GENERAL INFO

Title: /W W12O42-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115441
Program: ADF 2019
Author: Buils, Jordi
Formula: O42W12
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: -12
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 0.48
System 0.02
Elapsed 1.25

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.43

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -384.8556 eV
Kinetic Energy 434.7972 eV
Coulomb (Steric+OrbInt) Energy 71.5483 eV
XC Energy -453.0228 eV
Solvation -167.3423 eV
Total Bonding Energy -498.8753 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000068044
Orthogonalized Fragments: 0.00048505690374
SCF: 0.00035092308211

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
-780.72652298 -876.16573540 -463.79071756 1261.86454474

Quadrupole moment

XX YY ZZ XY XZ YZ
-1586.79281847 -13347.27078831 -7050.34097800 -4717.38444825 -7841.22483572 6304.17726672

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.637008 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.734 42.184 264.341 356.259
Internal Energy (kcal.mol-1): 0.889 0.889 124.291 126.069
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 230.271 236.233
G (kJ.mol-1 // kcal.mol-1) -48048.6 // -11483.9

QTAIM

Geometry in the CP search

Atom x y z
W 10.121035 14.208233 6.117956
W 10.764100 11.442605 7.923932
W 13.513332 11.558014 9.841513
W 11.387720 14.734437 9.755492
W 10.595805 17.409980 8.009814
W 13.325290 17.333347 9.838111
W 16.969464 16.193967 9.974961
W 16.326357 18.959714 8.169063
W 13.577116 18.844228 6.251566
W 15.702722 15.667826 6.337530
W 16.494552 12.992257 8.083207
W 13.765141 13.068977 6.254911
O 10.712075 13.779490 8.217421
O 9.078256 11.295524 8.469990
O 11.531899 11.342691 9.679246
O 10.219225 14.214855 11.009573
O 13.856419 9.855942 9.433669
O 12.982182 12.081624 7.735960
O 8.381591 14.017509 6.465318
O 10.486049 12.238304 6.205939
O 12.333513 14.116832 5.973307
O 11.106842 9.803915 7.328451
O 13.551100 11.484597 11.630246
O 10.304951 16.016794 6.533191
O 9.218831 18.460247 7.539859
O 11.893397 18.119938 6.592399
O 9.786058 16.243359 9.188817
O 12.275952 16.135497 8.499279
O 11.460521 18.470912 9.250425
O 12.075788 16.213120 10.928913
O 13.462471 18.547428 11.147139
O 16.378211 16.622671 7.875724
O 18.012166 19.106661 7.622902
O 15.558527 19.059593 6.413798
O 14.302979 16.753456 6.042371
O 16.871396 16.187561 5.083664
O 13.234011 20.546238 6.659641
O 14.108336 18.320677 8.357158
O 18.708820 16.384731 9.627258
O 16.604508 18.163980 9.887079
O 14.757000 16.285591 10.119661
O 16.996328 16.107647 11.763446
O 15.983809 20.598371 8.764736
O 13.539257 18.917826 4.462839
O 16.785495 14.385332 9.559792
O 17.871357 11.941751 8.553160
O 15.197081 12.282270 9.500687
O 17.304338 14.158880 6.904225
O 14.814435 14.266777 7.593750
O 15.629846 11.931238 6.842630
O 15.014846 14.189076 5.164187
O 13.627938 11.854913 4.945878
O 12.787430 13.648779 10.050588
O 10.094374 14.294322 4.329452

