GENERAL INFO

Title: /PMoW P01Mo02W07O34-1H-iso-480
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115215
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O34PW7
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: -8
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 0.35
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.72
System 0.05
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -309.5372 eV
Kinetic Energy 349.6940 eV
Coulomb (Steric+OrbInt) Energy -5.1990 eV
XC Energy -353.9755 eV
Solvation -80.1336 eV
Total Bonding Energy -399.1513 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000058762
Orthogonalized Fragments: 0.00039160713150
SCF: 0.00026947080947

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
-21.60378514 -11.87910050 -1.61054145 24.70688982

Quadrupole moment

XX YY ZZ XY XZ YZ
36.86449759 55.82124888 -0.43317639 1.29785758 5.94435326 -38.16235517

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.390975 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.735 40.694 198.504 287.933
Internal Energy (kcal.mol-1): 0.889 0.889 109.636 111.413
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 183.416 189.378
G (kJ.mol-1 // kcal.mol-1) -38402.8 // -9178.5

QTAIM

Geometry in the CP search

Atom x y z
W 1.784726 -2.606402 1.701739
W -1.825553 2.444024 -1.858831
W 1.785539 2.485217 1.889401
W 1.673584 2.528749 -1.871978
W -1.694451 2.622653 1.880299
W -0.153936 -0.013151 3.529316
W 3.658696 -0.150644 -0.043980
O 2.705776 -3.711403 -2.843185
O 2.765745 3.781950 -2.460327
O -2.702910 3.897060 2.545387
O 1.231748 -0.996835 0.010849
O -1.360154 -1.012809 0.021370
O -0.058961 0.828245 -1.257159
O -0.042331 0.823061 1.297685
O -1.473949 -1.141397 3.228987
O 1.331421 -1.186002 -2.937030
O -3.059727 1.316078 1.365702
O 2.954820 1.199331 -1.253669
O -1.386508 -1.172720 -3.239335
O 3.036115 1.204520 1.344322
O -3.071055 1.265063 -1.327683
O 1.254571 -1.177397 2.913822
O -1.641637 3.052882 0.013089
O 0.200135 -3.382876 1.671593
O 1.597196 2.994653 0.043354
O 0.202474 -3.370463 -1.738707
O 3.570714 -1.417993 -1.379090
O 0.113389 -0.159953 -5.324058
O 1.384679 1.521801 -3.411907
O -1.379346 1.567370 3.452782
O 3.513959 -1.396353 1.337455
O -1.322071 1.533164 -3.474978
O 1.318570 1.533847 3.434328
O 0.048465 -0.132627 5.283171
O 0.023384 3.428475 2.106891
O 2.339858 -3.387010 -0.014760
O -0.000988 3.393351 -2.057842
O 2.696665 -3.646232 2.805338
O 5.377131 0.246065 -0.031470
O -2.785660 3.759772 -2.539165
O 2.829588 3.755047 2.522953
Mo 1.808504 -2.663060 -1.748671
Mo -0.084873 -0.042921 -3.577443
P -0.140929 -0.152429 0.012316
H -3.047115 1.130796 0.377217

