|
|
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of molecular theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute for Chemical Energy Conversion #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 4.0.1.2 - RELEASE -
With contributions from (in alphabetic order):
Daniel Aravena : Magnetic Properties
Michael Atanasov : Ab Initio Ligand Field Theory
Ute Becker : Parallelization
Martin Brehm : Molecular dynamics
Dmytro Bykov : SCF Hessian
Vijay G. Chilkuri : MRCI spin determinant printing
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Martin Krupicka : AUTO-CI
Dagmar Lenk : GEPOL surface
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Dimitrios Manganas : ROCIS; embedding schemes
Dimitrios Pantazis : SARC Basis sets
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
Peter Pinski : DLPNO-MP2
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
Michael Roemelt : Restricted open shell CIS
Masaaki Saitow : Open-shell DLPNO
Barbara Sandhoefer : DKH picture change effects
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
Georgi Stoychev : AutoAux
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization,
C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Jiri Pittner, Ondrej Demel : Mk-CCSD
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
Your calculation utilizes the basis: def2-TZVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
Warning: TCutStore was < 0. Adjusted to Thresh (uncritical)
WARNING: your system is open-shell and RHF/RKS was chosen
===> : WILL SWITCH to UHF/UKS
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = a1.inp
| 1> #52
| 2>
| 3> ! B3P86 def2-tzvp opt
| 4> %pal nprocs 10
| 5> end
| 6>
| 7> %geom Constraints
| 8> { B 32 33 2.015 C }
| 9> { B 32 34 2.004 C }
| 10> { B 32 35 2.025 C }
| 11> { B 32 44 1.948 C }
| 12> { B 32 77 2.026 C }
| 13> end
| 14> end
| 15>
| 16> %scf
| 17>
| 18> maxiter 500
| 19>
| 20>
| 21> end
| 22>
| 23>
| 24>
| 25>
| 26> * xyz 0 2
| 27>
| 28>
| 29>
| 30> C 61.605819640000 37.528878660000 67.632926680000
| 31> C 60.209632000000 37.095737940000 67.556896660000
| 32> C 61.504446280000 34.178949900000 66.172228720000
| 33> C 62.581154240000 33.235870460000 66.024008580000
| 34> O 65.375065480000 31.901889200000 67.680541440000
| 35> H 62.477476940000 36.928318300000 67.859480780000
| 36> H 61.111240520000 34.685816700000 65.299035460000
| 37> H 62.971288080000 33.065378900000 65.028706500000
| 38> C 58.099990940000 33.868685980000 66.988591460000
| 39> C 58.434830220000 35.271017460000 67.199785960000
| 40> C 61.495998500000 33.763472720000 68.545286920000
| 41> C 62.423718340000 32.709804160000 68.372491420000
| 42> O 64.549486980000 31.113941720000 65.606995440000
| 43> H 58.752773940000 33.013156260000 67.071533300000
| 44> H 61.133511940000 33.961611560000 69.545196880000
| 45> H 62.695583260000 32.133051180000 69.249524580000
| 46> C 53.204118440000 37.406769840000 66.910257500000
| 47> C 54.607217900000 37.025083780000 66.854194960000
| 48> C 53.323155340000 33.818767280000 65.629266860000
| 49> C 52.393131560000 32.738219420000 65.806670240000
| 50> O 50.317281620000 31.273681560000 68.713474540000
| 51> H 52.330925180000 36.792385840000 66.740533920000
| 52> H 53.605771980000 34.096008060000 64.620909120000
| 53> H 52.002229740000 32.239800400000 64.926565160000
| 54> C 56.809784540000 33.851022440000 66.786612720000
| 55> C 56.395075340000 35.254121900000 66.769717160000
| 56> C 53.466767600000 34.107527760000 68.010004860000
| 57> C 52.509096540000 33.078434560000 68.201999860000
| 58> O 49.863405440000 31.150804760000 66.350400080000
| 59> H 56.186952760000 32.967845440000 66.684471380000
| 60> H 53.873029020000 34.601338900000 68.884734080000
| 61> H 52.254895160000 32.815017420000 69.221109320000
| 62> Co 57.404201060000 38.095647900000 67.126827860000
| 63> N 59.414772700000 38.111775480000 67.258920420000
| 64> N 55.402077200000 38.061856780000 67.041582080000
| 65> N 57.401129140000 36.073556560000 67.010862880000
| 66> C 59.838697660000 35.621984320000 67.673629620000
| 67> C 60.985291800000 34.518397060000 67.451683400000
| 68> C 63.052693960000 32.440243180000 67.121452000000
| 69> C 64.236151140000 31.380430780000 66.988591460000
| 70> C 54.983528100000 35.628896140000 66.464061120000
| 71> C 53.886084680000 34.525308880000 66.721334420000
| 72> C 51.915448000000 32.384948620000 67.107628360000
| 73> C 50.877907020000 31.202259420000 67.361061760000
| 74> C 57.531685740000 38.292250780000 65.193054220000
| 75> C 53.184150960000 38.676240780000 67.153707160000
| 76> C 54.587250420000 39.078662300000 67.232809100000
| 77> C 53.403025260000 42.162869980000 66.379583320000
| 78> C 52.435370460000 43.222682380000 66.388799080000
| 79> O 50.572250980000 45.280868780000 68.913917320000
| 80> H 52.292526180000 39.289088820000 67.241256880000
| 81> H 53.852293560000 41.861053840000 65.440343780000
| 82> H 52.151217860000 43.680398460000 65.446487620000
| 83> C 56.742202300000 42.321841840000 67.408676520000
| 84> C 56.379715740000 40.914134500000 67.440931680000
| 85> C 53.257877040000 42.005434080000 68.774144960000
| 86> C 52.300205980000 43.061406580000 68.785664660000
| 87> O 51.152075880000 45.878357220000 66.706742800000
| 88> H 56.124746380000 43.187355300000 67.613727180000
| 89> H 53.574284800000 41.571525380000 69.714920460000
| 90> H 51.921591840000 43.390102020000 69.744871680000
| 91> C 61.611963480000 38.800653540000 67.321126800000
| 92> C 60.209632000000 39.156996260000 67.077677140000
| 93> C 61.834677680000 41.960891240000 65.643858480000
| 94> C 62.873754620000 42.941601700000 65.770575180000
| 95> O 64.512623940000 44.927597980000 68.496136200000
| 96> H 62.497444420000 39.427325220000 67.278887900000
| 97> H 61.743288060000 41.400265840000 64.723050460000
| 98> H 63.501194280000 43.168155800000 64.915813440000
| 99> C 58.011673240000 42.334897500000 67.147563320000
|100> C 58.421774560000 40.931798040000 67.007790960000
|101> C 61.151943460000 42.384816200000 67.906327560000
|102> C 62.171820900000 43.370134540000 68.036116180000
|103> O 63.591047940000 45.974354720000 66.613817220000
|104> H 58.619145420000 43.228058240000 67.066157440000
|105> H 60.508376220000 42.192053220000 68.751873540000
|106> H 62.230955360000 43.932295900000 68.959996120000
|107> N 57.404969040000 40.119275200000 67.215913540000
|108> C 54.958184760000 40.480993780000 67.649054260000
|109> C 53.840005880000 41.556933760000 67.577632120000
|110> C 51.816378580000 43.663502900000 67.581472020000
|111> C 50.718935160000 44.805489160000 67.571488280000
|112> C 59.821802100000 40.539360260000 66.582330040000
|113> C 60.956876540000 41.649091360000 66.718262500000
|114> C 63.098772760000 43.632783700000 66.993199340000
|115> C 64.180856580000 44.760946320000 67.109164320000
|116> O 57.672994060000 38.503445280000 64.091770900000
|117> *
|118> %eprnmr gtensor 1
|119> end ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... Redundant Internals
Initial Hessian InHess .... Almoef's Model
Convergence Tolerances:
Energy Change TolE .... 5.0000e-006 Eh
Max. Gradient TolMAXG .... 3.0000e-004 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-004 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-003 bohr
RMS Displacement TolRMSD .... 2.0000e-003 bohr
