SCF convergence problems

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Just Got Here
Threads 1
Posts 2
Hi everyone,

I am trying to find out the cohesive energy for 8 MMA(methyl methacrylate) monomers. The calculations do not seem to converge in the SCF step and the energy values begin to oscillate. What am I doing wrong?
echo

start molecule

title "mma_8 mer"
charge 0

geometry units angstroms print xyz autosym
  C       19.33844        0.57119        5.61411
C 18.36749 -1.57287 2.03168
O 18.35783 -1.10645 3.32834
O 20.02162 -2.41929 4.06070
C 19.19918 -1.54395 4.29995
C 20.05459 -1.58598 6.68588
C 19.09044 -0.93945 5.68196
H 18.61156 1.05413 4.92729
H 19.21212 1.02610 6.61986
H 17.57445 -1.05503 1.45407
H 19.35092 -1.36532 1.55847
H 18.16777 -2.66533 2.01539
H 21.11050 -1.43930 6.37180
H 19.91437 -1.13181 7.68968
H 19.84880 -2.67479 6.76838
H 20.36726 0.78292 5.25083
H 18.05887 -1.11349 6.04620
C 15.33458 1.10862 3.58087
C 14.81340 -3.11102 2.88665
O 14.62537 -1.78742 3.22076
O 15.67585 -1.90761 5.19568
C 15.05348 -1.23484 4.38424
C 15.21421 0.66410 6.05256
C 14.72752 0.21499 4.66728
H 14.94669 0.82037 2.58052
H 15.06308 2.17063 3.76127
H 14.37515 -3.30043 1.88562
H 15.89734 -3.34905 2.85506
H 14.30743 -3.76421 3.62895
H 16.31834 0.58744 6.12947
H 14.91996 1.71880 6.23926
H 14.75374 0.03182 6.84066
H 16.44186 1.01873 3.57296
H 13.62142 0.32648 4.64348
C 12.42058 1.29533 8.37440
C 12.40921 -2.47852 6.29655
O 12.03534 -1.31785 6.93875
O 12.39689 -2.08050 9.01534
C 12.02866 -1.16678 8.28810
C 11.52041 0.12634 10.40837
C 11.54354 0.14238 8.87278
H 12.40225 1.34407 7.26460
H 12.04121 2.26340 8.76550
H 12.33059 -2.33020 5.20028
H 13.45805 -2.73480 6.55045
H 11.73847 -3.31229 6.59212
H 12.54071 -0.02953 10.81853
H 11.12671 1.09022 10.79569
H 10.85565 -0.68595 10.77175
H 13.47098 1.16110 8.71242
H 10.50272 0.30915 8.51915
C 16.32246 -2.19125 8.43411
C 20.16600 -3.32614 10.01245
O 18.81699 -3.20138 9.75779
O 18.53597 -1.29827 10.90888
C 18.04178 -2.19516 10.23724
C 15.81143 -1.05134 10.61088
C 16.55704 -2.21759 9.94554
H 16.82627 -3.05295 7.94728
H 15.23646 -2.25652 8.21358
H 20.55005 -4.23056 9.49785
H 20.71446 -2.43772 9.63497
H 20.33986 -3.43565 11.10394
H 16.18138 -0.07584 10.22753
H 14.72390 -1.12647 10.40158
H 15.95365 -1.08238 11.71210
H 16.72024 -1.25009 8.00091
H 16.14329 -3.16552 10.35076
C 12.76011 -5.07182 14.55114
C 10.14357 -3.77468 11.42490
O 11.18711 -4.37065 12.09953
O 12.45054 -2.52592 12.26191
C 12.30378 -3.71607 12.50868
C 14.58176 -3.61994 13.61130
C 13.36126 -4.48493 13.26974
H 11.90630 -5.73967 14.30930
H 13.52182 -5.67371 15.09138
H 9.36756 -4.53785 11.21064
H 9.69573 -2.97078 12.04715
H 10.49904 -3.34887 10.46413
H 14.29328 -2.76457 14.25949
H 15.34178 -4.23011 14.14326
H 15.04308 -3.22895 12.68078
H 12.40092 -4.26158 15.22184
H 13.70758 -5.31976 12.62720
C 10.42150 -7.89584 11.89687
C 11.40952 -5.79748 8.26767
O 11.17639 -6.76795 9.21817
O 13.12574 -6.49943 10.28737
C 12.06087 -7.09546 10.19440
C 12.84610 -8.51078 12.14685
C 11.71673 -8.22121 11.14578
H 9.58833 -7.73190 11.18054
H 10.14119 -8.74053 12.56174
H 10.52825 -5.72266 7.59854
H 11.57485 -4.81426 8.75564
H 12.29875 -6.06669 7.65964
H 13.04229 -7.62786 12.78966
H 12.56951 -9.36671 12.79862
H 13.78050 -8.77704 11.60915
H 10.54542 -6.98221 12.51562
H 11.55361 -9.13944 10.54045
C 15.14659 -5.38278 6.47723
C 13.90776 -9.17382 8.08753
O 14.66376 -8.14250 7.57294
O 14.06923 -8.47606 5.43769
C 14.71600 -7.82986 6.25279
C 15.60379 -6.51437 4.28012
C 15.59875 -6.68411 5.80696
H 15.18519 -5.47925 7.58372
H 15.81632 -4.54834 6.18060
H 14.05429 -9.21860 9.18492
H 12.83085 -9.00283 7.87420
H 14.22896 -10.14155 7.64657
H 14.58298 -6.28510 3.90494
H 16.28655 -5.68804 3.98882
H 15.96436 -7.44529 3.79255
H 14.10806 -5.13078 6.17426
H 16.63929 -6.90695 6.12906
C 16.20994 -6.47831 11.16133
C 18.19623 -3.54297 13.59358
O 17.79539 -4.33836 12.54161
O 19.01465 -6.12541 13.12627
C 18.22971 -5.60864 12.34110
C 18.36181 -7.76618 11.02039
C 17.73675 -6.36721 11.12659
H 15.75005 -5.46836 11.18136
H 15.84432 -7.00270 10.25252
H 17.68885 -2.55932 13.51847
H 17.91900 -4.01621 14.55957
H 19.29475 -3.38274 13.55531
H 18.09351 -8.38592 11.90330
H 18.00105 -8.27862 10.10289
H 19.46828 -7.68687 10.95792
H 15.87630 -7.04120 12.05980
H 18.02696 -5.79382 10.21991
end

driver
 maxiter 100
loose
end

basis small
* library sto-3g
end

basis large
* library 6-31G*
end

set "ao basis" small

scf
vectors input atomic output small.mos
end

task scf

set "ao basis" large
scf
maxiter 100
direct
vectors input project small small.mos output hf.movecs
end

task scf energy

dft
 maxiter 500
xc b3lyp
mult 1
disp vdw 3
convergence energy 1e-3
vectors input hf.movecs output b3lyp0.movecs
end

task dft optimize

Just Got Here
Threads 1
Posts 2
The output file looks like this:

argument  1 = pmma_8.nw



======================== echo of input deck ========================
echo

start molecule

title "mma_8 mer"
charge 0

geometry units angstroms print xyz autosym
  C       19.33844        0.57119        5.61411
C 18.36749 -1.57287 2.03168
O 18.35783 -1.10645 3.32834
O 20.02162 -2.41929 4.06070
C 19.19918 -1.54395 4.29995
C 20.05459 -1.58598 6.68588
C 19.09044 -0.93945 5.68196
H 18.61156 1.05413 4.92729
H 19.21212 1.02610 6.61986
H 17.57445 -1.05503 1.45407
H 19.35092 -1.36532 1.55847
H 18.16777 -2.66533 2.01539
H 21.11050 -1.43930 6.37180
H 19.91437 -1.13181 7.68968
H 19.84880 -2.67479 6.76838
H 20.36726 0.78292 5.25083
H 18.05887 -1.11349 6.04620
C 15.33458 1.10862 3.58087
C 14.81340 -3.11102 2.88665
O 14.62537 -1.78742 3.22076
O 15.67585 -1.90761 5.19568
C 15.05348 -1.23484 4.38424
C 15.21421 0.66410 6.05256
C 14.72752 0.21499 4.66728
H 14.94669 0.82037 2.58052
H 15.06308 2.17063 3.76127
H 14.37515 -3.30043 1.88562
H 15.89734 -3.34905 2.85506
H 14.30743 -3.76421 3.62895
H 16.31834 0.58744 6.12947
H 14.91996 1.71880 6.23926
H 14.75374 0.03182 6.84066
H 16.44186 1.01873 3.57296
H 13.62142 0.32648 4.64348
C 12.42058 1.29533 8.37440
C 12.40921 -2.47852 6.29655
O 12.03534 -1.31785 6.93875
O 12.39689 -2.08050 9.01534
C 12.02866 -1.16678 8.28810
C 11.52041 0.12634 10.40837
C 11.54354 0.14238 8.87278
H 12.40225 1.34407 7.26460
H 12.04121 2.26340 8.76550
H 12.33059 -2.33020 5.20028
H 13.45805 -2.73480 6.55045
H 11.73847 -3.31229 6.59212
H 12.54071 -0.02953 10.81853
H 11.12671 1.09022 10.79569
H 10.85565 -0.68595 10.77175
H 13.47098 1.16110 8.71242
H 10.50272 0.30915 8.51915
C 16.32246 -2.19125 8.43411
C 20.16600 -3.32614 10.01245
O 18.81699 -3.20138 9.75779
O 18.53597 -1.29827 10.90888
C 18.04178 -2.19516 10.23724
C 15.81143 -1.05134 10.61088
C 16.55704 -2.21759 9.94554
H 16.82627 -3.05295 7.94728
H 15.23646 -2.25652 8.21358
H 20.55005 -4.23056 9.49785
H 20.71446 -2.43772 9.63497
H 20.33986 -3.43565 11.10394
H 16.18138 -0.07584 10.22753
H 14.72390 -1.12647 10.40158
H 15.95365 -1.08238 11.71210
H 16.72024 -1.25009 8.00091
H 16.14329 -3.16552 10.35076
C 12.76011 -5.07182 14.55114
C 10.14357 -3.77468 11.42490
O 11.18711 -4.37065 12.09953
O 12.45054 -2.52592 12.26191
C 12.30378 -3.71607 12.50868
C 14.58176 -3.61994 13.61130
C 13.36126 -4.48493 13.26974
H 11.90630 -5.73967 14.30930
H 13.52182 -5.67371 15.09138
H 9.36756 -4.53785 11.21064
H 9.69573 -2.97078 12.04715
H 10.49904 -3.34887 10.46413
H 14.29328 -2.76457 14.25949
H 15.34178 -4.23011 14.14326
H 15.04308 -3.22895 12.68078
H 12.40092 -4.26158 15.22184
H 13.70758 -5.31976 12.62720
C 10.42150 -7.89584 11.89687
C 11.40952 -5.79748 8.26767
O 11.17639 -6.76795 9.21817
O 13.12574 -6.49943 10.28737
C 12.06087 -7.09546 10.19440
C 12.84610 -8.51078 12.14685
C 11.71673 -8.22121 11.14578
H 9.58833 -7.73190 11.18054
H 10.14119 -8.74053 12.56174
H 10.52825 -5.72266 7.59854
H 11.57485 -4.81426 8.75564
H 12.29875 -6.06669 7.65964
H 13.04229 -7.62786 12.78966
H 12.56951 -9.36671 12.79862
H 13.78050 -8.77704 11.60915
H 10.54542 -6.98221 12.51562
H 11.55361 -9.13944 10.54045
C 15.14659 -5.38278 6.47723
C 13.90776 -9.17382 8.08753
O 14.66376 -8.14250 7.57294
O 14.06923 -8.47606 5.43769
C 14.71600 -7.82986 6.25279
C 15.60379 -6.51437 4.28012
C 15.59875 -6.68411 5.80696
H 15.18519 -5.47925 7.58372
H 15.81632 -4.54834 6.18060
H 14.05429 -9.21860 9.18492
H 12.83085 -9.00283 7.87420
H 14.22896 -10.14155 7.64657
H 14.58298 -6.28510 3.90494
H 16.28655 -5.68804 3.98882
H 15.96436 -7.44529 3.79255
H 14.10806 -5.13078 6.17426
H 16.63929 -6.90695 6.12906
C 16.20994 -6.47831 11.16133
C 18.19623 -3.54297 13.59358
O 17.79539 -4.33836 12.54161
O 19.01465 -6.12541 13.12627
C 18.22971 -5.60864 12.34110
C 18.36181 -7.76618 11.02039
C 17.73675 -6.36721 11.12659
H 15.75005 -5.46836 11.18136
H 15.84432 -7.00270 10.25252
H 17.68885 -2.55932 13.51847
H 17.91900 -4.01621 14.55957
H 19.29475 -3.38274 13.55531
H 18.09351 -8.38592 11.90330
H 18.00105 -8.27862 10.10289
H 19.46828 -7.68687 10.95792
H 15.87630 -7.04120 12.05980
H 18.02696 -5.79382 10.21991
end

driver
 maxiter 100
loose
end

basis small
* library sto-3g
end

basis large
* library 6-31G*
end

set "ao basis" small

scf
vectors input atomic output small.mos
end

task scf

set "ao basis" large
scf
maxiter 100
direct
vectors input project small small.mos output hf.movecs
end

task scf energy

dft
 maxiter 500
xc b3lyp
mult 1
disp vdw 3
convergence energy 1e-3
vectors input hf.movecs output b3lyp0.movecs
end

task dft optimize






====================================================================


                                        



Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------


Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352

Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute

NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file

ACKNOWLEDGMENT
--------------

           This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.


          Job information
---------------

   hostname        = cdr330.int.cedar.computecanada.ca
program = /cvmfs/soft.computecanada.ca/easybuild/software/2017/avx2/MPI/intel2016.4/openmpi2.1/nwchem/6.6.revision27746/bin/nwchem
date = Wed Feb 21 11:48:06 2018

   compiled        = Thu Jun 22 09:39:07 UTC 2017
source = /tmp/eb-IgMMOX/tmpQKDPRR-NWChem-6.6.revision27746
nwchem branch = 6.6
nwchem revision = 27746
ga revision = 10594
input = pmma_8.nw
prefix = molecule.
data base = ./molecule.db
status = startup
nproc = 32
time left = -1s



          Memory information
------------------

   heap     =  140421310 doubles =   1071.3 Mbytes
stack = 140421307 doubles = 1071.3 Mbytes
global = 280842624 doubles = 2142.7 Mbytes (distinct from heap & stack)
total = 561685241 doubles = 4285.3 Mbytes
verify = yes
hardfail = no


          Directory information
---------------------

0 permanent = .
0 scratch = .




NWChem Input Module
-------------------


mma_8 mer
---------

Scaling coordinates for geometry "geometry" by  1.889725989
(inverse scale = 0.529177249)

C1  symmetry detected

         ------
auto-z
------
autoz: The atoms group into disjoint clusters
cluster 1: 1 2 3 4 5 6 7 8 9 10 11
12 13 14 15 16 17
cluster 2: 18 19 20 21 22 23 24 25 26 27 28
29 30 31 32 33 34
cluster 3: 35 36 37 38 39 40 41 42 43 44 45
46 47 48 49 50 51
cluster 4: 52 53 54 55 56 57 58 59 60 61 62
63 64 65 66 67 68
cluster 5: 69 70 71 72 73 74 75 76 77 78 79
80 81 82 83 84 85
cluster 6: 86 87 88 89 90 91 92 93 94 95 96
97 98 99 100 101 102
cluster 7: 103 104 105 106 107 108 109 110 111 112 113
114 115 116 117 118 119
cluster 8: 120 121 122 123 124 125 126 127 128 129 130
131 132 133 134 135 136
Connecting clusters 1 2 via atoms 17 30 r = 2.44
Connecting clusters 1 4 via atoms 17 67 r = 2.37
Clusters 1 7 closest atoms are 12 116 r = 4.07 ... close but too far?
Connecting clusters 2 3 via atoms 32 50 r = 2.53
Connecting clusters 2 4 via atoms 32 67 r = 2.62
Connecting clusters 2 7 via atoms 29 115 r = 2.55
Connecting clusters 3 4 via atoms 47 65 r = 2.48
Connecting clusters 3 5 via atoms 38 80 r = 2.70
Connecting clusters 3 6 via atoms 46 96 r = 2.64
Connecting clusters 3 7 via atoms 45 118 r = 2.51
Clusters 3 8 closest atoms are 38 127 r = 5.24 ... close but too far?
Connecting clusters 4 5 via atoms 66 83 r = 2.52
Clusters 4 6 closest atoms are 68 89 r = 4.50 ... close but too far?
Connecting clusters 4 7 via atoms 59 111 r = 2.53
Connecting clusters 4 8 via atoms 68 127 r = 2.48
Connecting clusters 5 6 via atoms 85 98 r = 2.41
Connecting clusters 5 8 via atoms 85 127 r = 2.51
Connecting clusters 6 7 via atoms 100 112 r = 2.48
Connecting clusters 6 8 via atoms 100 135 r = 2.76
Clusters 7 8 closest atoms are 112 128 r = 3.04 ... close but too far?
autoz: regenerating connections with new bonds


Geometry "geometry" -> ""
-------------------------

Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)

