GENERAL INFO

Title: /AsMo As01Mo12O40-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115281
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo12O40
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: -2
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 0.33
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.62
System 0.03
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.77

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -345.7715 eV
Kinetic Energy 413.6407 eV
Coulomb (Steric+OrbInt) Energy -176.6352 eV
XC Energy -324.8123 eV
Solvation -4.9783 eV
Total Bonding Energy -438.5566 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000094256
Orthogonalized Fragments: 0.00048631450718
SCF: 0.00017728570218

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
-7.00396953 5.52081922 -1.18801083 8.99702194

Quadrupole moment

XX YY ZZ XY XZ YZ
18.26772097 -28.74188682 7.00883674 -0.43587471 -4.84171949 -17.83184626

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.980015 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.480 40.750 227.357 316.588
Internal Energy (kcal.mol-1): 0.889 0.889 129.362 131.140
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.529 230.490
G (kJ.mol-1 // kcal.mol-1) -42158 // -10076

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.079623 -2.458132 2.632651
Mo 0.007639 -2.549077 -2.566762
Mo 0.216088 2.462802 -2.693394
Mo -0.188486 2.541030 2.628177
Mo 2.554055 -2.628146 0.213387
Mo 2.492814 2.617708 -0.094417
Mo -2.443316 2.569945 -0.002110
Mo -2.488321 -2.616015 -0.136869
Mo -2.540641 -0.220086 -2.622468
Mo -2.673641 0.134579 2.463097
Mo 2.577112 -0.037973 2.511700
Mo 2.679842 0.069651 -2.481761
O 0.963537 -0.952278 0.976945
O -0.959840 -0.987476 -1.013185
O 1.001501 0.981292 -1.004443
O -1.006714 1.014219 0.909769
O -3.025529 -1.135486 1.131631
O 2.999143 -1.229613 -1.173130
O -2.995520 1.222736 -1.069532
O 3.049138 1.134876 1.091734
O 1.144915 -1.131242 -3.033849
O 1.191713 1.158944 2.986596
O -1.166868 1.177521 -2.932559
O -1.175843 -1.124390 2.993251
O -1.095639 3.066111 -1.107904
O -1.164797 -2.996793 1.140132
O 1.182503 2.994359 1.176242
O 1.150764 -3.052445 -1.183286
O 3.429570 -1.553153 1.496819
O -3.430908 -1.451131 -1.504020
O 3.435998 1.512183 -1.549788
O -3.389948 1.609646 1.548207
O 1.556191 -1.524199 3.393469
O 1.565722 1.482274 -3.501128
O -1.494274 1.477747 3.447781
O -1.546942 -1.505208 -3.497508
O -1.551777 -3.388253 -1.595495
O -1.478586 3.417039 1.536012
O 1.463638 -3.438227 1.510864
O 1.528568 3.405190 -1.572943
O -0.244664 -3.665045 3.805247
O 0.274238 -3.723738 -3.787037
O -0.170647 3.677678 -3.838265
O 0.162958 3.724026 3.814382
O 3.717799 -3.836981 -0.127440
O 3.706355 3.792467 0.194324
O -3.717300 3.919627 -0.249564
O -3.716195 -3.772025 0.168103
O -3.765396 0.227141 -3.735608
O -3.849050 -0.182035 3.668507
O 3.784602 0.248949 3.692704
O 3.844780 -0.268051 -3.691950
As 0.003454 0.009672 -0.034862
H -4.633304 3.691743 -0.524101

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,-1 81
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.079623 -2.458132 2.632651 0.1240647E+06
2 0.007639 -2.549077 -2.566762 0.1240647E+06
3 0.216088 2.462802 -2.693394 0.1240647E+06
4 -0.188486 2.541030 2.628177 0.1240648E+06
5 2.554055 -2.628146 0.213387 0.1240648E+06
6 2.492814 2.617708 -0.094417 0.1240647E+06
7 -2.443316 2.569945 -0.002110 0.1240648E+06
8 -2.488321 -2.616015 -0.136869 0.1240647E+06
9 -2.540641 -0.220086 -2.622468 0.1240647E+06