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in new redundant internal coordinates
Making redundant internal coordinates ... (new redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
Diagonalizing the G-matrix .... done
Imposing constraints:
Iter 0: RMS(Cart)= 0.0001086915 RMS(Int)= 0.0000681916
Iter 1: RMS(Cart)= 0.0000150193 RMS(Int)= 0.0000108087
Iter 2: RMS(Cart)= 0.0000027573 RMS(Int)= 0.0000024821
Iter 3: RMS(Cart)= 0.0000006987 RMS(Int)= 0.0000007101
Iter 4: RMS(Cart)= 0.0000002044 RMS(Int)= 0.0000002150
Iter 5: RMS(Cart)= 0.0000000621 RMS(Int)= 0.0000000658
CONVERGED
Small eigenvalue found = 1.867e-003
Small eigenvalue found = 1.978e-003
Small eigenvalue found = 2.331e-003
Small eigenvalue found = 2.388e-003
Small eigenvalue found = 3.121e-003
Small eigenvalue found = 6.783e-003
Small eigenvalue found = 6.880e-003
Small eigenvalue found = 9.450e-003
Small eigenvalue found = 1.649e-002
Small eigenvalue found = 2.126e-002
Small eigenvalue found = 2.274e-002
The first mode is .... 284
The number of degrees of freedom .... 255
Storing new coordinates .... done
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.4638 0.476413
2. B(C 3,C 2) 1.4390 0.521905
3. B(H 5,C 0) 1.0825 0.370172
4. B(H 6,C 2) 1.0835 0.368790
5. B(H 7,C 3) 1.0825 0.370102
6. B(C 9,C 8) 1.4571 0.488228
7. B(C 11,C 10) 1.4145 0.571071
8. B(H 13,C 8) 1.0793 0.374506
9. B(H 14,C 10) 1.0819 0.370997
10. B(H 15,C 11) 1.0843 0.367698
11. B(C 17,C 16) 1.4552 0.491775
12. B(C 19,C 18) 1.4367 0.526370
13. B(H 21,C 16) 1.0811 0.372092
14. B(H 22,C 18) 1.0833 0.369085
15. B(H 23,C 19) 1.0843 0.367655
16. B(C 24,C 8) 1.3060 0.850534
17. B(C 25,C 24) 1.4632 0.477475
18. B(C 27,C 26) 1.4188 0.562044
19. B(H 29,C 24) 1.0855 0.366075
20. B(H 30,C 26) 1.0835 0.368754
21. B(H 31,C 27) 1.0829 0.369667
22. B(N 33,C 1) 1.3240 0.713191
23. B(N 33,Co 32) 2.0150 0.570032 C
24. B(N 34,C 17) 1.3198 0.724287
25. B(N 34,Co 32) 2.0040 0.592990 C
26. B(N 35,C 9) 1.3223 0.717785
27. B(N 35,C 25) 1.3198 0.724332
28. B(N 35,Co 32) 2.0250 0.548573 C
29. B(C 36,C 1) 1.5242 0.381628
30. B(C 36,C 9) 1.5227 0.383759
31. B(C 37,C 2) 1.4219 0.555740
32. B(C 37,C 10) 1.4236 0.552200
33. B(C 37,C 36) 1.6068 0.281728
34. B(C 38,C 3) 1.4352 0.529236
35. B(C 38,C 11) 1.4260 0.547470
36. B(C 39,O 4) 1.4310 0.481303
37. B(C 39,O 12) 1.4415 0.463090
38. B(C 39,C 38) 1.5942 0.295104
39. B(C 40,C 17) 1.4977 0.420615
40. B(C 40,C 25) 1.4921 0.429391
41. B(C 41,C 18) 1.4173 0.565203
42. B(C 41,C 26) 1.4181 0.563494
43. B(C 41,C 40) 1.5775 0.313768
44. B(C 42,C 19) 1.4302 0.539015
45. B(C 42,C 27) 1.4251 0.549154
46. B(C 43,O 20) 1.4657 0.423664
47. B(C 43,O 28) 1.4329 0.477945
48. B(C 43,C 42) 1.5936 0.295768
49. B(C 44,Co 32) 1.9480 0.814217 C
50. B(C 45,C 16) 1.2927 0.893063
51. B(C 46,N 34) 1.3170 0.731802
52. B(C 46,C 45) 1.4618 0.479922
53. B(C 48,C 47) 1.4351 0.529312
54. B(H 50,C 45) 1.0855 0.366144
55. B(H 51,C 47) 1.0840 0.368094
56. B(H 52,C 48) 1.0854 0.366172
57. B(C 54,C 53) 1.4540 0.493915
58. B(C 56,C 55) 1.4256 0.548196
59. B(H 58,C 53) 1.0828 0.369780
60. B(H 59,C 55) 1.0833 0.369129
61. B(H 60,C 56) 1.0823 0.370372
62. B(C 61,C 0) 1.3094 0.839935
63. B(C 62,N 33) 1.3256 0.709037
64. B(C 62,C 61) 1.4672 0.470450
65. B(C 64,C 63) 1.4344 0.530745
66. B(H 66,C 61) 1.0856 0.365937
67. B(H 67,C 63) 1.0819 0.370956
68. B(H 68,C 64) 1.0843 0.367771
69. B(C 69,C 53) 1.2961 0.882126
70. B(C 70,C 69) 1.4685 0.468320
71. B(C 72,C 71) 1.4240 0.551384
72. B(H 74,C 69) 1.0832 0.369169
73. B(H 75,C 71) 1.0799 0.373648
74. B(H 76,C 72) 1.0831 0.369363
75. B(N 77,Co 32) 2.0260 0.548228 C
76. B(N 77,C 54) 1.3166 0.732645
77. B(N 77,C 70) 1.3181 0.728750
78. B(C 78,C 46) 1.5091 0.403386
79. B(C 78,C 54) 1.5005 0.416245
80. B(C 79,C 47) 1.4119 0.576521
81. B(C 79,C 55) 1.4042 0.593123
82. B(C 79,C 78) 1.5534 0.342794
83. B(C 80,C 48) 1.4142 0.571663
84. B(C 80,C 56) 1.4306 0.538175
85. B(C 81,O 49) 1.4316 0.480206
86. B(C 81,O 57) 1.4445 0.458143
87. B(C 81,C 80) 1.5839 0.306511
88. B(C 82,C 62) 1.5188 0.389286
89. B(C 82,C 70) 1.5150 0.394797
90. B(C 83,C 63) 1.4220 0.555491
91. B(C 83,C 71) 1.4110 0.578469
92. B(C 83,C 82) 1.5932 0.296143
93. B(C 84,C 64) 1.4224 0.554718
94. B(C 84,C 72) 1.4198 0.559959
95. B(C 85,O 65) 1.4358 0.472931
96. B(C 85,O 73) 1.4372 0.470477
97. B(C 85,C 84) 1.5675 0.325480
98. B(O 86,C 44) 1.1302 1.453244
99. A(C 1,C 0,H 5) 127.9334 0.339191
100. A(H 5,C 0,C 61) 125.7953 0.373452
101. A(C 1,C 0,C 61) 106.2295 0.437218
102. A(C 0,C 1,C 36) 120.9491 0.380277
103. A(C 0,C 1,N 33) 110.9324 0.421800
104. A(N 33,C 1,C 36) 127.8138 0.405503
105. A(C 3,C 2,C 37) 121.4895 0.412755
106. A(C 3,C 2,H 6) 119.6774 0.344193
107. A(H 6,C 2,C 37) 118.7500 0.347847
108. A(C 2,C 3,H 7) 117.8771 0.344398
109. A(H 7,C 3,C 38) 119.8235 0.345205
110. A(C 2,C 3,C 38) 122.0326 0.409194
111. A(C 9,C 8,H 13) 127.7865 0.341245
112. A(C 9,C 8,C 24) 105.2149 0.440149
113. A(H 13,C 8,C 24) 126.7725 0.375013
114. A(C 8,C 9,C 36) 118.6030 0.382266
115. A(N 35,C 9,C 36) 128.7096 0.406363
116. A(C 8,C 9,N 35) 112.5689 0.424137
117. A(H 14,C 10,C 37) 119.5159 0.347822
118. A(C 11,C 10,H 14) 117.9748 0.349798
119. A(C 11,C 10,C 37) 122.4432 0.418942
120. A(C 10,C 11,C 38) 122.4996 0.418300
121. A(C 10,C 11,H 15) 117.5072 0.349271
122. A(H 15,C 11,C 38) 119.8990 0.346797
123. A(C 17,C 16,H 21) 128.5861 0.341289
124. A(H 21,C 16,C 45) 125.1107 0.377766
125. A(C 17,C 16,C 45) 106.2432 0.444631
126. A(C 16,C 17,N 34) 111.6686 0.425373
127. A(N 34,C 17,C 40) 128.1657 0.413681
128. A(C 16,C 17,C 40) 119.7897 0.388908
129. A(H 22,C 18,C 41) 119.0800 0.348885
130. A(C 19,C 18,H 22) 118.4449 0.344731
131. A(C 19,C 18,C 41) 122.4741 0.414622
132. A(H 23,C 19,C 42) 120.2887 0.345883
133. A(C 18,C 19,C 42) 120.9519 0.411144
134. A(C 18,C 19,H 23) 118.6106 0.344507
135. A(C 8,C 24,C 25) 105.5931 0.438384
136. A(C 25,C 24,H 29) 128.0591 0.338687
137. A(C 8,C 24,H 29) 126.3249 0.373543
138. A(C 24,C 25,C 40) 120.7517 0.388307
139. A(C 24,C 25,N 35) 112.1643 0.423138
140. A(N 35,C 25,C 40) 127.0578 0.415206
141. A(C 27,C 26,H 30) 118.3198 0.348503
142. A(C 27,C 26,C 41) 122.4277 0.419264
143. A(H 30,C 26,C 41) 119.2405 0.348654
144. A(C 26,C 27,C 42) 122.0193 0.417343
145. A(H 31,C 27,C 42) 120.4337 0.347288
146. A(C 26,C 27,H 31) 117.5322 0.348648
147. A(N 33,Co 32,C 44) 89.9406 0.566528
148. A(N 35,Co 32,C 44) 92.5229 0.562399
149. A(N 34,Co 32,N 35) 88.8165 0.527049
150. A(N 33,Co 32,N 77) 89.3477 0.523090
151. A(N 34,Co 32,N 77) 91.0900 0.526986
152. A(N 34,Co 32,C 44) 91.4238 0.570815
153. A(C 44,Co 32,N 77) 86.7211 0.562331
154. A(N 33,Co 32,N 35) 90.7635 0.523151
155. A(C 1,N 33,Co 32) 127.4182 0.486955
156. A(Co 32,N 33,C 62) 126.5639 0.486429
157. A(C 1,N 33,C 62) 106.0138 0.450144
158. A(C 17,N 34,Co 32) 128.3820 0.491933
159. A(C 17,N 34,C 46) 104.7417 0.454010
160. A(Co 32,N 34,C 46) 126.7933 0.492875
161. A(C 25,N 35,Co 32) 129.1615 0.484900
162. A(C 9,N 35,C 25) 104.1901 0.452420
163. A(C 9,N 35,Co 32) 126.6291 0.484087
164. A(C 1,C 36,C 37) 118.6766 0.347623
165. A(C 9,C 36,C 37) 117.1704 0.347949
166. A(C 1,C 36,C 9) 115.0472 0.366362
167. A(C 2,C 37,C 36) 123.2846 0.370587
168. A(C 10,C 37,C 36) 120.9366 0.370180
169. A(C 2,C 37,C 10) 115.7000 0.416916
170. A(C 3,C 38,C 11) 114.9071 0.412679
171. A(C 3,C 38,C 39) 123.2796 0.370429
