GENERAL INFO

Title: /SiMoW Si01Mo02W07O34-3H-iso-3604
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114693
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo2O34SiW7
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: -7
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 0.32
System 0.02
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.03
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -314.2904 eV
Kinetic Energy 356.4593 eV
Coulomb (Steric+OrbInt) Energy -31.4214 eV
XC Energy -355.3068 eV
Solvation -61.0156 eV
Total Bonding Energy -405.5749 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066919
Orthogonalized Fragments: 0.00042061802671
SCF: 0.00026853961236

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
-22.28534703 -4.55777416 -1.17541977 22.77699737

Quadrupole moment

XX YY ZZ XY XZ YZ
76.44222646 18.34156059 -1.50467692 -26.99620229 -4.59058458 -49.44602416

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.986541 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.733 40.698 194.554 283.986
Internal Energy (kcal.mol-1): 0.889 0.889 123.374 125.152
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 186.838 192.800
G (kJ.mol-1 // kcal.mol-1) -38960.2 // -9311.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.610541 -3.017404 -1.855693
W -0.612177 3.062734 1.689511
W -0.148206 -0.110001 -3.515730
W 2.441536 2.607726 0.120057
W -0.059342 -0.088235 3.543311
W 2.945964 -0.498800 -1.886106
W -0.417778 3.163749 -1.705134
O -0.173507 0.104101 -5.267150
O 3.886593 3.605196 0.050322
O 0.008334 0.162019 5.291536
O 0.505693 -0.682022 -1.328742
O -1.778802 -0.016078 0.008965
O 0.268814 1.644135 0.029218
O 0.506375 -0.697104 1.384226
O -1.326639 -3.060697 1.398792
O 0.073741 1.723659 -2.919114
O -1.788531 -0.223205 3.222468
O 2.851358 1.319472 -1.333845
O -2.159887 2.279637 -1.594455
O 3.185358 -0.930340 -0.018845
O -2.171688 2.207336 1.528966
O 0.957860 -3.271300 0.017500
O 0.110399 1.740286 2.915790
O -1.282421 -3.046774 -1.332734
O 2.929882 1.285812 1.313041
O -1.859786 -0.215191 -3.100254
O 1.981356 -0.157354 -3.451335
O -0.831715 4.446404 -2.819871
O 1.418952 3.534054 -1.371466
O 0.205635 -2.065686 3.544512
O 2.422955 -2.403659 -2.084366
O -0.844270 4.029559 -0.025885
O 2.477740 -2.472293 2.107221
O 0.669742 -4.653524 2.522117
O 2.097580 -0.117099 3.430697
O 0.096745 -2.100243 -3.460958
O 1.397092 3.575547 1.348153
O 0.798277 -4.642869 -2.487136
O 4.591849 -0.600674 -2.487755
O -0.961561 4.391556 2.792450
O 4.672999 -0.750850 2.442050
Mo 2.999710 -0.719051 1.924562
Mo 0.383534 -3.041911 1.889782
Si -0.104530 0.020319 0.030522
H -2.065403 0.661577 0.692162
H -2.132135 1.350990 -1.243161
H -1.408536 -2.979604 -0.343998

Total CPs

Type CP Number
3,-3 47
3,+1 34
3,+3 10
3,-1 69

CP type: (3,-3) Atom

CP # x y z rho
1 0.610541 -3.017404 -1.855693 0.4361415E+07
2 -0.612177 3.062734 1.689511 0.4361415E+07
3 -0.148206 -0.110001 -3.515730 0.4361415E+07
4 2.441536 2.607726 0.120057 0.4361415E+07