Total CPs

Type CP Number
3,-3 45
3,-1 65
3,+1 30
3,+3 9

CP type: (3,-3) Atom

CP # x y z rho
1 1.784726 -2.606402 1.701739 0.4361415E+07
2 -1.825553 2.444024 -1.858831 0.4361415E+07
3 1.785539 2.485217 1.889401 0.4361415E+07
4 1.673584 2.528749 -1.871978 0.4361415E+07
5 -1.694451 2.622653 1.880299 0.4361415E+07
6 -0.153936 -0.013151 3.529316 0.4361415E+07
7 3.658696 -0.150644 -0.043980 0.4361415E+07
8 2.705776 -3.711403 -2.843185 0.3193079E+03
9 2.765745 3.781950 -2.460327 0.3191926E+03
10 -2.702910 3.897060 2.545387 0.3192228E+03
11 1.231748 -0.996835 0.010849 0.3188049E+03
12 -1.360154 -1.012809 0.021370 0.3189410E+03
13 -0.058961 0.828245 -1.257159 0.3188025E+03
14 -0.042331 0.823061 1.297685 0.3187969E+03
15 -1.473949 -1.141397 3.228987 0.3192491E+03
16 1.331421 -1.186002 -2.937030 0.3189562E+03
17 -3.059727 1.316078 1.365702 0.3187052E+03
18 2.954820 1.199331 -1.253669 0.3188468E+03
19 -1.386508 -1.172720 -3.239335 0.3193834E+03
20 3.036115 1.204520 1.344322 0.3188879E+03
21 -3.071055 1.265063 -1.327683 0.3191635E+03
22 1.254571 -1.177397 2.913822 0.3188109E+03
23 -1.641637 3.052882 0.013089 0.3188510E+03
24 0.200135 -3.382876 1.671593 0.3192418E+03
25 1.597196 2.994653 0.043354 0.3188675E+03
26 0.202474 -3.370463 -1.738707 0.3193823E+03
27 3.570714 -1.417993 -1.379090 0.3190228E+03
28 0.113389 -0.159953 -5.324058 0.3193073E+03
29 1.384679 1.521801 -3.411907 0.3190083E+03
30 -1.379346 1.567370 3.452782 0.3189056E+03
31 3.513959 -1.396353 1.337455 0.3189738E+03
32 -1.322071 1.533164 -3.474978 0.3189406E+03
33 1.318570 1.533847 3.434328 0.3189730E+03
34 0.048465 -0.132627 5.283171 0.3191827E+03
35 0.023384 3.428475 2.106891 0.3189266E+03
36 2.339858 -3.387010 -0.014760 0.3189459E+03
37 -0.000988 3.393351 -2.057842 0.3189408E+03
38 2.696665 -3.646232 2.805338 0.3191829E+03
39 5.377131 0.246065 -0.031470 0.3191923E+03
40 -2.785660 3.759772 -2.539165 0.3191949E+03
41 2.829588 3.755047 2.522953 0.3191996E+03
42 1.808504 -2.663060 -1.748671 0.1240650E+06
43 -0.084873 -0.042921 -3.577443 0.1240649E+06
44 -0.140929 -0.152429 0.012316 0.2439645E+04
45 -3.047115 1.130796 0.377217 0.4341375E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -3.051796 1.197386 -0.189788 0.4431753E-01 0.1235030E+00 0.8080978E-01 0.3096669E+01 0.9808340E-02 0.3651917E-01 -0.4216259E-01 -0.5643414E-02
48 -2.343331 3.153812 -2.226295 0.2266475E+00 0.8349827E+00 0.2762516E+01 0.6953239E+01 0.1298190E-01 0.3810736E+00 -0.5534015E+00 -0.1723279E+00
49 -2.238878 3.310502 2.239703 0.2321617E+00 0.8471366E+00 0.2884928E+01 0.7133629E+01 0.3229366E-02 0.3929877E+00 -0.5741912E+00 -0.1812035E+00
54 -2.128936 0.236083 -0.608648 0.7134791E-02 0.2667083E-01 0.1138699E-02 0.6831960E+00 0.3693637E+00 0.5204364E-02 -0.3741020E-02 0.1463344E-02