172. A(C 11,C 38,C 39) 121.7514 0.372595
173. A(O 4,C 39,O 12) 110.9652 0.389021
174. A(O 4,C 39,C 38) 107.9553 0.362179
175. A(O 12,C 39,C 38) 111.3544 0.359805
176. A(C 17,C 40,C 25) 114.7348 0.379839
177. A(C 17,C 40,C 41) 115.7795 0.359904
178. A(C 25,C 40,C 41) 116.6821 0.361174
179. A(C 18,C 41,C 40) 119.9608 0.378641
180. A(C 26,C 41,C 40) 124.0565 0.378442
181. A(C 18,C 41,C 26) 115.8422 0.419684
182. A(C 19,C 42,C 27) 116.0523 0.414249
183. A(C 19,C 42,C 43) 123.0549 0.371741
184. A(C 27,C 42,C 43) 120.6794 0.372936
185. A(O 20,C 43,O 28) 112.4408 0.382573
186. A(O 20,C 43,C 42) 111.0757 0.354540
187. A(O 28,C 43,C 42) 112.0514 0.361886
188. A(Co 32,C 44,O 86) 173.9145 0.598786
189. A(C 16,C 45,C 46) 105.4089 0.442672
190. A(C 16,C 45,H 50) 125.6121 0.376715
191. A(C 46,C 45,H 50) 128.9494 0.338987
192. A(N 34,C 46,C 45) 111.9290 0.424303
193. A(N 34,C 46,C 78) 127.2645 0.411374
194. A(C 45,C 46,C 78) 120.4373 0.384446
195. A(H 51,C 47,C 79) 119.1731 0.349895
196. A(C 48,C 47,H 51) 119.3808 0.344898
197. A(C 48,C 47,C 79) 121.3430 0.416499
198. A(C 47,C 48,C 80) 122.0546 0.415873
199. A(H 52,C 48,C 80) 119.0859 0.349087
200. A(C 47,C 48,H 52) 118.8380 0.344595
201. A(C 54,C 53,H 58) 128.8688 0.341181
202. A(C 54,C 53,C 69) 104.9745 0.443989
203. A(H 58,C 53,C 69) 126.0602 0.376556
204. A(C 53,C 54,N 77) 112.7407 0.426579
205. A(C 53,C 54,C 78) 121.2499 0.388494
206. A(N 77,C 54,C 78) 125.9489 0.413756
207. A(C 56,C 55,H 59) 119.0714 0.347101
208. A(C 56,C 55,C 79) 121.4648 0.421236
209. A(H 59,C 55,C 79) 119.4066 0.351744
210. A(C 55,C 56,C 80) 122.1492 0.414005
211. A(H 60,C 56,C 80) 119.9900 0.346221
212. A(C 55,C 56,H 60) 117.8462 0.347297
213. A(C 0,C 61,C 62) 105.7184 0.436226
214. A(C 0,C 61,H 66) 125.0104 0.372712
215. A(C 62,C 61,H 66) 129.2651 0.337829
216. A(N 33,C 62,C 82) 127.5322 0.406509
217. A(C 61,C 62,C 82) 121.2773 0.380757
218. A(N 33,C 62,C 61) 111.0332 0.420414
219. A(C 64,C 63,C 83) 122.0281 0.413955
220. A(H 67,C 63,C 83) 118.5081 0.348164
221. A(C 64,C 63,H 67) 119.3837 0.345504
222. A(C 63,C 64,C 84) 121.5179 0.413853
223. A(H 68,C 64,C 84) 118.9824 0.347577
224. A(C 63,C 64,H 68) 119.4989 0.345004
225. A(C 70,C 69,H 74) 128.6136 0.338069
226. A(C 53,C 69,C 70) 106.4437 0.439739
227. A(C 53,C 69,H 74) 124.9401 0.376449
228. A(C 69,C 70,C 82) 122.1646 0.381386
229. A(N 77,C 70,C 82) 126.6937 0.409504
230. A(C 69,C 70,N 77) 111.0091 0.422135
231. A(C 72,C 71,C 83) 122.4490 0.419794
232. A(H 75,C 71,C 83) 118.9340 0.350981
233. A(C 72,C 71,H 75) 118.6163 0.348152
234. A(C 71,C 72,C 84) 121.9127 0.417368
235. A(H 76,C 72,C 84) 119.6636 0.348381
236. A(C 71,C 72,H 76) 118.4233 0.347477
237. A(Co 32,N 77,C 54) 127.6119 0.485867
238. A(Co 32,N 77,C 70) 127.5302 0.485389
239. A(C 54,N 77,C 70) 104.8072 0.454613
240. A(C 54,C 78,C 79) 118.3980 0.364732
241. A(C 46,C 78,C 54) 117.5701 0.375079
242. A(C 46,C 78,C 79) 117.0020 0.362780
243. A(C 47,C 79,C 78) 123.9905 0.385828
244. A(C 55,C 79,C 78) 118.7164 0.387742
245. A(C 47,C 79,C 55) 117.2368 0.425046
246. A(C 48,C 80,C 56) 115.5096 0.417103
247. A(C 48,C 80,C 81) 121.5143 0.377853
248. A(C 56,C 80,C 81) 122.8939 0.373933
249. A(O 49,C 81,O 57) 110.2093 0.388138
250. A(O 49,C 81,C 80) 107.7278 0.364392
251. A(O 57,C 81,C 80) 109.3619 0.361476
252. A(C 62,C 82,C 70) 112.3451 0.369406
253. A(C 62,C 82,C 83) 115.1009 0.351739
254. A(C 70,C 82,C 83) 116.9988 0.352576
255. A(C 63,C 83,C 71) 115.8819 0.420350
256. A(C 63,C 83,C 82) 121.8738 0.373756
257. A(C 71,C 83,C 82) 122.2441 0.376380
258. A(C 64,C 84,C 72) 115.9896 0.417817
259. A(C 64,C 84,C 85) 121.5021 0.379818
260. A(C 72,C 84,C 85) 121.9703 0.380438
261. A(O 65,C 85,O 73) 109.2546 0.388904
262. A(O 65,C 85,C 84) 108.3312 0.367198
263. A(O 73,C 85,C 84) 107.3882 0.366870
264. D(N 33,C 1,C 0,H 5) 179.7781 0.015453
265. D(N 33,C 1,C 0,C 61) -2.4849 0.015453
266. D(C 36,C 1,C 0,H 5) -6.0861 0.015453
267. D(C 36,C 1,C 0,C 61) 171.6509 0.015453
268. D(C 38,C 3,C 2,C 37) 9.5824 0.018579
269. D(H 7,C 3,C 2,C 37) -176.3657 0.018579
270. D(H 7,C 3,C 2,H 6) 0.2763 0.018579
271. D(C 38,C 3,C 2,H 6) -173.7756 0.018579
272. D(C 36,C 9,C 8,C 24) 170.8535 0.016230
273. D(N 35,C 9,C 8,H 13) 179.6824 0.016230
274. D(C 36,C 9,C 8,H 13) -3.9316 0.016230
275. D(N 35,C 9,C 8,C 24) -5.5326 0.016230
276. D(H 15,C 11,C 10,H 14) 2.1168 0.022375
277. D(C 38,C 11,C 10,C 37) 8.6270 0.022375
278. D(H 15,C 11,C 10,C 37) -174.9093 0.022375
279. D(C 38,C 11,C 10,H 14) -174.3469 0.022375
280. D(C 40,C 17,C 16,C 45) -174.5053 0.016468
281. D(N 34,C 17,C 16,H 21) 176.2832 0.016468
282. D(C 40,C 17,C 16,H 21) 2.7586 0.016468
283. D(N 34,C 17,C 16,C 45) -0.9807 0.016468
284. D(H 23,C 19,C 18,C 41) -179.9038 0.018905
285. D(H 23,C 19,C 18,H 22) -0.2686 0.018905
286. D(C 42,C 19,C 18,C 41) 4.5176 0.018905
287. D(C 42,C 19,C 18,H 22) -175.8472 0.018905
288. D(C 25,C 24,C 8,C 9) 4.4761 0.053000
289. D(C 25,C 24,C 8,H 13) 179.3312 0.053000
290. D(H 29,C 24,C 8,C 9) -173.8949 0.053000
291. D(H 29,C 24,C 8,H 13) 0.9602 0.053000
292. D(N 35,C 25,C 24,C 8) -2.6018 0.015522
293. D(N 35,C 25,C 24,H 29) 175.7313 0.015522
294. D(C 40,C 25,C 24,C 8) 175.6663 0.015522
295. D(C 40,C 25,C 24,H 29) -6.0005 0.015522
296. D(H 31,C 27,C 26,H 30) -1.9474 0.021645
297. D(C 42,C 27,C 26,H 30) 179.4517 0.021645
298. D(C 42,C 27,C 26,C 41) 0.7253 0.021645
299. D(H 31,C 27,C 26,C 41) 179.3261 0.021645
300. D(Co 32,N 33,C 1,C 0) -176.5137 0.042252
301. D(Co 32,N 33,C 1,C 36) 9.8544 0.042252
302. D(C 62,N 33,C 1,C 0) 2.7783 0.042252
303. D(C 1,N 33,Co 32,C 44) -109.2785 0.003097
304. D(C 1,N 33,Co 32,N 77) 164.0000 0.003097
305. D(C 62,N 33,C 1,C 36) -170.8536 0.042252
306. D(C 1,N 33,Co 32,N 35) -16.7562 0.003097
307. D(C 62,N 33,Co 32,N 35) 164.0911 0.003097
308. D(C 62,N 33,Co 32,C 44) 71.5688 0.003097
309. D(C 62,N 33,Co 32,N 77) -15.1528 0.003097
310. D(Co 32,N 34,C 17,C 16) 177.6967 0.043718
311. D(C 46,N 34,N 33,C 1) 153.1730 0.001500
312. D(C 17,N 34,Co 32,N 77) 173.9906 0.003229
313. D(Co 32,N 34,C 17,C 40) -9.4543 0.043718
314. D(C 46,N 34,C 17,C 16) 0.8679 0.043718
315. D(C 46,N 34,C 17,C 40) 173.7168 0.043718
316. D(C 46,N 34,Co 32,N 35) 170.9187 0.003229
317. D(C 46,N 34,Co 32,N 77) -9.8399 0.003229
318. D(C 17,N 34,N 33,C 1) -21.9253 0.001500
319. D(C 17,N 34,N 33,C 62) 159.8042 0.001500
320. D(C 17,N 34,Co 32,C 44) 87.2440 0.003229
321. D(C 17,N 34,Co 32,N 35) -5.2508 0.003229
322. D(C 46,N 34,Co 32,C 44) -96.5866 0.003229
323. D(C 46,N 34,N 33,C 62) -25.0974 0.001500
324. D(C 25,N 35,C 9,C 8) 3.7717 0.042855
325. D(C 25,N 35,C 9,C 36) -172.1615 0.042855
326. D(Co 32,N 35,C 9,C 8) -177.7093 0.042855
327. D(Co 32,N 35,C 9,C 36) 6.3575 0.042855
328. D(C 9,N 35,C 25,C 24) -0.8355 0.043724
329. D(C 9,N 35,C 25,C 40) -178.9704 0.043724
330. D(Co 32,N 35,C 25,C 40) 2.5624 0.043724
331. D(C 9,N 35,Co 32,C 44) 99.0182 0.002979
332. D(C 9,N 35,Co 32,N 33) 9.0441 0.002979
333. D(C 9,N 35,Co 32,N 34) -169.6084 0.002979
334. D(Co 32,N 35,C 25,C 24) -179.3027 0.043724
335. D(C 25,N 35,Co 32,N 33) -172.8078 0.002979
336. D(C 25,N 35,Co 32,N 34) 8.5398 0.002979
337. D(C 25,N 35,Co 32,C 44) -82.8336 0.002979
338. D(C 37,C 36,C 1,C 0) -17.6630 0.010074
339. D(C 9,C 36,C 1,C 0) -163.7724 0.010074
340. D(C 9,C 36,C 1,N 33) 9.2897 0.010074
341. D(C 37,C 36,C 1,N 33) 155.3991 0.010074
