GENERAL INFO
| Title: | /Mo Mo07O31-12H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115608 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H12Mo7O31 |
| 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: | -8 |
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 | -223.6708 | eV |
| Kinetic Energy | -43.3183 | eV |
| Coulomb (Steric+OrbInt) Energy | 279.4280 | eV |
| XC Energy | -298.6566 | eV |
| Solvation | -81.8131 | eV |
| Total Bonding Energy | -368.0308 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000034342 |
| Orthogonalized Fragments: | 0.00022859004406 |
| SCF: | 0.00016054883278 |
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 |
|---|---|---|---|
| -116.04692794 | 188.46354313 | 114.40011323 | 249.14409983 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 300.26592290 | 602.89440966 | 269.13480877 | -611.63664662 | -509.15649499 | 311.37072372 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 5.884377 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.108 | 39.361 | 202.241 | 288.710 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 168.640 | 170.418 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 182.732 | 188.693 | |
| G (kJ.mol-1 // kcal.mol-1) | -35154.2 // -8402.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 2.546266 | -2.783495 | -4.377704 |
| O | -0.137086 | -2.955936 | -4.104457 |
| O | -0.346438 | -4.758020 | -6.246108 |
| O | 0.559341 | -2.123826 | -6.708290 |
| O | 1.835006 | -5.039962 | -4.132721 |
| O | 2.636906 | -7.615944 | -5.288126 |
| O | 0.783224 | -6.126172 | -1.502708 |
| O | 0.067154 | -7.184243 | -4.208345 |
| O | 2.012438 | -8.512329 | -2.669270 |
| O | 3.401324 | -6.136728 | -2.740063 |
| O | 4.737430 | -4.568973 | -4.610419 |
| O | 2.361310 | -3.964971 | -1.374536 |
| O | 3.586312 | -10.548187 | -2.379629 |
| O | 1.237610 | -10.449715 | -0.619074 |
| O | 2.162364 | 0.146699 | -4.762398 |
| O | 5.063658 | -4.581177 | -1.945431 |
| O | 7.066881 | -3.322747 | -0.307230 |
| O | 6.763756 | -6.503095 | -0.736841 |
| O | 2.280769 | -7.915927 | 0.031460 |
| O | 4.170048 | -2.438779 | -2.661285 |
| O | 3.840243 | -10.287974 | 0.372744 |
| O | 6.237188 | -0.791826 | -1.104672 |
| O | 1.322839 | -1.466126 | -2.452318 |
| O | 6.100326 | -6.697840 | -3.536071 |
| O | 4.657742 | -8.171641 | -1.425805 |
| O | 4.665042 | -0.770109 | -4.633875 |
| O | 6.775906 | -2.702201 | -3.091808 |
| O | 4.331964 | -2.682053 | -0.037843 |
| O | 2.416546 | -4.190916 | -6.720306 |
| O | 3.979808 | -6.010498 | 0.084303 |
| O | 3.366260 | 0.258892 | -2.202840 |
| Mo | 3.494724 | -4.206368 | -3.351274 |
| Mo | 2.739581 | -9.506993 | -0.794126 |
| Mo | 5.315946 | -6.524040 | -1.749089 |
| Mo | 5.838697 | -2.501617 | -1.286159 |
| Mo | 2.935862 | -0.847966 | -3.517383 |
| Mo | 0.756318 | -3.511024 | -5.598088 |
| Mo | 1.805062 | -7.071037 | -3.814637 |
| H | 1.310405 | -6.786457 | -0.972103 |
| H | 6.268970 | -3.383871 | -3.588396 |
| H | 0.788506 | -2.075024 | -3.065342 |
| H | 5.263351 | -1.405012 | -4.177365 |
| H | 3.322491 | -9.959858 | -3.119474 |
| H | 3.060624 | -4.567054 | -6.086969 |
| H | 1.899995 | -3.110877 | -1.577643 |
| H | 3.283117 | -6.785844 | 0.064310 |
| H | 3.495749 | -5.234977 | -0.295384 |
| H | 3.563176 | -3.135954 | -0.532899 |
| H | 1.353246 | -5.284379 | -1.474637 |
| H | 5.650082 | -5.974316 | -4.074319 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 50 |
