Multi-node DFT convergence problem

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Clicked A Few Times
Threads 1
Posts 5
Dear all,

I'm having divergence problem on DFT calculation on multi-node:

If I launch on single-node, DFT calculation converge for small (56 atoms) and bigger molecules (164 atoms). On the other hand, the same input file on multi-node calculation fail for bigger molecule.

The input file is:

start pchg_trimpolys4
title "Point Charge trimpolys4"

permanent_dir /home/scurcio/qm/prova/tmp
scratch_dir /home/scurcio/qm/scratch

memory stack 2000 heap 1000 global 5000 mb


echo
geometry units angstroms noautoz nocenter
symmetry c1
O -8.80880 3.49361 -12.08015
C -9.40638 2.73080 -13.03864

...............................

H -20.00256 6.88882 -44.71623
H -19.33917 4.54448 -45.16761
end

basis "ao basis"
* library "6-31G*"
end

dft
mult 1
xc b3lyp
iterations 900
convergence energy 1e-6
convergence density 2e-5
sym off
adapt off
noio
direct
end

task dft energy

esp
recalculate
range 0.5
spacing 0.05
radius 1 0.12
radius 6 0.15
radius 8 0.14
radius 16 0.175
probe 0.01
end

task esp


And I obtain this divergence on multiple node launch:


2-e energy = 17248.727228
HOMO         =      -0.222877
LUMO = -0.222233

  Time after variat. SCF:     32.5
Time prior to 1st pass: 32.5

Grid_pts file          = /home/scurcio/qm/scratch/pchg_trimpolys4.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 22 Max. recs in file = 726430

Grid integrated density:     697.997079342626
Requested integration accuracy: 0.10E-05

          Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 130.68 130679246
Stack Space remaining (MW): 262.11 262108148

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5217.9290028279 -2.07D+04 2.17D-02 2.01D+02 66.2
Grid integrated density: 698.002276988876
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -5166.9595547187 5.10D+01 1.09D-01 1.90D+02 96.4
Grid integrated density: 698.031084147238
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -4036.2259749324 1.13D+03 1.07D+00 3.51D+03 127.0
Grid integrated density: 699.954251616508
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -4245.4281228506 -2.09D+02 1.11D+00 1.08D+04 158.7
Grid integrated density: 701.539046732465
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -4277.4683733196 -3.20D+01 2.86D-01 5.69D+03 188.1
Grid integrated density: 714.976146461869
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -4292.8378592634 -1.54D+01 4.57D-01 1.01D+04 220.0
Grid integrated density: 719.711880549781
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -4362.6109741423 -6.98D+01 1.33D+00 8.62D+03 251.6
Grid integrated density: 718.761258279434
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -4379.7764637137 -1.72D+01 1.25D+00 9.70D+04 283.6
Grid integrated density: 719.687780893165
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 9 -4443.0102377642 -6.32D+01 4.55D-01 1.01D+04 313.5
Grid integrated density: 720.652136329789
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -4501.0330406169 -5.80D+01 6.10D-01 9.60D+03 344.5
Grid integrated density: 722.463252373448
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -4578.4446665504 -7.74D+01 1.16D+00 8.11D+03 376.2


Can you help me to solve this problem?

Kind regards,
Frank

Forum Vet
Threads 8
Posts 1384
You might want to provide a few more details about your installation and provide the full input file

Clicked A Few Times
Threads 1
Posts 5
Thank you for replay,

I'm working on cluster with 10 nodes and 400 processors. NWchem was compiled from sistem administrator of cluster. Which information I'll ask about?

The full input file is:

start pchg_trimpolys4
title "Point Charge trimpolys4"

permanent_dir /home/scurcio/qm/prova/tmp
scratch_dir /home/scurcio/qm/scratch

memory stack 2000 heap 1000 global 5000 mb


echo
geometry units angstroms noautoz nocenter
symmetry c1
O -8.80880 3.49361 -12.08015
C -9.40638 2.73080 -13.03864
C -8.75534 1.64703 -13.61319
C -9.40475 0.88898 -14.59432
C -10.70986 1.20474 -15.01405
C -11.34122 2.31049 -14.40633
C -10.69347 3.06814 -13.42804
H -7.74832 1.37350 -13.31433
H -8.86263 0.04758 -15.01672
C -11.46901 0.38540 -16.08672
H -12.34960 2.59746 -14.69979
H -11.19445 3.91858 -12.97475
C -11.97162 1.28259 -17.24586
C -10.60327 -0.71520 -16.75295
C -12.60975 -0.35295 -15.33721
C -13.26134 1.15718 -17.79311
C -13.66692 1.94560 -18.87474
C -12.78407 2.86121 -19.43857
C -11.51357 3.03389 -18.89643
C -11.10623 2.23695 -17.82316
H -13.97698 0.44112 -17.39899
H -14.66783 1.83465 -19.28262
O -13.23305 3.62004 -20.49094
H -10.83446 3.77544 -19.30776
H -10.09902 2.37342 -17.43231
H -11.17178 -1.25726 -17.51937
H -9.71659 -0.29902 -17.24634
H -10.26173 -1.45931 -16.02358
H -12.21894 -0.92069 -14.48323
H -13.36502 0.34046 -14.94850
H -13.12547 -1.07177 -15.98479
C -12.57099 3.52201 -21.69724
C -11.77568 2.43876 -22.08628
C -11.16281 2.43388 -23.34134
C -11.37739 3.50056 -24.21992
C -12.17949 4.58079 -23.84674
C -12.77858 4.58417 -22.58459
H -11.61796 1.59032 -21.42529
H -10.52169 1.60068 -23.61868
S -10.59075 3.47665 -25.81613
H -12.34193 5.42012 -24.51963
H -13.40685 5.42082 -22.28702
C -11.46595 2.26093 -26.77914
O -10.82027 4.76661 -26.44169
O -9.23920 2.98602 -25.61711
C -12.52361 2.65946 -27.60396
C -13.21319 1.69865 -28.34435
C -12.84954 0.35474 -28.24192
C -11.76210 -0.03621 -27.45699
C -11.06411 0.92110 -26.72176
H -12.81388 3.70535 -27.67724
H -14.03860 1.99105 -28.98809
O -13.55325 -0.57075 -28.97361
H -11.46411 -1.08072 -27.41718
H -10.21568 0.61607 -26.11333
H -7.91937 3.14122 -11.91449
C -14.33302 -1.46491 -28.26983
C -14.90319 -1.20179 -27.02562
C -15.71103 -2.16148 -26.41101
C -15.99243 -3.39670 -27.03109
C -15.41047 -3.64001 -28.28560
C -14.59476 -2.68089 -28.89951
H -14.74607 -0.25425 -26.51937
H -16.14169 -1.92434 -25.43939
C -16.91845 -4.41134 -26.31520
H -15.57896 -4.57223 -28.81759
H -14.16304 -2.88754 -29.87573
C -18.23121 -3.71492 -25.87453
C -17.32040 -5.62206 -27.19802
C -16.09822 -4.99948 -25.13776
C -19.05451 -3.11116 -26.84903
C -20.21399 -2.41812 -26.49446
C -20.56188 -2.29483 -25.15140
C -19.79091 -2.91771 -24.17370
C -18.63298 -3.61773 -24.53092
H -18.78411 -3.16018 -27.90247
H -20.82829 -1.97187 -27.27099
O -21.68572 -1.61939 -24.73341
H -20.07963 -2.84610 -23.12837
H -18.05248 -4.06877 -23.73085
H -17.80986 -5.31685 -28.13010
H -16.44961 -6.23000 -27.47153
H -18.01841 -6.28159 -26.66709
H -16.66495 -5.76610 -24.59579
H -15.17576 -5.47277 -25.49754
H -15.79991 -4.23313 -24.41259
C -21.90118 -0.36640 -25.26447
C -23.20845 -0.06184 -25.65202
C -23.50510 1.19419 -26.18416
C -22.48587 2.14203 -26.31442
C -21.18471 1.85986 -25.88316
C -20.89431 0.60072 -25.35523
H -23.99359 -0.80537 -25.54022
H -24.52541 1.42573 -26.48278
S -22.86351 3.74434 -26.99605
H -20.39707 2.60746 -25.95025
H -19.88573 0.38343 -25.01184
C -22.89073 3.57898 -28.76659
O -24.21167 4.06755 -26.56431
O -21.75455 4.62778 -26.68845
C -23.93254 4.15252 -29.50449
C -23.92602 4.04880 -30.89873
C -22.88429 3.38377 -31.54774
C -21.86917 2.77424 -30.79583
C -21.86335 2.88277 -29.40518
H -24.73596 4.69224 -29.00846
H -24.72421 4.50546 -31.48006
O -22.93467 3.35069 -32.92971
H -21.06591 2.22625 -31.28063
H -21.04420 2.43848 -28.84545
C -21.71949 3.32078 -33.57358
C -20.84261 4.40156 -33.49786
C -19.55680 4.29057 -34.03352
C -19.13450 3.10719 -34.66550
C -20.07706 2.06371 -34.80133
C -21.36427 2.17271 -34.27070
H -21.13718 5.30952 -32.97889
H -18.88653 5.13569 -33.90281
C -17.66652 2.87903 -35.10013
H -19.80087 1.13238 -35.29222
H -22.06111 1.34345 -34.35204
C -17.58311 2.24733 -36.51015
C -16.81494 4.17869 -35.12222
C -17.03362 1.99240 -33.99178
C -17.12268 0.93697 -36.72818
C -17.05265 0.40000 -38.01743
C -17.44402 1.15633 -39.11905
C -17.88864 2.46377 -38.93088
C -17.97814 2.99309 -37.63882
H -16.80552 0.30138 -35.90622
H -16.68655 -0.61374 -38.15965
O -17.28870 0.55274 -40.34642
H -18.16482 3.08986 -39.77428
H -18.35628 4.00721 -37.52347
H -17.25685 4.95887 -35.75232
H -16.69687 4.60467 -34.11845
H -15.80526 3.98160 -35.50385
H -17.54794 1.03003 -33.88208
H -15.97667 1.78509 -34.19732
H -17.08391 2.48637 -33.01287
C -18.13724 0.90966 -41.36641
C -19.52842 0.89578 -41.22630
C -20.33689 1.24591 -42.30817
C -19.74257 1.58943 -43.52740
C -18.35411 1.55278 -43.68616
C -17.55175 1.20848 -42.59858
H -19.98418 0.61335 -40.28061
H -21.41879 1.24075 -42.19549
S -20.77896 2.05330 -44.89726
H -17.89130 1.78573 -44.64257
H -16.47054 1.17418 -42.70771
C -21.26489 3.73493 -44.58600
O -21.96727 1.22206 -44.82786
O -19.95701 2.06353 -46.09397
C -22.56031 4.01760 -44.14509
C -22.92412 5.34115 -43.89795
C -22.00125 6.36978 -44.09792
C -20.71281 6.08183 -44.55185
C -20.34019 4.76164 -44.80194
H -23.28782 3.22310 -43.99475
H -23.92938 5.57356 -43.55409
H -22.29037 7.40090 -43.90728
H -20.00256 6.88882 -44.71623
H -19.33917 4.54448 -45.16761
end

basis "ao basis"
* library "6-31G*"
end

dft
mult 1
xc b3lyp
#iterations 900
#convergence energy 1e-6
#convergence density 2e-5
sym off
adapt off
noio
direct
#print low
end

task dft energy

esp
recalculate
range 0.5
spacing 0.05
radius 1 0.12
radius 6 0.15
radius 8 0.14
radius 16 0.175
probe 0.01
end

task esp

In single-node submitions the job works. Otherwise, when i perform multi-node work I obtain divergence during DFT energy iterations.

Thanks,
Frank

Clicked A Few Times
Threads 1
Posts 5
Thank you for replay,

I'm working on cluster with 10 nodes and 400 processors. NWchem was compiled from sistem administrator of cluster. Which information I'll ask about?

The full input file is:

start pchg_trimpolys4
title "Point Charge trimpolys4"

permanent_dir /home/scurcio/qm/prova/tmp
scratch_dir /home/scurcio/qm/scratch

memory stack 2000 heap 1000 global 5000 mb


echo
geometry units angstroms noautoz nocenter
symmetry c1
O -8.80880 3.49361 -12.08015
C -9.40638 2.73080 -13.03864
C -8.75534 1.64703 -13.61319
C -9.40475 0.88898 -14.59432
C -10.70986 1.20474 -15.01405
C -11.34122 2.31049 -14.40633
C -10.69347 3.06814 -13.42804
H -7.74832 1.37350 -13.31433
H -8.86263 0.04758 -15.01672
C -11.46901 0.38540 -16.08672
H -12.34960 2.59746 -14.69979
H -11.19445 3.91858 -12.97475
C -11.97162 1.28259 -17.24586
C -10.60327 -0.71520 -16.75295
C -12.60975 -0.35295 -15.33721
C -13.26134 1.15718 -17.79311
C -13.66692 1.94560 -18.87474
C -12.78407 2.86121 -19.43857
C -11.51357 3.03389 -18.89643
C -11.10623 2.23695 -17.82316
H -13.97698 0.44112 -17.39899
H -14.66783 1.83465 -19.28262
O -13.23305 3.62004 -20.49094
H -10.83446 3.77544 -19.30776
H -10.09902 2.37342 -17.43231
H -11.17178 -1.25726 -17.51937
H -9.71659 -0.29902 -17.24634
H -10.26173 -1.45931 -16.02358
H -12.21894 -0.92069 -14.48323
H -13.36502 0.34046 -14.94850
H -13.12547 -1.07177 -15.98479
C -12.57099 3.52201 -21.69724
C -11.77568 2.43876 -22.08628
C -11.16281 2.43388 -23.34134
C -11.37739 3.50056 -24.21992
C -12.17949 4.58079 -23.84674
C -12.77858 4.58417 -22.58459
H -11.61796 1.59032 -21.42529
H -10.52169 1.60068 -23.61868
S -10.59075 3.47665 -25.81613
H -12.34193 5.42012 -24.51963
H -13.40685 5.42082 -22.28702
C -11.46595 2.26093 -26.77914
O -10.82027 4.76661 -26.44169
O -9.23920 2.98602 -25.61711
C -12.52361 2.65946 -27.60396
C -13.21319 1.69865 -28.34435
C -12.84954 0.35474 -28.24192
C -11.76210 -0.03621 -27.45699
C -11.06411 0.92110 -26.72176
H -12.81388 3.70535 -27.67724
H -14.03860 1.99105 -28.98809
O -13.55325 -0.57075 -28.97361
H -11.46411 -1.08072 -27.41718
H -10.21568 0.61607 -26.11333
H -7.91937 3.14122 -11.91449
C -14.33302 -1.46491 -28.26983
C -14.90319 -1.20179 -27.02562
C -15.71103 -2.16148 -26.41101
C -15.99243 -3.39670 -27.03109
C -15.41047 -3.64001 -28.28560
C -14.59476 -2.68089 -28.89951
H -14.74607 -0.25425 -26.51937
H -16.14169 -1.92434 -25.43939
C -16.91845 -4.41134 -26.31520
H -15.57896 -4.57223 -28.81759
H -14.16304 -2.88754 -29.87573
C -18.23121 -3.71492 -25.87453
C -17.32040 -5.62206 -27.19802
C -16.09822 -4.99948 -25.13776
C -19.05451 -3.11116 -26.84903
C -20.21399 -2.41812 -26.49446
C -20.56188 -2.29483 -25.15140
C -19.79091 -2.91771 -24.17370
C -18.63298 -3.61773 -24.53092
H -18.78411 -3.16018 -27.90247
H -20.82829 -1.97187 -27.27099
O -21.68572 -1.61939 -24.73341
H -20.07963 -2.84610 -23.12837
H -18.05248 -4.06877 -23.73085
H -17.80986 -5.31685 -28.13010
H -16.44961 -6.23000 -27.47153
H -18.01841 -6.28159 -26.66709
H -16.66495 -5.76610 -24.59579
H -15.17576 -5.47277 -25.49754
H -15.79991 -4.23313 -24.41259
C -21.90118 -0.36640 -25.26447
C -23.20845 -0.06184 -25.65202
C -23.50510 1.19419 -26.18416
C -22.48587 2.14203 -26.31442
C -21.18471 1.85986 -25.88316
C -20.89431 0.60072 -25.35523
H -23.99359 -0.80537 -25.54022
H -24.52541 1.42573 -26.48278
S -22.86351 3.74434 -26.99605
H -20.39707 2.60746 -25.95025
H -19.88573 0.38343 -25.01184
C -22.89073 3.57898 -28.76659
O -24.21167 4.06755 -26.56431
O -21.75455 4.62778 -26.68845
C -23.93254 4.15252 -29.50449
C -23.92602 4.04880 -30.89873
C -22.88429 3.38377 -31.54774
C -21.86917 2.77424 -30.79583
C -21.86335 2.88277 -29.40518
H -24.73596 4.69224 -29.00846
H -24.72421 4.50546 -31.48006
O -22.93467 3.35069 -32.92971
H -21.06591 2.22625 -31.28063
H -21.04420 2.43848 -28.84545
C -21.71949 3.32078 -33.57358
C -20.84261 4.40156 -33.49786
C -19.55680 4.29057 -34.03352
C -19.13450 3.10719 -34.66550
C -20.07706 2.06371 -34.80133
C -21.36427 2.17271 -34.27070
H -21.13718 5.30952 -32.97889
H -18.88653 5.13569 -33.90281
C -17.66652 2.87903 -35.10013
H -19.80087 1.13238 -35.29222
H -22.06111 1.34345 -34.35204
C -17.58311 2.24733 -36.51015
C -16.81494 4.17869 -35.12222
C -17.03362 1.99240 -33.99178
C -17.12268 0.93697 -36.72818
C -17.05265 0.40000 -38.01743
C -17.44402 1.15633 -39.11905
C -17.88864 2.46377 -38.93088
C -17.97814 2.99309 -37.63882
H -16.80552 0.30138 -35.90622
H -16.68655 -0.61374 -38.15965
O -17.28870 0.55274 -40.34642
H -18.16482 3.08986 -39.77428
H -18.35628 4.00721 -37.52347
H -17.25685 4.95887 -35.75232
H -16.69687 4.60467 -34.11845
H -15.80526 3.98160 -35.50385
H -17.54794 1.03003 -33.88208
H -15.97667 1.78509 -34.19732
H -17.08391 2.48637 -33.01287
C -18.13724 0.90966 -41.36641
C -19.52842 0.89578 -41.22630
C -20.33689 1.24591 -42.30817
C -19.74257 1.58943 -43.52740
C -18.35411 1.55278 -43.68616
C -17.55175 1.20848 -42.59858
H -19.98418 0.61335 -40.28061
H -21.41879 1.24075 -42.19549
S -20.77896 2.05330 -44.89726
H -17.89130 1.78573 -44.64257
H -16.47054 1.17418 -42.70771
C -21.26489 3.73493 -44.58600
O -21.96727 1.22206 -44.82786
O -19.95701 2.06353 -46.09397
C -22.56031 4.01760 -44.14509
C -22.92412 5.34115 -43.89795
C -22.00125 6.36978 -44.09792
C -20.71281 6.08183 -44.55185
C -20.34019 4.76164 -44.80194
H -23.28782 3.22310 -43.99475
H -23.92938 5.57356 -43.55409
H -22.29037 7.40090 -43.90728
H -20.00256 6.88882 -44.71623
H -19.33917 4.54448 -45.16761
end

basis "ao basis"
* library "6-31G*"
end

dft
mult 1
xc b3lyp
#iterations 900
#convergence energy 1e-6
#convergence density 2e-5
sym off
adapt off
noio
direct
#print low
end

task dft energy

esp
recalculate
range 0.5
spacing 0.05
radius 1 0.12
radius 6 0.15
radius 8 0.14
radius 16 0.175
probe 0.01
end

task esp

In single-node submitions the job works. Otherwise, when i perform multi-node work I obtain divergence during DFT energy iterations.

Thanks,
Frank

Forum Vet
Threads 8
Posts 1384
works fine with NWChem 6.6
Frank,
I have just tried your input on NWChem 6.6 and it works fine ... could you provide more details about your installation and show the last 50 lines of your output file?

refund: UserID = edo
refund: SLURM Job ID = 1855845
refund: Number of nodes          = 38
refund: Number of cores per node = 8
refund: Number of cores          = 304
refund: Amount of time requested = 0:30
refund: Directory = /dtemp/edo/pcm
 
Processor list
 
g[72-81,83-110]
 
 argument  1 = /dtemp/edo/pcm/cocof.nw
                                         
                                         
 
 
              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        = g72
    program         = /dtemp/scicons/bin/nwchem6.6
    date            = Fri Jun 30 09:45:22 2017

    compiled        = Thu_Jan_28_13:40:59_2016
    source          = /home/scicons/cascade/apps/nwchem-6.6
    nwchem branch   = 6.6
    nwchem revision = 27646
    ga revision     = 10587
    input           = /dtemp/edo/pcm/cocof.nw
    prefix          = pchg_trimpolys4.
    data base       = ./pchg_trimpolys4.db
    status          = startup
    nproc           =      304
    time left       =     -1s



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

    heap     =    6553598 doubles =     50.0 Mbytes
    stack    =    6553595 doubles =     50.0 Mbytes
    global   =   13107200 doubles =    100.0 Mbytes (distinct from heap & stack)
    total    =   26214393 doubles =    200.0 Mbytes
    verify   = no 
    hardfail = no 


           Directory information
           ---------------------
 
  0 permanent = .
  0 scratch   = .
 
 
                     0  ppn                      8
 
 
                                NWChem Input Module
                                -------------------
 
 
                              Point Charge trimpolys4
                              -----------------------

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

 Turning off AUTOSYM since
 SYMMETRY directive was detected!
 
 
 
                             Geometry "geometry" -> ""
                             -------------------------
 
 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000    -8.80880000     3.49361000   -12.08015000
    2 C                    6.0000    -9.40638000     2.73080000   -13.03864000
    3 C                    6.0000    -8.75534000     1.64703000   -13.61319000
    4 C                    6.0000    -9.40475000     0.88898000   -14.59432000
    5 C                    6.0000   -10.70986000     1.20474000   -15.01405000
    6 C                    6.0000   -11.34122000     2.31049000   -14.40633000
    7 C                    6.0000   -10.69347000     3.06814000   -13.42804000
    8 H                    1.0000    -7.74832000     1.37350000   -13.31433000
    9 H                    1.0000    -8.86263000     0.04758000   -15.01672000
   10 C                    6.0000   -11.46901000     0.38540000   -16.08672000
   11 H                    1.0000   -12.34960000     2.59746000   -14.69979000
   12 H                    1.0000   -11.19445000     3.91858000   -12.97475000
   13 C                    6.0000   -11.97162000     1.28259000   -17.24586000
   14 C                    6.0000   -10.60327000    -0.71520000   -16.75295000
   15 C                    6.0000   -12.60975000    -0.35295000   -15.33721000
   16 C                    6.0000   -13.26134000     1.15718000   -17.79311000
   17 C                    6.0000   -13.66692000     1.94560000   -18.87474000
   18 C                    6.0000   -12.78407000     2.86121000   -19.43857000
   19 C                    6.0000   -11.51357000     3.03389000   -18.89643000
   20 C                    6.0000   -11.10623000     2.23695000   -17.82316000
   21 H                    1.0000   -13.97698000     0.44112000   -17.39899000
   22 H                    1.0000   -14.66783000     1.83465000   -19.28262000
   23 O                    8.0000   -13.23305000     3.62004000   -20.49094000
   24 H                    1.0000   -10.83446000     3.77544000   -19.30776000
   25 H                    1.0000   -10.09902000     2.37342000   -17.43231000
   26 H                    1.0000   -11.17178000    -1.25726000   -17.51937000
   27 H                    1.0000    -9.71659000    -0.29902000   -17.24634000
   28 H                    1.0000   -10.26173000    -1.45931000   -16.02358000
   29 H                    1.0000   -12.21894000    -0.92069000   -14.48323000
   30 H                    1.0000   -13.36502000     0.34046000   -14.94850000
   31 H                    1.0000   -13.12547000    -1.07177000   -15.98479000
   32 C                    6.0000   -12.57099000     3.52201000   -21.69724000
   33 C                    6.0000   -11.77568000     2.43876000   -22.08628000
   34 C                    6.0000   -11.16281000     2.43388000   -23.34134000
   35 C                    6.0000   -11.37739000     3.50056000   -24.21992000
   36 C                    6.0000   -12.17949000     4.58079000   -23.84674000
   37 C                    6.0000   -12.77858000     4.58417000   -22.58459000
   38 H                    1.0000   -11.61796000     1.59032000   -21.42529000
   39 H                    1.0000   -10.52169000     1.60068000   -23.61868000
   40 S                   16.0000   -10.59075000     3.47665000   -25.81613000
   41 H                    1.0000   -12.34193000     5.42012000   -24.51963000
   42 H                    1.0000   -13.40685000     5.42082000   -22.28702000
   43 C                    6.0000   -11.46595000     2.26093000   -26.77914000
   44 O                    8.0000   -10.82027000     4.76661000   -26.44169000
   45 O                    8.0000    -9.23920000     2.98602000   -25.61711000
   46 C                    6.0000   -12.52361000     2.65946000   -27.60396000
   47 C                    6.0000   -13.21319000     1.69865000   -28.34435000
   48 C                    6.0000   -12.84954000     0.35474000   -28.24192000
   49 C                    6.0000   -11.76210000    -0.03621000   -27.45699000
   50 C                    6.0000   -11.06411000     0.92110000   -26.72176000
   51 H                    1.0000   -12.81388000     3.70535000   -27.67724000
   52 H                    1.0000   -14.03860000     1.99105000   -28.98809000
   53 O                    8.0000   -13.55325000    -0.57075000   -28.97361000
   54 H                    1.0000   -11.46411000    -1.08072000   -27.41718000
   55 H                    1.0000   -10.21568000     0.61607000   -26.11333000
   56 H                    1.0000    -7.91937000     3.14122000   -11.91449000
   57 C                    6.0000   -14.33302000    -1.46491000   -28.26983000
   58 C                    6.0000   -14.90319000    -1.20179000   -27.02562000
   59 C                    6.0000   -15.71103000    -2.16148000   -26.41101000
   60 C                    6.0000   -15.99243000    -3.39670000   -27.03109000
   61 C                    6.0000   -15.41047000    -3.64001000   -28.28560000
   62 C                    6.0000   -14.59476000    -2.68089000   -28.89951000
   63 H                    1.0000   -14.74607000    -0.25425000   -26.51937000
   64 H                    1.0000   -16.14169000    -1.92434000   -25.43939000
   65 C                    6.0000   -16.91845000    -4.41134000   -26.31520000
   66 H                    1.0000   -15.57896000    -4.57223000   -28.81759000
   67 H                    1.0000   -14.16304000    -2.88754000   -29.87573000
   68 C                    6.0000   -18.23121000    -3.71492000   -25.87453000
   69 C                    6.0000   -17.32040000    -5.62206000   -27.19802000
   70 C                    6.0000   -16.09822000    -4.99948000   -25.13776000
   71 C                    6.0000   -19.05451000    -3.11116000   -26.84903000
   72 C                    6.0000   -20.21399000    -2.41812000   -26.49446000
   73 C                    6.0000   -20.56188000    -2.29483000   -25.15140000
   74 C                    6.0000   -19.79091000    -2.91771000   -24.17370000
   75 C                    6.0000   -18.63298000    -3.61773000   -24.53092000
   76 H                    1.0000   -18.78411000    -3.16018000   -27.90247000
   77 H                    1.0000   -20.82829000    -1.97187000   -27.27099000
   78 O                    8.0000   -21.68572000    -1.61939000   -24.73341000
   79 H                    1.0000   -20.07963000    -2.84610000   -23.12837000
   80 H                    1.0000   -18.05248000    -4.06877000   -23.73085000
   81 H                    1.0000   -17.80986000    -5.31685000   -28.13010000
   82 H                    1.0000   -16.44961000    -6.23000000   -27.47153000
   83 H                    1.0000   -18.01841000    -6.28159000   -26.66709000
   84 H                    1.0000   -16.66495000    -5.76610000   -24.59579000
   85 H                    1.0000   -15.17576000    -5.47277000   -25.49754000
   86 H                    1.0000   -15.79991000    -4.23313000   -24.41259000
   87 C                    6.0000   -21.90118000    -0.36640000   -25.26447000
   88 C                    6.0000   -23.20845000    -0.06184000   -25.65202000
   89 C                    6.0000   -23.50510000     1.19419000   -26.18416000
   90 C                    6.0000   -22.48587000     2.14203000   -26.31442000
   91 C                    6.0000   -21.18471000     1.85986000   -25.88316000
   92 C                    6.0000   -20.89431000     0.60072000   -25.35523000
   93 H                    1.0000   -23.99359000    -0.80537000   -25.54022000
   94 H                    1.0000   -24.52541000     1.42573000   -26.48278000
   95 S                   16.0000   -22.86351000     3.74434000   -26.99605000
   96 H                    1.0000   -20.39707000     2.60746000   -25.95025000
   97 H                    1.0000   -19.88573000     0.38343000   -25.01184000
   98 C                    6.0000   -22.89073000     3.57898000   -28.76659000
   99 O                    8.0000   -24.21167000     4.06755000   -26.56431000
  100 O                    8.0000   -21.75455000     4.62778000   -26.68845000
  101 C                    6.0000   -23.93254000     4.15252000   -29.50449000
  102 C                    6.0000   -23.92602000     4.04880000   -30.89873000
  103 C                    6.0000   -22.88429000     3.38377000   -31.54774000
  104 C                    6.0000   -21.86917000     2.77424000   -30.79583000
  105 C                    6.0000   -21.86335000     2.88277000   -29.40518000
  106 H                    1.0000   -24.73596000     4.69224000   -29.00846000
  107 H                    1.0000   -24.72421000     4.50546000   -31.48006000
  108 O                    8.0000   -22.93467000     3.35069000   -32.92971000
  109 H                    1.0000   -21.06591000     2.22625000   -31.28063000
  110 H                    1.0000   -21.04420000     2.43848000   -28.84545000
  111 C                    6.0000   -21.71949000     3.32078000   -33.57358000
  112 C                    6.0000   -20.84261000     4.40156000   -33.49786000
  113 C                    6.0000   -19.55680000     4.29057000   -34.03352000
  114 C                    6.0000   -19.13450000     3.10719000   -34.66550000
  115 C                    6.0000   -20.07706000     2.06371000   -34.80133000
  116 C                    6.0000   -21.36427000     2.17271000   -34.27070000
  117 H                    1.0000   -21.13718000     5.30952000   -32.97889000
  118 H                    1.0000   -18.88653000     5.13569000   -33.90281000
  119 C                    6.0000   -17.66652000     2.87903000   -35.10013000
  120 H                    1.0000   -19.80087000     1.13238000   -35.29222000
  121 H                    1.0000   -22.06111000     1.34345000   -34.35204000
  122 C                    6.0000   -17.58311000     2.24733000   -36.51015000
  123 C                    6.0000   -16.81494000     4.17869000   -35.12222000
  124 C                    6.0000   -17.03362000     1.99240000   -33.99178000
  125 C                    6.0000   -17.12268000     0.93697000   -36.72818000
  126 C                    6.0000   -17.05265000     0.40000000   -38.01743000
  127 C                    6.0000   -17.44402000     1.15633000   -39.11905000
  128 C                    6.0000   -17.88864000     2.46377000   -38.93088000
  129 C                    6.0000   -17.97814000     2.99309000   -37.63882000
  130 H                    1.0000   -16.80552000     0.30138000   -35.90622000
  131 H                    1.0000   -16.68655000    -0.61374000   -38.15965000
  132 O                    8.0000   -17.28870000     0.55274000   -40.34642000
  133 H                    1.0000   -18.16482000     3.08986000   -39.77428000
  134 H                    1.0000   -18.35628000     4.00721000   -37.52347000
  135 H                    1.0000   -17.25685000     4.95887000   -35.75232000
  136 H                    1.0000   -16.69687000     4.60467000   -34.11845000
  137 H                    1.0000   -15.80526000     3.98160000   -35.50385000
  138 H                    1.0000   -17.54794000     1.03003000   -33.88208000
  139 H                    1.0000   -15.97667000     1.78509000   -34.19732000
  140 H                    1.0000   -17.08391000     2.48637000   -33.01287000
  141 C                    6.0000   -18.13724000     0.90966000   -41.36641000
  142 C                    6.0000   -19.52842000     0.89578000   -41.22630000
  143 C                    6.0000   -20.33689000     1.24591000   -42.30817000
  144 C                    6.0000   -19.74257000     1.58943000   -43.52740000
  145 C                    6.0000   -18.35411000     1.55278000   -43.68616000
  146 C                    6.0000   -17.55175000     1.20848000   -42.59858000
  147 H                    1.0000   -19.98418000     0.61335000   -40.28061000
  148 H                    1.0000   -21.41879000     1.24075000   -42.19549000
  149 S                   16.0000   -20.77896000     2.05330000   -44.89726000
  150 H                    1.0000   -17.89130000     1.78573000   -44.64257000
  151 H                    1.0000   -16.47054000     1.17418000   -42.70771000
  152 C                    6.0000   -21.26489000     3.73493000   -44.58600000
  153 O                    8.0000   -21.96727000     1.22206000   -44.82786000
  154 O                    8.0000   -19.95701000     2.06353000   -46.09397000
  155 C                    6.0000   -22.56031000     4.01760000   -44.14509000
  156 C                    6.0000   -22.92412000     5.34115000   -43.89795000
  157 C                    6.0000   -22.00125000     6.36978000   -44.09792000
  158 C                    6.0000   -20.71281000     6.08183000   -44.55185000
  159 C                    6.0000   -20.34019000     4.76164000   -44.80194000
  160 H                    1.0000   -23.28782000     3.22310000   -43.99475000
  161 H                    1.0000   -23.92938000     5.57356000   -43.55409000
  162 H                    1.0000   -22.29037000     7.40090000   -43.90728000
  163 H                    1.0000   -20.00256000     6.88882000   -44.71623000
  164 H                    1.0000   -19.33917000     4.54448000   -45.16761000
 
