GENERAL INFO

Title: /AsTaW As01Ta06W05O39-2H-iso-18159120
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114736
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO39Ta6W5
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: -11
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 0.56
System 0.03
Elapsed 2.17

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.55

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.82
System 0.06
Elapsed 2.53

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 0.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.06
Elapsed 2.33

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -356.8685 eV
Kinetic Energy 417.6987 eV
Coulomb (Steric+OrbInt) Energy 46.1116 eV
XC Energy -440.4456 eV
Solvation -143.4041 eV
Total Bonding Energy -476.9080 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060200
Orthogonalized Fragments: 0.00040092275662
SCF: 0.00029634086042

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
-1.18038053 9.28104430 -2.34784351 9.64590330

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.31057999 24.68106296 -14.64455114 42.56135053 29.94631540 -8.25077054

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.968721 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.549 41.800 236.603 327.952
Internal Energy (kcal.mol-1): 0.889 0.889 129.403 131.180
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 221.106 227.068
G (kJ.mol-1 // kcal.mol-1) -45872.4 // -10963.8

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.116791 -2.597735 2.639239
Ta 2.489738 -2.695049 0.023320
Ta -2.590574 -0.287802 -2.722217
Ta -2.581696 0.106445 2.609848
Ta 2.598533 -0.199143 2.565364
Ta 2.677331 0.050059 -2.551955
As -0.073646 -0.061783 -0.024649
W 0.092699 2.474691 -2.563769
W -0.119391 2.557419 2.579405
W 2.554725 2.570886 -0.086912
W -2.589548 2.520000 0.094956
W -2.606529 -2.564621 -0.065685
O 0.937201 -1.017542 0.970678
O -1.122921 -0.986504 -0.982585
O 0.956435 0.924040 -0.992946
O -1.001717 0.978509 1.004183
O -3.130466 -1.155608 1.146045
O 3.180667 -1.190030 -1.172503
O -3.054413 1.209534 -1.071686
O 3.030894 1.240811 1.156537
O 1.371426 -1.274543 -3.189307
O 1.119207 1.215387 3.010878
O -1.174747 1.172937 -3.036950
O -1.232537 -1.163847 3.137251
O -1.112994 2.994978 -1.114326
O -1.272916 -3.001133 1.225403
O 1.118860 3.048504 1.134342
O 1.169688 -3.105209 -1.255808
O 3.475049 -1.556761 1.545705
O -3.488377 -1.683006 -1.540050
O 3.468456 1.632574 -1.467887
O -3.473439 1.643232 1.555073
O 1.508899 -1.518179 3.563854
O 1.507579 1.541969 -3.438592
O -1.523313 1.619610 3.497713
O -1.953490 -1.426707 -3.985147
O -1.512665 -3.635595 -1.307273
O -1.487136 3.453653 1.524633
O 1.488043 -3.529926 1.570998
O 1.488368 3.416601 -1.504998
O -0.255499 -3.862607 3.886146
O 3.989361 -0.079167 -3.797137
O -0.237574 3.753474 -3.738897
O 0.246657 3.823306 3.758808
O 3.774749 -3.965727 -0.243196
O 3.705776 3.866075 0.254533
O -3.729681 3.835830 -0.249654
O -3.849797 -3.777389 0.268583
O -4.058194 0.384829 -3.581718
O -3.880514 -0.152493 3.844131
O 3.841375 0.228736 3.816006
H 1.164174 -1.967779 -2.469811
H -0.532007 -3.363305 -1.267478

Total CPs

Type CP Number
3,-3 53
3,-1 79
3,+1 40
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.116791 -2.597735 2.639239 0.3882647E+07
2 2.489738 -2.695049 0.023320 0.3882647E+07
3 -2.590574 -0.287802 -2.722217 0.3882647E+07
4 -2.581696 0.106445 2.609848 0.3882646E+07
5 2.598533 -0.199143 2.565364 0.3882647E+07