| 3,-1 | 71 |
| 3,+1 | 25 |
| 3,+3 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.546266 | -2.783495 | -4.377704 | 0.3190949E+03 |
| 2 | -0.137086 | -2.955936 | -4.104457 | 0.3191871E+03 |
| 3 | -0.346438 | -4.758020 | -6.246108 | 0.3192731E+03 |
| 4 | 0.559341 | -2.123826 | -6.708290 | 0.3192578E+03 |
| 5 | 1.835006 | -5.039962 | -4.132721 | 0.3191074E+03 |
| 6 | 2.636906 | -7.615944 | -5.288126 | 0.3192931E+03 |
| 7 | 0.783224 | -6.126172 | -1.502708 | 0.3185570E+03 |
| 8 | 0.067154 | -7.184243 | -4.208345 | 0.3192936E+03 |
| 9 | 2.012438 | -8.512329 | -2.669270 | 0.3190873E+03 |
| 10 | 3.401324 | -6.136728 | -2.740063 | 0.3190441E+03 |
| 11 | 4.737430 | -4.568973 | -4.610419 | 0.3193179E+03 |
| 12 | 2.361310 | -3.964971 | -1.374536 | 0.3187447E+03 |
| 13 | 3.586312 | -10.548187 | -2.379629 | 0.3187926E+03 |
| 14 | 1.237610 | -10.449715 | -0.619074 | 0.3192814E+03 |
| 15 | 2.162364 | 0.146699 | -4.762398 | 0.3193499E+03 |
| 16 | 5.063658 | -4.581177 | -1.945431 | 0.3190754E+03 |
| 17 | 7.066881 | -3.322747 | -0.307230 | 0.3193504E+03 |
| 18 | 6.763756 | -6.503095 | -0.736841 | 0.3193775E+03 |
| 19 | 2.280769 | -7.915927 | 0.031460 | 0.3191251E+03 |
| 20 | 4.170048 | -2.438779 | -2.661285 | 0.3190355E+03 |
| 21 | 3.840243 | -10.287974 | 0.372744 | 0.3192852E+03 |
| 22 | 6.237188 | -0.791826 | -1.104672 | 0.3193568E+03 |
| 23 | 1.322839 | -1.466126 | -2.452318 | 0.3188031E+03 |
| 24 | 6.100326 | -6.697840 | -3.536071 | 0.3187892E+03 |
| 25 | 4.657742 | -8.171641 | -1.425805 | 0.3192907E+03 |
| 26 | 4.665042 | -0.770109 | -4.633875 | 0.3187866E+03 |
| 27 | 6.775906 | -2.702201 | -3.091808 | 0.3187743E+03 |
| 28 | 4.331964 | -2.682053 | -0.037843 | 0.3187945E+03 |
| 29 | 2.416546 | -4.190916 | -6.720306 | 0.3187214E+03 |
| 30 | 3.979808 | -6.010498 | 0.084303 | 0.3185956E+03 |
| 31 | 3.366260 | 0.258892 | -2.202840 | 0.3193584E+03 |
| 32 | 3.494724 | -4.206368 | -3.351274 | 0.1242810E+06 |
| 33 | 2.739581 | -9.506993 | -0.794126 | 0.1242823E+06 |
| 34 | 5.315946 | -6.524040 | -1.749089 | 0.1242816E+06 |
| 35 | 5.838697 | -2.501617 | -1.286159 | 0.1242820E+06 |
| 36 | 2.935862 | -0.847966 | -3.517383 | 0.1242819E+06 |
| 37 | 0.756318 | -3.511024 | -5.598088 | 0.1242821E+06 |
| 38 | 1.805062 | -7.071037 | -3.814637 | 0.1242822E+06 |
| 39 | 1.310405 | -6.786457 | -0.972103 | 0.4467269E+00 |
| 40 | 6.268970 | -3.383871 | -3.588396 | 0.4657742E+00 |
| 41 | 0.788506 | -2.075024 | -3.065342 | 0.4280441E+00 |
| 42 | 5.263351 | -1.405012 | -4.177365 | 0.4658647E+00 |
| 43 | 3.322491 | -9.959858 | -3.119474 | 0.4707844E+00 |
| 44 | 3.060624 | -4.567054 | -6.086969 | 0.4764049E+00 |
| 45 | 1.899995 | -3.110877 | -1.577643 | 0.4555969E+00 |
| 46 | 3.283117 | -6.785844 | 0.064310 | 0.4030783E+00 |
| 47 | 3.495749 | -5.234977 | -0.295384 | 0.4523330E+00 |
| 48 | 3.563176 | -3.135954 | -0.532899 | 0.4195223E+00 |
| 49 | 1.353246 | -5.284379 | -1.474637 | 0.4234958E+00 |
| 50 | 5.650082 | -5.974316 | -4.074319 | 0.4344600E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 51 | 1.684606 | -3.141522 | -4.962372 | 0.5962461E-01 | 0.2338880E+00 | 0.1526068E+00 | 0.2681110E+01 | 0.4106781E-01 | 0.6510963E-01 | -0.7174727E-01 | -0.6637638E-02 |
| 52 | 0.488740 | -2.356217 | -3.408739 | 0.5258875E-01 | 0.1324378E+00 | 0.1155994E+00 | 0.3840807E+01 | 0.9154610E-02 | 0.4326748E-01 | -0.5342551E-01 | -0.1015802E-01 |
