GENERAL INFO
| Title: | /Mo Mo07O31-14H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115567 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H14Mo7O31 |
| 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: | -6 |
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 | -232.7246 | eV |
| Kinetic Energy | -39.8960 | eV |
| Coulomb (Steric+OrbInt) Energy | 241.7475 | eV |
| XC Energy | -292.3569 | eV |
| Solvation | -45.6855 | eV |
| Total Bonding Energy | -368.9154 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000034408 |
| Orthogonalized Fragments: | 0.00024139206076 |
| SCF: | 0.00017006522798 |
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 |
|---|---|---|---|
| -86.34578044 | 143.90618490 | 80.68230867 | 186.21014683 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 242.20975294 | 450.29177193 | 192.48472925 | -512.02458199 | -349.10456494 | 269.81482905 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 6.498799 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.113 | 39.367 | 200.021 | 286.501 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 182.963 | 184.741 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 185.564 | 191.526 | |
| G (kJ.mol-1 // kcal.mol-1) | -35176.9 // -8407.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 2.495913 | -2.740096 | -4.246914 |
| O | -0.049150 | -3.132110 | -3.823802 |
| O | -0.140429 | -4.997249 | -6.005807 |
| O | 0.229524 | -2.222773 | -6.414464 |
| O | 2.067070 | -5.110414 | -4.236782 |
| O | 3.058801 | -7.698636 | -5.276079 |
| O | 0.856834 | -6.191885 | -1.908480 |
| O | 0.352395 | -7.207985 | -4.656584 |
| O | 2.056413 | -8.571235 | -2.789985 |
| O | 3.635954 | -6.211997 | -2.864266 |
| O | 4.781024 | -4.308654 | -4.764639 |
| O | 2.485462 | -4.029393 | -1.462986 |
| O | 3.573130 | -10.549867 | -2.059614 |
| O | 0.948138 | -10.382770 | -0.693052 |
| O | 1.652612 | 0.290162 | -4.344619 |
| O | 5.124331 | -4.559430 | -2.052030 |
| O | 7.114460 | -3.484900 | -0.431311 |
| O | 6.639813 | -6.194620 | -0.553189 |
| O | 2.035072 | -7.835521 | -0.092160 |
| O | 4.320825 | -2.352631 | -2.732192 |
| O | 3.355040 | -10.231696 | 0.710760 |
| O | 6.391836 | -0.860564 | -1.121914 |
| O | 1.353275 | -1.578358 | -2.173388 |
| O | 6.279844 | -7.088228 | -3.215741 |
| O | 4.658290 | -8.154807 | -1.054879 |
| O | 4.190722 | -0.605551 | -4.745998 |
| O | 6.919217 | -2.720843 | -3.158503 |
| O | 4.423564 | -2.648921 | -0.123166 |
| O | 2.433811 | -3.779009 | -6.684063 |
| O | 3.763253 | -5.890095 | -0.024893 |
| O | 3.346468 | 0.296419 | -2.102707 |
| Mo | 3.642352 | -4.233228 | -3.412181 |
| Mo | 2.498168 | -9.523138 | -0.670075 |
| Mo | 5.261089 | -6.576194 | -1.609861 |
| Mo | 5.819284 | -2.466996 | -1.482438 |
| Mo | 2.710029 | -0.725301 | -3.382785 |
| Mo | 0.857168 | -3.471358 | -5.347708 |
| Mo | 2.012010 | -7.168796 | -3.950065 |
| H | 1.246026 | -6.819822 | -1.228416 |
| H | 6.446740 | -3.340613 | -3.758586 |
| H | 0.782525 | -2.185220 | -2.747843 |
| H | 4.809133 | -1.328563 | -4.506333 |
| H | 3.416301 | -10.024218 | -2.874178 |
| H | 3.246950 | -4.021072 | -6.193514 |
| H | 1.987308 | -3.174904 | -1.544380 |
| H | 3.095482 | -6.673368 | -0.015275 |
| H | 3.253977 | -5.135241 | -0.456978 |
| H | 3.660980 | -3.172703 | -0.539320 |
| H | 1.376419 | -5.340040 | -1.768484 |