Total CPs

Type CP Number
3,-3 54
3,+1 32
3,-1 77
3,+3 8

CP type: (3,-3) Atom

CP # x y z rho
1 10.121035 14.208233 6.117956 0.4361415E+07
2 10.764100 11.442605 7.923932 0.4361416E+07
3 13.513332 11.558014 9.841513 0.4361415E+07
4 11.387720 14.734437 9.755492 0.4361414E+07
5 10.595805 17.409980 8.009814 0.4361415E+07
6 13.325290 17.333347 9.838111 0.4361414E+07
7 16.969464 16.193967 9.974961 0.4361415E+07
8 16.326357 18.959714 8.169063 0.4361416E+07
9 13.577116 18.844228 6.251566 0.4361415E+07
10 15.702722 15.667826 6.337530 0.4361414E+07
11 16.494552 12.992257 8.083207 0.4361415E+07
12 13.765141 13.068977 6.254911 0.4361414E+07
13 10.712075 13.779490 8.217421 0.3188709E+03
14 9.078256 11.295524 8.469990 0.3191462E+03
15 11.531899 11.342691 9.679246 0.3189178E+03
16 10.219225 14.214855 11.009573 0.3191235E+03
17 13.856419 9.855942 9.433669 0.3191269E+03
18 12.982182 12.081624 7.735960 0.3188623E+03
19 8.381591 14.017509 6.465318 0.3191270E+03
20 10.486049 12.238304 6.205939 0.3189172E+03
21 12.333513 14.116832 5.973307 0.3190468E+03
22 11.106842 9.803915 7.328451 0.3191464E+03
23 13.551100 11.484597 11.630246 0.3191125E+03
24 10.304951 16.016794 6.533191 0.3188782E+03
25 9.218831 18.460247 7.539859 0.3191277E+03
26 11.893397 18.119938 6.592399 0.3188785E+03
27 9.786058 16.243359 9.188817 0.3190501E+03
28 12.275952 16.135497 8.499279 0.3189669E+03
29 11.460521 18.470912 9.250425 0.3190456E+03
30 12.075788 16.213120 10.928913 0.3189401E+03
31 13.462471 18.547428 11.147139 0.3191265E+03
32 16.378211 16.622671 7.875724 0.3188709E+03
33 18.012166 19.106661 7.622902 0.3191462E+03
34 15.558527 19.059593 6.413798 0.3189178E+03
35 14.302979 16.753456 6.042371 0.3190468E+03
36 16.871396 16.187561 5.083664 0.3191235E+03
37 13.234011 20.546238 6.659641 0.3191269E+03
38 14.108336 18.320677 8.357158 0.3188622E+03
39 18.708820 16.384731 9.627258 0.3191270E+03
40 16.604508 18.163980 9.887079 0.3189172E+03
41 14.757000 16.285591 10.119661 0.3190467E+03
42 16.996328 16.107647 11.763446 0.3191124E+03
43 15.983809 20.598371 8.764736 0.3191464E+03
44 13.539257 18.917826 4.462839 0.3191125E+03
45 16.785495 14.385332 9.559792 0.3188782E+03
46 17.871357 11.941751 8.553160 0.3191277E+03
47 15.197081 12.282270 9.500687 0.3188785E+03
48 17.304338 14.158880 6.904225 0.3190501E+03
49 14.814435 14.266777 7.593750 0.3189669E+03
50 15.629846 11.931238 6.842630 0.3190457E+03
51 15.014846 14.189076 5.164187 0.3189401E+03
52 13.627938 11.854913 4.945878 0.3191265E+03
53 12.787430 13.648779 10.050588 0.3190468E+03
54 10.094374 14.294322 4.329452 0.3191124E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 13.390734 14.645327 8.571851 0.3302833E-02 0.1333699E-01 0.1365113E-03 0.3784715E+00 -0.1388517E+01 0.2433150E-02 -0.1532055E-02 0.9010959E-03
57 12.207022 16.140509 9.718947 0.4323023E-01 0.1686496E+00 0.3894465E-01 0.2175741E+01 -0.3720273E+01 0.4339734E-01 -0.4463228E-01 -0.1234944E-02
59 10.449499 15.323729 7.977176 0.9997428E-02 0.4370006E-01 0.1154223E-02 0.7316077E+00 -0.1174556E+01 0.8615480E-02 -0.6305946E-02 0.2309534E-02
60 11.047707 16.001326 8.975214 0.3426364E-01 0.1174351E+00 0.1659973E-01 0.2120986E+01 -0.2242363E+01 0.2995077E-01 -0.3054277E-01 -0.5919981E-03