6 2.677331 0.050059 -2.551955 0.3882647E+07
7 -0.073646 -0.061783 -0.024649 0.4276089E+05
8 0.092699 2.474691 -2.563769 0.4361415E+07
9 -0.119391 2.557419 2.579405 0.4361415E+07
10 2.554725 2.570886 -0.086912 0.4361415E+07
11 -2.589548 2.520000 0.094956 0.4361415E+07
12 -2.606529 -2.564621 -0.065685 0.4361415E+07
13 0.937201 -1.017542 0.970678 0.3190058E+03
14 -1.122921 -0.986504 -0.982585 0.3190587E+03
15 0.956435 0.924040 -0.992946 0.3190159E+03
16 -1.001717 0.978509 1.004183 0.3189919E+03
17 -3.130466 -1.155608 1.146045 0.3188412E+03
18 3.180667 -1.190030 -1.172503 0.3188210E+03
19 -3.054413 1.209534 -1.071686 0.3190352E+03
20 3.030894 1.240811 1.156537 0.3188642E+03
21 1.371426 -1.274543 -3.189307 0.3186710E+03
22 1.119207 1.215387 3.010878 0.3188919E+03
23 -1.174747 1.172937 -3.036950 0.3188486E+03
24 -1.232537 -1.163847 3.137251 0.3188320E+03
25 -1.112994 2.994978 -1.114326 0.3188525E+03
26 -1.272916 -3.001133 1.225403 0.3188485E+03
27 1.118860 3.048504 1.134342 0.3188584E+03
28 1.169688 -3.105209 -1.255808 0.3189663E+03
29 3.475049 -1.556761 1.545705 0.3188837E+03
30 -3.488377 -1.683006 -1.540050 0.3188652E+03
31 3.468456 1.632574 -1.467887 0.3189073E+03
32 -3.473439 1.643232 1.555073 0.3188945E+03
33 1.508899 -1.518179 3.563854 0.3188332E+03
34 1.507579 1.541969 -3.438592 0.3189055E+03
35 -1.523313 1.619610 3.497713 0.3188871E+03
36 -1.953490 -1.426707 -3.985147 0.3190529E+03
37 -1.512665 -3.635595 -1.307273 0.3186798E+03
38 -1.487136 3.453653 1.524633 0.3189189E+03
39 1.488043 -3.529926 1.570998 0.3188304E+03
40 1.488368 3.416601 -1.504998 0.3189053E+03
41 -0.255499 -3.862607 3.886146 0.3190451E+03
42 3.989361 -0.079167 -3.797137 0.3190467E+03
43 -0.237574 3.753474 -3.738897 0.3191783E+03
44 0.246657 3.823306 3.758808 0.3191721E+03
45 3.774749 -3.965727 -0.243196 0.3190115E+03
46 3.705776 3.866075 0.254533 0.3191790E+03
47 -3.729681 3.835830 -0.249654 0.3191509E+03
48 -3.849797 -3.777389 0.268583 0.3191724E+03
49 -4.058194 0.384829 -3.581718 0.3190158E+03
50 -3.880514 -0.152493 3.844131 0.3190616E+03
51 3.841375 0.228736 3.816006 0.3190475E+03
52 1.164174 -1.967779 -2.469811 0.4174671E+00
53 -0.532007 -3.363305 -1.267478 0.4176320E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.756226 0.526801 1.767993 0.4389909E-01 0.1849469E+00 0.8429457E-01 0.2035441E+01 0.1419197E-01 0.4650985E-01 -0.4678296E-01 -0.2731124E-03
60 -2.825818 0.495853 -1.852400 0.5978568E-01 0.2611202E+00 0.1814846E+00 0.2412318E+01 0.5800021E-02 0.6976608E-01 -0.7425211E-01 -0.4486025E-02
61 -3.378112 0.072994 -3.181555 0.1921675E+00 0.7260988E+00 0.1984605E+01 0.6073196E+01 0.2487797E-01 0.3047556E+00 -0.4279866E+00 -0.1232309E+00
62 -3.278539 -0.031458 3.272135 0.2013674E+00 0.7648437E+00 0.2194618E+01 0.6232885E+01 0.4973345E-02 0.3261065E+00 -0.4610022E+00 -0.1348956E+00
64 -3.276643 -3.218441 0.112885 0.2242790E+00 0.8376223E+00 0.2728298E+01 0.6811027E+01 0.4980365E-02 0.3773149E+00 -0.5452242E+00 -0.1679093E+00
69 -3.026549 0.101212 0.113765 0.5771960E-02 0.2252193E-01 0.7167068E-03 0.5682591E+00 0.2289956E+01 0.4286917E-02 -0.2943352E-02 0.1343565E-02
71 -3.041477 0.916146 2.044904 0.1034293E+00 0.4307054E+00 0.5723235E+00 0.3646183E+01 0.1885401E-01 0.1372189E+00 -0.1667614E+00 -0.2954251E-01
72 -3.053298 -1.021479 -2.089910 0.1111587E+00 0.4488496E+00 0.6593920E+00 0.3945343E+01 0.2509364E-01 0.1485943E+00 -0.1849763E+00 -0.3638193E-01
