GENERAL INFO

Title: /PMoW P01Mo03W06O31-0H-iso-436
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115019
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O31PW6
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

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
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 0.58
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.73
System 0.04
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -296.9813 eV
Kinetic Energy 314.4608 eV
Coulomb (Steric+OrbInt) Energy -68.1254 eV
XC Energy -290.8663 eV
Solvation -11.5596 eV
Total Bonding Energy -353.0719 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000057675
Orthogonalized Fragments: 0.00049540776576
SCF: 0.00030725880653

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
-0.58999946 -1.03467105 -13.19725938 13.25089803

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.46648550 -1.93375883 1.71502601 -11.46693194 6.05189889 15.93341745

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.926098 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.533 40.468 190.766 279.766
Internal Energy (kcal.mol-1): 0.889 0.889 97.123 98.900
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 167.827 173.788
G (kJ.mol-1 // kcal.mol-1) -33999 // -8125.9

QTAIM

Geometry in the CP search

Atom x y z
W -0.867393 -3.584599 0.505306
W 1.000400 3.197086 -0.349476
W -2.154634 0.249069 2.967516
W -2.651048 2.526503 0.500427
W 0.856532 -1.973071 2.962291
W 3.545244 1.043093 0.524071
O 3.628568 -3.582044 -0.289790
O 1.767991 2.344641 4.551366
O -3.602688 3.958276 0.323712
O 0.406437 -1.394811 0.577657
O -0.060384 -0.021930 -1.573309
O 1.009398 1.072805 0.520282
O -1.432990 0.357635 0.584510
O -2.956185 -0.786302 -2.025891
O 3.195077 -0.733080 0.112262
O 1.136808 -2.686235 4.517331
O 1.518584 -0.262858 3.186455
O -2.902816 0.360446 4.526931
O -0.983149 -1.171065 3.180233
O 0.803665 2.932934 -2.054194
O -2.223316 -2.388474 0.073293
O -0.929728 3.098213 0.069680
O 1.281062 4.911304 -0.248577
O -0.528056 1.444472 3.206002
O 2.124492 -2.100311 -1.998261
O 2.152038 -2.703773 1.911904
O 5.259128 1.175358 0.337697
O 3.271236 1.385679 2.271729
O -3.664492 1.253329 -0.373652
O -0.422848 -3.500846 2.258729
O 2.913207 2.555468 -0.357662
O -3.427427 -0.519334 1.928840
O -4.922803 -1.360329 -0.253994
O -2.813722 2.116755 2.259633
O 0.740226 -3.794924 -0.379357
O 1.277000 3.202854 1.930106
O -1.614142 -5.134265 0.333907
Mo 2.304953 -2.470962 -0.318882
Mo 1.285108 1.750477 3.007271
Mo -3.302597 -0.766498 -0.333331
P -0.016536 -0.000589 -0.085364