63 11.984471 14.961142 7.364166 0.5039919E-02 0.2119074E-01 0.4053986E-03 0.4817699E+00 -0.1504283E+01 0.3957167E-02 -0.2616650E-02 0.1340517E-02
65 11.916966 12.674423 6.643855 0.1065821E-01 0.4453685E-01 0.1371384E-02 0.7986701E+00 -0.1296921E+01 0.8904903E-02 -0.6675592E-02 0.2229310E-02
67 11.544776 12.860110 9.294330 0.1038845E-01 0.4321211E-01 0.1296236E-02 0.7887246E+00 -0.1299628E+01 0.8622121E-02 -0.6441214E-02 0.2180907E-02
71 14.012861 15.483621 8.592072 0.3328305E-02 0.1346547E-01 0.1389468E-03 0.3796908E+00 -0.1387640E+01 0.2457276E-02 -0.1548183E-02 0.9090930E-03
72 12.562535 18.144573 8.055947 0.9951857E-02 0.4348859E-01 0.1146250E-02 0.7295886E+00 -0.1177879E+01 0.8570131E-02 -0.6268114E-02 0.2302017E-02
74 13.077576 14.918695 7.500972 0.3328551E-02 0.1346656E-01 0.1389717E-03 0.3797070E+00 -0.1387658E+01 0.2457483E-02 -0.1548326E-02 0.9091572E-03
76 13.699646 15.756961 7.521132 0.3302624E-02 0.1333619E-01 0.1364913E-03 0.3784541E+00 -0.1388482E+01 0.2432996E-02 -0.1531944E-02 0.9010521E-03
77 15.195137 17.156602 8.813882 0.8808165E-02 0.3964611E-01 0.8993178E-03 0.6529626E+00 -0.1116786E+01 0.7686328E-02 -0.5461128E-02 0.2225200E-02
80 13.339817 16.805386 7.407834 0.4947139E-02 0.2079321E-01 0.3804742E-03 0.4760090E+00 -0.1396772E+01 0.3877941E-02 -0.2557580E-02 0.1320361E-02
82 12.040844 17.331692 9.009046 0.3450071E-01 0.1182750E+00 0.1694326E-01 0.2130264E+01 -0.2268511E+01 0.3021072E-01 -0.3085268E-01 -0.6419570E-03
83 15.049586 13.070538 7.084011 0.3449903E-01 0.1182592E+00 0.1693827E-01 0.2130377E+01 -0.2268338E+01 0.3020723E-01 -0.3084966E-01 -0.6424262E-03
84 14.527938 12.257614 8.037147 0.9952719E-02 0.4349314E-01 0.1146537E-02 0.7296175E+00 -0.1177918E+01 0.8571081E-02 -0.6268875E-02 0.2302205E-02
86 15.105610 15.441099 8.728885 0.5040024E-02 0.2119106E-01 0.4056654E-03 0.4817793E+00 -0.1506177E+01 0.3957235E-02 -0.2616706E-02 0.1340529E-02
87 16.042688 14.400927 7.117825 0.3426340E-01 0.1174329E+00 0.1659927E-01 0.2121000E+01 -0.2242395E+01 0.2995030E-01 -0.3054235E-01 -0.5920596E-03
89 14.883475 14.261751 6.374110 0.4323334E-01 0.1686667E+00 0.3895315E-01 0.2175780E+01 -0.3720759E+01 0.4340203E-01 -0.4463737E-01 -0.1235346E-02
90 15.545646 17.542143 6.798733 0.1038727E-01 0.4320508E-01 0.1295829E-02 0.7887036E+00 -0.1299633E+01 0.8620680E-02 -0.6440090E-02 0.2180590E-02
91 16.497454 17.446543 8.810052 0.3210050E-01 0.1259604E+00 0.2199460E-01 0.1773776E+01 -0.4241017E+01 0.3030280E-01 -0.2911550E-01 0.1187300E-02
93 14.967966 17.360580 7.404422 0.8739069E-02 0.3924696E-01 0.8973789E-03 0.6510023E+00 -0.1132330E+01 0.7605737E-02 -0.5399734E-02 0.2206002E-02
95 15.173596 17.727884 9.449128 0.1065837E-01 0.4454303E-01 0.1371644E-02 0.7985789E+00 -0.1296846E+01 0.8905969E-02 -0.6676180E-02 0.2229789E-02
96 16.640906 15.078467 8.115851 0.9998374E-02 0.4370527E-01 0.1154507E-02 0.7316358E+00 -0.1174564E+01 0.8616560E-02 -0.6306801E-02 0.2309759E-02
109 12.255781 11.692881 8.670971 0.3289387E-01 0.1302112E+00 0.2355364E-01 0.1787131E+01 -0.4358685E+01 0.3139789E-01 -0.3024298E-01 0.1154914E-02
125 10.592917 12.955928 7.282823 0.3210217E-01 0.1259718E+00 0.2199983E-01 0.1773770E+01 -0.4242916E+01 0.3030551E-01 -0.2911806E-01 0.1187444E-02