342. D(C 1,C 36,C 9,C 8) 166.2742 0.010179
343. D(C 37,C 36,C 9,C 8) 19.6338 0.010179
344. D(C 37,C 36,C 9,N 35) -164.6440 0.010179
345. D(C 1,C 36,C 9,N 35) -18.0036 0.010179
346. D(C 10,C 37,C 2,C 3) -6.5580 0.021144
347. D(C 10,C 37,C 2,H 6) 176.7697 0.021144
348. D(C 36,C 37,C 2,C 3) 176.6462 0.021144
349. D(C 36,C 37,C 2,H 6) -0.0261 0.021144
350. D(C 2,C 37,C 10,C 11) -2.2114 0.020865
351. D(C 2,C 37,C 10,H 14) -179.1933 0.020865
352. D(C 36,C 37,C 10,C 11) 174.6658 0.020865
353. D(C 36,C 37,C 10,H 14) -2.3160 0.020865
354. D(C 2,C 37,C 36,C 1) -74.9625 0.005949
355. D(C 2,C 37,C 36,C 9) 70.4385 0.005949
356. D(C 10,C 37,C 36,C 1) 108.4038 0.005949
357. D(C 10,C 37,C 36,C 9) -106.1952 0.005949
358. D(C 11,C 38,C 3,C 2) -3.2302 0.019117
359. D(C 11,C 38,C 3,H 7) -177.1693 0.019117
360. D(C 39,C 38,C 3,C 2) 179.5901 0.019117
361. D(C 39,C 38,C 3,H 7) 5.6509 0.019117
362. D(C 3,C 38,C 11,C 10) -5.5857 0.020497
363. D(C 3,C 38,C 11,H 15) 178.0325 0.020497
364. D(C 39,C 38,C 11,C 10) 171.6417 0.020497
365. D(C 39,C 38,C 11,H 15) -4.7401 0.020497
366. D(O 12,C 39,C 38,C 3) -12.9550 0.006415
367. D(O 4,C 39,C 38,C 11) -67.9045 0.006415
368. D(O 12,C 39,C 38,C 11) 170.0532 0.006415
369. D(O 4,C 39,C 38,C 3) 109.0872 0.006415
370. D(C 25,C 40,C 17,C 16) -165.2551 0.012107
371. D(C 25,C 40,C 17,N 34) 22.4055 0.012107
372. D(C 41,C 40,C 17,C 16) -24.7624 0.012107
373. D(C 41,C 40,C 17,N 34) 162.8982 0.012107
374. D(C 17,C 40,C 25,C 24) 163.4417 0.012599
375. D(C 17,C 40,C 25,N 35) -18.5683 0.012599
376. D(C 41,C 40,C 25,C 24) 23.3182 0.012599
377. D(C 41,C 40,C 25,N 35) -158.6917 0.012599
378. D(C 26,C 41,C 18,C 19) -0.4809 0.021898
379. D(C 26,C 41,C 18,H 22) 179.8861 0.021898
380. D(C 40,C 41,C 18,C 19) 175.3837 0.021898
381. D(C 40,C 41,C 18,H 22) -4.2492 0.021898
382. D(C 18,C 41,C 26,C 27) -2.1001 0.021761
383. D(C 18,C 41,C 26,H 30) 179.1847 0.021761
384. D(C 40,C 41,C 26,C 27) -177.7753 0.021761
385. D(C 40,C 41,C 26,H 30) 3.5095 0.021761
386. D(C 18,C 41,C 40,C 17) 116.5299 0.007108
387. D(C 18,C 41,C 40,C 25) -103.7614 0.007108
388. D(C 26,C 41,C 40,C 17) -67.9632 0.007108
389. D(C 26,C 41,C 40,C 25) 71.7455 0.007108
390. D(C 27,C 42,C 19,C 18) -5.6556 0.019850
391. D(C 27,C 42,C 19,H 23) 178.8397 0.019850
392. D(C 43,C 42,C 19,C 18) 179.6297 0.019850
393. D(C 43,C 42,C 19,H 23) 4.1249 0.019850
394. D(C 19,C 42,C 27,C 26) 3.1707 0.020628
395. D(C 19,C 42,C 27,H 31) -175.3903 0.020628
396. D(C 43,C 42,C 27,C 26) 178.0203 0.020628
397. D(C 43,C 42,C 27,H 31) -0.5407 0.020628
398. D(O 20,C 43,C 42,C 19) -166.0054 0.006439
399. D(O 20,C 43,C 42,C 27) 19.5163 0.006439
400. D(O 28,C 43,C 42,C 19) -39.3152 0.006439
401. D(O 28,C 43,C 42,C 27) 146.2065 0.006439
402. D(O 86,C 44,Co 32,N 33) -54.6373 0.004204
403. D(O 86,C 44,Co 32,N 34) 125.7233 0.004204
404. D(O 86,C 44,Co 32,N 35) -145.3990 0.004204
405. D(O 86,C 44,Co 32,N 77) 34.7128 0.004204
406. D(C 46,C 45,C 16,C 17) 0.6132 0.059127
407. D(C 46,C 45,C 16,H 21) -176.7724 0.059127
408. D(H 50,C 45,C 16,C 17) 178.7778 0.059127
409. D(H 50,C 45,C 16,H 21) 1.3922 0.059127
410. D(C 45,C 46,N 34,C 17) -0.4764 0.044729
411. D(C 45,C 46,N 34,Co 32) -177.3722 0.044729
412. D(C 78,C 46,N 34,C 17) 172.4966 0.044729
413. D(C 78,C 46,N 34,Co 32) -4.3992 0.044729
414. D(N 34,C 46,C 45,C 16) -0.1237 0.015682
415. D(N 34,C 46,C 45,H 50) -178.2051 0.015682
416. D(C 78,C 46,C 45,C 16) -173.6397 0.015682
417. D(C 78,C 46,C 45,H 50) 8.2789 0.015682
418. D(H 52,C 48,C 47,H 51) 1.8415 0.019123
419. D(H 52,C 48,C 47,C 79) 178.1200 0.019123
420. D(C 80,C 48,C 47,H 51) -179.8611 0.019123
421. D(C 80,C 48,C 47,C 79) -3.5827 0.019123
422. D(N 77,C 54,C 53,H 58) -176.0849 0.016613
423. D(N 77,C 54,C 53,C 69) 0.4676 0.016613
424. D(C 78,C 54,C 53,H 58) 6.5820 0.016613
425. D(C 78,C 54,C 53,C 69) -176.8654 0.016613
426. D(H 60,C 56,C 55,H 59) -0.1145 0.020554
427. D(H 60,C 56,C 55,C 79) -177.3461 0.020554
428. D(C 80,C 56,C 55,H 59) -178.7220 0.020554
429. D(C 80,C 56,C 55,C 79) 4.0464 0.020554
430. D(C 62,C 61,C 0,C 1) 1.0724 0.051536
431. D(C 62,C 61,C 0,H 5) 178.8719 0.051536
432. D(H 66,C 61,C 0,C 1) -179.7555 0.051536
433. D(H 66,C 61,C 0,H 5) -1.9560 0.051536
434. D(C 61,C 62,N 33,C 1) -2.0983 0.041711
435. D(C 61,C 62,N 33,Co 32) 177.2016 0.041711
436. D(C 82,C 62,N 33,C 1) 173.3405 0.041711
437. D(C 82,C 62,N 33,Co 32) -7.3596 0.041711
438. D(N 33,C 62,C 61,C 0) 0.5713 0.015070
439. D(N 33,C 62,C 61,H 66) -178.5528 0.015070
440. D(C 82,C 62,C 61,C 0) -175.1971 0.015070
441. D(C 82,C 62,C 61,H 66) 5.6787 0.015070
442. D(H 68,C 64,C 63,H 67) 5.0993 0.019229
443. D(H 68,C 64,C 63,C 83) -178.2049 0.019229
444. D(C 84,C 64,C 63,H 67) -175.2232 0.019229
445. D(C 84,C 64,C 63,C 83) 1.4726 0.019229
446. D(C 70,C 69,C 53,C 54) 0.5186 0.057512
447. D(C 70,C 69,C 53,H 58) 177.1985 0.057512
448. D(H 74,C 69,C 53,C 54) -178.9373 0.057512
449. D(H 74,C 69,C 53,H 58) -2.2575 0.057512
450. D(N 77,C 70,C 69,C 53) -1.3931 0.014935
451. D(N 77,C 70,C 69,H 74) 178.0361 0.014935
452. D(C 82,C 70,C 69,C 53) 174.6810 0.014935
453. D(C 82,C 70,C 69,H 74) -5.8897 0.014935
454. D(H 76,C 72,C 71,H 75) -3.4227 0.020802
455. D(H 76,C 72,C 71,C 83) 176.8876 0.020802
456. D(C 84,C 72,C 71,H 75) 176.8034 0.020802
457. D(C 84,C 72,C 71,C 83) -2.8863 0.020802
458. D(C 54,N 77,Co 32,N 33) -165.7773 0.002977
459. D(C 54,N 77,Co 32,N 34) 12.8809 0.002977
460. D(C 54,N 77,Co 32,C 44) 104.2448 0.002977
461. D(C 70,N 77,Co 32,N 33) 17.2150 0.002977
462. D(C 70,N 77,Co 32,N 34) -164.1269 0.002977
463. D(C 70,N 77,C 54,C 53) -1.3137 0.044843
464. D(C 54,N 77,N 35,C 9) -157.3075 0.001500
465. D(C 54,N 77,N 35,C 25) 21.4116 0.001500
466. D(C 70,N 77,N 35,C 9) 26.2673 0.001500
467. D(C 70,N 77,N 35,C 25) -155.0135 0.001500
468. D(Co 32,N 77,C 54,C 53) -178.8596 0.044843
469. D(C 70,N 77,Co 32,C 44) -72.7629 0.002977
470. D(Co 32,N 77,C 54,C 78) -1.6761 0.044843
471. D(C 70,N 77,C 54,C 78) 175.8698 0.044843
472. D(Co 32,N 77,C 70,C 69) 179.1665 0.044317
473. D(Co 32,N 77,C 70,C 82) 3.3114 0.044317
474. D(C 54,N 77,C 70,C 69) 1.6179 0.044317
475. D(C 54,N 77,C 70,C 82) -174.2371 0.044317
476. D(C 54,C 78,C 46,N 34) 19.8496 0.011178
477. D(C 54,C 78,C 46,C 45) -167.7140 0.011178
478. D(C 79,C 78,C 46,N 34) 170.1016 0.011178
479. D(C 79,C 78,C 46,C 45) -17.4620 0.011178
480. D(C 46,C 78,C 54,C 53) 160.5825 0.011867
481. D(C 46,C 78,C 54,N 77) -16.3789 0.011867
482. D(C 79,C 78,C 54,C 53) 10.7530 0.011867
483. D(C 79,C 78,C 54,N 77) -166.2084 0.011867
484. D(C 55,C 79,C 47,C 48) 1.9415 0.022823
485. D(C 55,C 79,C 78,C 46) 105.7267 0.008291
486. D(C 78,C 79,C 47,C 48) -175.2871 0.022823
487. D(C 78,C 79,C 47,H 51) 0.9989 0.022823
488. D(C 47,C 79,C 55,C 56) -2.1785 0.024223
489. D(C 47,C 79,C 55,H 59) -179.4010 0.024223
490. D(C 78,C 79,C 55,C 56) 175.2015 0.024223
491. D(C 78,C 79,C 55,H 59) -2.0210 0.024223
492. D(C 47,C 79,C 78,C 46) -77.0830 0.008291
493. D(C 55,C 79,C 47,H 51) 178.2275 0.022823
494. D(C 47,C 79,C 78,C 54) 72.9163 0.008291
495. D(C 55,C 79,C 78,C 54) -104.2740 0.008291
496. D(C 56,C 80,C 48,C 47) 5.0230 0.022423
497. D(C 56,C 80,C 48,H 52) -176.6837 0.022423
498. D(C 81,C 80,C 48,C 47) -178.1850 0.022423
499. D(C 81,C 80,C 48,H 52) 0.1083 0.022423
500. D(C 48,C 80,C 56,C 55) -5.2645 0.019786
501. D(C 48,C 80,C 56,H 60) 176.1570 0.019786