      Atomic Mass 
      ----------- 
 
      O                 15.994910
      C                 12.000000
      H                  1.007825
      S                 31.972070
 

 Effective nuclear repulsion energy (a.u.)   15528.7246056655

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
 ****************  2058.2454027622 ****************
 
 
            XYZ format geometry
            -------------------
   164
 geometry
 O                    -8.80880000     3.49361000   -12.08015000
 C                    -9.40638000     2.73080000   -13.03864000
 C                    -8.75534000     1.64703000   -13.61319000
 C                    -9.40475000     0.88898000   -14.59432000
 C                   -10.70986000     1.20474000   -15.01405000
 C                   -11.34122000     2.31049000   -14.40633000
 C                   -10.69347000     3.06814000   -13.42804000
 H                    -7.74832000     1.37350000   -13.31433000
 H                    -8.86263000     0.04758000   -15.01672000
 C                   -11.46901000     0.38540000   -16.08672000
 H                   -12.34960000     2.59746000   -14.69979000
 H                   -11.19445000     3.91858000   -12.97475000
 C                   -11.97162000     1.28259000   -17.24586000
 C                   -10.60327000    -0.71520000   -16.75295000
 C                   -12.60975000    -0.35295000   -15.33721000
 C                   -13.26134000     1.15718000   -17.79311000
 C                   -13.66692000     1.94560000   -18.87474000
 C                   -12.78407000     2.86121000   -19.43857000
 C                   -11.51357000     3.03389000   -18.89643000
 C                   -11.10623000     2.23695000   -17.82316000
 H                   -13.97698000     0.44112000   -17.39899000
 H                   -14.66783000     1.83465000   -19.28262000
 O                   -13.23305000     3.62004000   -20.49094000
 H                   -10.83446000     3.77544000   -19.30776000
 H                   -10.09902000     2.37342000   -17.43231000
 H                   -11.17178000    -1.25726000   -17.51937000
 H                    -9.71659000    -0.29902000   -17.24634000
 H                   -10.26173000    -1.45931000   -16.02358000
 H                   -12.21894000    -0.92069000   -14.48323000
 H                   -13.36502000     0.34046000   -14.94850000
 H                   -13.12547000    -1.07177000   -15.98479000
 C                   -12.57099000     3.52201000   -21.69724000
 C                   -11.77568000     2.43876000   -22.08628000
 C                   -11.16281000     2.43388000   -23.34134000
 C                   -11.37739000     3.50056000   -24.21992000
 C                   -12.17949000     4.58079000   -23.84674000
 C                   -12.77858000     4.58417000   -22.58459000
 H                   -11.61796000     1.59032000   -21.42529000
 H                   -10.52169000     1.60068000   -23.61868000
 S                   -10.59075000     3.47665000   -25.81613000
 H                   -12.34193000     5.42012000   -24.51963000
 H                   -13.40685000     5.42082000   -22.28702000
 C                   -11.46595000     2.26093000   -26.77914000
 O                   -10.82027000     4.76661000   -26.44169000
 O                    -9.23920000     2.98602000   -25.61711000
 C                   -12.52361000     2.65946000   -27.60396000
 C                   -13.21319000     1.69865000   -28.34435000
 C                   -12.84954000     0.35474000   -28.24192000
 C                   -11.76210000    -0.03621000   -27.45699000
 C                   -11.06411000     0.92110000   -26.72176000
 H                   -12.81388000     3.70535000   -27.67724000
 H                   -14.03860000     1.99105000   -28.98809000
 O                   -13.55325000    -0.57075000   -28.97361000
 H                   -11.46411000    -1.08072000   -27.41718000
 H                   -10.21568000     0.61607000   -26.11333000
 H                    -7.91937000     3.14122000   -11.91449000
 C                   -14.33302000    -1.46491000   -28.26983000
 C                   -14.90319000    -1.20179000   -27.02562000
 C                   -15.71103000    -2.16148000   -26.41101000
 C                   -15.99243000    -3.39670000   -27.03109000
 C                   -15.41047000    -3.64001000   -28.28560000
 C                   -14.59476000    -2.68089000   -28.89951000
 H                   -14.74607000    -0.25425000   -26.51937000
 H                   -16.14169000    -1.92434000   -25.43939000
 C                   -16.91845000    -4.41134000   -26.31520000
 H                   -15.57896000    -4.57223000   -28.81759000
 H                   -14.16304000    -2.88754000   -29.87573000
 C                   -18.23121000    -3.71492000   -25.87453000
 C                   -17.32040000    -5.62206000   -27.19802000
 C                   -16.09822000    -4.99948000   -25.13776000
 C                   -19.05451000    -3.11116000   -26.84903000
 C                   -20.21399000    -2.41812000   -26.49446000
 C                   -20.56188000    -2.29483000   -25.15140000
 C                   -19.79091000    -2.91771000   -24.17370000
 C                   -18.63298000    -3.61773000   -24.53092000
 H                   -18.78411000    -3.16018000   -27.90247000
 H                   -20.82829000    -1.97187000   -27.27099000
 O                   -21.68572000    -1.61939000   -24.73341000
 H                   -20.07963000    -2.84610000   -23.12837000
 H                   -18.05248000    -4.06877000   -23.73085000
 H                   -17.80986000    -5.31685000   -28.13010000
 H                   -16.44961000    -6.23000000   -27.47153000
 H                   -18.01841000    -6.28159000   -26.66709000
 H                   -16.66495000    -5.76610000   -24.59579000
 H                   -15.17576000    -5.47277000   -25.49754000
 H                   -15.79991000    -4.23313000   -24.41259000
 C                   -21.90118000    -0.36640000   -25.26447000
 C                   -23.20845000    -0.06184000   -25.65202000
 C                   -23.50510000     1.19419000   -26.18416000
 C                   -22.48587000     2.14203000   -26.31442000
 C                   -21.18471000     1.85986000   -25.88316000
 C                   -20.89431000     0.60072000   -25.35523000
 H                   -23.99359000    -0.80537000   -25.54022000
 H                   -24.52541000     1.42573000   -26.48278000
 S                   -22.86351000     3.74434000   -26.99605000
 H                   -20.39707000     2.60746000   -25.95025000
 H                   -19.88573000     0.38343000   -25.01184000
 C                   -22.89073000     3.57898000   -28.76659000
 O                   -24.21167000     4.06755000   -26.56431000
 O                   -21.75455000     4.62778000   -26.68845000
 C                   -23.93254000     4.15252000   -29.50449000
 C                   -23.92602000     4.04880000   -30.89873000
 C                   -22.88429000     3.38377000   -31.54774000
 C                   -21.86917000     2.77424000   -30.79583000
 C                   -21.86335000     2.88277000   -29.40518000
 H                   -24.73596000     4.69224000   -29.00846000
 H                   -24.72421000     4.50546000   -31.48006000
 O                   -22.93467000     3.35069000   -32.92971000
 H                   -21.06591000     2.22625000   -31.28063000
 H                   -21.04420000     2.43848000   -28.84545000
 C                   -21.71949000     3.32078000   -33.57358000
 C                   -20.84261000     4.40156000   -33.49786000
 C                   -19.55680000     4.29057000   -34.03352000
 C                   -19.13450000     3.10719000   -34.66550000
 C                   -20.07706000     2.06371000   -34.80133000
 C                   -21.36427000     2.17271000   -34.27070000
 H                   -21.13718000     5.30952000   -32.97889000
 H                   -18.88653000     5.13569000   -33.90281000
 C                   -17.66652000     2.87903000   -35.10013000
 H                   -19.80087000     1.13238000   -35.29222000
 H                   -22.06111000     1.34345000   -34.35204000
 C                   -17.58311000     2.24733000   -36.51015000
 C                   -16.81494000     4.17869000   -35.12222000
 C                   -17.03362000     1.99240000   -33.99178000
 C                   -17.12268000     0.93697000   -36.72818000
 C                   -17.05265000     0.40000000   -38.01743000
 C                   -17.44402000     1.15633000   -39.11905000
 C                   -17.88864000     2.46377000   -38.93088000
 C                   -17.97814000     2.99309000   -37.63882000
 H                   -16.80552000     0.30138000   -35.90622000
 H                   -16.68655000    -0.61374000   -38.15965000
 O                   -17.28870000     0.55274000   -40.34642000
 H                   -18.16482000     3.08986000   -39.77428000
 H                   -18.35628000     4.00721000   -37.52347000
 H                   -17.25685000     4.95887000   -35.75232000
 H                   -16.69687000     4.60467000   -34.11845000
 H                   -15.80526000     3.98160000   -35.50385000
 H                   -17.54794000     1.03003000   -33.88208000
 H                   -15.97667000     1.78509000   -34.19732000
 H                   -17.08391000     2.48637000   -33.01287000
 C                   -18.13724000     0.90966000   -41.36641000
 C                   -19.52842000     0.89578000   -41.22630000
 C                   -20.33689000     1.24591000   -42.30817000
 C                   -19.74257000     1.58943000   -43.52740000
 C                   -18.35411000     1.55278000   -43.68616000
 C                   -17.55175000     1.20848000   -42.59858000
 H                   -19.98418000     0.61335000   -40.28061000
 H                   -21.41879000     1.24075000   -42.19549000
 S                   -20.77896000     2.05330000   -44.89726000
 H                   -17.89130000     1.78573000   -44.64257000
 H                   -16.47054000     1.17418000   -42.70771000
 C                   -21.26489000     3.73493000   -44.58600000
 O                   -21.96727000     1.22206000   -44.82786000
 O                   -19.95701000     2.06353000   -46.09397000
 C                   -22.56031000     4.01760000   -44.14509000
 C                   -22.92412000     5.34115000   -43.89795000
 C                   -22.00125000     6.36978000   -44.09792000
 C                   -20.71281000     6.08183000   -44.55185000
 C                   -20.34019000     4.76164000   -44.80194000
 H                   -23.28782000     3.22310000   -43.99475000
 H                   -23.92938000     5.57356000   -43.55409000
 H                   -22.29037000     7.40090000   -43.90728000
 H                   -20.00256000     6.88882000   -44.71623000
 H                   -19.33917000     4.54448000   -45.16761000
 
 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 C                |   1 O                |     2.57564  |     1.36297
    3 C                |   2 C                |     2.62428  |     1.38871
    4 C                |   3 C                |     2.64493  |     1.39964
    5 C                |   4 C                |     2.65854  |     1.40684
    6 C                |   5 C                |     2.66620  |     1.41089
    7 C                |   2 C                |     2.61987  |     1.38637
    7 C                |   6 C                |     2.63931  |     1.39666
    8 H                |   3 C                |     2.05122  |     1.08546
    9 H                |   4 C                |     2.05300  |     1.08640
   10 C                |   5 C                |     2.92648  |     1.54863
   11 H                |   6 C                |     2.05737  |     1.08872
   12 H                |   7 C                |     2.05251  |     1.08614
   13 C                |  10 C                |     2.92827  |     1.54957
   14 C                |  10 C                |     2.93041  |     1.55071
   15 C                |  10 C                |     2.93256  |     1.55184
   16 C                |  13 C                |     2.65813  |     1.40662
   17 C                |  16 C                |     2.64293  |     1.39858
   18 C                |  17 C                |     2.62914  |     1.39128
   19 C                |  18 C                |     2.63066  |     1.39209
   20 C                |  13 C                |     2.66778  |     1.41173
   20 C                |  19 C                |     2.64085  |     1.39748
   21 H                |  16 C                |     2.05295  |     1.08638
   22 H                |  17 C                |     2.05320  |     1.08651
   23 O                |  18 C                |     2.59443  |     1.37291
   24 H                |  19 C                |     2.05301  |     1.08641
   25 H                |  20 C                |     2.05786  |     1.08897
   26 H                |  14 C                |     2.07391  |     1.09747
   27 H                |  14 C                |     2.07254  |     1.09674
   28 H                |  14 C                |     2.07210  |     1.09651
   29 H                |  15 C                |     2.07383  |     1.09743
   30 H                |  15 C                |     2.07211  |     1.09652
   31 H                |  15 C                |     2.07184  |     1.09637
   32 C                |  23 O                |     2.60693  |     1.37953
   33 C                |  32 C                |     2.64379  |     1.39904
   34 C                |  33 C                |     2.63941  |     1.39671
   35 C                |  34 C                |     2.64275  |     1.39848
   36 C                |  35 C                |     2.63854  |     1.39625
   37 C                |  32 C                |     2.64472  |     1.39952
   37 C                |  36 C                |     2.64017  |     1.39712
   38 H                |  33 C                |     2.05419  |     1.08703
   39 H                |  34 C                |     2.05466  |     1.08728
   40 S                |  35 C                |     3.36311  |     1.77968
   41 H                |  36 C                |     2.05593  |     1.08795
   42 H                |  37 C                |     2.05560  |     1.08777
   43 C                |  40 S                |     3.36527  |     1.78083
   44 O                |  40 S                |     2.74369  |     1.45190
   45 O                |  40 S                |     2.74304  |     1.45156
   46 C                |  43 C                |     2.64413  |     1.39921
   47 C                |  46 C                |     2.63673  |     1.39530
   48 C                |  47 C                |     2.63807  |     1.39600
   49 C                |  48 C                |     2.63986  |     1.39695
   50 C                |  43 C                |     2.64556  |     1.39997
   50 C                |  49 C                |     2.63493  |     1.39434
   51 H                |  46 C                |     2.05582  |     1.08789
   52 H                |  47 C                |     2.05381  |     1.08683
   53 O                |  48 C                |     2.59596  |     1.37372
   54 H                |  49 C                |     2.05397  |     1.08691
   55 H                |  50 C                |     2.05543  |     1.08769
   56 H                |   1 O                |     1.83479  |     0.97093
   57 C                |  53 O                |     2.60677  |     1.37945
   58 C                |  57 C                |     2.63370  |     1.39369
   59 C                |  58 C                |     2.63978  |     1.39691
   60 C                |  59 C                |     2.66542  |     1.41048
   61 C                |  60 C                |     2.65348  |     1.40416
   62 C                |  57 C                |     2.63453  |     1.39413
   62 C                |  61 C                |     2.64709  |     1.40078
   63 H                |  58 C                |     2.05173  |     1.08573
   64 H                |  59 C                |     2.05776  |     1.08892
   65 C                |  60 C                |     2.92725  |     1.54903
   66 H                |  61 C                |     2.05315  |     1.08648
   67 H                |  62 C                |     2.05459  |     1.08724
   68 C                |  65 C                |     2.92909  |     1.55001
   69 C                |  65 C                |     2.93168  |     1.55138
   70 C                |  65 C                |     2.93063  |     1.55082
   71 C                |  68 C                |     2.66713  |     1.41138
   72 C                |  71 C                |     2.63914  |     1.39657
   73 C                |  72 C                |     2.63211  |     1.39285
   74 C                |  73 C                |     2.63091  |     1.39222
   75 C                |  68 C                |     2.65650  |     1.40576
   75 C                |  74 C                |     2.64456  |     1.39944
   76 H                |  71 C                |     2.05733  |     1.08869
   77 H                |  72 C                |     2.05233  |     1.08605
   78 O                |  73 C                |     2.60066  |     1.37621
   79 H                |  74 C                |     2.05381  |     1.08683
   80 H                |  75 C                |     2.05323  |     1.08652
   81 H                |  69 C                |     2.07138  |     1.09613
   82 H                |  69 C                |     2.07240  |     1.09666
   83 H                |  69 C                |     2.07361  |     1.09731
   84 H                |  70 C                |     2.07235  |     1.09664
   85 H                |  70 C                |     2.07386  |     1.09744
   86 H                |  70 C                |     2.07195  |     1.09643
   87 C                |  78 O                |     2.60373  |     1.37784
   88 C                |  87 C                |     2.64015  |     1.39711
   89 C                |  88 C                |     2.63804  |     1.39599
   90 C                |  89 C                |     2.64170  |     1.39793
   91 C                |  90 C                |     2.64469  |     1.39951
   92 C                |  87 C                |     2.64382  |     1.39905
   92 C                |  91 C                |     2.63783  |     1.39588
   93 H                |  88 C                |     2.05432  |     1.08710
   94 H                |  89 C                |     2.05609  |     1.08803
   95 S                |  90 C                |     3.36702  |     1.78175
   96 H                |  91 C                |     2.05606  |     1.08802
   97 H                |  92 C                |     2.05482  |     1.08737
   98 C                |  95 S                |     3.36079  |     1.77845
   99 O                |  95 S                |     2.74394  |     1.45203
  100 O                |  95 S                |     2.74165  |     1.45082
  101 C                |  98 C                |     2.64481  |     1.39958
  102 C                | 101 C                |     2.64204  |     1.39811
  103 C                | 102 C                |     2.63797  |     1.39595
  104 C                | 103 C                |     2.65058  |     1.40263
  105 C                |  98 C                |     2.63752  |     1.39571
  105 C                | 104 C                |     2.63596  |     1.39489
  106 H                | 101 C                |     2.05523  |     1.08758
  107 H                | 102 C                |     2.05589  |     1.08793
  108 O                | 103 C                |     2.61403  |     1.38328
  109 H                | 104 C                |     2.05325  |     1.08653
  110 H                | 105 C                |     2.05424  |     1.08706
  111 C                | 108 O                |     2.59940  |     1.37555
  112 C                | 111 C                |     2.63394  |     1.39382
  113 C                | 112 C                |     2.64059  |     1.39734
  114 C                | 113 C                |     2.65782  |     1.40646
  115 C                | 114 C                |     2.66961  |     1.41270
  116 C                | 111 C                |     2.62544  |     1.38932
  116 C                | 115 C                |     2.63910  |     1.39655
  117 H                | 112 C                |     2.05320  |     1.08650
  118 H                | 113 C                |     2.05327  |     1.08654
  119 C                | 114 C                |     2.92506  |     1.54788
  120 H                | 115 C                |     2.05679  |     1.08841
  121 H                | 116 C                |     2.05266  |     1.08622
  122 C                | 119 C                |     2.92399  |     1.54731
  123 C                | 119 C                |     2.93656  |     1.55396
  124 C                | 119 C                |     2.93676  |     1.55406
  125 C                | 122 C                |     2.65678  |     1.40591
  126 C                | 125 C                |     2.64251  |     1.39836
  127 C                | 126 C                |     2.63125  |     1.39240
  128 C                | 127 C                |     2.63378  |     1.39373
  129 C                | 122 C                |     2.66317  |     1.40929
  129 C                | 128 C                |     2.64400  |     1.39915
  130 H                | 125 C                |     2.05293  |     1.08636
  131 H                | 126 C                |     2.05444  |     1.08716
  132 O                | 127 C                |     2.60130  |     1.37655
  133 H                | 128 C                |     2.05241  |     1.08609
  134 H                | 129 C                |     2.05688  |     1.08846
  135 H                | 123 C                |     2.07095  |     1.09590
  136 H                | 123 C                |     2.07264  |     1.09679
  137 H                | 123 C                |     2.07349  |     1.09724
  138 H                | 124 C                |     2.07243  |     1.09668
  139 H                | 124 C                |     2.07213  |     1.09653
  140 H                | 124 C                |     2.07423  |     1.09763
  141 C                | 132 O                |     2.59643  |     1.37397
  142 C                | 141 C                |     2.64238  |     1.39829
  143 C                | 142 C                |     2.63660  |     1.39523
  144 C                | 143 C                |     2.64409  |     1.39919
  145 C                | 144 C                |     2.64181  |     1.39799
  146 C                | 141 C                |     2.63909  |     1.39654
  146 C                | 145 C                |     2.63558  |     1.39469
  147 H                | 142 C                |     2.05434  |     1.08711
  148 H                | 143 C                |     2.05558  |     1.08776
  149 S                | 144 C                |     3.36233  |     1.77927
  150 H                | 145 C                |     2.05553  |     1.08774
  151 H                | 146 C                |     2.05459  |     1.08724
  152 C                | 149 S                |     3.35972  |     1.77789
  153 O                | 149 S                |     2.74359  |     1.45185
  154 O                | 149 S                |     2.74357  |     1.45183
  155 C                | 152 C                |     2.64049  |     1.39729
  156 C                | 155 C                |     2.63562  |     1.39471
  157 C                | 156 C                |     2.63869  |     1.39634
  158 C                | 157 C                |     2.63821  |     1.39608
  159 C                | 152 C                |     2.64280  |     1.39851
  159 C                | 158 C                |     2.63499  |     1.39438
  160 H                | 155 C                |     2.05547  |     1.08771
  161 H                | 156 C                |     2.05520  |     1.08757
  162 H                | 157 C                |     2.05550  |     1.08772
  163 H                | 158 C                |     2.05512  |     1.08752
  164 H                | 159 C                |     2.05530  |     1.08762
 ------------------------------------------------------------------------------
                         number of included internuclear distances:        175
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 C                |   1 O                |  56 H                |   108.57
    1 O                |   2 C                |   3 C                |   121.48
    1 O                |   2 C                |   7 C                |   117.93
    3 C                |   2 C                |   7 C                |   120.59
    2 C                |   3 C                |   4 C                |   119.68
    2 C                |   3 C                |   8 H                |   121.18
    4 C                |   3 C                |   8 H                |   119.14
    3 C                |   4 C                |   5 C                |   121.20
    3 C                |   4 C                |   9 H                |   117.42
    5 C                |   4 C                |   9 H                |   121.38
    4 C                |   5 C                |   6 C                |   117.55
    4 C                |   5 C                |  10 C                |   122.87
    6 C                |   5 C                |  10 C                |   119.58
    5 C                |   6 C                |   7 C                |   121.29
    5 C                |   6 C                |  11 H                |   120.33
    7 C                |   6 C                |  11 H                |   118.38
    2 C                |   7 C                |   6 C                |   119.69
    2 C                |   7 C                |  12 H                |   120.10
    6 C                |   7 C                |  12 H                |   120.21
    5 C                |  10 C                |  13 C                |   111.77
    5 C                |  10 C                |  14 C                |   113.54
    5 C                |  10 C                |  15 C                |   106.11
   13 C                |  10 C                |  14 C                |   105.70
   13 C                |  10 C                |  15 C                |   113.47
   14 C                |  10 C                |  15 C                |   106.27
   10 C                |  13 C                |  16 C                |   122.47
   10 C                |  13 C                |  20 C                |   119.90
   16 C                |  13 C                |  20 C                |   117.60
   10 C                |  14 C                |  26 H                |   111.19
   10 C                |  14 C                |  27 H                |   112.04
   10 C                |  14 C                |  28 H                |   111.70
   26 H                |  14 C                |  27 H                |   106.98
   26 H                |  14 C                |  28 H                |   106.90
   27 H                |  14 C                |  28 H                |   107.75
   10 C                |  15 C                |  29 H                |   111.11
   10 C                |  15 C                |  30 H                |   112.13
   10 C                |  15 C                |  31 H                |   111.87
   29 H                |  15 C                |  30 H                |   107.25
   29 H                |  15 C                |  31 H                |   106.74
   30 H                |  15 C                |  31 H                |   107.46
   13 C                |  16 C                |  17 C                |   121.10
   13 C                |  16 C                |  21 H                |   121.44
   17 C                |  16 C                |  21 H                |   117.46
   16 C                |  17 C                |  18 C                |   120.03
   16 C                |  17 C                |  22 H                |   119.99
   18 C                |  17 C                |  22 H                |   119.98
   17 C                |  18 C                |  19 C                |   120.19
   17 C                |  18 C                |  23 O                |   117.83
   19 C                |  18 C                |  23 O                |   121.90
   18 C                |  19 C                |  20 C                |   119.63
   18 C                |  19 C                |  24 H                |   120.51
   20 C                |  19 C                |  24 H                |   119.86
   13 C                |  20 C                |  19 C                |   121.39
   13 C                |  20 C                |  25 H                |   120.33
   19 C                |  20 C                |  25 H                |   118.28
   18 C                |  23 O                |  32 C                |   118.30
   23 O                |  32 C                |  33 C                |   124.82
   23 O                |  32 C                |  37 C                |   115.42
   33 C                |  32 C                |  37 C                |   119.71
   32 C                |  33 C                |  34 C                |   120.13
   32 C                |  33 C                |  38 H                |   121.18
   34 C                |  33 C                |  38 H                |   118.69
   33 C                |  34 C                |  35 C                |   119.64
   33 C                |  34 C                |  39 H                |   119.38
   35 C                |  34 C                |  39 H                |   120.98
   34 C                |  35 C                |  36 C                |   120.69
   34 C                |  35 C                |  40 S                |   119.04
   36 C                |  35 C                |  40 S                |   120.27
   35 C                |  36 C                |  37 C                |   119.32
   35 C                |  36 C                |  41 H                |   121.15
   37 C                |  36 C                |  41 H                |   119.53
   32 C                |  37 C                |  36 C                |   120.49
   32 C                |  37 C                |  42 H                |   119.73
   36 C                |  37 C                |  42 H                |   119.78
   35 C                |  40 S                |  43 C                |   106.08
   35 C                |  40 S                |  44 O                |   107.74
   35 C                |  40 S                |  45 O                |   107.05
   43 C                |  40 S                |  44 O                |   107.21
   43 C                |  40 S                |  45 O                |   107.52
   44 O                |  40 S                |  45 O                |   120.44
   40 S                |  43 C                |  46 C                |   119.72
   40 S                |  43 C                |  50 C                |   119.35
   46 C                |  43 C                |  50 C                |   120.91
   43 C                |  46 C                |  47 C                |   119.36
   43 C                |  46 C                |  51 H                |   121.01
   47 C                |  46 C                |  51 H                |   119.63
   46 C                |  47 C                |  48 C                |   119.69
   46 C                |  47 C                |  52 H                |   120.29
   48 C                |  47 C                |  52 H                |   120.02
   47 C                |  48 C                |  49 C                |   120.89
   47 C                |  48 C                |  53 O                |   118.43
   49 C                |  48 C                |  53 O                |   120.63
   48 C                |  49 C                |  50 C                |   119.59
   48 C                |  49 C                |  54 H                |   120.19
   50 C                |  49 C                |  54 H                |   120.21
   43 C                |  50 C                |  49 C                |   119.46
   43 C                |  50 C                |  55 H                |   121.01
   49 C                |  50 C                |  55 H                |   119.53
   48 C                |  53 O                |  57 C                |   117.03
   53 O                |  57 C                |  58 C                |   124.36
   53 O                |  57 C                |  62 C                |   116.17
   58 C                |  57 C                |  62 C                |   119.41
   57 C                |  58 C                |  59 C                |   119.98
   57 C                |  58 C                |  63 H                |   121.45
   59 C                |  58 C                |  63 H                |   118.56
   58 C                |  59 C                |  60 C                |   121.57
   58 C                |  59 C                |  64 H                |   118.14
   60 C                |  59 C                |  64 H                |   120.27
   59 C                |  60 C                |  61 C                |   117.51
   59 C                |  60 C                |  65 C                |   119.32
   61 C                |  60 C                |  65 C                |   123.17
   60 C                |  61 C                |  62 C                |   120.95
   60 C                |  61 C                |  66 H                |   121.46
   62 C                |  61 C                |  66 H                |   117.59
   57 C                |  62 C                |  61 C                |   120.57
   57 C                |  62 C                |  67 H                |   119.79
   61 C                |  62 C                |  67 H                |   119.64
   60 C                |  65 C                |  68 C                |   110.08
   60 C                |  65 C                |  69 C                |   113.77
   60 C                |  65 C                |  70 C                |   106.45
   68 C                |  65 C                |  69 C                |   107.04
   68 C                |  65 C                |  70 C                |   113.73
   69 C                |  65 C                |  70 C                |   105.85
   65 C                |  68 C                |  71 C                |   119.34
   65 C                |  68 C                |  75 C                |   123.01
   71 C                |  68 C                |  75 C                |   117.62
   65 C                |  69 C                |  81 H                |   112.48
   65 C                |  69 C                |  82 H                |   111.64
   65 C                |  69 C                |  83 H                |   111.01
   81 H                |  69 C                |  82 H                |   107.27
   81 H                |  69 C                |  83 H                |   107.14
   82 H                |  69 C                |  83 H                |   107.01
   65 C                |  70 C                |  84 H                |   111.53
   65 C                |  70 C                |  85 H                |   111.05
   65 C                |  70 C                |  86 H                |   112.39
   84 H                |  70 C                |  85 H                |   107.15
   84 H                |  70 C                |  86 H                |   107.60
   85 H                |  70 C                |  86 H                |   106.83
   68 C                |  71 C                |  72 C                |   121.42
   68 C                |  71 C                |  76 H                |   120.26
   72 C                |  71 C                |  76 H                |   118.31
   71 C                |  72 C                |  73 C                |   119.74
   71 C                |  72 C                |  77 H                |   119.47
   73 C                |  72 C                |  77 H                |   120.78
   72 C                |  73 C                |  74 C                |   119.95
   72 C                |  73 C                |  78 O                |   122.70
   74 C                |  73 C                |  78 O                |   117.29
   73 C                |  74 C                |  75 C                |   120.18
   73 C                |  74 C                |  79 H                |   119.92
   75 C                |  74 C                |  79 H                |   119.89
   68 C                |  75 C                |  74 C                |   121.00
   68 C                |  75 C                |  80 H                |   121.49
   74 C                |  75 C                |  80 H                |   117.50
   73 C                |  78 O                |  87 C                |   117.19
   78 O                |  87 C                |  88 C                |   116.84
   78 O                |  87 C                |  92 C                |   122.76
   88 C                |  87 C                |  92 C                |   120.31
   87 C                |  88 C                |  89 C                |   120.05
   87 C                |  88 C                |  93 H                |   119.88
   89 C                |  88 C                |  93 H                |   120.07
   88 C                |  89 C                |  90 C                |   119.38
   88 C                |  89 C                |  94 H                |   119.69
   90 C                |  89 C                |  94 H                |   120.92
   89 C                |  90 C                |  91 C                |   120.83
   89 C                |  90 C                |  95 S                |   119.40
   91 C                |  90 C                |  95 S                |   119.75
   90 C                |  91 C                |  92 C                |   119.46
   90 C                |  91 C                |  96 H                |   121.03
   92 C                |  91 C                |  96 H                |   119.51
   87 C                |  92 C                |  91 C                |   119.89
   87 C                |  92 C                |  97 H                |   120.59
   91 C                |  92 C                |  97 H                |   119.52
   90 C                |  95 S                |  98 C                |   107.49
   90 C                |  95 S                |  99 O                |   106.45
   90 C                |  95 S                | 100 O                |   107.73
   98 C                |  95 S                |  99 O                |   107.61
   98 C                |  95 S                | 100 O                |   106.22
   99 O                |  95 S                | 100 O                |   120.74
   95 S                |  98 C                | 101 C                |   119.88
   95 S                |  98 C                | 105 C                |   119.38
  101 C                |  98 C                | 105 C                |   120.74
   98 C                | 101 C                | 102 C                |   119.47
   98 C                | 101 C                | 106 H                |   120.85
  102 C                | 101 C                | 106 H                |   119.68
  101 C                | 102 C                | 103 C                |   120.16
  101 C                | 102 C                | 107 H                |   119.89
  103 C                | 102 C                | 107 H                |   119.94
  102 C                | 103 C                | 104 C                |   119.86
  102 C                | 103 C                | 108 O                |   116.66
  104 C                | 103 C                | 108 O                |   123.47
  103 C                | 104 C                | 105 C                |   120.24
  103 C                | 104 C                | 109 H                |   121.00
  105 C                | 104 C                | 109 H                |   118.75
   98 C                | 105 C                | 104 C                |   119.46
   98 C                | 105 C                | 110 H                |   121.53
  104 C                | 105 C                | 110 H                |   118.99
  103 C                | 108 O                | 111 C                |   115.85
  108 O                | 111 C                | 112 C                |   120.90
  108 O                | 111 C                | 116 C                |   118.60
  112 C                | 111 C                | 116 C                |   120.48
  111 C                | 112 C                | 113 C                |   119.77
  111 C                | 112 C                | 117 H                |   120.22
  113 C                | 112 C                | 117 H                |   119.93
  112 C                | 113 C                | 114 C                |   121.02
  112 C                | 113 C                | 118 H                |   117.37
  114 C                | 113 C                | 118 H                |   121.55
  113 C                | 114 C                | 115 C                |   117.67
  113 C                | 114 C                | 119 C                |   122.34
  115 C                | 114 C                | 119 C                |   119.79
  114 C                | 115 C                | 116 C                |   121.38
  114 C                | 115 C                | 120 H                |   120.40
  116 C                | 115 C                | 120 H                |   118.17
  111 C                | 116 C                | 115 C                |   119.39
  111 C                | 116 C                | 121 H                |   120.29
  115 C                | 116 C                | 121 H                |   120.22
  114 C                | 119 C                | 122 C                |   111.54
  114 C                | 119 C                | 123 C                |   113.61
  114 C                | 119 C                | 124 C                |   105.67
  122 C                | 119 C                | 123 C                |   107.39
  122 C                | 119 C                | 124 C                |   113.27
  123 C                | 119 C                | 124 C                |   105.31
  119 C                | 122 C                | 125 C                |   122.65
  119 C                | 122 C                | 129 C                |   119.91
  125 C                | 122 C                | 129 C                |   117.44
  119 C                | 123 C                | 135 H                |   112.50
  119 C                | 123 C                | 136 H                |   111.77
  119 C                | 123 C                | 137 H                |   111.04
  135 H                | 123 C                | 136 H                |   107.04
  135 H                | 123 C                | 137 H                |   107.40
  136 H                | 123 C                | 137 H                |   106.80
  119 C                | 124 C                | 138 H                |   112.40
  119 C                | 124 C                | 139 H                |   111.51
  119 C                | 124 C                | 140 H                |   111.14
  138 H                | 124 C                | 139 H                |   107.75
  138 H                | 124 C                | 140 H                |   106.51
  139 H                | 124 C                | 140 H                |   107.24
  122 C                | 125 C                | 126 C                |   121.15
  122 C                | 125 C                | 130 H                |   121.57
  126 C                | 125 C                | 130 H                |   117.28
  125 C                | 126 C                | 127 C                |   120.45
  125 C                | 126 C                | 131 H                |   119.71
  127 C                | 126 C                | 131 H                |   119.84
  126 C                | 127 C                | 128 C                |   119.50
  126 C                | 127 C                | 132 O                |   115.82
  128 C                | 127 C                | 132 O                |   124.59
  127 C                | 128 C                | 129 C                |   120.00
  127 C                | 128 C                | 133 H                |   121.13
  129 C                | 128 C                | 133 H                |   118.87
  122 C                | 129 C                | 128 C                |   121.43
  122 C                | 129 C                | 134 H                |   120.37
  128 C                | 129 C                | 134 H                |   118.20
  127 C                | 132 O                | 141 C                |   118.58
  132 O                | 141 C                | 142 C                |   122.51
  132 O                | 141 C                | 146 C                |   116.85
  142 C                | 141 C                | 146 C                |   120.51
  141 C                | 142 C                | 143 C                |   119.76
  141 C                | 142 C                | 147 H                |   120.45
  143 C                | 142 C                | 147 H                |   119.79
  142 C                | 143 C                | 144 C                |   119.42
  142 C                | 143 C                | 148 H                |   119.66
  144 C                | 143 C                | 148 H                |   120.92
  143 C                | 144 C                | 145 C                |   120.96
  143 C                | 144 C                | 149 S                |   119.17
  145 C                | 144 C                | 149 S                |   119.86
  144 C                | 145 C                | 146 C                |   119.29
  144 C                | 145 C                | 150 H                |   121.12
  146 C                | 145 C                | 150 H                |   119.59
  141 C                | 146 C                | 145 C                |   119.98
  141 C                | 146 C                | 151 H                |   119.92
  145 C                | 146 C                | 151 H                |   120.11
  144 C                | 149 S                | 152 C                |   105.72
  144 C                | 149 S                | 153 O                |   106.90
  144 C                | 149 S                | 154 O                |   107.86
  152 C                | 149 S                | 153 O                |   108.03
  152 C                | 149 S                | 154 O                |   107.00
  153 O                | 149 S                | 154 O                |   120.45
  149 S                | 152 C                | 155 C                |   120.00
  149 S                | 152 C                | 159 C                |   119.12
  155 C                | 152 C                | 159 C                |   120.88
  152 C                | 155 C                | 156 C                |   119.32
  152 C                | 155 C                | 160 H                |   121.06
  156 C                | 155 C                | 160 H                |   119.62
  155 C                | 156 C                | 157 C                |   120.09
  155 C                | 156 C                | 161 H                |   120.00
  157 C                | 156 C                | 161 H                |   119.92
  156 C                | 157 C                | 158 C                |   120.30
  156 C                | 157 C                | 162 H                |   119.84
  158 C                | 157 C                | 162 H                |   119.86
  157 C                | 158 C                | 159 C                |   120.01
  157 C                | 158 C                | 163 H                |   119.92
  159 C                | 158 C                | 163 H                |   120.06
  152 C                | 159 C                | 158 C                |   119.39
  152 C                | 159 C                | 164 H                |   120.92
  158 C                | 159 C                | 164 H                |   119.69
 ------------------------------------------------------------------------------
                            number of included internuclear angles:        294
 ==============================================================================