128 11.895105 13.245546 7.278943 0.8806080E-02 0.3963339E-01 0.8983622E-03 0.6529145E+00 -0.1116357E+01 0.7683782E-02 -0.5459217E-02 0.2224565E-02
139 12.122386 13.041652 8.688595 0.8739653E-02 0.3925002E-01 0.8974811E-03 0.6510239E+00 -0.1132291E+01 0.7606366E-02 -0.5400227E-02 0.2206139E-02
141 13.750386 13.597029 8.685048 0.4947688E-02 0.2079534E-01 0.3806570E-03 0.4760482E+00 -0.1398044E+01 0.3878373E-02 -0.2557911E-02 0.1320463E-02
143 14.005552 14.816238 9.190155 0.2558643E-02 0.1006867E-01 0.5561839E-04 0.3275849E+00 -0.1089202E+01 0.1815543E-02 -0.1113918E-02 0.7016249E-03
150 13.084770 15.586205 6.902841 0.2558940E-02 0.1006970E-01 0.5564044E-04 0.3276148E+00 -0.1089382E+01 0.1815740E-02 -0.1114056E-02 0.7016837E-03
156 14.834609 18.709408 7.422041 0.3289466E-01 0.1302145E+00 0.2355497E-01 0.1787158E+01 -0.4358809E+01 0.3139883E-01 -0.3024403E-01 0.1154797E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 12.229393 15.080537 7.271482 0.5146515E-02 0.2082327E-01 0.6454914E-03 0.5076756E+00 0.4602606E+00 0.3911023E-02 -0.2616228E-02 0.1294795E-02
58 9.856284 17.974080 7.756270 0.2090222E+00 0.8334226E+00 0.2467777E+01 0.6086981E+01 0.4411754E-02 0.3502799E+00 -0.4922042E+00 -0.1419243E+00
61 10.447361 16.668462 7.235146 0.1067579E+00 0.4399564E+00 0.6039919E+00 0.3763026E+01 0.5743974E-02 0.1423080E+00 -0.1746270E+00 -0.3231893E-01
62 10.168780 16.778908 8.638564 0.1864484E+00 0.6978660E+00 0.1850062E+01 0.6008587E+01 0.6146658E-01 0.2910272E+00 -0.4075879E+00 -0.1165607E+00
69 11.844176 15.480178 9.099584 0.1065042E+00 0.3861521E+00 0.5133662E+00 0.4270378E+01 0.3251481E-01 0.1330676E+00 -0.1695973E+00 -0.3652963E-01
70 11.753517 15.521254 10.363750 0.1252984E+00 0.4584782E+00 0.7543578E+00 0.4715602E+01 0.6991356E-01 0.1664964E+00 -0.2183733E+00 -0.5187685E-01
73 12.682398 18.450759 6.451159 0.1705393E+00 0.7008194E+00 0.1657577E+01 0.5156813E+01 0.2603771E-01 0.2673863E+00 -0.3595678E+00 -0.9218149E-01
75 13.964058 17.750607 6.146173 0.6918006E-01 0.2825947E+00 0.2256827E+00 0.2842829E+01 0.1115316E-02 0.8057279E-01 -0.9049692E-01 -0.9924121E-02
78 14.102597 16.778724 9.984204 0.2045544E+00 0.8237739E+00 0.2387176E+01 0.5940456E+01 0.1952005E-01 0.3411954E+00 -0.4764472E+00 -0.1352519E+00
81 13.733239 17.853843 9.045274 0.1421101E+00 0.5647863E+00 0.1073155E+01 0.4721762E+01 0.5762323E-01 0.2052472E+00 -0.2692977E+00 -0.6405059E-01
85 15.616476 13.658515 7.827148 0.8600580E-01 0.3278187E+00 0.3312938E+00 0.3522565E+01 0.1614653E-01 0.1027516E+00 -0.1235485E+00 -0.2079689E-01
88 15.337024 14.880971 5.729311 0.1253167E+00 0.4585487E+00 0.7546174E+00 0.4716023E+01 0.6991068E-01 0.1665300E+00 -0.2184229E+00 -0.5189286E-01
92 16.341477 17.750240 8.003656 0.5319611E-01 0.1947251E+00 0.1043501E+00 0.2662713E+01 0.1457192E-01 0.5405823E-01 -0.5943519E-01 -0.5376951E-02
97 16.863728 15.231159 9.735692 0.1703665E+00 0.6999224E+00 0.1652952E+01 0.5154703E+01 0.2757060E-01 0.2669826E+00 -0.3589845E+00 -0.9200196E-01
98 16.654303 16.407184 8.879909 0.7241139E-01 0.2782376E+00 0.2292521E+00 0.3115603E+01 0.2357313E-01 0.8249284E-01 -0.9542629E-01 -0.1293345E-01
99 16.334659 15.940235 5.661801 0.2116382E+00 0.8162768E+00 0.2473500E+01 0.6345012E+01 0.1344052E-01 0.3518497E+00 -0.4996303E+00 -0.1477805E+00