502. D(C 81,C 80,C 56,C 55) 177.9926 0.019786
503. D(C 81,C 80,C 56,H 60) -0.5859 0.019786
504. D(O 49,C 81,C 80,C 48) -163.8516 0.006833
505. D(O 49,C 81,C 80,C 56) 12.7001 0.006833
506. D(O 57,C 81,C 80,C 48) -44.0663 0.006833
507. D(O 57,C 81,C 80,C 56) 132.4853 0.006833
508. D(C 70,C 82,C 62,N 33) 32.3230 0.010454
509. D(C 70,C 82,C 62,C 61) -152.6592 0.010454
510. D(C 83,C 82,C 62,N 33) 169.5941 0.010454
511. D(C 83,C 82,C 62,C 61) -15.3882 0.010454
512. D(C 62,C 82,C 70,C 69) 154.6454 0.010734
513. D(C 62,C 82,C 70,N 77) -29.9264 0.010734
514. D(C 83,C 82,C 70,C 69) 18.2446 0.010734
515. D(C 83,C 82,C 70,N 77) -166.3273 0.010734
516. D(C 71,C 83,C 63,C 64) 1.3597 0.021124
517. D(C 71,C 83,C 63,H 67) 178.0834 0.021124
518. D(C 82,C 83,C 63,C 64) -178.8123 0.021124
519. D(C 82,C 83,C 63,H 67) -2.0886 0.021124
520. D(C 63,C 83,C 71,C 72) -0.6822 0.022984
521. D(C 63,C 83,C 71,H 75) 179.6290 0.022984
522. D(C 82,C 83,C 71,C 72) 179.4905 0.022984
523. D(C 82,C 83,C 71,H 75) -0.1983 0.022984
524. D(C 63,C 83,C 82,C 62) 94.8005 0.006452
525. D(C 63,C 83,C 82,C 70) -129.9760 0.006452
526. D(C 71,C 83,C 82,C 62) -85.3825 0.006452
527. D(C 71,C 83,C 82,C 70) 49.8410 0.006452
528. D(C 72,C 84,C 64,C 63) -4.7864 0.021063
529. D(C 72,C 84,C 64,H 68) 174.8927 0.021063
530. D(C 85,C 84,C 64,C 63) -176.5307 0.021063
531. D(C 85,C 84,C 64,H 68) 3.1484 0.021063
532. D(C 64,C 84,C 72,C 71) 5.4849 0.021478
533. D(C 64,C 84,C 72,H 76) -174.2862 0.021478
534. D(C 85,C 84,C 72,C 71) 177.1871 0.021478
535. D(C 85,C 84,C 72,H 76) -2.5841 0.021478
536. D(O 65,C 85,C 84,C 64) -159.6708 0.007570
537. D(O 65,C 85,C 84,C 72) 29.0807 0.007570
538. D(O 73,C 85,C 84,C 64) 82.4385 0.007570
539. D(O 73,C 85,C 84,C 72) -88.8101 0.007570
-----------------------------------------------------------------
Number of atoms .... 87
Number of degrees of freedom .... 539
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 61.605809 37.528925 67.632915
C 60.209638 37.095752 67.556895
C 61.504417 34.178958 66.172228
C 62.581102 33.235853 66.024005
O 65.374986 31.901806 67.680532
H 62.477484 36.928391 67.859471
H 61.111221 34.685834 65.299035
H 62.971230 33.065352 65.028702
C 58.100000 33.868815 66.988606
C 58.434830 35.271146 67.199799
C 61.495965 33.763482 68.545286
C 62.423659 32.709791 68.372489
O 64.549384 31.113878 65.606988
H 58.752790 33.013290 67.071544
H 61.133485 33.961630 69.545197
H 62.695512 32.133032 69.249521
C 53.204212 37.406822 66.910304
C 54.607293 37.025101 66.854228
C 53.323194 33.818813 65.629268
C 52.393174 32.738259 65.806656
O 50.317316 31.273683 68.713436
H 52.330999 36.792464 66.740586
H 53.605814 34.096065 64.620915
H 52.002278 32.239847 64.926544
C 56.809808 33.851139 66.786636
C 56.395090 35.254230 66.769743
C 53.466793 34.107549 68.010010
C 52.509126 33.078450 68.201990
O 49.863452 31.150828 66.350358
H 56.186983 32.967957 66.684495
H 53.873049 34.601353 68.884746
H 52.254921 32.815022 69.221095
Co 57.404131 38.095399 67.126824
N 59.414730 38.111724 67.258915
N 55.402225 38.061809 67.041606
N 57.401118 36.073723 67.010885
C 59.838706 35.622033 67.673632
C 60.985274 34.518418 67.451683
C 63.052626 32.440215 67.121448
C 64.236057 31.380374 66.988585
C 54.983555 35.628940 66.464089
C 53.886115 34.525345 66.721346
C 51.915485 32.384973 67.107608
C 50.877948 31.202277 67.361025
C 57.531608 38.292002 65.192968
C 53.184288 38.676282 67.153750
C 54.587399 39.078674 67.232838
C 53.403004 42.162826 66.379589
C 52.435292 43.222587 66.388796
O 50.572065 45.280696 68.913897
H 52.292681 39.289155 67.241302
H 53.852287 41.861026 65.440351
H 52.151115 43.680280 65.446480
C 56.742221 42.321982 67.408682
C 56.379738 40.914273 67.440944
C 53.257865 42.005403 68.774152
C 52.300138 43.061325 68.785663
O 51.151857 45.878197 66.706717
H 56.124771 43.187499 67.613735
H 53.574297 41.571520 69.714931
H 51.921507 43.390009 69.744867
C 61.611910 38.800693 67.321108
C 60.209565 39.157000 67.077663
C 61.834690 41.960867 65.643856
C 62.873796 42.941546 65.770578
O 64.512721 44.927482 68.496150
H 62.497372 39.427391 67.278865
H 61.743285 41.400249 64.723046
H 63.501243 43.168086 64.915818
C 58.011698 42.335021 67.147557
C 58.421769 40.931909 67.007787
C 61.151965 42.384803 67.906326
C 62.171872 43.370090 68.036120
O 63.591178 45.974274 66.613835
H 58.619184 43.228172 67.066142
H 60.508391 42.192055 68.751871
H 62.231022 43.932246 68.960003
N 57.404958 40.119439 67.215922
C 54.958253 40.481044 67.649073
C 53.840017 41.556924 67.577642
C 51.816278 43.663385 67.581465
C 50.718774 44.805313 67.571472
C 59.821771 40.539392 66.582319
C 60.956878 41.649089 66.718258
C 63.098833 43.632716 66.993206
C 64.180950 44.760846 67.109177
O 57.672909 38.503192 64.091683
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 116.418108 70.919391 127.807688
1 C 6.0000 0 12.011 113.779726 70.100812 127.664030
2 C 6.0000 0 12.011 116.226504 64.588871 125.047388
3 C 6.0000 0 12.011 118.261145 62.806660 124.767288
4 O 8.0000 0 15.999 123.540819 60.285677 127.897671
5 H 1.0000 0 1.008 118.065335 69.784546 128.235815
6 H 1.0000 0 1.008 115.483472 65.546727 123.397293
7 H 1.0000 0 1.008 118.998379 62.484460 122.886439
8 C 6.0000 0 12.011 109.793088 64.002784 126.590119
9 C 6.0000 0 12.011 110.425825 66.652806 126.989217
10 C 6.0000 0 12.011 116.210532 63.803734 129.531818
11 C 6.0000 0 12.011 117.963620 61.812547 129.205279
12 O 8.0000 0 15.999 121.980657 58.796708 123.979241
13 H 1.0000 0 1.008 111.026683 62.386077 126.746849
14 H 1.0000 0 1.008 115.525544 64.178179 131.421376
15 H 1.0000 0 1.008 118.477348 60.722630 130.862630
16 C 6.0000 0 12.011 100.541390 70.688649 126.442151
17 C 6.0000 0 12.011 103.192828 69.967300 126.336182
18 C 6.0000 0 12.011 100.766233 63.908294 124.021343
19 C 6.0000 0 12.011 99.008750 61.866344 124.356558
20 O 8.0000 0 15.999 95.085947 59.098696 129.849575
21 H 1.0000 0 1.008 98.891256 69.527681 126.121430
22 H 1.0000 0 1.008 101.300308 64.432225 122.115831
23 H 1.0000 0 1.008 98.270064 60.924482 122.693387
24 C 6.0000 0 12.011 107.354978 63.969382 126.208451
25 C 6.0000 0 12.011 106.571275 66.620839 126.176529
26 C 6.0000 0 12.011 101.037597 64.453928 128.520293
27 C 6.0000 0 12.011 99.227867 62.509212 128.883083
28 O 8.0000 0 15.999 94.228268 58.866534 125.384005
29 H 1.0000 0 1.008 106.178010 62.300409 126.015434
30 H 1.0000 0 1.008 101.805308 65.387082 130.173305
31 H 1.0000 0 1.008 98.747489 62.011404 130.808913
32 Co 27.0000 0 58.930 108.478086 71.989871 126.851314
33 N 7.0000 0 14.007 112.277569 72.020720 127.100930
34 N 7.0000 0 14.007 104.695033 71.926396 126.690276
35 N 7.0000 0 14.007 108.472393 68.169457 126.632221
36 C 6.0000 0 12.011 113.078767 67.315886 127.884631
37 C 6.0000 0 12.011 115.245465 65.230357 127.465209
38 C 6.0000 0 12.011 119.152194 61.303122 126.841154
39 C 6.0000 0 12.011 121.388556 59.300314 126.590080
40 C 6.0000 0 12.011 103.903861 67.328939 125.598926
41 C 6.0000 0 12.011 101.830000 65.243448 126.085071
42 C 6.0000 0 12.011 98.106050 61.198730 126.815001
43 C 6.0000 0 12.011 96.145388 58.963758 127.293889
44 C 6.0000 0 12.011 108.718983 72.361397 123.196855
45 C 6.0000 0 12.011 100.503740 73.087581 126.902196
46 C 6.0000 0 12.011 103.155235 73.847991 127.051650
47 C 6.0000 0 12.011 100.917051 79.676194 125.439243
48 C 6.0000 0 12.011 99.088342 81.678853 125.456642