74 -2.859920 -0.563550 1.832962 0.1168356E+00 0.4971839E+00 0.7685661E+00 0.3870093E+01 0.1248900E-01 0.1630368E+00 -0.2017777E+00 -0.3874084E-01
80 -3.045920 2.045369 0.875122 0.1533153E+00 0.5875507E+00 0.1225466E+01 0.5150828E+01 0.2604976E-01 0.2240240E+00 -0.3011603E+00 -0.7713630E-01
81 -2.827026 1.810890 -0.531081 0.1962717E+00 0.7877068E+00 0.2171833E+01 0.5798887E+01 0.1567051E-01 0.3216104E+00 -0.4462941E+00 -0.1246837E+00
87 -1.801803 2.757640 -0.546559 0.1317380E+00 0.5430596E+00 0.9422485E+00 0.4327968E+01 0.1244196E-01 0.1884410E+00 -0.2411170E+00 -0.5267606E-01
90 -2.248381 -0.898392 -3.400139 0.1980191E+00 0.7692833E+00 0.2158019E+01 0.6026134E+01 0.1186154E-01 0.3213724E+00 -0.4504240E+00 -0.1290516E+00
91 -1.814174 -0.619425 -1.816684 0.4590231E-01 0.1972853E+00 0.9772557E-01 0.2055461E+01 0.2329714E-01 0.4977723E-01 -0.5023313E-01 -0.4559003E-03
93 -2.008194 -3.116726 -0.717170 0.1369448E+00 0.5043535E+00 0.9349801E+00 0.4971115E+01 0.9835608E-01 0.1885256E+00 -0.2509627E+00 -0.6243718E-01
94 -1.860165 -0.570947 2.880047 0.1451707E+00 0.6119120E+00 0.1209030E+01 0.4515674E+01 0.1122054E-01 0.2171185E+00 -0.2812589E+00 -0.6414047E-01
95 -1.842991 0.482704 -2.877721 0.1012751E+00 0.4420018E+00 0.5846269E+00 0.3430522E+01 0.8558851E-02 0.1368460E+00 -0.1631916E+00 -0.2634556E-01
97 -2.016478 0.905266 3.066714 0.1079052E+00 0.4418857E+00 0.6209170E+00 0.3813940E+01 0.1613092E-01 0.1438695E+00 -0.1772676E+00 -0.3339809E-01
98 -1.890420 -2.784058 0.621514 0.1537625E+00 0.6382532E+00 0.1324847E+01 0.4764721E+01 0.1511654E-01 0.2330880E+00 -0.3066126E+00 -0.7352467E-01
100 -1.827914 -1.736352 -0.508637 0.5174944E-01 0.2044350E+00 0.1082909E+00 0.2422334E+01 0.2176269E-01 0.5470624E-01 -0.5830374E-01 -0.3597493E-02
101 -1.761441 1.717387 0.541229 0.4743030E-01 0.1879340E+00 0.8775651E-01 0.2278772E+01 0.1164070E-01 0.4916645E-01 -0.5134940E-01 -0.2182951E-02
102 -1.996180 2.998494 0.849928 0.1150840E+00 0.4545143E+00 0.6658036E+00 0.4128167E+01 0.2097474E-01 0.1539320E+00 -0.1942354E+00 -0.4030342E-01
103 -0.283639 -1.310174 -3.557935 0.4081188E-02 0.1358164E-01 0.3370428E-03 0.5288167E+00 0.1709515E+00 0.2562865E-02 -0.1730320E-02 0.8325453E-03
107 0.029743 -3.285772 -1.263410 0.4359491E-01 0.1127839E+00 0.7460843E-01 0.3299329E+01 0.1980994E-02 0.3430196E-01 -0.4040793E-01 -0.6105975E-02
108 -0.750805 -3.423023 -1.274710 0.2976091E+00 -0.1465168E+01 0.4804994E+01 -0.6239300E+01 0.3644486E-02 0.1367063E+00 -0.6397047E+00 -0.5029984E+00
110 -0.619157 -2.800770 1.889055 0.1119554E+00 0.4843972E+00 0.7167466E+00 0.3699588E+01 0.7054773E-02 0.1554025E+00 -0.1897056E+00 -0.3430316E-01
113 -0.550837 1.734396 1.757125 0.4637707E-01 0.1848180E+00 0.8380873E-01 0.2232069E+01 0.2113653E-01 0.4799162E-01 -0.4977872E-01 -0.1787106E-02
114 -0.868238 2.048565 3.053964 0.1515314E+00 0.5885651E+00 0.1204147E+01 0.5042619E+01 0.3632240E-01 0.2217571E+00 -0.2963729E+00 -0.7461582E-01
115 -0.595975 -1.836583 2.895454 0.1111365E+00 0.4716743E+00 0.6872974E+00 0.3753174E+01 0.2560142E-01 0.1523739E+00 -0.1868291E+00 -0.3445529E-01
116 0.000269 -2.062639 -1.086798 0.7828084E-02 0.2955165E-01 0.1333782E-02 0.7196543E+00 0.1930303E+01 0.5811398E-02 -0.4234885E-02 0.1576513E-02
117 0.246316 -1.245998 -1.898565 0.5224862E-02 0.2051003E-01 0.5721272E-03 0.5285729E+00 0.1547228E+01 0.3870048E-02 -0.2612590E-02 0.1257459E-02
118 -0.583711 -0.506535 -0.486276 0.1872736E+00 0.4970636E+00 0.1323643E+01 0.8498237E+01 0.2592266E-01 0.2588508E+00 -0.3934356E+00 -0.1345849E+00