100 16.980774 16.149296 10.937381 0.2119450E+00 0.8069652E+00 0.2450254E+01 0.6433740E+01 0.1642293E-01 0.3508194E+00 -0.4998975E+00 -0.1490781E+00
101 13.545190 15.201128 8.046515 0.4735158E-02 0.1823065E-01 0.5884760E-03 0.5047020E+00 0.4385176E-01 0.3421819E-02 -0.2285975E-02 0.1135844E-02
102 15.810094 16.248898 10.047047 0.6988489E-01 0.2855174E+00 0.2310020E+00 0.2861669E+01 0.1446644E-02 0.8163025E-01 -0.9188114E-01 -0.1025089E-01
103 17.233981 12.428027 8.336750 0.2090177E+00 0.8333984E+00 0.2467650E+01 0.6086938E+01 0.4411693E-02 0.3502682E+00 -0.4921868E+00 -0.1419186E+00
104 10.226743 15.171007 6.357260 0.1703912E+00 0.7000485E+00 0.1653542E+01 0.5155018E+01 0.2756156E-01 0.2670399E+00 -0.3590676E+00 -0.9202774E-01
105 10.566118 15.526214 9.452895 0.6428266E-01 0.2485753E+00 0.1725893E+00 0.2859642E+01 0.2073527E-01 0.7104740E-01 -0.7995097E-01 -0.8903572E-02
106 11.030207 14.236479 8.931426 0.1462809E+00 0.5833857E+00 0.1147553E+01 0.4797005E+01 0.5710261E-01 0.2138353E+00 -0.2818241E+00 -0.6798886E-01
107 10.755881 14.462111 10.431339 0.2116444E+00 0.8162897E+00 0.2473659E+01 0.6345220E+01 0.1343252E-01 0.3518623E+00 -0.4996523E+00 -0.1477899E+00
108 13.781455 13.872428 8.783758 0.5054710E-02 0.2041953E-01 0.6163836E-03 0.5024135E+00 0.4570656E+00 0.3830714E-02 -0.2556547E-02 0.1274167E-02
110 12.466914 11.451990 9.739746 0.1248204E+00 0.4830529E+00 0.7993731E+00 0.4447278E+01 0.2992934E-01 0.1700201E+00 -0.2192770E+00 -0.4925688E-01
111 11.911026 11.785853 7.813015 0.5855873E-01 0.2158881E+00 0.1317549E+00 0.2818625E+01 0.1331313E-02 0.6133583E-01 -0.6869964E-01 -0.7363805E-02
112 16.524301 14.876036 6.640139 0.6428425E-01 0.2485805E+00 0.1725978E+00 0.2859699E+01 0.2072880E-01 0.7104949E-01 -0.7995385E-01 -0.8904356E-02
113 13.845752 18.562010 7.348487 0.7070688E-01 0.2698401E+00 0.2150987E+00 0.3087517E+01 0.2222901E-01 0.7968736E-01 -0.9191468E-01 -0.1222732E-01
114 14.408064 11.951465 9.641922 0.1705355E+00 0.7007872E+00 0.1657448E+01 0.5156857E+01 0.2605320E-01 0.2673753E+00 -0.3595538E+00 -0.9217853E-01
115 14.738606 12.489303 6.569354 0.6588683E-01 0.2551764E+00 0.1831335E+00 0.2902487E+01 0.1795413E-01 0.7338966E-01 -0.8298522E-01 -0.9595560E-02
117 16.023560 12.428748 7.421507 0.1857069E+00 0.6949727E+00 0.1834252E+01 0.5993658E+01 0.6163590E-01 0.2893883E+00 -0.4050335E+00 -0.1156451E+00
118 16.643044 13.733724 8.857858 0.1067813E+00 0.4400680E+00 0.6043116E+00 0.3763443E+01 0.5752711E-02 0.1423518E+00 -0.1746866E+00 -0.3233479E-01
119 16.769923 17.232374 9.912396 0.1228491E+00 0.4768622E+00 0.7737380E+00 0.4387059E+01 0.2859568E-01 0.1666447E+00 -0.2140737E+00 -0.4742909E-01
120 14.861140 15.321849 8.821476 0.5146126E-02 0.2082246E-01 0.6452961E-03 0.5076315E+00 0.4613861E+00 0.3910832E-02 -0.2616049E-02 0.1294782E-02
121 10.436082 13.994993 7.213115 0.7238433E-01 0.2781081E+00 0.2290274E+00 0.3115113E+01 0.2354323E-01 0.8244876E-01 -0.9537051E-01 -0.1292175E-01
122 9.184980 14.103508 6.306315 0.2155857E+00 0.8198338E+00 0.2543711E+01 0.6515090E+01 0.5809945E-02 0.3591928E+00 -0.5134271E+00 -0.1542343E+00
123 11.280415 14.153416 6.045900 0.6988449E-01 0.2855187E+00 0.2310013E+00 0.2861628E+01 0.1443421E-02 0.8163014E-01 -0.9188060E-01 -0.1025045E-01