10 -2.673641 0.134579 2.463097 0.1240647E+06
11 2.577112 -0.037973 2.511700 0.1240647E+06
12 2.679842 0.069651 -2.481761 0.1240647E+06
13 0.963537 -0.952278 0.976945 0.3190380E+03
14 -0.959840 -0.987476 -1.013185 0.3190295E+03
15 1.001501 0.981292 -1.004443 0.3190290E+03
16 -1.006714 1.014219 0.909769 0.3190364E+03
17 -3.025529 -1.135486 1.131631 0.3190444E+03
18 2.999143 -1.229613 -1.173130 0.3190366E+03
19 -2.995520 1.222736 -1.069532 0.3192052E+03
20 3.049138 1.134876 1.091734 0.3190339E+03
21 1.144915 -1.131242 -3.033849 0.3190487E+03
22 1.191713 1.158944 2.986596 0.3190319E+03
23 -1.166868 1.177521 -2.932559 0.3189958E+03
24 -1.175843 -1.124390 2.993251 0.3190549E+03
25 -1.095639 3.066111 -1.107904 0.3191847E+03
26 -1.164797 -2.996793 1.140132 0.3190445E+03
27 1.182503 2.994359 1.176242 0.3190652E+03
28 1.150764 -3.052445 -1.183286 0.3190519E+03
29 3.429570 -1.553153 1.496819 0.3191435E+03
30 -3.430908 -1.451131 -1.504020 0.3191450E+03
31 3.435998 1.512183 -1.549788 0.3191595E+03
32 -3.389948 1.609646 1.548207 0.3191694E+03
33 1.556191 -1.524199 3.393469 0.3191368E+03
34 1.565722 1.482274 -3.501128 0.3191738E+03
35 -1.494274 1.477747 3.447781 0.3191489E+03
36 -1.546942 -1.505208 -3.497508 0.3191829E+03
37 -1.551777 -3.388253 -1.595495 0.3191388E+03
38 -1.478586 3.417039 1.536012 0.3191629E+03
39 1.463638 -3.438227 1.510864 0.3191526E+03
40 1.528568 3.405190 -1.572943 0.3191306E+03
41 -0.244664 -3.665045 3.805247 0.3195620E+03
42 0.274238 -3.723738 -3.787037 0.3195585E+03
43 -0.170647 3.677678 -3.838265 0.3195703E+03
44 0.162958 3.724026 3.814382 0.3195740E+03
45 3.717799 -3.836981 -0.127440 0.3195700E+03
46 3.706355 3.792467 0.194324 0.3195645E+03
47 -3.717300 3.919627 -0.249564 0.3187970E+03
48 -3.716195 -3.772025 0.168103 0.3195621E+03
49 -3.765396 0.227141 -3.735608 0.3195660E+03
50 -3.849050 -0.182035 3.668507 0.3195637E+03
51 3.784602 0.248949 3.692704 0.3195651E+03
52 3.844780 -0.268051 -3.691950 0.3195634E+03
53 0.003454 0.009672 -0.034862 0.4276080E+05
54 -4.633304 3.691743 -0.524101 0.4464865E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.177524 1.141055 1.329775 0.2842168E-01 0.1161565E+00 0.1888693E-01 0.1570312E+01 -0.4997980E+01 0.2695949E-01 -0.2487986E-01 0.2079628E-02
61 -2.164021 -1.382387 -1.092643 0.2721751E-01 0.1087919E+00 0.1564866E-01 0.1559901E+01 -0.3377687E+01 0.2520301E-01 -0.2320805E-01 0.1994967E-02
62 -1.684297 -0.530958 0.483797 0.8396157E-02 0.3237837E-01 0.8619461E-03 0.7381746E+00 -0.1481158E+01 0.6392266E-02 -0.4689939E-02 0.1702327E-02
63 -1.761573 -1.727741 1.727924 0.1160811E-01 0.5772928E-01 0.2222445E-02 0.7103726E+00 -0.1244624E+01 0.1133027E-01 -0.8228214E-02 0.3102052E-02
66 -0.528721 -1.663059 0.521499 0.8607423E-02 0.3338760E-01 0.9104869E-03 0.7461336E+00 -0.1473268E+01 0.6602583E-02 -0.4858267E-02 0.1744316E-02
67 -2.963348 -0.184250 -0.223438 0.5241177E-02 0.2200491E-01 0.4585996E-03 0.4952316E+00 -0.1708861E+01 0.4121548E-02 -0.2741869E-02 0.1379679E-02
69 2.176740 -1.125854 1.320591 0.2606563E-01 0.1045782E+00 0.1549708E-01 0.1509914E+01 -0.5545248E+01 0.2400904E-01 -0.2187353E-01 0.2135513E-02
71 -1.045343 -2.170339 -1.444649 0.2776322E-01 0.1110475E+00 0.1649320E-01 0.1579626E+01 -0.3523896E+01 0.2581681E-01 -0.2387175E-01 0.1945062E-02
74 -1.050555 -1.401836 -2.236041 0.2535510E-01 0.9844756E-01 0.1221711E-01 0.1531735E+01 -0.2769028E+01 0.2269108E-01 -0.2077026E-01 0.1920813E-02
77 -0.210340 -0.186491 -2.860971 0.5270217E-02 0.2169224E-01 0.4846155E-03 0.5070174E+00 -0.2084410E+01 0.4073638E-02 -0.2724216E-02 0.1349423E-02