| 53 | 0.874337 | -7.125628 | -4.020620 | 0.1993248E+00 | 0.8017139E+00 | 0.2225175E+01 | 0.5846051E+01 | 0.2733555E-01 | 0.3289049E+00 | -0.4573812E+00 | -0.1284764E+00 |
| 55 | 1.828367 | -6.005734 | -3.969630 | 0.1047960E+00 | 0.3985698E+00 | 0.5266807E+00 | 0.4027322E+01 | 0.7853697E-01 | 0.1333103E+00 | -0.1669782E+00 | -0.3366789E-01 |
| 57 | 3.724295 | -8.804692 | -1.125167 | 0.4079943E-01 | 0.1715146E+00 | 0.7043390E-01 | 0.1942684E+01 | 0.2384674E-01 | 0.4246905E-01 | -0.4205945E-01 | 0.4096044E-03 |
| 58 | 1.936368 | -10.010812 | -0.702321 | 0.2014751E+00 | 0.7922603E+00 | 0.2236708E+01 | 0.6022558E+01 | 0.5702845E-02 | 0.3308531E+00 | -0.4636412E+00 | -0.1327880E+00 |
| 59 | 2.370544 | -8.979443 | -1.770741 | 0.6301358E-01 | 0.2670509E+00 | 0.1888900E+00 | 0.2574795E+01 | 0.4880437E-02 | 0.7315854E-01 | -0.7955435E-01 | -0.6395814E-02 |
| 62 | 1.718413 | -2.536045 | -1.900997 | 0.2691775E-01 | 0.8417962E-01 | 0.2609339E-01 | 0.1979114E+01 | 0.1504780E-01 | 0.2097165E-01 | -0.2089839E-01 | 0.7325724E-04 |
| 66 | 4.317483 | -6.319863 | -2.263618 | 0.7426183E-01 | 0.3130225E+00 | 0.2660234E+00 | 0.2888332E+01 | 0.3978281E-01 | 0.8984177E-01 | -0.1014279E+00 | -0.1158616E-01 |
| 67 | 3.089409 | -4.771399 | -0.665690 | 0.1991988E-01 | 0.7277944E-01 | 0.1570078E-01 | 0.1385955E+01 | 0.3706183E-01 | 0.1633278E-01 | -0.1447071E-01 | 0.1862077E-02 |
| 68 | 4.162004 | -4.403894 | -4.017242 | 0.1907201E+00 | 0.7643337E+00 | 0.2021699E+01 | 0.5697148E+01 | 0.1553946E-01 | 0.3088274E+00 | -0.4265713E+00 | -0.1177440E+00 |
| 69 | 4.305291 | -4.404838 | -2.611080 | 0.8752146E-01 | 0.3134904E+00 | 0.3311934E+00 | 0.3792392E+01 | 0.4902078E-01 | 0.1017850E+00 | -0.1251974E+00 | -0.2341240E-01 |
| 71 | 2.621367 | -4.647852 | -3.757975 | 0.1184448E+00 | 0.4188076E+00 | 0.6469029E+00 | 0.4700300E+01 | 0.1265755E+00 | 0.1518230E+00 | -0.1989441E+00 | -0.4712108E-01 |
| 72 | 4.761936 | -0.379062 | -1.694358 | 0.5353095E-02 | 0.1962216E-01 | 0.6704246E-03 | 0.5752738E+00 | 0.4198277E+00 | 0.3740698E-02 | -0.2575856E-02 | 0.1164842E-02 |
| 74 | 5.334911 | -5.497457 | -4.232199 | 0.4013406E-01 | 0.1121025E+00 | 0.6397791E-01 | 0.2891921E+01 | 0.1896054E-01 | 0.3219173E-01 | -0.3635783E-01 | -0.4166108E-02 |
| 75 | 5.170108 | -5.500135 | -1.848162 | 0.1279718E+00 | 0.5163715E+00 | 0.8507728E+00 | 0.4336853E+01 | 0.1034728E+00 | 0.1793714E+00 | -0.2296499E+00 | -0.5027850E-01 |
| 76 | 4.618370 | -6.255322 | -0.816587 | 0.5446576E-01 | 0.2123764E+00 | 0.1232462E+00 | 0.2539294E+01 | 0.3355213E-01 | 0.5786631E-01 | -0.6263853E-01 | -0.4772220E-02 |
| 79 | 5.439171 | -3.581937 | -1.629633 | 0.5392746E-01 | 0.2251204E+00 | 0.1295553E+00 | 0.2356215E+01 | 0.1747554E-01 | 0.5962140E-01 | -0.6296270E-01 | -0.3341300E-02 |
| 80 | 5.791970 | -1.875219 | -3.751389 | 0.1330954E-01 | 0.4545441E-01 | 0.5230451E-02 | 0.1133206E+01 | 0.1853580E+00 | 0.9721953E-02 | -0.8080302E-02 | 0.1641651E-02 |
| 81 | 6.309021 | -2.624394 | -2.240151 | 0.1083490E+00 | 0.4020837E+00 | 0.5590279E+00 | 0.4220253E+01 | 0.9532281E-01 | 0.1377179E+00 | -0.1749149E+00 | -0.3719698E-01 |
| 83 | 6.051241 | -1.586984 | -1.191674 | 0.2091956E+00 | 0.8547185E+00 | 0.2504467E+01 | 0.5943528E+01 | 0.1658634E-01 | 0.3541215E+00 | -0.4945634E+00 | -0.1404419E+00 |
| 85 | 1.413591 | -1.083484 | -5.646338 | 0.4285836E-02 | 0.1475553E-01 | 0.3761329E-03 | 0.5281017E+00 | 0.5687454E+00 | 0.2783940E-02 | -0.1878996E-02 | 0.9049435E-03 |
