1642981E-02 | 0.7949247E+00 | -0.1602064E+01 | 0.8532056E-02 | -0.6387753E-02 | 0.2144303E-02 |
| 120 | 2.580338 | -2.591071 | -2.168321 | 0.1071367E-01 | 0.4371221E-01 | 0.1346642E-02 | 0.8208069E+00 | -0.1317024E+01 | 0.8780339E-02 | -0.6632625E-02 | 0.2147714E-02 |
| 122 | 3.146650 | -2.190576 | -3.558335 | 0.3292007E-01 | 0.1337219E+00 | 0.1793871E-01 | 0.1742523E+01 | -0.1777389E+01 | 0.3199588E-01 | -0.3056128E-01 | 0.1434598E-02 |
| 123 | 3.586947 | -3.140716 | -1.444095 | 0.1299103E-01 | 0.5322048E-01 | 0.2166419E-02 | 0.9295515E+00 | -0.1401651E+01 | 0.1093138E-01 | -0.8557638E-02 | 0.2373741E-02 |
| 126 | 3.935704 | -3.797158 | -1.265519 | 0.1126461E-01 | 0.4640421E-01 | 0.1469776E-02 | 0.8405874E+00 | -0.1275866E+01 | 0.9359318E-02 | -0.7117583E-02 | 0.2241734E-02 |
| 141 | 4.862798 | -3.307326 | -2.127365 | 0.2981326E-01 | 0.1171462E+00 | 0.1412073E-01 | 0.1686168E+01 | -0.1833244E+01 | 0.2775470E-01 | -0.2622286E-01 | 0.1531843E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | 1.017902 | -7.132486 | -4.230178 | 0.1875638E+00 | 0.7394034E+00 | 0.1922807E+01 | 0.5727696E+01 | 0.1461078E-01 | 0.2996955E+00 | -0.4145401E+00 | -0.1148446E+00 |
| 54 | 1.329293 | -6.670037 | -2.782908 | 0.2659749E-01 | 0.9895060E-01 | 0.2191211E-01 | 0.1650425E+01 | 0.2242073E-01 | 0.2329637E-01 | -0.2185509E-01 | 0.1441278E-02 |
| 55 | 1.096425 | -6.715322 | -1.256510 | 0.3206719E+00 | -0.1635347E+01 | 0.5716624E+01 | -0.6330500E+01 | 0.1802640E-01 | 0.1587990E+00 | -0.7264347E+00 | -0.5676357E+00 |
| 58 | 1.790547 | -2.600367 | -1.786030 | 0.2653348E-01 | 0.8460305E-01 | 0.2581465E-01 | 0.1922580E+01 | 0.1705796E-01 | 0.2087784E-01 | -0.2060493E-01 | 0.2729169E-03 |
| 63 | 1.616381 | -4.953120 | -1.555212 | 0.5015504E-01 | 0.1241988E+00 | 0.1035153E+00 | 0.3784601E+01 | 0.4003750E-01 | 0.4028493E-01 | -0.4952015E-01 | -0.9235220E-02 |
| 65 | 2.706888 | -6.624152 | -3.325527 | 0.9277413E-01 | 0.3666572E+00 | 0.4157958E+00 | 0.3573259E+01 | 0.6455182E-01 | 0.1156996E+00 | -0.1397348E+00 | -0.2403527E-01 |
| 70 | 2.959990 | -4.819727 | -0.737343 | 0.4004132E-01 | 0.1168731E+00 | 0.6759651E-01 | 0.2763202E+01 | 0.2330448E-01 | 0.3293484E-01 | -0.3665142E-01 | -0.3716574E-02 |
| 71 | 3.141137 | -0.113528 | -2.747018 | 0.2111225E+00 | 0.8576931E+00 | 0.2546601E+01 | 0.6014122E+01 | 0.1490912E-01 | 0.3578768E+00 | -0.5013303E+00 | -0.1434535E+00 |
| 72 | 3.430260 | -10.124063 | -2.879319 | 0.3358218E+00 | -0.1670918E+01 | 0.6171291E+01 | -0.6691232E+01 | 0.8535756E-02 | 0.1873679E+00 | -0.7924654E+00 | -0.6050975E+00 |