78 0.554120 -0.513336 -1.692213 0.8963666E-02 0.3478603E-01 0.9932121E-03 0.7662158E+00 -0.1479209E+01 0.6908239E-02 -0.5119970E-02 0.1788269E-02
80 -0.528048 0.538810 -1.650272 0.9468914E-02 0.3680632E-01 0.1158655E-02 0.7934588E+00 -0.1532470E+01 0.7351232E-02 -0.5500885E-02 0.1850348E-02
81 -0.585436 -0.473639 1.644330 0.8304970E-02 0.3208707E-01 0.8455260E-03 0.7314419E+00 -0.1479420E+01 0.6325755E-02 -0.4629742E-02 0.1696013E-02
83 -0.141685 0.165673 2.904337 0.5037712E-02 0.2054179E-01 0.4737147E-03 0.4966272E+00 -0.2686847E+01 0.3848699E-02 -0.2561950E-02 0.1286749E-02
84 0.179357 0.188744 -2.879179 0.5311049E-02 0.2173631E-01 0.5181442E-03 0.5125400E+00 -0.2618105E+01 0.4086916E-02 -0.2739754E-02 0.1347162E-02
85 0.571673 -1.691902 -0.528401 0.8188682E-02 0.3153570E-01 0.8121954E-03 0.7269437E+00 -0.1472484E+01 0.6211144E-02 -0.4538364E-02 0.1672780E-02
87 0.532156 1.679367 0.526493 0.8496578E-02 0.3262587E-01 0.8845210E-03 0.7472359E+00 -0.1494368E+01 0.6453446E-02 -0.4750425E-02 0.1703022E-02
90 1.676840 -0.563065 -0.547531 0.8355900E-02 0.3221542E-01 0.8606456E-03 0.7359891E+00 -0.1491260E+01 0.6357162E-02 -0.4660469E-02 0.1696694E-02
92 0.490333 0.604626 1.643282 0.8247010E-02 0.3174595E-01 0.8283818E-03 0.7307222E+00 -0.1480384E+01 0.6257553E-02 -0.4578619E-02 0.1678935E-02
95 -0.463824 1.708180 -0.595372 0.8800486E-02 0.3483644E-01 0.9800428E-03 0.7420340E+00 -0.1459035E+01 0.6883149E-02 -0.5057188E-02 0.1825961E-02
98 1.445857 1.048921 -2.217602 0.2535829E-01 0.9865324E-01 0.1234245E-01 0.1528863E+01 -0.2830507E+01 0.2272667E-01 -0.2079004E-01 0.1936635E-02
99 1.786695 1.734070 1.722234 0.1199621E-01 0.5988760E-01 0.2409639E-02 0.7233515E+00 -0.1265739E+01 0.1178626E-01 -0.8600616E-02 0.3185642E-02
103 1.194612 2.168967 -1.331420 0.2837054E-01 0.1172013E+00 0.2057630E-01 0.1551649E+01 -0.1656589E+02 0.2711086E-01 -0.2492139E-01 0.2189474E-02
104 2.917094 0.112367 -0.188712 0.5194534E-02 0.2121904E-01 0.5273652E-03 0.5059781E+00 -0.3733575E+01 0.3983855E-02 -0.2662951E-02 0.1320904E-02
107 1.688216 0.533008 0.499989 0.8738047E-02 0.3392960E-01 0.9268850E-03 0.7528789E+00 -0.1456380E+01 0.6719302E-02 -0.4956206E-02 0.1763096E-02
108 1.078130 -2.163472 1.364300 0.2591342E-01 0.1034753E+00 0.1476267E-01 0.1511186E+01 -0.4367867E+01 0.2376131E-01 -0.2165380E-01 0.2107509E-02
109 -1.677984 0.485485 -0.626987 0.8678366E-02 0.3485871E-01 0.9992719E-03 0.7244891E+00 -0.1479180E+01 0.6862066E-02 -0.5009455E-02 0.1852611E-02
113 2.914914 -0.234177 0.154942 0.5120667E-02 0.2119271E-01 0.4719158E-03 0.4946571E+00 -0.2161584E+01 0.3968915E-02 -0.2639653E-02 0.1329262E-02
114 -1.394197 1.097844 2.143987 0.2455937E-01 0.9588059E-01 0.1228022E-01 0.1491344E+01 -0.3551157E+01 0.2193806E-01 -0.1990596E-01 0.2032092E-02
115 2.193816 1.407959 -1.081336 0.2717102E-01 0.1084060E+00 0.1550928E-01 0.1561001E+01 -0.3306116E+01 0.2511858E-01 -0.2313565E-01 0.1982924E-02
121 -1.718163 1.787675 -1.699188 0.1202672E-01 0.5861108E-01 0.2412941E-02 0.7422423E+00 -0.1316403E+01 0.1158116E-01 -0.8509559E-02 0.3071606E-02
122 -0.124774 -2.907540 -0.146010 0.5142669E-02 0.2080427E-01 0.5426219E-03 0.5075065E+00 -0.1338166E+02 0.3907308E-02 -0.2613548E-02 0.1293760E-02
126 1.384837 -1.060350 2.161860 0.2732890E-01 0.1100188E+00 0.1661974E-01 0.1553043E+01 -0.4186630E+01 0.2545579E-01 -0.2340689E-01 0.2048903E-02
142 -1.056178 2.171082 1.391871 0.2856433E-01 0.1165856E+00 0.1791634E-01 0.1577642E+01 -0.3359404E+01 0.2709470E-01 -0.2504299E-01 0.2051705E-02