| 86 | 0.909811 | -1.938477 | -2.929147 | 0.3033037E+00 | -0.1471634E+01 | 0.4974774E+01 | -0.6411250E+01 | 0.6257000E-02 | 0.1478533E+00 | -0.6636150E+00 | -0.5157618E+00 |
| 89 | 1.296791 | -6.590688 | -2.632525 | 0.2366534E-01 | 0.8767069E-01 | 0.1644435E-01 | 0.1533251E+01 | 0.2113348E-01 | 0.2021266E-01 | -0.1850765E-01 | 0.1705010E-02 |
| 90 | 1.924006 | -7.825359 | -3.190421 | 0.1656458E+00 | 0.6887227E+00 | 0.1526580E+01 | 0.4998842E+01 | 0.2300717E-01 | 0.2582378E+00 | -0.3442949E+00 | -0.8605709E-01 |
| 92 | 2.087709 | -1.189554 | -2.973139 | 0.1120837E+00 | 0.4298139E+00 | 0.6157306E+00 | 0.4177378E+01 | 0.1011615E+00 | 0.1464480E+00 | -0.1854424E+00 | -0.3899447E-01 |
| 93 | 2.526707 | -0.317944 | -4.187556 | 0.2058694E+00 | 0.8534527E+00 | 0.2458374E+01 | 0.5795442E+01 | 0.2008830E-01 | 0.3483311E+00 | -0.4832990E+00 | -0.1349679E+00 |
| 95 | 3.848416 | -0.826816 | -4.090860 | 0.1045500E+00 | 0.3972904E+00 | 0.5246100E+00 | 0.4024502E+01 | 0.1211900E+00 | 0.1328357E+00 | -0.1663489E+00 | -0.3351313E-01 |
| 96 | 3.165273 | -0.260801 | -2.809483 | 0.2060134E+00 | 0.8491024E+00 | 0.2450079E+01 | 0.5831927E+01 | 0.2458475E-01 | 0.3478464E+00 | -0.4834171E+00 | -0.1355708E+00 |
| 98 | 5.662863 | -3.787330 | -3.918847 | 0.1509821E-01 | 0.5242699E-01 | 0.7332233E-02 | 0.1212274E+01 | 0.1298187E+00 | 0.1138599E-01 | -0.9665239E-02 | 0.1720755E-02 |
| 101 | 5.717825 | -6.602423 | -2.694227 | 0.1317416E+00 | 0.5022836E+00 | 0.8789192E+00 | 0.4679533E+01 | 0.1030541E+00 | 0.1816495E+00 | -0.2377280E+00 | -0.5607856E-01 |
| 102 | 6.087232 | -6.509921 | -1.205053 | 0.2078518E+00 | 0.8706036E+00 | 0.2519763E+01 | 0.5772744E+01 | 0.1221880E-01 | 0.3545078E+00 | -0.4913646E+00 | -0.1368569E+00 |
| 104 | 5.750732 | -6.137313 | -3.950937 | 0.3085318E+00 | -0.1504962E+01 | 0.5127267E+01 | -0.6450412E+01 | 0.5224089E-02 | 0.1536574E+00 | -0.6835553E+00 | -0.5298979E+00 |
| 105 | 6.384364 | -3.228250 | -3.473879 | 0.3337584E+00 | -0.1675544E+01 | 0.6101080E+01 | -0.6604568E+01 | 0.1000052E-01 | 0.1818362E+00 | -0.7825584E+00 | -0.6007222E+00 |
| 106 | 6.493924 | -2.946992 | -0.764663 | 0.2059789E+00 | 0.8376520E+00 | 0.2414944E+01 | 0.5909998E+01 | 0.2060390E-01 | 0.3458804E+00 | -0.4823478E+00 | -0.1364674E+00 |
| 109 | 0.169714 | -4.181260 | -5.943102 | 0.1990967E+00 | 0.7891990E+00 | 0.2196673E+01 | 0.5927436E+01 | 0.1635877E-02 | 0.3264468E+00 | -0.4555938E+00 | -0.1291470E+00 |
| 111 | 2.809332 | -9.459595 | -2.676622 | 0.2847698E-01 | 0.1180907E+00 | 0.2521982E-01 | 0.1549604E+01 | 0.2896246E+01 | 0.2730652E-01 | -0.2509037E-01 | 0.2216149E-02 |
| 113 | 3.383040 | -10.095354 | -2.949887 | 0.3362323E+00 | -0.1662719E+01 | 0.6158687E+01 | -0.6737932E+01 | 0.8723244E-02 | 0.1896838E+00 | -0.7950474E+00 | -0.6053636E+00 |
| 114 | 6.847055 | -4.895964 | -0.583098 | 0.5518159E-02 | 0.2026833E-01 | 0.7326960E-03 | 0.5858487E+00 | 0.4444912E+00 | 0.3872813E-02 | -0.2678543E-02 | 0.1194270E-02 |
| 115 | -0.073947 | -5.944123 | -5.202566 | 0.5993919E-02 | 0.2151166E-01 | 0.8505469E-03 | 0.6335643E+00 | 0.2303886E+00 | 0.4153152E-02 | -0.2928390E-02 | 0.1224762E-02 |
| 116 | 0.291118 | -3.215375 | -4.795070 | 0.1805918E+00 | 0.7161568E+00 | 0.1778085E+01 | 0.5551815E+01 | 0.2568611E-01 | 0.2850249E+00 | -0.3910106E+00 | -0.1059857E+00 |
| 117 | 0.654553 | -2.769422 | -6.191919 | 0.1983143E+00 | 0.7876341E+00 | 0.2182367E+01 | 0.5900362E+01 | 0.2562064E-02 | 0.3249109E+00 | -0.4529133E+00 | -0.1280024E+00 |