55 0.794107 1.646709 -1.533767 0.3685551E-01 0.1385556E+00 0.4523359E-01 0.2029986E+01 0.2234102E-01 0.3481201E-01 -0.3498512E-01 -0.1731164E-03
56 -2.174236 0.246063 0.552585 0.7197401E-02 0.2749433E-01 0.1212288E-02 0.6724546E+00 0.3699603E+00 0.5352750E-02 -0.3831918E-02 0.1520832E-02
79 2.444064 1.797246 1.584392 0.1675240E+00 0.6958155E+00 0.1605948E+01 0.5041742E+01 0.2758046E-01 0.2621410E+00 -0.3503282E+00 -0.8818714E-01
80 0.617022 0.801249 3.461946 0.8843744E-01 0.3574200E+00 0.3798940E+00 0.3384500E+01 0.1577297E-01 0.1099737E+00 -0.1305923E+00 -0.2061867E-01
82 2.348492 3.170563 2.231776 0.2287567E+00 0.8319645E+00 0.2785686E+01 0.7087036E+01 0.4599624E-02 0.3843342E+00 -0.5606772E+00 -0.1763431E+00
83 2.262365 3.204860 -2.189834 0.2277442E+00 0.8323803E+00 0.2771643E+01 0.7031321E+01 0.1719299E-02 0.3825939E+00 -0.5570928E+00 -0.1744988E+00
85 3.597253 -0.830109 -0.756677 0.1849752E+00 0.7185331E+00 0.1869139E+01 0.5759110E+01 0.4425711E-01 0.2921768E+00 -0.4047204E+00 -0.1125436E+00
86 3.564074 -0.815648 0.693569 0.1748470E+00 0.6747579E+00 0.1645306E+01 0.5583358E+01 0.3622618E-01 0.2694353E+00 -0.3701811E+00 -0.1007458E+00
87 4.586073 0.062716 -0.037180 0.2276236E+00 0.8268102E+00 0.2755105E+01 0.7072444E+01 0.1964073E-02 0.3814504E+00 -0.5561983E+00 -0.1747479E+00
88 2.404121 -0.566918 -0.012122 0.3192203E-01 0.1172293E+00 0.3079330E-01 0.1888258E+01 0.6472484E-01 0.2876151E-01 -0.2821570E-01 0.5458106E-03
89 -3.048964 1.173403 0.598981 0.3096345E+00 -0.1534626E+01 0.5263883E+01 -0.6363452E+01 0.5047808E-02 0.1511256E+00 -0.6859078E+00 -0.5347821E+00
90 -2.491258 1.808225 -1.567262 0.2096836E+00 0.8153270E+00 0.2430904E+01 0.6254926E+01 0.2002930E-01 0.3483799E+00 -0.4929281E+00 -0.1445482E+00
91 -2.406051 1.927818 1.586385 0.1404514E+00 0.5313200E+00 0.1008922E+01 0.4921911E+01 0.1103097E+00 0.1975163E+00 -0.2622025E+00 -0.6468625E-01
92 -1.174944 -0.930743 -1.643181 0.5481298E-02 0.2076853E-01 0.6210659E-03 0.5653878E+00 0.5759134E+01 0.3950683E-02 -0.2709233E-02 0.1241449E-02
93 -1.230614 -0.930708 1.651542 0.6122467E-02 0.2316412E-01 0.8089405E-03 0.6095481E+00 0.2779513E+01 0.4449006E-02 -0.3106981E-02 0.1342025E-02
94 -0.780915 -0.643343 -3.393281 0.2159559E+00 0.8354063E+00 0.2574932E+01 0.6411955E+01 0.1283818E-01 0.3624255E+00 -0.5159995E+00 -0.1535740E+00
95 -0.098018 0.240482 0.528665 0.1787915E+00 0.4860732E+00 0.1357613E+01 0.8044328E+01 0.7988481E-02 0.2439344E+00 -0.3663504E+00 -0.1224161E+00
96 -0.867391 -0.619476 3.365103 0.2276547E+00 0.8916036E+00 0.2921271E+01 0.6559980E+01 0.1055657E-01 0.3923048E+00 -0.5617087E+00 -0.1694039E+00
97 -0.096825 0.393664 2.367616 0.4938051E-01 0.1839339E+00 0.9121352E-01 0.2490065E+01 0.2058872E-01 0.4973929E-01 -0.5349511E-01 -0.3755816E-02
98 -0.928114 1.606240 -1.526589 0.4055232E-01 0.1500583E+00 0.5621299E-01 0.2198093E+01 0.1096958E-01 0.3875313E-01 -0.3999169E-01 -0.1238561E-02