5 -0.059342 -0.088235 3.543311 0.4361415E+07
6 2.945964 -0.498800 -1.886106 0.4361415E+07
7 -0.417778 3.163749 -1.705134 0.4361415E+07
8 -0.173507 0.104101 -5.267150 0.3192059E+03
9 3.886593 3.605196 0.050322 0.3192312E+03
10 0.008334 0.162019 5.291536 0.3192020E+03
11 0.505693 -0.682022 -1.328742 0.3186783E+03
12 -1.778802 -0.016078 0.008965 0.3186235E+03
13 0.268814 1.644135 0.029218 0.3186797E+03
14 0.506375 -0.697104 1.384226 0.3186965E+03
15 -1.326639 -3.060697 1.398792 0.3193094E+03
16 0.073741 1.723659 -2.919114 0.3188322E+03
17 -1.788531 -0.223205 3.222468 0.3192563E+03
18 2.851358 1.319472 -1.333845 0.3188683E+03
19 -2.159887 2.279637 -1.594455 0.3186979E+03
20 3.185358 -0.930340 -0.018845 0.3189190E+03
21 -2.171688 2.207336 1.528966 0.3191945E+03
22 0.957860 -3.271300 0.017500 0.3189131E+03
23 0.110399 1.740286 2.915790 0.3188284E+03
24 -1.282421 -3.046774 -1.332734 0.3187070E+03
25 2.929882 1.285812 1.313041 0.3189640E+03
26 -1.859786 -0.215191 -3.100254 0.3192594E+03
27 1.981356 -0.157354 -3.451335 0.3189898E+03
28 -0.831715 4.446404 -2.819871 0.3192605E+03
29 1.418952 3.534054 -1.371466 0.3189512E+03
30 0.205635 -2.065686 3.544512 0.3189848E+03
31 2.422955 -2.403659 -2.084366 0.3189341E+03
32 -0.844270 4.029559 -0.025885 0.3189250E+03
33 2.477740 -2.472293 2.107221 0.3191305E+03
34 0.669742 -4.653524 2.522117 0.3193427E+03
35 2.097580 -0.117099 3.430697 0.3190905E+03
36 0.096745 -2.100243 -3.460958 0.3189278E+03
37 1.397092 3.575547 1.348153 0.3189730E+03
38 0.798277 -4.642869 -2.487136 0.3192418E+03
39 4.591849 -0.600674 -2.487755 0.3192309E+03
40 -0.961561 4.391556 2.792450 0.3192155E+03
41 4.672999 -0.750850 2.442050 0.3193397E+03
42 2.999710 -0.719051 1.924562 0.1240651E+06
43 0.383534 -3.041911 1.889782 0.1240650E+06
44 -0.104530 0.020319 0.030522 0.1943360E+04
45 -2.065403 0.661577 0.692162 0.4337750E+00
46 -2.132135 1.350990 -1.243161 0.4445783E+00
47 -1.408536 -2.979604 -0.343998 0.4428607E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 0.129173 0.962556 -1.512915 0.8904707E-02 0.3544935E-01 0.9612659E-03 0.7436539E+00 -0.1401376E+01 0.7006644E-02 -0.5150950E-02 0.1855694E-02
49 -1.834151 2.426579 -0.031842 0.7318388E-02 0.3039295E-01 0.9363482E-03 0.6254597E+00 -0.1942623E+01 0.5857556E-02 -0.4116876E-02 0.1740680E-02
50 -1.143824 1.371676 0.678389 0.1224459E-01 0.4976425E-01 0.1799413E-02 0.9007468E+00 -0.1341996E+01 0.1016175E-01 -0.7882438E-02 0.2279313E-02
51 0.681924 2.610215 0.774458 0.2814861E-01 0.1077836E+00 0.1551340E-01 0.1665285E+01 -0.3387110E+01 0.2544271E-01 -0.2393951E-01 0.1503199E-02
53 -1.488659 1.131947 2.451368 0.7929463E-02 0.3529513E-01 0.1129011E-02 0.6156086E+00 -0.1618330E+01 0.6787855E-02 -0.4751926E-02 0.2035928E-02
54 -1.434599 1.170188 -2.435167 0.8889787E-02 0.4018259E-01 0.1239093E-02 0.6542256E+00 -0.1394049E+01 0.7792452E-02 -0.5539256E-02 0.2253196E-02
56 -1.134200 1.399622 -0.689230 0.1074896E-01 0.4336236E-01 0.1536452E-02 0.8319766E+00 -0.1476052E+01 0.8730247E-02 -0.6619903E-02 0.2110344E-02