| H | 5.638139 | -7.196213 | -3.950597 |
| H | 0.052486 | -5.845598 | -5.478064 |
| H | 6.953302 | -4.471675 | -0.494832 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 52 |
| 3,+1 | 22 |
| 3,-1 | 69 |
| 3,+3 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.495913 | -2.740096 | -4.246914 | 0.3190297E+03 |
| 2 | -0.049150 | -3.132110 | -3.823802 | 0.3192840E+03 |
| 3 | -0.140429 | -4.997249 | -6.005807 | 0.3188033E+03 |
| 4 | 0.229524 | -2.222773 | -6.414464 | 0.3193920E+03 |
| 5 | 2.067070 | -5.110414 | -4.236782 | 0.3190420E+03 |
| 6 | 3.058801 | -7.698636 | -5.276079 | 0.3193449E+03 |
| 7 | 0.856834 | -6.191885 | -1.908480 | 0.3185712E+03 |
| 8 | 0.352395 | -7.207985 | -4.656584 | 0.3192416E+03 |
| 9 | 2.056413 | -8.571235 | -2.789985 | 0.3191733E+03 |
| 10 | 3.635954 | -6.211997 | -2.864266 | 0.3190234E+03 |
| 11 | 4.781024 | -4.308654 | -4.764639 | 0.3194322E+03 |
| 12 | 2.485462 | -4.029393 | -1.462986 | 0.3186928E+03 |
| 13 | 3.573130 | -10.549867 | -2.059614 | 0.3188032E+03 |
| 14 | 0.948138 | -10.382770 | -0.693052 | 0.3193180E+03 |
| 15 | 1.652612 | 0.290162 | -4.344619 | 0.3194139E+03 |
| 16 | 5.124331 | -4.559430 | -2.052030 | 0.3190228E+03 |
| 17 | 7.114460 | -3.484900 | -0.431311 | 0.3188257E+03 |
| 18 | 6.639813 | -6.194620 | -0.553189 | 0.3193765E+03 |
| 19 | 2.035072 | -7.835521 | -0.092160 | 0.3191376E+03 |
| 20 | 4.320825 | -2.352631 | -2.732192 | 0.3190899E+03 |
| 21 | 3.355040 | -10.231696 | 0.710760 | 0.3193223E+03 |
| 22 | 6.391836 | -0.860564 | -1.121914 | 0.3194668E+03 |
| 23 | 1.353275 | -1.578358 | -2.173388 | 0.3188216E+03 |
| 24 | 6.279844 | -7.088228 | -3.215741 | 0.3188010E+03 |
| 25 | 4.658290 | -8.154807 | -1.054879 | 0.3193773E+03 |
| 26 | 4.190722 | -0.605551 | -4.745998 | 0.3188106E+03 |
| 27 | 6.919217 | -2.720843 | -3.158503 | 0.3187995E+03 |
| 28 | 4.423564 | -2.648921 | -0.123166 | 0.3188441E+03 |
| 29 | 2.433811 | -3.779009 | -6.684063 | 0.3187649E+03 |
| 30 | 3.763253 | -5.890095 | -0.024893 | 0.3185721E+03 |
| 31 | 3.346468 | 0.296419 | -2.102707 | 0.3194141E+03 |
| 32 | 3.642352 | -4.233228 | -3.412181 | 0.1242810E+06 |
| 33 | 2.498168 | -9.523138 | -0.670075 | 0.1242824E+06 |
| 34 | 5.261089 | -6.576194 | -1.609861 | 0.1242816E+06 |
| 35 | 5.819284 | -2.466996 | -1.482438 | 0.1242819E+06 |
| 36 | 2.710029 | -0.725301 | -3.382785 | 0.1242821E+06 |
| 37 | 0.857168 | -3.471358 | -5.347708 | 0.1242819E+06 |
| 38 | 2.012010 | -7.168796 | -3.950065 | 0.1242821E+06 |
| 39 | 1.246026 | -6.819822 | -1.228416 | 0.4391879E+00 |
| 40 | 6.446740 | -3.340613 | -3.758586 | 0.4660861E+00 |
| 41 | 0.782525 | -2.185220 | -2.747843 | 0.4318315E+00 |
| 42 | 4.809133 | -1.328563 | -4.506333 | 0.4690576E+00 |
| 43 | 3.416301 | -10.024218 | -2.874178 | 0.4680720E+00 |
| 44 | 3.246950 | -4.021072 | -6.193514 | 0.4739946E+00 |
| 45 | 1.987308 | -3.174904 | -1.544380 | 0.4497860E+00 |
| 46 | 3.095482 | -6.673368 | -0.015275 | 0.4127509E+00 |
| 47 | 3.253977 | -5.135241 | -0.456978 | 0.4305010E+00 |
| 48 | 3.660980 | -3.172703 | -0.539320 | 0.4273699E+00 |
| 49 | 1.376419 | -5.340040 | -1.768484 | 0.4332882E+00 |
| 50 | 5.638139 | -7.196213 | -3.950597 | 0.4653503E+00 |
| 51 | 0.052486 | -5.845598 | -5.478064 | 0.4221055E+00 |