123 0.420521 0.413942 -0.490825 0.1760348E+00 0.4498784E+00 0.1129635E+01 0.8469331E+01 0.6325685E-02 0.2337368E+00 -0.3550039E+00 -0.1212672E+00
124 -0.519080 0.439186 0.470005 0.1723198E+00 0.4375938E+00 0.1069937E+01 0.8402994E+01 0.8664732E-02 0.2261447E+00 -0.3428910E+00 -0.1167463E+00
125 -0.082018 -3.276203 3.307940 0.1990921E+00 0.7543633E+00 0.2138382E+01 0.6200915E+01 0.2970813E-02 0.3206332E+00 -0.4526755E+00 -0.1320424E+00
127 0.511970 1.665598 -1.742487 0.5002562E-01 0.1980774E+00 0.9981465E-01 0.2362829E+01 0.2001662E-01 0.5251386E-01 -0.5550837E-01 -0.2994510E-02
128 0.542809 1.835939 2.795498 0.1665212E+00 0.6849834E+00 0.1555652E+01 0.5070481E+01 0.1648768E-01 0.2588804E+00 -0.3465149E+00 -0.8763452E-01
132 -0.084106 3.164219 -3.197009 0.2248997E+00 0.8357565E+00 0.2731489E+01 0.6857749E+01 0.1806696E-02 0.3781014E+00 -0.5472637E+00 -0.1691623E+00
133 0.844071 -3.081717 2.064151 0.1318257E+00 0.5337600E+00 0.9421758E+00 0.4408262E+01 0.2454043E-01 0.1869997E+00 -0.2405595E+00 -0.5355975E-01
134 0.855088 -2.018549 3.117881 0.1258892E+00 0.5092601E+00 0.8552664E+00 0.4278791E+01 0.9152925E-02 0.1756691E+00 -0.2240232E+00 -0.4835406E-01
136 0.848875 1.968467 -3.015380 0.1576298E+00 0.6104763E+00 0.1307598E+01 0.5192083E+01 0.4062585E-01 0.2338145E+00 -0.3150100E+00 -0.8119545E-01
137 0.538340 2.803033 1.808653 0.1321660E+00 0.5457575E+00 0.9515275E+00 0.4329918E+01 0.1118284E-01 0.1894215E+00 -0.2424035E+00 -0.5298209E-01
138 0.831687 2.958190 -1.991485 0.1278874E+00 0.5025969E+00 0.8406030E+00 0.4450816E+01 0.3514892E-01 0.1769731E+00 -0.2282969E+00 -0.5132385E-01
140 0.511291 -1.769984 1.768283 0.4101149E-01 0.1736651E+00 0.7225183E-01 0.1935277E+01 0.2189571E-01 0.4294794E-01 -0.4247960E-01 0.4683399E-03
142 0.009661 2.984686 0.004247 0.6503070E-02 0.2587300E-01 0.1007439E-02 0.6034348E+00 0.1227573E+01 0.4962695E-02 -0.3457140E-02 0.1505556E-02
144 1.728480 -0.590900 1.730310 0.4043134E-01 0.1713423E+00 0.6998944E-01 0.1915485E+01 0.2770041E-01 0.4223220E-01 -0.4162882E-01 0.6033755E-03
145 1.183381 -2.335621 -2.072254 0.5144668E-01 0.1242800E+00 0.1025089E+00 0.3945853E+01 0.5055784E-02 0.4114627E-01 -0.5122254E-01 -0.1007627E-01
148 1.721384 1.716750 -0.530367 0.3967721E-01 0.1540887E+00 0.5577384E-01 0.2064164E+01 0.1514198E-01 0.3893414E-01 -0.3934609E-01 -0.4119580E-03
151 1.678765 -1.819323 0.481749 0.3759550E-01 0.1587786E+00 0.5909910E-01 0.1831109E+01 0.7261706E-02 0.3857731E-01 -0.3745997E-01 0.1117344E-02
152 1.211594 -1.811339 -2.631030 0.2944675E+00 -0.1394453E+01 0.4608726E+01 -0.6440779E+01 0.1704523E-02 0.1418146E+00 -0.6322424E+00 -0.4904278E+00
153 1.787805 2.808293 0.564292 0.1390537E+00 0.5817557E+00 0.1072389E+01 0.4420894E+01 0.1306639E-01 0.2041210E+00 -0.2628030E+00 -0.5868203E-01
154 -0.585261 1.775338 -2.802872 0.1648166E+00 0.6894289E+00 0.1546396E+01 0.4952129E+01 0.1499788E-01 0.2571607E+00 -0.3419641E+00 -0.8480346E-01
155 2.012379 -0.897479 3.084736 0.1286922E+00 0.5187847E+00 0.8939550E+00 0.4357257E+01 0.1428382E-01 0.1806507E+00 -0.2316052E+00 -0.5095453E-01
156 1.985254 -0.658012 -2.873327 0.1364604E+00 0.5290801E+00 0.9942386E+00 0.4710890E+01 0.1058754E+00 0.1920316E+00 -0.2517932E+00 -0.5976157E-01
158 1.779671 0.469862 -1.738534 0.3718487E-01 0.1552097E+00 0.5674448E-01 0.1839239E+01 0.1939970E-01 0.3776277E-01 -0.3672311E-01 0.1039653E-02
159 1.817377 0.547331 2.791532 0.9365507E-01 0.4073939E+00 0.4863866E+00 0.3267012E+01 0.1986657E-01 0.1233557E+00 -0.1448629E+00 -0.2150721E-01