63 1.406408 1.697153 -1.973212 0.5836248E-02 0.2431710E-01 0.6629378E-03 0.5361145E+00 -0.2674851E+01 0.4596048E-02 -0.3112821E-02 0.1483227E-02
66 -0.310586 2.799876 -0.016548 0.2782757E-01 0.1050028E+00 0.1520600E-01 0.1677017E+01 -0.4036042E+01 0.2483762E-01 -0.2342453E-01 0.1413089E-02
69 -0.507052 -3.092975 0.078874 0.1411006E-01 0.6478128E-01 0.3260800E-02 0.8764190E+00 -0.1416261E+01 0.1316253E-01 -0.1012974E-01 0.3032792E-02
75 0.563658 -1.710677 0.027914 0.8399432E-02 0.3360209E-01 0.8669566E-03 0.7117541E+00 -0.1405581E+01 0.6596867E-02 -0.4793210E-02 0.1803657E-02
81 2.048939 -2.084752 0.294778 0.5603161E-02 0.2336706E-01 0.5705801E-03 0.5212718E+00 -0.2079011E+01 0.4402034E-02 -0.2962304E-02 0.1439730E-02
84 1.364449 -1.435194 -2.811397 0.1227041E-01 0.5641891E-01 0.1807600E-02 0.7972969E+00 -0.1115581E+01 0.1127743E-01 -0.8450128E-02 0.2827300E-02
85 1.561242 -1.391533 -1.697717 0.2454639E-01 0.9034090E-01 0.1065102E-01 0.1581399E+01 -0.3109867E+01 0.2100953E-01 -0.1943383E-01 0.1575699E-02
86 1.406224 -1.646382 1.742892 0.2110279E-01 0.7751451E-01 0.8094569E-02 0.1432616E+01 -0.3727136E+01 0.1754611E-01 -0.1571359E-01 0.1832519E-02
88 1.460099 -1.479527 2.860266 0.1157687E-01 0.5194231E-01 0.1622942E-02 0.7859777E+00 -0.1163909E+01 0.1035811E-01 -0.7730651E-02 0.2627464E-02
94 2.957336 0.555973 -0.006449 0.1229256E-01 0.6056112E-01 0.2472781E-02 0.7450006E+00 -0.1271279E+01 0.1197344E-01 -0.8806599E-02 0.3166840E-02
95 1.411603 0.710210 -0.841422 0.7906286E-02 0.3089128E-01 0.7245690E-03 0.6999465E+00 -0.1393639E+01 0.6049473E-02 -0.4376127E-02 0.1673346E-02
96 1.544299 1.256488 2.225500 0.5232374E-02 0.2145735E-01 0.4723734E-03 0.5064482E+00 -0.1988405E+01 0.4029018E-02 -0.2693699E-02 0.1335319E-02
99 -1.258139 -0.061938 -1.557766 0.6325325E-02 0.2531213E-01 0.5679921E-03 0.5889646E+00 -0.1577557E+01 0.4839854E-02 -0.3351674E-02 0.1488180E-02
100 1.592087 -0.648655 0.044372 0.7866082E-02 0.3029224E-01 0.7476369E-03 0.7077489E+00 -0.1470464E+01 0.5942011E-02 -0.4310962E-02 0.1631049E-02
101 -1.295422 -0.087485 1.641673 0.6224487E-02 0.2451769E-01 0.5633968E-03 0.5919789E+00 -0.1685888E+01 0.4691030E-02 -0.3252637E-02 0.1438393E-02
105 -1.810101 0.180137 -1.582292 0.7163352E-02 0.2670991E-01 0.9476436E-03 0.6867541E+00 -0.1018929E+02 0.5215949E-02 -0.3754421E-02 0.1461528E-02
109 0.335442 -1.503111 2.353728 0.2858544E-01 0.1132382E+00 0.1740816E-01 0.1626279E+01 -0.3940540E+01 0.2654623E-01 -0.2478292E-01 0.1763314E-02
111 0.284317 -1.351642 -2.389127 0.2837732E-01 0.1126836E+00 0.1786539E-01 0.1614500E+01 -0.4958800E+01 0.2636091E-01 -0.2455093E-01 0.1809980E-02
112 1.469039 1.254730 -2.220090 0.5812517E-02 0.2410568E-01 0.6414551E-03 0.5371565E+00 -0.2472893E+01 0.4557134E-02 -0.3087850E-02 0.1469285E-02
114 1.459938 0.659159 0.904382 0.7222184E-02 0.2791216E-01 0.6185016E-03 0.6661939E+00 -0.1439778E+01 0.5426814E-02 -0.3875589E-02 0.1551225E-02
117 -1.390090 -1.722332 0.086719 0.3848590E-02 0.1468048E-01 0.1904751E-03 0.4436519E+00 -0.1523788E+01 0.2718123E-02 -0.1766125E-02 0.9519973E-03