| 76 | 4.313443 | -6.330048 | -2.231328 | 0.6843373E-01 | 0.2891930E+00 | 0.2233458E+00 | 0.2728197E+01 | 0.2446320E-01 | 0.8107281E-01 | -0.8984738E-01 | -0.8774563E-02 |
| 77 | 5.734892 | -1.824492 | -3.836146 | 0.1737392E-01 | 0.5767327E-01 | 0.9955687E-02 | 0.1392521E+01 | 0.7101842E-01 | 0.1295851E-01 | -0.1149871E-01 | 0.1459805E-02 |
| 79 | 4.746814 | -0.307167 | -1.826481 | 0.4909886E-02 | 0.1801272E-01 | 0.5510383E-03 | 0.5426080E+00 | 0.5008443E+00 | 0.3409364E-02 | -0.2315548E-02 | 0.1093817E-02 |
| 80 | 5.613702 | -3.763987 | -4.057733 | 0.2721405E-01 | 0.8830006E-01 | 0.2821480E-01 | 0.1921502E+01 | 0.5665547E-01 | 0.2178621E-01 | -0.2149740E-01 | 0.2888084E-03 |
| 82 | 5.468487 | -3.589629 | -1.714376 | 0.5817817E-01 | 0.2411788E+00 | 0.1529956E+00 | 0.2495787E+01 | 0.2676656E-01 | 0.6527693E-01 | -0.7025914E-01 | -0.4982218E-02 |
| 86 | 6.866690 | -4.832972 | -0.597821 | 0.5312021E-02 | 0.1964910E-01 | 0.6836341E-03 | 0.5671572E+00 | 0.4747451E+00 | 0.3739188E-02 | -0.2566102E-02 | 0.1173086E-02 |
| 87 | 3.659902 | -8.821571 | -1.057471 | 0.3649620E-01 | 0.1524014E+00 | 0.5391060E-01 | 0.1815670E+01 | 0.5234867E-01 | 0.3692985E-01 | -0.3575934E-01 | 0.1170509E-02 |
| 88 | 0.021035 | -6.215661 | -5.102185 | 0.5141042E-01 | 0.1315551E+00 | 0.1114373E+00 | 0.3723267E+01 | 0.1234020E-01 | 0.4233478E-01 | -0.5178080E-01 | -0.9446020E-02 |
| 89 | 3.271391 | -3.486680 | -0.803987 | 0.2878639E-01 | 0.8438349E-01 | 0.2877986E-01 | 0.2208010E+01 | 0.3210980E-01 | 0.2182723E-01 | -0.2255859E-01 | -0.7313587E-03 |
| 90 | 1.380375 | -4.291441 | -4.799697 | 0.5844711E-01 | 0.2433007E+00 | 0.1550518E+00 | 0.2493110E+01 | 0.4679377E-02 | 0.6582410E-01 | -0.7082302E-01 | -0.4998918E-02 |
| 91 | 1.637011 | -3.808429 | -6.116166 | 0.8728863E-01 | 0.3434196E+00 | 0.3583165E+00 | 0.3446547E+01 | 0.9954115E-01 | 0.1065538E+00 | -0.1272526E+00 | -0.2069886E-01 |
| 92 | 1.854006 | -10.060331 | -0.715006 | 0.2040570E+00 | 0.7977490E+00 | 0.2287868E+01 | 0.6109414E+01 | 0.5232839E-02 | 0.3360323E+00 | -0.4726273E+00 | -0.1365950E+00 |
| 93 | 2.812802 | -9.495487 | -2.716145 | 0.2741527E-01 | 0.1126055E+00 | 0.2452062E-01 | 0.1525368E+01 | 0.1662646E+01 | 0.2592444E-01 | -0.2369752E-01 | 0.2226922E-02 |
| 94 | 2.311246 | -9.043763 | -1.807580 | 0.4983892E-01 | 0.2099913E+00 | 0.1105080E+00 | 0.2214927E+01 | 0.2951255E-01 | 0.5437837E-01 | -0.5625890E-01 | -0.1880536E-02 |
| 96 | 2.057723 | -3.394780 | -1.461015 | 0.3274587E+00 | -0.1631072E+01 | 0.5747275E+01 | -0.6572556E+01 | 0.4444727E-02 | 0.1748343E+00 | -0.7574367E+00 | -0.5826023E+00 |