| 118 | 2.976680 | -7.134650 | 0.050255 | 0.7391584E-01 | 0.1331775E+00 | 0.2336730E+00 | 0.6736145E+01 | 0.3315422E-02 | 0.5957555E-01 | -0.8585672E-01 | -0.2628117E-01 |
| 119 | 2.634376 | -6.579198 | -3.252332 | 0.8453011E-01 | 0.3387842E+00 | 0.3419069E+00 | 0.3311634E+01 | 0.5036814E-01 | 0.1032111E+00 | -0.1217261E+00 | -0.1851504E-01 |
| 120 | 3.439362 | -5.219972 | -3.027059 | 0.1168407E+00 | 0.3956074E+00 | 0.6062970E+00 | 0.4864137E+01 | 0.9857609E-01 | 0.1461133E+00 | -0.1933247E+00 | -0.4721141E-01 |
| 121 | 3.602136 | -5.408373 | -0.210830 | 0.3295544E+00 | -0.1750616E+01 | 0.6187658E+01 | -0.6189194E+01 | 0.1360147E-01 | 0.1596849E+00 | -0.7570239E+00 | -0.5973389E+00 |
| 122 | 4.966930 | -2.481578 | -2.003699 | 0.8043892E-01 | 0.3175304E+00 | 0.3017165E+00 | 0.3252906E+01 | 0.3389679E-01 | 0.9595910E-01 | -0.1125356E+00 | -0.1657649E-01 |
| 123 | 1.638918 | -3.872696 | -6.156735 | 0.9118020E-01 | 0.3509858E+00 | 0.3900850E+00 | 0.3626529E+01 | 0.8981995E-01 | 0.1115335E+00 | -0.1353205E+00 | -0.2378703E-01 |
| 124 | 3.332212 | -9.923923 | -0.174277 | 0.1998929E+00 | 0.8074150E+00 | 0.2251269E+01 | 0.5832375E+01 | 0.1245326E-01 | 0.3307836E+00 | -0.4597135E+00 | -0.1289299E+00 |
| 125 | 2.732954 | -1.862672 | -3.956890 | 0.8262766E-01 | 0.3255834E+00 | 0.3189229E+00 | 0.3317621E+01 | 0.3922971E-01 | 0.9927065E-01 | -0.1171455E+00 | -0.1787481E-01 |
| 126 | 3.436197 | -6.612392 | 0.067599 | 0.2796831E+00 | -0.1297296E+01 | 0.4257491E+01 | -0.6353568E+01 | 0.1651166E-01 | 0.1272198E+00 | -0.5787636E+00 | -0.4515438E+00 |
| 127 | 3.629484 | -4.517701 | -5.488992 | 0.1435385E-01 | 0.5041371E-01 | 0.6333814E-02 | 0.1158809E+01 | 0.2329874E+00 | 0.1083645E-01 | -0.9069466E-02 | 0.1766981E-02 |
| 129 | 1.641118 | -7.167169 | -0.633002 | 0.3643542E-01 | 0.1087671E+00 | 0.5388480E-01 | 0.2537008E+01 | 0.4558868E-02 | 0.2962548E-01 | -0.3205918E-01 | -0.2433700E-02 |
| 130 | 2.249958 | -7.362269 | -4.603209 | 0.2037581E+00 | 0.7865152E+00 | 0.2255459E+01 | 0.6181551E+01 | 0.9253838E-02 | 0.3336644E+00 | -0.4706999E+00 | -0.1370356E+00 |
| 131 | 2.910094 | -4.075415 | -2.330518 | 0.6183069E-01 | 0.2265106E+00 | 0.1523662E+00 | 0.2941246E+01 | 0.4916861E-01 | 0.6551108E-01 | -0.7439451E-01 | -0.8883426E-02 |
| 132 | 2.988390 | -3.456340 | -3.885074 | 0.1232810E+00 | 0.4537392E+00 | 0.7262680E+00 | 0.4637675E+01 | 0.1358399E+00 | 0.1633022E+00 | -0.2131695E+00 | -0.4986737E-01 |
| 133 | 3.176920 | -3.411174 | -0.802036 | 0.5075036E-01 | 0.1168266E+00 | 0.9808422E-01 | 0.4103331E+01 | 0.5530010E-02 | 0.3944520E-01 | -0.4968374E-01 | -0.1023854E-01 |
| 135 | 3.849019 | -3.277467 | -2.984975 | 0.1179212E+00 | 0.4233535E+00 | 0.6460985E+00 | 0.4615617E+01 | 0.1053587E+00 | 0.1519772E+00 | -0.1981159E+00 | -0.4613878E-01 |
| 136 | 5.031346 | -2.607676 | -0.646771 | 0.1304052E+00 | 0.4904153E+00 | 0.8545854E+00 | 0.4712021E+01 | 0.1067868E+00 | 0.1780212E+00 | -0.2334385E+00 | -0.5541734E-01 |
| 137 | 3.583285 | -1.676389 | -3.076327 | 0.7495589E-01 | 0.3050951E+00 | 0.2651766E+00 | 0.3009684E+01 | 0.4009498E-01 | 0.8910918E-01 | -0.1019446E+00 | -0.1283540E-01 |
| 138 | 3.735878 | -3.034266 | -0.423085 | 0.2961244E+00 | -0.1418735E+01 | 0.4739579E+01 | -0.6390020E+01 | 0.7999493E-02 | 0.1412836E+00 | -0.6372509E+00 | -0.4959674E+00 |