143 -1.963449 1.993790 2.006228 0.1216253E-01 0.5675205E-01 0.1697204E-02 0.7810368E+00 -0.1040764E+01 0.1130557E-01 -0.8423124E-02 0.2882444E-02
145 -0.144512 2.931662 0.220217 0.5422532E-02 0.2317776E-01 0.5754067E-03 0.4975980E+00 -0.2311396E+01 0.4343510E-02 -0.2892580E-02 0.1450930E-02
149 0.177889 -2.935110 0.164078 0.5036107E-02 0.2065275E-01 0.4455070E-03 0.4936966E+00 -0.2097560E+01 0.3866967E-02 -0.2570746E-02 0.1296221E-02
160 0.248584 2.942446 -0.202198 0.5378281E-02 0.2262444E-01 0.5356438E-03 0.5028531E+00 -0.2107876E+01 0.4244771E-02 -0.2833434E-02 0.1411338E-02
164 1.742561 -1.777718 -1.771369 0.1189912E-01 0.5898575E-01 0.2356024E-02 0.7245317E+00 -0.1276859E+01 0.1161167E-01 -0.8476900E-02 0.3134769E-02
171 1.979545 -1.992058 1.975653 0.1196589E-01 0.5542863E-01 0.1635826E-02 0.7782530E+00 -0.1051232E+01 0.1103550E-01 -0.8213844E-02 0.2821657E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -3.035505 0.917050 1.969514 0.1586594E+00 0.6161432E+00 0.1324500E+01 0.5200452E+01 0.8007195E-01 0.2361998E+00 -0.3183639E+00 -0.8216404E-01
57 -1.880478 -0.522675 2.727495 0.1061444E+00 0.4409358E+00 0.5880617E+00 0.3718772E+01 0.1742519E-01 0.1418118E+00 -0.1733896E+00 -0.3157783E-01
58 -2.760963 0.532575 -1.809732 0.7495007E-01 0.3053017E+00 0.2682456E+00 0.3007257E+01 0.2096643E-01 0.8913866E-01 -0.1019519E+00 -0.1281323E-01
59 -2.917240 2.050955 0.814290 0.1036153E+00 0.3994412E+00 0.5154246E+00 0.3943362E+01 0.2375397E-01 0.1322044E+00 -0.1645486E+00 -0.3234413E-01
60 -1.922863 2.990697 0.811408 0.1169346E+00 0.4521534E+00 0.6737644E+00 0.4261529E+01 0.1913544E-01 0.1556450E+00 -0.1982516E+00 -0.4260660E-01
65 -2.002225 -0.902144 -3.071420 0.1723604E+00 0.6590085E+00 0.1569175E+01 0.5581935E+01 0.7064340E-01 0.2631074E+00 -0.3614626E+00 -0.9835524E-01
70 -0.808726 -1.990879 -3.031066 0.9337799E-01 0.3648201E+00 0.4161514E+00 0.3630295E+01 0.1439268E-01 0.1159869E+00 -0.1407687E+00 -0.2478185E-01
72 -1.691458 -1.765196 -0.564847 0.4421256E-01 0.1856676E+00 0.8127509E-01 0.2051727E+01 0.1483838E-01 0.4681708E-01 -0.4721726E-01 -0.4001717E-03
73 -1.715990 -0.588050 -1.779931 0.4582331E-01 0.1942260E+00 0.8951741E-01 0.2081852E+01 0.2106584E-01 0.4921892E-01 -0.4988132E-01 -0.6624068E-03
76 0.010584 0.030416 -2.878457 0.5346410E-02 0.2131043E-01 0.6235578E-03 0.5285971E+00 0.2328804E+01 0.4021098E-02 -0.2714588E-02 0.1306509E-02
79 -0.460807 -0.469686 -0.506737 0.1864823E+00 0.5141065E+00 0.1376066E+01 0.8158734E+01 0.9787826E-03 0.2604535E+00 -0.3923804E+00 -0.1319269E+00
86 -0.587297 1.746265 1.733601 0.4023130E-01 0.1687252E+00 0.6486289E-01 0.1929183E+01 0.1777840E-01 0.4168344E-01 -0.4118558E-01 0.4978610E-03
88 -0.483662 0.494051 0.417590 0.1815852E+00 0.4855215E+00 0.1261898E+01 0.8264290E+01 0.1166626E-01 0.2481074E+00 -0.3748344E+00 -0.1267270E+00
89 0.483260 0.477900 -0.502536 0.1863920E+00 0.5133850E+00 0.1373330E+01 0.8163609E+01 0.1705301E-02 0.2601923E+00 -0.3920383E+00 -0.1318460E+00
96 0.595051 1.689968 -1.810191 0.4623217E-01 0.1949869E+00 0.9097780E-01 0.2104658E+01 0.1226890E-01 0.4959701E-01 -0.5044730E-01 -0.8502924E-03
97 1.803981 0.517131 -1.711841 0.4275195E-01 0.1782885E+00 0.7461396E-01 0.2020302E+01 0.3456505E-01 0.4472294E-01 -0.4487376E-01 -0.1508188E-03
100 0.537645 1.809377 2.798320 0.1171927E+00 0.4892774E+00 0.7327419E+00 0.3952685E+01 0.1355488E-01 0.1621279E+00 -0.2019364E+00 -0.3980852E-01