| 97 | 3.151630 | -10.060597 | -1.574519 | 0.1068866E+00 | 0.4026490E+00 | 0.5462337E+00 | 0.4119949E+01 | 0.1030882E+00 | 0.1362287E+00 | -0.1717952E+00 | -0.3556646E-01 |
| 98 | 3.204991 | -9.939689 | -0.086316 | 0.2038231E+00 | 0.8143453E+00 | 0.2325208E+01 | 0.5973471E+01 | 0.1205947E-01 | 0.3384104E+00 | -0.4732344E+00 | -0.1348240E+00 |
| 100 | 2.820574 | -7.121407 | -0.027293 | 0.6906988E-01 | 0.1343598E+00 | 0.2034620E+00 | 0.5963370E+01 | 0.4715253E-02 | 0.5577817E-01 | -0.7796640E-01 | -0.2218823E-01 |
| 101 | 3.449267 | -5.246434 | -3.073790 | 0.1180725E+00 | 0.4038004E+00 | 0.6283283E+00 | 0.4849469E+01 | 0.1014410E+00 | 0.1488925E+00 | -0.1968348E+00 | -0.4794237E-01 |
| 103 | 3.377349 | -5.365343 | -0.324958 | 0.3125347E+00 | -0.1635771E+01 | 0.5540258E+01 | -0.6063468E+01 | 0.1318276E-01 | 0.1406400E+00 | -0.6902228E+00 | -0.5495828E+00 |
| 105 | 4.493060 | -6.215497 | -0.787647 | 0.6135408E-01 | 0.2377866E+00 | 0.1616419E+00 | 0.2765869E+01 | 0.2140157E-01 | 0.6703471E-01 | -0.7462276E-01 | -0.7588053E-02 |
| 106 | 5.409848 | -5.501662 | -4.140258 | 0.2368681E-01 | 0.7714367E-01 | 0.2090584E-01 | 0.1745113E+01 | 0.3862627E-01 | 0.1846663E-01 | -0.1764734E-01 | 0.8192867E-03 |
| 108 | 5.143212 | -5.489824 | -1.797649 | 0.1232106E+00 | 0.5066590E+00 | 0.7958247E+00 | 0.4149325E+01 | 0.1094401E+00 | 0.1720387E+00 | -0.2174127E+00 | -0.4537395E-01 |
| 110 | 4.292409 | -4.411194 | -2.634760 | 0.8842607E-01 | 0.3136275E+00 | 0.3366615E+00 | 0.3856259E+01 | 0.4900522E-01 | 0.1026641E+00 | -0.1269214E+00 | -0.2425725E-01 |
| 111 | 5.998783 | -6.469156 | -1.014463 | 0.2121557E+00 | 0.8797224E+00 | 0.2614359E+01 | 0.5911422E+01 | 0.1254219E-01 | 0.3633042E+00 | -0.5066778E+00 | -0.1433736E+00 |
| 112 | 0.592453 | -2.811755 | -6.083232 | 0.2098373E+00 | 0.8496421E+00 | 0.2502321E+01 | 0.6009640E+01 | 0.2317540E-01 | 0.3543588E+00 | -0.4963071E+00 | -0.1419483E+00 |
| 113 | 0.525219 | -2.335791 | -3.253977 | 0.4865859E-01 | 0.1311553E+00 | 0.1006820E+00 | 0.3407427E+01 | 0.6567404E-02 | 0.4048014E-01 | -0.4817145E-01 | -0.7691313E-02 |
| 114 | 1.957290 | -7.900198 | -3.285865 | 0.1776834E+00 | 0.7357570E+00 | 0.1770307E+01 | 0.5259651E+01 | 0.2110472E-01 | 0.2838689E+00 | -0.3837985E+00 | -0.9992962E-01 |
| 116 | 1.522562 | -7.220067 | -0.768620 | 0.3826856E-01 | 0.1125379E+00 | 0.6002359E-01 | 0.2661038E+01 | 0.6828794E-03 | 0.3123414E-01 | -0.3433380E-01 | -0.3099661E-02 |
| 117 | 2.135812 | -1.170182 | -2.829502 | 0.1146726E+00 | 0.4403227E+00 | 0.6507322E+00 | 0.4235857E+01 | 0.9047669E-01 | 0.1511015E+00 | -0.1921222E+00 | -0.4102077E-01 |