49 O 8.0000 0 15.999 95.567353 85.568115 130.228393
50 H 1.0000 0 1.008 98.818846 74.245744 127.067645
51 H 1.0000 0 1.008 101.766075 79.105874 123.664342
52 H 1.0000 0 1.008 98.551325 82.543767 123.675925
53 C 6.0000 0 12.011 107.227259 79.976955 127.383948
54 C 6.0000 0 12.011 106.542265 77.316771 127.444915
55 C 6.0000 0 12.011 100.642780 79.378708 129.964312
56 C 6.0000 0 12.011 98.832938 81.374111 129.986065
57 O 8.0000 0 15.999 96.663001 86.697227 126.057427
58 H 1.0000 0 1.008 106.060447 81.612545 127.771443
59 H 1.0000 0 1.008 101.240749 78.558787 131.742127
60 H 1.0000 0 1.008 98.117429 81.995233 131.798698
61 C 6.0000 0 12.011 116.429637 73.322684 127.218458
62 C 6.0000 0 12.011 113.779589 73.996006 126.758414
63 C 6.0000 0 12.011 116.850629 79.294548 124.048911
64 C 6.0000 0 12.011 118.814255 81.147763 124.288381
65 O 8.0000 0 15.999 121.911374 84.900637 129.438965
66 H 1.0000 0 1.008 118.102918 74.506971 127.138629
67 H 1.0000 0 1.008 116.677898 78.235132 122.308831
68 H 1.0000 0 1.008 119.999959 81.575860 122.673119
69 C 6.0000 0 12.011 109.626221 80.001596 126.890494
70 C 6.0000 0 12.011 110.401144 77.350098 126.626366
71 C 6.0000 0 12.011 115.560467 80.095670 128.324360
72 C 6.0000 0 12.011 117.487811 81.957593 128.569635
73 O 8.0000 0 15.999 120.169911 86.878788 125.881904
74 H 1.0000 0 1.008 110.774204 81.689406 126.736642
75 H 1.0000 0 1.008 114.344288 79.731429 129.922207
76 H 1.0000 0 1.008 117.599588 83.019913 130.315520
77 N 7.0000 0 14.007 108.479650 75.814752 127.019685
78 C 6.0000 0 12.011 103.856048 76.498086 127.838221
79 C 6.0000 0 12.011 101.742888 78.531205 127.703237
80 C 6.0000 0 12.011 97.918574 82.511840 127.710461
81 C 6.0000 0 12.011 95.844592 84.669771 127.691577
82 C 6.0000 0 12.011 113.046763 76.608349 125.822348
83 C 6.0000 0 12.011 115.191805 78.705372 126.079235
84 C 6.0000 0 12.011 119.239513 82.453884 126.598812
85 C 6.0000 0 12.011 121.284419 84.585741 126.817966
86 O 8.0000 0 15.999 108.986004 72.760488 121.115728
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.463807150328 0.00000000 0.00000000
C 2 1 0 3.478721287204 85.05268527 0.00000000
C 3 2 1 1.438981609048 150.34452048 26.93722825
O 4 3 2 3.511345487885 142.72634372 27.98890151
H 1 2 3 1.082490625767 127.93321522 323.12280642
H 3 2 1 1.083508741058 78.08075502 256.24601325
H 4 3 2 1.082542385127 117.87708838 238.91411423
C 3 2 1 3.514687466243 67.72993547 169.07989400
C 9 3 2 1.457138991332 74.10493890 7.26481851
C 3 2 1 2.409169540044 75.59470950 88.91680879
C 11 3 2 1.414475104299 90.33432783 198.44474113
O 5 4 3 2.366861657346 55.64163076 173.28265299
H 9 3 2 1.079322053752 60.13106313 213.34092243
H 11 3 2 1.081885129856 151.63834803 21.78888252
H 12 11 3 1.084316235424 117.50724564 183.91481376
C 10 9 3 5.657350146779 98.24684143 159.17877011
C 17 10 9 1.455168495894 8.67745833 225.12378764
C 18 17 10 3.664659739503 84.52080822 56.16601573
C 19 18 17 1.436662753868 147.52281103 311.06293954
O 20 19 18 3.860509727390 136.58503909 338.83292321
H 17 10 9 1.081082911887 122.70273088 0.00000000
H 19 18 17 1.083291256827 89.75964785 102.76166257
H 20 19 18 1.084348054925 118.61061866 147.10235232
C 9 3 2 1.306039802861 157.24494448 98.78627791
C 25 9 3 1.463201037166 105.59327166 279.37383962
C 19 18 17 2.402482158243 62.78478344 273.60974658
C 27 19 18 1.418812444784 90.37643713 158.76272003
O 21 20 19 2.409403079241 51.84139132 154.55582114
H 25 9 3 1.085520102460 126.32485905 101.00294664
H 27 19 18 1.083535413215 151.30338410 339.05362297
H 28 27 19 1.082862420948 117.53217988 178.21126483
Co 18 17 22 3.007249745285 143.12350391 178.28748896
N 2 1 3 1.323980146789 110.93050915 216.65510962
N 18 17 22 1.319777819585 111.66600472 176.28315282
N 26 25 9 1.319760837720 112.16203747 357.39831064
C 10 9 3 1.522678344245 118.60633986 327.23143861
C 3 2 1 1.421882564317 46.03361012 103.79661275
C 12 11 3 1.425963913599 122.49955849 7.45112472
C 5 4 3 1.431027439453 43.70231993 129.89898694
C 26 25 9 1.492094821554 120.75362136 175.66660183
C 19 18 17 1.417286855216 33.60301632 254.95507972
C 28 27 19 1.425128176002 122.01926827 359.61041677
C 29 21 20 1.432933379219 34.21351563 32.18760168
C 33 18 17 1.947918254655 90.38965945 263.35515421
C 17 10 9 1.292757867783 112.04662607 175.90748604
C 35 18 17 1.316967698953 104.74428996 0.86857875
C 47 35 18 3.412143091168 151.19931674 238.63214969
C 48 47 35 1.435145659990 154.14490321 161.88272762
O 49 48 47 3.752807959366 138.07907829 54.35138772
H 46 17 10 1.085468756765 125.61241304 185.61189166
H 48 47 35 1.084023016937 79.69757524 21.67714117
H 49 48 47 1.085448109135 118.83804667 228.11663888
C 48 47 35 3.497771886647 68.66538221 295.61990579
C 54 48 47 1.453986539352 74.00953360 2.79308160
C 48 47 35 2.404117200999 73.30360904 213.86229493
C 56 48 47 1.425603199844 90.00569897 199.89357423
O 50 49 48 2.358984678274 52.21667910 153.16879720
H 54 48 47 1.082779356910 63.10554267 211.47374788
H 56 48 47 1.083258589592 150.88117096 22.82398075
H 57 56 48 1.082343506703 117.84618143 181.51659870
C 1 2 3 1.309453419308 106.22996834 140.85959037
C 34 2 1 1.325570410158 106.01483891 2.77897506
C 63 34 2 3.543788434814 162.58608946 123.72373454
C 64 63 34 1.434409640114 146.86573227 186.93762932
O 65 64 63 3.749500866243 137.98570388 324.20820613
H 62 1 2 1.085623329839 125.01056738 180.24484402
H 64 63 34 1.081915112874 84.00894015 324.82249304
H 65 64 63 1.084262384912 119.49892999 135.15404401
C 54 48 47 1.296112271748 151.18985189 94.89896277
C 70 54 48 1.468471143720 106.44419607 276.56757358
C 64 63 34 2.400959126022 68.16356069 134.51943386
C 72 64 63 1.424025038278 90.25201569 154.90783594
O 66 65 64 2.342675124506 58.71161438 234.09767608
H 70 54 48 1.083229188238 124.93981964 97.11169942
H 72 64 63 1.079946463096 151.13163773 334.81098620
H 73 72 64 1.083086525893 118.42329517 176.52404504
N 55 54 48 1.316654396296 112.74065788 150.56621552
C 55 54 48 1.500558635551 121.24628012 333.23291845
C 56 48 47 1.404161493449 31.47749468 21.75160865
C 49 48 47 1.414193204681 122.05457472 46.41401658
C 50 49 48 1.431648615830 30.24214436 196.58837739
C 71 70 54 1.514959246441 122.16269601 174.68109893
C 72 64 63 1.410971555441 32.19880020 335.48355121
C 73 72 64 1.419823885967 121.91270965 356.75016863
C 66 65 64 1.435804078854 30.15545475 202.62627892
O 45 33 18 1.130219495957 173.91446691 145.82679652
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.766194626996 0.00000000 0.00000000
C 2 1 0 6.573830529057 85.05268527 0.00000000
C 3 2 1 2.719281152851 150.34452048 26.93722825
O 4 3 2 6.635481333682 142.72634372 27.98890151
H 1 2 3 2.045610825237 127.93321522 323.12280642
H 3 2 1 2.047534784309 78.08075502 256.24601325
H 4 3 2 2.045708636252 117.87708838 238.91411423
C 3 2 1 6.641796757526 67.72993547 169.07989400
C 9 3 2 2.753593632676 74.10493890 7.26481851
C 3 2 1 4.552670640868 75.59470950 88.91680879
C 11 3 2 2.672970570375 90.33432783 198.44474113
O 5 4 3 4.472720329264 55.64163076 173.28265299
H 9 3 2 2.039623091892 60.13106313 213.34092243
H 11 3 2 2.044466603790 151.63834803 21.78888252
H 12 11 3 2.049060727517 117.50724564 183.91481376
C 10 9 3 10.690842421111 98.24684143 159.17877011
C 17 10 9 2.749869935949 8.67745833 225.12378764
C 18 17 10 6.925203281668 84.52080822 56.16601573