Total CPs

Type CP Number
3,-3 41
3,-1 59
3,+1 22
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 -0.867393 -3.584599 0.505306 0.4361416E+07
2 1.000400 3.197086 -0.349476 0.4361414E+07
3 -2.154634 0.249069 2.967516 0.4361414E+07
4 -2.651048 2.526503 0.500427 0.4361416E+07
5 0.856532 -1.973071 2.962291 0.4361414E+07
6 3.545244 1.043093 0.524071 0.4361416E+07
7 3.628568 -3.582044 -0.289790 0.3194984E+03
8 1.767991 2.344641 4.551366 0.3194976E+03
9 -3.602688 3.958276 0.323712 0.3193854E+03
10 0.406437 -1.394811 0.577657 0.3188057E+03
11 -0.060384 -0.021930 -1.573309 0.3190448E+03
12 1.009398 1.072805 0.520282 0.3188033E+03
13 -1.432990 0.357635 0.584510 0.3188090E+03
14 -2.956185 -0.786302 -2.025891 0.3195310E+03
15 3.195077 -0.733080 0.112262 0.3188390E+03
16 1.136808 -2.686235 4.517331 0.3193540E+03
17 1.518584 -0.262858 3.186455 0.3189353E+03
18 -2.902816 0.360446 4.526931 0.3193571E+03
19 -0.983149 -1.171065 3.180233 0.3188826E+03
20 0.803665 2.932934 -2.054194 0.3193729E+03
21 -2.223316 -2.388474 0.073293 0.3188356E+03
22 -0.929728 3.098213 0.069680 0.3187761E+03
23 1.281062 4.911304 -0.248577 0.3193438E+03
24 -0.528056 1.444472 3.206002 0.3189821E+03
25 2.124492 -2.100311 -1.998261 0.3195260E+03
26 2.152038 -2.703773 1.911904 0.3190935E+03
27 5.259128 1.175358 0.337697 0.3193789E+03
28 3.271236 1.385679 2.271729 0.3191064E+03
29 -3.664492 1.253329 -0.373652 0.3190158E+03
30 -0.422848 -3.500846 2.258729 0.3190590E+03
31 2.913207 2.555468 -0.357662 0.3189510E+03
32 -3.427427 -0.519334 1.928840 0.3191112E+03
33 -4.922803 -1.360329 -0.253994 0.3195032E+03
34 -2.813722 2.116755 2.259633 0.3190544E+03
35 0.740226 -3.794924 -0.379357 0.3190119E+03
36 1.277000 3.202854 1.930106 0.3192132E+03
37 -1.614142 -5.134265 0.333907 0.3193807E+03
38 2.304953 -2.470962 -0.318882 0.1240644E+06
39 1.285108 1.750477 3.007271 0.1240647E+06
40 -3.302597 -0.766498 -0.333331 0.1240644E+06
41 -0.016536 -0.000589 -0.085364 0.2439634E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -3.347039 -0.628491 0.843794 0.5997428E-01 0.2388728E+00 0.1571561E+00 0.2650869E+01 0.1017773E-01 0.6619632E-01 -0.7267444E-01 -0.6478119E-02
43 -3.469250 0.294248 -0.337118 0.1017345E+00 0.3942211E+00 0.5066009E+00 0.3875432E+01 0.2177626E-01 0.1293609E+00 -0.1601665E+00 -0.3080562E-01
44 -1.763749 0.301176 1.740111 0.3823951E-01 0.1456311E+00 0.4923344E-01 0.2053743E+01 0.1155007E+00 0.3673390E-01 -0.3706001E-01 -0.3261126E-03
45 -1.289984 0.876405 3.083191 0.1104201E+00 0.4643782E+00 0.6574820E+00 0.3771275E+01 0.3287754E-01 0.1503671E+00 -0.1846397E+00 -0.3427256E-01
47 -2.004403 1.413825 0.525070 0.3885177E-01 0.1473091E+00 0.5079800E-01 0.2084818E+01 0.6403614E-01 0.3734789E-01 -0.3786849E-01 -0.5206034E-03