| 52 | 6.953302 | -4.471675 | -0.494832 | 0.4389028E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | 0.898666 | -5.671624 | -4.919611 | 0.1207932E-01 | 0.5249378E-01 | 0.2573531E-02 | 0.8347877E+00 | -0.1663082E+01 | 0.1057484E-01 | -0.8026244E-02 | 0.2548600E-02 |
| 56 | 1.940258 | -5.112140 | -2.657066 | 0.9650308E-02 | 0.3964702E-01 | 0.1238899E-02 | 0.7602759E+00 | -0.1420809E+01 | 0.7863782E-02 | -0.5815808E-02 | 0.2047974E-02 |
| 57 | 2.362494 | -5.500975 | -2.269181 | 0.9376145E-02 | 0.3941634E-01 | 0.1167645E-02 | 0.7288598E+00 | -0.1344091E+01 | 0.7766432E-02 | -0.5678778E-02 | 0.2087654E-02 |
| 58 | 2.261477 | -2.883534 | -2.654953 | 0.9710670E-02 | 0.3930598E-01 | 0.1082580E-02 | 0.7748837E+00 | -0.1312329E+01 | 0.7820062E-02 | -0.5813629E-02 | 0.2006433E-02 |
| 59 | 2.305709 | -5.970426 | -0.960585 | 0.5197530E-02 | 0.2280561E-01 | 0.4852989E-03 | 0.4712302E+00 | -0.1676110E+01 | 0.4248714E-02 | -0.2796025E-02 | 0.1452689E-02 |
| 62 | 3.270396 | -2.075422 | -3.413771 | 0.2893322E-01 | 0.1163348E+00 | 0.1285953E-01 | 0.1615220E+01 | -0.1677550E+01 | 0.2721855E-01 | -0.2535342E-01 | 0.1865137E-02 |
| 63 | 2.713608 | -5.954474 | -3.612210 | 0.3953848E-01 | 0.1646446E+00 | 0.3119952E-01 | 0.1920580E+01 | -0.2164064E+01 | 0.4061631E-01 | -0.4007147E-01 | 0.5448365E-03 |
| 67 | 3.414961 | -7.790606 | -2.147448 | 0.5969587E-02 | 0.2402629E-01 | 0.4324979E-03 | 0.5634216E+00 | -0.1377445E+01 | 0.4568421E-02 | -0.3130269E-02 | 0.1438152E-02 |
| 69 | 3.505792 | -7.485395 | -0.484437 | 0.1268705E-01 | 0.5475175E-01 | 0.2821886E-02 | 0.8685933E+00 | -0.1674867E+01 | 0.1110683E-01 | -0.8525730E-02 | 0.2581104E-02 |
| 75 | 4.067795 | -3.741023 | -1.335173 | 0.1203473E-01 | 0.5156732E-01 | 0.1923246E-02 | 0.8445638E+00 | -0.1320461E+01 | 0.1040922E-01 | -0.7926601E-02 | 0.2482615E-02 |
| 76 | 5.550055 | -3.749202 | -3.405942 | 0.9983550E-02 | 0.4056950E-01 | 0.1095744E-02 | 0.7862400E+00 | -0.1239288E+01 | 0.8090641E-02 | -0.6038906E-02 | 0.2051735E-02 |
| 80 | 6.210614 | -4.738552 | -1.090211 | 0.1236389E-01 | 0.5329037E-01 | 0.2585493E-02 | 0.8548491E+00 | -0.1615347E+01 | 0.1077986E-01 | -0.8237133E-02 | 0.2542730E-02 |
| 88 | 1.296500 | -2.503331 | -3.497743 | 0.1562959E-01 | 0.6952416E-01 | 0.4094234E-02 | 0.9684038E+00 | -0.1518137E+01 | 0.1439267E-01 | -0.1140430E-01 | 0.2988369E-02 |
| 95 | 3.455015 | -5.279432 | -1.569900 | 0.9584200E-02 | 0.4332028E-01 | 0.1055233E-02 | 0.6878836E+00 | -0.1059876E+01 | 0.8461685E-02 | -0.6093300E-02 | 0.2368385E-02 |
| 99 | 4.483005 | -5.531106 | -2.361320 | 0.4148260E-01 | 0.1750146E+00 | 0.4072772E-01 | 0.1957261E+01 | -0.3455105E+01 | 0.4344198E-01 | -0.4313032E-01 | 0.3116611E-03 |
| 101 | 3.838607 | -4.804182 | -1.261606 | 0.1112936E-01 | 0.4964003E-01 | 0.1883583E-02 | 0.7701315E+00 | -0.1394274E+01 | 0.9866228E-02 | -0.7322449E-02 | 0.2543780E-02 |
| 107 | 3.741385 | -3.099981 | -1.575904 | 0.1302307E-01 | 0.5623459E-01 | 0.2372056E-02 | 0.8833485E+00 | -0.1379549E+01 | 0.1144221E-01 | -0.8825777E-02 | 0.2616435E-02 |
| 113 | 4.898372 | -3.362457 | -2.242433 | 0.3571534E-01 | 0.1444643E+00 | 0.2670290E-01 | 0.1847611E+01 | -0.2848965E+01 | 0.3519880E-01 | -0.3428152E-01 | 0.9172820E-03 |
| 119 | 1.704887 | -7.633550 | -1.668276 | 0.1111042E-01 | 0.4654636E-01 | 0.1950069E-02 | 0.8189899E+00 | -0.1600669E+01 | 0.9346101E-02 | -0.7055613E-02 | 0.2290488E-02 |