124 10.109834 14.252780 5.155526 0.2119439E+00 0.8069185E+00 0.2450112E+01 0.6434056E+01 0.1642418E-01 0.3508097E+00 -0.4998898E+00 -0.1490801E+00
126 11.187795 11.397785 8.851626 0.1527214E+00 0.5959783E+00 0.1248250E+01 0.5045249E+01 0.6602371E-01 0.2246155E+00 -0.3002364E+00 -0.7562091E-01
127 10.619355 11.882917 7.016746 0.1544956E+00 0.6041193E+00 0.1282218E+01 0.5074001E+01 0.6412270E-01 0.2284075E+00 -0.3057851E+00 -0.7737763E-01
129 10.748898 12.652006 8.089418 0.5321271E-01 0.1947965E+00 0.1044340E+00 0.2663122E+01 0.1452772E-01 0.5408137E-01 -0.5946361E-01 -0.5382243E-02
130 11.287931 17.781750 7.266420 0.1073418E+00 0.4426129E+00 0.6118240E+00 0.3774598E+01 0.6517307E-02 0.1433807E+00 -0.1761082E+00 -0.3272751E-01
131 12.351793 17.912938 9.523682 0.6589154E-01 0.2552103E+00 0.1831794E+00 0.2902448E+01 0.1793555E-01 0.7339899E-01 -0.8299540E-01 -0.9596418E-02
132 13.391287 17.987521 10.543363 0.2118609E+00 0.8188536E+00 0.2484194E+01 0.6336144E+01 0.1322362E-01 0.3526578E+00 -0.5006023E+00 -0.1479445E+00
133 13.308915 16.529860 7.309223 0.5054159E-02 0.2041719E-01 0.6162056E-03 0.5023797E+00 0.4572374E+00 0.3830247E-02 -0.2556198E-02 0.1274050E-02
134 13.126373 12.651633 9.946845 0.6918003E-01 0.2826017E+00 0.2256903E+00 0.2842756E+01 0.1117711E-02 0.8057394E-01 -0.9049746E-01 -0.9923517E-02
135 13.696136 10.641485 9.620510 0.2158158E+00 0.8206022E+00 0.2550050E+01 0.6520573E+01 0.5652880E-02 0.3597169E+00 -0.5142832E+00 -0.1545663E+00
136 9.855837 11.364626 8.219991 0.2187107E+00 0.8272225E+00 0.2615665E+01 0.6613646E+01 0.9833608E-02 0.3658270E+00 -0.5248483E+00 -0.1590213E+00
137 11.066803 17.973444 8.671534 0.1857171E+00 0.6949973E+00 0.1834465E+01 0.5993996E+01 0.6162811E-01 0.2894083E+00 -0.4050674E+00 -0.1156590E+00
138 11.473892 16.743733 8.265874 0.8600559E-01 0.3278146E+00 0.3312898E+00 0.3522594E+01 0.1614469E-01 0.1027507E+00 -0.1235477E+00 -0.2079703E-01
140 12.987878 13.623653 6.108788 0.2045564E+00 0.8237649E+00 0.2387181E+01 0.5940617E+01 0.1952426E-01 0.3411971E+00 -0.4764531E+00 -0.1352559E+00
142 13.394302 19.760724 6.472693 0.2158180E+00 0.8206060E+00 0.2550097E+01 0.6520655E+01 0.5653076E-02 0.3597214E+00 -0.5142912E+00 -0.1545699E+00
145 15.802484 12.620474 8.826636 0.1073473E+00 0.4426402E+00 0.6119075E+00 0.3774685E+01 0.6509328E-02 0.1433912E+00 -0.1761223E+00 -0.3273113E-01
146 16.921598 13.623328 7.454469 0.1864457E+00 0.6978693E+00 0.1850028E+01 0.6008413E+01 0.6145881E-01 0.2910235E+00 -0.4075797E+00 -0.1165562E+00
147 10.320606 13.169864 6.180579 0.1228666E+00 0.4769629E+00 0.7740467E+00 0.4387177E+01 0.2859770E-01 0.1666822E+00 -0.2141236E+00 -0.4744144E-01
148 12.134372 14.141352 9.908471 0.2049179E+00 0.8231443E+00 0.2391391E+01 0.5962620E+01 0.1983131E-01 0.3416948E+00 -0.4776034E+00 -0.1359087E+00
149 12.660391 16.737839 10.402906 0.1276899E+00 0.4672539E+00 0.7870037E+00 0.4775160E+01 0.7278704E-01 0.1708428E+00 -0.2248722E+00 -0.5402935E-01
151 13.244735 11.840260 8.744609 0.7071289E-01 0.2698676E+00 0.2151453E+00 0.3087641E+01 0.2223952E-01 0.7969685E-01 -0.9192680E-01 -0.1222996E-01
152 13.357243 12.548471 7.047796 0.1420949E+00 0.5646907E+00 0.1072826E+01 0.4721718E+01 0.5762827E-01 0.2052114E+00 -0.2692501E+00 -0.6403872E-01