No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 2.13498686 6.13230057 1.59504880
2 C 6.0000 0.06331953 7.36587571 -1.94896429
3 O 8.0000 0.52123624 6.61591316 -0.88743871
4 O 8.0000 2.47958975 6.05598272 -1.82521619
5 C 6.0000 1.72677287 5.99197176 -0.86135024
6 C 6.0000 3.46730968 4.50192263 0.22328794
7 C 6.0000 2.11291070 5.20806420 0.37298472
8 H 1.0000 1.14256104 6.60917519 1.73992423
9 H 1.0000 2.37139332 5.55053794 2.51161693
10 H 1.0000 -0.94938164 7.75109935 -1.71075617
11 H 1.0000 0.74225057 8.22642499 -2.12964865
12 H 1.0000 0.00258968 6.73894573 -2.86378283
13 H 1.0000 4.28310147 5.23957144 0.06370979
14 H 1.0000 3.69039356 3.91568015 1.13985753
15 H 1.0000 3.44033592 3.79939402 -0.63717063
16 H 1.0000 2.89882899 6.92972776 1.46884413
17 H 1.0000 1.34256743 4.42809242 0.53208414
18 C 6.0000 -2.38123241 6.34363377 1.48150341
19 C 6.0000 -2.64217118 4.50206262 -2.40429875
20 O 8.0000 -2.83284533 4.85019014 -1.08469565
21 O 8.0000 -1.07117300 3.71063244 -0.29972322
22 C 6.0000 -2.04085266 4.42127431 -0.06927093
23 C 6.0000 -1.44565698 4.19060190 2.38177603
24 C 6.0000 -2.39202724 4.81739860 1.34781430
25 H 1.0000 -3.10192875 6.80008583 0.76981868
26 H 1.0000 -2.67902049 6.64110423 2.50958669
27 H 1.0000 -3.42039235 4.98939105 -3.02629802
28 H 1.0000 -1.64261344 4.83953695 -2.75009860
29 H 1.0000 -2.72741234 3.40082039 -2.52122440
30 H 1.0000 -0.40295674 4.53636635 2.22647594
31 H 1.0000 -1.76072601 4.47041035 3.40952638
32 H 1.0000 -1.47360323 3.08354919 2.30074814
33 H 1.0000 -1.36821162 6.74831144 1.27117833
34 H 1.0000 -3.41923290 4.44833228 1.56016368
35 C 6.0000 -3.12366053 1.62836478 4.43433683
36 C 6.0000 -3.52940869 1.27051217 0.16036401
37 O 8.0000 -3.74611334 1.22663618 1.52068326
38 O 8.0000 -2.49452169 -0.59560233 1.89155330
39 C 6.0000 -3.22759558 0.27646448 2.34039373
40 C 6.0000 -2.98788223 -0.87615585 4.58539399
41 C 6.0000 -3.58575136 0.30759052 3.81071602
42 H 1.0000 -3.59191017 2.48881765 3.91018919
43 H 1.0000 -3.42382571 1.67441698 5.50289680
44 H 1.0000 -4.05857898 2.14744013 -0.26503462
45 H 1.0000 -2.44489494 1.36772699 -0.05079757
46 H 1.0000 -3.92277885 0.34996518 -0.31951029
47 H 1.0000 -1.87819775 -0.85769111 4.54298887
48 H 1.0000 -3.30209410 -0.83513197 5.65013296
49 H 1.0000 -3.35107572 -1.83480863 4.15779456
50 H 1.0000 -2.01814288 1.72478110 4.36991655
51 H 1.0000 -4.69262915 0.24353014 3.89372510
52 C 6.0000 0.85038887 1.36562458 1.03987489
53 C 6.0000 5.10778481 1.12962897 0.43092654
54 O 8.0000 3.76564010 0.84513680 0.56492857
55 O 8.0000 3.75128677 0.83202105 2.80667567
56 C 6.0000 3.13699441 0.68464748 1.75755144
57 C 6.0000 1.12812086 0.09056786 3.18369611
58 C 6.0000 1.67382519 0.29844997 1.76322349
59 H 1.0000 1.21272970 1.49668906 -0.00170375
60 H 1.0000 -0.21702348 1.06358085 0.99876384
61 H 1.0000 5.35516551 1.21182651 -0.64718730
62 H 1.0000 5.35081321 2.09124695 0.92974281
63 H 1.0000 5.71702048 0.31444093 0.87575293
64 H 1.0000 1.19651119 1.02952151 3.77455082
65 H 1.0000 0.06497933 -0.22566538 3.14011699
66 H 1.0000 1.70338983 -0.70455709 3.70400123
67 H 1.0000 0.92802582 2.33604012 1.57273463
68 H 1.0000 1.57122868 -0.66059349 1.21215797
69 C 6.0000 0.40805298 -6.18495072 2.13496792
70 C 6.0000 -3.37572186 -4.19756907 1.94630829
71 O 8.0000 -2.08741242 -4.59586396 1.66187628
72 O 8.0000 -1.08942905 -3.26771515 3.16710096
73 C 6.0000 -0.98498046 -4.12316098 2.29750687
74 C 6.0000 1.51593099 -3.99656421 2.67647901
75 C 6.0000 0.37085207 -4.66998064 1.90849739
76 H 1.0000 -0.38685435 -6.68595120 1.54283400
77 H 1.0000 1.38706971 -6.59738935 1.80977019
78 H 1.0000 -4.07778221 -4.73705481 1.27803160
79 H 1.0000 -3.62608215 -4.43858589 3.00141092
80 H 1.0000 -3.48848211 -3.10721079 1.77555698
81 H 1.0000 1.41474485 -4.16694318 3.76998767
82 H 1.0000 2.49104998 -4.40763056 2.34019537
83 H 1.0000 1.51552273 -2.90449183 2.47916061
84 H 1.0000 0.25694180 -6.42391858 3.20986539
85 H 1.0000 0.52445198 -4.47015279 0.82858433
86 C 6.0000 -2.45372264 -6.55352196 -1.35268609
87 C 6.0000 -3.25890846 -2.32654717 -1.53910161
88 O 8.0000 -2.97572780 -3.63871951 -1.85155053
89 O 8.0000 -0.80681119 -3.53049056 -1.30442688
90 C 6.0000 -1.74196883 -4.19255870 -1.73453064
91 C 6.0000 -0.07942841 -6.08439096 -2.03236938
92 C 6.0000 -1.54118116 -5.62944878 -2.16569247
93 H 1.0000 -3.51739968 -6.26017716 -1.48198117
94 H 1.0000 -2.34281041 -7.60333999 -1.69867394
95 H 1.0000 -4.33693077 -2.13397591 -1.71446981
96 H 1.0000 -3.02716941 -2.12756559 -0.47192138
97 H 1.0000 -2.66419018 -1.64542968 -2.18353440
98 H 1.0000 0.25423632 -6.04194530 -0.97496258
99 H 1.0000 0.03090791 -7.12851827 -2.39506262
100 H 1.0000 0.58423284 -5.43703803 -2.64360336
101 H 1.0000 -2.19894372 -6.50610954 -0.27297906
102 H 1.0000 -1.82563712 -5.70514996 -3.23785525
103 C 6.0000 -0.63226868 0.74626298 -2.54007359
104 C 6.0000 -0.66898201 -2.91439735 -4.79794165
105 O 8.0000 -0.30917981 -1.69216799 -4.27195917
106 O 8.0000 -1.66829887 -0.47995641 -5.57861873
107 C 6.0000 -0.82858312 -0.50856038 -4.68736504
108 C 6.0000 -0.96803554 2.01940784 -4.68091055
109 C 6.0000 -0.33935257 0.77091154 -4.04365695
110 H 1.0000 -0.14137973 -0.12796289 -2.06062212
111 H 1.0000 -0.24031983 1.66755230 -2.06005293
112 H 1.0000 -0.08973718 -3.71191447 -4.29179643
113 H 1.0000 -1.75275796 -3.09734639 -4.63533245
114 H 1.0000 -0.44172571 -2.94576848 -5.88490391
115 H 1.0000 -2.07267564 2.01173615 -4.55807233
116 H 1.0000 -0.56116562 2.93773135 -4.20659318
117 H 1.0000 -0.72803468 2.05808520 -5.76500046
118 H 1.0000 -1.72663618 0.68826580 -2.35886796
119 H 1.0000 0.76113141 0.83011050 -4.19049039
120 C 6.0000 2.34323973 -2.94484887 -1.20076967
121 C 6.0000 4.78283414 -2.49217561 2.30934072
122 O 8.0000 4.08869171 -2.26126254 1.14109235
123 O 8.0000 5.63915905 -3.13022707 -0.22379652
124 C 6.0000 4.55054069 -2.58466064 -0.09363782
125 C 6.0000 4.39110597 -2.63273844 -2.62127966
126 C 6.0000 3.70312920 -2.24845275 -1.30290643
127 H 1.0000 1.81596371 -2.62787961 -0.27696801
128 H 1.0000 1.70705136 -2.66982718 -2.06923147
129 H 1.0000 4.17725827 -2.13548080 3.16764717
130 H 1.0000 4.97427975 -3.57935148 2.43322159
131 H 1.0000 5.74657248 -1.93995238 2.29740926
132 H 1.0000 4.57434075 -3.72820593 -2.66564894
133 H 1.0000 3.75444860 -2.34304941 -3.48458518
134 H 1.0000 5.36176480 -2.10035618 -2.71540195
135 H 1.0000 2.46675866 -4.04927929 -1.18113087
136 H 1.0000 3.53564167 -1.14985446 -1.31271838

Atomic Mass
-----------

C 12.000000
O 15.994910
H 1.007825


Effective nuclear repulsion energy (a.u.)    9351.4660972759

           Nuclear Dipole moment (a.u.) 
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000