56 -1.539473 -0.408194 -1.614496 0.8383125E-02 0.3225616E-01 0.1828934E-02 0.7390555E+00 0.6445580E+00 0.6369322E-02 -0.4674604E-02 0.1694718E-02
57 -0.034515 -0.009357 -0.694668 0.2341460E+00 0.1111615E+01 0.3913863E+01 0.5514042E+01 0.3959237E-03 0.4406646E+00 -0.6034255E+00 -0.1627609E+00
58 -0.584249 0.145762 0.188303 0.1815746E+00 0.5265611E+00 0.1495505E+01 0.7619438E+01 0.1162053E-01 0.2549310E+00 -0.3782217E+00 -0.1232907E+00
59 1.055816 -1.085590 -1.604856 0.8106190E-02 0.3123132E-01 0.1701851E-02 0.7217456E+00 0.6943151E+00 0.6144430E-02 -0.4481032E-02 0.1663399E-02
63 0.394414 1.491510 -1.530025 0.7481576E-02 0.2789658E-01 0.1214573E-02 0.7069423E+00 0.2494765E+01 0.5471150E-02 -0.3968155E-02 0.1502996E-02
64 0.325519 1.570696 3.103423 0.1647463E+00 0.6806491E+00 0.1523499E+01 0.5012443E+01 0.2842312E-01 0.2555963E+00 -0.3410303E+00 -0.8543404E-01
68 1.135984 1.408241 1.727057 0.2919355E-01 0.1147024E+00 0.2717001E-01 0.1662846E+01 0.2664805E+00 0.2706426E-01 -0.2545291E-01 0.1611351E-02
69 1.121963 2.101375 1.241591 0.2591365E-01 0.1091567E+00 0.1873579E-01 0.1432552E+01 0.6749564E+01 0.2470831E-01 -0.2212744E-01 0.2580865E-02
70 1.282702 2.512266 2.418427 0.1905676E+00 0.7048192E+00 0.1898106E+01 0.6169983E+01 0.5606861E-01 0.2986667E+00 -0.4211285E+00 -0.1224619E+00
71 1.544391 2.068927 3.833359 0.2362508E+00 0.8307881E+00 0.2904780E+01 0.7488791E+01 0.8146495E-02 0.3976980E+00 -0.5876989E+00 -0.1900009E+00
73 0.982862 2.088456 0.087934 0.6154522E-01 0.2328839E+00 0.1546444E+00 0.2838774E+01 0.2376135E-01 0.6636003E-01 -0.7449908E-01 -0.8139045E-02
75 2.760040 -1.553854 -0.087988 0.1112466E+00 0.4729734E+00 0.6781460E+00 0.3749047E+01 0.2771827E-01 0.1527122E+00 -0.1871811E+00 -0.3446886E-01
76 2.206884 -2.578984 0.843323 0.6457130E-01 0.2585238E+00 0.1865688E+00 0.2770204E+01 0.6359000E-02 0.7292746E-01 -0.8122397E-01 -0.8296508E-02
77 -3.166470 3.301738 0.404515 0.2497861E+00 0.9115111E+00 0.3362506E+01 0.7489709E+01 0.4966783E-02 0.4363749E+00 -0.6448720E+00 -0.2084971E+00
78 -2.725699 -1.610453 -0.115406 0.1137680E+00 0.4855200E+00 0.7151267E+00 0.3791169E+01 0.2779227E-01 0.1576153E+00 -0.1938507E+00 -0.3623535E-01
80 -2.323994 -0.202102 0.126665 0.4997660E-01 0.1879801E+00 0.9635318E-01 0.2485684E+01 0.2310834E-01 0.5079914E-01 -0.5460326E-01 -0.3804122E-02
81 -0.115053 -1.543137 3.067247 0.1141415E+00 0.4828203E+00 0.7120692E+00 0.3833250E+01 0.3135442E-01 0.1575855E+00 -0.1944659E+00 -0.3688043E-01
82 -0.223426 -2.444943 0.523516 0.3510945E-01 0.1310600E+00 0.3896398E-01 0.1979323E+01 0.8564556E-01 0.3265207E-01 -0.3253916E-01 0.1129160E-03
84 -0.002223 -3.682584 0.035371 0.1817540E+00 0.7006124E+00 0.1796744E+01 0.5735994E+01 0.5385442E-01 0.2842149E+00 -0.3932768E+00 -0.1090618E+00