101 0.934650 1.933833 -3.103460 0.1685397E+00 0.6484001E+00 0.1501632E+01 0.5465215E+01 0.7563459E-01 0.2557186E+00 -0.3493372E+00 -0.9361856E-01
102 -0.514973 1.780115 -2.801634 0.1438371E+00 0.6034905E+00 0.1142989E+01 0.4508800E+01 0.2003926E-01 0.2139575E+00 -0.2770424E+00 -0.6308488E-01
105 2.807599 0.584431 1.756679 0.1453333E+00 0.6046184E+00 0.1160389E+01 0.4578682E+01 0.1834429E-01 0.2161179E+00 -0.2810812E+00 -0.6496327E-01
106 2.079619 0.806974 -2.996921 0.9889902E-01 0.3853916E+00 0.4721723E+00 0.3781791E+01 0.1405666E-01 0.1249599E+00 -0.1535718E+00 -0.2861197E-01
111 3.059688 0.837018 -1.978352 0.1593164E+00 0.6156857E+00 0.1329948E+01 0.5240286E+01 0.7174381E-01 0.2370463E+00 -0.3201713E+00 -0.8312491E-01
112 2.920054 0.000195 -0.079683 0.5205803E-02 0.2084620E-01 0.5942558E-03 0.5168912E+00 0.3356166E+01 0.3923335E-02 -0.2635118E-02 0.1288216E-02
116 -3.145886 -3.234315 0.025477 0.2419286E+00 0.8669707E+00 0.3107707E+01 0.7465990E+01 0.3037136E-02 0.4141949E+00 -0.6116471E+00 -0.1974522E+00
117 -2.839559 -0.541942 1.756161 0.1556345E+00 0.6456362E+00 0.1341447E+01 0.4806201E+01 0.3230513E-01 0.2369001E+00 -0.3123911E+00 -0.7549104E-01
118 -2.993672 -0.870556 -2.015863 0.1555511E+00 0.5971821E+00 0.1256984E+01 0.5191523E+01 0.6485995E-01 0.2287089E+00 -0.3081223E+00 -0.7941337E-01
119 -1.806375 0.566939 1.654581 0.4009131E-01 0.1671779E+00 0.6408853E-01 0.1935759E+01 0.2605706E-01 0.4134700E-01 -0.4089951E-01 0.4474859E-03
120 -1.814500 0.515840 -2.767451 0.1175546E+00 0.4931145E+00 0.7406129E+00 0.3942137E+01 0.1342580E-01 0.1631826E+00 -0.2030866E+00 -0.3990400E-01
123 -0.096967 -2.911473 -0.117487 0.5142857E-02 0.2067758E-01 0.5588664E-03 0.5106473E+00 0.1293301E+02 0.3886219E-02 -0.2603044E-02 0.1283175E-02
124 -0.570354 -2.726546 1.841801 0.1091087E+00 0.4513974E+00 0.6215046E+00 0.3803234E+01 0.1281692E-01 0.1467650E+00 -0.1806806E+00 -0.3391563E-01
125 -0.813648 -2.968313 -2.044558 0.1120185E+00 0.4343888E+00 0.6178610E+00 0.4129376E+01 0.2919598E-01 0.1471379E+00 -0.1856786E+00 -0.3854070E-01
128 -0.468920 -1.733826 -1.756635 0.4379862E-01 0.1809682E+00 0.7848210E-01 0.2072264E+01 0.2211857E-01 0.4578694E-01 -0.4633183E-01 -0.5448940E-03
129 -0.589640 -1.749691 2.803447 0.1580480E+00 0.6601034E+00 0.1396993E+01 0.4822988E+01 0.3249147E-01 0.2426702E+00 -0.3203145E+00 -0.7764432E-01
131 -0.093101 -3.104502 3.259841 0.2419842E+00 0.8665450E+00 0.3107482E+01 0.7472519E+01 0.2981879E-02 0.4142272E+00 -0.6118183E+00 -0.1975910E+00
132 1.735973 -0.485995 1.709976 0.4350858E-01 0.1807267E+00 0.7767644E-01 0.2052182E+01 0.1130412E-01 0.4557461E-01 -0.4596755E-01 -0.3929421E-03
133 0.465847 -0.453613 0.453327 0.1876670E+00 0.5152017E+00 0.1387522E+01 0.8227773E+01 0.2654188E-02 0.2624904E+00 -0.3961804E+00 -0.1336900E+00
134 1.973883 3.010866 -0.878695 0.1383618E+00 0.5357085E+00 0.9815784E+00 0.4761150E+01 0.5628267E-01 0.1955593E+00 -0.2571914E+00 -0.6163215E-01
135 1.795082 2.798953 0.580377 0.1592664E+00 0.6694390E+00 0.1425190E+01 0.4816989E+01 0.3204038E-01 0.2459348E+00 -0.3245099E+00 -0.7857508E-01
136 3.176839 -3.275087 0.031094 0.2428729E+00 0.8663843E+00 0.3123022E+01 0.7519706E+01 0.1643000E-02 0.4158539E+00 -0.6151116E+00 -0.1992578E+00
137 0.511613 -1.672811 1.767957 0.4347568E-01 0.1817678E+00 0.7800981E-01 0.2037856E+01 0.1767670E-01 0.4572866E-01 -0.4601537E-01 -0.2867082E-03
138 2.999908 -2.045404 0.890845 0.1539860E+00 0.5996082E+00 0.1246451E+01 0.5084102E+01 0.5996823E-01 0.2269543E+00 -0.3040065E+00 -0.7705221E-01