                               Z-matrix (autoz)
--------

Units are Angstrom for bonds and degrees for angles

Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 7 1.53236
2 Stretch 1 8 1.11054
3 Stretch 1 9 1.11105
4 Stretch 1 16 1.11143
5 Stretch 2 3 1.37803
6 Stretch 2 10 1.10937
7 Stretch 2 11 1.11092
8 Stretch 2 12 1.11069
9 Stretch 3 5 1.35768
10 Stretch 4 5 1.22469
11 Stretch 5 7 1.51235
12 Stretch 6 7 1.53474
13 Stretch 6 13 1.11135
14 Stretch 6 14 1.11065
15 Stretch 6 15 1.11115
16 Stretch 7 17 1.10774
17 Stretch 17 30 2.43506
18 Stretch 17 67 2.37307
19 Stretch 18 24 1.53212
20 Stretch 18 25 1.11097
21 Stretch 18 26 1.11091
22 Stretch 18 33 1.11095
23 Stretch 19 20 1.37801
24 Stretch 19 27 1.10905
25 Stretch 19 28 1.11022
26 Stretch 19 29 1.11071
27 Stretch 20 22 1.35732
28 Stretch 21 22 1.22409
29 Stretch 22 24 1.51274
30 Stretch 23 24 1.53544
31 Stretch 23 30 1.10946
32 Stretch 23 31 1.11078
33 Stretch 23 32 1.11037
34 Stretch 24 34 1.11196
35 Stretch 29 115 2.55088
36 Stretch 32 50 2.53461
37 Stretch 32 67 2.61851
38 Stretch 35 41 1.53195
39 Stretch 35 42 1.11102
40 Stretch 35 43 1.11087
41 Stretch 35 50 1.11158
42 Stretch 36 37 1.37817
43 Stretch 36 44 1.10905
44 Stretch 36 45 1.10915
45 Stretch 36 46 1.11015
46 Stretch 37 39 1.35780
47 Stretch 38 80 2.70363
48 Stretch 38 39 1.22448
49 Stretch 39 41 1.51364
50 Stretch 40 41 1.53585
51 Stretch 40 47 1.11065
52 Stretch 40 48 1.11089
53 Stretch 40 49 1.11075
54 Stretch 41 51 1.11183
55 Stretch 45 118 2.51093
56 Stretch 46 96 2.63885
57 Stretch 47 65 2.47860
58 Stretch 52 58 1.52975
59 Stretch 52 59 1.11057
60 Stretch 52 60 1.11009
61 Stretch 52 67 1.10981
62 Stretch 53 54 1.37849
63 Stretch 53 61 1.10918
64 Stretch 53 62 1.11022
65 Stretch 53 63 1.11066
66 Stretch 54 56 1.35768
67 Stretch 55 56 1.22464
68 Stretch 56 58 1.51329
69 Stretch 57 58 1.53582
70 Stretch 57 64 1.11149
71 Stretch 57 65 1.11003
72 Stretch 57 66 1.11080
73 Stretch 58 68 1.11084
74 Stretch 59 111 2.52534
75 Stretch 66 83 2.52492
76 Stretch 68 127 2.47944
77 Stretch 69 75 1.53226
78 Stretch 69 76 1.11063
79 Stretch 69 77 1.11101
80 Stretch 69 84 1.11146
81 Stretch 70 71 1.37814
82 Stretch 70 78 1.10929
83 Stretch 70 79 1.11086
84 Stretch 70 80 1.10939
85 Stretch 71 73 1.35751
86 Stretch 72 73 1.22429
87 Stretch 73 75 1.51282
88 Stretch 74 75 1.53444
89 Stretch 74 81 1.11132
90 Stretch 74 82 1.11037
91 Stretch 74 83 1.10976
92 Stretch 75 85 1.10893
93 Stretch 85 98 2.40756
94 Stretch 85 127 2.50683
95 Stretch 86 92 1.53220
96 Stretch 86 93 1.11094
97 Stretch 86 94 1.11091
98 Stretch 86 101 1.11037
99 Stretch 87 88 1.37826
100 Stretch 87 95 1.10904
101 Stretch 87 96 1.11003
102 Stretch 87 97 1.11036
103 Stretch 88 90 1.35742
104 Stretch 89 90 1.22386
105 Stretch 90 92 1.51356
106 Stretch 91 92 1.53671
107 Stretch 91 98 1.10961
108 Stretch 91 99 1.11082
109 Stretch 91 100 1.11046
110 Stretch 92 102 1.11184
111 Stretch 100 112 2.47928
112 Stretch 100 135 2.75837
113 Stretch 103 109 1.53205
114 Stretch 103 110 1.11136
115 Stretch 103 111 1.11032
116 Stretch 103 118 1.11078
117 Stretch 104 105 1.37839
118 Stretch 104 112 1.10803
119 Stretch 104 113 1.11107
120 Stretch 104 114 1.11091
121 Stretch 105 107 1.35767
122 Stretch 106 107 1.22486
123 Stretch 107 109 1.51352
124 Stretch 108 109 1.53625
125 Stretch 108 115 1.11148
126 Stretch 108 116 1.11078
127 Stretch 108 117 1.11101
128 Stretch 109 119 1.11181
129 Stretch 120 126 1.53124
130 Stretch 120 127 1.10991
131 Stretch 120 128 1.11112
132 Stretch 120 135 1.11149
133 Stretch 121 122 1.37839
134 Stretch 121 129 1.10934
135 Stretch 121 130 1.11083
136 Stretch 121 131 1.11080
137 Stretch 122 124 1.35737
138 Stretch 123 124 1.22461
139 Stretch 124 126 1.51442
140 Stretch 125 126 1.53593
141 Stretch 125 132 1.11157
142 Stretch 125 133 1.11110
143 Stretch 125 134 1.11107
144 Stretch 126 136 1.11134
145 Bend 1 7 5 109.99537
146 Bend 1 7 6 110.03427
147 Bend 1 7 17 108.67237
148 Bend 2 3 5 124.05365
149 Bend 3 2 10 109.08170
150 Bend 3 2 11 110.10739
151 Bend 3 2 12 110.20955
152 Bend 3 5 4 120.44236
153 Bend 3 5 7 118.72482
154 Bend 4 5 7 120.83012
155 Bend 5 7 6 112.59419
156 Bend 5 7 17 107.73605
157 Bend 6 7 17 107.68268
158 Bend 7 1 8 110.49694
159 Bend 7 1 9 110.19124
160 Bend 7 1 16 110.61501
161 Bend 7 6 13 110.87998
162 Bend 7 6 14 109.85381
163 Bend 7 6 15 110.18243
164 Bend 7 17 30 124.54997
165 Bend 7 17 67 143.62851
166 Bend 8 1 9 107.90085
167 Bend 8 1 16 108.71659
168 Bend 9 1 16 108.85199
169 Bend 10 2 11 108.89451
170 Bend 10 2 12 108.84130
171 Bend 11 2 12 109.67567
172 Bend 13 6 14 108.74776
173 Bend 13 6 15 109.04293
174 Bend 14 6 15 108.07208
175 Bend 17 30 23 139.22151
176 Bend 17 67 32 91.74623
177 Bend 17 67 52 124.92620
178 Bend 18 24 22 109.93532
179 Bend 18 24 23 110.09338
180 Bend 18 24 34 108.69179
181 Bend 19 20 22 123.76820
182 Bend 19 29 115 127.17634
183 Bend 20 19 27 109.20602
184 Bend 20 19 28 110.24619
185 Bend 20 19 29 109.91762
186 Bend 20 22 21 120.32060
187 Bend 20 22 24 118.85560
188 Bend 21 22 24 120.81574
189 Bend 22 24 23 112.38573
190 Bend 22 24 34 107.84434
191 Bend 23 24 34 107.77530
192 Bend 23 32 50 118.70633
193 Bend 23 32 67 106.36910
194 Bend 24 18 25 110.41485
195 Bend 24 18 26 110.21886
196 Bend 24 18 33 110.65677
197 Bend 24 23 30 110.96404
198 Bend 24 23 31 110.20652
199 Bend 24 23 32 110.02005
200 Bend 25 18 26 107.99470
201 Bend 25 18 33 108.69850
202 Bend 26 18 33 108.78960
203 Bend 27 19 28 108.87504
204 Bend 27 19 29 108.83068
205 Bend 28 19 29 109.73605
206 Bend 29 115 108 109.85137
207 Bend 30 17 67 66.97337
208 Bend 30 23 31 108.51716
209 Bend 30 23 32 108.91477
210 Bend 31 23 32 108.15155
211 Bend 32 50 35 107.90744
212 Bend 32 67 52 108.59914
213 Bend 35 41 39 109.98559
214 Bend 35 41 40 109.98358
215 Bend 35 41 51 108.63713
216 Bend 36 37 39 123.92574
217 Bend 36 45 118 115.52997
218 Bend 36 46 96 133.09628
219 Bend 37 36 44 109.19292
220 Bend 37 36 45 110.14850
221 Bend 37 36 46 110.15414
222 Bend 37 39 38 120.37904
223 Bend 37 39 41 118.79519
224 Bend 38 80 70 150.35053
225 Bend 38 39 41 120.82191
226 Bend 39 38 80 117.20909
227 Bend 39 41 40 112.45789
228 Bend 39 41 51 107.87272
229 Bend 40 41 51 107.78676
230 Bend 40 47 65 144.01315
231 Bend 41 35 42 110.39787
232 Bend 41 35 43 110.23111
233 Bend 41 35 50 110.55947
234 Bend 41 40 47 110.90789
235 Bend 41 40 48 110.17409
236 Bend 41 40 49 110.10514
237 Bend 42 35 43 107.92754
238 Bend 42 35 50 108.94392
239 Bend 43 35 50 108.71631
240 Bend 44 36 45 108.91791
241 Bend 44 36 46 108.71056
242 Bend 45 118 103 114.68636
243 Bend 45 36 46 109.68536
244 Bend 46 96 87 98.79919
245 Bend 47 65 57 143.25332
246 Bend 47 40 48 108.57716
247 Bend 47 40 49 109.04722
248 Bend 48 40 49 107.96028
249 Bend 50 32 67 105.72266
250 Bend 52 58 56 109.91630
251 Bend 52 58 57 109.90761
252 Bend 52 58 68 108.54175
253 Bend 52 59 111 125.78189
254 Bend 53 54 56 124.09770
255 Bend 54 53 61 109.08250
256 Bend 54 53 62 110.37779
257 Bend 54 53 63 110.10013
258 Bend 54 56 55 120.40077
259 Bend 54 56 58 118.76071
260 Bend 55 56 58 120.83042
261 Bend 56 58 57 112.43029
262 Bend 56 58 68 107.92499
263 Bend 57 58 68 108.00774
264 Bend 57 66 83 110.97263
265 Bend 58 52 59 110.49874
266 Bend 58 52 60 110.19929
267 Bend 58 52 67 110.20025
268 Bend 58 57 64 110.82126
269 Bend 58 57 65 110.03279
270 Bend 58 57 66 110.24900
271 Bend 58 68 127 166.86622
272 Bend 59 111 103 119.95716
273 Bend 59 52 60 108.12568
274 Bend 59 52 67 108.92283
275 Bend 60 52 67 108.84224
276 Bend 61 53 62 108.88692
277 Bend 61 53 63 108.74397
278 Bend 62 53 63 109.61542
279 Bend 64 57 65 108.69093
280 Bend 64 57 66 108.89480
281 Bend 65 57 66 108.08780
282 Bend 66 83 74 140.45497
283 Bend 68 127 85 105.50826
284 Bend 68 127 120 140.65727
285 Bend 69 75 73 109.94590
286 Bend 69 75 74 109.98815
287 Bend 69 75 85 108.58652
288 Bend 70 71 73 124.18648
289 Bend 71 70 78 109.07139
290 Bend 71 70 79 110.12125
291 Bend 71 70 80 110.32222
292 Bend 71 73 72 120.43771
293 Bend 71 73 75 118.78735
294 Bend 72 73 75 120.77474
295 Bend 73 75 74 112.42559
296 Bend 73 75 85 108.02406
297 Bend 74 75 85 107.75525
298 Bend 75 69 76 110.47685
299 Bend 75 69 77 110.19241
300 Bend 75 69 84 110.62298
301 Bend 75 74 81 110.93116
302 Bend 75 74 82 109.95633
303 Bend 75 74 83 110.03606
304 Bend 75 85 98 126.60710
305 Bend 75 85 127 129.29117
306 Bend 76 69 77 107.88938
307 Bend 76 69 84 108.74258
308 Bend 77 69 84 108.84847
309 Bend 78 70 79 108.90758
310 Bend 78 70 80 108.71966
311 Bend 79 70 80 109.66517
312 Bend 81 74 82 108.73591
313 Bend 81 74 83 109.01345
314 Bend 82 74 83 108.10636
315 Bend 85 98 91 140.58765
316 Bend 85 127 120 113.69971
317 Bend 86 92 90 110.02255
318 Bend 86 92 91 109.99532
319 Bend 86 92 102 108.55674
320 Bend 87 88 90 123.75510
321 Bend 88 87 95 109.21901
322 Bend 88 87 96 110.22538
323 Bend 88 87 97 110.02232
324 Bend 88 90 89 120.26961
325 Bend 88 90 92 118.90483
326 Bend 89 90 92 120.81766
327 Bend 90 92 91 112.49030
328 Bend 90 92 102 107.78215
329 Bend 91 92 102 107.87074
330 Bend 91 100 112 127.52370
331 Bend 91 100 135 114.16307
332 Bend 92 86 93 110.44062
333 Bend 92 86 94 110.19505
334 Bend 92 86 101 110.70469
335 Bend 92 91 98 110.93991
336 Bend 92 91 99 110.14710
337 Bend 92 91 100 110.37450
338 Bend 93 86 94 107.99145
339 Bend 93 86 101 108.75896
340 Bend 94 86 101 108.68024
341 Bend 95 87 96 108.89441
342 Bend 95 87 97 108.80458
343 Bend 96 87 97 109.64541
344 Bend 98 85 127 101.96044
345 Bend 98 91 99 108.49577
346 Bend 98 91 100 108.81551
347 Bend 99 91 100 107.99139
348 Bend 100 112 104 161.19143
349 Bend 100 135 120 114.50054
350 Bend 103 109 107 109.99881
351 Bend 103 109 108 109.99488
352 Bend 103 109 119 108.64562
353 Bend 104 105 107 123.80773
354 Bend 105 104 112 109.11391
355 Bend 105 104 113 110.16810
356 Bend 105 104 114 110.18228
357 Bend 105 107 106 120.34926
358 Bend 105 107 109 118.89375
359 Bend 106 107 109 120.75227
360 Bend 107 109 108 112.22929
361 Bend 107 109 119 107.98624
362 Bend 108 109 119 107.87891
363 Bend 109 103 110 110.58526
364 Bend 109 103 111 110.08730
365 Bend 109 103 118 110.44508
366 Bend 109 108 115 110.80944
367 Bend 109 108 116 110.17276
368 Bend 109 108 117 110.16032
369 Bend 110 103 111 108.07561
370 Bend 110 103 118 108.88833
371 Bend 111 103 118 108.69827
372 Bend 112 100 135 100.83147
373 Bend 112 104 113 108.93866
374 Bend 112 104 114 108.64371
375 Bend 113 104 114 109.76062
376 Bend 115 108 116 108.81735
377 Bend 115 108 117 108.83064
378 Bend 116 108 117 107.98436
379 Bend 120 126 124 110.04249
380 Bend 120 126 125 109.95384
381 Bend 120 126 136 108.44082
382 Bend 121 122 124 124.03566
383 Bend 122 121 129 109.08581
384 Bend 122 121 130 110.19802
385 Bend 122 121 131 110.15312
386 Bend 122 124 123 120.35081
387 Bend 122 124 126 118.88620
388 Bend 123 124 126 120.76084
389 Bend 124 126 125 112.28491
390 Bend 124 126 136 108.10987
391 Bend 125 126 136 107.89395
392 Bend 126 120 127 110.33683
393 Bend 126 120 128 110.10780
394 Bend 126 120 135 110.75598
395 Bend 126 125 132 110.77323
396 Bend 126 125 133 110.18393
397 Bend 126 125 134 110.12961
398 Bend 127 120 128 107.93023
399 Bend 127 120 135 108.77511
400 Bend 128 120 135 108.86764
401 Bend 129 121 130 108.81329
402 Bend 129 121 131 108.78852
403 Bend 130 121 131 109.76861
404 Bend 132 125 133 108.68623
405 Bend 132 125 134 108.95517
406 Bend 133 125 134 108.04936
407 Torsion 1 7 5 3 -59.89012
408 Torsion 1 7 5 4 120.70494
409 Torsion 1 7 6 13 -61.52618
410 Torsion 1 7 6 14 58.70371
411 Torsion 1 7 6 15 177.65853
412 Torsion 1 7 17 30 15.19912
413 Torsion 1 7 17 67 -82.50572
414 Torsion 2 3 5 4 -1.08581
415 Torsion 2 3 5 7 179.50687
416 Torsion 3 5 7 6 176.99711
417 Torsion 3 5 7 17 58.40903
418 Torsion 4 5 7 6 -2.40783
419 Torsion 4 5 7 17 -120.99591
420 Torsion 5 3 2 10 179.46234
421 Torsion 5 3 2 11 -61.09610
422 Torsion 5 3 2 12 60.02421
423 Torsion 5 7 1 8 58.18736
424 Torsion 5 7 1 9 177.33798
425 Torsion 5 7 1 16 -62.25259
426 Torsion 5 7 6 13 61.56486
427 Torsion 5 7 6 14 -178.20525
428 Torsion 5 7 6 15 -59.25043
429 Torsion 5 7 17 30 -103.94711
430 Torsion 5 7 17 67 158.34805
431 Torsion 6 7 1 8 -177.21093
432 Torsion 6 7 1 9 -58.06031
433 Torsion 6 7 1 16 62.34912
434 Torsion 6 7 17 30 134.36156
435 Torsion 6 7 17 67 36.65672
436 Torsion 7 17 30 23 149.53267
437 Torsion 7 17 67 32 139.72150
438 Torsion 7 17 67 52 -106.04357
439 Torsion 8 1 7 17 -59.53290
440 Torsion 9 1 7 17 59.61772
441 Torsion 13 6 7 17 -179.81581
442 Torsion 14 6 7 17 -59.58591
443 Torsion 15 6 7 17 59.36890
444 Torsion 16 1 7 17 -179.97285
445 Torsion 17 30 23 24 -62.72150
446 Torsion 17 30 23 31 176.05278
447 Torsion 17 30 23 32 58.53255
448 Torsion 17 67 32 50 -153.34310
449 Torsion 17 67 32 23 -26.27527
450 Torsion 17 67 52 58 133.60011
451 Torsion 17 67 52 59 12.22819
452 Torsion 17 67 52 60 -105.44878
453 Torsion 18 24 22 20 -60.13894
454 Torsion 18 24 22 21 120.89062
455 Torsion 18 24 23 30 -60.80434
456 Torsion 18 24 23 31 59.42255
457 Torsion 18 24 23 32 178.59370
458 Torsion 19 20 22 21 1.95383
459 Torsion 19 20 22 24 -177.02185
460 Torsion 19 29 115 108 68.33450
461 Torsion 20 19 29 115 -167.68333
462 Torsion 20 22 24 23 176.86239
463 Torsion 20 22 24 34 58.21333
464 Torsion 21 22 24 23 -2.10804
465 Torsion 21 22 24 34 -120.75710
466 Torsion 22 20 19 27 -179.69309
467 Torsion 22 20 19 28 -60.11426
468 Torsion 22 20 19 29 60.98171
469 Torsion 22 24 18 25 58.46151
470 Torsion 22 24 18 26 177.69422
471 Torsion 22 24 18 33 -61.92925
472 Torsion 22 24 23 30 62.10551
473 Torsion 22 24 23 31 -177.66760
474 Torsion 22 24 23 32 -58.49645
475 Torsion 23 24 18 25 -177.20212
476 Torsion 23 24 18 26 -57.96941
477 Torsion 23 24 18 33 62.40712
478 Torsion 23 30 17 67 -70.15048
479 Torsion 23 32 50 35 87.22490
480 Torsion 23 32 67 52 -154.19883
481 Torsion 24 23 32 50 -124.91907
482 Torsion 24 23 32 67 116.20853
483 Torsion 25 18 24 34 -59.36662
484 Torsion 26 18 24 34 59.86608
485 Torsion 27 19 29 115 72.76224
486 Torsion 28 19 29 115 -46.28151
487 Torsion 29 115 108 109 96.25061
488 Torsion 29 115 108 116 -25.03188
489 Torsion 29 115 108 117 -142.47369
490 Torsion 30 17 67 32 22.20256
491 Torsion 30 17 67 52 136.43749
492 Torsion 30 23 24 34 -179.20486
493 Torsion 30 23 32 50 113.25210
494 Torsion 30 23 32 67 -5.62030
495 Torsion 31 23 24 34 -58.97797
496 Torsion 31 23 32 50 -4.49953
497 Torsion 31 23 32 67 -123.37194
498 Torsion 32 50 35 41 95.58360
499 Torsion 32 50 35 42 -25.90296
500 Torsion 32 50 35 43 -143.28351
501 Torsion 32 67 52 58 -120.48532
502 Torsion 32 67 52 59 118.14276
503 Torsion 32 67 52 60 0.46579
504 Torsion 32 23 24 34 60.19318
505 Torsion 33 18 24 34 -179.75739
506 Torsion 35 41 39 37 -60.38283
507 Torsion 35 41 39 38 120.32897
508 Torsion 35 41 40 47 -61.26048
509 Torsion 35 41 40 48 58.98379
510 Torsion 35 41 40 49 177.95183
511 Torsion 35 50 32 67 -153.56783
512 Torsion 36 37 39 38 1.69469
513 Torsion 36 37 39 41 -177.59675
514 Torsion 36 45 118 103 -177.28799
515 Torsion 36 46 96 87 -137.69422
516 Torsion 37 36 45 118 159.83547
517 Torsion 37 36 46 96 -76.93861
518 Torsion 37 39 38 80 -109.21900
519 Torsion 37 39 41 40 176.67290
520 Torsion 37 39 41 51 57.94856
521 Torsion 38 80 70 71 -37.47396
522 Torsion 38 80 70 78 -157.03793
523 Torsion 38 80 70 79 83.98682
524 Torsion 38 39 41 40 -2.61530
525 Torsion 38 39 41 51 -121.33964
526 Torsion 39 37 36 44 -179.57359
527 Torsion 39 37 36 45 -60.00977
528 Torsion 39 37 36 46 61.11337
529 Torsion 39 38 80 70 -134.25726
530 Torsion 39 41 35 42 58.38539
531 Torsion 39 41 35 43 177.53192
532 Torsion 39 41 35 50 -62.23801
533 Torsion 39 41 40 47 61.68491
534 Torsion 39 41 40 48 -178.07082
535 Torsion 39 41 40 49 -59.10278
536 Torsion 40 41 35 42 -177.22773
537 Torsion 40 41 35 43 -58.08120
538 Torsion 40 41 35 50 62.14887
539 Torsion 40 47 65 57 152.49032
540 Torsion 41 39 38 80 70.05794
541 Torsion 41 40 47 65 -31.98170
542 Torsion 42 35 41 51 -59.47369
543 Torsion 43 35 41 51 59.67284
544 Torsion 44 36 45 118 -80.43382
545 Torsion 44 36 46 96 163.45511
546 Torsion 45 118 103 109 -161.33198
547 Torsion 45 118 103 110 77.05734
548 Torsion 45 118 103 111 -40.45906
549 Torsion 45 36 46 96 44.46095
550 Torsion 46 96 87 88 -175.01536
551 Torsion 46 96 87 95 -55.22075
552 Torsion 46 96 87 97 63.72220
553 Torsion 46 36 45 118 38.43252
554 Torsion 47 65 57 58 179.73320
555 Torsion 47 65 57 64 -58.74912
556 Torsion 47 65 57 66 59.29353
557 Torsion 47 40 41 51 -179.54035
558 Torsion 48 40 41 51 -59.29608
559 Torsion 48 40 47 65 -153.17122
560 Torsion 49 40 41 51 59.67196
561 Torsion 49 40 47 65 89.42967
562 Torsion 50 32 67 52 78.73334
563 Torsion 50 35 41 51 179.90291
564 Torsion 52 58 56 54 -59.96862
565 Torsion 52 58 56 55 121.06248
566 Torsion 52 58 57 64 -61.01482
567 Torsion 52 58 57 65 59.22322
568 Torsion 52 58 57 66 178.35010
569 Torsion 52 58 68 127 93.45347
570 Torsion 52 59 111 103 -81.85348
571 Torsion 53 54 56 55 2.33237
572 Torsion 53 54 56 58 -176.64109
573 Torsion 54 56 58 57 177.25458
574 Torsion 54 56 58 68 58.23971
575 Torsion 55 56 58 57 -1.71432
576 Torsion 55 56 58 68 -120.72919
577 Torsion 56 54 53 61 -179.76644
578 Torsion 56 54 53 62 -60.16974
579 Torsion 56 54 53 63 60.98009
580 Torsion 56 58 52 59 57.86896
581 Torsion 56 58 52 60 177.30469
582 Torsion 56 58 52 67 -62.55957
583 Torsion 56 58 57 64 61.76687
584 Torsion 56 58 57 65 -177.99509
585 Torsion 56 58 57 66 -58.86821
586 Torsion 56 58 68 127 -25.63254
587 Torsion 57 58 52 59 -177.87894
588 Torsion 57 58 52 60 -58.44320
589 Torsion 57 58 52 67 61.69253
590 Torsion 57 58 68 127 -147.42419
591 Torsion 57 66 83 74 -149.43113
592 Torsion 58 52 59 111 135.02786
593 Torsion 58 57 66 83 -60.74110
594 Torsion 58 68 127 85 157.92184
595 Torsion 58 68 127 120 -17.26687
596 Torsion 59 111 103 109 -129.67680
597 Torsion 59 111 103 110 -8.80192
598 Torsion 59 111 103 118 109.23027
599 Torsion 59 52 58 68 -59.95752
600 Torsion 60 52 58 68 59.47821
601 Torsion 60 52 59 111 14.34687
602 Torsion 64 57 58 68 -179.26669
603 Torsion 64 57 66 83 177.47531
604 Torsion 65 57 58 68 -59.02865
605 Torsion 65 57 66 83 59.56326
606 Torsion 66 83 74 75 134.13219
607 Torsion 66 83 74 81 12.27053
608 Torsion 66 83 74 82 -105.77118
609 Torsion 66 57 58 68 60.09823
610 Torsion 67 52 58 68 179.61395
611 Torsion 67 52 59 111 -103.78244
612 Torsion 68 127 85 98 162.98885
613 Torsion 68 127 85 75 -33.07883
614 Torsion 68 127 120 126 32.39967
615 Torsion 68 127 120 128 -87.95080
616 Torsion 68 127 120 135 154.08045
617 Torsion 69 75 73 71 -59.37823
618 Torsion 69 75 73 72 120.78671
619 Torsion 69 75 74 81 -61.64131
620 Torsion 69 75 74 82 58.67367
621 Torsion 69 75 74 83 177.64389
622 Torsion 69 75 85 98 18.36641
623 Torsion 69 75 85 127 -141.92123
624 Torsion 70 71 73 72 -1.57677
625 Torsion 70 71 73 75 178.58759
626 Torsion 71 73 75 74 177.72309
627 Torsion 71 73 75 85 58.95874
628 Torsion 72 73 75 74 -2.11197
629 Torsion 72 73 75 85 -120.87632
630 Torsion 73 71 70 78 179.78395
631 Torsion 73 71 70 79 -60.75647
632 Torsion 73 71 70 80 60.43314
633 Torsion 73 75 69 76 58.46009
634 Torsion 73 75 69 77 177.58460
635 Torsion 73 75 69 84 -62.00446
636 Torsion 73 75 74 81 61.23362
637 Torsion 73 75 74 82 -178.45139
638 Torsion 73 75 74 83 -59.48117
639 Torsion 73 75 85 98 -100.83597
640 Torsion 73 75 85 127 98.87640
641 Torsion 74 75 69 76 -177.21816
642 Torsion 74 75 69 77 -58.09366
643 Torsion 74 75 69 84 62.31729
644 Torsion 74 75 85 98 137.46728
645 Torsion 74 75 85 127 -22.82035
646 Torsion 75 85 98 91 145.24772
647 Torsion 75 85 127 120 143.59212
648 Torsion 76 69 75 85 -59.52932
649 Torsion 77 69 75 85 59.59519
650 Torsion 81 74 75 85 -179.84447
651 Torsion 82 74 75 85 -59.52948
652 Torsion 83 74 75 85 59.44073
653 Torsion 84 69 75 85 -179.99387
654 Torsion 85 98 91 92 -59.87069
655 Torsion 85 98 91 99 179.00614
656 Torsion 85 98 91 100 61.74395
657 Torsion 85 127 120 126 -142.53656
658 Torsion 85 127 120 128 97.11297
659 Torsion 85 127 120 135 -20.85578
660 Torsion 86 92 90 88 -59.69821
661 Torsion 86 92 90 89 121.32163
662 Torsion 86 92 91 98 -60.98527
663 Torsion 86 92 91 99 59.16019
664 Torsion 86 92 91 100 178.31811
665 Torsion 87 88 90 89 1.61240
666 Torsion 87 88 90 92 -177.37350
667 Torsion 88 90 92 91 177.29266
668 Torsion 88 90 92 102 58.50412
669 Torsion 89 90 92 91 -1.68750
670 Torsion 89 90 92 102 -120.47604
671 Torsion 90 88 87 95 -179.47017
672 Torsion 90 88 87 96 -59.87216
673 Torsion 90 88 87 97 61.16535
674 Torsion 90 92 86 93 58.18605
675 Torsion 90 92 86 94 177.41590
676 Torsion 90 92 86 101 -62.32875
677 Torsion 90 92 91 98 62.03912
678 Torsion 90 92 91 99 -177.81542
679 Torsion 90 92 91 100 -58.65750
680 Torsion 91 92 86 93 -177.35233
681 Torsion 91 92 86 94 -58.12248
682 Torsion 91 92 86 101 62.13288
683 Torsion 91 98 85 127 -50.22865
684 Torsion 91 100 112 104 31.52249
685 Torsion 91 100 135 120 -115.14815
686 Torsion 92 91 100 112 -9.00847
687 Torsion 92 91 100 135 118.16635
688 Torsion 93 86 92 102 -59.53742
689 Torsion 94 86 92 102 59.69243
690 Torsion 98 85 127 120 -20.34020
691 Torsion 98 91 92 102 -179.22424
692 Torsion 98 91 100 112 -130.96710
693 Torsion 98 91 100 135 -3.79228
694 Torsion 99 91 92 102 -59.07878
695 Torsion 99 91 100 112 111.45027
696 Torsion 99 91 100 135 -121.37491
697 Torsion 100 112 104 105 86.68560
698 Torsion 100 112 104 113 -33.62508
699 Torsion 100 112 104 114 -153.16328
700 Torsion 100 135 120 126 -140.07948
701 Torsion 100 135 120 127 98.49558
702 Torsion 100 135 120 128 -18.87852
703 Torsion 100 91 92 102 60.07914
704 Torsion 101 86 92 102 179.94779
705 Torsion 103 109 107 105 -60.39686
706 Torsion 103 109 107 106 120.39112
707 Torsion 103 109 108 115 -61.43153
708 Torsion 103 109 108 116 59.04858
709 Torsion 103 109 108 117 178.07990
710 Torsion 104 105 107 106 0.00785
711 Torsion 104 105 107 109 -179.20743
712 Torsion 104 112 100 135 -100.73158
713 Torsion 105 107 109 108 176.79450
714 Torsion 105 107 109 119 58.01899
715 Torsion 106 107 109 108 -2.41752
716 Torsion 106 107 109 119 -121.19302
717 Torsion 107 105 104 112 179.32555
718 Torsion 107 105 104 113 -61.12219
719 Torsion 107 105 104 114 60.12601
720 Torsion 107 109 103 110 58.55089
721 Torsion 107 109 103 111 177.90788
722 Torsion 107 109 103 118 -62.05073
723 Torsion 107 109 108 115 61.37933
724 Torsion 107 109 108 116 -178.14057
725 Torsion 107 109 108 117 -59.10924
726 Torsion 108 109 103 110 -177.33501
727 Torsion 108 109 103 111 -57.97802
728 Torsion 108 109 103 118 62.06336
729 Torsion 110 103 109 119 -59.45809
730 Torsion 111 103 109 119 59.89889
731 Torsion 112 100 135 120 24.80585
732 Torsion 115 108 109 119 -179.78201
733 Torsion 116 108 109 119 -59.30190
734 Torsion 117 108 109 119 59.72942
735 Torsion 118 103 109 119 179.94028
736 Torsion 120 126 124 122 -59.29154
737 Torsion 120 126 124 123 121.23987
738 Torsion 120 126 125 132 -61.43892
739 Torsion 120 126 125 133 58.86099
740 Torsion 120 126 125 134 177.96036
741 Torsion 121 122 124 123 0.87238
742 Torsion 121 122 124 126 -178.59845
743 Torsion 122 124 126 125 177.88228
744 Torsion 122 124 126 136 58.97504
745 Torsion 123 124 126 125 -1.58631
746 Torsion 123 124 126 136 -120.49355
747 Torsion 124 122 121 129 -179.84420
748 Torsion 124 122 121 130 -60.44482
749 Torsion 124 122 121 131 60.81387
750 Torsion 124 126 120 127 58.93892
751 Torsion 124 126 120 128 177.97293
752 Torsion 124 126 120 135 -61.56136
753 Torsion 124 126 125 132 61.43722
754 Torsion 124 126 125 133 -178.26287
755 Torsion 124 126 125 134 -59.16350
756 Torsion 125 126 120 127 -176.87476
757 Torsion 125 126 120 128 -57.84075
758 Torsion 125 126 120 135 62.62496
759 Torsion 127 120 126 136 -59.12353
760 Torsion 128 120 126 136 59.91048
761 Torsion 132 125 126 136 -179.52880
762 Torsion 133 125 126 136 -59.22889
763 Torsion 134 125 126 136 59.87048
764 Torsion 135 120 126 136 -179.62381