| 122 | 3.242029 | -3.815093 | -5.189358 | 0.1115995E-01 | 0.4487687E-01 | 0.1432165E-02 | 0.8557775E+00 | -0.1313473E+01 | 0.9079672E-02 | -0.6940124E-02 | 0.2139547E-02 |
| 126 | 2.752295 | -9.489162 | -2.232419 | 0.2662420E-01 | 0.1074361E+00 | 0.1447268E-01 | 0.1522616E+01 | -0.2681349E+01 | 0.2472201E-01 | -0.2258500E-01 | 0.2137010E-02 |
| 136 | 1.944627 | -3.883989 | -4.497534 | 0.3282806E-01 | 0.1351194E+00 | 0.1844745E-01 | 0.1716475E+01 | -0.1792375E+01 | 0.3218362E-01 | -0.3058737E-01 | 0.1596241E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | 0.345964 | -4.293307 | -5.676891 | 0.1379973E+00 | 0.5289152E+00 | 0.9856047E+00 | 0.4801142E+01 | 0.1050328E+00 | 0.1939608E+00 | -0.2556927E+00 | -0.6173195E-01 |
| 55 | 1.438894 | -6.663390 | -2.898088 | 0.3358830E-01 | 0.1279338E+00 | 0.3943914E-01 | 0.1883395E+01 | 0.3712246E-01 | 0.3136187E-01 | -0.3074029E-01 | 0.6215735E-03 |
| 60 | 1.513943 | -7.156852 | -0.856069 | 0.4408521E-01 | 0.1226343E+00 | 0.8115188E-01 | 0.3091406E+01 | 0.4191202E-02 | 0.3623539E-01 | -0.4181222E-01 | -0.5576826E-02 |
| 61 | 1.995521 | -1.192906 | -2.764443 | 0.1178085E+00 | 0.4497993E+00 | 0.6871324E+00 | 0.4337326E+01 | 0.9184233E-01 | 0.1562552E+00 | -0.2000605E+00 | -0.4380532E-01 |
| 65 | 2.811221 | -4.700255 | -3.840239 | 0.1275664E+00 | 0.4520042E+00 | 0.7661596E+00 | 0.4928307E+01 | 0.1252091E+00 | 0.1681513E+00 | -0.2233016E+00 | -0.5515030E-01 |
| 66 | 3.053086 | -0.182241 | -2.693825 | 0.2143025E+00 | 0.8569174E+00 | 0.2599608E+01 | 0.6171438E+01 | 0.2672723E-01 | 0.3631701E+00 | -0.5121109E+00 | -0.1489408E+00 |
| 70 | 2.853690 | -6.667988 | -3.380031 | 0.7654598E-01 | 0.3112537E+00 | 0.2794596E+00 | 0.3055174E+01 | 0.3553925E-01 | 0.9149787E-01 | -0.1051823E+00 | -0.1368445E-01 |
| 71 | 3.242066 | -6.499397 | -0.018826 | 0.2916482E+00 | -0.1421538E+01 | 0.4698236E+01 | -0.6217564E+01 | 0.1545546E-01 | 0.1313480E+00 | -0.6180804E+00 | -0.4867324E+00 |
| 72 | 3.544677 | -1.566771 | -3.042239 | 0.4576517E-01 | 0.1900015E+00 | 0.8842611E-01 | 0.2123642E+01 | 0.3736048E-02 | 0.4847921E-01 | -0.4945805E-01 | -0.9788379E-03 |
| 73 | 4.410241 | -6.379700 | -2.266030 | 0.9595931E-01 | 0.3988629E+00 | 0.4699581E+00 | 0.3474839E+01 | 0.7218115E-01 | 0.1242265E+00 | -0.1487373E+00 | -0.2451077E-01 |
| 74 | 4.477312 | -6.216255 | -0.808460 | 0.6015606E-01 | 0.2324134E+00 | 0.1535487E+00 | 0.2738321E+01 | 0.1722155E-01 | 0.6525317E-01 | -0.7240299E-01 | -0.7149817E-02 |
| 77 | 5.464409 | -3.556863 | -1.771194 | 0.6013965E-01 | 0.2538431E+00 | 0.1663578E+00 | 0.2506010E+01 | 0.1449366E-01 | 0.6881272E-01 | -0.7416468E-01 | -0.5351960E-02 |
| 78 | 5.026264 | -2.420050 | -2.140359 | 0.1337587E+00 | 0.5091076E+00 | 0.9045150E+00 | 0.4735219E+01 | 0.6346776E-01 | 0.1852986E+00 | -0.2433203E+00 | -0.5802170E-01 |
| 79 | 5.070555 | -2.577608 | -0.781466 | 0.1331374E+00 | 0.5181022E+00 | 0.9173921E+00 | 0.4617051E+01 | 0.1099278E+00 | 0.1860214E+00 | -0.2425172E+00 | -0.5649583E-01 |
| 81 | 6.488870 | -3.029946 | -0.938342 | 0.1330299E+00 | 0.5226903E+00 | 0.9276160E+00 | 0.4570368E+01 | 0.1100971E+00 | 0.1866520E+00 | -0.2426314E+00 | -0.5597942E-01 |
| 82 | 6.553725 | -3.199190 | -3.620309 | 0.3338722E+00 | -0.1681800E+01 | 0.6138116E+01 | -0.6583741E+01 | 0.6161201E-02 | 0.1810556E+00 | -0.7825611E+00 | -0.6015055E+00 |
| 83 | 6.375726 | -2.620189 | -2.372506 | 0.1143025E+00 | 0.4431203E+00 | 0.6516534E+00 | 0.4186502E+01 | 0.1046801E+00 | 0.1511502E+00 | -0.1915204E+00 | -0.4037015E-01 |