139 1.724611 -1.755128 0.581698 0.4066696E-01 0.1708099E+00 0.6669913E-01 0.1940154E+01 0.1630194E-01 0.4227655E-01 -0.4185063E-01 0.4259264E-03
141 -1.721440 2.814774 -0.591892 0.1832127E+00 0.7460131E+00 0.1871019E+01 0.5459163E+01 0.1886072E-01 0.2940275E+00 -0.4015517E+00 -0.1075242E+00
144 -0.469442 2.760005 -1.861663 0.7975068E-01 0.3226848E+00 0.3050791E+00 0.3155431E+01 0.1476711E-01 0.9620620E-01 -0.1117412E+00 -0.1553500E-01
146 1.713763 1.763728 -0.539849 0.4488478E-01 0.1875216E+00 0.8390949E-01 0.2083181E+01 0.1659072E-01 0.4753032E-01 -0.4818025E-01 -0.6499272E-03
147 1.963712 -3.038201 0.899823 0.1581382E+00 0.6161015E+00 0.1320331E+01 0.5172360E+01 0.6743547E-01 0.2354627E+00 -0.3169000E+00 -0.8143732E-01
148 1.812970 -2.832225 -0.520845 0.1063936E+00 0.4427007E+00 0.5915028E+00 0.3718452E+01 0.1244523E-01 0.1423735E+00 -0.1740718E+00 -0.3169833E-01
150 2.968166 2.021834 -0.854254 0.1023091E+00 0.3951517E+00 0.5043815E+00 0.3902771E+01 0.1539295E-01 0.1301164E+00 -0.1614448E+00 -0.3132846E-01
151 2.768783 1.830919 0.528965 0.1200782E+00 0.4929256E+00 0.7591613E+00 0.4085755E+01 0.7166697E-02 0.1660698E+00 -0.2089082E+00 -0.4283842E-01
152 0.032627 2.942532 0.032608 0.5481731E-02 0.2243244E-01 0.7151730E-03 0.5235196E+00 0.1872983E+01 0.4228065E-02 -0.2848021E-02 0.1380044E-02
153 3.142797 3.246143 0.058922 0.2421171E+00 0.8681018E+00 0.3114495E+01 0.7465946E+01 0.3335685E-02 0.4147337E+00 -0.6124419E+00 -0.1977082E+00
154 -3.139852 3.256781 -0.137928 0.1599258E+00 0.6098035E+00 0.1349219E+01 0.5324605E+01 0.1202510E+00 0.2369240E+00 -0.3213972E+00 -0.8447316E-01
155 -4.430086 3.738331 -0.463471 0.3274426E+00 -0.1781557E+01 0.6295469E+01 -0.6016891E+01 0.1267560E-02 0.1497169E+00 -0.7448231E+00 -0.5951062E+00
156 -3.302500 -0.034254 3.108665 0.2423752E+00 0.8622004E+00 0.3105338E+01 0.7530411E+01 0.1701838E-02 0.4142302E+00 -0.6129103E+00 -0.1986801E+00
157 -1.693580 1.763831 0.445319 0.5529046E-01 0.2216144E+00 0.1279534E+00 0.2495163E+01 0.2032592E-01 0.5997589E-01 -0.6454819E-01 -0.4572298E-02
158 -0.881501 1.966255 3.042930 0.1602337E+00 0.6244179E+00 0.1356565E+01 0.5216680E+01 0.7165327E-01 0.2397942E+00 -0.3234838E+00 -0.8368968E-01
159 -0.868340 2.989809 2.038833 0.1486282E+00 0.5788198E+00 0.1155600E+01 0.4964840E+01 0.7222543E-01 0.2162095E+00 -0.2877140E+00 -0.7150451E-01
161 0.529726 2.761655 1.862047 0.1008781E+00 0.4182215E+00 0.5235300E+00 0.3601924E+01 0.1379851E-01 0.1324704E+00 -0.1603853E+00 -0.2791497E-01
162 0.009318 3.113376 -3.305226 0.2419440E+00 0.8732405E+00 0.3123337E+01 0.7413172E+01 0.3903454E-02 0.4152685E+00 -0.6122268E+00 -0.1969584E+00
163 0.805140 -2.952704 2.028552 0.1078319E+00 0.4201194E+00 0.5713416E+00 0.4006996E+01 0.1908873E-01 0.1401622E+00 -0.1752947E+00 -0.3513241E-01
165 2.027292 -0.820073 2.954333 0.1153737E+00 0.4483892E+00 0.6604852E+00 0.4202131E+01 0.3240307E-01 0.1532395E+00 -0.1943816E+00 -0.4114217E-01
166 1.866885 -0.559006 -2.755237 0.1069191E+00 0.4373388E+00 0.5852421E+00 0.3795076E+01 0.1352290E-01 0.1420454E+00 -0.1747561E+00 -0.3271069E-01
167 1.839149 0.595177 2.746069 0.1485608E+00 0.6252025E+00 0.1234017E+01 0.4593035E+01 0.2134704E-01 0.2238495E+00 -0.2913983E+00 -0.6754883E-01
168 3.302874 -0.110220 -3.130133 0.2422234E+00 0.8652848E+00 0.3107805E+01 0.7495736E+01 0.7448406E-03 0.4144619E+00 -0.6126026E+00 -0.1981407E+00
169 -2.718834 1.845395 -0.569985 0.1865094E+00 0.7643350E+00 0.1969124E+01 0.5489049E+01 0.1183150E-01 0.3022005E+00 -0.4133173E+00 -0.1111168E+00