100 -0.857758 1.690274 1.562144 0.3685307E-01 0.1356959E+00 0.4387028E-01 0.2072538E+01 0.2580512E-01 0.3433410E-01 -0.3474423E-01 -0.4101296E-03
101 0.846557 2.969490 1.995699 0.1201815E+00 0.4794107E+00 0.7488697E+00 0.4206957E+01 0.1200450E-01 0.1639376E+00 -0.2080226E+00 -0.4408495E-01
102 0.773004 2.976193 -1.962740 0.1621686E+00 0.6362808E+00 0.1419257E+01 0.5222868E+01 0.3865650E-01 0.2445139E+00 -0.3299577E+00 -0.8544372E-01
103 0.950359 -3.038600 -1.740628 0.2167483E+00 0.8349648E+00 0.2586256E+01 0.6454628E+01 0.1144078E-01 0.3637186E+00 -0.5186960E+00 -0.1549774E+00
104 0.929648 -3.024185 1.682644 0.2262836E+00 0.8826463E+00 0.2872829E+01 0.6560169E+01 0.9464511E-02 0.3883706E+00 -0.5560796E+00 -0.1677090E+00
106 1.493044 -1.802705 -0.857246 0.3669546E-01 0.1398975E+00 0.4752138E-01 0.1995985E+01 0.4224827E-01 0.3495096E-01 -0.3492756E-01 0.2340280E-04
108 1.475988 -1.768614 0.842768 0.4765368E-01 0.1781505E+00 0.8407543E-01 0.2422814E+01 0.1971834E-01 0.4767616E-01 -0.5081468E-01 -0.3138525E-02
109 1.492087 -1.843204 2.335252 0.1372076E+00 0.5691504E+00 0.1046156E+01 0.4419264E+01 0.4248526E-02 0.1996595E+00 -0.2570314E+00 -0.5737189E-01
110 2.288124 -3.222091 -2.332220 0.2138020E+00 0.7809034E+00 0.2413888E+01 0.6745834E+01 0.1530696E-01 0.3496441E+00 -0.5040623E+00 -0.1544182E+00
111 2.081430 -3.026139 -0.825438 0.1316602E+00 0.5067637E+00 0.8792831E+00 0.4633389E+01 0.4369784E-01 0.1822953E+00 -0.2378998E+00 -0.5560442E-01
112 2.072979 -3.004203 0.783270 0.1350728E+00 0.5244726E+00 0.9495167E+00 0.4672010E+01 0.3430404E-01 0.1895096E+00 -0.2479011E+00 -0.5839150E-01
113 2.277667 -3.166923 2.296289 0.2241898E+00 0.8317508E+00 0.2713895E+01 0.6854564E+01 0.1898240E-01 0.3761788E+00 -0.5444200E+00 -0.1682411E+00
115 3.270154 0.568640 -0.676915 0.1385696E+00 0.5819739E+00 0.1074129E+01 0.4393624E+01 0.1055446E-01 0.2035363E+00 -0.2615790E+00 -0.5804277E-01
117 2.718046 -2.001858 -1.542536 0.7381009E-01 0.2989160E+00 0.2538528E+00 0.2994035E+01 0.9028666E-02 0.8710954E-01 -0.9949008E-01 -0.1238054E-01
118 -0.514421 -2.224663 -2.502277 0.6504559E-02 0.2597742E-01 0.1131202E-02 0.6012388E+00 0.6475199E+00 0.4980346E-02 -0.3466337E-02 0.1514008E-02
119 0.021048 -0.104041 -4.509423 0.2135871E+00 0.7809722E+00 0.2411340E+01 0.6733942E+01 0.1573331E-01 0.3492879E+00 -0.5033328E+00 -0.1540449E+00
120 0.679010 0.777153 -3.471383 0.8078112E-01 0.3275908E+00 0.3110200E+00 0.3175396E+01 0.1395295E-01 0.9794140E-01 -0.1139851E+00 -0.1604371E-01
121 -0.071011 0.381819 -2.378394 0.3784527E-01 0.1437069E+00 0.5100252E-01 0.2045604E+01 0.2330280E-01 0.3619979E-01 -0.3647286E-01 -0.2730672E-03
122 -0.103850 0.244433 -0.497006 0.1827754E+00 0.5203246E+00 0.1490014E+01 0.7795936E+01 0.3267765E-02 0.2557381E+00 -0.3813951E+00 -0.1256570E+00