  library name resolved from: environment
  library file name is: <
 /home/scicons/cascade/apps/nwchem-6.6//src/basis/libraries/>
  


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


 
                                 NWChem DFT Module
                                 -----------------
 
 
                              Point Charge trimpolys4
 
 
                      Basis "ao basis" -> "ao basis" (cartesian)
                      -----
  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
 
  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
 
  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
 
  S (Sulphur)
  -----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  2.19171000E+04  0.001869
  1 S  3.30149000E+03  0.014230
  1 S  7.54146000E+02  0.069696
  1 S  2.12711000E+02  0.238487
  1 S  6.79896000E+01  0.483307
  1 S  2.30515000E+01  0.338074
 
  2 S  4.23735000E+02 -0.002377
  2 S  1.00710000E+02 -0.031693
  2 S  3.21599000E+01 -0.113317
  2 S  1.18079000E+01  0.056090
  2 S  4.63110000E+00  0.592255
  2 S  1.87025000E+00  0.455006
 
  3 P  4.23735000E+02  0.004061
  3 P  1.00710000E+02  0.030681
  3 P  3.21599000E+01  0.130452
  3 P  1.18079000E+01  0.327205
  3 P  4.63110000E+00  0.452851
  3 P  1.87025000E+00  0.256042
 
  4 S  2.61584000E+00 -0.250374
  4 S  9.22167000E-01  0.066957
  4 S  3.41287000E-01  1.054510
 
  5 P  2.61584000E+00 -0.014511
  5 P  9.22167000E-01  0.310263
  5 P  3.41287000E-01  0.754483
 
  6 S  1.17167000E-01  1.000000
 
  7 P  1.17167000E-01  1.000000
 
  8 D  6.50000000E-01  1.000000
 


 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31G*                  6       15   3s2p1d
 C                           6-31G*                  6       15   3s2p1d
 H                           6-31G*                  2        2   2s
 S                           6-31G*                  8       19   4s3p1d




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31G*                  6       15   3s2p1d
 C                           6-31G*                  6       15   3s2p1d
 H                           6-31G*                  2        2   2s
 S                           6-31G*                  8       19   4s3p1d


  Caching 1-el integrals 
 
            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :   164
          No. of electrons :   698
           Alpha electrons :   349
            Beta electrons :   349
          Charge           :     0
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations:  30
          This is a Direct SCF calculation.
          AO basis - number of functions:  1588
                     number of shells:   718
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04
 
              XC Information
              --------------
                         B3LYP Method XC Potential
                     Hartree-Fock (Exact) Exchange  0.200          
                        Slater Exchange Functional  0.800 local    
                    Becke 1988 Exchange Functional  0.720 non-local
              Lee-Yang-Parr Correlation Functional  0.810          
                  VWN I RPA Correlation Functional  0.190 local    
 
             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          O                   0.60       49          14.0       434
          C                   0.70       49          16.0       434
          H                   0.35       45          15.0       434
          S                   1.00       88          15.0       590
          Grid pruning is: on 
          Number of quadrature shells:  7881
          Spatial weights used:  Erf1
 
          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters         30 iters            30 iters 

 
      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08

 
      Superposition of Atomic Density Guess
      -------------------------------------
 
 Sum of atomic energies:       -5173.77966832
 
      Non-variational initial energy
      ------------------------------

 Total energy =   -5239.096180
 1-e energy   =  -38016.548014
 2-e energy   =   17248.727228
 HOMO         =      -0.221378
 LUMO         =      -0.015482
 
   Time after variat. SCF:     41.9
   Time prior to 1st pass:     41.9

 Grid_pts file          = ./pchg_trimpolys4.gridpts.000
 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
 Max. records in memory =      7        Max. recs in file   =   3333058


           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):        0.05               53710
          Stack Space remaining (MW):        6.52             6517748

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1  -5222.9961973933 -2.08D+04  4.43D-03  1.58D+01    53.4
 d= 0,ls=0.0,diis     2  -5221.7967176051  1.20D+00  3.43D-03  2.83D+01    62.0
 d= 0,ls=0.0,diis     3  -5224.2690079472 -2.47D+00  1.05D-03  3.09D+00    70.5
 d= 0,ls=0.0,diis     4  -5224.5117130660 -2.43D-01  4.64D-04  5.57D-01    79.0
 d= 0,ls=0.0,diis     5  -5224.5750160441 -6.33D-02  1.65D-04  6.79D-02    87.4
  Resetting Diis
 d= 0,ls=0.0,diis     6  -5224.5835542062 -8.54D-03  5.91D-05  7.53D-03    96.1
 d= 0,ls=0.0,diis     7  -5224.5843838618 -8.30D-04  5.60D-05  1.08D-03   105.6
 d= 0,ls=0.0,diis     8  -5224.5838575852  5.26D-04  3.82D-05  4.92D-03   115.2
 d= 0,ls=0.0,diis     9  -5224.5845210258 -6.63D-04  3.58D-06  3.68D-05   124.7
 d= 0,ls=0.0,diis    10  -5224.5845253609 -4.34D-06  1.11D-06  3.41D-06   134.3
 d= 0,ls=0.0,diis    11  -5224.5845257412 -3.80D-07  3.79D-07  4.19D-07   143.8


         Total DFT energy =    -5224.584525741240
      One electron energy =   -38071.017428081461
           Coulomb energy =    17963.139696873390
    Exchange-Corr. energy =     -645.431400198625
 Nuclear repulsion energy =    15528.724605665455

 Numeric. integr. density =      698.000000950451

     Total iterative time =    102.0s


 
                       DFT Final Molecular Orbital Analysis
                       ------------------------------------
 
 Vector  108  Occ=2.000000D+00  E=-6.081426D+00
              MO Center= -2.3D+01,  3.7D+00, -2.7D+01, r^2= 6.8D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   912      0.900333   95 S  pz             911     -0.394159   95 S  py       
 
 Vector  109  Occ=2.000000D+00  E=-1.104992D+00
              MO Center= -2.1D+01,  1.8D+00, -4.5D+01, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1441      0.494437  149 S  s             1475      0.250105  153 O  s        
  1490      0.249738  154 O  s             1479      0.241650  153 O  s        
  1494      0.241843  154 O  s             1437     -0.236595  149 S  s        
 
 Vector  110  Occ=2.000000D+00  E=-1.104655D+00
              MO Center= -1.0D+01,  3.7D+00, -2.6D+01, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   383      0.493712   40 S  s              417      0.251807   44 O  s        
   432      0.248459   45 O  s              421      0.241013   44 O  s        
   436      0.241825   45 O  s              379     -0.236490   40 S  s        
 
 Vector  111  Occ=2.000000D+00  E=-1.103180D+00
              MO Center= -2.3D+01,  4.1D+00, -2.7D+01, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   913      0.493896   95 S  s              947      0.250304   99 O  s        
   962      0.249477  100 O  s              951      0.240965   99 O  s        
   966      0.240136  100 O  s              909     -0.236851   95 S  s        
 
 Vector  112  Occ=2.000000D+00  E=-1.097796D+00
              MO Center= -1.7D+01,  7.1D-01, -4.0D+01, r^2= 7.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1316      0.501512  132 O  s             1312      0.426117  132 O  s        
  1311     -0.200164  132 O  s        
 
 Vector  113  Occ=2.000000D+00  E=-1.096687D+00
              MO Center= -2.2D+01, -1.5D+00, -2.5D+01, r^2= 7.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   788      0.498532   78 O  s              784      0.425443   78 O  s        
   783     -0.199707   78 O  s        
 
 Vector  114  Occ=2.000000D+00  E=-1.096333D+00
              MO Center= -1.4D+01, -5.5D-01, -2.9D+01, r^2= 7.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   530      0.497568   53 O  s              526      0.425064   53 O  s        
   525     -0.199592   53 O  s        
 
 Vector  115  Occ=2.000000D+00  E=-1.094817D+00
              MO Center= -1.3D+01,  3.5D+00, -2.1D+01, r^2= 7.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   258      0.501328   23 O  s              254      0.426394   23 O  s        
   253     -0.200224   23 O  s        
 
 Vector  116  Occ=2.000000D+00  E=-1.092938D+00
              MO Center= -2.3D+01,  3.4D+00, -3.3D+01, r^2= 7.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1060      0.495103  108 O  s             1056      0.425091  108 O  s        
  1055     -0.199342  108 O  s        
 
 Vector  117  Occ=2.000000D+00  E=-1.062691D+00
              MO Center= -8.8D+00,  3.3D+00, -1.2D+01, r^2= 6.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.464958    1 O  s                2      0.440723    1 O  s        
     1     -0.201936    1 O  s               17      0.156620    2 C  s        
 
 Vector  118  Occ=2.000000D+00  E=-9.986775D-01
              MO Center= -2.1D+01,  1.8D+00, -4.5D+01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1475      0.320715  153 O  s             1490     -0.320773  154 O  s        
  1479      0.313224  153 O  s             1494     -0.313912  154 O  s        
  1442     -0.249369  149 S  px            1444      0.156794  149 S  pz       
 
 Vector  119  Occ=2.000000D+00  E=-9.984472D-01
              MO Center= -1.0D+01,  3.8D+00, -2.6D+01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   417      0.320652   44 O  s              432     -0.321091   45 O  s        
   436     -0.316260   45 O  s              421      0.309452   44 O  s        
   385      0.221448   40 S  py             384     -0.194910   40 S  px       
 
 Vector  120  Occ=2.000000D+00  E=-9.967066D-01
              MO Center= -2.3D+01,  4.2D+00, -2.7D+01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   947     -0.321330   99 O  s              962      0.321880  100 O  s        
   951     -0.308977   99 O  s              966      0.307696  100 O  s        
   914      0.304055   95 S  px       
 
 Vector  121  Occ=2.000000D+00  E=-8.844687D-01
              MO Center= -1.4D+01,  5.5D-01, -2.7D+01, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   402      0.153077   43 C  s        
 
 Vector  122  Occ=2.000000D+00  E=-8.836451D-01
              MO Center= -1.9D+01,  1.6D+00, -4.0D+01, r^2= 2.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1388      0.153343  144 C  s        
 
 Vector  123  Occ=2.000000D+00  E=-8.829622D-01
              MO Center= -2.0D+01,  8.3D-01, -2.7D+01, r^2= 3.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   860      0.145127   90 C  s              815      0.133986   87 C  s        
   845      0.134044   89 C  s              875      0.132461   91 C  s        
 
 Vector  124  Occ=2.000000D+00  E=-8.798946D-01
              MO Center= -2.1D+01,  2.8D+00, -3.1D+01, r^2= 4.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   932      0.130297   98 C  s             1007      0.130129  103 C  s        
  1037      0.123413  105 C  s              977      0.120253  101 C  s        
   992      0.120711  102 C  s             1022      0.117588  104 C  s        
 
 Vector  125  Occ=2.000000D+00  E=-8.794173D-01
              MO Center= -1.3D+01,  2.9D+00, -2.3D+01, r^2= 2.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   330      0.151654   35 C  s        
 
 Vector  126  Occ=2.000000D+00  E=-8.768776D-01
              MO Center= -2.1D+01,  4.6D+00, -4.3D+01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1460      0.190058  152 C  s             1565      0.173248  159 C  s        
  1505      0.170636  155 C  s             1550      0.159425  158 C  s        
  1520      0.158021  156 C  s             1535      0.155256  157 C  s        
 
 Vector  127  Occ=2.000000D+00  E=-8.741452D-01
              MO Center= -1.8D+01, -1.1D+00, -2.8D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   660      0.130473   68 C  s              592      0.122817   60 C  s        
 
 Vector  128  Occ=2.000000D+00  E=-8.729164D-01
              MO Center= -2.0D+01,  2.0D+00, -3.4D+01, r^2= 4.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1188      0.115884  122 C  s             1120      0.108247  114 C  s        
 
 Vector  129  Occ=2.000000D+00  E=-8.689553D-01
              MO Center= -1.2D+01,  1.8D+00, -1.8D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   130      0.163144   13 C  s        
 
 Vector  130  Occ=2.000000D+00  E=-8.602578D-01
              MO Center= -1.9D+01,  1.5D+00, -3.4D+01, r^2= 3.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1278     -0.109566  128 C  s             1248     -0.108422  126 C  s        
  1233     -0.107332  125 C  s             1293     -0.107157  129 C  s        
  1090      0.105437  112 C  s             1105      0.105671  113 C  s        
  1150      0.104513  116 C  s             1135      0.102064  115 C  s        
  1188     -0.102401  122 C  s             1263     -0.102499  127 C  s        
 
 Vector  131  Occ=2.000000D+00  E=-8.597507D-01
              MO Center= -1.8D+01, -1.2D+00, -2.9D+01, r^2= 3.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   562      0.111256   58 C  s              607      0.110466   61 C  s        
   622      0.110596   62 C  s              577      0.108497   59 C  s        
   592      0.106299   60 C  s              547      0.104750   57 C  s        
   720     -0.105253   72 C  s              750     -0.104373   74 C  s        
   765     -0.102541   75 C  s              705     -0.101078   71 C  s        
 
 Vector  132  Occ=2.000000D+00  E=-8.527139D-01
              MO Center= -1.1D+01,  2.0D+00, -1.6D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    62      0.153651    5 C  s        
 
 Vector  133  Occ=2.000000D+00  E=-8.223546D-01
              MO Center= -1.8D+01, -9.7D-01, -3.0D+01, r^2= 4.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   641      0.164465   65 C  s        
 
 Vector  134  Occ=2.000000D+00  E=-8.217756D-01
              MO Center= -1.8D+01,  5.6D-01, -3.2D+01, r^2= 4.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1169      0.166173  119 C  s        
 
 Vector  135  Occ=2.000000D+00  E=-8.144689D-01
              MO Center= -1.1D+01,  1.4D+00, -1.7D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   111      0.205875   10 C  s              115      0.158039   10 C  s        
 
 Vector  136  Occ=2.000000D+00  E=-7.942191D-01
              MO Center= -1.9D+01,  2.1D+00, -3.3D+01, r^2= 8.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1343     -0.110680  141 C  s             1388      0.110795  144 C  s        
   913     -0.106132   95 S  s             1441      0.105515  149 S  s        
   815      0.101373   87 C  s              860     -0.101606   90 C  s        
 
 Vector  137  Occ=2.000000D+00  E=-7.926112D-01
              MO Center= -1.6D+01,  2.0D+00, -3.3D+01, r^2= 1.1D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   402      0.121803   43 C  s              477     -0.117862   48 C  s        
   383      0.116943   40 S  s             1441     -0.114078  149 S  s        
 
 Vector  138  Occ=2.000000D+00  E=-7.902009D-01
              MO Center= -1.9D+01,  2.0D+00, -2.9D+01, r^2= 7.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   913      0.120044   95 S  s              860      0.112312   90 C  s        
 
 Vector  139  Occ=2.000000D+00  E=-7.788763D-01
              MO Center= -1.8D+01,  2.0D+00, -2.9D+01, r^2= 7.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1007      0.116381  103 C  s              932     -0.110758   98 C  s        
 
 Vector  140  Occ=2.000000D+00  E=-7.763873D-01
              MO Center= -1.6D+01,  1.9D+00, -2.9D+01, r^2= 9.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   285      0.120258   32 C  s              330     -0.114183   35 C  s        
   477     -0.109001   48 C  s        
 
 Vector  141  Occ=2.000000D+00  E=-7.750180D-01
              MO Center= -1.2D+01,  1.3D+00, -2.8D+01, r^2= 6.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   492     -0.238038   49 C  s              447      0.231817   46 C  s        
   507     -0.200756   50 C  s              462      0.198339   47 C  s        
   496     -0.180901   49 C  s              451      0.167455   46 C  s        
   466      0.151907   47 C  s        
 
 Vector  142  Occ=2.000000D+00  E=-7.741432D-01
              MO Center= -2.0D+01,  2.2D+00, -3.6D+01, r^2= 8.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1460     -0.126833  152 C  s             1535      0.125897  157 C  s        
  1373      0.122149  143 C  s              875     -0.121217   91 C  s        
  1418     -0.117102  146 C  s              830      0.115766   88 C  s        
 
 Vector  143  Occ=2.000000D+00  E=-7.731686D-01
              MO Center= -1.9D+01,  1.4D+00, -4.2D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1358      0.235809  142 C  s             1403     -0.232820  145 C  s        
  1362      0.178540  142 C  s             1373      0.174570  143 C  s        
  1418     -0.173895  146 C  s             1407     -0.170450  145 C  s        
 
 Vector  144  Occ=2.000000D+00  E=-7.724784D-01
              MO Center= -2.2D+01,  1.3D+00, -2.8D+01, r^2= 3.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   890     -0.225026   92 C  s              845      0.218914   89 C  s        
   894     -0.168285   92 C  s              875     -0.163820   91 C  s        
   830      0.159533   88 C  s              849      0.156980   89 C  s        
 
 Vector  145  Occ=2.000000D+00  E=-7.693216D-01
              MO Center= -1.2D+01,  3.4D+00, -2.3D+01, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   300      0.246598   33 C  s              345     -0.232605   36 C  s        
   315      0.198331   34 C  s              304      0.188402   33 C  s        
   360     -0.187541   37 C  s              349     -0.169374   36 C  s        
 
 Vector  146  Occ=2.000000D+00  E=-7.691276D-01
              MO Center= -2.3D+01,  3.4D+00, -3.0D+01, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1022     -0.251339  104 C  s              977      0.237303  101 C  s        
  1026     -0.190981  104 C  s             1037     -0.189922  105 C  s        
   992      0.176261  102 C  s              981      0.172714  101 C  s        
 
 Vector  147  Occ=2.000000D+00  E=-7.666023D-01
              MO Center= -2.2D+01,  5.0D+00, -4.4D+01, r^2= 3.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1505      0.229365  155 C  s             1565     -0.226549  159 C  s        
  1550     -0.220757  158 C  s             1520      0.218450  156 C  s        
  1509      0.166130  155 C  s             1554     -0.165023  158 C  s        
  1569     -0.162426  159 C  s             1524      0.161185  156 C  s        
 
 Vector  148  Occ=2.000000D+00  E=-7.607767D-01
              MO Center= -2.0D+01,  1.1D+00, -3.2D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1150     -0.175468  116 C  s             1090      0.165675  112 C  s        
  1105      0.166112  113 C  s             1135     -0.161614  115 C  s        
 
 Vector  149  Occ=2.000000D+00  E=-7.605079D-01
              MO Center= -1.9D+01, -1.0D+00, -2.9D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   720      0.181444   72 C  s              765     -0.180117   75 C  s        
   750     -0.157286   74 C  s        
 
 Vector  150  Occ=2.000000D+00  E=-7.581416D-01
              MO Center= -1.8D+01,  1.8D+00, -3.7D+01, r^2= 8.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1233      0.212180  125 C  s             1278     -0.207094  128 C  s        
  1248      0.200369  126 C  s             1293     -0.179577  129 C  s        
  1237      0.161540  125 C  s             1282     -0.156921  128 C  s        
 
 Vector  151  Occ=2.000000D+00  E=-7.576036D-01
              MO Center= -1.6D+01, -2.1D+00, -2.7D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   607     -0.208506   61 C  s              562      0.207005   58 C  s        
   622     -0.199905   62 C  s              577      0.181945   59 C  s        
   611     -0.158198   61 C  s              566      0.156690   58 C  s        
 
 Vector  152  Occ=2.000000D+00  E=-7.568174D-01
              MO Center= -1.2D+01,  2.0D+00, -1.9D+01, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   220     -0.226831   19 C  s              175      0.219173   16 C  s        
   190      0.212229   17 C  s              235     -0.198383   20 C  s        
   224     -0.173897   19 C  s              179      0.165851   16 C  s        
   194      0.160331   17 C  s        
 
 Vector  153  Occ=2.000000D+00  E=-7.509982D-01
              MO Center= -1.0D+01,  2.0D+00, -1.4D+01, r^2= 6.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    92     -0.227752    7 C  s               47      0.218592    4 C  s        
    32      0.213406    3 C  s               77     -0.196454    6 C  s        
    51      0.173042    4 C  s               96     -0.170794    7 C  s        
    36      0.160951    3 C  s        
 
 Vector  154  Occ=2.000000D+00  E=-7.463196D-01
              MO Center= -1.8D+01,  2.9D-01, -2.9D+01, r^2= 6.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   660      0.119572   68 C  s              735     -0.114816   73 C  s        
   592     -0.111489   60 C  s        
 
 Vector  155  Occ=2.000000D+00  E=-7.428064D-01
              MO Center= -1.7D+01,  1.4D+00, -3.1D+01, r^2= 8.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1188      0.125785  122 C  s             1263     -0.117633  127 C  s        
 
 Vector  156  Occ=2.000000D+00  E=-7.382999D-01
              MO Center= -1.4D+01,  1.1D+00, -2.3D+01, r^2= 7.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   130      0.135988   13 C  s              205     -0.125585   18 C  s        
 
 Vector  157  Occ=2.000000D+00  E=-7.335488D-01
              MO Center= -1.6D+01,  1.2D-01, -2.9D+01, r^2= 7.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   547      0.112839   57 C  s              592     -0.109561   60 C  s        
 
 Vector  158  Occ=2.000000D+00  E=-7.306128D-01
              MO Center= -1.9D+01,  7.3D-01, -3.1D+01, r^2= 5.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1120     -0.114535  114 C  s             1075      0.113435  111 C  s        
  1203      0.106144  123 C  s        
 
 Vector  159  Occ=2.000000D+00  E=-7.253624D-01
              MO Center= -1.1D+01,  1.3D+00, -1.6D+01, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.172822    2 C  s               62     -0.165414    5 C  s        
 
 Vector  160  Occ=2.000000D+00  E=-6.973151D-01
              MO Center= -1.7D+01, -4.9D+00, -2.6D+01, r^2= 5.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   675      0.259368   69 C  s              690     -0.256616   70 C  s        
   679      0.249300   69 C  s              694     -0.245984   70 C  s        
 