170 -1.785304 -2.796869 0.543304 0.1537786E+00 0.6395518E+00 0.1310236E+01 0.4755875E+01 0.2878578E-01 0.2333265E+00 -0.3067650E+00 -0.7343853E-01
172 -1.981312 -3.004606 -0.909476 0.1512458E+00 0.5849226E+00 0.1190473E+01 0.5058094E+01 0.6250673E-01 0.2207618E+00 -0.2952930E+00 -0.7453118E-01
173 -0.000578 3.174306 3.262883 0.2431814E+00 0.8665871E+00 0.3132691E+01 0.7533873E+01 0.3782433E-03 0.4164627E+00 -0.6162786E+00 -0.1998159E+00
174 -2.039645 0.837551 2.959956 0.1059333E+00 0.4097232E+00 0.5447693E+00 0.3988813E+01 0.1479894E-01 0.1363834E+00 -0.1703360E+00 -0.3395262E-01
175 0.614328 -2.799290 -1.829236 0.1595870E+00 0.6648916E+00 0.1427405E+01 0.4866218E+01 0.2430814E-01 0.2456281E+00 -0.3250333E+00 -0.7940518E-01
176 0.861832 -1.953381 3.014428 0.1482127E+00 0.5729847E+00 0.1138225E+01 0.4992052E+01 0.6092980E-01 0.2146795E+00 -0.2861129E+00 -0.7143334E-01
178 2.830740 -0.619420 -1.785716 0.1559858E+00 0.6525907E+00 0.1361211E+01 0.4772885E+01 0.2695936E-01 0.2385460E+00 -0.3139442E+00 -0.7539828E-01
179 3.003046 -0.835804 1.965827 0.1132262E+00 0.4434194E+00 0.6394975E+00 0.4118222E+01 0.2643431E-01 0.1499907E+00 -0.1891266E+00 -0.3913587E-01
180 -2.962120 -1.990071 -0.854284 0.1095178E+00 0.4215064E+00 0.5840915E+00 0.4098427E+01 0.2296848E-01 0.1422308E+00 -0.1790849E+00 -0.3685418E-01
181 -2.755557 -1.831964 0.526360 0.1073873E+00 0.4470566E+00 0.6039816E+00 0.3739719E+01 0.1397165E-01 0.1441705E+00 -0.1765769E+00 -0.3240638E-01
182 0.902851 2.942269 -2.085545 0.1278938E+00 0.4906096E+00 0.8208428E+00 0.4559943E+01 0.3538120E-01 0.1749829E+00 -0.2273135E+00 -0.5233053E-01
183 -3.196114 0.019460 -3.217353 0.2413925E+00 0.8713386E+00 0.3106356E+01 0.7401150E+01 0.3398116E-02 0.4139276E+00 -0.6100205E+00 -0.1960929E+00
184 0.148705 -3.177746 -3.220369 0.2415071E+00 0.8639224E+00 0.3091002E+01 0.7470592E+01 0.1660745E-02 0.4129042E+00 -0.6098278E+00 -0.1969236E+00
185 2.770609 -1.889202 -0.514999 0.1078026E+00 0.4527718E+00 0.6144320E+00 0.3716345E+01 0.1139265E-01 0.1455726E+00 -0.1779523E+00 -0.3237969E-01
186 0.611933 -1.794048 -2.796005 0.1550228E+00 0.6408309E+00 0.1325262E+01 0.4810559E+01 0.2007151E-01 0.2352533E+00 -0.3102988E+00 -0.7504555E-01
187 3.223536 0.114311 3.143921 0.2423350E+00 0.8669458E+00 0.3115278E+01 0.7487120E+01 0.2050580E-03 0.4149463E+00 -0.6131561E+00 -0.1982098E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 0.015856 0.012641 -2.350754 0.4795957E-02 0.1953090E-01 0.1954747E-03 0.4812266E+00 -0.3269185E+00 0.3646766E-02 -0.2410807E-02 0.1235959E-02
68 -2.335460 -0.064482 -0.098340 0.4558711E-02 0.1897265E-01 0.1701671E-03 0.4552206E+00 -0.5591732E+00 0.3521973E-02 -0.2300783E-02 0.1221190E-02
75 -1.130640 -1.085791 1.094366 0.4940976E-02 0.1911376E-01 0.1332093E-03 0.5167594E+00 -0.5891520E-01 0.3597177E-02 -0.2415914E-02 0.1181262E-02
82 -0.066894 0.089068 2.306694 0.4384968E-02 0.1773565E-01 0.1495030E-03 0.4564327E+00 -0.3707873E+00 0.3293238E-02 -0.2152565E-02 0.1140674E-02
91 1.105714 1.122643 1.099869 0.5040366E-02 0.1942768E-01 0.1400295E-03 0.5255680E+00 -0.2513228E+00 0.3663388E-02 -0.2469854E-02 0.1193533E-02
93 -1.103079 1.140152 -1.118183 0.5359021E-02 0.2096312E-01 0.1687516E-03 0.5394690E+00 -0.5043461E+00 0.3965059E-02 -0.2689339E-02 0.1275720E-02
94 0.058887 2.336542 -0.021890 0.4640054E-02 0.1930774E-01 0.1766052E-03 0.4607020E+00 -0.3703861E+00 0.3588586E-02 -0.2350238E-02 0.1238348E-02
110 2.343411 -0.041084 -0.027703 0.4522415E-02 0.1835542E-01 0.1634802E-03 0.4643010E+00 -0.3480569E+00 0.3414338E-02 -0.2239821E-02 0.1174517E-02