C 19 18 17 2.714899151616 147.52281103 311.06293954
O 20 19 18 7.295306122105 136.58503909 338.83292321
H 17 10 9 2.042950631528 122.70273088 0.00000000
H 19 18 17 2.047123798674 89.75964785 102.76166257
H 20 19 18 2.049120857658 118.61061866 147.10235232
C 9 3 2 2.468057547409 157.24494448 98.78627791
C 25 9 3 2.765049239114 105.59327166 279.37383962
C 19 18 17 4.540033320711 62.78478344 273.60974658
C 27 19 18 2.681166956040 90.37643713 158.76272003
O 21 20 19 4.553111965991 51.84139132 154.55582114
H 25 9 3 2.051335706515 126.32485905 101.00294664
H 27 19 18 2.047585187381 151.30338410 339.05362297
H 28 27 19 2.046313416306 117.53217988 178.21126483
Co 18 17 22 5.682878434893 143.12350391 178.28748896
N 2 1 3 2.501959884179 110.93050915 216.65510962
N 18 17 22 2.494018636639 111.66600472 176.28315282
N 26 25 9 2.493986545564 112.16203747 357.39831064
C 10 9 3 2.877445060676 118.60633986 327.23143861
C 3 2 1 2.686968641158 46.03361012 103.79661275
C 12 11 3 2.694681273557 122.49955849 7.45112472
C 5 4 3 2.704249950693 43.70231993 129.89898694
C 26 25 9 2.819650578579 120.75362136 175.66660183
C 19 18 17 2.678284009565 33.60301632 254.95507972
C 28 27 19 2.693101958378 122.01926827 359.61041677
C 29 21 20 2.707851654877 34.21351563 32.18760168
C 33 18 17 3.681032032564 90.38965945 263.35515421
C 17 10 9 2.442958327583 112.04662607 175.90748604
C 35 18 17 2.488708278242 104.74428996 0.86857875
C 47 35 18 6.448015972059 151.19931674 238.63214969
C 48 47 35 2.712032259667 154.14490321 161.88272762
O 49 48 47 7.091779276402 138.07907829 54.35138772
H 46 17 10 2.051238677215 125.61241304 185.61189166
H 48 47 35 2.048506624878 79.69757524 21.67714117
H 49 48 47 2.051199658848 118.83804667 228.11663888
C 48 47 35 6.609830944693 68.66538221 295.61990579
C 54 48 47 2.747636361783 74.00953360 2.79308160
C 48 47 35 4.543123103737 73.30360904 213.86229493
C 56 48 47 2.693999623347 90.00569897 199.89357423
O 50 49 48 4.457834996054 52.21667910 153.16879720
H 54 48 47 2.046156448023 63.10554267 211.47374788
H 56 48 47 2.047062066546 150.88117096 22.82398075
H 57 56 48 2.045332810497 117.84618143 181.51659870
C 1 2 3 2.474508347619 106.22996834 140.85959037
C 34 2 1 2.504965046428 106.01483891 2.77897506
C 63 34 2 6.696789618356 162.58608946 123.72373454
C 64 63 34 2.710641383672 146.86573227 186.93762932
O 65 64 63 7.085529776099 137.98570388 324.20820613
H 62 1 2 2.051530777991 125.01056738 180.24484402
H 64 63 34 2.044523263482 84.00894015 324.82249304
H 65 64 63 2.048958964796 119.49892999 135.15404401
C 54 48 47 2.449297232419 151.18985189 94.89896277
C 70 54 48 2.775008297197 106.44419607 276.56757358
C 64 63 34 4.537155206920 68.16356069 134.51943386
C 72 64 63 2.691017330192 90.25201569 154.90783594
O 66 65 64 4.427014406066 58.71161438 234.09767608
H 70 54 48 2.047006506039 124.93981964 97.11169942
H 72 64 63 2.040803054549 151.13163773 334.81098620
H 73 72 64 2.046736913278 118.42329517 176.52404504
N 55 54 48 2.488116222023 112.74065788 150.56621552
C 55 54 48 2.835644869083 121.24628012 333.23291845
C 56 48 47 2.653480670416 31.47749468 21.75160865
C 49 48 47 2.672437857300 122.05457472 46.41401658
C 50 49 48 2.705423803927 30.24214436 196.58837739
C 71 70 54 2.862858079825 122.16269601 174.68109893
C 72 64 63 2.666349822537 32.19880020 335.48355121
C 73 72 64 2.683078302877 121.91270965 356.75016863
C 66 65 64 2.713276491001 30.15545475 202.62627892
O 45 33 18 2.135805318578 173.91446691 145.82679652
---------------------
BASIS SET INFORMATION
---------------------
There are 5 groups of distinct atoms
Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1}
Group 4 Type Co : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1}
Group 5 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4O basis set group => 2
Atom 5H basis set group => 3
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10C basis set group => 1
Atom 11C basis set group => 1
Atom 12O basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16C basis set group => 1
Atom 17C basis set group => 1
Atom 18C basis set group => 1
Atom 19C basis set group => 1
Atom 20O basis set group => 2
Atom 21H basis set group => 3
Atom 22H basis set group => 3
Atom 23H basis set group => 3
Atom 24C basis set group => 1
Atom 25C basis set group => 1
Atom 26C basis set group => 1
Atom 27C basis set group => 1
Atom 28O basis set group => 2
Atom 29H basis set group => 3
Atom 30H basis set group => 3
Atom 31H basis set group => 3
Atom 32Co basis set group => 4
Atom 33N basis set group => 5
Atom 34N basis set group => 5
Atom 35N basis set group => 5
Atom 36C basis set group => 1
Atom 37C basis set group => 1
Atom 38C basis set group => 1
Atom 39C basis set group => 1
Atom 40C basis set group => 1
Atom 41C basis set group => 1
Atom 42C basis set group => 1
Atom 43C basis set group => 1
Atom 44C basis set group => 1
Atom 45C basis set group => 1
Atom 46C basis set group => 1
Atom 47C basis set group => 1
Atom 48C basis set group => 1
Atom 49O basis set group => 2
Atom 50H basis set group => 3
Atom 51H basis set group => 3
Atom 52H basis set group => 3
Atom 53C basis set group => 1
Atom 54C basis set group => 1
Atom 55C basis set group => 1
Atom 56C basis set group => 1
Atom 57O basis set group => 2
Atom 58H basis set group => 3
Atom 59H basis set group => 3
Atom 60H basis set group => 3
Atom 61C basis set group => 1
Atom 62C basis set group => 1
Atom 63C basis set group => 1
Atom 64C basis set group => 1
Atom 65O basis set group => 2
Atom 66H basis set group => 3
Atom 67H basis set group => 3
Atom 68H basis set group => 3
Atom 69C basis set group => 1
Atom 70C basis set group => 1
Atom 71C basis set group => 1
Atom 72C basis set group => 1
Atom 73O basis set group => 2
Atom 74H basis set group => 3
Atom 75H basis set group => 3
Atom 76H basis set group => 3
Atom 77N basis set group => 5
Atom 78C basis set group => 1
Atom 79C basis set group => 1
Atom 80C basis set group => 1
Atom 81C basis set group => 1
Atom 82C basis set group => 1
Atom 83C basis set group => 1
Atom 84C basis set group => 1
Atom 85C basis set group => 1
Atom 86O basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 1420
# of primitive gaussian functions ... 3136
# of contracted shells ... 793
# of contracted basis functions ... 2111
Highest angular momentum ... 3
Maximum contraction depth ... 8
Integral package used ... LIBINT
Integral threshhold Thresh ... 2.500e-011
Primitive cut-off TCut ... 2.500e-012
------------------------------ INTEGRAL EVALUATION ----------------------------
* One electron integrals
Pre-screening matrix ... done
Shell pair data ... done ( 0.046 sec)
Timings:
Total evaluation time ... 0.029 sec ( 0.000 min)
One electron matrix time ... 3.473 sec ( 0.058 min) =11975.9%
Schwartz matrix evaluation time ... 4.309 sec ( 0.072 min) =14858.6%
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... B88
X-Alpha parameter XAlpha .... 0.666667
Becke's b parameter XBeta .... 0.004200
Correlation Functional Correlation .... P86
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
Hybrid DFT is turned on
Fraction HF Exchange ScalHFX .... 0.200000
Scaling of DF-GGA-X ScalDFX .... 0.720000
Scaling of DF-GGA-C ScalDFC .... 0.810000
Scaling of DF-LDA-C ScalLDAC .... 1.000000
Perturbative correction .... 0.000000