XYZ format geometry
-------------------
136
geometry
C 2.13498686 6.13230057 1.59504880
C 0.06331953 7.36587571 -1.94896429
O 0.52123624 6.61591316 -0.88743871
O 2.47958975 6.05598272 -1.82521619
C 1.72677287 5.99197176 -0.86135024
C 3.46730968 4.50192263 0.22328794
C 2.11291070 5.20806420 0.37298472
H 1.14256104 6.60917519 1.73992423
H 2.37139332 5.55053794 2.51161693
H -0.94938164 7.75109935 -1.71075617
H 0.74225057 8.22642499 -2.12964865
H 0.00258968 6.73894573 -2.86378283
H 4.28310147 5.23957144 0.06370979
H 3.69039356 3.91568015 1.13985753
H 3.44033592 3.79939402 -0.63717063
H 2.89882899 6.92972776 1.46884413
H 1.34256743 4.42809242 0.53208414
C -2.38123241 6.34363377 1.48150341
C -2.64217118 4.50206262 -2.40429875
O -2.83284533 4.85019014 -1.08469565
O -1.07117300 3.71063244 -0.29972322
C -2.04085266 4.42127431 -0.06927093
C -1.44565698 4.19060190 2.38177603
C -2.39202724 4.81739860 1.34781430
H -3.10192875 6.80008583 0.76981868
H -2.67902049 6.64110423 2.50958669
H -3.42039235 4.98939105 -3.02629802
H -1.64261344 4.83953695 -2.75009860
H -2.72741234 3.40082039 -2.52122440
H -0.40295674 4.53636635 2.22647594
H -1.76072601 4.47041035 3.40952638
H -1.47360323 3.08354919 2.30074814
H -1.36821162 6.74831144 1.27117833
H -3.41923290 4.44833228 1.56016368
C -3.12366053 1.62836478 4.43433683
C -3.52940869 1.27051217 0.16036401
O -3.74611334 1.22663618 1.52068326
O -2.49452169 -0.59560233 1.89155330
C -3.22759558 0.27646448 2.34039373
C -2.98788223 -0.87615585 4.58539399
C -3.58575136 0.30759052 3.81071602
H -3.59191017 2.48881765 3.91018919
H -3.42382571 1.67441698 5.50289680
H -4.05857898 2.14744013 -0.26503462
H -2.44489494 1.36772699 -0.05079757
H -3.92277885 0.34996518 -0.31951029
H -1.87819775 -0.85769111 4.54298887
H -3.30209410 -0.83513197 5.65013296
H -3.35107572 -1.83480863 4.15779456
H -2.01814288 1.72478110 4.36991655
H -4.69262915 0.24353014 3.89372510
C 0.85038887 1.36562458 1.03987489
C 5.10778481 1.12962897 0.43092654
O 3.76564010 0.84513680 0.56492857
O 3.75128677 0.83202105 2.80667567
C 3.13699441 0.68464748 1.75755144
C 1.12812086 0.09056786 3.18369611
C 1.67382519 0.29844997 1.76322349
H 1.21272970 1.49668906 -0.00170375
H -0.21702348 1.06358085 0.99876384
H 5.35516551 1.21182651 -0.64718730
H 5.35081321 2.09124695 0.92974281
H 5.71702048 0.31444093 0.87575293
H 1.19651119 1.02952151 3.77455082
H 0.06497933 -0.22566538 3.14011699
H 1.70338983 -0.70455709 3.70400123
H 0.92802582 2.33604012 1.57273463
H 1.57122868 -0.66059349 1.21215797
C 0.40805298 -6.18495072 2.13496792
C -3.37572186 -4.19756907 1.94630829
O -2.08741242 -4.59586396 1.66187628
O -1.08942905 -3.26771515 3.16710096
C -0.98498046 -4.12316098 2.29750687
C 1.51593099 -3.99656421 2.67647901
C 0.37085207 -4.66998064 1.90849739
H -0.38685435 -6.68595120 1.54283400
H 1.38706971 -6.59738935 1.80977019
H -4.07778221 -4.73705481 1.27803160
H -3.62608215 -4.43858589 3.00141092
H -3.48848211 -3.10721079 1.77555698
H 1.41474485 -4.16694318 3.76998767
H 2.49104998 -4.40763056 2.34019537
H 1.51552273 -2.90449183 2.47916061
H 0.25694180 -6.42391858 3.20986539
H 0.52445198 -4.47015279 0.82858433
C -2.45372264 -6.55352196 -1.35268609
C -3.25890846 -2.32654717 -1.53910161
O -2.97572780 -3.63871951 -1.85155053
O -0.80681119 -3.53049056 -1.30442688
C -1.74196883 -4.19255870 -1.73453064
C -0.07942841 -6.08439096 -2.03236938
C -1.54118116 -5.62944878 -2.16569247
H -3.51739968 -6.26017716 -1.48198117
H -2.34281041 -7.60333999 -1.69867394
H -4.33693077 -2.13397591 -1.71446981
H -3.02716941 -2.12756559 -0.47192138
H -2.66419018 -1.64542968 -2.18353440
H 0.25423632 -6.04194530 -0.97496258
H 0.03090791 -7.12851827 -2.39506262
H 0.58423284 -5.43703803 -2.64360336
H -2.19894372 -6.50610954 -0.27297906
H -1.82563712 -5.70514996 -3.23785525
C -0.63226868 0.74626298 -2.54007359
C -0.66898201 -2.91439735 -4.79794165
O -0.30917981 -1.69216799 -4.27195917
O -1.66829887 -0.47995641 -5.57861873
C -0.82858312 -0.50856038 -4.68736504
C -0.96803554 2.01940784 -4.68091055
C -0.33935257 0.77091154 -4.04365695
H -0.14137973 -0.12796289 -2.06062212
H -0.24031983 1.66755230 -2.06005293
H -0.08973718 -3.71191447 -4.29179643
H -1.75275796 -3.09734639 -4.63533245
H -0.44172571 -2.94576848 -5.88490391
H -2.07267564 2.01173615 -4.55807233
H -0.56116562 2.93773135 -4.20659318
H -0.72803468 2.05808520 -5.76500046
H -1.72663618 0.68826580 -2.35886796
H 0.76113141 0.83011050 -4.19049039
C 2.34323973 -2.94484887 -1.20076967
C 4.78283414 -2.49217561 2.30934072
O 4.08869171 -2.26126254 1.14109235
O 5.63915905 -3.13022707 -0.22379652
C 4.55054069 -2.58466064 -0.09363782
C 4.39110597 -2.63273844 -2.62127966
C 3.70312920 -2.24845275 -1.30290643
H 1.81596371 -2.62787961 -0.27696801
H 1.70705136 -2.66982718 -2.06923147
H 4.17725827 -2.13548080 3.16764717
H 4.97427975 -3.57935148 2.43322159
H 5.74657248 -1.93995238 2.29740926
H 4.57434075 -3.72820593 -2.66564894
H 3.75444860 -2.34304941 -3.48458518
H 5.36176480 -2.10035618 -2.71540195
H 2.46675866 -4.04927929 -1.18113087
H 3.53564167 -1.14985446 -1.31271838

============================================================================== internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
3 O | 2 C | 2.60410 | 1.37803
5 C | 3 O | 2.56565 | 1.35768
5 C | 4 O | 2.31433 | 1.22469
7 C | 1 C | 2.89575 | 1.53236
7 C | 5 C | 2.85792 | 1.51235
7 C | 6 C | 2.90025 | 1.53474
8 H | 1 C | 2.09862 | 1.11054
9 H | 1 C | 2.09958 | 1.11105
10 H | 2 C | 2.09641 | 1.10937
11 H | 2 C | 2.09933 | 1.11092
12 H | 2 C | 2.09889 | 1.11069
13 H | 6 C | 2.10015 | 1.11135
14 H | 6 C | 2.09883 | 1.11065
15 H | 6 C | 2.09978 | 1.11115
16 H | 1 C | 2.10029 | 1.11143
17 H | 7 C | 2.09333 | 1.10774
20 O | 19 C | 2.60405 | 1.37801
22 C | 20 O | 2.56496 | 1.35732
22 C | 21 O | 2.31320 | 1.22409
24 C | 18 C | 2.89528 | 1.53212
24 C | 22 C | 2.85866 | 1.51274
24 C | 23 C | 2.90156 | 1.53544
25 H | 18 C | 2.09942 | 1.11097
26 H | 18 C | 2.09932 | 1.11091
27 H | 19 C | 2.09581 | 1.10905
28 H | 19 C | 2.09801 | 1.11022
29 H | 19 C | 2.09893 | 1.11071
30 H | 23 C | 2.09657 | 1.10946
31 H | 23 C | 2.09907 | 1.11078
32 H | 23 C | 2.09829 | 1.11037
33 H | 18 C | 2.09939 | 1.11095
34 H | 24 C | 2.10130 | 1.11196
37 O | 36 C | 2.60436 | 1.37817
39 C | 37 O | 2.56586 | 1.35780
39 C | 38 O | 2.31394 | 1.22448
41 C | 35 C | 2.89497 | 1.53195
41 C | 39 C | 2.86036 | 1.51364
41 C | 40 C | 2.90233 | 1.53585
42 H | 35 C | 2.09953 | 1.11102
43 H | 35 C | 2.09925 | 1.11087
44 H | 36 C | 2.09580 | 1.10905
45 H | 36 C | 2.09599 | 1.10915
46 H | 36 C | 2.09787 | 1.11015
47 H | 40 C | 2.09882 | 1.11065
48 H | 40 C | 2.09928 | 1.11089
49 H | 40 C | 2.09901 | 1.11075
50 H | 35 C | 2.10059 | 1.11158
51 H | 41 C | 2.10106 | 1.11183
54 O | 53 C | 2.60498 | 1.37849
56 C | 54 O | 2.56565 | 1.35768
56 C | 55 O | 2.31423 | 1.22464
58 C | 52 C | 2.89081 | 1.52975
58 C | 56 C | 2.85970 | 1.51329
58 C | 57 C | 2.90228 | 1.53582
59 H | 52 C | 2.09866 | 1.11057
60 H | 52 C | 2.09776 | 1.11009
61 H | 53 C | 2.09605 | 1.10918
62 H | 53 C | 2.09801 | 1.11022
63 H | 53 C | 2.09885 | 1.11066
64 H | 57 C | 2.10042 | 1.11149
65 H | 57 C | 2.09766 | 1.11003
66 H | 57 C | 2.09911 | 1.11080
67 H | 52 C | 2.09723 | 1.10981
68 H | 58 C | 2.09918 | 1.11084
71 O | 70 C | 2.60432 | 1.37814
73 C | 71 O | 2.56532 | 1.35751
73 C | 72 O | 2.31358 | 1.22429
75 C | 69 C | 2.89554 | 1.53226
75 C | 73 C | 2.85881 | 1.51282
75 C | 74 C | 2.89966 | 1.53444
76 H | 69 C | 2.09879 | 1.11063
77 H | 69 C | 2.09950 | 1.11101
78 H | 70 C | 2.09626 | 1.10929
79 H | 70 C | 2.09922 | 1.11086
80 H | 70 C | 2.09645 | 1.10939
81 H | 74 C | 2.10009 | 1.11132
82 H | 74 C | 2.09829 | 1.11037
83 H | 74 C | 2.09713 | 1.10976
84 H | 69 C | 2.10036 | 1.11146
85 H | 75 C | 2.09558 | 1.10893
88 O | 87 C | 2.60454 | 1.37826
90 C | 88 O | 2.56515 | 1.35742
90 C | 89 O | 2.31277 | 1.22386
92 C | 86 C | 2.89543 | 1.53220
92 C | 90 C | 2.86022 | 1.51356
92 C | 91 C | 2.90396 | 1.53671
93 H | 86 C | 2.09936 | 1.11094
94 H | 86 C | 2.09932 | 1.11091
95 H | 87 C | 2.09578 | 1.10904
96 H | 87 C | 2.09766 | 1.11003
97 H | 87 C | 2.09828 | 1.11036
98 H | 91 C | 2.09687 | 1.10961
99 H | 91 C | 2.09915 | 1.11082
100 H | 91 C | 2.09846 | 1.11046
101 H | 86 C | 2.09830 | 1.11037
102 H | 92 C | 2.10107 | 1.11184
105 O | 104 C | 2.60478 | 1.37839
107 C | 105 O | 2.56562 | 1.35767
107 C | 106 O | 2.31464 | 1.22486
109 C | 103 C | 2.89515 | 1.53205
109 C | 107 C | 2.86015 | 1.51352
109 C | 108 C | 2.90310 | 1.53625
110 H | 103 C | 2.10016 | 1.11136
111 H | 103 C | 2.09821 | 1.11032
112 H | 104 C | 2.09388 | 1.10803
113 H | 104 C | 2.09962 | 1.11107
114 H | 104 C | 2.09931 | 1.11091
115 H | 108 C | 2.10038 | 1.11148
116 H | 108 C | 2.09907 | 1.11078
117 H | 108 C | 2.09951 | 1.11101
118 H | 103 C | 2.09908 | 1.11078
119 H | 109 C | 2.10102 | 1.11181
122 O | 121 C | 2.60478 | 1.37839
124 C | 122 O | 2.56505 | 1.35737
124 C | 123 O | 2.31418 | 1.22461
126 C | 120 C | 2.89363 | 1.53124
126 C | 124 C | 2.86184 | 1.51442
126 C | 125 C | 2.90250 | 1.53593
127 H | 120 C | 2.09742 | 1.10991
128 H | 120 C | 2.09972 | 1.11112
129 H | 121 C | 2.09636 | 1.10934
130 H | 121 C | 2.09917 | 1.11083
131 H | 121 C | 2.09911 | 1.11080
132 H | 125 C | 2.10057 | 1.11157
133 H | 125 C | 2.09968 | 1.11110
134 H | 125 C | 2.09961 | 1.11107
135 H | 120 C | 2.10041 | 1.11149
136 H | 126 C | 2.10012 | 1.11134
------------------------------------------------------------------------------
number of included internuclear distances: 128
==============================================================================



==============================================================================
                                internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
7 C | 1 C | 8 H | 110.50
7 C | 1 C | 9 H | 110.19
7 C | 1 C | 16 H | 110.62
8 H | 1 C | 9 H | 107.90
8 H | 1 C | 16 H | 108.72
9 H | 1 C | 16 H | 108.85
3 O | 2 C | 10 H | 109.08
3 O | 2 C | 11 H | 110.11
3 O | 2 C | 12 H | 110.21
10 H | 2 C | 11 H | 108.89
10 H | 2 C | 12 H | 108.84
11 H | 2 C | 12 H | 109.68
2 C | 3 O | 5 C | 124.05
3 O | 5 C | 4 O | 120.44
3 O | 5 C | 7 C | 118.72
4 O | 5 C | 7 C | 120.83
7 C | 6 C | 13 H | 110.88
7 C | 6 C | 14 H | 109.85
7 C | 6 C | 15 H | 110.18
13 H | 6 C | 14 H | 108.75
13 H | 6 C | 15 H | 109.04
14 H | 6 C | 15 H | 108.07
1 C | 7 C | 5 C | 110.00
1 C | 7 C | 6 C | 110.03
1 C | 7 C | 17 H | 108.67
5 C | 7 C | 6 C | 112.59
5 C | 7 C | 17 H | 107.74
6 C | 7 C | 17 H | 107.68
24 C | 18 C | 25 H | 110.41
24 C | 18 C | 26 H | 110.22
24 C | 18 C | 33 H | 110.66
25 H | 18 C | 26 H | 107.99
25 H | 18 C | 33 H | 108.70
26 H | 18 C | 33 H | 108.79
20 O | 19 C | 27 H | 109.21
20 O | 19 C | 28 H | 110.25
20 O | 19 C | 29 H | 109.92
27 H | 19 C | 28 H | 108.88
27 H | 19 C | 29 H | 108.83
28 H | 19 C | 29 H | 109.74
19 C | 20 O | 22 C | 123.77
20 O | 22 C | 21 O | 120.32
20 O | 22 C | 24 C | 118.86
21 O | 22 C | 24 C | 120.82
24 C | 23 C | 30 H | 110.96
24 C | 23 C | 31 H | 110.21
24 C | 23 C | 32 H | 110.02
30 H | 23 C | 31 H | 108.52
30 H | 23 C | 32 H | 108.91
31 H | 23 C | 32 H | 108.15
18 C | 24 C | 22 C | 109.94
18 C | 24 C | 23 C | 110.09
18 C | 24 C | 34 H | 108.69
22 C | 24 C | 23 C | 112.39
22 C | 24 C | 34 H | 107.84
23 C | 24 C | 34 H | 107.78
41 C | 35 C | 42 H | 110.40
41 C | 35 C | 43 H | 110.23
41 C | 35 C | 50 H | 110.56
42 H | 35 C | 43 H | 107.93
42 H | 35 C | 50 H | 108.94
43 H | 35 C | 50 H | 108.72
37 O | 36 C | 44 H | 109.19
37 O | 36 C | 45 H | 110.15
37 O | 36 C | 46 H | 110.15
44 H | 36 C | 45 H | 108.92
44 H | 36 C | 46 H | 108.71
45 H | 36 C | 46 H | 109.69
36 C | 37 O | 39 C | 123.93
37 O | 39 C | 38 O | 120.38
37 O | 39 C | 41 C | 118.80
38 O | 39 C | 41 C | 120.82
41 C | 40 C | 47 H | 110.91
41 C | 40 C | 48 H | 110.17
41 C | 40 C | 49 H | 110.11
47 H | 40 C | 48 H | 108.58
47 H | 40 C | 49 H | 109.05
48 H | 40 C | 49 H | 107.96
35 C | 41 C | 39 C | 109.99
35 C | 41 C | 40 C | 109.98
35 C | 41 C | 51 H | 108.64
39 C | 41 C | 40 C | 112.46
39 C | 41 C | 51 H | 107.87
40 C | 41 C | 51 H | 107.79
58 C | 52 C | 59 H | 110.50
58 C | 52 C | 60 H | 110.20
58 C | 52 C | 67 H | 110.20
59 H | 52 C | 60 H | 108.13
59 H | 52 C | 67 H | 108.92
60 H | 52 C | 67 H | 108.84
54 O | 53 C | 61 H | 109.08
54 O | 53 C | 62 H | 110.38
54 O | 53 C | 63 H | 110.10
61 H | 53 C | 62 H | 108.89
61 H | 53 C | 63 H | 108.74
62 H | 53 C | 63 H | 109.62
53 C | 54 O | 56 C | 124.10
54 O | 56 C | 55 O | 120.40
54 O | 56 C | 58 C | 118.76
55 O | 56 C | 58 C | 120.83
58 C | 57 C | 64 H | 110.82
58 C | 57 C | 65 H | 110.03
58 C | 57 C | 66 H | 110.25
64 H | 57 C | 65 H | 108.69
64 H | 57 C | 66 H | 108.89
65 H | 57 C | 66 H | 108.09
52 C | 58 C | 56 C | 109.92
52 C | 58 C | 57 C | 109.91
52 C | 58 C | 68 H | 108.54
56 C | 58 C | 57 C | 112.43
56 C | 58 C | 68 H | 107.92
57 C | 58 C | 68 H | 108.01
75 C | 69 C | 76 H | 110.48
75 C | 69 C | 77 H | 110.19
75 C | 69 C | 84 H | 110.62
76 H | 69 C | 77 H | 107.89
76 H | 69 C | 84 H | 108.74
77 H | 69 C | 84 H | 108.85
71 O | 70 C | 78 H | 109.07
71 O | 70 C | 79 H | 110.12
71 O | 70 C | 80 H | 110.32
78 H | 70 C | 79 H | 108.91
78 H | 70 C | 80 H | 108.72
79 H | 70 C | 80 H | 109.67
70 C | 71 O | 73 C | 124.19
71 O | 73 C | 72 O | 120.44
71 O | 73 C | 75 C | 118.79
72 O | 73 C | 75 C | 120.77
75 C | 74 C | 81 H | 110.93
75 C | 74 C | 82 H | 109.96
75 C | 74 C | 83 H | 110.04
81 H | 74 C | 82 H | 108.74
81 H | 74 C | 83 H | 109.01
82 H | 74 C | 83 H | 108.11
69 C | 75 C | 73 C | 109.95
69 C | 75 C | 74 C | 109.99
69 C | 75 C | 85 H | 108.59
73 C | 75 C | 74 C | 112.43
73 C | 75 C | 85 H | 108.02
74 C | 75 C | 85 H | 107.76
92 C | 86 C | 93 H | 110.44
92 C | 86 C | 94 H | 110.20
92 C | 86 C | 101 H | 110.70
93 H | 86 C | 94 H | 107.99
93 H | 86 C | 101 H | 108.76
94 H | 86 C | 101 H | 108.68
88 O | 87 C | 95 H | 109.22
88 O | 87 C | 96 H | 110.23
88 O | 87 C | 97 H | 110.02
95 H | 87 C | 96 H | 108.89
95 H | 87 C | 97 H | 108.80
96 H | 87 C | 97 H | 109.65
87 C | 88 O | 90 C | 123.76
88 O | 90 C | 89 O | 120.27
88 O | 90 C | 92 C | 118.90
89 O | 90 C | 92 C | 120.82
92 C | 91 C | 98 H | 110.94
92 C | 91 C | 99 H | 110.15
92 C | 91 C | 100 H | 110.37
98 H | 91 C | 99 H | 108.50
98 H | 91 C | 100 H | 108.82
99 H | 91 C | 100 H | 107.99
86 C | 92 C | 90 C | 110.02
86 C | 92 C | 91 C | 110.00
86 C | 92 C | 102 H | 108.56
90 C | 92 C | 91 C | 112.49
90 C | 92 C | 102 H | 107.78
91 C | 92 C | 102 H | 107.87
109 C | 103 C | 110 H | 110.59
109 C | 103 C | 111 H | 110.09
109 C | 103 C | 118 H | 110.45
110 H | 103 C | 111 H | 108.08
110 H | 103 C | 118 H | 108.89
111 H | 103 C | 118 H | 108.70
105 O | 104 C | 112 H | 109.11
105 O | 104 C | 113 H | 110.17
105 O | 104 C | 114 H | 110.18
112 H | 104 C | 113 H | 108.94
112 H | 104 C | 114 H | 108.64
113 H | 104 C | 114 H | 109.76
104 C | 105 O | 107 C | 123.81
105 O | 107 C | 106 O | 120.35
105 O | 107 C | 109 C | 118.89
106 O | 107 C | 109 C | 120.75
109 C | 108 C | 115 H | 110.81
109 C | 108 C | 116 H | 110.17
109 C | 108 C | 117 H | 110.16
115 H | 108 C | 116 H | 108.82
115 H | 108 C | 117 H | 108.83
116 H | 108 C | 117 H | 107.98
103 C | 109 C | 107 C | 110.00
103 C | 109 C | 108 C | 109.99
103 C | 109 C | 119 H | 108.65
107 C | 109 C | 108 C | 112.23
107 C | 109 C | 119 H | 107.99
108 C | 109 C | 119 H | 107.88
126 C | 120 C | 127 H | 110.34
126 C | 120 C | 128 H | 110.11
126 C | 120 C | 135 H | 110.76
127 H | 120 C | 128 H | 107.93
127 H | 120 C | 135 H | 108.78
128 H | 120 C | 135 H | 108.87
122 O | 121 C | 129 H | 109.09
122 O | 121 C | 130 H | 110.20
122 O | 121 C | 131 H | 110.15
129 H | 121 C | 130 H | 108.81
129 H | 121 C | 131 H | 108.79
130 H | 121 C | 131 H | 109.77
121 C | 122 O | 124 C | 124.04
122 O | 124 C | 123 O | 120.35
122 O | 124 C | 126 C | 118.89
123 O | 124 C | 126 C | 120.76
126 C | 125 C | 132 H | 110.77
126 C | 125 C | 133 H | 110.18
126 C | 125 C | 134 H | 110.13
132 H | 125 C | 133 H | 108.69
132 H | 125 C | 134 H | 108.96
133 H | 125 C | 134 H | 108.05
120 C | 126 C | 124 C | 110.04
120 C | 126 C | 125 C | 109.95
120 C | 126 C | 136 H | 108.44
124 C | 126 C | 125 C | 112.28
124 C | 126 C | 136 H | 108.11
125 C | 126 C | 136 H | 107.89
------------------------------------------------------------------------------
number of included internuclear angles: 224
==============================================================================



 library name resolved from: environment
library file name is: <
/cvmfs/soft.computecanada.ca/easybuild/software/2017/avx2/MPI/intel2016.4/openm
pi2.1/nwchem/6.6.revision27746/data/libraries/>