123 -0.044315 -0.076005 4.475337 0.2241672E+00 0.8318862E+00 0.2713109E+01 0.6852295E+01 0.2046517E-01 0.3761614E+00 -0.5443513E+00 -0.1681899E+00
126 1.544166 -1.880151 -2.363534 0.1276850E+00 0.5181256E+00 0.8643990E+00 0.4306040E+01 0.4681473E-02 0.1793155E+00 -0.2290996E+00 -0.4978410E-01
128 -1.544763 1.949727 -2.708311 0.1503512E+00 0.5893973E+00 0.1206999E+01 0.4970305E+01 0.4952482E-01 0.2202947E+00 -0.2932401E+00 -0.7294539E-01
129 -1.516737 2.047820 2.705850 0.1510823E+00 0.6015610E+00 0.1232722E+01 0.4909334E+01 0.5203456E-01 0.2233129E+00 -0.2962355E+00 -0.7292259E-01
130 -0.727924 0.788112 -3.502467 0.1152920E+00 0.4445211E+00 0.6580712E+00 0.4233692E+01 0.3118783E-01 0.1525021E+00 -0.1938739E+00 -0.4137180E-01
131 -0.794539 0.825998 3.470636 0.1233294E+00 0.4794089E+00 0.7783241E+00 0.4392225E+01 0.2531920E-01 0.1676378E+00 -0.2154234E+00 -0.4778557E-01
132 0.587514 -0.633670 3.188176 0.1442345E+00 0.5946136E+00 0.1158903E+01 0.4597201E+01 0.7800758E-02 0.2130005E+00 -0.2773477E+00 -0.6434713E-01
133 0.653320 -0.648193 -3.223847 0.1359755E+00 0.5521156E+00 0.9910069E+00 0.4487635E+01 0.1091843E-01 0.1952565E+00 -0.2524841E+00 -0.5722759E-01
134 0.413247 -0.489336 0.012748 0.1808229E+00 0.5016297E+00 0.1418331E+01 0.7943021E+01 0.5740696E-02 0.2496239E+00 -0.3738404E+00 -0.1242165E+00
135 0.856029 1.623918 1.569721 0.3427935E-01 0.1262868E+00 0.3674021E-01 0.1973830E+01 0.8678632E-01 0.3143398E-01 -0.3129628E-01 0.1377051E-03
137 2.683962 -1.960208 1.498243 0.8733395E-01 0.3524091E+00 0.3684818E+00 0.3361537E+01 0.1331384E-01 0.1080947E+00 -0.1280871E+00 -0.1999242E-01
138 -0.854754 2.930326 -1.955962 0.1051256E+00 0.4243624E+00 0.5575796E+00 0.3802397E+01 0.1106908E-01 0.1379601E+00 -0.1698297E+00 -0.3186956E-01
139 -0.771423 3.036056 1.994377 0.1542570E+00 0.6235240E+00 0.1300373E+01 0.4903445E+01 0.5080210E-01 0.2313130E+00 -0.3067450E+00 -0.7543198E-01
140 1.522841 1.968097 2.705330 0.1716315E+00 0.6670574E+00 0.1585595E+01 0.5475767E+01 0.4220875E-01 0.2633700E+00 -0.3599757E+00 -0.9660566E-01
141 1.631442 2.759612 -0.851627 0.1293455E+00 0.5407150E+00 0.9205637E+00 0.4215963E+01 0.1384089E-01 0.1851039E+00 -0.2350291E+00 -0.4992519E-01
142 -0.640087 -0.504492 0.016218 0.2312994E+00 0.1092010E+01 0.3820841E+01 0.5499767E+01 0.4331356E-02 0.4322432E+00 -0.5914840E+00 -0.1592408E+00
143 3.316961 0.567065 0.681232 0.1096219E+00 0.4604888E+00 0.6448483E+00 0.3757421E+01 0.1015596E-01 0.1488419E+00 -0.1825616E+00 -0.3371970E-01
144 -1.723125 2.753775 -0.863651 0.1280083E+00 0.5279498E+00 0.8939669E+00 0.4243757E+01 0.1099775E-01 0.1813454E+00 -0.2307034E+00 -0.4935796E-01
146 1.681919 2.741079 0.902554 0.1467174E+00 0.6104403E+00 0.1203679E+01 0.4607223E+01 0.9704979E-02 0.2189248E+00 -0.2852396E+00 -0.6631476E-01