| 139 | 4.944826 | -7.395469 | -1.569469 | 0.1894840E+00 | 0.7800016E+00 | 0.2020203E+01 | 0.5522535E+01 | 0.5567606E-01 | 0.3094830E+00 | -0.4239657E+00 | -0.1144826E+00 |
| 140 | 1.318832 | -4.303479 | -4.847810 | 0.4721091E-01 | 0.1875073E+00 | 0.9114732E-01 | 0.2266378E+01 | 0.2297352E-01 | 0.4895798E-01 | -0.5103914E-01 | -0.2081157E-02 |
| 141 | 1.671959 | -4.855211 | -1.437401 | 0.5193624E-01 | 0.1245650E+00 | 0.1106079E+00 | 0.3999459E+01 | 0.4335645E-01 | 0.4151887E-01 | -0.5189648E-01 | -0.1037761E-01 |
| 142 | 1.227828 | -5.471520 | -1.479058 | 0.3023196E+00 | -0.1506454E+01 | 0.5057200E+01 | -0.6229232E+01 | 0.1919858E-01 | 0.1399265E+00 | -0.6564664E+00 | -0.5165400E+00 |
| 143 | 5.126368 | -1.259816 | -4.281025 | 0.3338852E+00 | -0.1670890E+01 | 0.6092921E+01 | -0.6627156E+01 | 0.8198394E-02 | 0.1829037E+00 | -0.7835299E+00 | -0.6006262E+00 |
| 144 | 2.503098 | -8.652149 | -0.366194 | 0.1707419E+00 | 0.6666110E+00 | 0.1557026E+01 | 0.5432179E+01 | 0.1656930E-01 | 0.2619831E+00 | -0.3573134E+00 | -0.9533033E-01 |
| 145 | 1.193081 | -6.636848 | -1.090087 | 0.3216055E+00 | -0.1639191E+01 | 0.5743076E+01 | -0.6346329E+01 | 0.1822460E-01 | 0.1602534E+00 | -0.7303047E+00 | -0.5700512E+00 |
| 146 | 2.005367 | -3.306533 | -1.530601 | 0.3263839E+00 | -0.1604618E+01 | 0.5663925E+01 | -0.6644406E+01 | 0.2370259E-02 | 0.1768025E+00 | -0.7547595E+00 | -0.5779570E+00 |
| 148 | 3.179748 | -10.033026 | -1.637282 | 0.1008069E+00 | 0.3768899E+00 | 0.4750572E+00 | 0.3992232E+01 | 0.1016413E+00 | 0.1255080E+00 | -0.1567935E+00 | -0.3128550E-01 |
| 149 | 2.911405 | -4.480473 | -6.233618 | 0.3390543E+00 | -0.1670136E+01 | 0.6247169E+01 | -0.6802107E+01 | 0.8908632E-02 | 0.1949958E+00 | -0.8075255E+00 | -0.6125297E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | 3.353157 | -7.686151 | -2.241718 | 0.7847362E-02 | 0.3331239E-01 | 0.7790402E-03 | 0.6410326E+00 | -0.1315865E+01 | 0.6441829E-02 | -0.4555560E-02 | 0.1886269E-02 |
| 56 | 3.687672 | -7.494476 | -0.566024 | 0.1255776E-01 | 0.5460663E-01 | 0.2781078E-02 | 0.8561594E+00 | -0.1658995E+01 | 0.1104910E-01 | -0.8446551E-02 | 0.2602554E-02 |
| 60 | 2.580559 | -2.535793 | -2.317940 | 0.9696238E-02 | 0.3788133E-01 | 0.9029878E-03 | 0.8020351E+00 | -0.1214645E+01 | 0.7579478E-02 | -0.5688624E-02 | 0.1890854E-02 |
| 61 | 2.696413 | -6.808204 | -1.313083 | 0.4626847E-02 | 0.1833304E-01 | 0.2471286E-03 | 0.4828963E+00 | -0.1107208E+01 | 0.3424380E-02 | -0.2265500E-02 | 0.1158880E-02 |
| 63 | 1.569224 | -1.403118 | -5.388422 | 0.4039887E-02 | 0.1437689E-01 | 0.2032068E-03 | 0.4911682E+00 | -0.1799928E+01 | 0.2690376E-02 | -0.1786530E-02 | 0.9038461E-03 |
| 64 | 1.283212 | -2.484503 | -3.774941 | 0.1523315E-01 | 0.6463193E-01 | 0.3756405E-02 | 0.9980423E+00 | -0.1595814E+01 | 0.1345971E-01 | -0.1076144E-01 | 0.2698269E-02 |
| 70 | 2.428376 | -5.901140 | -0.804251 | 0.4396977E-02 | 0.1869900E-01 | 0.3022591E-03 | 0.4348956E+00 | -0.1477300E+01 | 0.3455339E-02 | -0.2235927E-02 | 0.1219412E-02 |
| 73 | 5.174591 | -5.355688 | -3.311430 | 0.1268142E-01 | 0.5387878E-01 | 0.1854382E-02 | 0.8820130E+00 | -0.1228636E+01 | 0.1095987E-01 | -0.8450046E-02 | 0.2509824E-02 |
| 77 | 4.316136 | -5.468749 | -2.324193 | 0.3892383E-01 | 0.1606465E+00 | 0.3691448E-01 | 0.1917643E+01 | -0.6499152E+01 | 0.3961037E-01 | -0.3905911E-01 | 0.5512648E-03 |
| 78 | 6.520431 | -4.820930 | -0.828138 | 0.5174087E-02 | 0.2030252E-01 | 0.4025078E-03 | 0.5253549E+00 | -0.1773414E+01 | 0.3828171E-02 | -0.2580712E-02 | 0.1247459E-02 |