86 0.182136 -2.760770 2.570913 0.9151883E-01 0.3682258E+00 0.4137429E+00 0.3478161E+01 0.2296044E-01 0.1147355E+00 -0.1374145E+00 -0.2267904E-01
87 1.542953 -2.361288 2.384327 0.1970112E+00 0.7421109E+00 0.2083195E+01 0.6193876E+01 0.4946161E-01 0.3152078E+00 -0.4448878E+00 -0.1296800E+00
88 0.618988 -1.656651 1.733921 0.3794302E-01 0.1445673E+00 0.4841304E-01 0.2042191E+01 0.1196689E+00 0.3639596E-01 -0.3665010E-01 -0.2541437E-03
90 1.330949 -1.895181 0.129759 0.5054250E-01 0.1929631E+00 0.1007205E+00 0.2467365E+01 0.2020677E-01 0.5199846E-01 -0.5575614E-01 -0.3757677E-02
93 1.196370 -1.050139 3.074247 0.1768124E+00 0.7300862E+00 0.1795463E+01 0.5257267E+01 0.2652746E-01 0.2816085E+00 -0.3806954E+00 -0.9908692E-01
94 3.191112 1.847216 0.055733 0.1748599E+00 0.6794640E+00 0.1663745E+01 0.5545370E+01 0.5260706E-01 0.2702390E+00 -0.3706119E+00 -0.1003730E+00
95 4.473543 1.114722 0.423084 0.2492722E+00 0.9041524E+00 0.3334221E+01 0.7524794E+01 0.5215592E-02 0.4341737E+00 -0.6423094E+00 -0.2081357E+00
96 -4.170519 -1.083112 -0.288415 0.2337485E+00 0.8464270E+00 0.2914558E+01 0.7221127E+01 0.2486644E-01 0.3957444E+00 -0.5798820E+00 -0.1841376E+00
98 -1.727188 2.822678 0.269339 0.1670047E+00 0.7147669E+00 0.1631484E+01 0.4882736E+01 0.2546476E-01 0.2645453E+00 -0.3503988E+00 -0.8585351E-01
99 2.205931 -2.271893 -1.216342 0.2318534E+00 0.8827845E+00 0.2967273E+01 0.6830423E+01 0.2003540E-01 0.3983721E+00 -0.5760480E+00 -0.1776759E+00
100 3.387099 1.228698 1.462360 0.2048503E+00 0.7647897E+00 0.2266074E+01 0.6414046E+01 0.5525574E-01 0.3318565E+00 -0.4725155E+00 -0.1406590E+00
102 0.396377 0.430806 0.160458 0.1829322E+00 0.5397012E+00 0.1545520E+01 0.7526793E+01 0.1960054E-01 0.2592093E+00 -0.3834933E+00 -0.1242840E+00
103 2.308202 1.549419 2.599992 0.7960974E-01 0.3167101E+00 0.2976606E+00 0.3205494E+01 0.2319079E-01 0.9508552E-01 -0.1109935E+00 -0.1590800E-01
104 1.400952 0.692332 3.089955 0.1038845E+00 0.4349796E+00 0.5657682E+00 0.3636882E+01 0.3017932E-01 0.1384120E+00 -0.1680791E+00 -0.2966709E-01
105 2.234896 1.043625 0.501831 0.3479650E-01 0.1304437E+00 0.3828243E-01 0.1959218E+01 0.1148087E+00 0.3238926E-01 -0.3216761E-01 0.2216576E-03
106 -3.183030 1.833450 0.035773 0.1818812E+00 0.6986428E+00 0.1795456E+01 0.5758873E+01 0.5582441E-01 0.2840820E+00 -0.3935032E+00 -0.1094212E+00
107 -2.733492 2.295389 1.443570 0.1985326E+00 0.7441944E+00 0.2128871E+01 0.6256234E+01 0.5601624E-01 0.3180263E+00 -0.4500041E+00 -0.1319777E+00
108 -0.019960 3.132546 -0.122994 0.1244255E+00 0.5332918E+00 0.8847032E+00 0.4007104E+01 0.2267126E-01 0.1779218E+00 -0.2225206E+00 -0.4459884E-01
109 -1.271791 -4.423934 0.412377 0.2494908E+00 0.9058805E+00 0.3342988E+01 0.7521418E+01 0.5350036E-02 0.4348761E+00 -0.6432822E+00 -0.2084060E+00