147 2.343763 1.818018 -1.530854 0.1376617E+00 0.5787775E+00 0.1062934E+01 0.4369752E+01 0.1245473E-01 0.2018427E+00 -0.2589910E+00 -0.5714829E-01
148 -1.667951 2.832314 0.881207 0.1489313E+00 0.6193062E+00 0.1242620E+01 0.4656052E+01 0.1886243E-01 0.2233645E+00 -0.2919024E+00 -0.6853790E-01
149 1.509825 1.980298 -2.686696 0.1763409E+00 0.6853505E+00 0.1685304E+01 0.5575566E+01 0.4238255E-01 0.2734425E+00 -0.3755473E+00 -0.1021048E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.518057 1.881338 -0.018398 0.1472894E-01 0.6873242E-01 0.3662538E-02 0.8873003E+00 -0.1414918E+01 0.1399650E-01 -0.1080989E-01 0.3186606E-02
51 -1.814691 0.436271 -0.724114 0.6826921E-02 0.2674217E-01 0.7392687E-03 0.6330792E+00 -0.1973853E+01 0.5162440E-02 -0.3639339E-02 0.1523101E-02
52 -1.772635 0.494856 0.764152 0.6521987E-02 0.2615748E-01 0.6455503E-03 0.5997689E+00 -0.1701066E+01 0.5013264E-02 -0.3487160E-02 0.1526105E-02
53 1.547521 0.467848 -0.794514 0.7122966E-02 0.2932005E-01 0.6466373E-03 0.6197500E+00 -0.1383859E+01 0.5643805E-02 -0.3957596E-02 0.1686208E-02
58 -0.758284 1.252244 2.288854 0.2522569E-01 0.9811523E-01 0.1341715E-01 0.1523872E+01 -0.4651690E+01 0.2258233E-01 -0.2063585E-01 0.1946477E-02
59 0.682316 1.640180 0.018268 0.7585867E-02 0.3157337E-01 0.7395526E-03 0.6391963E+00 -0.1369951E+01 0.6103128E-02 -0.4312913E-02 0.1790215E-02
61 -0.019324 2.040168 2.865216 0.1227649E-01 0.5728281E-01 0.2024343E-02 0.7859212E+00 -0.1196834E+01 0.1142296E-01 -0.8525215E-02 0.2897743E-02
62 -0.002940 2.009953 -2.859343 0.1198101E-01 0.5511062E-01 0.1914886E-02 0.7843925E+00 -0.1214758E+01 0.1098628E-01 -0.8194914E-02 0.2791370E-02
63 -0.125441 2.081730 -1.646110 0.2317725E-01 0.8890204E-01 0.1074682E-01 0.1460398E+01 -0.4001873E+01 0.2022669E-01 -0.1822787E-01 0.1998820E-02
65 0.600985 1.104567 2.380303 0.2473883E-01 0.9889309E-01 0.1383109E-01 0.1463566E+01 -0.5815611E+01 0.2251287E-01 -0.2030248E-01 0.2210399E-02
66 -0.610018 1.002874 -2.431540 0.2396040E-01 0.9227949E-01 0.1137864E-01 0.1487070E+01 -0.3569151E+01 0.2109767E-01 -0.1912546E-01 0.1972204E-02
67 0.119373 2.090586 1.683624 0.2176902E-01 0.8158105E-01 0.8785559E-02 0.1433581E+01 -0.3431038E+01 0.1846988E-01 -0.1654450E-01 0.1925379E-02
68 -0.023245 2.986351 -0.161234 0.5660668E-02 0.2341117E-01 0.6411899E-03 0.5292198E+00 -0.3216268E+01 0.4418098E-02 -0.2983403E-02 0.1434695E-02
69 2.095966 0.021658 -2.082407 0.4730899E-02 0.1926912E-01 0.4633212E-03 0.4767867E+00 -0.9471124E+01 0.3594322E-02 -0.2371365E-02 0.1222957E-02
71 -1.121866 -0.876183 -1.649016 0.5479482E-02 0.2095227E-01 0.5751109E-03 0.5601201E+00 -0.7142736E+01 0.3981037E-02 -0.2724005E-02 0.1257032E-02
73 -1.124802 -0.828635 1.661505 0.6107982E-02 0.2342354E-01 0.6906222E-03 0.6004224E+00 -0.4133970E+01 0.4489924E-02 -0.3123963E-02 0.1365961E-02