153 14.328729 13.691207 6.954546 0.1066291E+00 0.3870692E+00 0.5152305E+00 0.4268587E+01 0.3263395E-01 0.1333548E+00 -0.1699423E+00 -0.3658750E-01
154 16.471153 18.519382 9.076257 0.1544777E+00 0.6040274E+00 0.1281823E+01 0.5073796E+01 0.6414113E-01 0.2283675E+00 -0.3057282E+00 -0.7736070E-01
155 15.902644 19.004518 7.241394 0.1527332E+00 0.5960414E+00 0.1248503E+01 0.5045364E+01 0.6603318E-01 0.2246421E+00 -0.3002739E+00 -0.7563179E-01
158 12.761683 16.711095 9.138480 0.1066172E+00 0.3870200E+00 0.5150916E+00 0.4268333E+01 0.3262272E-01 0.1333337E+00 -0.1699125E+00 -0.3657876E-01
159 14.956054 16.260895 6.184518 0.2049084E+00 0.8231006E+00 0.2391131E+01 0.5962473E+01 0.1983747E-01 0.3416716E+00 -0.4775680E+00 -0.1358964E+00
160 16.060157 16.165725 7.161664 0.1462836E+00 0.5833899E+00 0.1147590E+01 0.4797117E+01 0.5711449E-01 0.2138396E+00 -0.2818317E+00 -0.6799208E-01
161 14.430144 13.664416 5.690156 0.1276855E+00 0.4672294E+00 0.7869343E+00 0.4775137E+01 0.7277387E-01 0.1708334E+00 -0.2248595E+00 -0.5402606E-01
162 15.179458 18.616459 8.280039 0.5856396E-01 0.2159146E+00 0.1317880E+00 0.2818698E+01 0.1334139E-02 0.6134402E-01 -0.6870938E-01 -0.7365365E-02
163 14.623525 18.950274 6.353313 0.1248258E+00 0.4830843E+00 0.7994745E+00 0.4447312E+01 0.2991891E-01 0.1700318E+00 -0.2192926E+00 -0.4926076E-01
164 15.246239 14.922094 6.993445 0.1064987E+00 0.3861370E+00 0.5133137E+00 0.4270176E+01 0.3251281E-01 0.1330592E+00 -0.1695842E+00 -0.3652495E-01
165 16.140852 19.842461 8.491476 0.2194563E+00 0.8257564E+00 0.2624455E+01 0.6663072E+01 0.9717251E-02 0.3668792E+00 -0.5273192E+00 -0.1604401E+00
166 17.234601 19.037621 7.872948 0.2187172E+00 0.8272509E+00 0.2615854E+01 0.6613748E+01 0.9834314E-02 0.3658430E+00 -0.5248733E+00 -0.1590303E+00
167 10.949711 10.559842 7.601622 0.2194541E+00 0.8257650E+00 0.2624435E+01 0.6662894E+01 0.9720904E-02 0.3668768E+00 -0.5273124E+00 -0.1604356E+00
168 13.531124 11.520898 10.804125 0.2120364E+00 0.8061285E+00 0.2449523E+01 0.6445051E+01 0.1610861E-01 0.3508356E+00 -0.5001390E+00 -0.1493034E+00
169 17.905473 16.298714 9.786417 0.2155937E+00 0.8198590E+00 0.2543920E+01 0.6515297E+01 0.5807009E-02 0.3592109E+00 -0.5134570E+00 -0.1542461E+00
170 13.699133 12.414812 5.549656 0.2118635E+00 0.8188778E+00 0.2484298E+01 0.6336082E+01 0.1323001E-01 0.3526662E+00 -0.5006129E+00 -0.1479467E+00
171 13.559275 18.881444 5.288957 0.2120348E+00 0.8061261E+00 0.2449480E+01 0.6444987E+01 0.1610336E-01 0.3508323E+00 -0.5001332E+00 -0.1493008E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
64 11.802897 13.131478 7.168704 0.8762496E-02 0.3977535E-01 0.7132520E-03 0.6452265E+00 -0.8610923E+00 0.7698564E-02 -0.5453289E-02 0.2245275E-02
66 12.020674 12.899404 8.806485 0.8675078E-02 0.3931564E-01 0.6880122E-03 0.6419534E+00 -0.8391331E+00 0.7604224E-02 -0.5379538E-02 0.2224687E-02
68 12.862786 14.279704 8.023774 0.2425740E-02 0.1008746E-01 0.4534624E-04 0.2991611E+00 -0.1402102E+00 0.1806984E-02 -0.1092103E-02 0.7148809E-03
79 14.227558 16.122577 8.069205 0.2425632E-02 0.1008724E-01 0.4534393E-04 0.2991452E+00 -0.1404634E+00 0.1806939E-02 -0.1092066E-02 0.7148724E-03
94 15.069738 17.502868 7.286508 0.8674438E-02 0.3931193E-01 0.6878563E-03 0.6419350E+00 -0.8390809E+00 0.7603476E-02 -0.5378969E-02 0.2224507E-02