110 1.471703 -3.146679 -0.332883 0.1020036E+00 0.3968128E+00 0.5114894E+00 0.3867109E+01 0.2034974E-01 0.1300737E+00 -0.1609443E+00 -0.3087054E-01
111 2.002446 2.839145 -0.337714 0.1170182E+00 0.4595431E+00 0.7055774E+00 0.4198002E+01 0.2364722E-01 0.1569723E+00 -0.1990588E+00 -0.4208653E-01
112 1.142856 3.178140 0.840832 0.6029962E-01 0.2340803E+00 0.1535241E+00 0.2729643E+01 0.1968015E-01 0.6563654E-01 -0.7275300E-01 -0.7116460E-02
113 1.153583 4.124728 -0.292449 0.2426528E+00 0.8963451E+00 0.3197616E+01 0.7257385E+01 0.2954075E-01 0.4204376E+00 -0.6167889E+00 -0.1963513E+00
114 3.347651 0.094165 0.302609 0.1707098E+00 0.7240240E+00 0.1692384E+01 0.4999857E+01 0.2831340E-01 0.2715047E+00 -0.3620034E+00 -0.9049869E-01
115 -1.586884 -2.937011 0.273761 0.1695158E+00 0.7208211E+00 0.1672763E+01 0.4963665E+01 0.2719290E-01 0.2692166E+00 -0.3582280E+00 -0.8901134E-01
116 -2.830680 -0.158134 2.395855 0.2007040E+00 0.7561259E+00 0.2167796E+01 0.6270165E+01 0.5060284E-01 0.3235641E+00 -0.4580967E+00 -0.1345326E+00
117 -0.621768 -3.529973 1.445536 0.1998763E+00 0.7506975E+00 0.2162392E+01 0.6272157E+01 0.5561151E-01 0.3213035E+00 -0.4549326E+00 -0.1336291E+00
118 1.008488 -2.359873 3.803798 0.2467041E+00 0.8919114E+00 0.3254069E+01 0.7497538E+01 0.9002323E-02 0.4272827E+00 -0.6315876E+00 -0.2043049E+00
119 3.012530 -3.066775 -0.301051 0.2330913E+00 0.8483516E+00 0.2907070E+01 0.7171016E+01 0.2477836E-01 0.3948729E+00 -0.5776579E+00 -0.1827850E+00
120 -1.514837 -0.502109 3.072817 0.1738916E+00 0.7220104E+00 0.1744746E+01 0.5170518E+01 0.2383105E-01 0.2758837E+00 -0.3712649E+00 -0.9538114E-01
121 0.151761 -0.560989 0.185584 0.1841128E+00 0.5488745E+00 0.1584906E+01 0.7480774E+01 0.1195556E-01 0.2625627E+00 -0.3879067E+00 -0.1253441E+00
122 -2.486714 1.225062 2.573918 0.9392667E-01 0.3769425E+00 0.4374996E+00 0.3548022E+01 0.2134620E-01 0.1185488E+00 -0.1428619E+00 -0.2431314E-01
123 0.894601 3.053621 -1.271723 0.2443908E+00 0.9251943E+00 0.3311381E+01 0.7115217E+01 0.1951083E-01 0.4284890E+00 -0.6256794E+00 -0.1971904E+00
124 -3.115820 -0.775240 -1.238167 0.2327437E+00 0.8826126E+00 0.2984017E+01 0.6875532E+01 0.1969335E-01 0.3999534E+00 -0.5792537E+00 -0.1793003E+00
125 -2.560421 0.309528 3.811388 0.2469465E+00 0.8936754E+00 0.3262522E+01 0.7494997E+01 0.1005711E-01 0.4280332E+00 -0.6326475E+00 -0.2046143E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.608351 -0.374022 -1.153322 0.7810274E-02 0.2900982E-01 0.8671768E-03 0.7303179E+00 -0.1927996E+01 0.5717736E-02 -0.4183018E-02 0.1534719E-02
48 -2.093067 1.108687 1.511597 0.2110991E-01 0.7448622E-01 0.6555556E-02 0.1491699E+01 -0.2349084E+01 0.1704400E-01 -0.1546644E-01 0.1577558E-02