122 0.131205 0.935216 1.550983 0.9577365E-02 0.3804976E-01 0.1108761E-02 0.7822363E+00 -0.1402771E+01 0.7581790E-02 -0.5651139E-02 0.1930651E-02
129 1.411972 -0.450820 2.298183 0.2434023E-01 0.9364516E-01 0.1231853E-01 0.1504304E+01 -0.5175340E+01 0.2147714E-01 -0.1954300E-01 0.1934146E-02
130 1.177027 -0.394236 -2.402081 0.2578165E-01 0.1003133E+00 0.1411522E-01 0.1545632E+01 -0.4971624E+01 0.2317918E-01 -0.2128005E-01 0.1899131E-02
135 -2.062444 1.854113 -0.028316 0.7300695E-02 0.2903289E-01 0.8855921E-03 0.6521236E+00 -0.2043912E+01 0.5627691E-02 -0.3997160E-02 0.1630531E-02
139 -1.869137 0.474587 1.788944 0.6518433E-02 0.2485347E-01 0.6812547E-03 0.6306642E+00 -0.2199347E+01 0.4795336E-02 -0.3377305E-02 0.1418031E-02
150 0.915561 2.560481 -0.607341 0.2747901E-01 0.1060262E+00 0.1543184E-01 0.1626305E+01 -0.3987852E+01 0.2485565E-01 -0.2320475E-01 0.1650896E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.050480 0.669306 1.704721 0.4692850E-02 0.1837236E-01 0.1336842E-03 0.4933736E+00 -0.4343662E+00 0.3439746E-02 -0.2286400E-02 0.1153345E-02
55 -0.965056 0.721441 -1.622683 0.4764826E-02 0.1842864E-01 0.1317869E-03 0.5045044E+00 -0.5581754E+00 0.3458828E-02 -0.2310497E-02 0.1148331E-02
60 -1.537866 1.892240 -0.043025 0.6435112E-02 0.2702179E-01 0.3364386E-03 0.5677527E+00 -0.3915830E+00 0.5142869E-02 -0.3530290E-02 0.1612578E-02
74 -0.898809 -1.730212 0.052751 0.3673064E-02 0.1410839E-01 0.1115331E-03 0.4270871E+00 -0.6938104E+00 0.2602462E-02 -0.1677826E-02 0.9246365E-03
82 1.531926 -1.587288 0.047350 0.4525551E-02 0.1868728E-01 0.1515972E-03 0.4565827E+00 -0.3859749E+00 0.3470059E-02 -0.2268298E-02 0.1201761E-02
83 1.294953 -1.365316 -2.683004 0.1221909E-01 0.5533777E-01 0.1378528E-02 0.8072154E+00 -0.8314895E+00 0.1108419E-01 -0.8333940E-02 0.2750252E-02
87 1.358540 -1.395908 2.679909 0.1145166E-01 0.5052287E-01 0.1109616E-02 0.7935474E+00 -0.7284823E+00 0.1009099E-01 -0.7551263E-02 0.2539727E-02
92 1.789947 0.334310 0.059745 0.4548076E-02 0.1753705E-01 0.1165505E-03 0.4905720E+00 -0.3614069E+00 0.3281308E-02 -0.2178353E-02 0.1102955E-02
97 1.201187 1.062838 1.676251 0.4431411E-02 0.1830642E-01 0.1546106E-03 0.4500352E+00 -0.4305724E+00 0.3394342E-02 -0.2212079E-02 0.1182262E-02
113 1.106532 1.122853 -1.606834 0.4680440E-02 0.1944782E-01 0.1629867E-03 0.4640377E+00 -0.2936964E+00 0.3617326E-02 -0.2372696E-02 0.1244630E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.970184 0.908882 -2.224146 0.1132557E-01 0.4503558E-01 0.3698115E-02 0.8739591E+00 0.4936413E+00 0.9145899E-02 -0.7032903E-02 0.2112996E-02
58 -1.772805 0.091718 1.685287 0.6808712E-02 0.2645661E-01 0.1092892E-02 0.6370701E+00 0.8667979E+00 0.5111715E-02 -0.3609277E-02 0.1502438E-02
59 -1.909212 0.985960 2.352742 0.8692098E-02 0.3425152E-01 0.2039887E-02 0.7392778E+00 0.1769329E+00 0.6763645E-02 -0.4964409E-02 0.1799236E-02
61 -0.233033 2.349210 2.331422 0.1394990E+00 0.5732550E+00 0.1071515E+01 0.4510422E+01 0.9348582E-02 0.2032768E+00 -0.2632398E+00 -0.5996301E-01