| 84 | 1.483006 | -4.326549 | -4.780005 | 0.5377800E-01 | 0.2234733E+00 | 0.1286849E+00 | 0.2362627E+01 | 0.2013048E-01 | 0.5924489E-01 | -0.6262145E-01 | -0.3376562E-02 |
| 85 | 1.704631 | -3.636722 | -6.020139 | 0.9713198E-01 | 0.3833533E+00 | 0.4574414E+00 | 0.3689359E+01 | 0.1052360E+00 | 0.1228226E+00 | -0.1498068E+00 | -0.2698423E-01 |
| 86 | 2.048273 | -6.090500 | -4.087535 | 0.9805524E-01 | 0.3835159E+00 | 0.4677266E+00 | 0.3746403E+01 | 0.6399039E-01 | 0.1237862E+00 | -0.1516934E+00 | -0.2790722E-01 |
| 87 | 1.713455 | -3.096904 | -4.770381 | 0.9294723E-01 | 0.3422586E+00 | 0.3897428E+00 | 0.3839897E+01 | 0.4693409E-01 | 0.1118030E+00 | -0.1380414E+00 | -0.2623835E-01 |
| 89 | 3.603787 | -8.802343 | -0.873722 | 0.2740650E-01 | 0.1127918E+00 | 0.2709278E-01 | 0.1522036E+01 | 0.1277110E+00 | 0.2595168E-01 | -0.2370542E-01 | 0.2246266E-02 |
| 90 | 1.668234 | -9.983248 | -0.682885 | 0.2065638E+00 | 0.7961669E+00 | 0.2322269E+01 | 0.6247403E+01 | 0.4487250E-02 | 0.3399435E+00 | -0.4808452E+00 | -0.1409017E+00 |
| 91 | 2.276668 | -9.019747 | -1.767471 | 0.4661336E-01 | 0.1966237E+00 | 0.9483418E-01 | 0.2115897E+01 | 0.3825290E-01 | 0.5010543E-01 | -0.5105494E-01 | -0.9495043E-03 |
| 92 | 1.744899 | -4.909876 | -1.662697 | 0.4296445E-01 | 0.1133803E+00 | 0.7319834E-01 | 0.3203251E+01 | 0.3910060E-01 | 0.3402946E-01 | -0.3971383E-01 | -0.5684373E-02 |
| 93 | 5.787730 | -3.666221 | -4.077410 | 0.1519388E-01 | 0.5399542E-01 | 0.7932173E-02 | 0.1189517E+01 | 0.1241448E+00 | 0.1167542E-01 | -0.9851992E-02 | 0.1823431E-02 |
| 94 | 2.145267 | -0.181614 | -3.900154 | 0.2158421E+00 | 0.8675445E+00 | 0.2652454E+01 | 0.6169002E+01 | 0.1824687E-01 | 0.3675859E+00 | -0.5182857E+00 | -0.1506998E+00 |
| 96 | 3.998647 | -3.254633 | -3.049809 | 0.9241041E-01 | 0.3371553E+00 | 0.3829728E+00 | 0.3860569E+01 | 0.7621821E-01 | 0.1104264E+00 | -0.1365639E+00 | -0.2613753E-01 |
| 98 | 3.496667 | -0.687912 | -4.089877 | 0.1157252E+00 | 0.4387877E+00 | 0.6602617E+00 | 0.4315906E+01 | 0.1224563E+00 | 0.1520382E+00 | -0.1943795E+00 | -0.4234129E-01 |
| 100 | 6.840774 | -5.046360 | -0.523169 | 0.3947958E-01 | 0.1155811E+00 | 0.6632713E-01 | 0.2729065E+01 | 0.1963557E-01 | 0.3240636E-01 | -0.3591745E-01 | -0.3511090E-02 |
| 102 | 5.774867 | -6.844108 | -2.467011 | 0.1280051E+00 | 0.4938942E+00 | 0.8403772E+00 | 0.4536191E+01 | 0.1404938E+00 | 0.1756656E+00 | -0.2278577E+00 | -0.5219209E-01 |
| 103 | 5.782154 | -7.171548 | -3.780840 | 0.3340815E+00 | -0.1688608E+01 | 0.6160563E+01 | -0.6564045E+01 | 0.6587169E-02 | 0.1804028E+00 | -0.7829577E+00 | -0.6025549E+00 |
| 104 | 1.126061 | -7.178973 | -4.326422 | 0.1907756E+00 | 0.7611227E+00 | 0.2015730E+01 | 0.5723962E+01 | 0.1076757E-01 | 0.3083803E+00 | -0.4264800E+00 | -0.1180997E+00 |
| 105 | 2.593903 | -1.778329 | -3.824741 | 0.7259432E-01 | 0.2854738E+00 | 0.2371849E+00 | 0.3049425E+01 | 0.4259696E-01 | 0.8385108E-01 | -0.9633372E-01 | -0.1248264E-01 |
| 106 | 3.033687 | -3.452029 | -3.841872 | 0.1043646E+00 | 0.3891540E+00 | 0.5077366E+00 | 0.4096505E+01 | 0.1293136E+00 | 0.1312828E+00 | -0.1652771E+00 | -0.3399430E-01 |
| 108 | 3.281450 | -3.458722 | -0.846397 | 0.4653525E-01 | 0.1135043E+00 | 0.8121419E-01 | 0.3655141E+01 | 0.1539487E-01 | 0.3620382E-01 | -0.4403155E-01 | -0.7827736E-02 |