| 118 | 2.441486 | -7.414188 | -4.645190 | 0.2072057E+00 | 0.8019674E+00 | 0.2344792E+01 | 0.6234368E+01 | 0.6116371E-02 | 0.3419846E+00 | -0.4834773E+00 | -0.1414927E+00 |
| 119 | 2.690715 | -1.812413 | -3.935503 | 0.5434706E-01 | 0.2224579E+00 | 0.1284460E+00 | 0.2415417E+01 | 0.1045983E-01 | 0.5946500E-01 | -0.6331554E-01 | -0.3850534E-02 |
| 121 | 4.950501 | -2.488326 | -2.082499 | 0.6682708E-01 | 0.2665601E+00 | 0.1999734E+00 | 0.2844934E+01 | 0.3833011E-01 | 0.7602442E-01 | -0.8540883E-01 | -0.9384408E-02 |
| 124 | 3.519430 | -1.646041 | -3.027995 | 0.8515828E-01 | 0.3405772E+00 | 0.3475612E+00 | 0.3335101E+01 | 0.4588281E-01 | 0.1040904E+00 | -0.1230364E+00 | -0.1894605E-01 |
| 125 | 3.821736 | -0.748476 | -3.986056 | 0.1113929E+00 | 0.4254989E+00 | 0.6087815E+00 | 0.4176481E+01 | 0.1233809E+00 | 0.1449618E+00 | -0.1835489E+00 | -0.3858711E-01 |
| 127 | 2.638151 | -4.672123 | -3.807380 | 0.1276789E+00 | 0.4465990E+00 | 0.7603364E+00 | 0.4995292E+01 | 0.1299021E+00 | 0.1673870E+00 | -0.2231243E+00 | -0.5573726E-01 |
| 129 | 5.164333 | -2.622263 | -0.729018 | 0.1262244E+00 | 0.4701426E+00 | 0.7902383E+00 | 0.4655387E+01 | 0.1137370E+00 | 0.1695528E+00 | -0.2215699E+00 | -0.5201711E-01 |
| 130 | 6.232775 | -3.240136 | -3.690756 | 0.3273814E+00 | -0.1655784E+01 | 0.5918007E+01 | -0.6471916E+01 | 0.9371659E-02 | 0.1705399E+00 | -0.7550257E+00 | -0.5844858E+00 |
| 131 | 6.634395 | -2.923663 | -0.966748 | 0.2100330E+00 | 0.8538932E+00 | 0.2518398E+01 | 0.5989017E+01 | 0.1792280E-01 | 0.3553981E+00 | -0.4973228E+00 | -0.1419248E+00 |
| 132 | 6.276764 | -2.644828 | -2.429762 | 0.1145651E+00 | 0.4291386E+00 | 0.6385438E+00 | 0.4339466E+01 | 0.9485942E-01 | 0.1491161E+00 | -0.1909476E+00 | -0.4183147E-01 |
| 133 | 1.152775 | -5.556635 | -1.648954 | 0.3051526E+00 | -0.1529463E+01 | 0.5168835E+01 | -0.6231645E+01 | 0.1862535E-01 | 0.1422174E+00 | -0.6668005E+00 | -0.5245831E+00 |
| 134 | 1.907952 | -6.057484 | -4.044623 | 0.9363120E-01 | 0.3667965E+00 | 0.4216292E+00 | 0.3627067E+01 | 0.6024710E-01 | 0.1165659E+00 | -0.1414327E+00 | -0.2486677E-01 |
| 135 | 2.442972 | -0.333617 | -4.075710 | 0.2086557E+00 | 0.8529190E+00 | 0.2502018E+01 | 0.5930470E+01 | 0.3133850E-01 | 0.3529119E+00 | -0.4925941E+00 | -0.1396822E+00 |
| 136 | 2.898459 | -4.152497 | -2.361665 | 0.6475539E-01 | 0.2379692E+00 | 0.1700976E+00 | 0.3023795E+01 | 0.5723008E-01 | 0.6964362E-01 | -0.7979493E-01 | -0.1015132E-01 |
| 137 | 2.951813 | -3.474825 | -3.938164 | 0.1049294E+00 | 0.3877397E+00 | 0.5106015E+00 | 0.4148600E+01 | 0.1190965E+00 | 0.1316473E+00 | -0.1663597E+00 | -0.3471239E-01 |