160 2.055255 0.835490 -3.008188 0.9662884E-01 0.4007400E+00 0.4937948E+00 0.3498875E+01 0.4537678E-02 0.1252125E+00 -0.1502399E+00 -0.2502747E-01
161 2.816350 0.562004 1.820057 0.1015268E+00 0.4424698E+00 0.5843371E+00 0.3441101E+01 0.8296525E-02 0.1371859E+00 -0.1637544E+00 -0.2656848E-01
162 3.178125 -3.376511 -0.119055 0.1931044E+00 0.7290549E+00 0.1999954E+01 0.6097803E+01 0.7644448E-02 0.3067438E+00 -0.4312240E+00 -0.1244801E+00
163 3.084038 0.884641 -1.974032 0.1005738E+00 0.4234443E+00 0.5473410E+00 0.3539634E+01 0.8443483E-02 0.1330256E+00 -0.1601902E+00 -0.2716455E-01
164 2.795073 1.855816 0.577163 0.1638868E+00 0.6733157E+00 0.1505593E+01 0.5023053E+01 0.1273597E-01 0.2531401E+00 -0.3379513E+00 -0.8481122E-01
166 3.056254 -0.922607 2.014934 0.1549560E+00 0.6133516E+00 0.1306579E+01 0.5022474E+01 0.3679760E-01 0.2305812E+00 -0.3078245E+00 -0.7724330E-01
167 2.933360 -0.613948 -1.815840 0.1474553E+00 0.6107725E+00 0.1231887E+01 0.4643381E+01 0.1941265E-01 0.2199641E+00 -0.2872352E+00 -0.6727102E-01
168 3.381200 -0.018987 -3.220094 0.1999120E+00 0.7520519E+00 0.2143630E+01 0.6262725E+01 0.4267932E-02 0.3215876E+00 -0.4551622E+00 -0.1335746E+00
169 3.265322 0.029348 3.236204 0.1992851E+00 0.7550820E+00 0.2143880E+01 0.6205027E+01 0.2715144E-02 0.3210680E+00 -0.4533655E+00 -0.1322975E+00
170 2.847111 -1.897822 -0.608490 0.1076957E+00 0.4543245E+00 0.6390419E+00 0.3697523E+01 0.2456804E-01 0.1457156E+00 -0.1778500E+00 -0.3213443E-01
171 1.977683 3.003227 -0.839211 0.1356847E+00 0.5323615E+00 0.9546505E+00 0.4637580E+01 0.3559572E-01 0.1915965E+00 -0.2501026E+00 -0.5850609E-01
172 -3.059036 -2.085876 -0.853163 0.1478519E+00 0.5850108E+00 0.1160360E+01 0.4869607E+01 0.5032223E-01 0.2162007E+00 -0.2861486E+00 -0.6994796E-01
173 -2.870594 -1.811899 0.581188 0.1451303E+00 0.5911459E+00 0.1145293E+01 0.4672133E+01 0.1414131E-01 0.2136040E+00 -0.2794215E+00 -0.6581753E-01
174 -0.846335 3.018277 2.007403 0.1431019E+00 0.5593998E+00 0.1067515E+01 0.4822808E+01 0.3933445E-01 0.2056449E+00 -0.2714398E+00 -0.6579493E-01
175 -0.549438 2.734403 -1.789636 0.1356500E+00 0.5593300E+00 0.9989525E+00 0.4412094E+01 0.9322277E-02 0.1960474E+00 -0.2522622E+00 -0.5621486E-01
176 0.077036 3.239788 3.215091 0.2245444E+00 0.8304491E+00 0.2711923E+01 0.6883412E+01 0.4058549E-02 0.3765883E+00 -0.5455644E+00 -0.1689761E+00
177 0.412217 -0.522521 0.456051 0.1810271E+00 0.4736287E+00 0.1222570E+01 0.8428454E+01 0.1200224E-02 0.2452697E+00 -0.3721322E+00 -0.1268625E+00
178 1.781340 -2.909387 -0.657270 0.1668156E+00 0.6563606E+00 0.1509883E+01 0.5307197E+01 0.1344033E-01 0.2545366E+00 -0.3449830E+00 -0.9044642E-01
180 1.955510 -3.125082 0.842753 0.1155932E+00 0.4660594E+00 0.7107199E+00 0.4055634E+01 0.4178111E-02 0.1564335E+00 -0.1963522E+00 -0.3991865E-01
181 2.999191 -2.091370 0.823767 0.8661593E-01 0.3551539E+00 0.3786366E+00 0.3289977E+01 0.2360115E-01 0.1078777E+00 -0.1269668E+00 -0.1908918E-01
182 3.028165 2.060676 -0.824469 0.1588500E+00 0.6199916E+00 0.1342901E+01 0.5178526E+01 0.2884669E-01 0.2371087E+00 -0.3192195E+00 -0.8211081E-01
183 3.175539 3.269373 0.096472 0.2260978E+00 0.8270552E+00 0.2729231E+01 0.6991534E+01 0.1807990E-02 0.3787753E+00 -0.5507867E+00 -0.1720114E+00
184 -3.203798 3.228900 -0.089865 0.2208949E+00 0.8191621E+00 0.2619355E+01 0.6790254E+01 0.5338224E-02 0.3682903E+00 -0.5317901E+00 -0.1634998E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.738806 0.533080 -0.505256 0.9021150E-02 0.3482480E-01 0.1017323E-02 0.7735608E+00 -0.1506667E+01 0.6926595E-02 -0.5146991E-02 0.1779604E-02