| 82 | 5.455066 | -2.003534 | -3.490298 | 0.1161384E-01 | 0.4256146E-01 | 0.1579682E-02 | 0.9643237E+00 | -0.1539167E+01 | 0.8803703E-02 | -0.6967040E-02 | 0.1836662E-02 |
| 84 | 3.606059 | -3.058566 | -1.489420 | 0.1493554E-01 | 0.6388438E-01 | 0.3557896E-02 | 0.9770571E+00 | -0.1558959E+01 | 0.1324818E-01 | -0.1052526E-01 | 0.2722920E-02 |
| 88 | 1.716759 | -7.573811 | -1.495021 | 0.1020825E-01 | 0.4173420E-01 | 0.1619793E-02 | 0.7931827E+00 | -0.1651758E+01 | 0.8334986E-02 | -0.6236421E-02 | 0.2098565E-02 |
| 91 | 2.238768 | -5.470236 | -2.017979 | 0.1060295E-01 | 0.4503334E-01 | 0.1831481E-02 | 0.7830515E+00 | -0.1615376E+01 | 0.8974866E-02 | -0.6691397E-02 | 0.2283469E-02 |
| 94 | 4.657899 | -0.795303 | -1.863764 | 0.4958138E-02 | 0.1886970E-01 | 0.3326420E-03 | 0.5264767E+00 | -0.1679216E+01 | 0.3558886E-02 | -0.2400346E-02 | 0.1158539E-02 |
| 97 | 3.973555 | -3.746810 | -1.301935 | 0.1153960E-01 | 0.4989055E-01 | 0.1725023E-02 | 0.8139157E+00 | -0.1238852E+01 | 0.1000704E-01 | -0.7541437E-02 | 0.2465600E-02 |
| 99 | 5.464402 | -3.880660 | -3.317562 | 0.1089774E-01 | 0.4206375E-01 | 0.1262352E-02 | 0.8775381E+00 | -0.1324606E+01 | 0.8548647E-02 | -0.6581357E-02 | 0.1967290E-02 |
| 100 | 4.905004 | -3.331375 | -2.066055 | 0.3138460E-01 | 0.1251100E+00 | 0.1649923E-01 | 0.1719948E+01 | -0.1888954E+01 | 0.2981761E-01 | -0.2835773E-01 | 0.1459885E-02 |
| 107 | 1.780004 | -3.839200 | -4.631515 | 0.2892976E-01 | 0.1136776E+00 | 0.1137736E-01 | 0.1652644E+01 | -0.1553661E+01 | 0.2677414E-01 | -0.2512887E-01 | 0.1645273E-02 |
| 108 | 0.383671 | -5.693535 | -5.000950 | 0.5193211E-02 | 0.1981747E-01 | 0.3387379E-03 | 0.5415331E+00 | -0.1543664E+01 | 0.3750070E-02 | -0.2545773E-02 | 0.1204297E-02 |
| 110 | 3.108946 | -4.514846 | -5.110505 | 0.1110434E-01 | 0.3925295E-01 | 0.1258469E-02 | 0.9702763E+00 | -0.1461459E+01 | 0.8129084E-02 | -0.6444930E-02 | 0.1684154E-02 |
| 112 | 2.795093 | -9.477846 | -2.449135 | 0.2824022E-01 | 0.1162475E+00 | 0.1893931E-01 | 0.1552421E+01 | -0.4425590E+01 | 0.2689396E-01 | -0.2472605E-01 | 0.2167912E-02 |
| 128 | 2.510269 | -5.827149 | -3.495401 | 0.4115877E-01 | 0.1704291E+00 | 0.3602764E-01 | 0.1983841E+01 | -0.2590774E+01 | 0.4249252E-01 | -0.4237777E-01 | 0.1147469E-03 |
| 134 | 3.716085 | -4.723175 | -1.137408 | 0.9832263E-02 | 0.4085138E-01 | 0.1126639E-02 | 0.7611945E+00 | -0.1276458E+01 | 0.8104223E-02 | -0.5995602E-02 | 0.2108621E-02 |
| 147 | 3.274819 | -2.253808 | -3.503924 | 0.3672588E-01 | 0.1497739E+00 | 0.2390599E-01 | 0.1866941E+01 | -0.1921403E+01 | 0.3661312E-01 | -0.3578275E-01 | 0.8303641E-03 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 65 | 2.756664 | -7.033628 | -1.422704 | 0.4609858E-02 | 0.1852938E-01 | 0.2684568E-03 | 0.4748592E+00 | -0.7627407E+00 | 0.3454849E-02 | -0.2277352E-02 | 0.1177496E-02 |
| 87 | 3.975695 | -3.604154 | -1.419360 | 0.1145819E-01 | 0.5054897E-01 | 0.1229284E-02 | 0.7938912E+00 | -0.6907771E+00 | 0.1009693E-01 | -0.7556613E-02 | 0.2540315E-02 |
| 103 | 2.544080 | -6.030348 | -1.024551 | 0.4320028E-02 | 0.1795933E-01 | 0.1950304E-03 | 0.4396772E+00 | -0.6792305E+00 | 0.3322235E-02 | -0.2154637E-02 | 0.1167598E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 132 | 1 | 18 | 1.994417 | 1.994609 | 24 |
| 2 | 125 | 1 | 42 | 2.153650 | 2.153997 | 25 |
| 3 | 51 | 1 | 43 | 2.285290 | 2.285606 | 27 |