 Vector  161  Occ=2.000000D+00  E=-6.967260D-01
              MO Center= -1.7D+01,  2.9D+00, -3.5D+01, r^2= 5.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1218     -0.264782  124 C  s             1222     -0.254794  124 C  s        
  1203      0.249634  123 C  s             1207      0.241148  123 C  s        
 
 Vector  162  Occ=2.000000D+00  E=-6.922415D-01
              MO Center= -1.2D+01, -3.0D-01, -1.6D+01, r^2= 5.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   160     -0.270957   15 C  s              164     -0.260744   15 C  s        
   145      0.249826   14 C  s              149      0.239746   14 C  s        
 
 Vector  163  Occ=2.000000D+00  E=-6.859738D-01
              MO Center= -1.9D+01,  2.3D+00, -3.7D+01, r^2= 8.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1441      0.259306  149 S  s        
 
 Vector  164  Occ=2.000000D+00  E=-6.855008D-01
              MO Center= -1.6D+01,  1.8D+00, -3.1D+01, r^2= 1.0D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   383      0.219955   40 S  s             1441     -0.186318  149 S  s        
 
 Vector  165  Occ=2.000000D+00  E=-6.835445D-01
              MO Center= -1.9D+01,  1.9D+00, -2.8D+01, r^2= 5.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   913      0.256010   95 S  s              383     -0.171639   40 S  s        
 
 Vector  166  Occ=2.000000D+00  E=-6.586850D-01
              MO Center= -1.7D+01,  4.9D-01, -2.7D+01, r^2= 5.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   257      0.110137   23 O  pz       
 
 Vector  167  Occ=2.000000D+00  E=-6.537230D-01
              MO Center= -1.7D+01,  1.7D+00, -2.9D+01, r^2= 8.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   257      0.119731   23 O  pz       
 
 Vector  168  Occ=2.000000D+00  E=-6.497131D-01
              MO Center= -1.9D+01,  2.0D+00, -3.6D+01, r^2= 7.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1315      0.164478  132 O  pz       
 
 Vector  169  Occ=2.000000D+00  E=-6.420551D-01
              MO Center= -1.3D+01,  1.6D+00, -2.6D+01, r^2= 2.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   507     -0.151561   50 C  s        
 
 Vector  170  Occ=2.000000D+00  E=-6.407728D-01
              MO Center= -2.1D+01,  1.9D+00, -2.9D+01, r^2= 3.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   875     -0.139341   91 C  s              816      0.135901   87 C  px       
   861     -0.128977   90 C  px       
 
 Vector  171  Occ=2.000000D+00  E=-6.388176D-01
              MO Center= -1.9D+01,  1.5D+00, -4.2D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1373      0.187056  143 C  s             1418      0.176264  146 C  s        
  1344      0.153928  141 C  px       
 
 Vector  172  Occ=2.000000D+00  E=-6.366972D-01
              MO Center= -1.3D+01,  1.8D+00, -2.5D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   315      0.147698   34 C  s              462     -0.141477   47 C  s        
   479     -0.136696   48 C  py       
 
 Vector  173  Occ=2.000000D+00  E=-6.351916D-01
              MO Center= -2.2D+01,  2.3D+00, -2.8D+01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1037      0.165590  105 C  s        
 
 Vector  174  Occ=2.000000D+00  E=-6.320802D-01
              MO Center= -1.3D+01,  1.8D+00, -2.1D+01, r^2= 5.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.114469    1 O  px             360     -0.109081   37 C  s        
   175      0.106266   16 C  s        
 
 Vector  175  Occ=2.000000D+00  E=-6.278090D-01
              MO Center= -1.5D+01,  1.6D+00, -2.4D+01, r^2= 1.3D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.140780    1 O  px       
 
 Vector  176  Occ=2.000000D+00  E=-6.261988D-01
              MO Center= -1.8D+01,  3.0D+00, -3.2D+01, r^2= 1.0D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1105     -0.152878  113 C  s             1077      0.150120  111 C  py       
 
 Vector  177  Occ=2.000000D+00  E=-6.251699D-01
              MO Center= -2.1D+01,  4.7D+00, -4.3D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1461      0.189681  152 C  px            1550     -0.177835  158 C  s        
  1520      0.173219  156 C  s             1536     -0.174014  157 C  px       
  1505     -0.168251  155 C  s             1565      0.162689  159 C  s        
 
 Vector  178  Occ=2.000000D+00  E=-6.242204D-01
              MO Center= -1.6D+01, -1.6D-01, -2.4D+01, r^2= 7.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   738      0.140453   73 C  pz       
 
 Vector  179  Occ=2.000000D+00  E=-6.221474D-01
              MO Center= -1.7D+01, -6.9D-01, -2.5D+01, r^2= 6.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   705      0.142695   71 C  s        
 
 Vector  180  Occ=2.000000D+00  E=-6.202575D-01
              MO Center= -1.8D+01,  1.9D+00, -3.8D+01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1293      0.177706  129 C  s             1248      0.168458  126 C  s        
  1265     -0.164742  127 C  py       
 
 Vector  181  Occ=2.000000D+00  E=-6.201767D-01
              MO Center= -1.6D+01, -2.5D+00, -2.7D+01, r^2= 9.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   577      0.190052   59 C  s              581      0.154608   59 C  s        
   622      0.152379   62 C  s        
 
 Vector  182  Occ=2.000000D+00  E=-6.179822D-01
              MO Center= -1.4D+01,  2.0D+00, -2.2D+01, r^2= 5.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   235      0.171079   20 C  s        
 
 Vector  183  Occ=2.000000D+00  E=-6.150971D-01
              MO Center= -1.5D+01,  1.6D+00, -2.5D+01, r^2= 1.1D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   235      0.112463   20 C  s              239      0.103272   20 C  s        
 
 Vector  184  Occ=2.000000D+00  E=-6.098936D-01
              MO Center= -1.7D+01,  1.7D+00, -3.0D+01, r^2= 1.2D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   383      0.101984   40 S  s              913     -0.093073   95 S  s        
 
 Vector  185  Occ=2.000000D+00  E=-6.033601D-01
              MO Center= -1.8D+01,  1.9D+00, -3.0D+01, r^2= 1.1D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   383      0.099957   40 S  s             1441     -0.092601  149 S  s        
 
 Vector  186  Occ=2.000000D+00  E=-5.976456D-01
              MO Center= -1.5D+01,  1.3D+00, -2.5D+01, r^2= 7.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   464      0.087676   47 C  py             386      0.083756   40 S  pz       
   205      0.080680   18 C  s        
 
 Vector  187  Occ=2.000000D+00  E=-5.885882D-01
              MO Center= -2.0D+01,  2.3D+00, -3.3D+01, r^2= 1.0D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1441      0.160162  149 S  s              913      0.158534   95 S  s        
 
 Vector  188  Occ=2.000000D+00  E=-5.865317D-01
              MO Center= -1.5D+01,  2.3D+00, -3.1D+01, r^2= 1.2D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   383      0.149851   40 S  s             1441     -0.135631  149 S  s        
 
 Vector  189  Occ=2.000000D+00  E=-5.852704D-01
              MO Center= -1.9D+01,  2.0D+00, -3.1D+01, r^2= 8.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   913      0.142598   95 S  s        
 
 Vector  190  Occ=2.000000D+00  E=-5.703891D-01
              MO Center= -1.7D+01, -1.9D+00, -2.7D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   645      0.202712   65 C  s              641      0.169012   65 C  s        
 
 Vector  191  Occ=2.000000D+00  E=-5.697742D-01
              MO Center= -1.9D+01,  2.4D+00, -3.6D+01, r^2= 2.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1173      0.201878  119 C  s             1169      0.170557  119 C  s        
 
 Vector  192  Occ=2.000000D+00  E=-5.646368D-01
              MO Center= -1.1D+01,  2.1D+00, -1.8D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   115      0.194795   10 C  s              257     -0.180725   23 O  pz       
   111      0.163758   10 C  s        
 
 Vector  193  Occ=2.000000D+00  E=-5.629644D-01
              MO Center= -2.0D+01, -2.2D-01, -2.7D+01, r^2= 2.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   786      0.153989   78 O  py       
 
 Vector  194  Occ=2.000000D+00  E=-5.622115D-01
              MO Center= -1.8D+01,  1.6D+00, -3.9D+01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1315     -0.184193  132 O  pz            1266      0.168213  127 C  pz       
  1280     -0.151004  128 C  py       
 
 Vector  195  Occ=2.000000D+00  E=-5.618511D-01
              MO Center= -1.5D+01, -7.8D-01, -2.8D+01, r^2= 2.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   528      0.132650   53 O  py             565     -0.128644   58 C  pz       
 
 Vector  196  Occ=2.000000D+00  E=-5.611330D-01
              MO Center= -2.1D+01,  1.8D+00, -3.1D+01, r^2= 2.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1059      0.183094  108 O  pz            1076      0.160966  111 C  px       
  1010     -0.159942  103 C  pz       
 
 Vector  197  Occ=2.000000D+00  E=-5.592114D-01
              MO Center= -1.2D+01,  2.1D+00, -1.9D+01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   257      0.160882   23 O  pz       
 
 Vector  198  Occ=2.000000D+00  E=-5.504568D-01
              MO Center= -2.1D+01,  3.4D+00, -4.4D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1443      0.239400  149 S  py            1462     -0.164344  152 C  py       
  1442     -0.155250  149 S  px       
 
 Vector  199  Occ=2.000000D+00  E=-5.470145D-01
              MO Center= -9.6D+00,  2.4D+00, -1.3D+01, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.286599    1 O  px              20     -0.180289    2 C  pz       
     5      0.172822    1 O  pz             544      0.153973   56 H  s        
 
 Vector  200  Occ=2.000000D+00  E=-5.431213D-01
              MO Center= -1.4D+01,  2.3D+00, -2.5D+01, r^2= 3.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   386      0.305755   40 S  pz       
 
 Vector  201  Occ=2.000000D+00  E=-5.423117D-01
              MO Center= -2.1D+01,  2.4D+00, -2.8D+01, r^2= 3.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   916      0.290715   95 S  pz             915     -0.167843   95 S  py       
   862      0.162745   90 C  py             935     -0.162436   98 C  pz       
 
 Vector  202  Occ=2.000000D+00  E=-5.170671D-01
              MO Center= -2.0D+01,  3.2D+00, -4.2D+01, r^2= 2.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1441      0.211684  149 S  s             1537     -0.166188  157 C  py       
  1444     -0.163863  149 S  pz            1494     -0.161691  154 O  s        
 
 Vector  203  Occ=2.000000D+00  E=-5.107842D-01
              MO Center= -1.9D+01,  1.8D+00, -3.0D+01, r^2= 7.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   951     -0.135793   99 O  s              913      0.128834   95 S  s        
  1060      0.127238  108 O  s             1040     -0.122991  105 C  pz       
 
 Vector  204  Occ=2.000000D+00  E=-5.095543D-01
              MO Center= -1.5D+01,  2.2D+00, -2.6D+01, r^2= 7.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   421      0.171422   44 O  s        
 
 Vector  205  Occ=2.000000D+00  E=-5.046554D-01
              MO Center= -1.8D+01,  5.0D-01, -2.9D+01, r^2= 8.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   642      0.120722   65 C  px       
 
 Vector  206  Occ=2.000000D+00  E=-5.033594D-01
              MO Center= -1.4D+01,  1.5D+00, -2.3D+01, r^2= 1.1D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   114      0.136559   10 C  pz       
 
 Vector  207  Occ=2.000000D+00  E=-5.027340D-01
              MO Center= -1.7D+01,  1.2D+00, -3.5D+01, r^2= 1.1D+02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1313      0.171855  132 O  px            1376      0.150238  143 C  pz       
 
 Vector  208  Occ=2.000000D+00  E=-5.019586D-01
              MO Center= -1.8D+01,  9.2D-01, -3.1D+01, r^2= 7.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   951      0.105116   99 O  s              642      0.098155   65 C  px       
  1040      0.095661  105 C  pz            1376      0.095686  143 C  pz       
 
 Vector  209  Occ=2.000000D+00  E=-4.995581D-01
              MO Center= -2.1D+01,  1.2D+00, -2.8D+01, r^2= 2.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   816      0.163682   87 C  px       
 
 Vector  210  Occ=2.000000D+00  E=-4.983507D-01
              MO Center= -1.2D+01,  1.6D+00, -2.5D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   464      0.173065   47 C  py             479     -0.167577   48 C  py       
   509      0.168272   50 C  py       
 
 Vector  211  Occ=2.000000D+00  E=-4.961237D-01
              MO Center= -1.5D+01, -1.1D+00, -2.7D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   529      0.163616   53 O  pz       
 
 Vector  212  Occ=2.000000D+00  E=-4.924325D-01
              MO Center= -2.0D+01, -2.0D+00, -2.6D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   787      0.209918   78 O  pz             706     -0.170543   71 C  px       
   663      0.163973   68 C  pz             738      0.161982   73 C  pz       
 
 Vector  213  Occ=2.000000D+00  E=-4.915918D-01
              MO Center= -1.8D+01,  1.8D+00, -3.9D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1314      0.228043  132 O  py            1296      0.203845  129 C  pz       
  1190      0.150970  122 C  py       
 
 Vector  214  Occ=2.000000D+00  E=-4.872756D-01
              MO Center= -1.2D+01,  2.3D+00, -2.4D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   384      0.236458   40 S  px             436     -0.234363   45 O  s        
   383      0.208411   40 S  s              421     -0.169594   44 O  s        
 
 Vector  215  Occ=2.000000D+00  E=-4.855567D-01
              MO Center= -1.2D+01,  2.4D+00, -2.0D+01, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   131      0.161991   13 C  px             238      0.157270   20 C  pz       
   256      0.151961   23 O  py       
 
 Vector  216  Occ=2.000000D+00  E=-4.852320D-01
              MO Center= -2.0D+01,  3.0D+00, -3.3D+01, r^2= 1.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1136      0.194163  115 C  px            1122     -0.181294  114 C  py       
  1077     -0.166707  111 C  py            1151     -0.165817  116 C  px       
 
 Vector  217  Occ=2.000000D+00  E=-4.827036D-01
              MO Center= -2.2D+01,  2.8D+00, -2.9D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   966     -0.235246  100 O  s              915      0.222570   95 S  py       
   913      0.201137   95 S  s              963     -0.200933  100 O  px       
   948      0.178544   99 O  px             916      0.157988   95 S  pz       
 
 Vector  218  Occ=2.000000D+00  E=-4.799941D-01
              MO Center= -2.1D+01,  3.2D+00, -4.4D+01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1443      0.284077  149 S  py            1479      0.260205  153 O  s        
  1476     -0.206808  153 O  px            1441     -0.180465  149 S  s        
  1444      0.179435  149 S  pz       
 
 Vector  219  Occ=2.000000D+00  E=-4.732022D-01
              MO Center= -2.1D+01,  4.4D+00, -4.4D+01, r^2= 8.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1522     -0.237832  156 C  py            1567     -0.233041  159 C  py       
  1461      0.221546  152 C  px            1536      0.209183  157 C  px       
  1506     -0.194129  155 C  px            1494     -0.178085  154 O  s        
  1551     -0.168469  158 C  px       
 
 Vector  220  Occ=2.000000D+00  E=-4.709319D-01
              MO Center= -1.0D+01,  1.9D+00, -1.5D+01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.209277    2 C  px              63      0.180385    5 C  px       
     4     -0.176885    1 O  py              34      0.166721    3 C  py       
    50     -0.162701    4 C  pz              51      0.153819    4 C  s        
    79      0.151030    6 C  py       
 
 Vector  221  Occ=2.000000D+00  E=-4.699974D-01
              MO Center= -1.2D+01,  1.4D+00, -2.7D+01, r^2= 8.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   406      0.191247   43 C  s              494     -0.171747   49 C  py       
   481     -0.168516   48 C  s              449     -0.152060   46 C  py       
 
 Vector  222  Occ=2.000000D+00  E=-4.693067D-01
              MO Center= -2.0D+01,  2.6D+00, -3.5D+01, r^2= 3.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1220     -0.135364  124 C  py            1251     -0.135058  126 C  pz       
  1038      0.125334  105 C  px            1205      0.122232  123 C  py       
 
 Vector  223  Occ=2.000000D+00  E=-4.681412D-01
              MO Center= -1.9D+01,  1.6D+00, -4.1D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1392      0.186987  144 C  s             1419      0.168507  146 C  px       
  1347     -0.162741  141 C  s             1374      0.160472  143 C  px       
  1361      0.156589  142 C  pz       
 
 Vector  224  Occ=2.000000D+00  E=-4.677959D-01
              MO Center= -2.2D+01,  1.0D+00, -2.6D+01, r^2= 8.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   864      0.192728   90 C  s              891      0.193337   92 C  px       
   846      0.186272   89 C  px             876     -0.180712   91 C  px       
   819     -0.174551   87 C  s              831     -0.172596   88 C  px       
   929      0.155676   97 H  s        
 
 Vector  225  Occ=2.000000D+00  E=-4.649837D-01
              MO Center= -1.2D+01,  3.1D+00, -2.3D+01, r^2= 8.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   334     -0.183745   35 C  s              317     -0.171687   34 C  py       
   289      0.169459   32 C  s              302      0.167560   33 C  py       
   362     -0.157800   37 C  py             347      0.153426   36 C  py       
   374     -0.152620   38 H  s        
 
 Vector  226  Occ=2.000000D+00  E=-4.647119D-01
              MO Center= -2.1D+01,  3.0D+00, -3.2D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   936      0.167357   98 C  s        
 
 Vector  227  Occ=2.000000D+00  E=-4.626663D-01
              MO Center= -1.8D+01, -3.3D+00, -2.6D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   678     -0.170739   69 C  pz             693      0.164689   70 C  pz       
   643      0.157615   65 C  py             766      0.155067   75 C  px       
 
 Vector  228  Occ=2.000000D+00  E=-4.607243D-01
              MO Center= -1.9D+01, -3.0D+00, -2.6D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   664      0.189876   68 C  s              768     -0.176369   75 C  pz       
   723     -0.172646   72 C  pz             781      0.172104   77 H  s        
   739     -0.156463   73 C  s              753      0.156646   74 C  pz       
 
 Vector  229  Occ=2.000000D+00  E=-4.604697D-01
              MO Center= -1.9D+01,  2.8D+00, -3.9D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1192      0.141114  122 C  s             1267     -0.130074  127 C  s        
 
 Vector  230  Occ=2.000000D+00  E=-4.601120D-01
              MO Center= -1.1D+01,  1.1D+00, -1.6D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   113      0.195177   10 C  py             146      0.186584   14 C  px       
 
 Vector  231  Occ=2.000000D+00  E=-4.598842D-01
              MO Center= -2.1D+01,  4.0D+00, -4.1D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1521     -0.172911  156 C  px            1464      0.166762  152 C  s        
 
 Vector  232  Occ=2.000000D+00  E=-4.596347D-01
              MO Center= -2.0D+01,  2.8D+00, -3.6D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1124      0.169360  114 C  s             1152     -0.157982  116 C  py       
  1107     -0.152687  113 C  py       
 
 Vector  233  Occ=2.000000D+00  E=-4.593659D-01
              MO Center= -1.5D+01, -2.5D+00, -2.7D+01, r^2= 8.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   596      0.193819   60 C  s              564      0.188265   58 C  py       
   609      0.177525   61 C  py             551     -0.175710   57 C  s        
   636      0.164900   63 H  s              655     -0.160134   66 H  s        
 
 Vector  234  Occ=2.000000D+00  E=-4.577839D-01
              MO Center= -1.2D+01,  2.0D+00, -1.8D+01, r^2= 9.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   209     -0.185973   18 C  s              134      0.178800   13 C  s        
   236     -0.169138   20 C  px             249     -0.159825   21 H  s        
   191     -0.157835   17 C  px       
 
 Vector  235  Occ=2.000000D+00  E=-4.507450D-01
              MO Center= -1.0D+01,  1.6D+00, -1.5D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    66      0.193439    5 C  s               33      0.183979    3 C  px       
    48     -0.174348    4 C  px              21     -0.161239    2 C  s        
    78      0.150994    6 C  px       
 
 Vector  236  Occ=2.000000D+00  E=-4.499493D-01
              MO Center= -1.2D+01,  1.3D+00, -2.7D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   494      0.257429   49 C  py             449      0.233126   46 C  py       
   508     -0.205617   50 C  px             510     -0.160960   50 C  pz       
   463     -0.150790   47 C  px       
 
 Vector  237  Occ=2.000000D+00  E=-4.482491D-01
              MO Center= -2.0D+01,  1.3D+00, -4.0D+01, r^2= 3.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1374      0.259707  143 C  px            1361     -0.217904  142 C  pz       
  1419      0.191644  146 C  px            1406     -0.184200  145 C  pz       
 
 Vector  238  Occ=2.000000D+00  E=-4.480148D-01
              MO Center= -2.1D+01,  9.9D-01, -2.9D+01, r^2= 4.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   846      0.197828   89 C  px             891      0.187437   92 C  px       
   877      0.165629   91 C  py       
 
 Vector  239  Occ=2.000000D+00  E=-4.456714D-01
              MO Center= -2.2D+01,  2.9D+00, -3.0D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   978      0.180694  101 C  px            1038      0.162873  105 C  px       
  1023      0.160095  104 C  px       
 
 Vector  240  Occ=2.000000D+00  E=-4.446841D-01
              MO Center= -1.2D+01,  2.8D+00, -2.3D+01, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   317      0.174684   34 C  py             347      0.168514   36 C  py       
   316     -0.150534   34 C  px       
 
 Vector  241  Occ=2.000000D+00  E=-4.421107D-01
              MO Center= -1.4D+01,  6.7D-01, -2.7D+01, r^2= 2.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   385      0.217317   40 S  py             529      0.177344   53 O  pz       
   463     -0.155181   47 C  px       
 
 Vector  242  Occ=2.000000D+00  E=-4.417765D-01
              MO Center= -2.1D+01,  8.8D-01, -2.7D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   914      0.243479   95 S  px             951      0.194074   99 O  s        
   832      0.185938   88 C  py             948     -0.177003   99 O  px       
 
 Vector  243  Occ=2.000000D+00  E=-4.416950D-01
              MO Center= -2.1D+01,  4.8D+00, -4.4D+01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1566      0.227214  159 C  px            1521      0.223582  156 C  px       
  1507      0.217402  155 C  py            1552      0.218429  158 C  py       
  1506      0.150863  155 C  px       
 
 Vector  244  Occ=2.000000D+00  E=-4.405135D-01
              MO Center= -1.9D+01,  1.9D+00, -4.2D+01, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1444     -0.228283  149 S  pz            1419      0.211126  146 C  px       
  1494     -0.164171  154 O  s             1406     -0.158237  145 C  pz       
 
 Vector  245  Occ=2.000000D+00  E=-4.386734D-01
              MO Center= -1.1D+01,  2.8D+00, -2.5D+01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   433     -0.263672   45 O  px             384      0.254659   40 S  px       
   419      0.231367   44 O  py             436     -0.228087   45 O  s        
   421      0.193549   44 O  s              385     -0.178805   40 S  py       
   386      0.171520   40 S  pz       
 
 Vector  246  Occ=2.000000D+00  E=-4.377735D-01
              MO Center= -2.1D+01,  1.1D+00, -2.7D+01, r^2= 2.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   914      0.230435   95 S  px             966     -0.178806  100 O  s        
   708     -0.166060   71 C  pz             963     -0.150077  100 O  px       
 
 Vector  247  Occ=2.000000D+00  E=-4.355953D-01
              MO Center= -2.1D+01,  3.1D+00, -3.2D+01, r^2= 2.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   995      0.166656  102 C  pz             980     -0.155800  101 C  pz       
 
 Vector  248  Occ=2.000000D+00  E=-4.352103D-01
              MO Center= -2.0D+01,  2.4D+00, -3.8D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1442      0.187189  149 S  px            1092     -0.150673  112 C  py       
 
 Vector  249  Occ=2.000000D+00  E=-4.341271D-01
              MO Center= -2.0D+01,  9.8D-01, -3.5D+01, r^2= 7.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1442      0.212443  149 S  px            1493      0.157385  154 O  pz       
 
 Vector  250  Occ=2.000000D+00  E=-4.338550D-01
              MO Center= -2.0D+01, -6.1D-01, -2.9D+01, r^2= 5.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   753      0.199433   74 C  pz       
 
 Vector  251  Occ=2.000000D+00  E=-4.329717D-01
              MO Center= -1.2D+01,  2.6D+00, -2.0D+01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   236      0.197360   20 C  px             363      0.169564   37 C  pz       
   348     -0.152120   36 C  pz       
 
 Vector  252  Occ=2.000000D+00  E=-4.313079D-01
              MO Center= -1.6D+01, -1.5D+00, -2.9D+01, r^2= 3.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   625      0.232060   62 C  pz             609      0.183275   61 C  py       
   580      0.175160   59 C  pz             564      0.168898   58 C  py       
 
 Vector  253  Occ=2.000000D+00  E=-4.309107D-01
              MO Center= -1.8D+01,  1.2D+00, -3.6D+01, r^2= 5.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1250     -0.194422  126 C  py            1236      0.179698  125 C  pz       
  1442     -0.158992  149 S  px       
 
 Vector  254  Occ=2.000000D+00  E=-4.299796D-01
              MO Center= -1.2D+01,  1.9D+00, -1.9D+01, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   191      0.218849   17 C  px       
 
 Vector  255  Occ=2.000000D+00  E=-4.263468D-01
              MO Center= -1.0D+01,  2.0D+00, -1.5D+01, r^2= 9.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    33      0.226121    3 C  px              94     -0.213159    7 C  py       
    78      0.207375    6 C  px              49     -0.174370    4 C  py       
   127     -0.160871   12 H  s        
 
 Vector  256  Occ=2.000000D+00  E=-4.206804D-01
              MO Center= -2.0D+01,  2.6D+00, -3.4D+01, r^2= 2.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1219      0.224623  124 C  px       
 
 Vector  257  Occ=2.000000D+00  E=-4.174016D-01
              MO Center= -1.5D+01,  2.4D-01, -2.4D+01, r^2= 5.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   529     -0.115713   53 O  pz             787     -0.106894   78 O  pz       
   256      0.106216   23 O  py       
 
 Vector  258  Occ=2.000000D+00  E=-4.168375D-01
              MO Center= -1.3D+01,  8.4D-01, -2.0D+01, r^2= 5.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   147      0.160292   14 C  py       
 
 Vector  259  Occ=2.000000D+00  E=-4.152110D-01
              MO Center= -1.8D+01,  1.8D+00, -4.0D+01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1313      0.218092  132 O  px            1361      0.187397  142 C  pz       
  1376     -0.171137  143 C  pz            1264      0.161504  127 C  px       
 
 Vector  260  Occ=2.000000D+00  E=-4.145180D-01
              MO Center= -1.8D+01,  9.7D-01, -2.9D+01, r^2= 6.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   877      0.150816   91 C  py       
 
 Vector  261  Occ=2.000000D+00  E=-4.144499D-01
              MO Center= -1.7D+01, -1.9D+00, -2.7D+01, r^2= 3.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   692      0.202219   70 C  py       
 
 Vector  262  Occ=2.000000D+00  E=-4.131009D-01
              MO Center= -1.3D+01,  1.9D+00, -2.4D+01, r^2= 3.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   303      0.207729   33 C  pz             318     -0.197055   34 C  pz       
   256      0.159812   23 O  py             386     -0.160268   40 S  pz       
 
 Vector  263  Occ=2.000000D+00  E=-4.128010D-01
              MO Center= -1.9D+01,  1.1D+00, -2.9D+01, r^2= 6.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1025      0.183739  104 C  pz            1040     -0.182547  105 C  pz       
  1059      0.155533  108 O  pz       
 
 Vector  264  Occ=2.000000D+00  E=-4.121490D-01
              MO Center= -1.7D+01,  2.2D-01, -2.6D+01, r^2= 8.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1025      0.106125  104 C  pz            1040     -0.104869  105 C  pz       
   691      0.103211   70 C  px       
 
 Vector  265  Occ=2.000000D+00  E=-4.116174D-01
              MO Center= -1.9D+01,  1.6D+00, -3.1D+01, r^2= 7.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1219      0.119306  124 C  px             980     -0.117681  101 C  pz       
   995      0.114390  102 C  pz            1091     -0.114493  112 C  px       
  1314      0.113630  132 O  py             877      0.108338   91 C  py       
   892     -0.108442   92 C  py       
 
 Vector  266  Occ=2.000000D+00  E=-4.109220D-01
              MO Center= -1.2D+01,  1.3D+00, -1.9D+01, r^2= 6.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.159399    1 O  py              20     -0.159862    2 C  pz       
 
 Vector  267  Occ=2.000000D+00  E=-4.081617D-01
              MO Center= -1.8D+01, -1.4D+00, -2.7D+01, r^2= 3.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   677      0.165419   69 C  py             721      0.155398   72 C  px       
 
 Vector  268  Occ=2.000000D+00  E=-4.073951D-01
              MO Center= -1.1D+01,  2.3D+00, -1.8D+01, r^2= 3.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.198934    1 O  py               5     -0.182160    1 O  pz       
   255      0.171821   23 O  px       
 
 Vector  269  Occ=2.000000D+00  E=-4.055379D-01
              MO Center= -1.1D+01,  1.6D+00, -1.7D+01, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   148      0.162389   14 C  pz             256      0.156033   23 O  py       
 
 Vector  270  Occ=2.000000D+00  E=-4.053179D-01
              MO Center= -1.8D+01,  2.0D+00, -3.9D+01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1313      0.197483  132 O  px            1315     -0.180215  132 O  pz       
  1206      0.174574  123 C  pz       
 
 Vector  271  Occ=2.000000D+00  E=-4.037122D-01
              MO Center= -2.0D+01,  8.9D-01, -2.9D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   785      0.159926   78 O  px       
 
 Vector  272  Occ=2.000000D+00  E=-4.017502D-01
              MO Center= -2.0D+01,  1.4D+00, -3.0D+01, r^2= 4.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1058      0.179531  108 O  py             785     -0.150940   78 O  px       
 
 Vector  273  Occ=2.000000D+00  E=-3.990789D-01
              MO Center= -1.2D+01,  1.5D+00, -1.8D+01, r^2= 4.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   162      0.222675   15 C  py               5     -0.168086    1 O  pz       
 
 Vector  274  Occ=2.000000D+00  E=-3.982376D-01
              MO Center= -1.8D+01,  2.8D+00, -3.5D+01, r^2= 4.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1204      0.230926  123 C  px            1106      0.156739  113 C  px       
 
 Vector  275  Occ=2.000000D+00  E=-3.947983D-01
              MO Center= -1.6D+01, -1.7D+00, -2.6D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   677      0.152107   69 C  py             692     -0.151926   70 C  py       
 