Summary of "small" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* sto-3g on all atoms


 library name resolved from: environment
library file name is: <
/cvmfs/soft.computecanada.ca/easybuild/software/2017/avx2/MPI/intel2016.4/openm
pi2.1/nwchem/6.6.revision27746/data/libraries/>



Summary of "large" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31G* on all atoms


                     Basis "ao basis" -> "small" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.16168370E+01 0.154329
1 S 1.30450960E+01 0.535328
1 S 3.53051220E+00 0.444635

2 S 2.94124940E+00 -0.099967
2 S 6.83483100E-01 0.399513
2 S 2.22289900E-01 0.700115

3 P 2.94124940E+00 0.155916
3 P 6.83483100E-01 0.607684
3 P 2.22289900E-01 0.391957

O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.30709320E+02 0.154329
1 S 2.38088610E+01 0.535328
1 S 6.44360830E+00 0.444635

2 S 5.03315130E+00 -0.099967
2 S 1.16959610E+00 0.399513
2 S 3.80389000E-01 0.700115

3 P 5.03315130E+00 0.155916
3 P 1.16959610E+00 0.607684
3 P 3.80389000E-01 0.391957

H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.42525091E+00 0.154329
1 S 6.23913730E-01 0.535328
1 S 1.68855400E-01 0.444635



Summary of "ao basis" -> "small" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C sto-3g 3 5 2s1p
O sto-3g 3 5 2s1p
H sto-3g 1 1 1s


                                NWChem SCF Module
-----------------


mma_8 mer



 ao basis        = "small"
functions = 360
atoms = 136
closed shells = 224
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./small.mos
use symmetry = F
symmetry adapt = F


Summary of "ao basis" -> "small" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C sto-3g 3 5 2s1p
O sto-3g 3 5 2s1p
H sto-3g 1 1 1s



Forming initial guess at       2.0s


!! The overlap matrix has   1 vectors deemed linearly dependent with
eigenvalues:
-2.53D-01


Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies: -2704.90095660

Non-variational initial energy
------------------------------

Total energy =   -2716.036504
1-e energy = -22401.257252
2-e energy = 10333.754651
HOMO = -0.154452
LUMO = 0.248150


Starting SCF solution at       8.3s



----------------------------------------------
Quadratically convergent ROHF

Convergence threshold     :          1.000E-04
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------


             iter       energy          gnorm     gmax       time
----- ------------------- --------- --------- --------
1 -2722.5805185882 4.05D+00 3.85D-01 15.1
2 -2723.9572683388 1.11D+00 9.65D-02 30.1
3 -2724.1063934543 4.76D-02 6.54D-03 55.9
4 -2724.1069299109 8.03D-04 1.59D-04 87.6
5 -2724.1069300709 7.38D-06 1.95D-06 125.3


      Final RHF  results 
------------------

        Total SCF energy =  -2724.106930070893
One-electron energy = -22395.385313183077
Two-electron energy = 10319.812285836302
Nuclear repulsion energy = 9351.466097275881

       Time for solution =    117.7s


            Final eigenvalues
-----------------

             1      
1 -20.3439
2 -20.2980
3 -20.2956
4 -20.2934
5 -20.2921
6 -20.2888
7 -20.2850
8 -20.2839
9 -20.2767
10 -20.2385
11 -20.2382
12 -20.2335
13 -20.2316
14 -20.2260
15 -20.2255
16 -20.2160
17 -11.1682
18 -11.1646
19 -11.1608
20 -11.1591
21 -11.1550
22 -11.1535
23 -11.1426
24 -11.1337
25 -11.1221
26 -11.1193
27 -11.1179
28 -11.1178
29 -11.1127
30 -11.1100
31 -11.1065
32 -11.1052
33 -11.0754
34 -11.0718
35 -11.0709
36 -11.0693
37 -11.0682
38 -11.0626
39 -11.0609
40 -11.0491
41 -11.0478
42 -11.0476
43 -11.0471
44 -11.0465
45 -11.0442
46 -11.0440
47 -11.0425
48 -11.0415
49 -11.0397
50 -11.0379
51 -11.0378
52 -11.0360
53 -11.0358
54 -11.0319
55 -11.0264
56 -10.9684
57 -1.3923
58 -1.3850
59 -1.3826
60 -1.3787
61 -1.3757
62 -1.3725
63 -1.3701
64 -1.3629
65 -1.2947
66 -1.2785
67 -1.2760
68 -1.2721
69 -1.2693
70 -1.2654
71 -1.2648
72 -1.2561
73 -1.0443
74 -1.0416
75 -1.0404
76 -1.0398
77 -1.0387
78 -1.0329
79 -1.0308
80 -1.0136
81 -0.9494
82 -0.9260
83 -0.9237
84 -0.9214
85 -0.9203
86 -0.9173
87 -0.9133
88 -0.9108
89 -0.9055
90 -0.8939
91 -0.8915
92 -0.8894
93 -0.8877
94 -0.8869
95 -0.8808
96 -0.8788
97 -0.8645
98 -0.8103
99 -0.8064
100 -0.8048
101 -0.8045
102 -0.8035
103 -0.7964
104 -0.7944
105 -0.7826
106 -0.6951
107 -0.6919
108 -0.6899
109 -0.6876
110 -0.6849
111 -0.6810
112 -0.6785
113 -0.6714
114 -0.6500
115 -0.6488
116 -0.6454
117 -0.6444
118 -0.6420
119 -0.6372
120 -0.6355
121 -0.6246
122 -0.6216
123 -0.6183
124 -0.6154
125 -0.6108
126 -0.6094
127 -0.6086
128 -0.5988
129 -0.5976
130 -0.5962
131 -0.5951
132 -0.5911
133 -0.5908
134 -0.5879
135 -0.5857
136 -0.5796
137 -0.5782
138 -0.5732
139 -0.5725
140 -0.5687
141 -0.5679
142 -0.5667
143 -0.5615
144 -0.5588
145 -0.5561
146 -0.5518
147 -0.5503
148 -0.5474
149 -0.5471
150 -0.5440
151 -0.5390
152 -0.5367
153 -0.5304
154 -0.5257
155 -0.5247
156 -0.5216
157 -0.5208
158 -0.5185
159 -0.5152
160 -0.5119
161 -0.5113
162 -0.5102
163 -0.5074
164 -0.5044
165 -0.5040
166 -0.5009
167 -0.4982
168 -0.4969
169 -0.4963
170 -0.4854
171 -0.4839
172 -0.4834
173 -0.4829
174 -0.4825
175 -0.4802
176 -0.4791
177 -0.4772
178 -0.4767
179 -0.4756
180 -0.4754
181 -0.4711
182 -0.4688
183 -0.4570
184 -0.4535
185 -0.4470
186 -0.4433
187 -0.4419
188 -0.4418
189 -0.4405
190 -0.4360
191 -0.4338
192 -0.4328
193 -0.4318
194 -0.4300
195 -0.4275
196 -0.4206
197 -0.4198
198 -0.4136
199 -0.4068
200 -0.3989
201 -0.3967
202 -0.3941
203 -0.3940
204 -0.3911
205 -0.3867
206 -0.3848
207 -0.3772
208 -0.3723
209 -0.3346
210 -0.3320
211 -0.3302
212 -0.3283
213 -0.3259
214 -0.3249
215 -0.3230
216 -0.3214
217 -0.3210
218 -0.3183
219 -0.3162
220 -0.3142
221 -0.3130
222 -0.3109
223 -0.3068
224 0.0312
225 0.3071
226 0.3091
227 0.3112
228 0.3140
229 0.3165
230 0.3198
231 0.3217
232 0.3313
233 0.5035
234 0.5063

ROHF Final Molecular Orbital Analysis
-------------------------------------

Vector 57 Occ=2.000000D+00 E=-1.392341D+00
MO Center= 1.2D-05, 5.6D-05, -1.4D-04, r^2=-4.6D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.522988 105 O s 287 0.502276 106 O s
292 0.299148 107 C s

Vector 58 Occ=2.000000D+00 E=-1.385023D+00
MO Center= 8.8D-03, -6.8D-03, -4.8D-04, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.609540 20 O s 62 0.385203 21 O s
67 0.280982 22 C s 56 -0.174157 20 O s

Vector 59 Occ=2.000000D+00 E=-1.382643D+00
MO Center= -2.1D+00, 4.4D-01, 1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.613323 37 O s 107 0.384332 38 O s
112 0.281483 39 C s 101 -0.175203 37 O s

Vector 60 Occ=2.000000D+00 E=-1.378653D+00
MO Center= 8.6D-03, 2.2D-01, -1.4D-01, r^2=-3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.617566 3 O s 17 0.381876 4 O s
22 0.280839 5 C s 11 -0.176366 3 O s

Vector 61 Occ=2.000000D+00 E=-1.375705D+00
MO Center= 4.2D-04, -8.6D-03, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.614319 88 O s 242 0.386859 89 O s
247 0.283140 90 C s 236 -0.175491 88 O s

Vector 62 Occ=2.000000D+00 E=-1.372496D+00
MO Center= -1.7D-06, -6.4D-03, -2.8D-03, r^2=-8.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.447788 54 O s 327 0.425183 122 O s
152 0.281737 55 O s 332 0.260710 123 O s
157 0.206232 56 C s 337 0.193120 124 C s

Vector 63 Occ=2.000000D+00 E=-1.370055D+00
MO Center= -1.4D-04, -1.2D-02, -1.2D-03, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 -0.446645 122 O s 147 0.422298 54 O s
332 -0.284858 123 O s 152 0.266805 55 O s
337 -0.207110 124 C s 157 0.193752 56 C s

Vector 64 Occ=2.000000D+00 E=-1.362873D+00
MO Center= 1.4D-03, 4.9D-04, -1.5D-03, r^2=-7.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.623351 71 O s 197 0.377616 72 O s
202 0.279189 73 C s 191 -0.177965 71 O s

Vector 65 Occ=2.000000D+00 E=-1.294696D+00
MO Center= -7.3D-01, -1.1D+00, -4.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.588615 105 O s 287 -0.578155 106 O s
281 -0.164311 105 O s 286 0.163809 106 O s
277 0.162395 104 C s

Vector 66 Occ=2.000000D+00 E=-1.278469D+00
MO Center= 6.4D-02, -3.7D-01, 1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.643863 21 O s 57 -0.492981 20 O s
61 -0.183276 21 O s 68 0.161713 22 C px

Vector 67 Occ=2.000000D+00 E=-1.275977D+00
MO Center= -2.4D+00, 1.3D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.645150 38 O s 102 -0.491429 37 O s
106 -0.183645 38 O s 114 -0.159393 39 C py

Vector 68 Occ=2.000000D+00 E=-1.272117D+00
MO Center= 4.6D-02, 1.1D-03, -2.4D-02, r^2= 9.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.648661 4 O s 12 -0.489075 3 O s
16 -0.184672 4 O s 23 0.160242 5 C px
22 0.151172 5 C s

Vector 69 Occ=2.000000D+00 E=-1.269252D+00
MO Center= -1.7D-03, -1.0D-01, 5.5D-02, r^2=-3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.645389 89 O s 237 -0.494420 88 O s
248 0.184906 90 C px 241 -0.183752 89 O s

Vector 70 Occ=2.000000D+00 E=-1.265367D+00
MO Center= 2.1D-01, -5.0D-01, 2.0D-01, r^2=-3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.635303 55 O s 147 -0.487511 54 O s
160 0.192299 56 C pz 151 -0.180844 55 O s

Vector 71 Occ=2.000000D+00 E=-1.264820D+00
MO Center= 8.1D-01, -1.5D-01, -1.6D-01, r^2=-1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 0.636911 123 O s 327 -0.486076 122 O s
331 -0.181303 123 O s 338 0.154835 124 C px

Vector 72 Occ=2.000000D+00 E=-1.256138D+00
MO Center= 2.9D-02, 5.7D-01, -3.8D-01, r^2=-5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 0.652358 72 O s 192 -0.483573 71 O s
196 -0.185754 72 O s 202 0.153882 73 C s

Vector 73 Occ=2.000000D+00 E=-1.044314D+00
MO Center= 1.4D-02, 2.3D-01, 2.0D-02, r^2= 6.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.451820 24 C s 47 0.294745 18 C s
72 0.279121 23 C s 76 -0.166150 24 C s
62 -0.164223 21 O s

Vector 74 Occ=2.000000D+00 E=-1.041621D+00
MO Center= -9.4D-02, -1.1D-01, 6.0D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.454122 109 C s 272 0.295370 103 C s
297 0.290792 108 C s 301 -0.167114 109 C s
287 -0.155514 106 O s

Vector 75 Occ=2.000000D+00 E=-1.040436D+00
MO Center= -5.3D-02, -4.2D-01, 4.6D-01, r^2=-2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.457158 41 C s 92 0.305576 35 C s
117 0.268161 40 C s 121 -0.167990 41 C s
107 -0.165269 38 O s

Vector 76 Occ=2.000000D+00 E=-1.039784D+00
MO Center= 1.1D-01, 4.1D-01, -2.8D-01, r^2=-5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.453472 7 C s 2 0.303895 1 C s
27 0.276365 6 C s 31 -0.166933 7 C s
17 -0.164414 4 O s

Vector 77 Occ=2.000000D+00 E=-1.038705D+00
MO Center= 3.2D-04, -7.6D-02, 3.0D-01, r^2=-6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.459800 92 C s 227 0.298562 86 C s
252 0.285348 91 C s 256 -0.168898 92 C s
242 -0.166221 89 O s

Vector 78 Occ=2.000000D+00 E=-1.032900D+00
MO Center= 9.8D-05, 1.1D-01, 4.5D-02, r^2=-1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.453918 58 C s 137 0.298673 52 C s
162 0.279297 57 C s 166 -0.167029 58 C s
152 -0.164634 55 O s

Vector 79 Occ=2.000000D+00 E=-1.030800D+00
MO Center= -1.7D-02, -1.6D-01, 2.6D-01, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.455842 126 C s 317 0.293897 120 C s
342 0.285312 125 C s 346 -0.167580 126 C s
332 -0.165761 123 O s

Vector 80 Occ=2.000000D+00 E=-1.013625D+00
MO Center= -3.8D-03, -2.9D-01, 6.6D-02, r^2=-5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.457409 75 C s 182 0.319488 69 C s
207 0.236709 74 C s 197 -0.168386 72 O s
211 -0.168150 75 C s

Vector 81 Occ=2.000000D+00 E=-9.493982D-01
MO Center= -9.2D-03, 3.8D-01, 5.0D-02, r^2=-6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.229572 31 H s 88 -0.225035 32 H s
75 0.219105 23 C pz 74 0.206715 23 C py
70 0.198014 22 C pz 49 0.184306 18 C py
79 -0.158124 24 C py 34 0.153258 7 C py

Vector 82 Occ=2.000000D+00 E=-9.259858D-01
MO Center= 1.3D-03, -2.1D-02, 1.7D-01, r^2=-3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.514471 19 C s 60 -0.251277 20 O pz
67 -0.221388 22 C s 72 0.214400 23 C s
51 -0.173005 19 C s 57 -0.163352 20 O s
83 0.150589 27 H s

Vector 83 Occ=2.000000D+00 E=-9.236787D-01
MO Center= 1.4D-01, -2.2D-01, 3.2D-02, r^2=-1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.523767 36 C s 105 -0.240818 37 O pz
112 -0.219838 39 C s 117 0.187110 40 C s
96 -0.176104 36 C s 102 -0.169242 37 O s
128 0.153920 44 H s

Vector 84 Occ=2.000000D+00 E=-9.213849D-01
MO Center= 5.5D-02, -4.2D-01, 4.1D-01, r^2=-4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.516727 104 C s 284 -0.252968 105 O py
292 -0.227533 107 C s 297 0.224482 108 C s
276 -0.173673 104 C s 282 -0.162208 105 O s
308 0.151095 112 H s

Vector 85 Occ=2.000000D+00 E=-9.203404D-01
MO Center= 7.6D-02, 2.7D-01, 5.4D-02, r^2=-1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.521852 2 C s 22 -0.223418 5 C s
27 0.214344 6 C s 6 -0.175384 2 C s
12 -0.165119 3 O s 13 -0.164490 3 O px
38 0.152494 10 H s

Vector 86 Occ=2.000000D+00 E=-9.173447D-01
MO Center= 6.7D-02, -2.0D-01, -2.3D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.513433 87 C s 252 0.229282 91 C s
247 -0.223640 90 C s 239 0.211180 88 O py
231 -0.172620 87 C s 237 -0.158669 88 O s
263 0.151248 95 H s

Vector 87 Occ=2.000000D+00 E=-9.132730D-01
MO Center= -6.4D-02, 4.8D-01, -4.6D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.521924 53 C s 148 0.223588 54 O px
157 -0.224247 56 C s 162 0.218763 57 C s
141 -0.175477 53 C s 147 -0.164364 54 O s
173 0.152651 61 H s

Vector 88 Occ=2.000000D+00 E=-9.108220D-01
MO Center= 9.3D-01, -5.5D-01, -4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 0.516909 121 C s 330 0.257974 122 O pz
342 0.229436 125 C s 337 -0.227199 124 C s
321 -0.173752 121 C s 327 -0.158597 122 O s

Vector 89 Occ=2.000000D+00 E=-9.054505D-01
MO Center= 9.3D-02, 1.6D-01, 2.3D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.547894 70 C s 193 -0.263297 71 O px
202 -0.218224 73 C s 192 -0.185870 71 O s
186 -0.184061 70 C s 218 0.163235 78 H s
207 0.158005 74 C s 219 0.151859 79 H s
220 0.150768 80 H s

Vector 90 Occ=2.000000D+00 E=-8.939375D-01
MO Center= 2.6D-03, 4.6D-02, -1.1D+00, r^2=-1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.436715 18 C s 72 -0.390726 23 C s
92 -0.150830 35 C s

Vector 91 Occ=2.000000D+00 E=-8.915102D-01
MO Center= -9.3D-02, -5.6D-01, 1.2D-01, r^2=-6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.463145 103 C s 297 -0.407983 108 C s
271 -0.158890 103 C s 305 0.150014 109 C pz

Vector 92 Occ=2.000000D+00 E=-8.894318D-01
MO Center= -5.3D-01, 3.7D-01, 6.3D-01, r^2=-5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.471200 1 C s 27 -0.421503 6 C s
1 -0.161285 1 C s

Vector 93 Occ=2.000000D+00 E=-8.877198D-01
MO Center= -3.4D-02, 4.1D-02, 1.8D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.464483 86 C s 252 -0.411014 91 C s
226 -0.159294 86 C s 258 -0.150314 92 C px

Vector 94 Occ=2.000000D+00 E=-8.869184D-01
MO Center= 9.3D-03, -1.8D-01, -2.6D-01, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.443645 35 C s 117 -0.400560 40 C s
124 0.162906 41 C py 47 0.152038 18 C s
91 -0.151651 35 C s

Vector 95 Occ=2.000000D+00 E=-8.807778D-01
MO Center= -8.7D-02, -1.9D-02, 3.4D-01, r^2=-4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.460927 52 C s 162 -0.414520 57 C s
136 -0.158115 52 C s

Vector 96 Occ=2.000000D+00 E=-8.787977D-01
MO Center= -8.6D-01, 2.7D-01, 2.2D-01, r^2=-4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.464663 120 C s 342 -0.417987 125 C s
316 -0.159510 120 C s

Vector 97 Occ=2.000000D+00 E=-8.645253D-01
MO Center= 8.2D-01, -3.5D+00, 1.6D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.463341 69 C s 207 -0.419607 74 C s
223 -0.164518 83 H s 181 -0.158289 69 C s
214 -0.156591 75 C py

Vector 98 Occ=2.000000D+00 E=-8.103382D-01
MO Center= 3.0D-03, -1.3D-02, -6.6D-02, r^2=-6.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.288514 24 C s 47 -0.254824 18 C s
72 -0.245758 23 C s 67 0.215395 22 C s
52 0.182118 19 C s 70 0.178978 22 C pz
57 -0.170303 20 O s 62 -0.151681 21 O s

Vector 99 Occ=2.000000D+00 E=-8.064103D-01
MO Center= -9.1D-02, -2.4D-02, -9.5D-02, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.293878 109 C s 272 -0.253452 103 C s
297 -0.251958 108 C s 292 0.230335 107 C s
277 0.190778 104 C s 282 -0.178005 105 O s
287 -0.164386 106 O s 294 0.165168 107 C py

Vector 100 Occ=2.000000D+00 E=-8.047553D-01
MO Center= 4.7D-01, -1.1D-01, 1.3D-01, r^2=-3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.263700 41 C s 117 0.248613 40 C s
92 0.222933 35 C s 112 -0.205063 39 C s
97 -0.173146 36 C s 115 -0.168171 39 C pz
102 0.162269 37 O s

Vector 101 Occ=2.000000D+00 E=-8.044743D-01
MO Center= 5.6D-01, 1.0D+00, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.315855 7 C s 27 -0.278055 6 C s
2 -0.264042 1 C s 22 0.229739 5 C s
7 0.203365 2 C s 12 -0.184994 3 O s
17 -0.159627 4 O s 25 0.159352 5 C pz