62 1.435676 1.494543 -2.086435 0.5880437E-02 0.2374908E-01 0.7980532E-03 0.5558816E+00 0.2528671E+01 0.4508250E-02 -0.3079230E-02 0.1429020E-02
64 -0.165215 2.386510 -2.339347 0.1379055E+00 0.5731584E+00 0.1050382E+01 0.4425624E+01 0.1135697E-01 0.2012174E+00 -0.2591452E+00 -0.5792778E-01
65 -0.076653 2.362507 -0.820148 0.4766316E-01 0.1799613E+00 0.8261140E-01 0.2399231E+01 0.9810710E-02 0.4798391E-01 -0.5097750E-01 -0.2993590E-02
67 -0.164551 2.313224 0.840800 0.5375760E-01 0.2038859E+00 0.1114229E+00 0.2587969E+01 0.1097970E-01 0.5596641E-01 -0.6096136E-01 -0.4994941E-02
68 -0.011036 -1.159030 -3.468963 0.1224453E+00 0.4713058E+00 0.7591308E+00 0.4414493E+01 0.2716301E-01 0.1652416E+00 -0.2126568E+00 -0.4741519E-01
70 1.472000 -2.726689 1.996635 0.7536393E-01 0.3002446E+00 0.2620749E+00 0.3086104E+01 0.9561558E-02 0.8864852E-01 -0.1022359E+00 -0.1358737E-01
71 0.680114 -3.148517 0.901240 0.1225248E+00 0.5028553E+00 0.7986690E+00 0.4142003E+01 0.9233950E-02 0.1705937E+00 -0.2154736E+00 -0.4487990E-01
72 0.334152 -2.512649 -2.699126 0.1518546E+00 0.6028975E+00 0.1243970E+01 0.4940256E+01 0.6035234E-01 0.2245858E+00 -0.2984471E+00 -0.7386138E-01
73 -0.384517 -3.025138 -1.555775 0.1385236E+00 0.5225007E+00 0.9793185E+00 0.4891017E+01 0.1101846E+00 0.1935651E+00 -0.2565051E+00 -0.6293993E-01
76 0.292407 -2.508017 2.751470 0.1399569E+00 0.5365535E+00 0.1001765E+01 0.4845334E+01 0.6168375E-01 0.1977498E+00 -0.2613612E+00 -0.6361142E-01
77 -1.360019 -3.013625 0.244024 0.4016675E-01 0.1176938E+00 0.6679537E-01 0.2758275E+01 0.1021445E-01 0.3314195E-01 -0.3686046E-01 -0.3718512E-02
78 0.711898 -3.894481 -2.197105 0.2333154E+00 0.8664631E+00 0.2954417E+01 0.7032376E+01 0.2815568E-02 0.3982978E+00 -0.5799798E+00 -0.1816820E+00
79 0.537560 -3.901283 2.228024 0.2172106E+00 0.8049818E+00 0.2525593E+01 0.6718859E+01 0.1302509E-01 0.3595203E+00 -0.5177951E+00 -0.1582748E+00
80 1.569268 -2.673922 -1.970674 0.1483620E+00 0.5954962E+00 0.1189738E+01 0.4811405E+01 0.5225819E-01 0.2186316E+00 -0.2883892E+00 -0.6975755E-01
89 1.889566 3.083130 -0.665578 0.1147527E+00 0.4519132E+00 0.6668387E+00 0.4132025E+01 0.2051882E-01 0.1531237E+00 -0.1932692E+00 -0.4014543E-01
90 1.870050 3.115140 0.770361 0.1686120E+00 0.6537046E+00 0.1524578E+01 0.5424740E+01 0.5847983E-01 0.2567082E+00 -0.3499902E+00 -0.9328201E-01
91 2.953409 0.325514 1.593549 0.8946521E-01 0.3738454E+00 0.4060490E+00 0.3298715E+01 0.4838042E-02 0.1136913E+00 -0.1339212E+00 -0.2022994E-01
93 2.886259 0.465522 -1.576949 0.1543503E+00 0.6404987E+00 0.1344062E+01 0.4778304E+01 0.2141416E-01 0.2342705E+00 -0.3084164E+00 -0.7414585E-01
98 -1.800672 0.142981 -1.576529 0.7163755E-02 0.2685577E-01 0.1006813E-02 0.6830883E+00 0.8457961E+01 0.5240330E-02 -0.3766719E-02 0.1473611E-02
102 0.178822 -0.388476 -2.376693 0.5347049E-01 0.2023902E+00 0.1109764E+00 0.2583929E+01 0.9192574E-02 0.5552177E-01 -0.6044601E-01 -0.4924232E-02