 Vector  276  Occ=2.000000D+00  E=-3.918628D-01
              MO Center= -1.6D+01, -3.9D+00, -2.6D+01, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   676      0.211925   69 C  px             691     -0.202061   70 C  px       
 
 Vector  277  Occ=2.000000D+00  E=-3.894867D-01
              MO Center= -1.8D+01,  3.2D+00, -3.6D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1221      0.200403  124 C  pz            1206     -0.171378  123 C  pz       
 
 Vector  278  Occ=2.000000D+00  E=-3.886431D-01
              MO Center= -1.2D+01,  4.9D-01, -1.6D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   163      0.250796   15 C  pz             161      0.194528   15 C  px       
   278      0.193564   29 H  s              279      0.165875   29 H  s        
   148     -0.152894   14 C  pz       
 
 Vector  279  Occ=2.000000D+00  E=-3.872542D-01
              MO Center= -2.0D+01,  3.3D+00, -4.1D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1463     -0.147859  152 C  pz            1568     -0.146949  159 C  pz       
  1508     -0.140840  155 C  pz            1314      0.137741  132 O  py       
  1538     -0.136549  157 C  pz       
 
 Vector  280  Occ=2.000000D+00  E=-3.845757D-01
              MO Center= -2.1D+01,  4.6D+00, -4.3D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1537      0.237935  157 C  py            1507      0.190697  155 C  py       
  1584      0.175649  162 H  s             1522     -0.170575  156 C  py       
  1567      0.168583  159 C  py            1583      0.169033  162 H  s        
 
 Vector  281  Occ=2.000000D+00  E=-3.814999D-01
              MO Center= -1.8D+01, -1.1D+00, -2.7D+01, r^2= 3.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   787      0.122910   78 O  pz             691      0.118837   70 C  px       
   768      0.117516   75 C  pz       
 
 Vector  282  Occ=2.000000D+00  E=-3.801766D-01
              MO Center= -1.5D+01, -5.4D-01, -2.6D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   529      0.178589   53 O  pz       
 
 Vector  283  Occ=2.000000D+00  E=-3.788685D-01
              MO Center= -1.9D+01,  2.8D+00, -4.0D+01, r^2= 4.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1537      0.129938  157 C  py            1522     -0.127765  156 C  py       
  1507      0.121500  155 C  py       
 
 Vector  284  Occ=2.000000D+00  E=-3.786971D-01
              MO Center= -1.0D+01,  1.6D+00, -1.5D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.279413    1 O  py               8      0.189588    1 O  py       
   146     -0.156499   14 C  px       
 
 Vector  285  Occ=2.000000D+00  E=-3.765722D-01
              MO Center= -1.8D+01,  5.1D-01, -2.9D+01, r^2= 4.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   479      0.114228   48 C  py       
 
 Vector  286  Occ=2.000000D+00  E=-3.750503D-01
              MO Center= -1.9D+01,  1.9D+00, -3.2D+01, r^2= 4.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1107     -0.106300  113 C  py             933      0.102431   98 C  px       
  1137     -0.100829  115 C  py            1077     -0.096467  111 C  py       
 
 Vector  287  Occ=2.000000D+00  E=-3.739012D-01
              MO Center= -1.9D+01,  6.0D-01, -2.9D+01, r^2= 5.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   816      0.143030   87 C  px             846      0.130174   89 C  px       
 
 Vector  288  Occ=2.000000D+00  E=-3.734563D-01
              MO Center= -1.9D+01,  1.4D+00, -3.7D+01, r^2= 6.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1344      0.124416  141 C  px            1389     -0.116522  144 C  px       
  1406     -0.113307  145 C  pz       
 
 Vector  289  Occ=2.000000D+00  E=-3.726596D-01
              MO Center= -2.1D+01,  2.7D+00, -3.3D+01, r^2= 3.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   978      0.173597  101 C  px             934      0.163963   98 C  py       
  1008      0.155381  103 C  px            1038      0.155487  105 C  px       
 
 Vector  290  Occ=2.000000D+00  E=-3.719517D-01
              MO Center= -1.2D+01,  2.5D+00, -2.0D+01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   287      0.175314   32 C  py             347      0.169583   36 C  py       
 
 Vector  291  Occ=2.000000D+00  E=-3.708214D-01
              MO Center= -1.2D+01,  1.9D+00, -2.1D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   131      0.166037   13 C  px             176     -0.162145   16 C  px       
 
 Vector  292  Occ=2.000000D+00  E=-3.658439D-01
              MO Center= -2.2D+01,  5.0D+00, -4.4D+01, r^2= 4.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1536     -0.248512  157 C  px            1461      0.228876  152 C  px       
  1551      0.223484  158 C  px            1521      0.218631  156 C  px       
  1506     -0.209043  155 C  px            1566     -0.194112  159 C  px       
  1586      0.164709  163 H  s             1582     -0.160428  161 H  s        
  1585      0.151672  163 H  s             1579      0.150211  160 H  s        
 
 Vector  293  Occ=2.000000D+00  E=-3.645232D-01
              MO Center= -1.7D+01, -1.9D+00, -2.6D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   529      0.167147   53 O  pz             661      0.157298   68 C  px       
 
 Vector  294  Occ=2.000000D+00  E=-3.607798D-01
              MO Center= -1.9D+01,  2.3D+00, -3.7D+01, r^2= 2.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1314      0.166818  132 O  py       
 
 Vector  295  Occ=2.000000D+00  E=-3.575443D-01
              MO Center= -1.9D+01, -1.7D+00, -2.7D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   787      0.196168   78 O  pz       
 
 Vector  296  Occ=2.000000D+00  E=-3.568378D-01
              MO Center= -1.9D+01,  2.0D+00, -3.5D+01, r^2= 3.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1122      0.157592  114 C  py       
 
 Vector  297  Occ=2.000000D+00  E=-3.567072D-01
              MO Center= -1.2D+01,  1.9D+00, -1.8D+01, r^2= 1.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   113      0.167269   10 C  py       
 
 Vector  298  Occ=2.000000D+00  E=-3.541267D-01
              MO Center= -1.9D+01,  2.4D+00, -3.5D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1170      0.189613  119 C  px            1121     -0.152008  114 C  px       
  1219     -0.151466  124 C  px       
 
 Vector  299  Occ=2.000000D+00  E=-3.522061D-01
              MO Center= -1.4D+01, -3.8D-01, -2.2D+01, r^2= 5.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   550      0.125744   57 C  pz             255      0.116916   23 O  px       
     4     -0.114141    1 O  py       
 
 Vector  300  Occ=2.000000D+00  E=-3.512000D-01
              MO Center= -1.3D+01,  6.4D-02, -2.1D+01, r^2= 5.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.137698    1 O  py             255     -0.129443   23 O  px       
 
 Vector  301  Occ=2.000000D+00  E=-3.482108D-01
              MO Center= -1.1D+01,  1.1D+00, -1.6D+01, r^2= 9.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   132      0.199454   13 C  py             163     -0.173005   15 C  pz       
   114      0.164094   10 C  pz       
 
 Vector  302  Occ=2.000000D+00  E=-3.467704D-01
              MO Center= -1.7D+01, -2.9D+00, -2.7D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   594      0.211200   60 C  py             642     -0.196483   65 C  px       
 
 Vector  303  Occ=2.000000D+00  E=-3.449158D-01
              MO Center= -1.9D+01,  2.2D+00, -3.4D+01, r^2= 2.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1172      0.198478  119 C  pz            1191     -0.189962  122 C  pz       
  1121      0.165244  114 C  px            1058      0.155612  108 O  py       
 
 Vector  304  Occ=2.000000D+00  E=-3.419842D-01
              MO Center= -1.2D+01,  2.5D+00, -1.9D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   256      0.199868   23 O  py             255      0.151682   23 O  px       
   206     -0.150480   18 C  px       
 
 Vector  305  Occ=2.000000D+00  E=-3.357796D-01
              MO Center= -2.0D+01,  2.1D+00, -3.2D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1058      0.207684  108 O  py       
 
 Vector  306  Occ=2.000000D+00  E=-3.332624D-01
              MO Center= -1.8D+01,  1.4D+00, -3.6D+01, r^2= 6.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1313      0.195812  132 O  px            1170      0.151560  119 C  px       
 
 Vector  307  Occ=2.000000D+00  E=-3.329789D-01
              MO Center= -1.2D+01,  1.6D+00, -1.8D+01, r^2= 5.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      0.183863    5 C  pz             114     -0.183619   10 C  pz       
    79     -0.163075    6 C  py             256     -0.152176   23 O  py       
 
 Vector  308  Occ=2.000000D+00  E=-3.320004D-01
              MO Center= -1.7D+01, -1.1D+00, -2.8D+01, r^2= 4.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   593      0.165776   60 C  px       
 
 Vector  309  Occ=2.000000D+00  E=-3.304594D-01
              MO Center= -1.9D+01, -1.6D+00, -2.7D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   785      0.182719   78 O  px             643      0.171050   65 C  py       
 
 Vector  310  Occ=2.000000D+00  E=-3.280302D-01
              MO Center= -1.8D+01,  2.7D+00, -3.5D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1171      0.264563  119 C  py            1205     -0.221748  123 C  py       
  1190     -0.177116  122 C  py            1220     -0.166297  124 C  py       
  1235      0.151871  125 C  py       
 
 Vector  311  Occ=2.000000D+00  E=-3.271931D-01
              MO Center= -1.2D+01,  1.7D+00, -2.5D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   433      0.254084   45 O  px             418      0.251931   44 O  px       
   434      0.193435   45 O  py             392      0.185376   40 S  dxy      
   419      0.174578   44 O  py             422      0.173935   44 O  px       
   437      0.172102   45 O  px             406      0.165758   43 C  s        
 
 Vector  312  Occ=2.000000D+00  E=-3.264359D-01
              MO Center= -2.1D+01,  1.9D+00, -4.5D+01, r^2= 9.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1493      0.307357  154 O  pz            1478      0.267008  153 O  pz       
  1477      0.235495  153 O  py            1497      0.209000  154 O  pz       
  1492      0.196260  154 O  py            1464     -0.186711  152 C  s        
  1482      0.182910  153 O  pz            1392     -0.175097  144 C  s        
  1451     -0.165474  149 S  dxz           1481      0.160254  153 O  py       
 
 Vector  313  Occ=2.000000D+00  E=-3.261880D-01
              MO Center= -1.1D+01,  1.1D+00, -1.6D+01, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   133     -0.192300   13 C  pz              48      0.174869    4 C  px       
   112      0.167136   10 C  px             113     -0.151272   10 C  py       
 
 Vector  314  Occ=2.000000D+00  E=-3.251172D-01
              MO Center= -1.4D+01, -1.1D+00, -2.7D+01, r^2= 2.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   644      0.201236   65 C  pz             418     -0.173580   44 O  px       
   693     -0.168958   70 C  pz             433     -0.159249   45 O  px       
   527      0.159708   53 O  px             595     -0.151651   60 C  pz       
 
 Vector  315  Occ=2.000000D+00  E=-3.233702D-01
              MO Center= -2.3D+01,  3.7D+00, -2.7D+01, r^2= 6.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   964      0.345116  100 O  py             949      0.306239   99 O  py       
   968      0.230745  100 O  py             950      0.223155   99 O  pz       
   953      0.206672   99 O  py             864      0.198386   90 C  s        
   919      0.168692   95 S  py             965      0.155433  100 O  pz       
   954      0.154060   99 O  pz       
 
 Vector  316  Occ=2.000000D+00  E=-3.208337D-01
              MO Center= -1.1D+01,  1.4D+00, -1.5D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   112      0.223479   10 C  px             161     -0.208069   15 C  px       
     5     -0.195602    1 O  pz              50      0.163916    4 C  pz       
    63     -0.164105    5 C  px       
 
 Vector  317  Occ=2.000000D+00  E=-3.141645D-01
              MO Center= -2.1D+01,  1.8D+00, -4.5D+01, r^2= 4.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1492     -0.332736  154 O  py            1477      0.318617  153 O  py       
  1496     -0.250194  154 O  py            1481      0.237270  153 O  py       
  1476     -0.234836  153 O  px            1491      0.215007  154 O  px       
  1480     -0.174927  153 O  px            1493      0.158536  154 O  pz       
  1495      0.158749  154 O  px       
 
 Vector  318  Occ=2.000000D+00  E=-3.135616D-01
              MO Center= -1.0D+01,  3.8D+00, -2.6D+01, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   420      0.402514   44 O  pz             435     -0.366303   45 O  pz       
   424      0.300091   44 O  pz             439     -0.274678   45 O  pz       
   419      0.199776   44 O  py             434     -0.176102   45 O  py       
 
 Vector  319  Occ=2.000000D+00  E=-3.121359D-01
              MO Center= -2.3D+01,  4.0D+00, -2.7D+01, r^2= 7.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   965     -0.344770  100 O  pz             950      0.342758   99 O  pz       
   954      0.255371   99 O  pz             969     -0.256411  100 O  pz       
   949     -0.235043   99 O  py             953     -0.180302   99 O  py       
   964      0.174390  100 O  py             923     -0.161345   95 S  dxz      
 
 Vector  320  Occ=2.000000D+00  E=-2.983156D-01
              MO Center= -2.1D+01,  1.9D+00, -4.5D+01, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1478      0.413566  153 O  pz            1491     -0.328118  154 O  px       
  1482      0.292636  153 O  pz            1492     -0.276289  154 O  py       
  1495     -0.235079  154 O  px            1496     -0.195310  154 O  py       
 
 Vector  321  Occ=2.000000D+00  E=-2.974695D-01
              MO Center= -1.0D+01,  3.7D+00, -2.6D+01, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   418      0.436873   44 O  px             434     -0.398851   45 O  py       
   422      0.309319   44 O  px             438     -0.286122   45 O  py       
   435      0.196791   45 O  pz       
 
 Vector  322  Occ=2.000000D+00  E=-2.971628D-01
              MO Center= -2.3D+01,  4.1D+00, -2.7D+01, r^2= 5.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   963      0.353804  100 O  px             949      0.339758   99 O  py       
   967      0.250277  100 O  px             948      0.246970   99 O  px       
   953      0.240903   99 O  py             918      0.176486   95 S  px       
   952      0.174996   99 O  px             964     -0.173298  100 O  py       
   922     -0.163630   95 S  dxy            965     -0.162798  100 O  pz       
 
 Vector  323  Occ=2.000000D+00  E=-2.898819D-01
              MO Center= -2.1D+01,  2.3D+00, -4.5D+01, r^2= 5.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1477      0.265641  153 O  py            1392      0.247529  144 C  s        
  1464     -0.232238  152 C  s             1462      0.225681  152 C  py       
  1476     -0.225697  153 O  px            1491     -0.220281  154 O  px       
  1391     -0.184973  144 C  pz            1481      0.180617  153 O  py       
  1492      0.172510  154 O  py            1466      0.170432  152 C  py       
 
 Vector  324  Occ=2.000000D+00  E=-2.892355D-01
              MO Center= -1.1D+01,  3.2D+00, -2.6D+01, r^2= 5.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   435      0.315524   45 O  pz             420      0.288974   44 O  pz       
   334     -0.254443   35 C  s              406      0.233792   43 C  s        
   333      0.230135   35 C  pz             439      0.209852   45 O  pz       
   390      0.208349   40 S  pz             424      0.190821   44 O  pz       
   337      0.183631   35 C  pz             405      0.175022   43 C  pz       
 
 Vector  325  Occ=2.000000D+00  E=-2.876022D-01
              MO Center= -2.3D+01,  3.4D+00, -2.7D+01, r^2= 6.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   950      0.303816   99 O  pz             965      0.290436  100 O  pz       
   936      0.257826   98 C  s              935      0.247891   98 C  pz       
   864     -0.234109   90 C  s              920      0.207069   95 S  pz       
   939      0.200361   98 C  pz             954      0.201198   99 O  pz       
   969      0.191345  100 O  pz             862     -0.184698   90 C  py       
 
 Vector  326  Occ=2.000000D+00  E=-2.816972D-01
              MO Center= -2.0D+01,  3.1D+00, -4.3D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1463      0.236425  152 C  pz            1538     -0.219302  157 C  pz       
  1360     -0.181173  142 C  py            1345     -0.177285  141 C  py       
  1467      0.163764  152 C  pz            1390      0.158684  144 C  py       
  1542     -0.151034  157 C  pz       
 
 Vector  327  Occ=2.000000D+00  E=-2.789258D-01
              MO Center= -1.2D+01,  1.3D+00, -2.7D+01, r^2= 6.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   495     -0.234723   49 C  pz             450      0.220237   46 C  pz       
   510     -0.194811   50 C  pz             448     -0.190954   46 C  px       
   465      0.186099   47 C  pz             493      0.184783   49 C  px       
   499     -0.170685   49 C  pz             463     -0.158788   47 C  px       
   454      0.153536   46 C  pz             508      0.152419   50 C  px       
 
 Vector  328  Occ=2.000000D+00  E=-2.767149D-01
              MO Center= -1.9D+01,  1.7D+00, -4.2D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1420      0.272980  146 C  py            1405      0.260165  145 C  py       
  1375     -0.247182  143 C  py            1360     -0.238709  142 C  py       
  1424      0.197527  146 C  py            1409      0.180972  145 C  py       
  1379     -0.176446  143 C  py            1364     -0.169416  142 C  py       
 
 Vector  329  Occ=2.000000D+00  E=-2.766787D-01
              MO Center= -2.2D+01,  6.2D-01, -2.6D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   893     -0.275948   92 C  pz             848      0.269518   89 C  pz       
   833      0.219530   88 C  pz             878     -0.211069   91 C  pz       
   897     -0.201221   92 C  pz             852      0.190435   89 C  pz       
   837      0.160753   88 C  pz       
 
 Vector  330  Occ=2.000000D+00  E=-2.742181D-01
              MO Center= -1.3D+01,  1.6D+00, -2.6D+01, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   480      0.197042   48 C  pz             403      0.186505   43 C  px       
   465      0.176814   47 C  pz       
 
 Vector  331  Occ=2.000000D+00  E=-2.733854D-01
              MO Center= -2.3D+01,  3.4D+00, -3.0D+01, r^2= 7.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   979      0.248498  101 C  py             994      0.234647  102 C  py       
  1024     -0.229758  104 C  py            1039     -0.217574  105 C  py       
   983      0.173024  101 C  py             998      0.163920  102 C  py       
  1028     -0.163779  104 C  py             978      0.151758  101 C  px       
  1023     -0.151509  104 C  px            1043     -0.150548  105 C  py       
 
 Vector  332  Occ=2.000000D+00  E=-2.725847D-01
              MO Center= -1.2D+01,  3.1D+00, -2.3D+01, r^2= 8.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   346      0.231060   36 C  px             361      0.214020   37 C  px       
   301     -0.209477   33 C  px             316     -0.196046   34 C  px       
   350      0.155693   36 C  px             365      0.155547   37 C  px       
   305     -0.151420   33 C  px       
 
 Vector  333  Occ=2.000000D+00  E=-2.706015D-01
              MO Center= -2.1D+01,  4.8D+00, -4.4D+01, r^2= 5.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1508      0.273593  155 C  pz            1568     -0.272087  159 C  pz       
  1523      0.269487  156 C  pz            1553     -0.265685  158 C  pz       
  1527      0.191779  156 C  pz            1512      0.188315  155 C  pz       
  1557     -0.188818  158 C  pz            1572     -0.188261  159 C  pz       
 
 Vector  334  Occ=2.000000D+00  E=-2.694455D-01
              MO Center= -2.1D+01,  1.9D-01, -2.7D+01, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   833      0.200754   88 C  pz             818      0.193869   87 C  pz       
   878     -0.170962   91 C  pz             787     -0.165734   78 O  pz       
   863     -0.162847   90 C  pz       
 
 Vector  335  Occ=2.000000D+00  E=-2.642987D-01
              MO Center= -2.0D+01,  1.5D+00, -3.2D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1093      0.197038  112 C  pz            1138     -0.196080  115 C  pz       
  1153     -0.194373  116 C  pz            1108      0.190805  113 C  pz       
 
 Vector  336  Occ=2.000000D+00  E=-2.633868D-01
              MO Center= -1.8D+01, -1.0D+00, -2.9D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   707      0.168311   71 C  py             752     -0.159454   74 C  py       
 
 Vector  337  Occ=2.000000D+00  E=-2.632276D-01
              MO Center= -1.9D+01,  2.0D+00, -3.9D+01, r^2= 1.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1234      0.245186  125 C  px            1279     -0.242501  128 C  px       
  1238      0.178337  125 C  px            1249      0.176465  126 C  px       
  1283     -0.174437  128 C  px            1294     -0.169304  129 C  px       
 
 Vector  338  Occ=2.000000D+00  E=-2.613651D-01
              MO Center= -1.4D+01,  1.0D+00, -2.2D+01, r^2= 3.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   177      0.164404   16 C  py             222     -0.157068   19 C  py       
   223     -0.155298   19 C  pz       
 
 Vector  339  Occ=2.000000D+00  E=-2.605245D-01
              MO Center= -1.6D+01,  4.9D-01, -2.7D+01, r^2= 7.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   563      0.135579   58 C  px             578      0.131418   59 C  px       
   608     -0.123344   61 C  px       
 
 Vector  340  Occ=2.000000D+00  E=-2.596294D-01
              MO Center= -1.9D+01,  1.5D+00, -3.7D+01, r^2= 6.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1294     -0.172511  129 C  px            1249      0.165598  126 C  px       
  1345     -0.155169  141 C  py       
 
 Vector  341  Occ=2.000000D+00  E=-2.558600D-01
              MO Center= -1.2D+01,  2.0D+00, -1.9D+01, r^2= 4.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    35      0.162677    3 C  pz       
 
 Vector  342  Occ=2.000000D+00  E=-2.536422D-01
              MO Center= -2.0D+01,  2.4D+00, -3.1D+01, r^2= 5.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1123      0.167539  114 C  pz       
 
 Vector  343  Occ=2.000000D+00  E=-2.514551D-01
              MO Center= -1.2D+01,  2.3D+00, -1.8D+01, r^2= 3.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    95      0.167414    7 C  pz       
 
 Vector  344  Occ=2.000000D+00  E=-2.404731D-01
              MO Center= -1.9D+01,  4.9D-02, -2.9D+01, r^2= 4.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   662      0.154777   68 C  py       
 
 Vector  345  Occ=2.000000D+00  E=-2.369356D-01
              MO Center= -1.9D+01,  1.4D+00, -3.0D+01, r^2= 5.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1058      0.192898  108 O  py       
 
 Vector  346  Occ=2.000000D+00  E=-2.336939D-01
              MO Center= -1.3D+01,  2.3D+00, -2.1D+01, r^2= 2.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   256      0.232034   23 O  py             260      0.177080   23 O  py       
   132      0.160368   13 C  py             331      0.158642   35 C  px       
   207     -0.155345   18 C  py       
 
 Vector  347  Occ=2.000000D+00  E=-2.277626D-01
              MO Center= -1.8D+01,  1.3D+00, -3.6D+01, r^2= 3.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1189      0.210202  122 C  px            1264     -0.186843  127 C  px       
  1313      0.165075  132 O  px            1314      0.155646  132 O  py       
 
 Vector  348  Occ=2.000000D+00  E=-2.267485D-01
              MO Center= -1.7D+01, -1.3D+00, -2.8D+01, r^2= 3.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   593      0.184640   60 C  px             548     -0.158702   57 C  px       
   527      0.154675   53 O  px       
 
 Vector  349  Occ=2.000000D+00  E=-2.182683D-01
              MO Center= -1.0D+01,  2.1D+00, -1.4D+01, r^2= 6.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    65      0.217722    5 C  pz               5      0.209177    1 O  pz       
    20     -0.187379    2 C  pz              64     -0.182137    5 C  py       
     4     -0.177983    1 O  py               9      0.172715    1 O  pz       
    19      0.158176    2 C  py       
 
 Vector  350  Occ=0.000000D+00  E=-5.107065D-02
              MO Center= -2.0D+01,  3.0D+00, -4.3D+01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1467      0.280790  152 C  pz            1542      0.275272  157 C  pz       
  1345      0.249201  141 C  py            1349      0.244003  141 C  py       
  1538      0.230152  157 C  pz            1394      0.228289  144 C  py       
  1409     -0.217898  145 C  py            1463      0.206381  152 C  pz       
  1512     -0.201603  155 C  pz            1572     -0.200525  159 C  pz       
 
 Vector  351  Occ=0.000000D+00  E=-4.994327D-02
              MO Center= -1.2D+01,  2.2D+00, -2.6D+01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   407      0.241736   43 C  px             480     -0.235064   48 C  pz       
   484     -0.234922   48 C  pz             335      0.219377   35 C  px       
   409     -0.197314   43 C  pz             388      0.194647   40 S  px       
   514      0.190517   50 C  pz             482      0.184579   48 C  px       
   320     -0.179196   34 C  px             286      0.177081   32 C  px       
 
 Vector  352  Occ=0.000000D+00  E=-4.417033D-02
              MO Center= -2.2D+01,  1.7D+00, -2.7D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   818      0.282189   87 C  pz             822      0.277486   87 C  pz       
   867      0.278760   90 C  pz             938      0.251372   98 C  py       
   882     -0.231710   91 C  pz             863      0.202721   90 C  pz       
   852     -0.185448   89 C  pz             878     -0.184220   91 C  pz       
   866      0.175233   90 C  py            1009      0.166368  103 C  py       
 
 Vector  353  Occ=0.000000D+00  E=-3.336320D-02
              MO Center= -1.2D+01,  1.5D+00, -2.6D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   499      0.288562   49 C  pz             454      0.264690   46 C  pz       
   452     -0.257067   46 C  px             469     -0.239912   47 C  pz       
   514     -0.219763   50 C  pz             495      0.209018   49 C  pz       
   450      0.205830   46 C  pz             497     -0.205339   49 C  px       
   320      0.199460   34 C  px             448     -0.187309   46 C  px       
 
 Vector  354  Occ=0.000000D+00  E=-3.177785D-02
              MO Center= -1.9D+01,  2.0D+00, -4.1D+01, r^2= 2.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1379      0.367449  143 C  py            1424      0.342484  146 C  py       
  1375      0.273224  143 C  py            1420      0.257538  146 C  py       
  1364     -0.254396  142 C  py            1409     -0.223405  145 C  py       
  1572     -0.200912  159 C  pz            1360     -0.188469  142 C  py       
  1527     -0.180887  156 C  pz            1405     -0.168329  145 C  py       
 
 Vector  355  Occ=0.000000D+00  E=-3.108231D-02
              MO Center= -2.2D+01,  1.2D+00, -2.8D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   852      0.335906   89 C  pz             897      0.312282   92 C  pz       
   848      0.260473   89 C  pz             893      0.237581   92 C  pz       
   837     -0.231854   88 C  pz             882     -0.188006   91 C  pz       
  1042     -0.186665  105 C  px             833     -0.165672   88 C  pz       
   936     -0.155759   98 C  s        
 
 Vector  356  Occ=0.000000D+00  E=-2.883889D-02
              MO Center= -2.2D+01,  2.3D+00, -3.0D+01, r^2= 2.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1043      0.301851  105 C  py             998      0.258798  102 C  py       
  1039      0.223341  105 C  py             994      0.204913  102 C  py       
   837     -0.192230   88 C  pz             882     -0.191655   91 C  pz       
  1112      0.181733  113 C  pz            1157      0.178413  116 C  pz       
   997      0.170179  102 C  px            1028     -0.158020  104 C  py       
 
 Vector  357  Occ=0.000000D+00  E=-2.505891D-02
              MO Center= -1.2D+01,  2.1D+00, -2.3D+01, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   365      0.260119   37 C  px             320      0.251450   34 C  px       
   316      0.204049   34 C  px             305     -0.191237   33 C  px       
   361      0.190916   37 C  px             321      0.175178   34 C  py       
   469      0.165530   47 C  pz             514      0.162645   50 C  pz       
   350     -0.160366   36 C  px       
 
 Vector  358  Occ=0.000000D+00  E=-2.313659D-02
              MO Center= -2.0D+01,  2.9D+00, -4.0D+01, r^2= 3.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1527     -0.228431  156 C  pz            1572     -0.227332  159 C  pz       
  1409      0.217383  145 C  py            1364      0.210786  142 C  py       
  1542      0.210657  157 C  pz            1283     -0.197384  128 C  px       
  1394     -0.198324  144 C  py            1467      0.193988  152 C  pz       
  1349     -0.186073  141 C  py            1405      0.181147  145 C  py       
 
 Vector  359  Occ=0.000000D+00  E=-2.206522D-02
              MO Center= -2.1D+01,  2.3D+00, -3.2D+01, r^2= 4.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   983      0.233100  101 C  py             938     -0.197788   98 C  py       
  1013     -0.191500  103 C  py             979      0.189890  101 C  py       
  1009     -0.189339  103 C  py            1097      0.189510  112 C  pz       
  1028      0.173627  104 C  py             934     -0.167008   98 C  py       
  1027      0.161238  104 C  px            1142      0.160888  115 C  pz       
 
 Vector  360  Occ=0.000000D+00  E=-1.863661D-02
              MO Center= -1.2D+01,  2.3D+00, -2.3D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   286      0.222980   32 C  px             350     -0.218665   36 C  px       
   290      0.215561   32 C  px             305     -0.205684   33 C  px       
   335      0.195297   35 C  px             409      0.194006   43 C  pz       
   331      0.172946   35 C  px             405      0.171699   43 C  pz       
   484      0.163550   48 C  pz             346     -0.160404   36 C  px       
 
 Vector  361  Occ=0.000000D+00  E=-1.845503D-02
              MO Center= -2.1D+01,  4.3D+00, -4.3D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1512      0.398241  155 C  pz            1557      0.398846  158 C  pz       
  1508      0.303454  155 C  pz            1553      0.304332  158 C  pz       
  1527     -0.247282  156 C  pz            1572     -0.241426  159 C  pz       
  1568     -0.190073  159 C  pz            1523     -0.188408  156 C  pz       
  1542     -0.150628  157 C  pz       
 
 Vector  362  Occ=0.000000D+00  E=-1.673822D-02
              MO Center= -1.8D+01, -2.0D+00, -2.6D+01, r^2= 1.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   771      0.276815   75 C  py             726      0.263807   72 C  py       
   567     -0.235655   58 C  px             612     -0.224924   61 C  px       
   767      0.211944   75 C  py             722      0.207846   72 C  py       
   563     -0.170861   58 C  px             608     -0.170593   61 C  px       
   770      0.171336   75 C  px             725      0.161182   72 C  px       
 
 Vector  363  Occ=0.000000D+00  E=-1.478282D-02
              MO Center= -2.1D+01,  2.8D+00, -3.3D+01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1142      0.330720  115 C  pz            1097      0.315751  112 C  pz       
  1138      0.257041  115 C  pz            1093      0.248822  112 C  pz       
  1028     -0.208157  104 C  py            1082     -0.206867  111 C  pz       
   983     -0.202876  101 C  py            1096     -0.181141  112 C  py       
  1024     -0.170228  104 C  py            1127     -0.163999  114 C  pz       
 