| 110 | 3.636182 | -5.268870 | -3.122457 | 0.1085691E+00 | 0.3761902E+00 | 0.5270399E+00 | 0.4526016E+01 | 0.9605081E-01 | 0.1336418E+00 | -0.1732361E+00 | -0.3959427E-01 |
| 111 | 4.667379 | -1.163364 | -4.560085 | 0.3360899E+00 | -0.1689708E+01 | 0.6238374E+01 | -0.6625631E+01 | 0.8115578E-02 | 0.1848562E+00 | -0.7921394E+00 | -0.6072832E+00 |
| 112 | 5.172812 | -5.518659 | -1.836736 | 0.1004571E+00 | 0.4068827E+00 | 0.5018469E+00 | 0.3676588E+01 | 0.9108158E-01 | 0.1301446E+00 | -0.1585686E+00 | -0.2842394E-01 |
| 114 | 0.524152 | -2.803372 | -5.920106 | 0.2131939E+00 | 0.8587202E+00 | 0.2579356E+01 | 0.6105477E+01 | 0.2267598E-01 | 0.3615740E+00 | -0.5084680E+00 | -0.1468940E+00 |
| 115 | 0.515134 | -2.493504 | -3.106830 | 0.5038482E-01 | 0.1324154E+00 | 0.1082649E+00 | 0.3576907E+01 | 0.1021401E-01 | 0.4180412E-01 | -0.5050440E-01 | -0.8700277E-02 |
| 116 | 0.911977 | -2.048505 | -2.620647 | 0.3067785E+00 | -0.1502802E+01 | 0.5113964E+01 | -0.6398622E+01 | 0.7145547E-02 | 0.1501939E+00 | -0.6760882E+00 | -0.5258943E+00 |
| 117 | 2.040141 | -7.905244 | -3.317379 | 0.1803456E+00 | 0.7391105E+00 | 0.1811295E+01 | 0.5367181E+01 | 0.2537776E-01 | 0.2884742E+00 | -0.3921709E+00 | -0.1036966E+00 |
| 118 | 2.259794 | -8.618086 | -0.373358 | 0.1740954E+00 | 0.6689964E+00 | 0.1600580E+01 | 0.5591154E+01 | 0.1288639E-01 | 0.2673520E+00 | -0.3674549E+00 | -0.1001029E+00 |
| 120 | 2.573132 | -7.451346 | -4.659458 | 0.2075843E+00 | 0.8102455E+00 | 0.2369709E+01 | 0.6189476E+01 | 0.6656454E-02 | 0.3439991E+00 | -0.4854367E+00 | -0.1414377E+00 |
| 121 | 2.763258 | -7.041903 | -0.046805 | 0.6255644E-01 | 0.1344089E+00 | 0.1659811E+00 | 0.5054037E+01 | 0.6087185E-02 | 0.5070598E-01 | -0.6780972E-01 | -0.1710374E-01 |
| 123 | 2.997084 | -4.763264 | -0.775658 | 0.4649746E-01 | 0.1310634E+00 | 0.9447100E-01 | 0.3161165E+01 | 0.2954766E-01 | 0.3910694E-01 | -0.4544804E-01 | -0.6341094E-02 |
| 124 | 6.987334 | -4.250688 | -0.482342 | 0.3145851E+00 | -0.1595250E+01 | 0.5530121E+01 | -0.6285621E+01 | 0.2806575E-02 | 0.1519223E+00 | -0.7026570E+00 | -0.5507347E+00 |
| 125 | 1.788714 | -2.628702 | -1.776537 | 0.3484537E-01 | 0.1068860E+00 | 0.4801203E-01 | 0.2396630E+01 | 0.5152758E-02 | 0.2848792E-01 | -0.3025434E-01 | -0.1766423E-02 |
| 127 | 3.757703 | -4.114233 | -5.622965 | 0.1752515E-01 | 0.6186836E-01 | 0.1082433E-01 | 0.1316985E+01 | 0.1453622E+00 | 0.1370638E-01 | -0.1194567E-01 | 0.1760710E-02 |
| 128 | 3.041939 | -4.110020 | -2.406503 | 0.6356390E-01 | 0.2436752E+00 | 0.1705832E+00 | 0.2862987E+01 | 0.5814292E-01 | 0.6968082E-01 | -0.7844284E-01 | -0.8762023E-02 |
| 129 | 5.994365 | -6.361292 | -1.046160 | 0.2022233E+00 | 0.8472088E+00 | 0.2384960E+01 | 0.5666845E+01 | 0.5003318E-01 | 0.3412432E+00 | -0.4706842E+00 | -0.1294410E+00 |
| 130 | 1.261660 | -5.529761 | -1.797912 | 0.3117221E+00 | -0.1587943E+01 | 0.5421106E+01 | -0.6219053E+01 | 0.1773400E-01 | 0.1468220E+00 | -0.6906298E+00 | -0.5438078E+00 |
| 131 | 3.058911 | -3.965835 | -6.306260 | 0.3380675E+00 | -0.1678666E+01 | 0.6233546E+01 | -0.6734745E+01 | 0.7222974E-02 | 0.1912801E+00 | -0.8022268E+00 | -0.6109466E+00 |
| 132 | 3.832891 | -3.055768 | -0.446843 | 0.3028317E+00 | -0.1469940E+01 | 0.4988120E+01 | -0.6402005E+01 | 0.4170910E-02 | 0.1471168E+00 | -0.6617184E+00 | -0.5146017E+00 |