NL short-range parameter .... 5.300000
General Settings:
Integral files IntName .... a1
Hartree-Fock type HFTyp .... UHF
Total Charge Charge .... 0
Multiplicity Mult .... 2
Number of Electrons NEL .... 445
Basis Dimension Dim .... 2111
Nuclear Repulsion ENuc .... 8937.8504301131 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 500
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-011 Eh
Primitive CutOff TCut .... 2.500e-012 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-008 Eh
1-El. energy change .... 1.000e-005 Eh
DIIS Error TolErr .... 5.000e-007
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.276e-006
Time for diagonalization ... 1.354 sec
Threshold for overlap eigenvalues ... 1.000e-008
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 1.422 sec
Total time needed ... 2.793 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-011
Integration weight cutoff WCut ... 1.0000e-014
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 125364 ( 0.0 sec)
# of grid points (after weights+screening) ... 109821 ( 0.6 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.1 sec
Reduced shell lists constructed in 0.8 sec
Total number of grid points ... 109821
Total number of batches ... 1754
Average number of points per batch ... 62
Average number of grid points per atom ... 1262
Average number of shells per batch ... 181.48 (22.89%)
Average number of basis functions per batch ... 453.77 (21.50%)
Average number of large shells per batch ... 106.65 (58.77%)
Average number of large basis fcns per batch ... 270.85 (59.69%)
Maximum spatial batch extension ... 18.53, 18.66, 23.01 au
Average spatial batch extension ... 0.33, 0.32, 0.35 au
Time for grid setup = 1.463 sec
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Setting up the integral package ... done
Initializing the effective Hamiltonian ... done
Starting the Coulomb interaction ... done ( 2.9 sec)
Reading the grid ... done
Mapping shells ... done
Starting the XC term evaluation ... done ( 1.3 sec)
promolecular density results
# of electrons = 444.980037661
EX = -416.295033002
EC = -16.798621347
EX+EC = -433.093654349
Transforming the Hamiltonian ... done ( 0.7 sec)
Diagonalizing the Hamiltonian ... done ( 1.3 sec)
Back transforming the eigenvectors ... done ( 0.4 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 8.7 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -4157.0391685814 0.000000000000 1.48242479 0.00159344 0.4957509 0.7000
1 -4154.9767229982 2.062445583179 0.50503662 0.00102698 0.4095313 0.7000
2 -4148.7146420308 6.262080967408 5.82007482 0.02094787 0.4744312 0.7000
3 -4121.9653751345 26.74926689626354.08852212 0.09276025 0.5073265 0.7000
4 -4058.8958274684 63.06954766610122.68943152 0.05912495 0.4896006 0.7000
5 -3998.5588501062 60.33697736225816.02775660 0.02897350 0.5928043 0.7000
6 -4023.4521510193 -24.89330091308913.82715737 0.02982310 0.3888066 0.7000
7 -4001.8263514947 21.62579952458140.70541304 0.05854757 0.4766173 0.7000
8 -3994.4229326803 7.40341881442618.80069716 0.03989011 0.3607361 0.7000
9 -3972.9712781632 21.45165451705716.45547061 0.03719885 0.5720097 0.7000
10 -3993.0827282625 -20.11145009933814.35764208 0.02756628 0.3642190 0.7000
11 -3975.3283812305 17.75434703206846.05821279 0.06646913 0.4629847 0.7000
***Turning on DIIS***
12 -3982.2167361575 -6.88835492705421.75233266 0.03757159 0.3490427 0.7000
13 -3973.2489179473 8.96781821020615.23084543 0.02717364 0.4481250 0.7000
14 -3936.4570188538 36.79189909350210.65965009 0.01958000 0.9684456 0.7000
15 -3918.1080377875 18.348981066293 7.46081330 0.01388126 1.4508540 0.7000
16 -3907.8205852643 10.287452523221 5.22216739 0.00995984 1.8548418 0.7000
17 -3904.0347836666 3.78580159768472.14726144 0.07028667 2.1704779 0.7000
18 -4030.9317831687-126.89699950209792.58916141 0.16509046 0.4735353 0.7000
19 -3887.7569792945 143.17480387425229.61565434 0.05504656 0.7180032 0.7000
*** Restarting incremental Fock matrix formation ***
*** Resetting DIIS ***
20 -3971.8392302671 -84.08225097265220.87461176 0.04041365 0.5654998 0.7000
21 -4032.8407118614 -61.00148159425530.65358519 0.05283811 0.5340792 0.7000
22 -4018.1279155775 14.71279628383410.72650639 0.02612602 0.4025493 0.7000
23 -4058.8999750514 -40.772059473907 7.62307929 0.01902334 0.4453617 0.7000
24 -4095.5404855769 -36.640510525457 5.35919853 0.01338361 0.4235211 0.7000
25 -4117.4386863080 -21.898200731063 8.46192677 0.01076969 0.3728301 0.7000
26 -4117.5475425012 -0.108856193204 4.20694045 0.00727898 0.3292020 0.7000
27 -4128.5912452990 -11.043702797789 3.00507160 0.00518242 0.3287344 0.7000
28 -4138.9561956854 -10.364950386421 2.11094068 0.00371426 0.2343559 0.7000
29 -4145.5180066169 -6.561810931480 1.46065466 0.00262254 0.2151062 0.7000
30 -4149.8494669529 -4.331460336038 1.04011397 0.00185296 0.1616081 0.7000
31 -4149.8156754718 0.033791481116 0.73044240 0.00133536 0.3446886 0.7000
32 -4150.2026092928 -0.386933821068 0.51914946 0.00095757 0.4388873 0.7000
33 -4153.7161528991 -3.513543606226 0.34896271 0.00069757 0.2055400 0.7000
34 -4155.2875985296 -1.571445630490 0.22003485 0.00050654 0.1936408 0.7000
35 -4156.9085022246 -1.620903695031 0.17879399 0.00040707 0.1719797 0.7000
36 -4157.6352550697 -0.726752845130 0.10811162 0.00029119 0.1495259 0.7000
37 -4158.0902028029 -0.454947733168 0.06871307 0.00020779 0.1524256 0.7000
38 -4158.3192038610 -0.229001058106 0.04705453 0.00017066 0.2097405 0.7000
39 -4158.5551973204 -0.235993459445 0.04245304 0.00015180 0.1439891 0.7000
*** Restarting incremental Fock matrix formation ***
*** Resetting DIIS ***
40 -4158.8969662505 -0.341768930104 0.06128587 0.00026935 0.1212250 0.7000
41 -4158.6975191625 0.199447088038 0.03086939 0.00014694 0.1745198 0.7000
42 -4159.0102624913 -0.312743328772 0.03619808 0.00010531 0.1135139 0.7000
43 -4159.2135974738 -0.203334982472 0.10844137 0.00028854 0.0826505 0.0000
44 -4159.7039210900 -0.490323616227 0.02183483 0.00009633 0.0501306 0.0000
45 -4159.7902115053 -0.086290415304 0.05071257 0.00016343 0.0337315 0.0000
46 -4159.8498721871 -0.059660681802 0.02618097 0.00008601 0.0416116 0.0000
47 -4159.8650759173 -0.015203730223 0.04205663 0.00008507 0.0364782 0.0000
48 -4159.8666455365 -0.001569619145 0.01999749 0.00005184 0.0305122 0.0000
49 -4159.8609609132 0.005684623263 0.01432125 0.00003569 0.0410928 0.0000
50 -4159.8547809103 0.006180002903 0.00719750 0.00003286 0.0473252 0.0000
51 -4159.8497470182 0.005033892090 0.02455907 0.00008125 0.0506756 0.0000
52 -4159.8745140265 -0.024767008306 0.01198686 0.00004743 0.0620312 0.0000
53 -4159.8851905020 -0.010676475473 0.01000214 0.00003384 0.0317448 0.0000
54 -4159.8854882129 -0.000297710894 0.00584866 0.00002048 0.0454754 0.0000
55 -4159.8897392520 -0.004251039163 0.00583159 0.00002054 0.0152891 0.0000
56 -4159.8916528750 -0.001913622962 0.00606779 0.00001887 0.0181442 0.0000
57 -4159.8937338526 -0.002080977574 0.00362288 0.00001367 0.0127017 0.0000
ORCA finished by error termination in SCF
Calling Command: mpiexec -np 10 d:\orca\orca_scf_mpi.exe a1.gbw b
[file orca_tools/qcmsg.cpp, line 432]:
.... aborting the run
这是out文件。不好意思啊，刚接触ORCA。很多都不懂，看手册也有点懵，麻烦帮忙看一下:) |
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发表于 Post on 2020-5-11 12:51:05
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发表于 Post on 2020-5-11 13:27:48