57 -2.975524 -0.283637 -0.314099 0.5267259E-02 0.2120206E-01 0.3637293E-03 0.5182542E+00 -0.1334906E+01 0.3991513E-02 -0.2682510E-02 0.1309003E-02
58 -0.581846 -0.579881 1.722531 0.7712443E-02 0.2862669E-01 0.6462323E-03 0.7247062E+00 -0.1431260E+01 0.5635529E-02 -0.4114386E-02 0.1521143E-02
63 -0.631640 -1.667286 0.585681 0.8604345E-02 0.3204822E-01 0.8802813E-03 0.7768533E+00 -0.1535638E+01 0.6378734E-02 -0.4745415E-02 0.1633320E-02
65 -1.418400 1.097764 2.231738 0.2537134E-01 0.9556230E-01 0.1161082E-01 0.1579667E+01 -0.2811561E+01 0.2221691E-01 -0.2054324E-01 0.1673667E-02
66 -0.400624 -1.069494 -2.764747 0.2911369E-02 0.1046828E-01 0.7773055E-04 0.3907508E+00 -0.1278385E+01 0.1915150E-02 -0.1213231E-02 0.7019197E-03
67 -0.290695 -0.514515 -3.193946 0.2918995E-02 0.1013591E-01 0.9015629E-04 0.4053276E+00 -0.1537698E+01 0.1860499E-02 -0.1187022E-02 0.6734770E-03
68 -3.016669 0.206917 0.230590 0.5756017E-02 0.2302376E-01 0.6166739E-03 0.5533166E+00 -0.3341874E+01 0.4368102E-02 -0.2980265E-02 0.1387837E-02
70 0.396124 -1.756940 -0.695655 0.6931630E-02 0.2510509E-01 0.6190376E-03 0.6916880E+00 -0.1796825E+01 0.4907719E-02 -0.3539165E-02 0.1368554E-02
73 -2.039256 2.054590 2.060380 0.1199575E-01 0.5408634E-01 0.1613820E-02 0.8008873E+00 -0.1092812E+01 0.1081927E-01 -0.8116950E-02 0.2702317E-02
76 -0.544938 1.627593 -0.517621 0.8917602E-02 0.3483870E-01 0.9666495E-03 0.7585160E+00 -0.1442612E+01 0.6907521E-02 -0.5105367E-02 0.1802154E-02
77 1.991759 -2.054306 2.040360 0.1113580E-01 0.4350862E-01 0.1035569E-02 0.8795085E+00 -0.1076899E+01 0.8845862E-02 -0.6814568E-02 0.2031293E-02
78 -1.305038 2.191691 1.176207 0.2775287E-01 0.1114284E+00 0.1764426E-01 0.1573248E+01 -0.5523322E+01 0.2587575E-01 -0.2389440E-01 0.1981346E-02
79 -1.788130 1.730130 -1.753189 0.1117973E-01 0.5393644E-01 0.1995066E-02 0.7141390E+00 -0.1293662E+01 0.1059433E-01 -0.7704547E-02 0.2889782E-02
82 -2.222320 1.088718 1.447523 0.2566233E-01 0.9600006E-01 0.1152956E-01 0.1602637E+01 -0.2653801E+01 0.2241056E-01 -0.2082111E-01 0.1589453E-02
83 -0.233068 2.998669 0.244622 0.6315706E-02 0.2648926E-01 0.7001295E-03 0.5613665E+00 -0.1868982E+01 0.5034467E-02 -0.3446620E-02 0.1587847E-02
84 -1.760080 -0.504696 0.594057 0.8646205E-02 0.3277089E-01 0.8660744E-03 0.7658920E+00 -0.1457762E+01 0.6507605E-02 -0.4822487E-02 0.1685117E-02
85 0.503155 1.673322 0.504902 0.7786031E-02 0.3065805E-01 0.7211784E-03 0.6874832E+00 -0.1403492E+01 0.5987879E-02 -0.4311246E-02 0.1676634E-02
88 -2.276174 -1.101407 -1.487094 0.2784940E-01 0.1113028E+00 0.1503609E-01 0.1584164E+01 -0.2447370E+01 0.2589721E-01 -0.2396872E-01 0.1928489E-02
89 -1.861854 -1.730373 1.834186 0.1169798E-01 0.5476607E-01 0.2000771E-02 0.7584957E+00 -0.1255601E+01 0.1085850E-01 -0.8025491E-02 0.2833013E-02
99 0.067868 -3.016385 0.137649 0.4475824E-02 0.1707675E-01 0.2817334E-03 0.4905270E+00 -0.1764197E+01 0.3195151E-02 -0.2121114E-02 0.1074038E-02
104 0.127860 -0.146651 3.020869 0.4948451E-02 0.1901883E-01 0.3945577E-03 0.5206488E+00 -0.2391594E+01 0.3582393E-02 -0.2410080E-02 0.1172314E-02
106 0.450994 -0.846949 -1.791539 0.4945940E-02 0.1903650E-01 0.3491134E-03 0.5197256E+00 -0.1755014E+01 0.3584990E-02 -0.2410855E-02 0.1174135E-02
109 -0.147148 -2.198915 -1.108680 0.7779384E-02 0.3004456E-01 0.1119911E-02 0.7005234E+00 -0.3249362E+01 0.5884382E-02 -0.4257624E-02 0.1626759E-02