| 138 | 3.570524 | -4.493002 | -5.540751 | 0.9604859E-02 | 0.3475994E-01 | 0.2442065E-02 | 0.8603711E+00 | 0.4534799E+00 | 0.7039425E-02 | -0.5388865E-02 | 0.1650559E-02 |
| 139 | 4.171472 | -4.377568 | -4.026617 | 0.1969335E+00 | 0.7906830E+00 | 0.2172327E+01 | 0.5809564E+01 | 0.1327428E-01 | 0.3231773E+00 | -0.4486838E+00 | -0.1255066E+00 |
| 140 | 3.779772 | -3.285901 | -3.006200 | 0.1193705E+00 | 0.4309638E+00 | 0.6668958E+00 | 0.4627370E+01 | 0.1056376E+00 | 0.1549202E+00 | -0.2020994E+00 | -0.4717921E-01 |
| 142 | 4.900616 | -7.381428 | -1.451766 | 0.1921325E+00 | 0.7956446E+00 | 0.2091091E+01 | 0.5540669E+01 | 0.5490447E-01 | 0.3162909E+00 | -0.4336707E+00 | -0.1173798E+00 |
| 143 | 5.102559 | -1.185238 | -4.246892 | 0.3316301E+00 | -0.1672331E+01 | 0.6054782E+01 | -0.6547078E+01 | 0.9115812E-02 | 0.1774816E+00 | -0.7730459E+00 | -0.5955643E+00 |
| 144 | 6.089556 | -1.600897 | -1.380806 | 0.2115166E+00 | 0.8682261E+00 | 0.2575446E+01 | 0.5959653E+01 | 0.1947219E-01 | 0.3603013E+00 | -0.5035461E+00 | -0.1432448E+00 |
| 145 | 1.710575 | -3.105699 | -4.910164 | 0.1143616E+00 | 0.4164582E+00 | 0.6193091E+00 | 0.4458361E+01 | 0.4703510E-01 | 0.1467731E+00 | -0.1894316E+00 | -0.4265853E-01 |
| 146 | 2.830220 | -4.510951 | -6.388652 | 0.3399754E+00 | -0.1651153E+01 | 0.6195772E+01 | -0.6911488E+01 | 0.6011713E-02 | 0.2003047E+00 | -0.8133977E+00 | -0.6130930E+00 |
| 147 | 0.254918 | -4.249736 | -5.674195 | 0.1311691E+00 | 0.4970993E+00 | 0.8721155E+00 | 0.4694141E+01 | 0.9235410E-01 | 0.1800771E+00 | -0.2358795E+00 | -0.5580231E-01 |
| 148 | 0.344096 | -3.151846 | -4.649509 | 0.1874749E+00 | 0.7835874E+00 | 0.2016498E+01 | 0.5400464E+01 | 0.1955319E-01 | 0.3069202E+00 | -0.4179436E+00 | -0.1110234E+00 |
| 149 | 2.389567 | -8.683547 | -0.401085 | 0.1727948E+00 | 0.6673400E+00 | 0.1582113E+01 | 0.5535419E+01 | 0.1581763E-01 | 0.2651403E+00 | -0.3634456E+00 | -0.9830527E-01 |
| 150 | 3.268883 | -6.574726 | -0.002186 | 0.2845342E+00 | -0.1347215E+01 | 0.4432022E+01 | -0.6296036E+01 | 0.1504080E-01 | 0.1288856E+00 | -0.5945748E+00 | -0.4656893E+00 |
| 151 | 5.739698 | -6.618781 | -2.528865 | 0.1287513E+00 | 0.4905776E+00 | 0.8379414E+00 | 0.4611313E+01 | 0.1108339E+00 | 0.1760215E+00 | -0.2293987E+00 | -0.5337715E-01 |
| 152 | 5.875394 | -6.213101 | -3.802890 | 0.3225089E+00 | -0.1615084E+01 | 0.5678168E+01 | -0.6471240E+01 | 0.6208679E-02 | 0.1663025E+00 | -0.7363762E+00 | -0.5700736E+00 |