 Vector  364  Occ=0.000000D+00  E=-1.373484D-02
              MO Center= -1.9D+01,  2.0D+00, -3.8D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1238      0.282815  125 C  px            1253     -0.269986  126 C  px       
  1283      0.265826  128 C  px            1298     -0.235738  129 C  px       
  1279      0.221241  128 C  px            1409      0.209988  145 C  py       
  1234      0.204292  125 C  px            1249     -0.202309  126 C  px       
  1364      0.195833  142 C  py            1294     -0.189002  129 C  px       
 
 Vector  365  Occ=0.000000D+00  E=-1.216158D-02
              MO Center= -1.2D+01,  1.9D+00, -1.9D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   241      0.226838   20 C  py             196      0.188914   17 C  py       
   227     -0.182947   19 C  pz             197      0.172762   17 C  pz       
   182     -0.168292   16 C  pz              99      0.163062    7 C  pz       
    54      0.161947    4 C  pz             350     -0.162011   36 C  px       
   226     -0.161179   19 C  py             181     -0.158614   16 C  py       
 
 Vector  366  Occ=0.000000D+00  E=-1.046622D-02
              MO Center= -1.6D+01, -1.0D+00, -2.6D+01, r^2= 3.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   582      0.234578   59 C  px             627      0.219210   62 C  px       
   578      0.183492   59 C  px             756      0.174458   74 C  py       
   567     -0.169522   58 C  px             612     -0.169841   61 C  px       
   623      0.166841   62 C  px             726     -0.166122   72 C  py       
   711      0.162360   71 C  py             646     -0.160462   65 C  px       
 
 Vector  367  Occ=0.000000D+00  E=-8.566865D-03
              MO Center= -1.8D+01, -1.0D-01, -3.0D+01, r^2= 5.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   666      0.209280   68 C  py             741      0.203133   73 C  py       
  1298      0.180060  129 C  px             711     -0.176677   71 C  py       
   662      0.173310   68 C  py             737      0.171311   73 C  py       
  1253      0.159186  126 C  px       
 
 Vector  368  Occ=0.000000D+00  E=-7.635354D-03
              MO Center= -1.9D+01,  1.1D+00, -3.2D+01, r^2= 5.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1298     -0.207061  129 C  px            1268      0.193851  127 C  px       
  1193      0.177469  122 C  px            1253     -0.173714  126 C  px       
  1112     -0.168558  113 C  pz            1264      0.168546  127 C  px       
  1294     -0.165316  129 C  px            1082      0.155858  111 C  pz       
  1157     -0.152828  116 C  pz             711     -0.151763   71 C  py       
 
 Vector  369  Occ=0.000000D+00  E=-5.635517D-03
              MO Center= -1.2D+01,  1.9D+00, -2.0D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   137      0.207741   13 C  pz             211      0.200924   18 C  py       
   212      0.201242   18 C  pz             136      0.193445   13 C  py       
   197     -0.192012   17 C  pz             207      0.191808   18 C  py       
   241     -0.190305   20 C  py             242     -0.190672   20 C  pz       
   196     -0.182001   17 C  py             132      0.175162   13 C  py       
 
 Vector  370  Occ=0.000000D+00  E=-3.514886D-03
              MO Center= -1.1D+01,  2.1D+00, -1.6D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    39      0.249446    3 C  pz              84      0.243623    6 C  pz       
    83     -0.232857    6 C  py             181     -0.213344   16 C  py       
    80      0.211208    6 C  pz             226     -0.195444   19 C  py       
    38     -0.191116    3 C  py             136      0.189247   13 C  py       
    99     -0.180450    7 C  pz              35      0.179327    3 C  pz       
 
 Vector  371  Occ=0.000000D+00  E= 3.850306D-04
              MO Center= -1.9D+01,  2.2D+00, -3.7D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1193      0.321094  122 C  px            1268      0.318518  127 C  px       
  1189      0.275848  122 C  px            1238     -0.271534  125 C  px       
  1264      0.272109  127 C  px            1283     -0.228856  128 C  px       
  1127     -0.223084  114 C  pz            1234     -0.210465  125 C  px       
  1207     -0.198856  123 C  s             1112      0.189725  113 C  pz       
 
 Vector  372  Occ=0.000000D+00  E= 1.926563D-03
              MO Center= -1.6D+01, -2.5D+00, -2.7D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   597      0.314368   60 C  px             552      0.299725   57 C  px       
   593      0.264457   60 C  px             548      0.251297   57 C  px       
   612     -0.228190   61 C  px             567     -0.213405   58 C  px       
   741      0.203301   73 C  py             666      0.201016   68 C  py       
   608     -0.172131   61 C  px             694     -0.169042   70 C  s        
 
 Vector  373  Occ=0.000000D+00  E= 1.199286D-02
              MO Center= -1.0D+01,  1.9D+00, -1.4D+01, r^2= 5.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    69      0.309921    5 C  pz              24      0.298740    2 C  pz       
    68     -0.275834    5 C  py              20      0.264683    2 C  pz       
    65      0.264864    5 C  pz              23     -0.250285    2 C  py       
   164     -0.233710   15 C  s               19     -0.224689    2 C  py       
    54     -0.225161    4 C  pz              64     -0.217882    5 C  py       
 
 Vector  374  Occ=0.000000D+00  E= 5.852926D-02
              MO Center= -1.1D+01,  2.3D+00, -2.5D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   543      0.704528   55 H  s              377      0.696226   39 H  s        
   387      0.550863   40 S  s              522      0.515897   51 H  s        
   398      0.460860   41 H  s              496     -0.444799   49 C  s        
   541      0.443083   54 H  s              466     -0.427585   47 C  s        
   524      0.409747   52 H  s              319     -0.401138   34 C  s        
 
 Vector  375  Occ=0.000000D+00  E= 6.058393D-02
              MO Center= -2.1D+01,  3.1D+00, -4.4D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1445      0.593311  149 S  s             1588      0.581797  164 H  s        
  1435      0.557486  148 H  s             1456      0.547510  150 H  s        
  1580      0.533673  160 H  s             1524     -0.499127  156 C  s        
  1554     -0.488279  158 C  s             1586      0.443838  163 H  s        
  1582      0.436261  161 H  s             1584      0.413918  162 H  s        
 
 Vector  376  Occ=0.000000D+00  E= 6.420177D-02
              MO Center= -2.2D+01,  2.5D+00, -2.8D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   917      0.619378   95 S  s             1073      0.555991  110 H  s        
   928      0.542873   96 H  s              907      0.467052   94 H  s        
   930      0.462675   97 H  s             1041     -0.449097  105 C  s        
  1052      0.444886  106 H  s              894     -0.440894   92 C  s        
   905      0.426638   93 H  s             1071      0.419952  109 H  s        
 
 Vector  377  Occ=0.000000D+00  E= 6.513865D-02
              MO Center= -7.8D+00,  2.8D+00, -1.2D+01, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   545      1.342466   56 H  s                6     -1.011838    1 O  s        
   107      0.632979    8 H  s               37     -0.527136    3 C  px       
     7     -0.421470    1 O  px              38      0.352886    3 C  py       
    21     -0.350596    2 C  s               23      0.282172    2 C  py       
     3     -0.264346    1 O  px              24      0.228085    2 C  pz       
 
 Vector  378  Occ=0.000000D+00  E= 7.361248D-02
              MO Center= -1.8D+01,  7.3D-01, -3.2D+01, r^2= 4.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1207      0.716017  123 C  s             1222      0.670569  124 C  s        
  1329     -0.507449  134 H  s              679     -0.503884   69 C  s        
   694     -0.485261   70 C  s             1308     -0.482434  130 H  s        
  1167     -0.388255  118 H  s             1331     -0.382258  135 H  s        
  1333     -0.367814  136 H  s             1337     -0.358580  138 H  s        
 
 Vector  379  Occ=0.000000D+00  E= 7.448062D-02
              MO Center= -1.8D+01, -1.3D+00, -2.9D+01, r^2= 4.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   679      0.740483   69 C  s              694      0.713049   70 C  s        
  1207      0.497417  123 C  s              780     -0.483993   76 H  s        
   801     -0.485002   80 H  s             1222      0.474428  124 C  s        
   656     -0.430181   66 H  s              639     -0.378429   64 H  s        
   805     -0.373631   82 H  s              803     -0.365204   81 H  s        
 
 Vector  380  Occ=0.000000D+00  E= 8.077066D-02
              MO Center= -1.2D+01,  7.8D-01, -1.8D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   164      0.936223   15 C  s              149      0.856510   14 C  s        
   250     -0.667871   21 H  s              283     -0.520056   31 H  s        
   271     -0.508425   25 H  s              109     -0.486635    9 H  s        
   252     -0.439447   22 H  s              273     -0.424695   26 H  s        
   277     -0.416602   28 H  s              126     -0.414483   11 H  s        
 
 Vector  381  Occ=0.000000D+00  E= 8.400605D-02
              MO Center= -1.7D+01, -3.3D-01, -2.7D+01, r^2= 5.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   658      0.469313   67 H  s              637      0.454609   63 H  s        
   656      0.454443   66 H  s              611     -0.410185   61 C  s        
   639      0.408215   64 H  s              782     -0.389173   77 H  s        
   799     -0.351185   79 H  s              581     -0.340606   59 C  s        
   780     -0.342173   76 H  s              769      0.326203   75 C  s        
 
 Vector  382  Occ=0.000000D+00  E= 8.499121D-02
              MO Center= -2.0D+01,  2.7D+00, -3.8D+01, r^2= 6.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1433      0.528811  147 H  s             1586     -0.512966  163 H  s        
  1584     -0.483736  162 H  s             1458      0.465342  151 H  s        
  1582     -0.462324  161 H  s             1435      0.411934  148 H  s        
  1554      0.409958  158 C  s             1539      0.391300  157 C  s        
  1362     -0.388609  142 C  s             1407     -0.380135  145 C  s        
 
 Vector  383  Occ=0.000000D+00  E= 8.756207D-02
              MO Center= -2.1D+01,  2.5D+00, -3.4D+01, r^2= 6.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1071      0.523383  109 H  s             1073      0.465951  110 H  s        
   905     -0.463621   93 H  s              981     -0.431234  101 C  s        
  1026     -0.426180  104 C  s              930     -0.408093   97 H  s        
  1433      0.408202  147 H  s             1586     -0.395263  163 H  s        
  1054      0.390715  107 H  s             1584     -0.369492  162 H  s        
 
 Vector  384  Occ=0.000000D+00  E= 8.998718D-02
              MO Center= -2.0D+01,  2.9D+00, -3.4D+01, r^2= 4.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1167      0.587620  118 H  s             1186      0.564777  121 H  s        
  1165      0.559184  117 H  s             1184      0.479776  120 H  s        
  1109     -0.474516  113 C  s             1154     -0.429069  116 C  s        
  1073     -0.401026  110 H  s             1071     -0.389224  109 H  s        
  1094     -0.372146  112 C  s             1139     -0.363447  115 C  s        
 
 Vector  385  Occ=0.000000D+00  E= 9.104763D-02
              MO Center= -1.5D+01,  1.5D+00, -2.5D+01, r^2= 5.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   524     -0.580220   52 H  s              375      0.528235   38 H  s        
   541     -0.515764   54 H  s              400      0.481149   42 H  s        
   694     -0.385814   70 C  s              451      0.380492   46 C  s        
   304     -0.373323   33 C  s              679     -0.374569   69 C  s        
   466      0.367435   47 C  s              377      0.362613   39 H  s        
 
 Vector  386  Occ=0.000000D+00  E= 9.336452D-02
              MO Center= -1.6D+01,  1.8D+00, -2.5D+01, r^2= 5.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   349      0.414940   36 C  s              389     -0.372078   40 S  py       
   694     -0.350877   70 C  s              981      0.337253  101 C  s        
   421      0.299649   44 O  s              951      0.297414   99 O  s        
   375     -0.292538   38 H  s              109      0.290638    9 H  s        
   524      0.287780   52 H  s              107      0.283815    8 H  s        
 
 Vector  387  Occ=0.000000D+00  E= 9.399553D-02
              MO Center= -1.1D+01,  2.1D+00, -1.9D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   269      0.614569   24 H  s              252      0.582143   22 H  s        
   107     -0.534788    8 H  s              109     -0.514923    9 H  s        
   179     -0.493077   16 C  s              126     -0.486831   11 H  s        
    51      0.477350    4 C  s              250      0.468387   21 H  s        
   271      0.449421   25 H  s              128     -0.435084   12 H  s        
 
 Vector  388  Occ=0.000000D+00  E= 9.616343D-02
              MO Center= -1.5D+01,  1.1D+00, -2.6D+01, r^2= 3.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   389      0.506787   40 S  py             421     -0.460415   44 O  s        
   451     -0.418103   46 C  s              639     -0.417041   64 H  s        
   637     -0.404767   63 H  s              782      0.375029   77 H  s        
   780      0.351980   76 H  s              566      0.325194   58 C  s        
   656     -0.318166   66 H  s              349     -0.304016   36 C  s        
 
 Vector  389  Occ=0.000000D+00  E= 9.715413D-02
              MO Center= -2.0D+01,  2.7D+00, -4.2D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1222      0.384067  124 C  s             1479     -0.375244  153 O  s        
  1329     -0.342935  134 H  s             1186      0.337137  121 H  s        
  1447     -0.324760  149 S  py            1448     -0.323626  149 S  pz       
  1446     -0.321369  149 S  px            1509     -0.305362  155 C  s        
  1349      0.300472  141 C  py            1165      0.282526  117 H  s        
 
 Vector  390  Occ=0.000000D+00  E= 9.935819D-02
              MO Center= -2.1D+01,  2.7D+00, -4.4D+01, r^2= 6.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1446      0.722100  149 S  px            1494     -0.643127  154 O  s        
  1448     -0.519265  149 S  pz            1377      0.509059  143 C  s        
  1479      0.504515  153 O  s             1569     -0.473859  159 C  s        
  1407     -0.435969  145 C  s             1509      0.374394  155 C  s        
  1554      0.373928  158 C  s             1524     -0.352418  156 C  s        
 
 Vector  391  Occ=0.000000D+00  E= 1.014703D-01
              MO Center= -1.2D+01,  2.5D+00, -2.5D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   388      0.655383   40 S  px             436     -0.572389   45 O  s        
   319     -0.474882   34 C  s              511     -0.420754   50 C  s        
   389     -0.401100   40 S  py             421      0.376147   44 O  s        
   384      0.369327   40 S  px             451      0.365181   46 C  s        
   496      0.317650   49 C  s              541     -0.310249   54 H  s        
 
 Vector  392  Occ=0.000000D+00  E= 1.063671D-01
              MO Center= -2.2D+01,  3.1D+00, -3.0D+01, r^2= 2.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   918      0.693306   95 S  px             966     -0.528807  100 O  s        
  1222     -0.436061  124 C  s             1207     -0.400242  123 C  s        
   849      0.395881   89 C  s              951      0.396120   99 O  s        
   879     -0.394010   91 C  s             1327     -0.339725  133 H  s        
  1041     -0.337376  105 C  s              834     -0.329334   88 C  s        
 
 Vector  393  Occ=0.000000D+00  E= 1.088140D-01
              MO Center= -1.7D+01, -1.6D+00, -2.8D+01, r^2= 4.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   679      0.808227   69 C  s              694      0.736753   70 C  s        
   637      0.611851   63 H  s              782      0.580072   77 H  s        
   799      0.535584   79 H  s              658      0.511951   67 H  s        
   807     -0.493588   83 H  s              811     -0.481756   85 H  s        
  1207      0.474519  123 C  s              645      0.470519   65 C  s        
 
 Vector  394  Occ=0.000000D+00  E= 1.090833D-01
              MO Center= -1.8D+01,  1.2D+00, -3.2D+01, r^2= 4.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1207      0.796650  123 C  s             1222      0.722360  124 C  s        
   679     -0.535162   69 C  s             1310      0.517856  131 H  s        
  1327      0.510826  133 H  s             1186      0.503983  121 H  s        
  1335     -0.499366  137 H  s             1339     -0.479410  139 H  s        
  1341     -0.441439  140 H  s             1139     -0.427596  115 C  s        
 
 Vector  395  Occ=0.000000D+00  E= 1.120976D-01
              MO Center= -1.1D+01,  9.6D-01, -1.6D+01, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   164      1.004099   15 C  s              149      0.924599   14 C  s        
   107      0.807974    8 H  s              128      0.621537   12 H  s        
   279     -0.611652   29 H  s              269      0.559272   24 H  s        
   252      0.526697   22 H  s              277     -0.527656   28 H  s        
   283     -0.523006   31 H  s              273     -0.512336   26 H  s        
 
 Vector  396  Occ=0.000000D+00  E= 1.141546D-01
              MO Center= -1.8D+01, -1.2D+00, -3.0D+01, r^2= 4.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   694      0.796506   70 C  s              679     -0.625438   69 C  s        
   801     -0.616083   80 H  s             1222      0.599409  124 C  s        
   780      0.561937   76 H  s              656      0.510766   66 H  s        
   813     -0.513308   86 H  s             1207     -0.504339  123 C  s        
   803      0.494754   81 H  s             1308     -0.471535  130 H  s        
 
 Vector  397  Occ=0.000000D+00  E= 1.146298D-01
              MO Center= -1.8D+01,  3.2D-01, -3.2D+01, r^2= 4.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1222      0.870581  124 C  s             1308     -0.667038  130 H  s        
   694     -0.617151   70 C  s             1329      0.607003  134 H  s        
  1207     -0.599956  123 C  s             1337     -0.536704  138 H  s        
  1331      0.511428  135 H  s              679      0.500733   69 C  s        
   801      0.482264   80 H  s              780     -0.435000   76 H  s        
 
 Vector  398  Occ=0.000000D+00  E= 1.178687D-01
              MO Center= -2.1D+01,  2.8D+00, -3.2D+01, r^2= 2.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1060      0.493738  108 O  s             1339     -0.409955  139 H  s        
  1080      0.349396  111 C  px            1186     -0.335014  121 H  s        
  1165     -0.317105  117 H  s             1096      0.308270  112 C  py       
   936      0.302594   98 C  s             1054      0.292544  107 H  s        
  1225     -0.292691  124 C  pz            1341      0.270480  140 H  s        
 
 Vector  399  Occ=0.000000D+00  E= 1.185538D-01
              MO Center= -1.2D+01,  2.4D+00, -2.6D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   543      0.897519   55 H  s              377      0.846691   39 H  s        
   522     -0.715012   51 H  s              524     -0.655384   52 H  s        
   398     -0.636290   41 H  s              400     -0.603550   42 H  s        
   511     -0.603231   50 C  s              319     -0.576297   34 C  s        
   541      0.568534   54 H  s              349      0.540381   36 C  s        
 
 Vector  400  Occ=0.000000D+00  E= 1.194653D-01
              MO Center= -2.1D+01,  3.8D+00, -4.3D+01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1584      0.798183  162 H  s             1539     -0.532327  157 C  s        
  1582      0.525253  161 H  s             1456     -0.397219  150 H  s        
  1464      0.388971  152 C  s             1447     -0.386294  149 S  py       
  1541     -0.330312  157 C  py            1588     -0.316805  164 H  s        
  1525      0.309339  156 C  px            1466     -0.302883  152 C  py       
 
 Vector  401  Occ=0.000000D+00  E= 1.203916D-01
              MO Center= -1.2D+01,  2.6D+00, -2.3D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   390      0.426745   40 S  pz             400     -0.378679   42 H  s        
   269      0.343135   24 H  s              258     -0.338355   23 O  s        
   307      0.332197   33 C  pz             334     -0.314604   35 C  s        
   367      0.310866   37 C  pz             386      0.302651   40 S  pz       
   252      0.293674   22 H  s              349      0.270753   36 C  s        
 
 Vector  402  Occ=0.000000D+00  E= 1.227074D-01
              MO Center= -2.0D+01,  2.6D+00, -4.2D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1588      0.803368  164 H  s             1435     -0.784632  148 H  s        
  1377      0.738687  143 C  s             1433     -0.727565  147 H  s        
  1456      0.640667  150 H  s             1582     -0.549675  161 H  s        
  1569     -0.531101  159 C  s             1570     -0.481075  159 C  px       
  1580     -0.435760  160 H  s             1362      0.423618  142 C  s        
 
 Vector  403  Occ=0.000000D+00  E= 1.228968D-01
              MO Center= -1.2D+01,  9.4D-01, -1.7D+01, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   149      1.050182   14 C  s              250      0.740144   21 H  s        
   164     -0.708822   15 C  s              271     -0.651858   25 H  s        
   275     -0.651440   27 H  s              109     -0.621812    9 H  s        
   277     -0.567882   28 H  s              126      0.536962   11 H  s        
   283      0.509018   31 H  s              269     -0.490149   24 H  s        
 
 Vector  404  Occ=0.000000D+00  E= 1.232580D-01
              MO Center= -2.0D+01,  1.8D-01, -2.8D+01, r^2= 3.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   930      0.675165   97 H  s              799     -0.500823   79 H  s        
   879     -0.494854   91 C  s              864      0.469892   90 C  s        
   917     -0.446091   95 S  s              803      0.433726   81 H  s        
   780      0.430289   76 H  s              897     -0.350295   92 C  pz       
   639      0.318278   64 H  s              658     -0.317170   67 H  s        
 
 Vector  405  Occ=0.000000D+00  E= 1.242474D-01
              MO Center= -1.9D+01,  2.3D+00, -4.2D+01, r^2= 3.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1458      0.833582  151 H  s             1407     -0.644886  145 C  s        
  1392      0.602676  144 C  s             1445     -0.578768  149 S  s        
  1580     -0.572497  160 H  s             1423     -0.538322  146 C  px       
  1584      0.535291  162 H  s             1586      0.532857  163 H  s        
  1539     -0.441911  157 C  s             1433      0.430027  147 H  s        
 
 Vector  406  Occ=0.000000D+00  E= 1.249458D-01
              MO Center= -1.7D+01, -1.0D+00, -2.6D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   805      0.574239   82 H  s              803     -0.442657   81 H  s        
   524      0.436045   52 H  s              639     -0.406272   64 H  s        
   780     -0.398644   76 H  s              813     -0.397695   86 H  s        
   656      0.392372   66 H  s              680     -0.388457   69 C  px       
   611     -0.357034   61 C  s              694      0.350192   70 C  s        
 
 Vector  407  Occ=0.000000D+00  E= 1.250930D-01
              MO Center= -1.9D+01,  2.9D+00, -3.5D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1333      0.655395  136 H  s             1331     -0.609037  135 H  s        
  1310      0.603359  131 H  s             1210     -0.568616  123 C  pz       
  1329     -0.518529  134 H  s             1167      0.506055  118 H  s        
  1341      0.489999  140 H  s             1186     -0.471294  121 H  s        
  1184     -0.443589  120 H  s             1337     -0.431453  138 H  s        
 
 Vector  408  Occ=0.000000D+00  E= 1.256006D-01
              MO Center= -1.5D+01,  1.8D-01, -2.6D+01, r^2= 4.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   524      0.603685   52 H  s              658     -0.475636   67 H  s        
   406      0.471671   43 C  s              813      0.440405   86 H  s        
   387     -0.433406   40 S  s              451     -0.425428   46 C  s        
   656     -0.375541   66 H  s              799     -0.367256   79 H  s        
   469      0.358036   47 C  pz             639      0.352325   64 H  s        
 
 Vector  409  Occ=0.000000D+00  E= 1.269204D-01
              MO Center= -2.0D+01,  2.0D+00, -3.0D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1073     -0.762367  110 H  s             1041      0.711312  105 C  s        
   907      0.502613   94 H  s             1071     -0.439679  109 H  s        
  1052      0.384092  106 H  s             1337      0.373685  138 H  s        
   930     -0.351890   97 H  s             1054      0.349380  107 H  s        
  1184      0.345326  120 H  s             1310     -0.346527  131 H  s        
 
 Vector  410  Occ=0.000000D+00  E= 1.291617D-01
              MO Center= -1.8D+01, -1.9D+00, -2.7D+01, r^2= 3.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   809      0.743573   84 H  s             1054     -0.493964  107 H  s        
   807      0.472909   83 H  s             1073      0.433802  110 H  s        
   695      0.431617   70 C  px             805     -0.423835   82 H  s        
   928      0.396294   96 H  s              813     -0.389088   86 H  s        
   680      0.375924   69 C  px             639     -0.334199   64 H  s        
 
 Vector  411  Occ=0.000000D+00  E= 1.302012D-01
              MO Center= -2.0D+01,  6.6D-01, -2.9D+01, r^2= 4.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   905      0.819347   93 H  s              928     -0.585952   96 H  s        
   849     -0.514035   89 C  s              894      0.513136   92 C  s        
   907      0.494402   94 H  s              834     -0.486045   88 C  s        
   930     -0.467732   97 H  s             1339      0.446857  139 H  s        
  1054      0.435844  107 H  s             1071      0.432013  109 H  s        
 
 Vector  412  Occ=0.000000D+00  E= 1.311606D-01
              MO Center= -1.2D+01,  1.2D+00, -1.6D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   281      0.950635   30 H  s              126      0.907017   11 H  s        
    82      0.531444    6 C  px              81     -0.508021    6 C  s        
   166     -0.507116   15 C  py             271      0.504894   25 H  s        
   273     -0.503692   26 H  s              107     -0.501093    8 H  s        
    51      0.486454    4 C  s              269      0.482310   24 H  s        
 
 Vector  413  Occ=0.000000D+00  E= 1.337799D-01
              MO Center= -1.5D+01,  1.4D+00, -2.3D+01, r^2= 7.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1054      0.590529  107 H  s              277     -0.527283   28 H  s        
   930      0.495720   97 H  s              152      0.470340   14 C  pz       
   375     -0.434514   38 H  s              279     -0.431755   29 H  s        
   996     -0.405561  102 C  s              275      0.391764   27 H  s        
   271      0.368971   25 H  s              167      0.364449   15 C  pz       
 
 Vector  414  Occ=0.000000D+00  E= 1.341391D-01
              MO Center= -1.8D+01,  1.8D+00, -2.5D+01, r^2= 7.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1054      0.778921  107 H  s              930      0.687636   97 H  s        
   996     -0.516392  102 C  s              894     -0.504096   92 C  s        
  1073     -0.439616  110 H  s              907     -0.430767   94 H  s        
  1052      0.432007  106 H  s             1026      0.417532  104 C  s        
   905     -0.408888   93 H  s              981     -0.405053  101 C  s        
 
 Vector  415  Occ=0.000000D+00  E= 1.353013D-01
              MO Center= -2.0D+01,  3.5D+00, -4.3D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1582      0.988054  161 H  s             1586     -0.942698  163 H  s        
  1458      0.896426  151 H  s             1524     -0.887987  156 C  s        
  1554      0.820968  158 C  s             1433     -0.814737  147 H  s        
  1422     -0.684126  146 C  s             1362      0.675499  142 C  s        
  1588     -0.503606  164 H  s             1580      0.469198  160 H  s        
 
 Vector  416  Occ=0.000000D+00  E= 1.367002D-01
              MO Center= -1.4D+01,  1.2D+00, -2.6D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   541      0.989164   54 H  s              400      0.846837   42 H  s        
   375     -0.675951   38 H  s              364     -0.630554   37 C  s        
   496     -0.623231   49 C  s              304      0.601653   33 C  s        
   466      0.562116   47 C  s              524     -0.559246   52 H  s        
   498      0.544355   49 C  py             398      0.504324   41 H  s        
 
 Vector  417  Occ=0.000000D+00  E= 1.374140D-01
              MO Center= -1.7D+01, -1.4D+00, -2.7D+01, r^2= 4.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   679      0.697815   69 C  s              807     -0.694396   83 H  s        
   811      0.666738   85 H  s              694     -0.576925   70 C  s        
   541     -0.571039   54 H  s              400     -0.446552   42 H  s        
   799     -0.395925   79 H  s              658      0.368475   67 H  s        
   682      0.366895   69 C  pz             496      0.361013   49 C  s        
 
 Vector  418  Occ=0.000000D+00  E= 1.389138D-01
              MO Center= -1.8D+01,  2.5D+00, -3.5D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1222      0.941457  124 C  s             1335      0.940527  137 H  s        
  1207     -0.891684  123 C  s             1165     -0.817529  117 H  s        
  1310      0.656334  131 H  s             1094      0.542801  112 C  s        
  1341     -0.544051  140 H  s             1254      0.459577  126 C  py       
  1096      0.456215  112 C  py            1175      0.452286  119 C  py       
 
 Vector  419  Occ=0.000000D+00  E= 1.395614D-01
              MO Center= -1.8D+01, -9.0D-01, -3.0D+01, r^2= 4.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   811      0.740447   85 H  s              782      0.664600   77 H  s        
  1327     -0.595725  133 H  s              754      0.589049   74 C  s        
   694     -0.533329   70 C  s              679      0.526034   69 C  s        
   799     -0.502475   79 H  s              724     -0.479866   72 C  s        
  1186     -0.475620  121 H  s              803     -0.431585   81 H  s        
 
 Vector  420  Occ=0.000000D+00  E= 1.406960D-01
              MO Center= -1.8D+01,  3.1D-01, -3.2D+01, r^2= 4.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1341      0.699832  140 H  s              782      0.634297   77 H  s        
  1327      0.637456  133 H  s             1186      0.553197  121 H  s        
  1252      0.520820  126 C  s             1207      0.488334  123 C  s        
  1167     -0.440891  118 H  s             1310     -0.426057  131 H  s        
   803     -0.400219   81 H  s             1282     -0.386646  128 C  s        
 
 Vector  421  Occ=0.000000D+00  E= 1.413640D-01
              MO Center= -1.8D+01,  1.1D+00, -3.4D+01, r^2= 4.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1327      0.505381  133 H  s             1054      0.479817  107 H  s        
  1341      0.463214  140 H  s              807     -0.429043   83 H  s        
   936      0.395209   98 C  s             1282     -0.386834  128 C  s        
   626     -0.359759   62 C  s             1222     -0.357007  124 C  s        
   658      0.346233   67 H  s             1283      0.344117  128 C  px       
 
 Vector  422  Occ=0.000000D+00  E= 1.418672D-01
              MO Center= -1.7D+01, -1.9D+00, -2.8D+01, r^2= 3.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   807      0.544240   83 H  s              626      0.536308   62 C  s        
   637      0.478532   63 H  s              658     -0.463827   67 H  s        
   694      0.440942   70 C  s              801     -0.432782   80 H  s        
   782      0.416894   77 H  s              656     -0.358821   66 H  s        
   725      0.340771   72 C  px             739     -0.339986   73 C  s        
 
 Vector  423  Occ=0.000000D+00  E= 1.439523D-01
              MO Center= -1.2D+01,  3.2D-01, -1.7D+01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   149      1.145340   14 C  s              164     -1.075136   15 C  s        
   279      1.024791   29 H  s              273     -0.816428   26 H  s        
   252     -0.785592   22 H  s              107      0.734621    8 H  s        
   194      0.517381   17 C  s              116     -0.496374   10 C  px       
   195     -0.470718   17 C  px              36     -0.424212    3 C  s        
 