74 0.748370 -0.609103 1.539388 0.9439721E-02 0.4066576E-01 0.1251140E-02 0.7144681E+00 -0.1387257E+01 0.7988226E-02 -0.5810012E-02 0.2178214E-02
76 1.604840 0.467533 0.837754 0.6525769E-02 0.2612099E-01 0.5087398E-03 0.6011871E+00 -0.1374757E+01 0.5007815E-02 -0.3485383E-02 0.1522432E-02
77 2.136502 -0.022799 2.070646 0.4619170E-02 0.1874122E-01 0.4200195E-03 0.4710733E+00 -0.4402185E+01 0.3491391E-02 -0.2297476E-02 0.1193915E-02
78 2.510007 1.780222 0.047825 0.1262153E-01 0.6275469E-01 0.2641218E-02 0.7513119E+00 -0.1263378E+01 0.1242363E-01 -0.9158586E-02 0.3265043E-02
81 0.775805 -0.605819 -1.554209 0.8240966E-02 0.3467206E-01 0.9263228E-03 0.6682367E+00 -0.1406001E+01 0.6744058E-02 -0.4820100E-02 0.1923957E-02
84 1.715908 -2.184228 -0.212861 0.2476933E-01 0.9534946E-01 0.1197669E-01 0.1521080E+01 -0.3349844E+01 0.2193467E-01 -0.2003197E-01 0.1902700E-02
99 -0.796951 1.653617 0.029882 0.7786545E-02 0.3212473E-01 0.7699365E-03 0.6561680E+00 -0.1373547E+01 0.6232422E-02 -0.4433662E-02 0.1798760E-02
105 -0.254373 -2.069960 -2.549264 0.6318875E-02 0.2805162E-01 0.8219169E-03 0.5305440E+00 -0.2013904E+01 0.5295379E-02 -0.3577853E-02 0.1717526E-02
107 2.980736 -2.010488 -0.033060 0.1208768E-01 0.5516724E-01 0.1976312E-02 0.7952495E+00 -0.1240280E+01 0.1102253E-01 -0.8253247E-02 0.2769282E-02
116 2.272865 -1.369732 -0.786324 0.1976963E-01 0.7287172E-01 0.6488994E-02 0.1366842E+01 -0.2588893E+01 0.1629546E-01 -0.1437299E-01 0.1922471E-02
124 2.331408 -1.219466 0.679302 0.2336055E-01 0.9188408E-01 0.1189182E-01 0.1431676E+01 -0.5609993E+01 0.2079519E-01 -0.1861936E-01 0.2175830E-02
125 0.525495 0.974787 -2.450744 0.2179452E-01 0.8189884E-01 0.8215396E-02 0.1430807E+01 -0.2571956E+01 0.1853237E-01 -0.1659002E-01 0.1942343E-02
127 -2.290181 0.354959 -0.065085 0.6230946E-02 0.2299211E-01 0.5367617E-03 0.6323501E+00 -0.1886077E+01 0.4437814E-02 -0.3127598E-02 0.1310215E-02
145 -0.686734 -1.750837 -1.611829 0.2999493E-02 0.1085895E-01 0.6819780E-04 0.3958876E+00 -0.1137967E+01 0.1988946E-02 -0.1263156E-02 0.7257904E-03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
50 -1.672088 1.037455 0.038708 0.4413754E-02 0.1770872E-01 0.1326424E-03 0.4621393E+00 -0.3324798E+00 0.3292449E-02 -0.2157718E-02 0.1134731E-02
57 -0.014797 1.784907 -2.578955 0.1146031E-01 0.5129782E-01 0.1027493E-02 0.7825434E+00 -0.4966681E+00 0.1022225E-01 -0.7620049E-02 0.2602203E-02
60 -0.019320 1.831398 2.580607 0.1177076E-01 0.5322789E-01 0.1089775E-02 0.7885237E+00 -0.5540458E+00 0.1062013E-01 -0.7933278E-02 0.2686847E-02
64 -0.034178 2.243448 0.016864 0.4340317E-02 0.1804220E-01 0.1342908E-03 0.4410888E+00 -0.3089353E+00 0.3338626E-02 -0.2166702E-02 0.1171925E-02
70 1.660913 -0.019312 -1.614059 0.3970012E-02 0.1657481E-01 0.1258260E-03 0.4138259E+00 -0.2638761E+00 0.3048263E-02 -0.1952824E-02 0.1095439E-02