103 -1.070402 -0.168786 -3.288676 0.2266020E+00 0.8848440E+00 0.2883160E+01 0.6559226E+01 0.1724661E-01 0.3893028E+00 -0.5573946E+00 -0.1680918E+00
104 -0.991560 -0.163135 3.368093 0.2270467E+00 0.8807246E+00 0.2883448E+01 0.6611474E+01 0.1302274E-01 0.3894078E+00 -0.5586344E+00 -0.1692266E+00
106 0.548152 -1.815117 -1.564913 0.4805183E-01 0.1840304E+00 0.8643861E-01 0.2378155E+01 0.9046843E-02 0.4890727E-01 -0.5180694E-01 -0.2899668E-02
107 -0.525995 -3.048398 1.622484 0.2044224E+00 0.7786531E+00 0.2257274E+01 0.6277934E+01 0.1861469E-01 0.3334561E+00 -0.4722488E+00 -0.1387928E+00
108 0.440795 -1.838275 1.610964 0.4542420E-01 0.1762787E+00 0.7901279E-01 0.2260609E+01 0.1876841E-01 0.4598383E-01 -0.4789799E-01 -0.1914162E-02
110 0.086815 -1.132207 3.526015 0.1260731E+00 0.4854162E+00 0.8114475E+00 0.4499903E+01 0.3396779E-01 0.1719163E+00 -0.2224785E+00 -0.5056222E-01
115 2.652976 -1.502815 -1.982331 0.1285064E+00 0.5059461E+00 0.8576751E+00 0.4457078E+01 0.1962541E-01 0.1782844E+00 -0.2300823E+00 -0.5179789E-01
116 3.892436 -0.735950 2.201044 0.2190701E+00 0.7913421E+00 0.2519117E+01 0.6932459E+01 0.3687192E-02 0.3604715E+00 -0.5231074E+00 -0.1626360E+00
118 -0.793130 0.012554 0.030295 0.1345273E+00 0.6601906E+00 0.1415057E+01 0.3686617E+01 0.7208457E-01 0.2114430E+00 -0.2578384E+00 -0.4639537E-01
119 1.725157 -0.697194 1.637660 0.3231593E-01 0.1250896E+00 0.3459113E-01 0.1806146E+01 0.5918998E-01 0.3026203E-01 -0.2925165E-01 0.1010381E-02
120 0.145222 -0.271943 -0.531799 0.1409516E+00 0.7489927E+00 0.1702800E+01 0.3512253E+01 0.1237238E-01 0.2344426E+00 -0.2816371E+00 -0.4719445E-01
121 0.145510 -0.276430 0.591128 0.1404236E+00 0.7434278E+00 0.1670241E+01 0.3516477E+01 0.1452370E-01 0.2328316E+00 -0.2798062E+00 -0.4697463E-01
123 0.222492 -0.386007 2.416260 0.5871513E-01 0.2236379E+00 0.1389518E+00 0.2733073E+01 0.1365238E-01 0.6274042E-01 -0.6957137E-01 -0.6830952E-02
124 1.071963 -0.107275 3.466754 0.8365942E-01 0.3346762E+00 0.3329598E+00 0.3294932E+01 0.1324959E-01 0.1017267E+00 -0.1197843E+00 -0.1805762E-01
125 0.970317 -0.137503 -3.464782 0.9002116E-01 0.3623637E+00 0.3938383E+00 0.3438557E+01 0.1139582E-01 0.1123109E+00 -0.1340310E+00 -0.2172003E-01
126 -0.021051 0.045438 4.486179 0.2252407E+00 0.8490166E+00 0.2773357E+01 0.6767710E+01 0.1952178E-01 0.3809152E+00 -0.5495762E+00 -0.1686610E+00
127 -0.034420 0.859824 -3.185820 0.1397032E+00 0.5773250E+00 0.1081962E+01 0.4489556E+01 0.7869456E-02 0.2042180E+00 -0.2641048E+00 -0.5988677E-01
128 1.694389 -0.583601 -1.585604 0.3753061E-01 0.1378753E+00 0.4488689E-01 0.2102662E+01 0.5010671E-01 0.3505860E-01 -0.3564837E-01 -0.5897712E-03
131 3.059670 -0.720500 -0.888415 0.1433671E+00 0.6053669E+00 0.1160407E+01 0.4470373E+01 0.8693482E-02 0.2136535E+00 -0.2759652E+00 -0.6231174E-01
132 3.083637 -0.818050 0.897613 0.1244226E+00 0.5200739E+00 0.8353811E+00 0.4108787E+01 0.1204738E-01 0.1757153E+00 -0.2214122E+00 -0.4569687E-01
133 3.834382 -0.554318 -2.211511 0.2326262E+00 0.8487835E+00 0.2895764E+01 0.7143547E+01 0.6189741E-02 0.3941024E+00 -0.5760090E+00 -0.1819066E+00