 Vector  424  Occ=0.000000D+00  E= 1.483240D-01
              MO Center= -1.2D+01,  1.5D+00, -1.9D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   252      0.663863   22 H  s              269     -0.598979   24 H  s        
   224      0.565738   19 C  s              128     -0.556250   12 H  s        
   375     -0.518566   38 H  s              273     -0.506492   26 H  s        
   283     -0.480301   31 H  s              275      0.477822   27 H  s        
   194     -0.443714   17 C  s              541     -0.438298   54 H  s        
 
 Vector  425  Occ=0.000000D+00  E= 1.490238D-01
              MO Center= -1.2D+01,  1.0D+00, -1.9D+01, r^2= 3.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   275      0.709787   27 H  s              273     -0.656298   26 H  s        
   128     -0.622378   12 H  s              269     -0.556923   24 H  s        
   194     -0.517099   17 C  s               36     -0.513525    3 C  s        
   375      0.466968   38 H  s              541      0.451630   54 H  s        
   522     -0.443300   51 H  s              543     -0.443155   55 H  s        
 
 Vector  426  Occ=0.000000D+00  E= 1.506285D-01
              MO Center= -2.0D+01,  3.4D+00, -4.3D+01, r^2= 2.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1539      0.967309  157 C  s             1588      0.863934  164 H  s        
  1569     -0.732581  159 C  s             1580      0.703585  160 H  s        
  1316      0.661327  132 O  s             1584     -0.623648  162 H  s        
  1458     -0.566366  151 H  s             1509     -0.538443  155 C  s        
  1570     -0.500734  159 C  px            1555      0.455960  158 C  px       
 
 Vector  427  Occ=0.000000D+00  E= 1.511911D-01
              MO Center= -1.2D+01,  1.4D+00, -2.0D+01, r^2= 4.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   252      0.437325   22 H  s              522     -0.410558   51 H  s        
   164      0.405224   15 C  s              212     -0.398803   18 C  pz       
   181     -0.387973   16 C  py             289     -0.384661   32 C  s        
   543     -0.380683   55 H  s              250     -0.377971   21 H  s        
   398     -0.362993   41 H  s              541      0.347466   54 H  s        
 
 Vector  428  Occ=0.000000D+00  E= 1.517617D-01
              MO Center= -2.0D+01,  2.2D+00, -3.1D+01, r^2= 4.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   928      0.643690   96 H  s              930     -0.583906   97 H  s        
  1222     -0.578830  124 C  s              895      0.521214   92 C  px       
   905     -0.522385   93 H  s             1186     -0.510813  121 H  s        
  1165      0.472253  117 H  s             1327      0.466382  133 H  s        
   880     -0.449445   91 C  px            1333     -0.451599  136 H  s        
 
 Vector  429  Occ=0.000000D+00  E= 1.528255D-01
              MO Center= -1.5D+01,  7.3D-01, -2.7D+01, r^2= 4.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   530      0.757569   53 O  s              375     -0.661232   38 H  s        
   541     -0.615512   54 H  s              498     -0.442024   49 C  py       
   398      0.429039   41 H  s              306     -0.420681   33 C  py       
   483      0.391475   48 C  py             788      0.379195   78 O  s        
   524     -0.357070   52 H  s              645     -0.358825   65 C  s        
 
 Vector  430  Occ=0.000000D+00  E= 1.544956D-01
              MO Center= -1.8D+01,  8.2D-02, -2.9D+01, r^2= 4.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   637      0.995991   63 H  s              782     -0.923572   77 H  s        
   568     -0.639788   58 C  py             727     -0.581621   72 C  pz       
   788      0.497557   78 O  s              712      0.488358   71 C  pz       
   813     -0.453936   86 H  s             1327     -0.427210  133 H  s        
   930     -0.415442   97 H  s             1165     -0.411347  117 H  s        
 
 Vector  431  Occ=0.000000D+00  E= 1.552775D-01
              MO Center= -1.7D+01, -2.0D-01, -2.8D+01, r^2= 4.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   782      0.665096   77 H  s              658      0.628373   67 H  s        
   799     -0.558237   79 H  s             1071     -0.553345  109 H  s        
   626     -0.545715   62 C  s              694     -0.539441   70 C  s        
   813      0.513374   86 H  s              754      0.490114   74 C  s        
   637     -0.485628   63 H  s              724     -0.454718   72 C  s        
 
 Vector  432  Occ=0.000000D+00  E= 1.561968D-01
              MO Center= -2.0D+01,  2.3D+00, -4.2D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1433      0.921317  147 H  s             1435     -0.785485  148 H  s        
  1365     -0.709236  142 C  pz            1456     -0.688780  150 H  s        
  1584     -0.639628  162 H  s             1378     -0.635077  143 C  px       
  1423     -0.506029  146 C  px            1582      0.506991  161 H  s        
  1327     -0.490421  133 H  s             1410     -0.455791  145 C  pz       
 
 Vector  433  Occ=0.000000D+00  E= 1.570742D-01
              MO Center= -2.0D+01,  1.7D+00, -3.0D+01, r^2= 4.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1071      0.560886  109 H  s             1327     -0.509801  133 H  s        
   782      0.414311   77 H  s             1073     -0.367774  110 H  s        
   920      0.364857   95 S  pz             788     -0.357596   78 O  s        
   658     -0.349289   67 H  s             1252     -0.344495  126 C  s        
   928      0.336873   96 H  s             1337     -0.328182  138 H  s        
 
 Vector  434  Occ=0.000000D+00  E= 1.599077D-01
              MO Center= -1.8D+01, -8.7D-01, -2.8D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   658      0.852916   67 H  s             1071      0.767187  109 H  s        
   639     -0.657881   64 H  s              629      0.584253   62 C  pz       
   584      0.569744   59 C  pz             613     -0.539227   61 C  py       
   656     -0.526174   66 H  s             1073     -0.519814  110 H  s        
   799     -0.515745   79 H  s              637      0.498655   63 H  s        
 
 Vector  435  Occ=0.000000D+00  E= 1.610105D-01
              MO Center= -2.0D+01,  2.5D+00, -3.6D+01, r^2= 3.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1184      0.941116  120 H  s             1186     -0.902594  121 H  s        
  1165     -0.851371  117 H  s             1167      0.739987  118 H  s        
  1141      0.706235  115 C  py            1327      0.709465  133 H  s        
  1156     -0.682342  116 C  py            1096      0.652496  112 C  py       
  1079      0.563822  111 C  s             1316     -0.556448  132 O  s        
 
 Vector  436  Occ=0.000000D+00  E= 1.634591D-01
              MO Center= -1.1D+01,  1.5D+00, -1.6D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   252      0.898815   22 H  s              271     -0.846233   25 H  s        
   195      0.684855   17 C  px             240      0.631724   20 C  px       
   134      0.550299   13 C  s              250     -0.546978   21 H  s        
   269      0.533753   24 H  s              107     -0.480368    8 H  s        
   283     -0.480997   31 H  s              181     -0.465382   16 C  py       
 
 Vector  437  Occ=0.000000D+00  E= 1.641055D-01
              MO Center= -1.2D+01,  2.3D+00, -1.7D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   128      1.294307   12 H  s              269     -1.102955   24 H  s        
    98     -0.747694    7 C  py             281     -0.659309   30 H  s        
   271      0.645902   25 H  s              225      0.642528   19 C  px       
   240     -0.621459   20 C  px              96     -0.605291    7 C  s        
    36      0.591181    3 C  s              275      0.563825   27 H  s        
 
 Vector  438  Occ=0.000000D+00  E= 1.644513D-01
              MO Center= -2.0D+01,  1.8D+00, -3.7D+01, r^2= 7.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1316      0.762405  132 O  s             1464     -0.686708  152 C  s        
  1392     -0.658104  144 C  s             1539     -0.609394  157 C  s        
  1509      0.606276  155 C  s             1433     -0.546158  147 H  s        
  1458     -0.545633  151 H  s              905     -0.541009   93 H  s        
   907      0.501994   94 H  s             1184      0.493879  120 H  s        
 
 Vector  439  Occ=0.000000D+00  E= 1.652288D-01
              MO Center= -2.0D+01,  4.2D-01, -2.9D+01, r^2= 6.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   905      0.956219   93 H  s              907     -0.714445   94 H  s        
   835      0.639797   88 C  px             788     -0.613299   78 O  s        
   850     -0.587893   89 C  px             821     -0.561441   87 C  py       
   895     -0.512389   92 C  px             930      0.504243   97 H  s        
   836      0.459600   88 C  py             864      0.453871   90 C  s        
 
 Vector  440  Occ=0.000000D+00  E= 1.671720D-01
              MO Center= -1.8D+01,  2.4D+00, -2.8D+01, r^2= 6.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   524      0.604907   52 H  s             1071     -0.581219  109 H  s        
   907      0.560052   94 H  s             1073      0.553238  110 H  s        
   406      0.528218   43 C  s             1027      0.513051  104 C  px       
   530     -0.462858   53 O  s              849     -0.460232   89 C  s        
  1014      0.448889  103 C  pz             467      0.380055   47 C  px       
 
 Vector  441  Occ=0.000000D+00  E= 1.675002D-01
              MO Center= -2.0D+01,  3.2D+00, -4.2D+01, r^2= 5.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1539      0.801040  157 C  s             1569     -0.741420  159 C  s        
  1445     -0.730751  149 S  s             1435      0.722258  148 H  s        
  1584     -0.620517  162 H  s             1433     -0.595431  147 H  s        
  1464      0.564802  152 C  s             1448      0.540101  149 S  pz       
  1378      0.490597  143 C  px            1586      0.482590  163 H  s        
 
 Vector  442  Occ=0.000000D+00  E= 1.679195D-01
              MO Center= -1.8D+01,  2.4D+00, -2.8D+01, r^2= 6.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1071     -0.703395  109 H  s             1014      0.642047  103 C  pz       
  1054     -0.630022  107 H  s             1073      0.619991  110 H  s        
  1027      0.615204  104 C  px            1052      0.559788  106 H  s        
  1060      0.556883  108 O  s              406     -0.504294   43 C  s        
   524     -0.455152   52 H  s             1042     -0.453557  105 C  px       
 
 Vector  443  Occ=0.000000D+00  E= 1.701330D-01
              MO Center= -1.3D+01,  2.2D+00, -2.4D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   375      1.060057   38 H  s              258     -0.777896   23 O  s        
   524     -0.720585   52 H  s              306      0.711026   33 C  py       
   400      0.712252   42 H  s              334      0.703118   35 C  s        
   292      0.685339   32 C  pz             377     -0.629241   39 H  s        
   307     -0.552418   33 C  pz             467     -0.547180   47 C  px       
 
 Vector  444  Occ=0.000000D+00  E= 1.720221D-01
              MO Center= -1.1D+01,  1.6D+00, -2.0D+01, r^2= 4.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   107      0.789231    8 H  s              109     -0.643489    9 H  s        
    37     -0.615360    3 C  px             126     -0.595186   11 H  s        
   387      0.514096   40 S  s               53     -0.493100    4 C  py       
   277     -0.474053   28 H  s              522     -0.434689   51 H  s        
   388      0.428988   40 S  px              82     -0.421246    6 C  px       
 
 Vector  445  Occ=0.000000D+00  E= 1.731854D-01
              MO Center= -2.0D+01,  4.3D+00, -4.3D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1586      1.364210  163 H  s             1584     -0.984723  162 H  s        
  1588     -0.907222  164 H  s             1556     -0.824713  158 C  py       
  1541      0.796896  157 C  py            1570      0.797519  159 C  px       
  1464      0.778787  152 C  s             1554     -0.678365  158 C  s        
  1316      0.612015  132 O  s             1555     -0.582775  158 C  px       
 
 Vector  446  Occ=0.000000D+00  E= 1.738574D-01
              MO Center= -1.4D+01,  2.9D-01, -2.2D+01, r^2= 5.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   799      0.592298   79 H  s              252     -0.581899   22 H  s        
   258      0.582326   23 O  s              109      0.546654    9 H  s        
   126      0.540054   11 H  s              400     -0.512199   42 H  s        
   195     -0.503168   17 C  px             107     -0.493376    8 H  s        
   522     -0.493729   51 H  s              757     -0.495638   74 C  pz       
 
 Vector  447  Occ=0.000000D+00  E= 1.749485D-01
              MO Center= -2.0D+01,  2.6D-01, -2.8D+01, r^2= 3.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   645      0.775845   65 C  s             1054      0.685404  107 H  s        
   679     -0.666160   69 C  s              928      0.660152   96 H  s        
  1060     -0.662852  108 O  s              639     -0.547146   64 H  s        
   819      0.537830   87 C  s              917     -0.533870   95 S  s        
   788     -0.523553   78 O  s              864      0.515620   90 C  s        
 
 Vector  448  Occ=0.000000D+00  E= 1.754785D-01
              MO Center= -1.5D+01, -5.9D-01, -2.5D+01, r^2= 4.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   658      0.708877   67 H  s              387     -0.611987   40 S  s        
   629      0.588314   62 C  pz             780     -0.569653   76 H  s        
   799      0.549847   79 H  s              530     -0.518418   53 O  s        
   801     -0.515376   80 H  s              639     -0.495978   64 H  s        
   757     -0.485849   74 C  pz             813      0.465624   86 H  s        
 
 Vector  449  Occ=0.000000D+00  E= 1.767669D-01
              MO Center= -1.8D+01,  2.4D+00, -3.5D+01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1339      1.176771  139 H  s             1223     -0.944286  124 C  px       
  1207      0.893621  123 C  s             1173     -0.764304  119 C  s        
  1329      0.752188  134 H  s             1184      0.703603  120 H  s        
  1337     -0.642933  138 H  s             1335     -0.634382  137 H  s        
  1237      0.495588  125 C  s             1297     -0.494032  129 C  s        
 
 Vector  450  Occ=0.000000D+00  E= 1.800941D-01
              MO Center= -1.8D+01, -2.8D+00, -2.7D+01, r^2= 3.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   645      0.902933   65 C  s              801      0.791033   80 H  s        
   799     -0.744556   79 H  s              809     -0.747730   84 H  s        
   656      0.686931   66 H  s              697      0.673609   70 C  pz       
   757      0.654242   74 C  pz             658     -0.577824   67 H  s        
   682     -0.519320   69 C  pz             805     -0.510308   82 H  s        
 
 Vector  451  Occ=0.000000D+00  E= 1.806566D-01
              MO Center= -1.8D+01,  2.2D+00, -3.5D+01, r^2= 2.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1308      1.154564  130 H  s             1310     -1.028744  131 H  s        
  1254     -0.883410  126 C  py            1240     -0.679794  125 C  pz       
  1173      0.614258  119 C  s             1285     -0.603449  128 C  pz       
  1337     -0.596173  138 H  s             1052     -0.577715  106 H  s        
  1167      0.567179  118 H  s             1267      0.563027  127 C  s        
 
 Vector  452  Occ=0.000000D+00  E= 1.821076D-01
              MO Center= -2.1D+01,  2.7D+00, -3.5D+01, r^2= 7.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1582     -0.853200  161 H  s             1580      0.846879  160 H  s        
  1052     -0.745561  106 H  s             1456     -0.638626  150 H  s        
  1525     -0.621152  156 C  px            1458      0.571768  151 H  s        
  1510      0.541121  155 C  px             920     -0.529041   95 S  pz       
   936     -0.496377   98 C  s             1423     -0.470660  146 C  px       
 
 Vector  453  Occ=0.000000D+00  E= 1.821157D-01
              MO Center= -2.1D+01,  2.6D+00, -3.9D+01, r^2= 6.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1582     -1.036186  161 H  s             1580      0.983913  160 H  s        
  1456     -0.892496  150 H  s             1525     -0.737611  156 C  px       
  1458      0.733755  151 H  s             1510      0.642758  155 C  px       
  1310     -0.616572  131 H  s             1423     -0.608888  146 C  px       
  1410     -0.560058  145 C  pz            1308      0.503262  130 H  s        
 
 Vector  454  Occ=0.000000D+00  E= 1.841155D-01
              MO Center= -1.1D+01,  4.8D-01, -1.7D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   115      1.399068   10 C  s              109      0.782762    9 H  s        
   117     -0.753419   10 C  py             277     -0.737648   28 H  s        
   250      0.683001   21 H  s              165     -0.664832   15 C  px       
   151     -0.648400   14 C  py             150      0.633991   14 C  px       
   164     -0.625544   15 C  s              149     -0.568266   14 C  s        
 
 Vector  455  Occ=0.000000D+00  E= 1.858092D-01
              MO Center= -1.3D+01,  2.5D+00, -2.5D+01, r^2= 3.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   400     -0.961379   42 H  s              522      0.965363   51 H  s        
   398      0.907386   41 H  s              524     -0.775496   52 H  s        
   541      0.752751   54 H  s              351     -0.607319   36 C  py       
   366      0.608574   37 C  py             453     -0.595770   46 C  py       
   496     -0.581225   49 C  s              304     -0.562148   33 C  s        
 
 Vector  456  Occ=0.000000D+00  E= 1.867060D-01
              MO Center= -1.2D+01,  3.2D+00, -2.5D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   398      1.174682   41 H  s              400     -0.725003   42 H  s        
   289      0.692086   32 C  s              522     -0.684826   51 H  s        
   351     -0.654781   36 C  py             366      0.654554   37 C  py       
   481     -0.637509   48 C  s              390     -0.629769   40 S  pz       
   349     -0.621706   36 C  s              334      0.544254   35 C  s        
 
 Vector  457  Occ=0.000000D+00  E= 1.870040D-01
              MO Center= -1.8D+01,  2.2D-01, -3.0D+01, r^2= 5.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1184      0.648167  120 H  s              805      0.577941   82 H  s        
   639     -0.568586   64 H  s             1333     -0.508356  136 H  s        
   637      0.491857   63 H  s             1335      0.489123  137 H  s        
  1339     -0.483604  139 H  s              680     -0.459886   69 C  px       
  1186     -0.461601  121 H  s             1341      0.439343  140 H  s        
 
 Vector  458  Occ=0.000000D+00  E= 1.876768D-01
              MO Center= -1.8D+01, -4.7D-01, -3.1D+01, r^2= 5.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   639      0.662914   64 H  s             1184      0.581891  120 H  s        
   805     -0.572665   82 H  s              637     -0.539157   63 H  s        
   807      0.514596   83 H  s              811      0.511406   85 H  s        
   780      0.488693   76 H  s              782     -0.483168   77 H  s        
   809     -0.479702   84 H  s              680      0.474908   69 C  px       
 
 Vector  459  Occ=0.000000D+00  E= 1.884171D-01
              MO Center= -2.0D+01,  2.5D+00, -4.2D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1435      0.835893  148 H  s             1588     -0.801320  164 H  s        
  1347      0.724926  141 C  s             1392      0.709318  144 C  s        
  1586      0.639142  163 H  s             1447      0.577535  149 S  py       
  1433     -0.552701  147 H  s             1378      0.546529  143 C  px       
  1422     -0.541070  146 C  s             1524      0.493469  156 C  s        
 
 Vector  460  Occ=0.000000D+00  E= 1.923193D-01
              MO Center= -1.1D+01,  1.2D+00, -1.6D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   271      1.062988   25 H  s              128     -0.887741   12 H  s        
   269     -0.809849   24 H  s              283     -0.801328   31 H  s        
   126      0.712632   11 H  s              273      0.715427   26 H  s        
   240     -0.700414   20 C  px             279      0.641680   29 H  s        
   167     -0.626267   15 C  pz              82      0.611283    6 C  px       
 
 Vector  461  Occ=0.000000D+00  E= 1.944544D-01
              MO Center= -1.7D+01, -4.0D+00, -2.7D+01, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   809      0.898342   84 H  s              694     -0.863721   70 C  s        
   656      0.842126   66 H  s              805     -0.752220   82 H  s        
   801     -0.670379   80 H  s              566     -0.658953   58 C  s        
   803      0.631053   81 H  s              658     -0.624745   67 H  s        
   551      0.577461   57 C  s              596      0.580315   60 C  s        
 
 Vector  462  Occ=0.000000D+00  E= 1.956154D-01
              MO Center= -1.9D+01,  2.4D+00, -3.2D+01, r^2= 3.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1167      0.850163  118 H  s             1222     -0.755283  124 C  s        
   928      0.725550   96 H  s              930     -0.651528   97 H  s        
  1333     -0.621850  136 H  s             1339      0.605007  139 H  s        
  1079      0.570709  111 C  s             1173      0.557817  119 C  s        
  1109     -0.554315  113 C  s             1154     -0.555532  116 C  s        
 
 Vector  463  Occ=0.000000D+00  E= 1.966422D-01
              MO Center= -2.1D+01,  1.9D+00, -2.9D+01, r^2= 3.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   928      0.971667   96 H  s              930     -0.905187   97 H  s        
   907     -0.859708   94 H  s              905      0.740565   93 H  s        
   880     -0.624002   91 C  px             850     -0.616080   89 C  px       
   895      0.609185   92 C  px            1222      0.592166  124 C  s        
   834     -0.580489   88 C  s             1173     -0.524253  119 C  s        
 
 Vector  464  Occ=0.000000D+00  E= 1.980623D-01
              MO Center= -2.3D+01,  3.2D+00, -2.9D+01, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1052      1.198773  106 H  s             1054     -0.949549  107 H  s        
  1073     -0.861163  110 H  s             1026     -0.790444  104 C  s        
   879     -0.762306   91 C  s             1071      0.743157  109 H  s        
   982      0.684311  101 C  px             917     -0.680488   95 S  s        
   819      0.669878   87 C  s              981     -0.601764  101 C  s        
 
 Vector  465  Occ=0.000000D+00  E= 2.005654D-01
              MO Center= -1.2D+01,  3.1D-01, -1.6D+01, r^2= 1.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   277      0.941849   28 H  s              209      0.830543   18 C  s        
   134      0.806608   13 C  s              250      0.803606   21 H  s        
   283     -0.805158   31 H  s              149     -0.731533   14 C  s        
   281      0.729992   30 H  s              109     -0.679364    9 H  s        
   126     -0.679339   11 H  s              166     -0.663374   15 C  py       
 
 Vector  466  Occ=0.000000D+00  E= 2.013402D-01
              MO Center= -2.0D+01,  2.6D+00, -4.4D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1456      1.188577  150 H  s             1580      0.995110  160 H  s        
  1569      0.924718  159 C  s             1407     -0.895086  145 C  s        
  1509     -0.861696  155 C  s             1435     -0.851463  148 H  s        
  1377      0.824674  143 C  s             1554     -0.824514  158 C  s        
  1458     -0.779904  151 H  s             1362     -0.773051  142 C  s        
 
 Vector  467  Occ=0.000000D+00  E= 2.110361D-01
              MO Center= -1.1D+01,  1.7D+00, -2.5D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   511      1.308968   50 C  s              543     -1.203997   55 H  s        
   377      1.141135   39 H  s              319     -1.128169   34 C  s        
   481     -0.867341   48 C  s              406     -0.768939   43 C  s        
   466      0.765141   47 C  s              398     -0.655014   41 H  s        
   349      0.643358   36 C  s              304      0.640003   33 C  s        
 
 Vector  468  Occ=0.000000D+00  E= 2.140563D-01
              MO Center= -1.8D+01,  3.0D+00, -3.4D+01, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1173      1.654788  119 C  s             1207     -1.157094  123 C  s        
  1175      0.992891  119 C  py            1209      0.809549  123 C  py       
  1208      0.788605  123 C  px            1341      0.666922  140 H  s        
  1167     -0.624195  118 H  s             1111      0.599802  113 C  py       
  1094     -0.589502  112 C  s              936     -0.585362   98 C  s        
 
 Vector  469  Occ=0.000000D+00  E= 2.154763D-01
              MO Center= -1.7D+01, -3.5D+00, -2.7D+01, r^2= 1.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   648      1.117768   65 C  pz             681      1.023380   69 C  py       
   679      0.790389   69 C  s              696     -0.713952   70 C  py       
   664      0.582139   68 C  s              626      0.548565   62 C  s        
   811     -0.540182   85 H  s              596     -0.525389   60 C  s        
   637      0.512516   63 H  s              614      0.505117   61 C  pz       
 
 Vector  470  Occ=0.000000D+00  E= 2.201039D-01
              MO Center= -1.5D+01, -1.9D+00, -2.2D+01, r^2= 4.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   645      2.034964   65 C  s              694     -0.919804   70 C  s        
   679     -0.870430   69 C  s              164     -0.862072   15 C  s        
   116     -0.720228   10 C  px             656     -0.648680   66 H  s        
   611      0.626357   61 C  s              115      0.578607   10 C  s        
   801     -0.564342   80 H  s              250     -0.533791   21 H  s        
 
 Vector  471  Occ=0.000000D+00  E= 2.206292D-01
              MO Center= -1.4D+01, -1.2D+00, -2.1D+01, r^2= 5.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   645      1.807439   65 C  s              164      1.003835   15 C  s        
   116      0.848118   10 C  px             679     -0.852222   69 C  s        
   694     -0.746409   70 C  s              250      0.595217   21 H  s        
   656     -0.595374   66 H  s              611      0.546906   61 C  s        
   166      0.534226   15 C  py             115     -0.528848   10 C  s        
 
 Vector  472  Occ=0.000000D+00  E= 2.220176D-01
              MO Center= -1.8D+01,  2.6D+00, -3.5D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1173      2.117375  119 C  s             1222     -1.069056  124 C  s        
  1109      0.949444  113 C  s             1225      0.929091  124 C  pz       
  1079     -0.828145  111 C  s             1333      0.806537  136 H  s        
  1124     -0.731083  114 C  s             1207     -0.704401  123 C  s        
  1392     -0.667378  144 C  s             1308     -0.653351  130 H  s        
 
 Vector  473  Occ=0.000000D+00  E= 2.237840D-01
              MO Center= -1.1D+01,  4.1D-01, -1.6D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   115      2.112554   10 C  s              164     -1.118594   15 C  s        
   179      1.105592   16 C  s              250     -0.972874   21 H  s        
   149     -0.840148   14 C  s              283      0.800859   31 H  s        
   239     -0.643364   20 C  s              209     -0.630689   18 C  s        
   152     -0.595071   14 C  pz             151     -0.591373   14 C  py       
 
 Vector  474  Occ=0.000000D+00  E= 2.259232D-01
              MO Center= -1.3D+01, -5.2D-01, -2.1D+01, r^2= 5.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   149     -0.862117   14 C  s               51      0.794582    4 C  s        
    81     -0.778816    6 C  s              109     -0.756931    9 H  s        
   709     -0.757022   71 C  s              115      0.707540   10 C  s        
   334     -0.710567   35 C  s              679      0.701999   69 C  s        
   126      0.680799   11 H  s              780      0.616910   76 H  s        
 
 Vector  475  Occ=0.000000D+00  E= 2.268372D-01
              MO Center= -1.5D+01, -2.0D+00, -2.3D+01, r^2= 5.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   709      1.021083   71 C  s              694      0.874487   70 C  s        
   115      0.852740   10 C  s              780     -0.806621   76 H  s        
   803      0.796072   81 H  s              149     -0.788707   14 C  s        
   581     -0.783485   59 C  s               51      0.715938    4 C  s        
   801      0.704997   80 H  s              769     -0.695671   75 C  s        
 
 Vector  476  Occ=0.000000D+00  E= 2.297547D-01
              MO Center= -1.8D+01,  2.7D+00, -3.6D+01, r^2= 1.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1207      1.095866  123 C  s             1297     -1.048275  129 C  s        
  1329      1.037617  134 H  s             1331     -0.990161  135 H  s        
  1139      0.939936  115 C  s             1222     -0.934435  124 C  s        
  1337      0.907550  138 H  s             1237      0.893197  125 C  s        
  1308     -0.827926  130 H  s             1167      0.609103  118 H  s        
 
 Vector  477  Occ=0.000000D+00  E= 2.330023D-01
              MO Center= -1.2D+01,  1.3D+00, -2.4D+01, r^2= 3.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   406      1.229283   43 C  s              334      1.192418   35 C  s        
   481      1.120963   48 C  s              496     -0.928390   49 C  s        
   289      0.913048   32 C  s              115      0.885761   10 C  s        
   304     -0.758998   33 C  s              387     -0.759636   40 S  s        
   466     -0.720923   47 C  s              364     -0.647774   37 C  s        
 
 Vector  478  Occ=0.000000D+00  E= 2.353137D-01
              MO Center= -2.1D+01,  1.6D+00, -3.2D+01, r^2= 5.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   864      1.186208   90 C  s              819      1.113848   87 C  s        
   936      1.020731   98 C  s             1011      0.925302  103 C  s        
   894     -0.867065   92 C  s             1392      0.869430  144 C  s        
  1347      0.847487  141 C  s             1026     -0.825865  104 C  s        
   917     -0.787089   95 S  s              834     -0.639543   88 C  s        
 
 Vector  479  Occ=0.000000D+00  E= 2.363848D-01
              MO Center= -1.9D+01,  2.0D+00, -3.8D+01, r^2= 4.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1347      1.358661  141 C  s             1392      1.334609  144 C  s        
  1297      0.922601  129 C  s             1362     -0.897742  142 C  s        
  1422     -0.731250  146 C  s             1267     -0.689416  127 C  s        
  1192     -0.667462  122 C  s             1445     -0.649529  149 S  s        
  1464      0.636818  152 C  s              864     -0.632133   90 C  s        
 
 Vector  480  Occ=0.000000D+00  E= 2.412660D-01
              MO Center= -1.8D+01,  2.4D+00, -3.6D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1192      1.802924  122 C  s             1267      1.773681  127 C  s        
  1079      1.220524  111 C  s             1252     -0.951958  126 C  s        
  1176      0.902256  119 C  pz            1124      0.854082  114 C  s        
  1297     -0.774970  129 C  s             1284      0.685916  128 C  py       
  1174      0.640361  119 C  px            1255      0.608785  126 C  pz       
 
 Vector  481  Occ=0.000000D+00  E= 2.427029D-01
              MO Center= -2.0D+01, -1.1D+00, -2.7D+01, r^2= 2.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   739      1.853256   73 C  s              664      1.668707   68 C  s        
   819     -0.912413   87 C  s             1011      0.887299  103 C  s        
   709     -0.752560   71 C  s              936      0.727761   98 C  s        
   754     -0.664688   74 C  s              724     -0.656352   72 C  s        
   864     -0.605186   90 C  s              769     -0.594143   75 C  s        
 
 Vector  482  Occ=0.000000D+00  E= 2.439817D-01
              MO Center= -1.9D+01,  7.6D-02, -2.8D+01, r^2= 4.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1011     -0.993509  103 C  s              739      0.976221   73 C  s        
   864      0.903218   90 C  s              819      0.894606   87 C  s        
   664      0.866962   68 C  s              936     -0.792062   98 C  s        
  1079      0.755551  111 C  s              894     -0.617830   92 C  s        
   647     -0.597428   65 C  py            1124      0.595834  114 C  s        
 