49 2.215569 -0.624294 1.589328 0.3909961E-02 0.1581449E-01 0.2223245E-03 0.4228426E+00 -0.1489949E+01 0.2914374E-02 -0.1875127E-02 0.1039247E-02
50 -0.507407 1.641934 0.219257 0.1073562E-01 0.4692972E-01 0.1745969E-02 0.7671449E+00 -0.1431721E+01 0.9321699E-02 -0.6910968E-02 0.2410731E-02
51 -0.669401 -0.709946 1.640992 0.7864649E-02 0.3270089E-01 0.7913756E-03 0.6554193E+00 -0.1368075E+01 0.6343181E-02 -0.4511140E-02 0.1832041E-02
54 0.006080 0.010144 3.146530 0.1147558E-01 0.5570901E-01 0.2084123E-02 0.7221795E+00 -0.1252983E+01 0.1096117E-01 -0.7995077E-02 0.2966088E-02
55 -1.201351 -1.250217 0.223607 0.1007928E-01 0.4319016E-01 0.1506675E-02 0.7503737E+00 -0.1450361E+01 0.8548724E-02 -0.6299909E-02 0.2248815E-02
61 -0.259343 0.957269 1.647846 0.7229444E-02 0.2958579E-01 0.6579579E-03 0.6295616E+00 -0.1383187E+01 0.5707051E-02 -0.4017655E-02 0.1689396E-02
62 0.419059 1.507525 -1.349690 0.7450398E-02 0.2756270E-01 0.9600331E-03 0.7105432E+00 -0.3795848E+01 0.5409804E-02 -0.3928933E-02 0.1480871E-02
65 1.141372 1.916391 1.474335 0.2566263E-01 0.1006343E+00 0.1386282E-01 0.1528864E+01 -0.4356057E+01 0.2318307E-01 -0.2120755E-01 0.1975520E-02
66 1.104269 2.241745 1.042884 0.2576717E-01 0.1031730E+00 0.1497662E-01 0.1501383E+01 -0.5166321E+01 0.2364977E-01 -0.2150627E-01 0.2143493E-02
67 1.951363 1.294980 1.548865 0.1753897E-01 0.6095137E-01 0.3920923E-02 0.1338556E+01 -0.1943780E+01 0.1355801E-01 -0.1187818E-01 0.1679830E-02
72 2.115877 1.608930 0.183253 0.2789255E-01 0.1080623E+00 0.1561339E-01 0.1635884E+01 -0.3580180E+01 0.2537611E-01 -0.2373664E-01 0.1639465E-02
74 1.690473 -0.395728 0.241160 0.9766637E-02 0.4209020E-01 0.1401117E-02 0.7305904E+00 -0.1429923E+01 0.8296312E-02 -0.6070074E-02 0.2226238E-02
79 -1.600613 -1.550574 1.533776 0.3780477E-02 0.1539818E-01 0.1865409E-03 0.4105707E+00 -0.1146353E+01 0.2829782E-02 -0.1810019E-02 0.1019764E-02
83 0.072549 -2.369182 1.484356 0.2022470E-01 0.7120845E-01 0.6027191E-02 0.1452842E+01 -0.2396920E+01 0.1617869E-01 -0.1455526E-01 0.1623427E-02
85 0.627062 -2.564048 0.101431 0.2639204E-01 0.1057175E+00 0.1641358E-01 0.1524947E+01 -0.9781312E+01 0.2433681E-01 -0.2224425E-01 0.2092560E-02
89 1.067199 -1.163024 -1.175306 0.7638171E-02 0.2885465E-01 0.8771783E-03 0.7074779E+00 -0.2002230E+01 0.5659694E-02 -0.4105724E-02 0.1553970E-02
91 1.447958 -2.090020 0.939503 0.2555850E-01 0.9834814E-01 0.1137011E-01 0.1553838E+01 -0.2278034E+01 0.2275874E-01 -0.2093044E-01 0.1828299E-02
92 0.965879 -0.167395 1.634707 0.7377437E-02 0.3025996E-01 0.6891762E-03 0.6366791E+00 -0.1384301E+01 0.5846073E-02 -0.4127154E-02 0.1718918E-02
97 -2.576428 0.646638 0.080726 0.2717240E-01 0.1073549E+00 0.1613999E-01 0.1576418E+01 -0.4632079E+01 0.2494399E-01 -0.2304926E-01 0.1894732E-02