134 -1.978405 0.905393 -0.796049 0.3109820E-01 0.9579581E-01 0.3659406E-01 0.2212205E+01 0.1550195E-01 0.2479597E-01 -0.2564298E-01 -0.8470136E-03
136 -2.071366 1.195252 0.956767 0.3979451E-01 0.1160617E+00 0.6391900E-01 0.2753992E+01 0.3312901E-01 0.3266167E-01 -0.3630790E-01 -0.3646234E-02
137 -2.136772 1.558707 -1.321672 0.3212172E+00 -0.1647969E+01 0.5782915E+01 -0.6299827E+01 0.1969903E-02 0.1579185E+00 -0.7278294E+00 -0.5699108E+00
138 -2.065648 2.191202 -0.028040 0.7513351E-02 0.2932788E-01 0.1273502E-02 0.6772079E+00 0.7964315E+00 0.5715524E-02 -0.4099079E-02 0.1616445E-02
140 -1.326870 2.670672 -1.631725 0.1403020E+00 0.5369904E+00 0.1019034E+01 0.4861308E+01 0.9799276E-01 0.1982682E+00 -0.2622889E+00 -0.6402062E-01
141 0.561132 3.346259 -1.514774 0.1583953E+00 0.6245865E+00 0.1349795E+01 0.5115929E+01 0.5355625E-01 0.2372369E+00 -0.3183272E+00 -0.8109030E-01
142 -0.724724 3.560708 0.772897 0.1296875E+00 0.5036389E+00 0.8646874E+00 0.4546295E+01 0.3586995E-01 0.1793436E+00 -0.2327775E+00 -0.5343388E-01
143 0.446560 3.318166 1.500666 0.9695607E-01 0.3847040E+00 0.4580224E+00 0.3665316E+01 0.1131703E-01 0.1228699E+00 -0.1495638E+00 -0.2669390E-01
144 2.695032 1.887477 0.748901 0.1787681E+00 0.7396893E+00 0.1831383E+01 0.5285029E+01 0.3262476E-01 0.2861682E+00 -0.3874140E+00 -0.1012459E+00
145 2.649472 1.915711 -0.644341 0.1253489E+00 0.5226783E+00 0.8597040E+00 0.4139166E+01 0.6377062E-02 0.1772569E+00 -0.2238442E+00 -0.4658731E-01
146 3.220462 3.146826 0.081943 0.2311897E+00 0.8618652E+00 0.2905896E+01 0.6962865E+01 0.3084793E-02 0.3936880E+00 -0.5719097E+00 -0.1782217E+00
147 1.327354 2.090746 0.070965 0.5026647E-01 0.1928042E+00 0.9661239E-01 0.2446963E+01 0.1500718E-01 0.5179173E-01 -0.5538241E-01 -0.3590680E-02
148 0.781044 -3.139521 -0.853574 0.1469962E+00 0.6112973E+00 0.1208829E+01 0.4615347E+01 0.1697303E-01 0.2194391E+00 -0.2860539E+00 -0.6661478E-01
149 2.708127 -1.645168 2.015055 0.1757339E+00 0.6720320E+00 0.1637542E+01 0.5653478E+01 0.5946067E-01 0.2703102E+00 -0.3726125E+00 -0.1023023E+00
151 2.415095 -0.318094 -2.713307 0.1730306E+00 0.6762037E+00 0.1622509E+01 0.5475292E+01 0.4835719E-01 0.2669678E+00 -0.3648847E+00 -0.9791690E-01
152 2.505579 -0.396122 2.712464 0.1687654E+00 0.6385627E+00 0.1485810E+01 0.5561798E+01 0.4993687E-01 0.2544087E+00 -0.3491767E+00 -0.9476799E-01
153 -0.160653 0.004329 -4.460668 0.2268535E+00 0.8498226E+00 0.2803008E+01 0.6842172E+01 0.1912584E-01 0.3839134E+00 -0.5553712E+00 -0.1714578E+00
154 0.050235 0.689554 0.030697 0.1346869E+00 0.6961448E+00 0.1488082E+01 0.3503127E+01 0.1568222E-02 0.2176359E+00 -0.2612357E+00 -0.4359974E-01
155 0.024306 0.878812 3.195834 0.1399370E+00 0.5780901E+00 0.1085221E+01 0.4496128E+01 0.5790396E-02 0.2046470E+00 -0.2647714E+00 -0.6012445E-01
156 -0.641448 3.606769 -0.803818 0.1458896E+00 0.5664324E+00 0.1115264E+01 0.4918570E+01 0.4609055E-01 0.2104903E+00 -0.2793725E+00 -0.6888219E-01