Vector 102 Occ=2.000000D+00 E=-8.035317D-01
MO Center= -4.7D-01, -1.4D+00, -5.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.284645 92 C s 227 -0.247470 86 C s
252 -0.239781 91 C s 247 0.202319 90 C s
232 0.182923 87 C s 249 -0.168355 90 C py
237 -0.164063 88 O s

Vector 103 Occ=2.000000D+00 E=-7.964115D-01
MO Center= 9.7D-01, 2.7D-01, 6.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.317554 58 C s 137 -0.276345 52 C s
162 -0.272774 57 C s 157 0.234053 56 C s
142 0.203868 53 C s 158 -0.195968 56 C px
147 -0.185544 54 O s 168 0.168293 58 C px
152 -0.163470 55 O s

Vector 104 Occ=2.000000D+00 E=-7.944291D-01
MO Center= 2.5D+00, -1.4D+00, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.320708 126 C s 317 -0.287485 120 C s
342 -0.266951 125 C s 337 0.235447 124 C s
322 0.206951 121 C s 327 -0.186643 122 O s
340 -0.172491 124 C pz 332 -0.165884 123 O s

Vector 105 Occ=2.000000D+00 E=-7.826357D-01
MO Center= -1.3D+00, -1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.308215 75 C s 207 0.301562 74 C s
182 0.253207 69 C s 202 -0.253498 73 C s
187 -0.196157 70 C s 192 0.192254 71 O s
203 -0.183231 73 C px 197 0.170136 72 O s
213 0.159717 75 C px

Vector 106 Occ=2.000000D+00 E=-6.951371D-01
MO Center= -2.9D-01, -4.6D-01, -4.3D+00, r^2=-3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 0.314554 107 C s 287 -0.276157 106 O s
284 0.262252 105 O py 282 -0.232954 105 O s
302 -0.188552 109 C s 67 0.158650 22 C s

Vector 107 Occ=2.000000D+00 E=-6.919315D-01
MO Center= -6.3D-01, 2.3D-01, -1.8D+00, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.301566 22 C s 60 0.248261 20 O pz
62 -0.239991 21 O s 57 -0.230196 20 O s
58 0.200850 20 O px 77 -0.195847 24 C s
55 -0.190749 19 C pz 292 -0.174553 107 C s
287 0.158253 106 O s 284 -0.151274 105 O py

Vector 108 Occ=2.000000D+00 E=-6.899199D-01
MO Center= -1.8D+00, 2.5D-01, 5.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.318328 39 C s 107 -0.255861 38 O s
102 -0.246782 37 O s 100 -0.237125 36 C pz
104 -0.236095 37 O py 105 0.230248 37 O pz
122 -0.210632 41 C s 103 0.156440 37 O px
135 -0.156218 51 H s 129 0.150681 45 H s

Vector 109 Occ=2.000000D+00 E=-6.876430D-01
MO Center= -3.1D-01, -1.2D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.348872 3 O px 22 0.343567 5 C s
17 -0.274432 4 O s 10 -0.268497 2 C pz
12 -0.262378 3 O s 32 -0.222608 7 C s
45 -0.167225 17 H s 39 0.159499 11 H s
14 -0.154143 3 O py

Vector 110 Occ=2.000000D+00 E=-6.849286D-01
MO Center= -1.4D+00, 4.5D-01, 4.0D-01, r^2=-2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.339204 90 C s 238 0.318165 88 O px
242 -0.268958 89 O s 234 0.259881 87 C py
237 -0.254603 88 O s 257 -0.214491 92 C s
239 -0.168724 88 O py 270 -0.168367 102 H s
243 -0.156306 89 O px 264 0.154097 96 H s

Vector 111 Occ=2.000000D+00 E=-6.810408D-01
MO Center= -6.1D-01, 2.4D-01, 2.4D-03, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 0.308945 56 C s 150 0.297177 54 O pz
152 -0.247279 55 O s 143 0.239806 53 C px
147 -0.234307 54 O s 167 -0.195308 58 C s
148 -0.171603 54 O px 180 -0.153339 68 H s
337 0.153449 124 C s

Vector 112 Occ=2.000000D+00 E=-6.784688D-01
MO Center= -2.0D+00, 5.4D-01, 4.8D-01, r^2=-4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.311745 122 O pz 337 -0.306756 124 C s
332 0.245322 123 O s 327 0.239844 122 O s
323 -0.206108 121 C px 347 0.201339 126 C s
157 0.151446 56 C s

Vector 113 Occ=2.000000D+00 E=-6.714448D-01
MO Center= 5.1D-02, -2.0D-01, -9.8D-02, r^2=-1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.325305 73 C s 193 0.319215 71 O px
197 -0.263021 72 O s 192 -0.257250 71 O s
212 -0.221996 75 C s 195 0.202379 71 O pz
188 -0.196504 70 C px 190 0.172420 70 C pz
203 -0.165885 73 C px 219 0.163547 79 H s

Vector 114 Occ=2.000000D+00 E=-6.500336D-01
MO Center= 2.0D-01, 6.6D-02, -6.0D-02, r^2=-5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.241949 22 C pz 78 0.221386 24 C px
90 -0.215397 34 H s 59 0.202393 20 O py
65 0.193058 21 O pz 80 -0.181964 24 C pz
54 0.171794 19 C py

Vector 115 Occ=2.000000D+00 E=-6.487638D-01
MO Center= -2.3D-03, 1.2D-01, 3.3D-01, r^2=-2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 0.277670 107 C py 289 0.270184 106 O py
303 -0.255929 109 C px 315 -0.230474 119 H s
285 0.197201 105 O pz 280 0.183241 104 C pz
304 -0.161490 109 C py 298 -0.157382 108 C px

Vector 116 Occ=2.000000D+00 E=-6.453824D-01
MO Center= -2.1D-02, -7.8D-02, -9.1D-02, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.268443 39 C pz 104 0.242217 37 O py
123 0.238569 41 C px 135 -0.223492 51 H s
110 0.215749 38 O pz 99 0.186138 36 C py
125 -0.177547 41 C pz

Vector 117 Occ=2.000000D+00 E=-6.443936D-01
MO Center= -1.5D-01, -1.2D-01, 2.9D-01, r^2=-3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.221392 7 C py 45 -0.219456 17 H s
23 0.208123 5 C px 25 0.190890 5 C pz
35 -0.178175 7 C pz 10 0.167178 2 C pz
20 0.156097 4 O pz 13 -0.153529 3 O px
14 0.151191 3 O py

Vector 118 Occ=2.000000D+00 E=-6.420403D-01
MO Center= -3.9D-02, 2.6D-01, -1.4D-03, r^2=-2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.271539 90 C py 238 0.267073 88 O px
260 -0.243096 92 C pz 270 0.226950 102 H s
244 0.210056 89 O py 233 0.185799 87 C px
259 -0.184708 92 C py

Vector 119 Occ=2.000000D+00 E=-6.372333D-01
MO Center= -1.2D-02, -3.0D-02, 2.8D-01, r^2=-1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.254352 56 C px 150 0.222182 54 O pz
180 0.219714 68 H s 169 -0.207776 58 C py
153 0.201975 55 O px 168 -0.179245 58 C px
145 0.173778 53 C pz

Vector 120 Occ=2.000000D+00 E=-6.354683D-01
MO Center= 3.6D-03, -2.5D-01, -2.0D-01, r^2=-1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.255300 124 C pz 349 0.230333 126 C py
360 0.215401 136 H s 328 0.205528 122 O px
323 0.202875 121 C px 335 0.194636 123 O pz
330 -0.156567 122 O pz

Vector 121 Occ=2.000000D+00 E=-6.245652D-01
MO Center= -9.5D-02, -1.2D-01, -4.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -0.255599 73 C px 194 0.245987 71 O py
215 -0.242970 75 C pz 225 0.234621 85 H s
189 0.219583 70 C py 198 -0.205537 72 O px
213 0.183560 75 C px

Vector 122 Occ=2.000000D+00 E=-6.215504D-01
MO Center= -5.9D-01, 1.6D-02, 1.4D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.259797 19 C px 58 0.247778 20 O px
54 0.237477 19 C py 59 0.230741 20 O py
84 0.230457 28 H s 85 -0.193476 29 H s

Vector 123 Occ=2.000000D+00 E=-6.182551D-01
MO Center= 6.2D-01, -2.7D-01, -4.2D-01, r^2=-1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.296625 104 C px 283 0.290024 105 O px
309 -0.243636 113 H s 285 -0.227158 105 O pz
280 -0.207926 104 C pz 240 0.194476 88 O pz
310 0.195297 114 H s 235 0.186775 87 C pz
288 0.178985 106 O px 295 -0.159615 107 C pz

Vector 124 Occ=2.000000D+00 E=-6.153633D-01
MO Center= 1.2D-01, -1.4D-01, 9.2D-01, r^2=-1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.352394 37 O px 98 0.350509 36 C px
129 0.247808 45 H s 130 -0.206746 46 H s
113 0.165219 39 C px 104 0.158447 37 O py

Vector 125 Occ=2.000000D+00 E=-6.108210D-01
MO Center= 2.4D-02, 1.6D-01, 2.2D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.297355 54 O py 144 0.294007 53 C py
329 -0.258139 122 O py 324 -0.236078 121 C py
174 0.206546 62 H s 159 0.172977 56 C py
175 -0.165389 63 H s 354 0.156627 130 H s

Vector 126 Occ=2.000000D+00 E=-6.093612D-01
MO Center= 1.4D-01, 9.3D-01, 2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.279353 3 O py 9 0.243904 2 C py
39 0.215192 11 H s 8 0.201954 2 C px
40 -0.180947 12 H s 24 0.178503 5 C py
13 0.173580 3 O px

Vector 127 Occ=2.000000D+00 E=-6.086235D-01
MO Center= 1.6D-01, 1.2D-01, 3.6D-01, r^2=-1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.300203 88 O pz 235 0.282637 87 C pz
264 0.187088 96 H s 283 -0.183615 105 O px
250 0.163263 90 C pz 265 -0.160568 97 H s
278 -0.157248 104 C px

Vector 128 Occ=2.000000D+00 E=-5.987742D-01
MO Center= -1.6D-01, -2.5D-02, 3.3D-01, r^2=-1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.312965 106 O s 279 0.286282 104 C py
288 0.247323 106 O px 284 -0.238532 105 O py
285 -0.209534 105 O pz 308 -0.191890 112 H s
295 -0.184626 107 C pz 293 -0.179381 107 C px
290 0.159658 106 O pz

Vector 129 Occ=2.000000D+00 E=-5.975900D-01
MO Center= 5.6D-01, -5.4D-01, 2.9D-01, r^2=-2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 0.301330 121 C py 329 0.302367 122 O py
149 0.235372 54 O py 144 0.210459 53 C py
354 -0.204457 130 H s 355 0.180602 131 H s
339 0.150193 124 C py

Vector 130 Occ=2.000000D+00 E=-5.962139D-01
MO Center= 1.7D-02, 1.4D-01, 1.8D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.292917 70 C pz 195 0.291312 71 O pz
219 0.234119 79 H s 189 -0.209895 70 C py
194 -0.198482 71 O py 220 -0.190415 80 H s
240 0.183490 88 O pz 235 0.155854 87 C pz

Vector 131 Occ=2.000000D+00 E=-5.951088D-01
MO Center= -7.7D-03, 5.8D-02, -3.7D-01, r^2=-8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.242880 19 C pz 59 -0.225239 20 O py
83 -0.213026 27 H s 62 -0.198080 21 O s
54 -0.194377 19 C py 60 -0.190242 20 O pz
78 0.184684 24 C px 74 0.175965 23 C py
48 0.172114 18 C px 81 -0.172417 25 H s

Vector 132 Occ=2.000000D+00 E=-5.910682D-01
MO Center= -2.6D-01, 2.2D-01, 7.1D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.255810 37 O pz 99 0.248126 36 C py
128 0.213586 44 H s 107 0.200298 38 O s
100 -0.175484 36 C pz 123 -0.170579 41 C px
119 -0.166402 40 C py 126 0.159406 42 H s

Vector 133 Occ=2.000000D+00 E=-5.907980D-01
MO Center= 4.3D-01, 8.7D-01, -3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.261056 3 O pz 9 0.222312 2 C py
38 0.179446 10 H s 33 -0.175457 7 C px
3 -0.174152 1 C px 17 0.169688 4 O s
29 -0.168431 6 C py 36 0.159534 8 H s
8 -0.152308 2 C px

Vector 134 Occ=2.000000D+00 E=-5.879236D-01
MO Center= -8.1D-01, -8.7D-01, -5.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.294253 88 O py 233 0.279319 87 C px
228 0.213997 86 C px 263 -0.215037 95 H s
242 -0.200752 89 O s 261 -0.184989 93 H s
253 -0.182468 91 C px 260 0.168656 92 C pz
268 -0.162032 100 H s

Vector 135 Occ=2.000000D+00 E=-5.857360D-01
MO Center= 8.5D-01, -6.2D-02, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 -0.207042 54 O px 144 0.200890 53 C py
325 0.162545 121 C pz 145 -0.153214 53 C pz

Vector 136 Occ=2.000000D+00 E=-5.796003D-01
MO Center= 7.0D-01, -6.8D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 -0.207317 122 O px 325 0.202105 121 C pz
332 0.163959 123 O s 288 -0.151905 106 O px
353 0.150403 129 H s

Vector 137 Occ=2.000000D+00 E=-5.781998D-01
MO Center= 3.0D-02, -5.0D-01, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.229899 106 O px 287 -0.196516 106 O s
280 0.192378 104 C pz 300 -0.190324 108 C pz
275 0.187519 103 C pz 313 0.181739 117 H s
148 0.170108 54 O px 310 -0.168884 114 H s
303 0.151628 109 C px 306 0.150031 110 H s

Vector 138 Occ=2.000000D+00 E=-5.732105D-01
MO Center= -3.0D-01, 7.5D-01, 1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.259189 21 O s 74 0.241610 23 C py
60 0.217689 20 O pz 49 -0.204331 18 C py
63 0.202860 21 O px 88 -0.203667 32 H s
79 0.201844 24 C py 55 -0.179816 19 C pz
69 0.153831 22 C py

Vector 139 Occ=2.000000D+00 E=-5.724520D-01
MO Center= 2.6D+00, -2.4D+00, -4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.273892 70 C px 218 -0.224920 78 H s
197 -0.221947 72 O s 193 -0.214545 71 O px
194 0.215429 71 O py 215 0.181410 75 C pz
189 0.164269 70 C py 216 -0.161603 76 H s
185 0.154615 69 C pz

Vector 140 Occ=2.000000D+00 E=-5.687036D-01
MO Center= -1.6D+00, -1.1D+00, 8.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -0.243393 38 O s 94 0.231423 35 C py
105 -0.208430 37 O pz 133 0.192695 49 H s
114 -0.183514 39 C py 100 0.180954 36 C pz
119 -0.179436 40 C py 108 -0.170820 38 O px
126 0.162078 42 H s

Vector 141 Occ=2.000000D+00 E=-5.678770D-01
MO Center= -3.8D-01, -1.0D+00, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.222916 89 O s 239 0.215550 88 O py
268 0.172618 100 H s 248 0.163739 90 C px
234 -0.159702 87 C py 254 0.157144 91 C py
263 -0.155997 95 H s 233 0.150462 87 C px

Vector 142 Occ=2.000000D+00 E=-5.666986D-01
MO Center= -8.3D-02, 1.2D-01, 1.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.243860 4 O s 8 0.229432 2 C px
43 0.209865 15 H s 30 -0.196306 6 C pz
15 -0.193389 3 O pz 20 0.186980 4 O pz
5 0.170892 1 C pz 14 0.160697 3 O py
35 -0.158973 7 C pz 36 0.158898 8 H s

Vector 143 Occ=2.000000D+00 E=-5.614803D-01
MO Center= -1.2D+00, -3.9D-01, -2.0D+00, r^2=-1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.230392 55 O s 148 0.216132 54 O px
178 0.208141 66 H s 164 -0.194672 57 C py
140 -0.189001 52 C pz 143 -0.173877 53 C px
160 0.167657 56 C pz 169 -0.161435 58 C py
163 0.153600 57 C px 145 0.151791 53 C pz

Vector 144 Occ=2.000000D+00 E=-5.588126D-01
MO Center= -3.1D-02, 6.4D-02, 1.7D-01, r^2=-1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 0.254375 123 O s 318 0.199099 120 C px
325 0.197909 121 C pz 358 -0.195679 134 H s
333 0.188426 123 O px 343 -0.184762 125 C px
330 -0.168810 122 O pz 344 -0.156483 125 C py

Vector 145 Occ=2.000000D+00 E=-5.561069D-01
MO Center= -2.1D-02, -3.8D-01, -4.3D-01, r^2=-5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.274435 112 H s 279 -0.232320 104 C py
280 0.181529 104 C pz 288 0.162150 106 O px
300 0.160090 108 C pz 278 0.158295 104 C px

Vector 146 Occ=2.000000D+00 E=-5.518169D-01
MO Center= -1.8D-01, 1.2D-01, -3.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.253916 21 O s 63 0.246245 21 O px
83 -0.220711 27 H s 50 -0.208123 18 C pz
54 -0.179695 19 C py 82 -0.178263 26 H s
53 0.167353 19 C px 67 -0.164535 22 C s

Vector 147 Occ=2.000000D+00 E=-5.503022D-01
MO Center= 9.8D-02, 3.6D-01, -7.1D-01, r^2=-9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.241708 38 O s 99 -0.223486 36 C py
128 -0.208733 44 H s 95 -0.204496 35 C pz
109 -0.189354 38 O py 108 0.182819 38 O px
127 -0.172239 43 H s 112 -0.156752 39 C s
62 -0.152889 21 O s

Vector 148 Occ=2.000000D+00 E=-5.473936D-01
MO Center= -1.3D-01, -3.0D-01, -2.5D-01, r^2=-9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.237218 74 C py 184 -0.193517 69 C py
216 0.175333 76 H s 188 0.172945 70 C px
193 -0.173729 71 O px 197 -0.171473 72 O s
214 0.159573 75 C py

Vector 149 Occ=2.000000D+00 E=-5.471320D-01
MO Center= 4.0D-01, 7.7D-02, 8.6D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.326957 4 O s 38 -0.271718 10 H s
20 -0.263835 4 O pz 8 0.255541 2 C px
18 0.249019 4 O px 37 -0.241935 9 H s
22 -0.214672 5 C s 5 -0.196657 1 C pz
25 0.186565 5 C pz 3 -0.170050 1 C px

Vector 150 Occ=2.000000D+00 E=-5.439651D-01
MO Center= 1.1D-01, -1.9D-02, 8.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.318077 89 O s 233 0.302418 87 C px
243 0.269374 89 O px 263 -0.252621 95 H s
229 0.249087 86 C py 262 -0.223912 94 H s
247 -0.206419 90 C s 244 0.172199 89 O py
265 0.153421 97 H s 245 0.151230 89 O pz

Vector 151 Occ=2.000000D+00 E=-5.389710D-01
MO Center= 1.1D-01, -2.9D-01, 4.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.325792 53 C pz 155 0.325914 55 O pz
152 0.324169 55 O s 173 -0.277813 61 H s
138 0.249597 52 C px 172 -0.218362 60 H s
157 -0.209301 56 C s 175 0.154388 63 H s
153 0.153148 55 O px

Vector 152 Occ=2.000000D+00 E=-5.367428D-01
MO Center= -2.0D-01, 5.8D-01, 4.3D-01, r^2=-2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 0.331190 123 O s 333 0.318681 123 O px
353 -0.275202 129 H s 323 0.246441 121 C px
320 0.228008 120 C pz 337 -0.213134 124 C s
325 -0.209388 121 C pz 352 -0.200081 128 H s
338 -0.195534 124 C px 334 -0.191914 123 O py

Vector 153 Occ=2.000000D+00 E=-5.304353D-01
MO Center= -2.9D-01, -4.9D-01, -1.3D-01, r^2=-3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 0.324943 72 O s 200 0.286064 72 O pz
183 -0.273144 69 C px 218 -0.254340 78 H s
217 -0.235769 77 H s 189 0.226631 70 C py
199 0.224374 72 O py 202 -0.200313 73 C s
204 -0.170701 73 C py 220 0.166930 80 H s

Vector 154 Occ=2.000000D+00 E=-5.257133D-01
MO Center= -1.8D-01, -1.2D-01, -1.5D-01, r^2=-2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.234531 18 C px 50 0.205677 18 C pz
81 -0.205316 25 H s 75 -0.201449 23 C pz
89 0.195624 33 H s 64 -0.176435 21 O py
79 -0.170687 24 C py 87 -0.168385 31 H s
68 -0.153574 22 C px

Vector 155 Occ=2.000000D+00 E=-5.246678D-01
MO Center= -5.0D-01, 7.7D-01, -1.8D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -0.228195 103 C py 273 0.222870 103 C px
314 -0.205074 118 H s 306 0.203159 110 H s
299 0.166281 108 C py 305 0.163206 109 C pz

Vector 156 Occ=2.000000D+00 E=-5.215746D-01
MO Center= -2.1D-01, 1.1D-01, -9.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.344306 1 C px 44 0.261771 16 H s
36 -0.220567 8 H s 20 -0.212222 4 O pz
28 -0.207584 6 C px 17 0.198843 4 O s
30 -0.171293 6 C pz 42 -0.165354 14 H s
34 -0.150184 7 C py