111 1.307077 2.142705 -1.124391 0.2658395E-01 0.1046712E+00 0.1532443E-01 0.1558901E+01 -0.4729748E+01 0.2424404E-01 -0.2232027E-01 0.1923767E-02
119 1.673933 0.507119 0.557471 0.7326120E-02 0.2821086E-01 0.6179892E-03 0.6750257E+00 -0.1415483E+01 0.5495270E-02 -0.3937826E-02 0.1557444E-02
120 0.524678 0.491627 1.682801 0.7955811E-02 0.3102660E-01 0.7581633E-03 0.7041844E+00 -0.1431439E+01 0.6081452E-02 -0.4406254E-02 0.1675198E-02
121 -0.618006 0.504015 -1.679195 0.8310921E-02 0.3207291E-01 0.8522362E-03 0.7326390E+00 -0.1490703E+01 0.6324563E-02 -0.4630898E-02 0.1693665E-02
122 2.202838 1.033502 -1.416785 0.2312603E-01 0.8592337E-01 0.9043986E-02 0.1505464E+01 -0.2544066E+01 0.1971033E-01 -0.1793983E-01 0.1770508E-02
126 1.219149 -1.248192 2.229971 0.2339516E-01 0.8503865E-01 0.1070435E-01 0.1550744E+01 -0.9401456E+01 0.1966782E-01 -0.1807598E-01 0.1591838E-02
129 1.503369 0.940083 -2.183760 0.2475011E-01 0.9384850E-01 0.9800882E-02 0.1543409E+01 -0.2057130E+01 0.2167669E-01 -0.1989126E-01 0.1785434E-02
130 0.227015 2.990382 -0.213633 0.6360832E-02 0.2672009E-01 0.7341071E-03 0.5631600E+00 -0.1989383E+01 0.5080335E-02 -0.3480648E-02 0.1599687E-02
139 0.279627 -1.428737 -1.792324 0.5196593E-02 0.2039807E-01 0.4825222E-03 0.5266903E+00 -0.3223114E+01 0.3847322E-02 -0.2595128E-02 0.1252195E-02
141 2.048737 2.014615 -2.034975 0.1171961E-01 0.5325216E-01 0.1629606E-02 0.7824646E+00 -0.1129909E+01 0.1061152E-01 -0.7910007E-02 0.2701516E-02
143 1.753463 1.798138 1.762807 0.1195370E-01 0.5849922E-01 0.2293681E-02 0.7361516E+00 -0.1266019E+01 0.1154422E-01 -0.8463626E-02 0.3080589E-02
146 1.372181 -2.247042 1.046227 0.2423971E-01 0.8969575E-01 0.1056136E-01 0.1559746E+01 -0.3219342E+01 0.2077856E-01 -0.1913319E-01 0.1645373E-02
150 1.951146 -1.823590 -1.780439 0.1370280E-01 0.5828639E-01 0.2611288E-02 0.9276724E+00 -0.1405642E+01 0.1196734E-01 -0.9363090E-02 0.2604254E-02
157 1.721033 -0.600660 -0.549630 0.7099601E-02 0.2636661E-01 0.5298655E-03 0.6854075E+00 -0.1395194E+01 0.5147429E-02 -0.3703206E-02 0.1444223E-02
165 3.057122 -0.124527 0.148588 0.4772184E-02 0.1819273E-01 0.3755666E-03 0.5123624E+00 -0.2755705E+01 0.3420508E-02 -0.2292833E-02 0.1127674E-02
179 2.170030 -1.509220 1.004502 0.2286840E-01 0.8243577E-01 0.8141682E-02 0.1540129E+01 -0.2389557E+01 0.1902937E-01 -0.1744979E-01 0.1579576E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 0.989841 -1.136106 -1.274086 0.4150340E-02 0.1530793E-01 0.1139685E-03 0.4825060E+00 -0.6564777E+00 0.2859079E-02 -0.1891175E-02 0.9679040E-03
59 -2.389212 0.023360 0.051212 0.4785205E-02 0.1946425E-01 0.1739735E-03 0.4810716E+00 -0.3880415E+00 0.3634196E-02 -0.2402329E-02 0.1231867E-02
75 -0.074657 -2.398375 -0.050306 0.3876769E-02 0.1523662E-01 0.1014426E-03 0.4326875E+00 -0.2972179E+00 0.2814133E-02 -0.1819110E-02 0.9950229E-03
86 -1.967720 1.971512 1.986538 0.1196849E-01 0.5351054E-01 0.1303424E-02 0.8064411E+00 -0.8723764E+00 0.1071647E-01 -0.8055302E-02 0.2661166E-02
92 -1.175378 -1.099194 1.203138 0.5012427E-02 0.1860026E-01 0.1267559E-03 0.5438857E+00 -0.1900462E+00 0.3521560E-02 -0.2393056E-02 0.1128504E-02
96 -1.177549 1.070516 -1.153372 0.5033683E-02 0.1960907E-01 0.1383016E-03 0.5195563E+00 -0.2053414E+00 0.3692679E-02 -0.2483091E-02 0.1209589E-02
105 -0.002449 -0.047814 2.365865 0.4208676E-02 0.1668644E-01 0.1248943E-03 0.4530630E+00 -0.3260002E+00 0.3096074E-02 -0.2020537E-02 0.1075536E-02
