计算化学公社

标题: ORCA计算EPR时OUT文件报错中止 [打印本页]

作者
Author: 闲尾Z 时间: 2020-5-11 12:51
标题: ORCA计算EPR时OUT文件报错中止
out文件最后报错内容为：
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

输入文件中的%geom Constraints是限制中心原子与相连的原子之间的键长，完整的输入文件内容为：

#52
! B3P86 def2-tzvp opt
%pal nprocs 10
end

%geom Constraints
{ B 32 33 2.015 C }
{ B 32 34 2.004 C }
{ B 32 35 2.025 C }
{ B 32 44 1.948 C }
{ B 32 77 2.026 C }
end
end

%scf
maxiter 500
end

* xyz 0 2

C 61.605819640000    37.528878660000    67.632926680000
C 60.209632000000    37.095737940000    67.556896660000
C 61.504446280000    34.178949900000    66.172228720000
C 62.581154240000    33.235870460000    66.024008580000
O 65.375065480000    31.901889200000    67.680541440000
H 62.477476940000    36.928318300000    67.859480780000
H 61.111240520000    34.685816700000    65.299035460000
H 62.971288080000    33.065378900000    65.028706500000
C 58.099990940000    33.868685980000    66.988591460000
C 58.434830220000    35.271017460000    67.199785960000
C 61.495998500000    33.763472720000    68.545286920000
C 62.423718340000    32.709804160000    68.372491420000
O 64.549486980000    31.113941720000    65.606995440000
H 58.752773940000    33.013156260000    67.071533300000
H 61.133511940000    33.961611560000    69.545196880000
H 62.695583260000    32.133051180000    69.249524580000
C 53.204118440000    37.406769840000    66.910257500000
C 54.607217900000    37.025083780000    66.854194960000
C 53.323155340000    33.818767280000    65.629266860000
C 52.393131560000    32.738219420000    65.806670240000
O 50.317281620000    31.273681560000    68.713474540000
H 52.330925180000    36.792385840000    66.740533920000
H 53.605771980000    34.096008060000    64.620909120000
H 52.002229740000    32.239800400000    64.926565160000
C 56.809784540000    33.851022440000    66.786612720000
C 56.395075340000    35.254121900000    66.769717160000
C 53.466767600000    34.107527760000    68.010004860000
C 52.509096540000    33.078434560000    68.201999860000
O 49.863405440000    31.150804760000    66.350400080000
H 56.186952760000    32.967845440000    66.684471380000
H 53.873029020000    34.601338900000    68.884734080000
H 52.254895160000    32.815017420000    69.221109320000
Co 57.404201060000    38.095647900000    67.126827860000
N 59.414772700000    38.111775480000    67.258920420000
N 55.402077200000    38.061856780000    67.041582080000
N 57.401129140000    36.073556560000    67.010862880000
C 59.838697660000    35.621984320000    67.673629620000
C 60.985291800000    34.518397060000    67.451683400000
C 63.052693960000    32.440243180000    67.121452000000
C 64.236151140000    31.380430780000    66.988591460000
C 54.983528100000    35.628896140000    66.464061120000
C 53.886084680000    34.525308880000    66.721334420000
C 51.915448000000    32.384948620000    67.107628360000
C 50.877907020000    31.202259420000    67.361061760000
C 57.531685740000    38.292250780000    65.193054220000
C 53.184150960000    38.676240780000    67.153707160000
C 54.587250420000    39.078662300000    67.232809100000
C 53.403025260000    42.162869980000    66.379583320000
C 52.435370460000    43.222682380000    66.388799080000
O 50.572250980000    45.280868780000    68.913917320000
H 52.292526180000    39.289088820000    67.241256880000
H 53.852293560000    41.861053840000    65.440343780000
H 52.151217860000    43.680398460000    65.446487620000
C 56.742202300000    42.321841840000    67.408676520000
C 56.379715740000    40.914134500000    67.440931680000
C 53.257877040000    42.005434080000    68.774144960000
C 52.300205980000    43.061406580000    68.785664660000
O 51.152075880000    45.878357220000    66.706742800000
H 56.124746380000    43.187355300000    67.613727180000
H 53.574284800000    41.571525380000    69.714920460000
H 51.921591840000    43.390102020000    69.744871680000
C 61.611963480000    38.800653540000    67.321126800000
C 60.209632000000    39.156996260000    67.077677140000
C 61.834677680000    41.960891240000    65.643858480000
C 62.873754620000    42.941601700000    65.770575180000
O 64.512623940000    44.927597980000    68.496136200000
H 62.497444420000    39.427325220000    67.278887900000
H 61.743288060000    41.400265840000    64.723050460000
H 63.501194280000    43.168155800000    64.915813440000
C 58.011673240000    42.334897500000    67.147563320000
C 58.421774560000    40.931798040000    67.007790960000
C 61.151943460000    42.384816200000    67.906327560000
C 62.171820900000    43.370134540000    68.036116180000
O 63.591047940000    45.974354720000    66.613817220000
H 58.619145420000    43.228058240000    67.066157440000
H 60.508376220000    42.192053220000    68.751873540000
H 62.230955360000    43.932295900000    68.959996120000
N 57.404969040000    40.119275200000    67.215913540000
C 54.958184760000    40.480993780000    67.649054260000
C 53.840005880000    41.556933760000    67.577632120000
C 51.816378580000    43.663502900000    67.581472020000
C 50.718935160000    44.805489160000    67.571488280000
C 59.821802100000    40.539360260000    66.582330040000
C 60.956876540000    41.649091360000    66.718262500000
C 63.098772760000    43.632783700000    66.993199340000
C 64.180856580000    44.760946320000    67.109164320000
O 57.672994060000    38.503445280000    64.091770900000
*
%eprnmr gtensor 1
      end