116 15.287745 17.271144 8.924583 0.8764017E-02 0.3978698E-01 0.7132956E-03 0.6452247E+00 -0.8604821E+00 0.7700810E-02 -0.5454876E-02 0.2245934E-02
144 13.195516 15.500939 6.993799 0.2550701E-02 0.1031208E-01 0.4858048E-04 0.3181995E+00 -0.8765747E+00 0.1855400E-02 -0.1132781E-02 0.7226191E-03
157 13.895047 14.901321 9.099390 0.2550458E-02 0.1031069E-01 0.4857587E-04 0.3181920E+00 -0.8769101E+00 0.1855147E-02 -0.1132622E-02 0.7225248E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 121 1 5 2.222814 2.223052 25
2 122 1 11 1.784013 1.784033 22
3 147 1 12 2.005392 2.005856 24
4 123 1 13 2.219085 2.219300 25
5 104 1 18 1.864709 1.865205 23
6 124 1 54 1.790773 1.790803 22
7 129 2 5 2.355816 2.356274 27
8 136 2 6 1.778168 1.778179 22
9 126 2 7 1.918496 1.918975 23
10 111 2 10 2.315938 2.316403 27
11 127 2 12 1.913621 1.914107 23
12 167 2 14 1.776900 1.776910 21
13 110 3 7 1.999692 2.000177 25
14 135 3 9 1.783563 1.783584 26
15 151 3 10 2.233750 2.233992 25
16 168 3 15 1.790637 1.790663 23
17 114 3 47 1.864328 1.864826 23
18 134 3 53 2.223048 2.223255 30
19 106 4 5 1.932378 1.932618 27
20 107 4 8 1.791107 1.791269 24
21 105 4 21 2.272287 2.272615 27
22 69 4 22 2.080865 2.081222 25
23 70 4 24 2.009193 2.009490 25
24 148 4 53 1.795807 1.796098 24
25 152 10 44 1.944581 1.944787 24
26 56 13 22 3.234016 3.240664 35
27 140 13 44 1.796346 1.796643 23
28 61 16 18 2.050848 2.051023 26
29 58 16 19 1.794429 1.794449 24
30 130 16 20 2.048622 2.048793 24
31 62 16 21 1.845736 1.845864 23
32 138 16 22 2.164896 2.164974 25
33 137 16 23 1.847275 1.847403 23
34 158 17 22 2.080487 2.080846 25
35 131 17 23 2.262033 2.262353 27
36 149 17 24 2.001503 2.001804 24
37 132 17 25 1.790633 1.790794 27
38 81 17 36 1.944532 1.944741 25
39 78 17 39 1.796346 1.796644 23
40 73 20 28 1.864316 1.864812 24
41 133 22 33 3.244550 3.251293 35
42 101 22 49 3.279633 3.280029 35
43 98 26 30 2.222647 2.222898 27
44 169 26 37 1.783998 1.784015 23
45 119 26 38 2.005460 2.005922 28
46 102 26 39 2.219083 2.219321 29
47 100 26 40 1.790769 1.790799 25
48 97 26 45 1.864771 1.865269 24
49 92 27 30 2.355951 2.356406 27
50 166 27 31 1.778156 1.778165 21
51 155 27 32 1.918461 1.919000 24
52 162 27 36 2.315893 2.316359 27
53 154 27 38 1.913672 1.914214 25
54 165 27 41 1.776897 1.776907 22
55 163 28 32 1.999672 2.000159 25
56 75 28 33 2.223053 2.223257 26
57 142 28 35 1.783560 1.783574 23
58 113 28 36 2.233790 2.234063 27
59 171 28 42 1.790641 1.790668 22
60 160 29 30 1.932370 1.932567 23
61 159 29 33 1.795827 1.796122 22
62 99 29 34 1.791118 1.791280 24
63 112 29 48 2.272275 2.272601 27
64 164 29 49 2.080885 2.081240 25
65 88 29 51 2.009131 2.009432 24
66 120 39 49 3.234059 3.240720 35
67 118 43 45 2.050758 2.050930 27
68 103 43 46 1.794438 1.794453 24
69 145 43 47 2.048600 2.048772 24
70 146 43 48 1.845742 1.845869 23
71 85 43 49 2.164893 2.164969 25
72 117 43 50 1.847298 1.847426 24
73 153 44 49 2.080440 2.080800 25
74 115 44 50 2.262076 2.262399 27
75 161 44 51 2.001515 2.001804 23
76 170 44 52 1.790627 1.790788 22
77 108 49 53 3.244491 3.251231 35

Timing

Factor
Cpu 46713.64
System 356.06
Elapsed 47805.95


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