Vector 157 Occ=2.000000D+00 E=-5.208029D-01
MO Center= 1.7D-01, 1.4D-01, 5.9D-01, r^2=-9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.264666 35 C px 134 0.227904 50 H s
109 -0.219427 38 O py 124 -0.204539 41 C py
95 0.196669 35 C pz 120 -0.194150 40 C pz
126 -0.184055 42 H s 107 0.180630 38 O s
274 -0.173420 103 C py 113 -0.163814 39 C px

Vector 158 Occ=2.000000D+00 E=-5.185174D-01
MO Center= -2.5D-02, -9.7D-02, 6.0D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -0.251744 91 C py 230 -0.231410 86 C pz
229 0.229864 86 C py 261 0.229241 93 H s
269 -0.228744 101 H s 258 -0.223703 92 C px
243 -0.219862 89 O px 242 -0.197696 89 O s
267 0.196898 99 H s 228 -0.183419 86 C px

Vector 159 Occ=2.000000D+00 E=-5.151823D-01
MO Center= 2.0D-01, -2.1D-01, -2.0D-01, r^2=-1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.225920 67 H s 139 0.189355 52 C py
140 0.179465 52 C pz 171 -0.169240 59 H s
163 0.161326 57 C px 273 -0.159485 103 C px
155 0.157656 55 O pz 298 0.156193 108 C px

Vector 160 Occ=2.000000D+00 E=-5.118869D-01
MO Center= 8.8D-02, 1.6D-02, -6.9D-02, r^2=-8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.238869 26 H s 86 0.233536 30 H s
73 0.226372 23 C px 48 -0.216759 18 C px
50 0.215814 18 C pz 89 -0.208186 33 H s
87 -0.151869 31 H s

Vector 161 Occ=2.000000D+00 E=-5.112700D-01
MO Center= 2.8D-01, 6.1D-03, 1.5D-01, r^2=-1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.285245 120 C py 359 -0.253249 135 H s
320 0.234919 120 C pz 333 -0.226328 123 O px
351 0.224200 127 H s 345 -0.219228 125 C pz
348 -0.180665 126 C px 357 0.174876 133 H s
332 -0.170751 123 O s 344 -0.154305 125 C py

Vector 162 Occ=2.000000D+00 E=-5.101843D-01
MO Center= 4.5D-01, -1.0D+00, 4.3D-02, r^2=-1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 -0.260828 108 C px 307 0.246214 111 H s
311 0.239063 115 H s 273 0.237616 103 C px
314 -0.212440 118 H s 274 0.198998 103 C py

Vector 163 Occ=2.000000D+00 E=-5.073626D-01
MO Center= 1.2D-01, -3.7D-01, -8.2D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.305820 9 H s 4 0.294210 1 C py
44 0.275317 16 H s 41 -0.269094 13 H s
29 -0.266867 6 C py 5 -0.244173 1 C pz
42 0.186282 14 H s

Vector 164 Occ=2.000000D+00 E=-5.043845D-01
MO Center= 1.3D-01, -6.3D-03, 2.6D-01, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 0.337555 91 C pz 266 0.305514 98 H s
262 0.296209 94 H s 230 -0.284822 86 C pz
269 -0.265576 101 H s 229 -0.257375 86 C py
267 -0.204883 99 H s

Vector 165 Occ=2.000000D+00 E=-5.040301D-01
MO Center= 6.6D-01, 4.6D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -0.251583 43 H s 93 0.238024 35 C px
118 -0.233685 40 C px 134 0.234036 50 H s
95 -0.221642 35 C pz 131 -0.206607 47 H s
82 0.168804 26 H s 50 0.166104 18 C pz
89 -0.155659 33 H s

Vector 166 Occ=2.000000D+00 E=-5.008779D-01
MO Center= 1.5D+00, -2.1D+00, 1.5D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.259831 69 C pz 224 0.225615 84 H s
216 -0.220833 76 H s 183 0.214485 69 C px
199 0.214472 72 O py 205 -0.179068 73 C pz
214 0.178868 75 C py 197 0.167007 72 O s

Vector 167 Occ=2.000000D+00 E=-4.982376D-01
MO Center= 2.2D-01, -1.3D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 0.289158 60 H s 164 0.280734 57 C py
176 0.272640 64 H s 138 -0.262625 52 C px
179 -0.248434 67 H s 139 -0.235067 52 C py
177 -0.173641 65 H s

Vector 168 Occ=2.000000D+00 E=-4.968963D-01
MO Center= 2.0D+00, 3.8D-01, -1.5D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.299032 116 H s 289 0.279261 106 O py
299 0.249813 108 C py 344 0.213284 125 C py
352 -0.195792 128 H s 356 -0.196456 132 H s
319 -0.177187 120 C py 300 0.174092 108 C pz
359 0.174091 135 H s 294 0.164986 107 C py

Vector 169 Occ=2.000000D+00 E=-4.962640D-01
MO Center= 1.9D+00, -6.8D-01, -2.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -0.257829 125 C py 312 0.247349 116 H s
352 0.241666 128 H s 356 0.239205 132 H s
289 0.237689 106 O py 319 0.205446 120 C py
359 -0.203119 135 H s 299 0.197077 108 C py
357 -0.186111 133 H s 320 -0.174248 120 C pz

Vector 170 Occ=2.000000D+00 E=-4.854199D-01
MO Center= 7.1D-01, -1.0D+00, -6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.166372 22 C py 217 0.152955 77 H s
59 0.150543 20 O py

Vector 171 Occ=2.000000D+00 E=-4.839469D-01
MO Center= 3.0D-01, -1.6D+00, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.231871 77 H s 42 0.229159 14 H s
30 0.221082 6 C pz 185 0.219569 69 C pz
224 0.218309 84 H s 183 -0.193776 69 C px
210 -0.174303 74 C pz 221 -0.166242 81 H s
24 -0.154838 5 C py

Vector 172 Occ=2.000000D+00 E=-4.833600D-01
MO Center= 2.5D-01, -7.0D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.243349 14 H s 30 0.228443 6 C pz
254 0.182915 91 C py 267 -0.172000 99 H s

Vector 173 Occ=2.000000D+00 E=-4.828865D-01
MO Center= 7.4D-02, -1.9D+00, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.322087 91 C py 267 -0.292276 99 H s
243 -0.207531 89 O px 250 0.190568 90 C pz
268 0.180440 100 H s 249 0.171738 90 C py
259 -0.157921 92 C py 263 0.152255 95 H s
264 -0.151806 96 H s

Vector 174 Occ=2.000000D+00 E=-4.825358D-01
MO Center= 1.2D-01, -7.0D-01, 3.4D-01, r^2=-2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.374243 40 C pz 132 0.341141 48 H s
133 -0.202048 49 H s 109 -0.169324 38 O py
115 0.167290 39 C pz 113 -0.155984 39 C px
98 0.154749 36 C px 125 -0.151098 41 C pz

Vector 175 Occ=2.000000D+00 E=-4.801830D-01
MO Center= 6.6D-01, -1.5D+00, 8.5D-01, r^2=-5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 0.194910 107 C px 288 0.164602 106 O px
295 -0.162001 107 C pz 311 0.161964 115 H s
314 0.160247 118 H s 273 -0.157592 103 C px
298 -0.156732 108 C px 307 -0.151347 111 H s

Vector 176 Occ=2.000000D+00 E=-4.791048D-01
MO Center= -2.0D-01, -8.1D-01, -2.8D-01, r^2=-4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -0.230813 40 C px 131 -0.220706 47 H s
108 0.214934 38 O px 113 0.202844 39 C px
163 0.201096 57 C px 130 0.196498 46 H s
177 -0.174833 65 H s 104 0.172405 37 O py
99 -0.168090 36 C py 114 0.156690 39 C py

Vector 177 Occ=2.000000D+00 E=-4.771830D-01
MO Center= 1.1D-01, 4.8D-01, 1.1D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.219247 13 H s 24 -0.208994 5 C py
4 0.197929 1 C py 29 0.197158 6 C py
18 -0.195836 4 O px 40 -0.189242 12 H s
25 -0.180136 5 C pz 43 -0.180376 15 H s
44 0.163753 16 H s 37 -0.159314 9 H s

Vector 178 Occ=2.000000D+00 E=-4.767463D-01
MO Center= -1.6D-01, -3.6D-01, -2.9D-01, r^2=-1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305018 133 H s 335 -0.244589 123 O pz
345 -0.243338 125 C pz 343 -0.231594 125 C px
340 -0.223303 124 C pz 358 -0.191119 134 H s
339 0.179895 124 C py 353 -0.168076 129 H s
354 0.164871 130 H s 324 -0.163898 121 C py

Vector 179 Occ=2.000000D+00 E=-4.756162D-01
MO Center= -4.6D-02, 3.4D-01, 4.7D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.323326 57 C px 177 -0.295734 65 H s
159 0.181128 56 C py 178 0.175980 66 H s
158 0.162460 56 C px 118 0.154863 40 C px

Vector 180 Occ=2.000000D+00 E=-4.754121D-01
MO Center= -2.2D-01, 2.4D-01, -6.9D-02, r^2=-6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 0.255815 91 C pz 250 -0.246704 90 C pz
266 0.234235 98 H s 245 -0.224629 89 O pz
249 0.215949 90 C py 265 -0.214317 97 H s
230 0.202167 86 C pz 262 -0.199306 94 H s
269 0.187712 101 H s 244 0.182842 89 O py

Vector 181 Occ=2.000000D+00 E=-4.711140D-01
MO Center= -1.1D-01, 5.7D-02, 2.0D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.253173 56 C py 164 -0.248903 57 C py
176 -0.243924 64 H s 175 0.217043 63 H s
158 -0.215151 56 C px 172 0.205340 60 H s
154 0.201026 55 O py 153 -0.190969 55 O px
139 -0.188395 52 C py 179 -0.182702 67 H s

Vector 182 Occ=2.000000D+00 E=-4.688472D-01
MO Center= -1.2D-01, 3.5D-02, 1.6D-01, r^2=-1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.242980 124 C py 344 -0.242896 125 C py
334 0.241137 123 O py 356 0.230737 132 H s
352 -0.223319 128 H s 355 -0.219180 131 H s
359 0.200616 135 H s 338 0.198587 124 C px
319 -0.190211 120 C py 323 -0.189420 121 C px

Vector 183 Occ=2.000000D+00 E=-4.570283D-01
MO Center= 2.6D-01, -1.2D-01, 3.5D-02, r^2=-8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.294653 74 C py 204 -0.246307 73 C py
205 0.230802 73 C pz 200 0.209419 72 O pz
222 -0.210357 82 H s 195 0.201592 71 O pz
208 -0.187086 74 C px 219 -0.187940 79 H s
199 -0.183602 72 O py 223 0.179701 83 H s

Vector 184 Occ=2.000000D+00 E=-4.534674D-01
MO Center= 4.3D-01, -3.0D+00, 2.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.405611 82 H s 208 0.330803 74 C px
221 -0.276432 81 H s 210 -0.265686 74 C pz
198 0.243651 72 O px 203 0.222728 73 C px
194 -0.192034 71 O py 189 0.153683 70 C py
218 -0.150566 78 H s

Vector 185 Occ=2.000000D+00 E=-4.470333D-01
MO Center= 5.9D-03, 2.4D-01, 4.9D-02, r^2=-1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.321184 25 H s 78 0.272312 24 C px
74 0.257675 23 C py 73 -0.244171 23 C px
80 0.222550 24 C pz 79 -0.214557 24 C py
75 -0.209702 23 C pz 88 -0.204015 32 H s
49 0.191406 18 C py 48 -0.189993 18 C px

Vector 186 Occ=2.000000D+00 E=-4.433011D-01
MO Center= -2.0D-01, -4.6D-01, -2.0D-01, r^2=-9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.332899 110 H s 304 0.300502 109 C py
299 -0.289380 108 C py 300 0.265656 108 C pz
274 -0.249285 103 C py 305 -0.213661 109 C pz
313 -0.198980 117 H s 303 -0.196921 109 C px
275 0.185670 103 C pz 298 0.161330 108 C px

Vector 187 Occ=2.000000D+00 E=-4.418741D-01
MO Center= -2.1D-02, 3.5D-02, 1.8D-01, r^2=-8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.388006 91 C px 258 -0.384011 92 C px
228 0.309836 86 C px 261 -0.305811 93 H s
268 0.198921 100 H s 33 0.161563 7 C px

Vector 188 Occ=2.000000D+00 E=-4.418079D-01
MO Center= -4.5D-02, -3.2D-03, 6.7D-02, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.325623 7 C px 28 -0.295653 6 C px
36 0.276560 8 H s 3 -0.226293 1 C px
253 -0.194431 91 C px 258 0.192775 92 C px
29 0.179183 6 C py 43 -0.175745 15 H s
228 -0.156145 86 C px 261 0.152782 93 H s

Vector 189 Occ=2.000000D+00 E=-4.405375D-01
MO Center= -5.6D-02, 2.8D-02, 1.5D-02, r^2=-4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.369081 40 C py 124 -0.322833 41 C py
126 0.309541 42 H s 94 0.247116 35 C py
123 0.213036 41 C px 133 -0.189084 49 H s
135 -0.177242 51 H s 118 -0.167509 40 C px
125 0.158416 41 C pz

Vector 190 Occ=2.000000D+00 E=-4.360429D-01
MO Center= 1.1D-01, -1.5D-01, -3.3D-01, r^2=-5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.291794 57 C pz 170 -0.290680 58 C pz
171 -0.235553 59 H s 140 0.227228 52 C pz

Vector 191 Occ=2.000000D+00 E=-4.338222D-01
MO Center= -3.1D-02, 1.4D-01, 5.4D-02, r^2=-1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.203695 127 H s 350 -0.197523 126 C pz
345 0.189874 125 C pz 343 -0.173726 125 C px
49 0.165543 18 C py 79 -0.163716 24 C py
90 0.162917 34 H s 320 0.154029 120 C pz
348 0.150545 126 C px

Vector 192 Occ=2.000000D+00 E=-4.327929D-01
MO Center= 4.3D-02, -2.6D-02, -3.0D-01, r^2=-2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.210404 18 C py 79 -0.207667 24 C py
90 0.196634 34 H s 59 0.165850 20 O py
275 -0.154358 103 C pz

Vector 193 Occ=2.000000D+00 E=-4.318141D-01
MO Center= 7.9D-01, -1.3D-03, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -0.261145 58 C pz 165 0.252413 57 C pz
275 0.219029 103 C pz 140 0.216823 52 C pz
171 -0.209854 59 H s 305 -0.199316 109 C pz
351 -0.158431 127 H s 178 0.154003 66 H s
315 0.153380 119 H s

Vector 194 Occ=2.000000D+00 E=-4.299850D-01
MO Center= -2.0D-01, 5.2D-01, 4.6D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -0.261390 51 H s 123 0.245449 41 C px
94 -0.219836 35 C py 124 0.192416 41 C py
131 -0.184448 47 H s 103 -0.177271 37 O px
133 0.177017 49 H s 118 -0.170069 40 C px
45 -0.164992 17 H s 34 0.161652 7 C py

Vector 195 Occ=2.000000D+00 E=-4.275444D-01
MO Center= -4.1D-01, -3.2D-01, 4.2D-01, r^2=-2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.332614 92 C pz 270 -0.303984 102 H s
240 -0.295843 88 O pz 250 -0.262163 90 C pz
245 -0.243903 89 O pz 230 -0.233191 86 C pz
266 -0.173389 98 H s 269 -0.173596 101 H s
265 -0.170309 97 H s 229 0.169394 86 C py

Vector 196 Occ=2.000000D+00 E=-4.205622D-01
MO Center= 3.3D-02, -4.3D-01, 5.6D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.262555 126 C py 318 -0.237498 120 C px
360 0.235028 136 H s 329 -0.225684 122 O py
169 0.195099 58 C py 339 -0.192353 124 C py
334 -0.190469 123 O py 348 0.188484 126 C px
149 -0.176479 54 O py 319 -0.176363 120 C py

Vector 197 Occ=2.000000D+00 E=-4.197747D-01
MO Center= -1.6D-02, -2.3D-01, 6.4D-02, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.289725 58 C py 180 -0.259219 68 H s
149 -0.238085 54 O py 139 -0.224091 52 C py
349 -0.217108 126 C py 360 -0.208384 136 H s
159 -0.198671 56 C py 154 -0.191184 55 O py
329 0.163011 122 O py 179 -0.159866 67 H s

Vector 198 Occ=2.000000D+00 E=-4.135594D-01
MO Center= -7.1D-02, -2.3D-02, 4.2D-01, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.303102 76 H s 213 -0.296763 75 C px
209 0.287232 74 C py 215 -0.264698 75 C pz
208 0.259867 74 C px 210 0.207530 74 C pz
214 -0.207620 75 C py 183 0.187227 69 C px
225 0.162504 85 H s 184 0.160517 69 C py

Vector 199 Occ=2.000000D+00 E=-4.067560D-01
MO Center= -6.9D-01, -2.3D-01, -7.9D-01, r^2=-2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.305626 69 C py 225 -0.301436 85 H s
214 -0.273460 75 C py 215 0.250658 75 C pz
221 -0.221419 81 H s 194 0.212074 71 O py
195 -0.211521 71 O pz 209 0.183570 74 C py
210 -0.173627 74 C pz 224 -0.163141 84 H s

Vector 200 Occ=2.000000D+00 E=-3.989105D-01
MO Center= -2.9D-02, 2.0D-01, 2.7D-02, r^2=-1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.478455 20 O px 59 -0.325310 20 O py
57 -0.318494 20 O s 63 0.279831 21 O px
68 -0.200418 22 C px 64 -0.193497 21 O py
60 -0.186619 20 O pz 83 0.171368 27 H s
84 -0.170820 28 H s 65 -0.169166 21 O pz

Vector 201 Occ=2.000000D+00 E=-3.967394D-01
MO Center= -3.1D-01, 2.4D-02, -7.0D-02, r^2=-1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -0.391893 37 O py 103 0.363612 37 O px
102 -0.315582 37 O s 105 -0.283412 37 O pz
108 0.228294 38 O px 110 -0.216713 38 O pz
109 -0.215390 38 O py 114 0.200733 39 C py
100 0.192711 36 C pz 125 -0.193511 41 C pz

Vector 202 Occ=2.000000D+00 E=-3.941230D-01
MO Center= -1.0D+00, -3.8D-01, 2.6D-01, r^2=-1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 0.586904 105 O pz 282 0.285921 105 O s
288 0.259540 106 O px 310 0.232482 114 H s
293 -0.230833 107 C px 280 -0.211416 104 C pz
283 0.177736 105 O px 209 -0.156414 74 C py
303 0.154893 109 C px 308 -0.155559 112 H s

Vector 203 Occ=2.000000D+00 E=-3.939682D-01
MO Center= 3.5D-02, -1.0D-01, 3.7D-02, r^2=-1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.500048 3 O pz 20 0.335242 4 O pz
13 -0.326444 3 O px 12 0.314802 3 O s
10 -0.233974 2 C pz 35 0.231652 7 C pz
25 -0.208159 5 C pz 23 0.167378 5 C px
38 -0.167461 10 H s 18 -0.165314 4 O px

Vector 204 Occ=2.000000D+00 E=-3.910969D-01
MO Center= -2.0D-02, 1.7D-01, 3.4D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.399937 88 O px 239 0.367134 88 O py
237 -0.310503 88 O s 244 0.267532 89 O py
240 0.234796 88 O pz 259 0.216382 92 C py
234 -0.214693 87 C py 243 0.210453 89 O px
248 -0.205148 90 C px 263 0.165280 95 H s

Vector 205 Occ=2.000000D+00 E=-3.866826D-01
MO Center= -1.3D+00, -3.4D-01, -8.2D-01, r^2=-1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.414031 54 O pz 148 0.307322 54 O px
147 -0.272017 54 O s 328 0.253538 122 O px
155 0.231385 55 O pz 153 0.217890 55 O px
160 -0.197814 56 C pz 168 0.191883 58 C px
143 -0.183081 53 C px 329 -0.158247 122 O py

Vector 206 Occ=2.000000D+00 E=-3.848301D-01
MO Center= 5.9D-01, 9.3D-02, -2.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.459666 122 O px 333 0.286251 123 O px
327 -0.268115 122 O s 150 -0.240106 54 O pz
329 -0.239751 122 O py 338 -0.205640 124 C px
323 -0.188740 121 C px 148 -0.186899 54 O px
348 0.184326 126 C px 147 0.164994 54 O s

Vector 207 Occ=2.000000D+00 E=-3.771774D-01
MO Center= -1.1D+00, -1.3D+00, 5.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.423841 71 O pz 194 0.402916 71 O py
192 -0.303690 71 O s 199 0.265910 72 O py
200 0.251706 72 O pz 205 -0.195527 73 C pz
204 -0.182378 73 C py 214 0.173919 75 C py
218 0.162283 78 H s 197 0.156041 72 O s

Vector 208 Occ=2.000000D+00 E=-3.722810D-01
MO Center= -5.0D+00, -1.1D+00, -5.4D+00, r^2=-2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.726331 106 O py 283 -0.478931 105 O px
304 0.199237 109 C py 294 -0.179041 107 C py
284 0.161832 105 O py