请问是输入文件哪里写错了吗？

作者
Author: rabbitkiller 时间: 2020-5-11 13:00
看错误信息好像是调用a1.gbw时候出错了？

作者
Author: 闲尾Z 时间: 2020-5-11 13:07

rabbitkiller 发表于 2020-5-11 13:00
看错误信息好像是调用a1.gbw时候出错了？

请问该怎么解决呢

作者
Author: rabbitkiller 时间: 2020-5-11 13:11

闲尾Z 发表于 2020-5-11 13:07
请问该怎么解决呢

a1.gbw文件在么？再看看out文件里，SCF进行到哪一步了？分析下看看是哪里的问题。

作者
Author: sobereva 时间: 2020-5-11 13:27
直接上传压缩后的输出文件多好，省得别人猜了

作者
Author: 闲尾Z 时间: 2020-5-11 13:41

rabbitkiller 发表于 2020-5-11 13:11
a1.gbw文件在么？再看看out文件里，SCF进行到哪一步了？分析下看看是哪里的问题。

a1.gbw还在，OUt文件里SCF算了50多次

作者
Author: rabbitkiller 时间: 2020-5-11 13:48

闲尾Z 发表于 2020-5-11 13:41
a1.gbw还在，OUt文件里SCF算了50多次

SCF算着的时候突然自动退出了吗？

同意站长的意见，out文件发上来可能更清楚一些，现在完全靠猜

作者
Author: 闲尾Z 时间: 2020-5-11 13:54

sobereva 发表于 2020-5-11 13:27
直接上传压缩后的输出文件多好，省得别人猜了

好的老师，我刚不知道可以上传文件~

作者
Author: 闲尾Z 时间: 2020-5-11 14:12

sobereva 发表于 2020-5-11 13:27
直接上传压缩后的输出文件多好，省得别人猜了

OUT文件在这里：
attach://25336.out
麻烦看一下~

作者
Author: sobereva 时间: 2020-5-11 14:40

闲尾Z 发表于 2020-5-11 14:12
OUT文件在这里：
attach://25336.out
麻烦看一下~

贴附件的方式不对，注意看置顶的新社员必读贴

原因就是SCF不收敛，手册里专门有一节讲怎么处理

作者
Author: rabbitkiller 时间: 2020-5-11 14:55

闲尾Z 发表于 2020-5-11 14:12
OUT文件在这里：
attach://25336.out
麻烦看一下~

最后一步优化的结构用可视化软件看看，是不是已经跑偏了

作者
Author: 闲尾Z 时间: 2020-5-11 15:37

rabbitkiller 发表于 2020-5-11 13:48
SCF算着的时候突然自动退出了吗？

同意站长的意见，out文件发上来可能更清楚一些，现在完全靠猜

                              *****************
                              * 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:)

作者
Author: rabbitkiller 时间: 2020-5-11 22:26

闲尾Z 发表于 2020-5-11 15:37
*****************
* O R C ...

我也是新手

我有时候如果初猜的结构太离谱的话，SCF算到一半就报错了。这个时候，要么delta-E或者其他值会有一些很离谱的值出现；要么就是这些数值在振荡，不变小。你也可以用!NoSoSCF把SCF收敛加速给关了，有时候这个也捣乱。

作者
Author: hebrewsnabla 时间: 2020-5-11 22:30
本帖最后由 hebrewsnabla 于 2020-5-11 22:34 编辑

闲尾Z 发表于 2020-5-11 15:37
*****************
* O R C ...

不要这么贴巨长的文件。压缩之后再上传。
看：！！！！！计算化学公社新社员必读！！！！！（http://bbs.keinsci.com/forum.php ... 25&fromuid=5840）

关于帖子附件：发帖时点击“附件”按钮就可以上传附件。本论坛的服务器空间是很有限的，所以请大家珍惜使用。分享小文件为了方便可以用附件，大文件的话请尽量用网盘。如果是提问的时候需要发计算程序输出文件（或者其它各种文本型文件）给别人看，且文件大于500 KB，一定要压缩后再发，以节约论坛空间、减少下载耗时！如果压缩后还超过5MB，请用网盘。

作者
Author: songyidan 时间: 2021-3-31 19:38
请问，这个问题解决好了吗？是怎么解决的呢

作者
Author: 闲尾Z 时间: 2021-5-13 18:26

songyidan 发表于 2021-3-31 19:38
请问，这个问题解决好了吗？是怎么解决的呢

在基组泛函后面加一行语句，我的是! BP def2-tzvp opt TightSCF grid5 VerySlowConv LSHIFT KDIIS scfconv6
SCF就可以收敛了

作者
Author: songyidan 时间: 2021-5-21 16:08
好的，十分感谢，我回去再算一下

欢迎光临计算化学公社 (http://bbs.keinsci.com/)