72 1.527242 1.003435 0.048821 0.4035935E-02 0.1651216E-01 0.9882182E-04 0.4269557E+00 -0.2080505E+00 0.3045776E-02 -0.1963510E-02 0.1082265E-02
75 1.715701 -0.008906 1.617085 0.3951832E-02 0.1652904E-01 0.1261613E-03 0.4118095E+00 -0.2032669E+00 0.3038458E-02 -0.1944655E-02 0.1093803E-02
114 -0.413989 -1.567741 -1.635448 0.2947980E-02 0.1123708E-01 0.5515893E-04 0.3716782E+00 -0.8182294E+00 0.2046871E-02 -0.1284472E-02 0.7623994E-03
136 2.635177 -1.812416 -0.048029 0.1138818E-01 0.5053973E-01 0.9812557E-03 0.7859660E+00 -0.4004569E+00 0.1007839E-01 -0.7521854E-02 0.2556540E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 108 1 13 2.399082 2.400545 29
2 109 1 24 1.947374 1.947770 27
3 104 1 26 1.764864 1.764903 21
4 137 1 33 2.141768 2.142296 28
5 112 1 39 1.965678 1.966169 23
6 113 1 41 1.769410 1.769426 23
7 110 2 5 1.761273 1.761313 22
8 98 3 15 2.468521 2.469693 29
9 90 3 23 1.795367 1.795494 25
10 144 3 25 1.977023 1.977351 25
11 128 3 34 1.922262 1.922745 23
12 138 3 40 2.066365 2.066834 25
13 48 3 43 1.765178 1.765203 22
14 135 4 16 2.540473 2.541519 29
15 79 4 22 1.871159 1.871568 26
16 146 4 27 1.924289 1.924757 25
17 140 4 35 1.873490 1.873930 22
18 101 4 38 2.010530 2.010997 26
19 82 4 44 1.761787 1.761789 20
20 106 5 13 2.490957 2.492131 29
21 126 5 18 1.954868 1.955447 23
22 103 5 28 1.754951 1.755024 21
23 117 5 29 2.189101 2.189808 28
24 111 5 39 1.952661 1.953354 23
25 83 6 8 1.763373 1.763377 20
26 55 6 15 2.504282 2.505537 30
27 147 6 20 1.947107 1.947519 23
28 141 6 27 1.972663 1.973086 23
29 149 6 31 1.862469 1.862813 22
30 102 6 40 1.893745 1.894172 25
31 49 7 9 1.755974 1.755981 25
32 100 7 16 2.511468 2.512576 29
33 91 7 19 1.958552 1.959460 27
34 148 7 25 1.916861 1.917397 23
35 129 7 32 1.919795 1.920327 23
36 139 7 38 1.910929 1.911449 25
37 97 10 16 2.385767 2.387079 29
38 96 10 17 1.762264 1.762316 24
39 132 10 24 1.928262 1.928622 23
40 131 10 32 2.001383 2.001940 23
41 80 10 35 2.137872 2.138356 29
42 123 10 37 1.769533 1.769548 23
43 88 11 13 2.570821 2.571958 29
44 115 11 20 1.944538 1.944978 23
45 143 11 22 2.037513 2.037858 25
46 85 11 29 1.842942 1.843219 23
47 86 11 33 1.865770 1.866172 22
48 87 11 42 1.763676 1.763696 23
49 121 12 15 2.478571 2.479734 29
50 133 12 18 1.929417 1.929979 23
51 94 12 21 1.756422 1.756543 24
52 119 12 30 1.761724 1.761762 24
53 120 12 31 2.152984 2.153687 26
54 130 12 34 2.006291 2.006981 23
55 134 13 36 1.611603 1.611625 22
56 93 14 17 3.212209 3.258389 35
57 56 14 19 3.181115 3.226953 35
58 92 14 21 3.264731 3.317952 35
59 54 14 23 3.152115 3.170874 35
60 142 14 36 1.492262 1.492262 20
61 122 15 36 1.606241 1.606280 22
62 95 16 36 1.616624 1.616645 26
63 89 19 45 1.005780 1.005848 20
64 118 21 28 3.099487 3.107322 33
65 46 23 45 1.710346 1.714436 22

Timing

Factor
Cpu 31999.24
System 361.44
Elapsed 33006.37


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