| 4 | 52 | 2 | 29 | 1.646963 | 1.647454 | 24 |
| 5 | 116 | 2 | 43 | 1.826807 | 1.827141 | 24 |
| 6 | 115 | 3 | 8 | 3.195324 | 3.200507 | 35 |
| 7 | 109 | 3 | 43 | 1.786338 | 1.786407 | 24 |
| 8 | 85 | 4 | 15 | 3.392855 | 3.408637 | 37 |
| 9 | 117 | 4 | 43 | 1.787644 | 1.787667 | 22 |
| 10 | 71 | 5 | 18 | 2.014994 | 2.015085 | 27 |
| 11 | 140 | 5 | 43 | 2.376661 | 2.376945 | 27 |
| 12 | 55 | 5 | 44 | 2.056050 | 2.056369 | 26 |
| 13 | 130 | 6 | 44 | 1.777656 | 1.777704 | 23 |
| 14 | 145 | 7 | 22 | 0.997717 | 0.997819 | 17 |
| 15 | 89 | 7 | 44 | 2.698506 | 2.698824 | 29 |
| 16 | 142 | 7 | 49 | 1.017019 | 1.017129 | 19 |
| 17 | 53 | 8 | 44 | 1.785538 | 1.785695 | 23 |
| 18 | 111 | 9 | 13 | 2.589535 | 2.748686 | 31 |
| 19 | 59 | 9 | 20 | 2.243716 | 2.244100 | 26 |
| 20 | 90 | 9 | 44 | 1.852618 | 1.853217 | 25 |
| 21 | 120 | 10 | 18 | 2.026966 | 2.027053 | 25 |
| 22 | 66 | 10 | 40 | 2.190392 | 2.190546 | 28 |
| 23 | 119 | 10 | 44 | 2.139087 | 2.139363 | 25 |
| 24 | 68 | 11 | 18 | 1.805892 | 1.806035 | 24 |
| 25 | 98 | 11 | 25 | 2.189660 | 2.200662 | 28 |
| 26 | 127 | 11 | 34 | 2.234253 | 2.253537 | 30 |
| 27 | 74 | 11 | 50 | 1.759353 | 1.763742 | 25 |
| 28 | 131 | 12 | 18 | 2.291374 | 2.291572 | 27 |
| 29 | 146 | 12 | 45 | 0.991736 | 0.991751 | 16 |
| 30 | 67 | 12 | 47 | 2.016046 | 2.021023 | 27 |
| 31 | 133 | 12 | 48 | 1.685261 | 1.685833 | 23 |
| 32 | 141 | 12 | 49 | 1.663446 | 1.663973 | 23 |
| 33 | 148 | 13 | 20 | 2.077224 | 2.077989 | 25 |
| 34 | 113 | 13 | 32 | 0.981378 | 0.981400 | 20 |
| 35 | 58 | 14 | 20 | 1.781933 | 1.781952 | 25 |
| 36 | 93 | 15 | 42 | 1.771361 | 1.771507 | 22 |
| 37 | 69 | 16 | 18 | 2.139726 | 2.139948 | 28 |
| 38 | 75 | 16 | 40 | 1.968989 | 1.969447 | 25 |
| 39 | 79 | 16 | 41 | 2.315144 | 2.315279 | 29 |
| 40 | 114 | 17 | 19 | 3.223517 | 3.231048 | 35 |
| 41 | 106 | 17 | 41 | 1.772284 | 1.772414 | 21 |
| 42 | 135 | 18 | 23 | 2.014080 | 2.014196 | 24 |
| 43 | 102 | 19 | 40 | 1.766703 | 1.766832 | 26 |
| 44 | 144 | 20 | 21 | 1.850294 | 1.850697 | 22 |
| 45 | 124 | 20 | 24 | 1.784089 | 1.784178 | 23 |
| 46 | 57 | 20 | 31 | 2.421059 | 2.421326 | 27 |
| 47 | 129 | 21 | 22 | 1.795675 | 1.796413 | 24 |
| 48 | 118 | 21 | 46 | 1.510916 | 1.511098 | 22 |
| 49 | 122 | 23 | 41 | 2.163171 | 2.163554 | 25 |
| 50 | 137 | 23 | 42 | 2.187877 | 2.188163 | 25 |
| 51 | 105 | 25 | 35 | 0.984001 | 0.984054 | 16 |
| 52 | 72 | 26 | 39 | 3.248417 | 3.262126 | 35 |
| 53 | 83 | 26 | 41 | 1.764970 | 1.764997 | 26 |
| 54 | 86 | 27 | 29 | 1.015906 | 1.015999 | 20 |
| 55 | 92 | 27 | 42 | 2.029367 | 2.030017 | 26 |
| 56 | 62 | 27 | 45 | 1.950223 | 1.955387 | 24 |
| 57 | 101 | 28 | 40 | 1.959277 | 1.959750 | 26 |
| 58 | 104 | 28 | 50 | 1.007928 | 1.007999 | 17 |
| 59 | 143 | 30 | 33 | 0.984620 | 0.984668 | 16 |
| 60 | 80 | 30 | 35 | 2.269131 | 2.272477 | 28 |
| 61 | 139 | 31 | 40 | 1.803422 | 1.804248 | 23 |
| 62 | 95 | 33 | 42 | 2.059776 | 2.060474 | 25 |
| 63 | 149 | 34 | 37 | 0.978485 | 0.978519 | 17 |
| 64 | 81 | 35 | 41 | 2.044251 | 2.045253 | 27 |
| 65 | 136 | 36 | 41 | 1.964967 | 1.965846 | 24 |
| 66 | 138 | 36 | 48 | 1.020853 | 1.020920 | 19 |
| 67 | 123 | 37 | 43 | 2.116125 | 2.117455 | 25 |
| 68 | 76 | 38 | 40 | 2.326008 | 2.326373 | 27 |
| 69 | 126 | 38 | 46 | 1.042564 | 1.042696 | 20 |
| 70 | 121 | 38 | 47 | 0.989903 | 0.990011 | 19 |
| 71 | 96 | 39 | 42 | 1.771553 | 1.771709 | 24 |
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