| 153 | 3.917668 | -3.047065 | -0.390998 | 0.3187687E+00 | -0.1607631E+01 | 0.5616861E+01 | -0.6376068E+01 | 0.8374259E-02 | 0.1591601E+00 | -0.7202279E+00 | -0.5610678E+00 |
| 154 | 0.965371 | -1.934359 | -2.754456 | 0.3091654E+00 | -0.1513536E+01 | 0.5188775E+01 | -0.6435837E+01 | 0.6486267E-02 | 0.1536137E+00 | -0.6856114E+00 | -0.5319977E+00 |
| 155 | -0.135376 | -5.584530 | -5.501801 | 0.3023199E+00 | -0.1476741E+01 | 0.5009413E+01 | -0.6354579E+01 | 0.6879019E-02 | 0.1448793E+00 | -0.6589438E+00 | -0.5140645E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | 2.511289 | -6.379498 | -1.249769 | 0.4540671E-02 | 0.1866883E-01 | 0.1749358E-03 | 0.4595816E+00 | -0.9739979E+00 | 0.3468966E-02 | -0.2270724E-02 | 0.1198242E-02 |
| 61 | 1.857796 | -5.288177 | -2.590038 | 0.8984526E-02 | 0.3845778E-01 | 0.8777029E-03 | 0.6957516E+00 | -0.9180280E+00 | 0.7524508E-02 | -0.5434570E-02 | 0.2089938E-02 |
| 74 | 2.751375 | -7.159432 | -1.545959 | 0.4417019E-02 | 0.1790323E-01 | 0.2292383E-03 | 0.4576821E+00 | -0.7004219E+00 | 0.3325288E-02 | -0.2174768E-02 | 0.1150520E-02 |
| 84 | 5.194007 | -3.519005 | -3.248226 | 0.1165909E-01 | 0.4852869E-01 | 0.1100935E-02 | 0.8512473E+00 | -0.5742090E+00 | 0.9809361E-02 | -0.7486550E-02 | 0.2322811E-02 |
| 104 | 3.517527 | -5.202473 | -1.497711 | 0.1001887E-01 | 0.4525223E-01 | 0.8868105E-03 | 0.7090408E+00 | -0.6699275E+00 | 0.8878941E-02 | -0.6444825E-02 | 0.2434116E-02 |
| 128 | 3.926635 | -3.575023 | -1.440791 | 0.1098857E-01 | 0.4695389E-01 | 0.9088736E-03 | 0.7970948E+00 | -0.5602293E+00 | 0.9385094E-02 | -0.7031716E-02 | 0.2353378E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 137 | 1 | 18 | 2.059374 | 2.059603 | 28 |
| 2 | 119 | 1 | 42 | 2.317039 | 2.317547 | 27 |
| 3 | 145 | 1 | 43 | 2.022209 | 2.022481 | 25 |
| 4 | 113 | 2 | 29 | 1.669982 | 1.670797 | 24 |
| 5 | 148 | 2 | 43 | 1.810415 | 1.810698 | 23 |
| 6 | 147 | 3 | 43 | 1.960829 | 1.961915 | 23 |
| 7 | 155 | 3 | 51 | 1.013689 | 1.013798 | 18 |
| 8 | 112 | 4 | 43 | 1.764098 | 1.764139 | 22 |
| 9 | 127 | 5 | 18 | 1.984883 | 1.984974 | 23 |
| 10 | 90 | 5 | 43 | 2.286752 | 2.287117 | 27 |
| 11 | 134 | 5 | 44 | 2.098982 | 2.099269 | 26 |
| 12 | 118 | 6 | 44 | 1.771190 | 1.771219 | 23 |
| 13 | 55 | 7 | 22 | 0.998996 | 0.999099 | 19 |
| 14 | 54 | 7 | 44 | 2.647098 | 2.647438 | 29 |
| 15 | 133 | 7 | 49 | 1.014241 | 1.014337 | 19 |
| 16 | 53 | 8 | 44 | 1.811808 | 1.812122 | 24 |
| 17 | 88 | 8 | 51 | 1.649989 | 1.650244 | 25 |
| 18 | 94 | 9 | 20 | 2.338619 | 2.338929 | 27 |
| 19 | 93 | 9 | 32 | 2.010580 | 2.417526 | 29 |
| 20 | 114 | 9 | 44 | 1.826001 | 1.826475 | 25 |