| 133 | 4.412763 | -4.407307 | -2.689858 | 0.1132695E+00 | 0.3839670E+00 | 0.5668377E+00 | 0.4758911E+01 | 0.8523132E-01 | 0.1401305E+00 | -0.1842693E+00 | -0.4413878E-01 |
| 134 | 0.159671 | -6.281337 | -5.212355 | 0.5533880E-01 | 0.1349774E+00 | 0.1302266E+00 | 0.4102685E+01 | 0.1200817E-01 | 0.4556999E-01 | -0.5739562E-01 | -0.1182563E-01 |
| 135 | 2.854368 | -9.495226 | -2.633252 | 0.2800132E-01 | 0.1146840E+00 | 0.2664092E-01 | 0.1551462E+01 | 0.1267848E+01 | 0.2652766E-01 | -0.2438432E-01 | 0.2143341E-02 |
| 137 | 2.099375 | -3.368363 | -1.525015 | 0.3245012E+00 | -0.1633895E+01 | 0.5733557E+01 | -0.6462732E+01 | 0.1957568E-02 | 0.1676603E+00 | -0.7437944E+00 | -0.5761341E+00 |
| 138 | 3.059095 | -10.042215 | -1.414688 | 0.1108873E+00 | 0.4187192E+00 | 0.5942147E+00 | 0.4212046E+01 | 0.1082275E+00 | 0.1432725E+00 | -0.1818653E+00 | -0.3859275E-01 |
| 139 | 4.253587 | -4.271902 | -4.133163 | 0.2080859E+00 | 0.8560873E+00 | 0.2489312E+01 | 0.5881655E+01 | 0.1651944E-01 | 0.3524817E+00 | -0.4909415E+00 | -0.1384598E+00 |
| 140 | 0.385708 | -3.287080 | -4.527410 | 0.1902473E+00 | 0.7779942E+00 | 0.2041017E+01 | 0.5574008E+01 | 0.2642546E-01 | 0.3103551E+00 | -0.4262117E+00 | -0.1158566E+00 |
| 141 | 0.011388 | -5.654257 | -5.593978 | 0.2980816E+00 | -0.1443292E+01 | 0.4869162E+01 | -0.6350639E+01 | 0.5219219E-02 | 0.1413608E+00 | -0.6435446E+00 | -0.5021838E+00 |
| 142 | 3.364704 | -5.301841 | -0.362138 | 0.3116012E+00 | -0.1627187E+01 | 0.5523206E+01 | -0.6065138E+01 | 0.1367012E-01 | 0.1400153E+00 | -0.6868274E+00 | -0.5468122E+00 |
| 143 | 4.923596 | -7.413583 | -1.308958 | 0.2021370E+00 | 0.8319648E+00 | 0.2323807E+01 | 0.5766574E+01 | 0.3714199E-01 | 0.3385603E+00 | -0.4691293E+00 | -0.1305690E+00 |
| 144 | 6.126310 | -1.607842 | -1.290199 | 0.2206777E+00 | 0.9139951E+00 | 0.2835104E+01 | 0.6075754E+01 | 0.2533300E-02 | 0.3837162E+00 | -0.5389337E+00 | -0.1552175E+00 |
| 145 | 2.959368 | -9.901872 | 0.067044 | 0.2056967E+00 | 0.8198370E+00 | 0.2364903E+01 | 0.6024641E+01 | 0.1264369E-01 | 0.3424405E+00 | -0.4799218E+00 | -0.1374812E+00 |
| 146 | 1.160203 | -6.678228 | -1.378940 | 0.3158574E+00 | -0.1610157E+01 | 0.5566823E+01 | -0.6269461E+01 | 0.1773242E-01 | 0.1522578E+00 | -0.7070548E+00 | -0.5547970E+00 |
| 147 | 3.451819 | -10.144171 | -2.687807 | 0.3351443E+00 | -0.1674714E+01 | 0.6173003E+01 | -0.6653635E+01 | 0.8335812E-02 | 0.1851699E+00 | -0.7890182E+00 | -0.6038483E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 64 | 2.221282 | -5.381645 | -2.534973 | 0.9100728E-02 | 0.3861804E-01 | 0.7166260E-03 | 0.7078639E+00 | -0.5708841E+00 | 0.7575354E-02 | -0.5496197E-02 | 0.2079157E-02 |
| 68 | 2.845785 | -7.147059 | -1.566625 | 0.4090034E-02 | 0.1648741E-01 | 0.1741870E-03 | 0.4371921E+00 | -0.7379310E+00 | 0.3048241E-02 | -0.1974631E-02 | 0.1073610E-02 |
| 97 | 3.510387 | -5.243897 | -1.567831 | 0.9581643E-02 | 0.4337154E-01 | 0.9533308E-03 | 0.6867653E+00 | -0.9360963E+00 | 0.8469675E-02 | -0.6096467E-02 | 0.2373209E-02 |
| 109 | 4.035805 | -3.494812 | -1.534770 | 0.1165091E-01 | 0.5075431E-01 | 0.1060648E-02 | 0.8129674E+00 | -0.6159668E+00 | 0.1017828E-01 | -0.7667992E-02 | 0.2510292E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 106 | 1 | 18 | 2.059258 | 2.059439 | 24 |
| 2 | 105 | 1 | 42 | 2.202718 | 2.203124 | 25 |
| 3 | 87 | 1 | 43 | 2.105226 | 2.105410 | 27 |