101 -2.563517 -0.217833 0.929768 0.2502177E-01 0.9519500E-01 0.1031156E-01 0.1549515E+01 -0.2128959E+01 0.2201192E-01 -0.2022509E-01 0.1786832E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 1.977042 -0.497040 1.443259 0.3843713E-02 0.1564139E-01 0.1449208E-03 0.4155177E+00 -0.5384992E+00 0.2877701E-02 -0.1845055E-02 0.1032646E-02
53 0.018737 0.040649 1.946471 0.4114060E-02 0.1675419E-01 0.9972121E-04 0.4344508E+00 -0.8500504E-01 0.3095652E-02 -0.2002756E-02 0.1092896E-02
60 -1.538302 -1.504918 1.491132 0.3778890E-02 0.1543009E-01 0.1670399E-03 0.4094351E+00 -0.8520720E+00 0.2834916E-02 -0.1812310E-02 0.1022607E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 82 1 13 2.534374 2.535544 29
2 115 1 24 1.858999 1.859168 22
3 117 1 33 1.810836 1.811181 23
4 84 1 39 1.846971 1.847399 23
5 109 1 41 1.728721 1.728729 21
6 119 2 5 1.728383 1.728417 22
7 73 3 15 2.295459 2.296524 27
8 123 3 23 1.736244 1.736249 20
9 108 3 25 1.977589 1.977840 24
10 113 3 26 1.739970 1.739987 21
11 111 3 34 2.017566 2.018417 25
12 112 3 40 2.296310 2.296886 27
13 44 4 16 2.492243 2.493195 29
14 125 4 21 1.733192 1.733200 20
15 120 4 22 1.853215 1.853633 22
16 45 4 27 2.032639 2.032891 25
17 116 4 35 1.813641 1.814075 22
18 122 4 38 2.103270 2.104128 25
19 90 5 13 2.359289 2.360554 27
20 75 5 18 1.999610 1.999988 24
21 99 5 28 1.729237 1.729276 22
22 76 5 29 2.248108 2.248795 27
23 110 5 39 2.050586 2.051598 25
24 71 6 8 1.723495 1.723513 24
25 68 6 15 2.592368 2.593368 33
26 104 6 20 2.034732 2.035198 25
27 64 6 27 1.849513 1.850039 24
28 103 6 31 2.149141 2.150257 26
29 70 6 40 1.808245 1.808834 25
30 77 7 9 1.728242 1.728250 22
31 47 7 16 2.488920 2.490151 32
32 98 7 25 1.864226 1.864393 22
33 106 7 32 1.847175 1.847614 22
34 107 7 38 1.813605 1.813961 23
35 80 10 16 2.366757 2.368003 27
36 124 10 17 1.727760 1.727784 21
37 78 10 24 1.990225 1.990573 24
38 43 10 32 2.052388 2.053422 26
39 42 10 35 2.279054 2.279709 27
40 96 10 37 1.727425 1.727458 21
41 88 11 13 2.494684 2.495637 29
42 118 11 19 1.733582 1.733589 20
43 93 11 20 1.847536 1.847993 23
44 81 11 22 2.018697 2.018994 25
45 87 11 29 1.820872 1.821340 25
46 86 11 33 2.113269 2.114145 27
47 105 12 15 2.536023 2.537209 29
48 114 12 18 1.856609 1.856794 22
49 95 12 30 1.729054 1.729062 21
50 100 12 31 1.801875 1.802184 23
51 94 12 34 1.861237 1.861699 23
52 121 13 36 1.600737 1.600780 22
53 56 14 17 3.028986 3.059717 33
54 63 14 23 3.115935 3.184844 35
55 59 14 28 3.045314 3.074656 33
56 57 14 36 1.488744 1.488745 21
57 102 15 36 1.603596 1.603608 21
58 69 15 40 2.568331 2.571421 29
59 58 16 36 1.607296 1.607348 23

Timing

Factor
Cpu 26618.08
System 348.34
Elapsed 27531.69


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