127 0.044060 -2.341355 0.012282 0.4432227E-02 0.1795205E-01 0.1556668E-03 0.4590597E+00 -0.4130923E+00 0.3335386E-02 -0.2182759E-02 0.1152627E-02
130 1.133626 -1.146132 -1.100653 0.5017297E-02 0.1935189E-01 0.1381204E-03 0.5236079E+00 -0.2049377E+00 0.3647514E-02 -0.2457057E-02 0.1190457E-02
140 -1.937965 1.966256 1.978041 0.1216113E-01 0.5654726E-01 0.1563134E-02 0.7837153E+00 -0.9543158E+00 0.1127108E-01 -0.8405351E-02 0.2865732E-02
177 1.945722 -1.956353 1.942528 0.1196312E-01 0.5512673E-01 0.1471441E-02 0.7822136E+00 -0.9406546E+00 0.1098449E-01 -0.8187300E-02 0.2797191E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 137 1 13 2.406297 2.408189 27
2 129 1 24 1.866841 1.867431 26
3 124 1 26 2.016519 2.017063 27
4 176 1 33 1.905604 1.906327 23
5 163 1 39 2.033345 2.034170 24
6 131 1 41 1.713704 1.713717 23
7 128 2 14 2.405870 2.407605 27
8 186 2 21 1.876652 1.877190 25
9 175 2 28 1.863899 1.864352 23
10 70 2 36 2.091094 2.091965 25
11 125 2 37 2.019741 2.020555 26
12 184 2 42 1.714635 1.714645 21
13 96 3 15 2.379979 2.381816 27
14 102 3 23 1.903080 1.903588 23
15 144 3 25 2.144385 2.145007 27
16 101 3 34 1.853478 1.854047 23
17 182 3 40 1.966243 1.967093 23
18 162 3 43 1.713539 1.713559 22
19 86 4 16 2.439995 2.441566 27
20 100 4 22 1.985843 1.986526 24
21 161 4 27 2.047738 2.048276 24
22 158 4 35 1.872807 1.873483 23
23 159 4 38 1.903831 1.904337 24
24 173 4 44 1.711746 1.711761 22
25 139 5 13 2.433372 2.435131 27
26 185 5 18 2.019016 2.019546 25
27 148 5 28 2.024834 2.025458 24
28 138 5 29 1.889268 1.889937 27
29 147 5 39 1.878480 1.879176 23
30 136 5 45 1.712234 1.712251 21
31 146 6 15 2.393746 2.395550 27
32 151 6 20 1.978697 1.979269 24
33 135 6 27 1.863694 1.864187 26
34 150 6 31 2.056668 2.057476 25
35 134 6 40 1.932857 1.933727 25
36 153 6 46 1.713508 1.713521 25
37 157 7 16 2.305565 2.306959 27
38 169 7 19 1.805351 1.806242 22
39 141 7 25 1.812511 1.813191 23
40 59 7 32 2.054694 2.055660 25
41 60 7 38 2.003520 2.004844 25
42 154 7 47 1.872408 1.874147 28
43 72 8 14 2.399234 2.401086 27
44 181 8 17 2.022288 2.022750 24
45 170 8 26 1.878148 1.878770 23
46 180 8 30 2.028430 2.029279 24
47 172 8 37 1.897644 1.898353 24
48 116 8 48 1.713780 1.713792 21
49 73 9 14 2.382774 2.384744 30
50 58 9 19 2.168009 2.168640 25
51 120 9 23 1.984116 1.984752 24
52 118 9 30 1.886524 1.887267 23
53 65 9 36 1.845175 1.845667 23
54 183 9 49 1.714385 1.714408 21
55 119 10 16 2.442384 2.443836 27
56 117 10 17 1.873417 1.874020 23
57 57 10 24 2.027181 2.027637 25
58 56 10 32 1.877750 1.878270 23
59 174 10 35 2.040737 2.041549 25
60 156 10 50 1.713139 1.713150 20
61 132 11 13 2.407292 2.409141 27
62 105 11 20 1.901233 1.901782 23
63 167 11 22 1.891419 1.891898 25
64 179 11 29 2.013067 2.014004 25
65 165 11 33 2.007154 2.008006 25
66 187 11 51 1.713221 1.713230 22
67 97 12 15 2.414619 2.416136 27
68 178 12 18 1.871512 1.871985 23
69 166 12 21 2.025573 2.026136 24
70 111 12 31 1.876498 1.877229 27
71 106 12 34 2.067819 2.068629 27
72 168 12 52 1.713383 1.713397 21
73 133 13 53 1.694362 1.694364 24
74 79 14 53 1.696867 1.696868 22
75 89 15 53 1.697124 1.697127 22
76 88 16 53 1.709351 1.709368 22
77 112 18 20 3.274586 3.286243 35
78 76 21 23 3.268790 3.277761 35
79 152 25 27 3.226825 3.233907 35
80 123 26 28 3.280730 3.303486 35
81 155 47 54 0.983039 0.983303 18

Timing

Factor
Cpu 42428.19
System 1961.14
Elapsed 45814.79


Report data Creative Commons License
This HTML file Creative Commons License