| 4 | 115 | 2 | 29 | 1.657097 | 1.658185 | 23 |
| 5 | 140 | 2 | 43 | 1.805212 | 1.805731 | 23 |
| 6 | 54 | 3 | 43 | 1.938204 | 1.939305 | 26 |
| 7 | 141 | 3 | 51 | 1.017558 | 1.017683 | 18 |
| 8 | 114 | 4 | 43 | 1.758087 | 1.758127 | 22 |
| 9 | 65 | 5 | 18 | 1.982659 | 1.982828 | 24 |
| 10 | 84 | 5 | 43 | 2.320457 | 2.320686 | 27 |
| 11 | 86 | 5 | 44 | 2.078984 | 2.079346 | 26 |
| 12 | 120 | 6 | 44 | 1.770541 | 1.770562 | 22 |
| 13 | 146 | 7 | 22 | 1.004122 | 1.004230 | 17 |
| 14 | 55 | 7 | 44 | 2.541034 | 2.541555 | 29 |
| 15 | 130 | 7 | 49 | 1.007575 | 1.007672 | 17 |
| 16 | 104 | 8 | 44 | 1.804169 | 1.804382 | 22 |
| 17 | 134 | 8 | 51 | 1.618911 | 1.619555 | 23 |
| 18 | 91 | 9 | 20 | 2.365436 | 2.365793 | 29 |
| 19 | 135 | 9 | 32 | 1.991870 | 2.235014 | 27 |
| 20 | 117 | 9 | 44 | 1.820602 | 1.821064 | 22 |
| 21 | 110 | 10 | 18 | 2.053236 | 2.053275 | 24 |
| 22 | 73 | 10 | 40 | 2.085002 | 2.085226 | 27 |
| 23 | 70 | 10 | 44 | 2.175229 | 2.175491 | 25 |
| 24 | 139 | 11 | 18 | 1.769578 | 1.769639 | 22 |
| 25 | 93 | 11 | 25 | 2.173443 | 2.189436 | 29 |
| 26 | 127 | 11 | 34 | 2.116074 | 2.126603 | 27 |
| 27 | 128 | 12 | 18 | 2.275808 | 2.276218 | 27 |
| 28 | 137 | 12 | 45 | 0.992438 | 0.992459 | 17 |
| 29 | 123 | 12 | 47 | 1.680942 | 1.683363 | 22 |
| 30 | 108 | 12 | 48 | 1.723055 | 1.724457 | 22 |
| 31 | 92 | 12 | 49 | 1.743875 | 1.745448 | 25 |
| 32 | 138 | 13 | 20 | 2.034830 | 2.035674 | 25 |
| 33 | 147 | 13 | 32 | 0.982047 | 0.982076 | 16 |
| 34 | 90 | 14 | 20 | 1.772594 | 1.772632 | 24 |
| 35 | 94 | 15 | 42 | 1.753402 | 1.753447 | 25 |
| 36 | 133 | 16 | 18 | 2.037813 | 2.037994 | 25 |
| 37 | 112 | 16 | 40 | 2.069192 | 2.069699 | 25 |
| 38 | 77 | 16 | 41 | 2.277209 | 2.277408 | 27 |
| 39 | 81 | 17 | 41 | 1.954092 | 1.955394 | 25 |
| 40 | 124 | 17 | 52 | 1.001864 | 1.001977 | 21 |
| 41 | 96 | 18 | 23 | 2.111719 | 2.111875 | 27 |
| 42 | 129 | 19 | 40 | 1.778492 | 1.778845 | 24 |
| 43 | 100 | 19 | 52 | 1.752204 | 1.752945 | 27 |
| 44 | 118 | 20 | 21 | 1.842958 | 1.843302 | 22 |
| 45 | 145 | 20 | 24 | 1.772848 | 1.772869 | 21 |
| 46 | 89 | 20 | 31 | 2.585832 | 2.586237 | 29 |
| 47 | 60 | 21 | 22 | 1.716192 | 1.717062 | 23 |
| 48 | 121 | 21 | 46 | 1.575113 | 1.575996 | 21 |
| 49 | 78 | 23 | 41 | 1.954571 | 1.954878 | 24 |
| 50 | 72 | 23 | 42 | 2.380365 | 2.380628 | 27 |
| 51 | 82 | 25 | 35 | 0.983591 | 0.983656 | 18 |
| 52 | 144 | 26 | 41 | 1.743105 | 1.743109 | 20 |
| 53 | 116 | 27 | 29 | 1.011946 | 1.012033 | 19 |
| 54 | 61 | 27 | 42 | 2.007767 | 2.008728 | 27 |
| 55 | 125 | 27 | 45 | 1.829374 | 1.835381 | 24 |
| 56 | 102 | 28 | 40 | 1.969490 | 1.970389 | 24 |
| 57 | 103 | 28 | 50 | 0.981560 | 0.981687 | 18 |
| 58 | 111 | 30 | 33 | 0.981131 | 0.981180 | 17 |
| 59 | 143 | 31 | 40 | 1.778592 | 1.779129 | 21 |
| 60 | 98 | 33 | 42 | 2.016220 | 2.017254 | 27 |
| 61 | 131 | 34 | 37 | 0.980014 | 0.980057 | 16 |
| 62 | 83 | 35 | 41 | 2.020764 | 2.021927 | 24 |
| 63 | 79 | 36 | 41 | 1.956719 | 1.957580 | 25 |
| 64 | 132 | 36 | 48 | 1.014429 | 1.014480 | 19 |
| 65 | 85 | 37 | 43 | 2.089568 | 2.091132 | 26 |
| 66 | 74 | 38 | 40 | 2.286125 | 2.286655 | 27 |
| 67 | 71 | 38 | 46 | 1.029334 | 1.029435 | 19 |
| 68 | 142 | 38 | 47 | 1.007901 | 1.007995 | 18 |
| 69 | 66 | 39 | 42 | 1.757147 | 1.757236 | 24 |
Report data
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