Vector 209 Occ=2.000000D+00 E=-3.345868D-01
MO Center= -2.5D+00, 3.8D+00, -1.1D+00, r^2=-2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.830280 21 O pz 58 0.337402 20 O px
80 0.229972 24 C pz 59 -0.168304 20 O py
63 0.155077 21 O px

Vector 210 Occ=2.000000D+00 E=-3.319838D-01
MO Center= -4.3D-01, 1.8D-01, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.749513 38 O pz 109 -0.378014 38 O py
103 0.275233 37 O px 104 -0.273816 37 O py
125 0.246718 41 C pz

Vector 211 Occ=2.000000D+00 E=-3.301781D-01
MO Center= -6.0D+00, 5.5D-01, -1.3D-01, r^2=-2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.475336 20 O py 64 -0.368618 21 O py
58 0.314162 20 O px 103 -0.287461 37 O px
104 -0.288405 37 O py 108 0.286542 38 O px
63 -0.272929 21 O px 110 0.166272 38 O pz
85 0.157301 29 H s

Vector 212 Occ=2.000000D+00 E=-3.283116D-01
MO Center= 9.6D-02, 4.2D-01, 9.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.581489 4 O px 19 -0.467353 4 O py
20 0.415246 4 O pz 13 0.323063 3 O px
35 0.233567 7 C pz 15 -0.190251 3 O pz

Vector 213 Occ=2.000000D+00 E=-3.258682D-01
MO Center= -9.5D-01, -3.1D+00, -9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.641785 89 O py 243 -0.529321 89 O px
238 -0.364377 88 O px 259 0.249481 92 C py

Vector 214 Occ=2.000000D+00 E=-3.249234D-01
MO Center= -4.1D+00, 1.7D-01, 4.5D-01, r^2=-6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.435870 37 O px 59 0.347382 20 O py
108 -0.336520 38 O px 104 0.321981 37 O py
64 -0.280174 21 O py 58 0.240530 20 O px
109 -0.236057 38 O py 63 -0.201917 21 O px
153 -0.178974 55 O px 130 0.154701 46 H s

Vector 215 Occ=2.000000D+00 E=-3.229546D-01
MO Center= -1.5D-01, -1.1D-01, -5.4D-02, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.592786 3 O py 19 -0.492589 4 O py
13 0.319163 3 O px 15 0.279569 3 O pz
18 -0.216680 4 O px 20 -0.198520 4 O pz
39 -0.198665 11 H s 40 0.192153 12 H s
24 -0.188548 5 C py

Vector 216 Occ=2.000000D+00 E=-3.213520D-01
MO Center= 2.8D+00, 5.6D-01, 3.6D+00, r^2=-8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.590399 55 O px 155 -0.381156 55 O pz
335 -0.350239 123 O pz 150 -0.334121 54 O pz
168 0.224857 58 C px 154 0.212335 55 O py

Vector 217 Occ=2.000000D+00 E=-3.209915D-01
MO Center= 3.7D+00, -1.8D+00, -5.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.742305 123 O pz 153 0.296095 55 O px
328 -0.242845 122 O px 330 0.195383 122 O pz
155 -0.185956 55 O pz 150 -0.169740 54 O pz
350 0.161905 126 C pz 348 0.160586 126 C px

Vector 218 Occ=2.000000D+00 E=-3.182970D-01
MO Center= -1.5D+00, -3.1D+00, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.638410 88 O pz 245 -0.514082 89 O pz
250 -0.219076 90 C pz 244 0.189723 89 O py
239 -0.187701 88 O py 265 0.185090 97 H s
264 -0.178120 96 H s 335 -0.176712 123 O pz
238 -0.161485 88 O px

Vector 219 Occ=2.000000D+00 E=-3.162247D-01
MO Center= 8.4D-01, -7.0D-02, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.537256 54 O py 154 -0.435484 55 O py
329 -0.411456 122 O py 334 0.327516 123 O py
328 -0.189861 122 O px 159 -0.188912 56 C py
153 0.164826 55 O px 333 0.151863 123 O px

Vector 220 Occ=2.000000D+00 E=-3.141656D-01
MO Center= 1.1D+00, -7.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.482287 122 O py 149 0.434910 54 O py
334 -0.401498 123 O py 154 -0.328301 55 O py
328 0.243470 122 O px 333 -0.202440 123 O px
339 -0.169231 124 C py 354 0.151154 130 H s

Vector 221 Occ=2.000000D+00 E=-3.130259D-01
MO Center= -4.4D-01, -3.1D+00, -1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.432973 105 O px 285 -0.373031 105 O pz
290 0.332378 106 O pz 198 0.321418 72 O px
293 -0.315593 107 C px 288 -0.298444 106 O px
289 0.221652 106 O py 209 -0.180927 74 C py
195 0.163240 71 O pz 309 0.161546 113 H s

Vector 222 Occ=2.000000D+00 E=-3.109085D-01
MO Center= -3.2D-01, -1.5D+00, 8.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.785506 72 O px 195 0.248337 71 O pz
194 0.197310 71 O py 213 0.194426 75 C px
283 -0.185980 105 O px 285 0.157959 105 O pz

Vector 223 Occ=2.000000D+00 E=-3.067955D-01
MO Center= -4.7D-01, -4.5D-01, -5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.525183 71 O py 195 -0.459154 71 O pz
199 -0.415408 72 O py 200 0.415828 72 O pz
220 -0.184434 80 H s 219 0.182673 79 H s
204 -0.177061 73 C py 205 0.175294 73 C pz

Vector 224 Occ=2.000000D+00 E= 3.122757D-02
MO Center= 1.6D+00, 6.0D-01, -2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.233272 31 H s 75 0.218864 23 C pz
64 -0.206836 21 O py 70 0.180594 22 C pz
34 -0.174552 7 C py 19 0.161350 4 O py
24 0.159518 5 C py 65 0.157436 21 O pz
58 -0.156475 20 O px 68 -0.155154 22 C px

Vector 225 Occ=0.000000D+00 E= 3.070620D-01
MO Center= 2.5D-03, -1.2D-02, 1.4D-02, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.648563 22 C py 64 -0.545906 21 O py
68 0.448166 22 C px 63 -0.385661 21 O px
59 -0.236270 20 O py 90 0.199265 34 H s
58 -0.170967 20 O px 49 0.154332 18 C py

Vector 226 Occ=0.000000D+00 E= 3.091056D-01
MO Center= 2.5D-02, -6.9D-02, 1.0D-02, r^2=-1.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.629870 39 C px 108 -0.540380 38 O px
114 0.464255 39 C py 109 -0.392703 38 O py
103 -0.238909 37 O px 135 0.199110 51 H s
104 -0.168340 37 O py 69 -0.153804 22 C py

Vector 227 Occ=0.000000D+00 E= 3.112258D-01
MO Center= 2.7D-01, 2.9D-01, -9.3D-01, r^2=-2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.623542 107 C pz 288 0.502101 106 O px
293 -0.497892 107 C px 290 -0.423444 106 O pz
223 -0.236462 83 H s 285 -0.217022 105 O pz
283 0.196180 105 O px 315 0.181175 119 H s
209 0.179810 74 C py 207 0.175749 74 C s

Vector 228 Occ=0.000000D+00 E= 3.140167D-01
MO Center= -3.7D-01, 1.1D-01, 9.6D-02, r^2=-1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.672732 5 C py 19 -0.574819 4 O py
23 0.340558 5 C px 25 0.312586 5 C pz
18 -0.293480 4 O px 20 -0.268817 4 O pz
14 -0.244947 3 O py 45 0.202027 17 H s
2 -0.155696 1 C s

Vector 229 Occ=0.000000D+00 E= 3.164596D-01
MO Center= -7.8D-01, 3.0D-01, -8.0D-02, r^2=-7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.743845 90 C pz 245 -0.639103 89 O pz
240 -0.278712 88 O pz 249 -0.240898 90 C py
270 0.206238 102 H s 244 0.203902 89 O py
248 -0.179721 90 C px 227 -0.151621 86 C s

Vector 230 Occ=0.000000D+00 E= 3.197539D-01
MO Center= 8.5D-02, -2.6D-01, -5.9D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.635731 56 C py 154 -0.543659 55 O py
339 0.425420 124 C py 334 -0.365390 123 O py
149 -0.240352 54 O py 338 0.214209 124 C px
333 -0.181289 123 O px 180 0.166102 68 H s
158 -0.162835 56 C px

Vector 231 Occ=0.000000D+00 E= 3.216636D-01
MO Center= -1.1D+00, 9.9D-03, -1.7D+00, r^2=-1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.584763 124 C py 334 -0.500816 123 O py
159 -0.470161 56 C py 154 0.400023 55 O py
338 0.288996 124 C px 333 -0.245519 123 O px
329 -0.225063 122 O py 360 -0.171197 136 H s
149 0.170082 54 O py

Vector 232 Occ=0.000000D+00 E= 3.313436D-01
MO Center= 2.9D-01, 3.6D-01, -2.3D-01, r^2=-1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.584407 73 C py 205 -0.567219 73 C pz
199 -0.501514 72 O py 200 0.483464 72 O pz
194 -0.216132 71 O py 195 0.207415 71 O pz
225 -0.202846 85 H s 184 0.154893 69 C py
182 0.153689 69 C s

Vector 233 Occ=0.000000D+00 E= 5.034676D-01
MO Center= 1.5D-01, -2.6D-01, 6.9D-03, r^2=-1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.620250 20 O s 67 -0.602442 22 C s
55 -0.435717 19 C pz 102 -0.344625 37 O s
112 0.336154 39 C s 68 0.324045 22 C px
78 0.294251 24 C px 80 -0.282871 24 C pz
77 0.275424 24 C s 58 0.263678 20 O px

Vector 234 Occ=0.000000D+00 E= 5.062881D-01
MO Center= -1.2D-03, -4.5D-02, -4.0D-01, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.578524 37 O s 112 -0.568072 39 C s
100 -0.461634 36 C pz 125 -0.311155 41 C pz
67 -0.303149 22 C s 57 0.297720 20 O s
114 -0.292235 39 C py 122 0.262588 41 C s
104 -0.234668 37 O py 123 0.228312 41 C px


center of mass
--------------
x = 0.01088190 y = 0.00222351 z = -0.02740163

moments of inertia (a.u.)
------------------
59497.356561880813 -0.000000000005 0.000000000005
-0.000000000005 38866.374247686821 -0.000000000006
0.000000000005 -0.000000000006 62800.758730868729

Mulliken analysis of the total density
--------------------------------------

   Atom       Charge   Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 6.16 1.99 1.19 2.97
2 C 6 6.02 1.99 1.17 2.86
3 O 8 8.29 2.00 1.76 4.53
4 O 8 8.28 2.00 1.87 4.41
5 C 6 2.00 1.99 0.00 0.01
6 C 6 1.98 1.99 -0.01 0.00
7 C 6 2.00 1.99 0.00 0.00
8 H 1 0.94 0.94
9 H 1 0.94 0.94
10 H 1 0.92 0.92
11 H 1 0.93 0.93
12 H 1 0.94 0.94
13 H 1 0.94 0.94
14 H 1 0.94 0.94
15 H 1 0.94 0.94
16 H 1 0.94 0.94
17 H 1 0.92 0.92
18 C 6 1.99 1.99 -0.00 0.00
19 C 6 1.98 1.99 -0.01 -0.00
20 O 8 2.00 2.00 0.00 0.01
21 O 8 1.98 2.00 -0.02 -0.00
22 C 6 2.00 1.99 0.00 0.00
23 C 6 1.99 1.99 -0.00 -0.00
24 C 6 2.00 1.99 0.00 0.00
25 H 1 0.94 0.94
26 H 1 0.94 0.94
27 H 1 0.92 0.92
28 H 1 0.93 0.93
29 H 1 0.94 0.94
30 H 1 0.94 0.94
31 H 1 0.94 0.94
32 H 1 0.94 0.94
33 H 1 0.94 0.94
34 H 1 0.93 0.93
35 C 6 1.99 1.99 -0.00 0.00
36 C 6 1.98 1.99 -0.01 0.00
37 O 8 8.29 2.00 1.76 4.53
38 O 8 8.28 2.00 1.87 4.41
39 C 6 5.68 1.99 1.09 2.60
40 C 6 6.15 1.99 1.19 2.97
41 C 6 6.04 1.99 1.17 2.88
42 H 1 0.94 0.94
43 H 1 0.94 0.94
44 H 1 0.92 0.92
45 H 1 0.93 0.93
46 H 1 0.94 0.94
47 H 1 0.93 0.93
48 H 1 0.95 0.95
49 H 1 0.94 0.94
50 H 1 0.94 0.94
51 H 1 0.94 0.94
52 C 6 1.99 1.99 -0.00 -0.00
53 C 6 1.98 1.99 -0.01 0.00
54 O 8 2.00 2.00 0.00 0.00
55 O 8 1.98 2.00 -0.01 0.00
56 C 6 1.98 1.99 0.00 -0.01
57 C 6 1.98 1.99 -0.01 0.00
58 C 6 2.00 1.99 0.00 0.00
59 H 1 0.94 0.94
60 H 1 0.94 0.94
61 H 1 0.92 0.92
62 H 1 0.93 0.93
63 H 1 0.94 0.94
64 H 1 0.94 0.94
65 H 1 0.93 0.93
66 H 1 0.94 0.94
67 H 1 0.95 0.95
68 H 1 0.93 0.93
69 C 6 6.16 1.99 1.19 2.97
70 C 6 6.03 1.99 1.17 2.86
71 O 8 8.29 2.00 1.76 4.54
72 O 8 8.28 2.00 1.87 4.42
73 C 6 5.68 1.99 1.09 2.60
74 C 6 6.27 1.99 1.13 3.14
75 C 6 6.06 1.99 1.17 2.89
76 H 1 0.95 0.95
77 H 1 0.95 0.95
78 H 1 0.93 0.93
79 H 1 0.94 0.94
80 H 1 0.93 0.93
81 H 1 0.97 0.97
82 H 1 0.98 0.98
83 H 1 0.75 0.75
84 H 1 0.95 0.95
85 H 1 0.93 0.93
86 C 6 6.16 1.99 1.19 2.98
87 C 6 6.03 1.99 1.17 2.86
88 O 8 8.29 2.00 1.76 4.53
89 O 8 8.28 2.00 1.87 4.41
90 C 6 5.68 1.99 1.09 2.60
91 C 6 6.16 1.99 1.19 2.97
92 C 6 6.04 1.99 1.17 2.88
93 H 1 0.94 0.94
94 H 1 0.95 0.95
95 H 1 0.93 0.93
96 H 1 0.92 0.92
97 H 1 0.94 0.94
98 H 1 0.93 0.93
99 H 1 0.94 0.94
100 H 1 0.94 0.94
101 H 1 0.93 0.93
102 H 1 0.94 0.94
103 C 6 1.99 1.99 -0.00 -0.00
104 C 6 1.98 1.99 -0.01 -0.00
105 O 8 1.99 2.00 0.00 -0.00
106 O 8 1.98 2.00 -0.01 0.00
107 C 6 3.11 1.99 1.11 0.00
108 C 6 1.98 1.99 -0.01 0.00
109 C 6 2.00 1.99 0.00 0.00
110 H 1 0.93 0.93
111 H 1 0.93 0.93
112 H 1 0.92 0.92
113 H 1 0.94 0.94
114 H 1 0.94 0.94
115 H 1 0.94 0.94
116 H 1 0.94 0.94
117 H 1 0.94 0.94
118 H 1 0.95 0.95
119 H 1 0.94 0.94
120 C 6 6.16 1.99 1.19 2.97
121 C 6 6.03 1.99 1.17 2.86
122 O 8 8.29 2.00 1.76 4.53
123 O 8 8.28 2.00 1.87 4.41
124 C 6 5.68 1.99 1.09 2.60
125 C 6 6.15 1.99 1.19 2.97
126 C 6 6.05 1.99 1.17 2.88
127 H 1 0.94 0.94
128 H 1 0.93 0.93
129 H 1 0.92 0.92
130 H 1 0.93 0.93
131 H 1 0.93 0.93
132 H 1 0.94 0.94
133 H 1 0.94 0.94
134 H 1 0.94 0.94
135 H 1 0.95 0.95
136 H 1 0.93 0.93

Multipole analysis of the density wrt the origin
------------------------------------------------

L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 82.498658 0.000000 448.000000

1 1 0 0 -21.868395 0.000000 -0.000000
1 0 1 0 108.007830 0.000000 0.000000
1 0 0 1 48.288223 0.000000 -0.000000

2 2 0 0 2004.652542 0.000000 11652.007893
2 1 1 0 57.728220 0.000000 -38.626779
2 1 0 1 -292.879665 0.000000 -48.227348
2 0 2 0 4755.828779 0.000000 23260.257872
2 0 1 1 -154.527205 0.000000 79.943448
2 0 0 2 1211.403780 0.000000 9966.169193


Task  times  cpu:      124.8s     wall:      125.6s


NWChem Input Module
-------------------


Basis "ao basis" -> "large" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312

2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456

3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308

4 S 1.68714400E-01 1.000000

5 P 1.68714400E-01 1.000000

6 D 8.00000000E-01 1.000000

O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521

2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767

3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159

4 S 2.70005800E-01 1.000000

5 P 2.70005800E-01 1.000000

6 D 8.00000000E-01 1.000000

H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757

2 S 1.61277800E-01 1.000000



Summary of "ao basis" -> "large" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s


                                NWChem SCF Module
-----------------


mma_8 mer



 ao basis        = "large"
functions = 1000
atoms = 136
closed shells = 224
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = project
output vectors = ./hf.movecs
use symmetry = F
symmetry adapt = F


Summary of "ao basis" -> "large" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s



Forming initial guess at     127.8s


Orbital projection guess
------------------------

Filename           = ./small.mos
Old title = "mma_8 mer"
Old basis size = 360
Old no. of sets = 1
Old no. of MOs = 359
Old basis name = small
Basis name on file = small


Starting SCF solution at     128.8s



----------------------------------------------
Quadratically convergent ROHF

Convergence threshold     :          1.000E-04
Maximum no. of iterations : 100
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------


             iter       energy          gnorm     gmax       time
----- ------------------- --------- --------- --------
1 -2754.7523305866 2.37D+01 4.71D+00 155.8
2 -2754.9627526323 1.29D+01 1.32D+00 287.7
3 -2759.1428550336 5.27D+00 7.99D-01 363.8
4 -2760.3386889374 1.44D+00 1.48D-01 420.9
5 -2757.9154299187 9.32D+00 1.25D+00 957.1
6 -2758.0019450388 9.02D+00 1.20D+00 1220.1
7 -2759.0422006790 1.16D+00 1.11D-01 1248.4
8 -2759.1219066629 4.30D-01 2.53D-01 1276.8
9 -2759.1222432972 4.77D-01 1.69D-01 1361.4
10 -2758.9606646038 4.01D+01 1.38D+01 1587.4
11 -2758.7449497614 2.32D+00 3.43D-01 2143.4
12 -2759.0108548039 2.40D+00 8.40D-01 2171.7
13 -2759.0108877485 6.20D-01 1.90D-01 2341.5
14 -2759.0182692667 2.96D-01 9.92D-02 2369.8
15 -2758.5563543806 8.78D+00 2.15D+00 2951.4
16 -2759.4199009189 1.45D+00 9.78D-01 2980.1
17 -2759.4577371413 3.20D-01 1.16D-01 3036.9
18 -2759.4620130198 4.49D-01 1.14D-01 3065.2
19 -2759.4620078204 1.62D-01 1.13D-01 3489.2
20 -2758.7997633069 5.32D+00 1.09D+00 4025.2
21 -2759.0802413930 7.44D-01 2.11D-01 4053.5
22 -2759.1208772963 4.62D-01 9.49D-02 4082.1
23 -2759.1253977075 9.87D-01 3.48D-01 4133.9
24 -2759.1340276133 5.19D-01 2.53D-01 4190.6
25 -2759.0495400153 1.06D+00 2.53D-01 4727.2
26 -2759.0542929547 1.12D+00 3.63D-01 4868.6
27 -2759.1236973731 1.15D-01 9.35D-03 4897.0
28 -2759.1246948710 2.02D-01 6.07D-02 4971.4
29 -2759.1233301815 6.23D-01 2.70D-01 5051.4
30 -2759.0478885803 2.82D+00 8.36D-01 5588.1
31 -2759.0588844569 2.49D+00 7.20D-01 5729.8
32 -2759.1227430532 2.61D-01 6.06D-02 5758.2
33 -2759.1268901149 3.28D+00 2.16D+00 5833.1
34 -2759.3065125364 1.35D+00 3.17D-01 5890.1
35 -2758.9549258423 3.52D+00 8.54D-01 6426.0
36 -2758.9785232547 2.85D+00 6.28D-01 6511.3
37 -2759.1161637615 7.34D-01 1.58D-01 6568.3
38 -2759.1205275176 4.93D-01 1.08D-01 6625.2
39 -2759.2418156886 9.10D-01 2.34D-01 6682.1

Forum Vet
Threads 10
Posts 1593
Please use this input file
...
...
   H       18.02696       -5.79382       10.21991
end

driver
  maxiter 100
  loose
end


basis  spherical
 * library 6-31G*
end


dft
  maxiter 500
  xc b3lyp
  mult 1
  disp vdw 3
  smear
  convergence ncydp 0 damp 45 dampon 1d99 dampoff 1d-4
  vectors input atomic output b3lyp0.movecs
end

set quickguess t

task dft optimize


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