112 0.017889 2.229234 0.017274 0.4831718E-02 0.2003463E-01 0.1637835E-03 0.4749718E+00 -0.3236395E+00 0.3735600E-02 -0.2462543E-02 0.1273057E-02
131 2.351880 -0.046367 0.028442 0.3884674E-02 0.1536209E-01 0.1008356E-03 0.4306129E+00 -0.2895932E+00 0.2835979E-02 -0.1831434E-02 0.1004545E-02
135 1.102381 1.085230 1.088799 0.4504977E-02 0.1757673E-01 0.1131270E-03 0.4817585E+00 -0.1933047E+00 0.3282278E-02 -0.2170373E-02 0.1111905E-02
147 1.940982 -2.004129 1.986433 0.1112826E-01 0.4333379E-01 0.8898342E-03 0.8820606E+00 -0.9041517E+00 0.8814926E-02 -0.6796402E-02 0.2018523E-02
149 1.947387 1.895857 -1.927562 0.1164065E-01 0.5231557E-01 0.1198435E-02 0.7875493E+00 -0.7934201E+00 0.1043597E-01 -0.7793055E-02 0.2642919E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 140 1 13 2.440119 2.442000 29
2 115 1 24 2.030946 2.031094 29
3 110 1 26 2.023104 2.023313 27
4 134 1 33 1.989553 1.989823 28
5 133 1 39 1.972422 1.972708 26
6 125 1 41 1.814739 1.814748 24
7 177 2 13 1.710545 1.710556 21
8 118 2 14 1.695207 1.695237 23
9 123 2 15 1.723518 1.723538 24
10 124 2 16 1.732633 1.732638 21
11 127 3 15 2.370241 2.371945 29
12 154 3 23 1.877468 1.877754 24
13 175 3 25 1.955832 1.956296 24
14 136 3 34 1.907137 1.907563 26
15 138 3 40 1.988990 1.989482 27
16 132 3 43 1.767849 1.767856 23
17 113 4 16 2.398495 2.400349 32
18 128 4 22 1.876524 1.876852 26
19 137 4 27 1.965359 1.965735 28
20 114 4 35 1.921918 1.922347 27
21 174 4 38 1.945895 1.946421 24
22 176 4 44 1.768461 1.768466 25
23 151 5 13 2.474244 2.476125 29
24 170 5 18 2.042659 2.042789 25
25 178 5 28 1.883330 1.883400 23
26 181 5 29 2.141073 2.141332 25
27 180 5 39 2.023788 2.023995 24
28 162 5 45 1.826720 1.826728 24
29 148 6 15 2.467291 2.468923 29
30 164 6 20 1.882020 1.882334 24
31 153 6 27 1.944554 1.945022 26
32 182 6 31 1.903267 1.903676 24
33 171 6 40 1.965533 1.966074 24
34 183 6 46 1.766074 1.766088 24
35 101 7 16 2.392507 2.394058 30
36 81 7 19 1.815069 1.815340 24
37 87 7 25 1.966769 1.967147 26
38 80 7 32 1.918835 1.919234 26
39 102 7 38 2.032485 2.032928 29
40 184 7 47 1.774843 1.774859 22
41 100 8 14 2.352074 2.354195 30
42 173 8 17 1.930833 1.931205 25
43 98 8 26 1.906822 1.907169 28
44 172 8 30 1.930972 1.931508 24
45 93 8 37 1.971057 1.971935 27
46 64 8 48 1.768688 1.768698 24
47 91 9 14 2.380863 2.383437 30
48 60 9 19 2.276272 2.276452 29
49 95 9 23 2.058490 2.058665 28
50 72 9 30 2.037195 2.037450 27
51 90 9 36 1.816032 1.816053 24
52 61 9 49 1.828957 1.828969 28
53 54 10 16 2.415573 2.417461 31
54 74 10 17 2.009141 2.009465 26
55 94 10 24 1.926662 1.926890 27
56 71 10 32 2.066269 2.066552 27
57 97 10 35 2.048938 2.049181 26
58 62 10 50 1.810368 1.810376 25
59 144 11 13 2.443937 2.446183 30
60 161 11 20 2.060387 2.060587 27
61 159 11 22 2.094704 2.094931 26
62 166 11 29 1.910788 1.911010 25
63 155 11 33 1.980945 1.981204 25
64 169 11 51 1.814343 1.814359 24
65 158 12 15 2.481096 2.483118 29
66 167 12 18 1.921992 1.922266 25
67 156 12 21 1.966259 1.966826 25
68 163 12 31 2.074955 2.075202 28
69 160 12 34 2.092902 2.093161 26
70 168 12 42 1.813450 1.813462 23
71 117 14 21 3.342807 3.426461 37
72 116 14 28 3.133626 3.136407 35
73 69 17 19 3.243148 3.255273 35
74 103 21 36 3.422219 3.425164 37
75 152 21 52 1.020394 1.020457 19
76 142 25 27 3.168682 3.169991 33
77 145 28 52 1.663605 1.665765 26
78 107 28 53 1.721196 1.722402 25
79 108 37 53 1.018537 1.018642 20

Timing

Factor
Cpu 261976.56
System 484.33
Elapsed 264004.53


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