157 -0.641292 3.856534 -2.306299 0.2359275E+00 0.8804225E+00 0.3036868E+01 0.7050494E+01 0.3449240E-02 0.4053793E+00 -0.5906530E+00 -0.1852737E+00
158 -0.800051 3.780323 2.283585 0.2283279E+00 0.8582982E+00 0.2846582E+01 0.6848150E+01 0.1261426E-01 0.3879561E+00 -0.5613377E+00 -0.1733816E+00
159 -1.448672 2.597561 1.597448 0.2146157E+00 0.8323618E+00 0.2551300E+01 0.6368983E+01 0.3131786E-01 0.3596144E+00 -0.5111383E+00 -0.1515239E+00
160 -1.998469 0.510326 0.540850 0.3124805E+00 -0.1572433E+01 0.5336392E+01 -0.6305885E+01 0.4395256E-02 0.1510770E+00 -0.6952622E+00 -0.5441852E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 106 1 13 2.396390 2.397082 27
2 148 1 24 1.921964 1.922566 26
3 73 1 26 1.964091 1.965036 23
4 80 1 33 1.927127 1.927653 25
5 72 1 39 1.918866 1.919447 24
6 78 1 41 1.753882 1.753889 21
7 153 2 5 1.764640 1.764659 22
8 67 3 15 2.354812 2.355412 27
9 159 3 23 1.785932 1.786039 22
10 61 3 25 1.942870 1.943261 27
11 142 3 34 1.982726 1.983239 24
12 143 3 40 2.101587 2.102025 25
13 158 3 43 1.761906 1.761922 23
14 119 4 16 2.551306 2.551808 29
15 132 4 22 1.963655 1.964348 27
16 91 4 27 2.097215 2.097745 25
17 149 4 35 1.838388 1.838759 22
18 152 4 38 1.855970 1.856527 22
19 116 4 44 1.751771 1.751804 21
20 102 5 13 2.353234 2.353963 30
21 127 5 18 1.941009 1.941314 23
22 103 5 28 1.764424 1.764479 23
23 125 5 29 2.131061 2.131541 27
24 68 5 39 2.006008 2.006564 24
25 146 6 8 1.757271 1.757281 21
26 147 6 15 2.378546 2.379208 27
27 145 6 20 1.985292 1.985634 23
28 144 6 27 1.846388 1.846817 25
29 89 6 31 2.031847 2.032270 25
30 90 6 40 1.880362 1.880767 25
31 126 7 9 1.767342 1.767356 23
32 123 7 16 2.313526 2.314226 27
33 104 7 19 1.763874 1.763913 23
34 155 7 25 1.940641 1.941017 23
35 110 7 32 1.995126 1.995629 23
36 124 7 38 2.160053 2.160584 27
37 108 10 16 2.401832 2.402507 27
38 107 10 17 1.779359 1.779503 23
39 71 10 24 1.971778 1.972294 24
40 76 10 32 1.929454 1.930147 23
41 70 10 35 2.181156 2.181822 25
42 79 10 37 1.754725 1.754757 22
43 128 11 13 2.509810 2.510324 29
44 93 11 20 1.902645 1.903112 25
45 131 11 22 1.931372 1.931870 25
46 151 11 29 1.870026 1.870442 22
47 115 11 33 1.985279 1.985756 23
48 133 11 42 1.755363 1.755373 22
49 65 12 15 2.405953 2.406722 31
50 64 12 18 1.946586 1.947083 29
51 140 12 21 1.956743 1.958110 23
52 157 12 30 1.749054 1.749059 21
53 141 12 31 1.903166 1.903661 23
54 156 12 34 1.936853 1.937347 23
55 120 13 36 1.647195 1.647211 20
56 58 14 19 3.220187 3.343342 36
57 98 14 28 3.116640 3.171186 35
58 118 14 36 1.674807 1.675048 24
59 160 14 45 1.004049 1.004196 20
60 134 14 46 1.887203 1.897195 26
61 154 15 36 1.666183 1.666190 22
62 121 16 36 1.649368 1.649383 22
63 77 17 47 1.746596 1.750174 23
64 62 18 20 3.223601 3.226375 35
65 59 19 23 2.987020 2.992600 33
66 138 21 23 3.124281 3.136003 33
67 57 21 28 2.929446 3.006455 34
68 137 21 46 0.993259 0.993338 22
69 136 23 45 1.760940 1.769755 28

Timing

Factor
Cpu 35687.79
System 1537.76
Elapsed 38051.03


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