| 21 | 101 | 10 | 18 | 2.020830 | 2.020903 | 25 |
| 22 | 76 | 10 | 40 | 2.221808 | 2.221978 | 29 |
| 23 | 65 | 10 | 44 | 2.101407 | 2.101701 | 25 |
| 24 | 139 | 11 | 18 | 1.793129 | 1.793302 | 24 |
| 25 | 80 | 11 | 25 | 1.921561 | 1.926980 | 28 |
| 26 | 138 | 11 | 34 | 2.439138 | 2.486045 | 32 |
| 27 | 106 | 11 | 50 | 1.976598 | 1.984198 | 28 |
| 28 | 136 | 12 | 18 | 2.271442 | 2.271699 | 27 |
| 29 | 96 | 12 | 45 | 0.990180 | 0.990199 | 18 |
| 30 | 70 | 12 | 47 | 1.742941 | 1.746040 | 24 |
| 31 | 89 | 12 | 48 | 1.924751 | 1.925853 | 27 |
| 32 | 63 | 12 | 49 | 1.676992 | 1.677947 | 25 |
| 33 | 97 | 13 | 20 | 2.051017 | 2.051854 | 25 |
| 34 | 72 | 13 | 32 | 0.981486 | 0.981510 | 17 |
| 35 | 92 | 14 | 20 | 1.777022 | 1.777056 | 24 |
| 36 | 135 | 15 | 42 | 1.766886 | 1.767043 | 23 |
| 37 | 110 | 16 | 18 | 2.136631 | 2.136824 | 25 |
| 38 | 108 | 16 | 40 | 1.982386 | 1.982838 | 25 |
| 39 | 82 | 16 | 41 | 2.286118 | 2.286267 | 29 |
| 40 | 86 | 17 | 19 | 3.238435 | 3.248206 | 35 |
| 41 | 131 | 17 | 41 | 1.764430 | 1.764502 | 23 |
| 42 | 140 | 18 | 23 | 2.007586 | 2.007810 | 27 |
| 43 | 111 | 19 | 40 | 1.758918 | 1.759013 | 24 |
| 44 | 149 | 20 | 21 | 1.845839 | 1.846225 | 22 |
| 45 | 98 | 20 | 24 | 1.776492 | 1.776533 | 25 |
| 46 | 87 | 20 | 31 | 2.467174 | 2.467499 | 31 |
| 47 | 116 | 21 | 22 | 1.774714 | 1.775627 | 23 |
| 48 | 100 | 21 | 46 | 1.536670 | 1.537013 | 25 |
| 49 | 121 | 23 | 41 | 2.238292 | 2.238691 | 27 |
| 50 | 124 | 23 | 42 | 2.136609 | 2.136972 | 26 |
| 51 | 130 | 25 | 35 | 0.990076 | 0.990148 | 19 |
| 52 | 79 | 26 | 39 | 3.292550 | 3.313052 | 35 |
| 53 | 144 | 26 | 41 | 1.760700 | 1.760724 | 24 |
| 54 | 154 | 27 | 29 | 1.008826 | 1.008914 | 19 |
| 55 | 117 | 27 | 42 | 2.018736 | 2.019558 | 25 |
| 56 | 58 | 27 | 45 | 1.953497 | 1.960903 | 28 |
| 57 | 151 | 28 | 40 | 1.968898 | 1.969516 | 23 |
| 58 | 152 | 28 | 50 | 0.993766 | 0.993850 | 21 |
| 59 | 143 | 30 | 33 | 0.986340 | 0.986408 | 17 |
| 60 | 77 | 30 | 35 | 2.139685 | 2.141143 | 29 |
| 61 | 142 | 31 | 40 | 1.797717 | 1.798469 | 23 |
| 62 | 125 | 33 | 42 | 2.031512 | 2.032437 | 27 |
| 63 | 146 | 34 | 37 | 0.977927 | 0.977966 | 17 |
| 64 | 132 | 35 | 41 | 2.019056 | 2.020260 | 25 |
| 65 | 129 | 36 | 41 | 1.979596 | 1.980582 | 23 |
| 66 | 153 | 36 | 48 | 0.997761 | 0.997819 | 19 |
| 67 | 91 | 37 | 43 | 2.137067 | 2.138284 | 26 |
| 68 | 105 | 38 | 40 | 2.276748 | 2.277149 | 28 |
| 69 | 150 | 38 | 46 | 1.037059 | 1.037167 | 18 |
| 70 | 103 | 38 | 47 | 1.006856 | 1.006947 | 19 |
| 71 | 71 | 39 | 42 | 1.761924 | 1.761962 | 24 |
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