 Vector  483  Occ=0.000000D+00  E= 2.448047D-01
              MO Center= -1.3D+01,  1.3D+00, -2.1D+01, r^2= 4.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   209      1.667816   18 C  s              134      1.194603   13 C  s        
    21      1.011498    2 C  s              289     -0.951259   32 C  s        
    66      0.887991    5 C  s              481      0.823506   48 C  s        
   239     -0.633198   20 C  s              179     -0.603933   16 C  s        
   739      0.606015   73 C  s              194     -0.600267   17 C  s        
 
 Vector  484  Occ=0.000000D+00  E= 2.467117D-01
              MO Center= -1.2D+01,  9.0D-01, -2.0D+01, r^2= 4.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      1.356415    2 C  s               66      1.250961    5 C  s        
   481     -0.927140   48 C  s              551      0.891488   57 C  s        
   596      0.812417   60 C  s              117     -0.726111   10 C  py       
   334      0.697485   35 C  s              289      0.674187   32 C  s        
   304     -0.627073   33 C  s               81     -0.605824    6 C  s        
 
 Vector  485  Occ=0.000000D+00  E= 2.503418D-01
              MO Center= -1.5D+01, -1.3D+00, -2.5D+01, r^2= 5.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   551      1.693181   57 C  s              596      1.592636   60 C  s        
    21     -0.781955    2 C  s               66     -0.750271    5 C  s        
   626     -0.724921   62 C  s              646     -0.724023   65 C  px       
   209      0.700627   18 C  s              628     -0.638675   62 C  py       
   581     -0.631681   59 C  s              569      0.599426   58 C  pz       
 
 Vector  486  Occ=0.000000D+00  E= 2.508288D-01
              MO Center= -1.9D+01,  2.4D+00, -3.4D+01, r^2= 3.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1079      1.763697  111 C  s             1124      1.289447  114 C  s        
  1267     -0.971750  127 C  s             1192     -0.814370  122 C  s        
  1154     -0.738005  116 C  s             1156     -0.706484  116 C  py       
  1139     -0.684878  115 C  s             1174      0.686594  119 C  px       
  1176     -0.679425  119 C  pz             936      0.622861   98 C  s        
 
 Vector  487  Occ=0.000000D+00  E= 2.527231D-01
              MO Center= -1.2D+01,  8.6D-01, -1.9D+01, r^2= 3.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   209     -1.293415   18 C  s               21      1.203155    2 C  s        
    66      1.145419    5 C  s              134     -1.039435   13 C  s        
   118     -0.914739   10 C  pz             481      0.726178   48 C  s        
   551      0.629851   57 C  s              289     -0.619689   32 C  s        
   596      0.621396   60 C  s              115     -0.565160   10 C  s        
 
 Vector  488  Occ=0.000000D+00  E= 2.561844D-01
              MO Center= -1.0D+01,  1.7D+00, -1.5D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   117      0.930222   10 C  py             118      0.869633   10 C  pz       
    24      0.845744    2 C  pz               6     -0.713619    1 O  s        
    69      0.714210    5 C  pz              22      0.683766    2 C  px       
   128      0.613474   12 H  s               82     -0.588627    6 C  px       
    23      0.581711    2 C  py              98     -0.569712    7 C  py       
 
 Vector  489  Occ=0.000000D+00  E= 2.661100D-01
              MO Center= -2.0D+01,  3.3D+00, -4.2D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1464      1.876733  152 C  s             1554     -1.068822  158 C  s        
  1541     -0.988071  157 C  py            1524     -0.979896  156 C  s        
  1445     -0.967823  149 S  s             1571      0.920999  159 C  py       
  1539      0.879339  157 C  s             1195     -0.783023  122 C  pz       
  1584      0.740968  162 H  s             1510     -0.709773  155 C  px       
 
 Vector  490  Occ=0.000000D+00  E= 2.681849D-01
              MO Center= -1.5D+01, -7.5D-01, -2.7D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   481      1.415843   48 C  s              566     -1.079358   58 C  s        
   468      1.004616   47 C  py             483      0.911108   48 C  py       
   451     -0.787729   46 C  s              598      0.737243   60 C  py       
   583      0.695841   59 C  py             647      0.659390   65 C  py       
   739      0.619160   73 C  s              497      0.587397   49 C  px       
 
 Vector  491  Occ=0.000000D+00  E= 2.702012D-01
              MO Center= -1.9D+01,  2.2D+00, -4.1D+01, r^2= 2.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1347      1.751139  141 C  s             1282     -0.981328  128 C  s        
  1350     -0.967135  141 C  pz            1425     -0.936245  146 C  pz       
  1539     -0.884661  157 C  s             1464     -0.852100  152 C  s        
  1363     -0.838715  142 C  px            1422     -0.757670  146 C  s        
  1407     -0.710226  145 C  s             1195     -0.626317  122 C  pz       
 
 Vector  492  Occ=0.000000D+00  E= 2.705997D-01
              MO Center= -2.0D+01, -9.3D-01, -2.6D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   819      1.233824   87 C  s              724     -1.008907   72 C  s        
   835     -1.013752   88 C  px             834     -0.909567   88 C  s        
   821      0.878170   87 C  py             646     -0.858334   65 C  px       
   665     -0.782350   68 C  px             849     -0.778807   89 C  s        
   739      0.752500   73 C  s              820     -0.671023   87 C  px       
 
 Vector  493  Occ=0.000000D+00  E= 2.742297D-01
              MO Center= -2.1D+01,  3.1D+00, -3.1D+01, r^2= 2.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   981      1.172947  101 C  s              996      1.177253  102 C  s        
  1014     -1.112056  103 C  pz            1011     -0.944916  103 C  s        
   937      0.898023   98 C  px            1125      0.897554  114 C  px       
  1174      0.838798  119 C  px            1041     -0.794446  105 C  s        
   997      0.783333  102 C  px             849     -0.658940   89 C  s        
 
 Vector  494  Occ=0.000000D+00  E= 2.749502D-01
              MO Center= -1.2D+01,  2.7D+00, -2.2D+01, r^2= 2.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   364      1.381557   37 C  s              292      1.207315   32 C  pz       
   349      1.050035   36 C  s              289     -1.014718   32 C  s        
   118      0.889139   10 C  pz             366     -0.879751   37 C  py       
   336     -0.852152   35 C  py             334     -0.728549   35 C  s        
   291     -0.669555   32 C  py             224      0.647433   19 C  s        
 
 Vector  495  Occ=0.000000D+00  E= 2.805564D-01
              MO Center= -2.0D+01,  3.1D+00, -4.4D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1377      1.930748  143 C  s             1407     -1.850142  145 C  s        
  1393      1.385946  144 C  px            1554     -1.050783  158 C  s        
  1524      1.009436  156 C  s             1395     -0.998426  144 C  pz       
  1569      0.932642  159 C  s             1509     -0.856959  155 C  s        
  1556      0.842627  158 C  py            1425     -0.762252  146 C  pz       
 
 Vector  496  Occ=0.000000D+00  E= 2.829123D-01
              MO Center= -1.2D+01,  2.2D+00, -2.6D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   511     -2.034892   50 C  s              451      1.918201   46 C  s        
   408     -1.390837   43 C  py             319      1.134710   34 C  s        
   349     -1.095964   36 C  s              407      0.920784   43 C  px       
   336      0.726568   35 C  py             307      0.690143   33 C  pz       
   513     -0.683868   50 C  py             482      0.637274   48 C  px       
 
 Vector  497  Occ=0.000000D+00  E= 2.834012D-01
              MO Center= -2.2D+01,  2.5D+00, -2.9D+01, r^2= 2.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   849      1.747056   89 C  s             1041      1.586816  105 C  s        
   879     -1.512066   91 C  s              865      1.423381   90 C  px       
  1029     -0.979567  104 C  pz            1011     -0.944512  103 C  s        
   981     -0.875450  101 C  s              836     -0.836253   88 C  py       
   820      0.755885   87 C  px             880      0.703773   91 C  px       
 
 Vector  498  Occ=0.000000D+00  E= 2.863259D-01
              MO Center= -2.1D+01,  4.4D+00, -4.4D+01, r^2= 9.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1465      1.914632  152 C  px            1524      1.730161  156 C  s        
  1569     -1.649470  159 C  s             1554     -1.614857  158 C  s        
  1509      1.530408  155 C  s             1540      1.459045  157 C  px       
  1571      1.155560  159 C  py            1511     -0.957428  155 C  py       
  1510      0.794304  155 C  px            1466      0.724964  152 C  py       
 
 Vector  499  Occ=0.000000D+00  E= 2.901858D-01
              MO Center= -1.3D+01,  2.0D+00, -2.4D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   349      1.574718   36 C  s              336     -1.429719   35 C  py       
   319     -1.302506   34 C  s              389      0.980643   40 S  py       
   451      0.975752   46 C  s              496     -0.884193   49 C  s        
   304     -0.870754   33 C  s              291     -0.819227   32 C  py       
   466      0.821616   47 C  s              407      0.801944   43 C  px       
 
 Vector  500  Occ=0.000000D+00  E= 2.911377D-01
              MO Center= -2.0D+01,  1.4D+00, -2.8D+01, r^2= 4.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1041     -1.339022  105 C  s              937      1.267411   98 C  px       
   865      1.239633   90 C  px             981      1.153356  101 C  s        
   849      1.128841   89 C  s              918     -1.036650   95 S  px       
   894     -1.021954   92 C  s              879     -0.926674   91 C  s        
   834      0.880826   88 C  s              820      0.859217   87 C  px       
 
 Vector  501  Occ=0.000000D+00  E= 2.946045D-01
              MO Center= -1.9D+01,  4.4D-01, -3.1D+01, r^2= 6.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   879      1.236509   91 C  s              645      0.940564   65 C  s        
   896     -0.752778   92 C  py             819     -0.745031   87 C  s        
   865     -0.746092   90 C  px             739      0.740980   73 C  s        
   709     -0.734316   71 C  s             1267     -0.720696  127 C  s        
   581     -0.660886   59 C  s             1173     -0.662863  119 C  s        
 
 Vector  502  Occ=0.000000D+00  E= 2.959295D-01
              MO Center= -1.9D+01,  1.9D+00, -3.5D+01, r^2= 6.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1195      0.937580  122 C  pz            1362      0.932605  142 C  s        
   879     -0.851294   91 C  s             1176      0.838957  119 C  pz       
  1380     -0.761013  143 C  pz            1524     -0.751121  156 C  s        
  1109     -0.734384  113 C  s             1267     -0.736224  127 C  s        
  1407     -0.733808  145 C  s             1347      0.717600  141 C  s        
 
 Vector  503  Occ=0.000000D+00  E= 2.984895D-01
              MO Center= -1.5D+01, -6.3D-01, -2.6D+01, r^2= 4.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   646      1.450884   65 C  px             481     -1.198316   48 C  s        
   551      1.055313   57 C  s              387     -1.049473   40 S  s        
   289     -1.038957   32 C  s              406      0.913336   43 C  s        
   598      0.905313   60 C  py             739     -0.820941   73 C  s        
   468     -0.705745   47 C  py             665      0.668538   68 C  px       
 
 Vector  504  Occ=0.000000D+00  E= 2.998960D-01
              MO Center= -2.0D+01,  3.7D+00, -4.2D+01, r^2= 2.6D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1539      1.793086  157 C  s             1445      1.184382  149 S  s        
  1569     -1.142530  159 C  s             1526     -1.132940  156 C  py       
  1252     -0.939704  126 C  s             1571     -0.943359  159 C  py       
  1347      0.926698  141 C  s             1464     -0.923283  152 C  s        
  1555      0.848684  158 C  px            1556     -0.829663  158 C  py       
 
 Vector  505  Occ=0.000000D+00  E= 3.002844D-01
              MO Center= -1.2D+01,  2.4D+00, -2.0D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   319      1.533131   34 C  s              289     -1.197412   32 C  s        
   115      1.019403   10 C  s               81     -0.892580    6 C  s        
   239     -0.887143   20 C  s               22     -0.824514    2 C  px       
    96     -0.775237    7 C  s              134     -0.733815   13 C  s        
   387     -0.732836   40 S  s              209      0.724650   18 C  s        
 
 Vector  506  Occ=0.000000D+00  E= 3.020242D-01
              MO Center= -2.1D+01,  2.6D+00, -3.3D+01, r^2= 3.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1125      1.211087  114 C  px            1011      1.169171  103 C  s        
  1173     -1.009555  119 C  s             1174      0.954702  119 C  px       
  1079     -0.900894  111 C  s              819      0.894401   87 C  s        
  1041     -0.876548  105 C  s              917      0.870960   95 S  s        
   879     -0.781566   91 C  s             1139      0.713105  115 C  s        
 
 Vector  507  Occ=0.000000D+00  E= 3.037420D-01
              MO Center= -2.0D+01,  3.0D+00, -4.1D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1509      1.582654  155 C  s             1377      1.168933  143 C  s        
  1539     -1.162483  157 C  s             1526      0.963107  156 C  py       
  1363      0.921520  142 C  px            1362      0.914947  142 C  s        
  1422     -0.892920  146 C  s             1347     -0.881592  141 C  s        
  1465      0.842499  152 C  px            1555     -0.843441  158 C  px       
 
 Vector  508  Occ=0.000000D+00  E= 3.052958D-01
              MO Center= -1.2D+01,  8.5D-01, -2.0D+01, r^2= 5.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   118      1.176888   10 C  pz              21      1.160091    2 C  s        
    96     -1.013442    7 C  s              289      0.964309   32 C  s        
   626     -0.951525   62 C  s              179      0.905094   16 C  s        
    22     -0.869408    2 C  px              68      0.848709    5 C  py       
    97     -0.827953    7 C  px             387      0.794235   40 S  s        
 
 Vector  509  Occ=0.000000D+00  E= 3.094702D-01
              MO Center= -1.3D+01,  4.2D-01, -2.2D+01, r^2= 4.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   626      1.374057   62 C  s              118      1.239878   10 C  pz       
   209     -0.960245   18 C  s              553      0.908345   57 C  py       
   387     -0.833550   40 S  s              599      0.819103   60 C  pz       
    96     -0.754805    7 C  s              179      0.757812   16 C  s        
   137      0.747380   13 C  pz             481     -0.744407   48 C  s        
 
 Vector  510  Occ=0.000000D+00  E= 3.121373D-01
              MO Center= -2.2D+01,  2.4D+00, -2.9D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   996      1.479848  102 C  s              917     -1.304316   95 S  s        
   834     -1.211561   88 C  s             1026     -1.191328  104 C  s        
  1044     -1.012686  105 C  pz             984      0.913052  101 C  pz       
   851     -0.869373   89 C  py            1094     -0.864345  112 C  s        
  1154      0.793328  116 C  s             1012      0.676405  103 C  px       
 
 Vector  511  Occ=0.000000D+00  E= 3.142472D-01
              MO Center= -2.1D+01,  7.8D-01, -2.7D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   754      1.431798   74 C  s              819     -1.356419   87 C  s        
   917     -1.259177   95 S  s             1011     -1.117127  103 C  s        
   999     -1.047385  102 C  pz             981      1.003610  101 C  s        
   984     -0.973459  101 C  pz             667     -0.964771   68 C  pz       
   864      0.915771   90 C  s              724     -0.886450   72 C  s        
 
 Vector  512  Occ=0.000000D+00  E= 3.192849D-01
              MO Center= -1.2D+01,  2.5D+00, -2.3D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   364      1.616320   37 C  s              466     -1.465803   47 C  s        
   224     -1.174000   19 C  s              304     -1.151786   33 C  s        
   194      0.946679   17 C  s              496      0.929571   49 C  s        
   134      0.879089   13 C  s              352     -0.847143   36 C  pz       
   483      0.846054   48 C  py             241      0.750121   20 C  py       
 
 Vector  513  Occ=0.000000D+00  E= 3.218801D-01
              MO Center= -1.9D+01,  1.1D+00, -3.3D+01, r^2= 5.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1194      1.320134  122 C  py            1252      1.286884  126 C  s        
  1237      1.163322  125 C  s              667     -0.954450   68 C  pz       
  1297     -0.936790  129 C  s              754      0.892441   74 C  s        
  1269      0.852336  127 C  py            1282     -0.843261  128 C  s        
   769      0.819553   75 C  s             1139     -0.803162  115 C  s        
 
 Vector  514  Occ=0.000000D+00  E= 3.229241D-01
              MO Center= -1.9D+01,  5.6D-01, -3.3D+01, r^2= 7.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1252      1.210809  126 C  s              667      1.093010   68 C  pz       
   769     -1.090381   75 C  s              742      0.855936   73 C  pz       
  1282     -0.842046  128 C  s             1194      0.836612  122 C  py       
   981      0.814332  101 C  s              709      0.808237   71 C  s        
   754     -0.794530   74 C  s             1392      0.761681  144 C  s        
 
 Vector  515  Occ=0.000000D+00  E= 3.255700D-01
              MO Center= -1.8D+01,  1.4D+00, -3.4D+01, r^2= 6.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1126     -1.015160  114 C  py            1109      0.974213  113 C  s        
  1392     -0.902622  144 C  s             1154     -0.897372  116 C  s        
  1237      0.862136  125 C  s             1173     -0.834833  119 C  s        
  1094      0.797848  112 C  s             1240     -0.777103  125 C  pz       
   626     -0.757112   62 C  s             1140     -0.744961  115 C  px       
 
 Vector  516  Occ=0.000000D+00  E= 3.278759D-01
              MO Center= -1.7D+01,  8.7D-01, -2.9D+01, r^2= 6.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   626      1.099469   62 C  s              566     -0.972256   58 C  s        
   754     -0.837428   74 C  s              724      0.815529   72 C  s        
   981      0.819483  101 C  s             1109      0.746694  113 C  s        
   999     -0.664969  102 C  pz             334     -0.640032   35 C  s        
   599      0.632612   60 C  pz            1237      0.634976  125 C  s        
 
 Vector  517  Occ=0.000000D+00  E= 3.323461D-01
              MO Center= -1.4D+01,  1.6D+00, -2.3D+01, r^2= 6.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   194      1.516893   17 C  s              135      1.361637   13 C  px       
   224     -1.306951   19 C  s              210      1.075474   18 C  px       
   179      0.935710   16 C  s              239     -0.931953   20 C  s        
   117     -0.778473   10 C  py             180      0.773938   16 C  px       
   769      0.733190   75 C  s              390     -0.715984   40 S  pz       
 
 Vector  518  Occ=0.000000D+00  E= 3.336677D-01
              MO Center= -1.9D+01,  2.1D+00, -3.5D+01, r^2= 7.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1154      1.614036  116 C  s             1094     -1.335590  112 C  s        
  1140      1.230185  115 C  px            1407     -1.043678  145 C  s        
  1422      0.842349  146 C  s             1126      0.785474  114 C  py       
  1110     -0.768774  113 C  px            1509      0.767074  155 C  s        
  1081      0.731191  111 C  py            1447     -0.730430  149 S  py       
 
 Vector  519  Occ=0.000000D+00  E= 3.362528D-01
              MO Center= -1.9D+01,  2.1D+00, -3.9D+01, r^2= 2.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1237      1.602231  125 C  s             1255     -1.330027  126 C  pz       
  1407      1.158658  145 C  s             1297     -1.038582  129 C  s        
  1240     -0.991064  125 C  pz            1154      0.976635  116 C  s        
  1509     -0.919641  155 C  s             1422     -0.901019  146 C  s        
  1447      0.861885  149 S  py            1285      0.802080  128 C  pz       
 
 Vector  520  Occ=0.000000D+00  E= 3.369323D-01
              MO Center= -1.3D+01,  1.2D+00, -2.2D+01, r^2= 5.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      1.455388    4 C  s              390      1.250232   40 S  pz       
   769     -0.994468   75 C  s               67     -0.894920    5 C  px       
   496     -0.887575   49 C  s              709      0.786002   71 C  s        
    38      0.773302    3 C  py              21     -0.760989    2 C  s        
   117     -0.743689   10 C  py              81     -0.731228    6 C  s        
 
 Vector  521  Occ=0.000000D+00  E= 3.380359D-01
              MO Center= -1.8D+01, -1.4D+00, -2.8D+01, r^2= 3.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   611      1.811282   61 C  s              581     -1.367234   59 C  s        
   628      1.298184   62 C  py             894      0.909469   92 C  s        
   627      0.894272   62 C  px             551     -0.862349   57 C  s        
   613      0.830333   61 C  py             568     -0.780738   58 C  py       
   647     -0.731757   65 C  py             596      0.724246   60 C  s        
 
 Vector  522  Occ=0.000000D+00  E= 3.398531D-01
              MO Center= -1.3D+01,  6.1D-01, -2.2D+01, r^2= 5.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    96      1.189100    7 C  s              769     -1.151453   75 C  s        
    51     -1.065035    4 C  s              709      0.952261   71 C  s        
    83     -0.869369    6 C  py              67      0.855754    5 C  px       
   755      0.830922   74 C  px             451     -0.815164   46 C  s        
    84     -0.769211    6 C  pz             134      0.751678   13 C  s        
 
 Vector  523  Occ=0.000000D+00  E= 3.415427D-01
              MO Center= -2.0D+01,  2.6D+00, -3.4D+01, r^2= 4.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1139      1.266812  115 C  s             1109     -1.243947  113 C  s        
  1095      1.148114  112 C  px            1110      0.948823  113 C  px       
  1155     -0.895835  116 C  px            1094      0.856509  112 C  s        
   920     -0.812402   95 S  pz            1297     -0.734258  129 C  s        
  1154     -0.729509  116 C  s             1195     -0.730978  122 C  pz       
 
 Vector  524  Occ=0.000000D+00  E= 3.442116D-01
              MO Center= -1.2D+01,  2.0D+00, -1.9D+01, r^2= 3.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    96      1.546719    7 C  s              179      1.253773   16 C  s        
   239     -1.160560   20 C  s               83     -0.916066    6 C  py       
   289     -0.905776   32 C  s              390      0.825306   40 S  pz       
    84     -0.820244    6 C  pz              36     -0.813761    3 C  s        
   224      0.815588   19 C  s               22      0.807491    2 C  px       
 
 Vector  525  Occ=0.000000D+00  E= 3.444592D-01
              MO Center= -2.0D+01,  2.5D+00, -4.3D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1347      1.434401  141 C  s             1539     -1.190484  157 C  s        
  1446     -1.159317  149 S  px            1447      1.125936  149 S  py       
  1466      0.992269  152 C  py            1392     -0.983962  144 C  s        
  1395     -0.888912  144 C  pz            1377      0.883229  143 C  s        
  1408     -0.881974  145 C  px            1425     -0.837354  146 C  pz       
 
 Vector  526  Occ=0.000000D+00  E= 3.457653D-01
              MO Center= -2.1D+01,  2.1D+00, -3.0D+01, r^2= 4.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1011      1.462171  103 C  s              936     -1.110558   98 C  s        
   819     -1.094264   87 C  s              864      1.046547   90 C  s        
  1139      0.975180  115 C  s              920      0.926769   95 S  pz       
  1109     -0.918440  113 C  s             1029      0.903401  104 C  pz       
   851     -0.770085   89 C  py            1155     -0.746829  116 C  px       
 
 Vector  527  Occ=0.000000D+00  E= 3.470881D-01
              MO Center= -1.1D+01,  1.8D+00, -1.7D+01, r^2= 2.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    36      1.545013    3 C  s               67     -1.279683    5 C  px       
   179      1.276702   16 C  s              239     -1.151849   20 C  s        
    52     -0.989800    4 C  px              96     -0.910787    7 C  s        
    37     -0.902031    3 C  px             197     -0.878852   17 C  pz       
   117     -0.806996   10 C  py              23      0.802614    2 C  py       
 
 Vector  528  Occ=0.000000D+00  E= 3.485626D-01
              MO Center= -1.1D+01,  1.9D+00, -2.0D+01, r^2= 4.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    51      1.434724    4 C  s               81     -1.226755    6 C  s        
    36     -1.023780    3 C  s              496      0.937876   49 C  s        
    96      0.924526    7 C  s               39      0.889955    3 C  pz       
   511     -0.866818   50 C  s              466     -0.808325   47 C  s        
    54      0.789727    4 C  pz             319     -0.767231   34 C  s        
 
 Vector  529  Occ=0.000000D+00  E= 3.501794D-01
              MO Center= -2.1D+01,  2.4D+00, -3.0D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1124      1.637571  114 C  s             1079     -1.228094  111 C  s        
  1140     -1.205289  115 C  px            1041      1.139706  105 C  s        
   849     -1.110227   89 C  s             1026     -1.041771  104 C  s        
   920      0.983442   95 S  pz            1044     -0.829548  105 C  pz       
   836      0.817589   88 C  py            1029     -0.799200  104 C  pz       
 
 Vector  530  Occ=0.000000D+00  E= 3.507909D-01
              MO Center= -1.7D+01,  5.5D-01, -2.6D+01, r^2= 5.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   596     -1.008773   60 C  s              583     -0.948616   59 C  py       
   566      0.935257   58 C  s              894      0.902317   92 C  s        
   724     -0.807708   72 C  s              834     -0.775901   88 C  s        
   551      0.751302   57 C  s              881      0.747988   91 C  py       
   496     -0.743553   49 C  s               51      0.709405    4 C  s        
 
 Vector  531  Occ=0.000000D+00  E= 3.550559D-01
              MO Center= -1.6D+01,  6.6D-02, -2.5D+01, r^2= 4.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   724      1.035428   72 C  s              754     -0.821627   74 C  s        
   770     -0.765862   75 C  px             645     -0.759854   65 C  s        
   664      0.706336   68 C  s              566      0.689838   58 C  s        
   739     -0.688964   73 C  s              319      0.682640   34 C  s        
   511      0.682227   50 C  s              551     -0.681147   57 C  s        
 
 Vector  532  Occ=0.000000D+00  E= 3.590386D-01
              MO Center= -1.7D+01, -1.5D+00, -2.7D+01, r^2= 4.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   664      1.845986   68 C  s              739     -1.507604   73 C  s        
   596     -1.361847   60 C  s              551      1.036135   57 C  s        
   727      0.939530   72 C  pz             725     -0.931056   72 C  px       
   772      0.919880   75 C  pz             581     -0.883676   59 C  s        
   709      0.842556   71 C  s              583     -0.813358   59 C  py       
 
 Vector  533  Occ=0.000000D+00  E= 3.602162D-01
              MO Center= -1.9D+01,  1.9D+00, -3.9D+01, r^2= 4.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1282      1.274847  128 C  s             1362     -1.129522  142 C  s        
  1252     -1.009703  126 C  s             1269     -0.972661  127 C  py       
  1380      0.939832  143 C  pz            1365      0.924778  142 C  pz       
  1445     -0.911611  149 S  s             1240     -0.864080  125 C  pz       
  1284     -0.839432  128 C  py            1377      0.813415  143 C  s        
 
 Vector  534  Occ=0.000000D+00  E= 3.630730D-01
              MO Center= -1.1D+01,  1.8D+00, -1.7D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    66      2.297622    5 C  s               21     -1.813517    2 C  s        
    52      1.391242    4 C  px              97      1.309064    7 C  px       
    36     -1.244745    3 C  s               81      1.207242    6 C  s        
    99      1.072767    7 C  pz             239     -0.859786   20 C  s        
   116     -0.832143   10 C  px              83      0.811128    6 C  py       
 
 Vector  535  Occ=0.000000D+00  E= 3.632429D-01
              MO Center= -1.9D+01,  2.5D+00, -3.5D+01, r^2= 5.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1192      1.887524  122 C  s             1267     -1.540659  127 C  s        
  1124     -1.290121  114 C  s             1300     -1.228421  129 C  pz       
  1079      1.077430  111 C  s             1285     -0.990485  128 C  pz       
  1239     -0.926538  125 C  py            1284     -0.930086  128 C  py       
  1297      0.796017  129 C  s             1026     -0.757420  104 C  s        
 
 Vector  536  Occ=0.000000D+00  E= 3.651903D-01
              MO Center= -1.7D+01, -1.2D+00, -2.6D+01, r^2= 2.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   664      1.647988   68 C  s              739     -1.312335   73 C  s        
   566     -1.162897   58 C  s              596      1.101278   60 C  s        
   583      1.095490   59 C  py             710     -1.073240   71 C  px       
   724     -0.876610   72 C  s              725     -0.859832   72 C  px       
   551     -0.760958   57 C  s              772      0.741714   75 C  pz       
 
 Vector  537  Occ=0.000000D+00  E= 3.672060D-01
              MO Center= -2.0D+01,  2.7D+00, -3.5D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1192      1.604771  122 C  s             1124      1.530529  114 C  s        
  1267     -1.339259  127 C  s             1079     -1.287049  111 C  s        
  1300     -1.234203  129 C  pz            1282     -0.923038  128 C  s        
  1140     -0.808068  115 C  px            1155     -0.809651  116 C  px       
  1014     -0.762112  103 C  pz            1026      0.751265  104 C  s        
 
 Vector  538  Occ=0.000000D+00  E= 3.681307D-01
              MO Center= -1.3D+01,  4.9D-01, -2.4D+01, r^2= 3.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   596      1.646694   60 C  s              551     -1.451669   57 C  s        
   334     -1.163356   35 C  s              481     -1.053150   48 C  s        
   406      1.006689   43 C  s              569     -0.959046   58 C  pz       
   322     -0.898456   34 C  pz             614     -0.870514   61 C  pz       
   304      0.829618   33 C  s              289      0.803788   32 C  s        
 
 Vector  539  Occ=0.000000D+00  E= 3.727488D-01
              MO Center= -1.2D+01,  2.0D+00, -2.2D+01, r^2= 3.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   134      1.665417   13 C  s              209     -1.349621   18 C  s        
   406     -1.236093   43 C  s               66      1.048245    5 C  s        
   481      0.958556   48 C  s               21     -0.912894    2 C  s        
   387     -0.825660   40 S  s              289     -0.768969   32 C  s        
   115     -0.751261   10 C  s              513      0.748072   50 C  py       
 
 Vector  540  Occ=0.000000D+00  E= 3.742113D-01
              MO Center= -2.1D+01,  1.6D+00, -4.5D+01, r^2= 8.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1392      1.268207  144 C  s             1445      1.136937  149 S  s        
  1448     -1.019555  149 S  pz            1347     -0.834664  141 C  s        
  1447     -0.779690  149 S  py            1441     -0.746104  149 S  s        
  1363      0.643527  142 C  px            1380      0.635767  143 C  pz       
  1444      0.618717  149 S  pz            1192      0.580509  122 C  s        
 
 Vector  541  Occ=0.000000D+00  E= 3.757467D-01
              MO Center= -1.1D+01,  3.0D+00, -2.3D+01, r^2= 2.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   134      1.500693   13 C  s              209     -1.272457   18 C  s        
   388      0.975383   40 S  px             334      0.905993   35 C  s        
   387      0.833791   40 S  s              289     -0.785941   32 C  s        
    66      0.774425    5 C  s              406      0.683946   43 C  s        
    21     -0.680086    2 C  s              241      0.681718   20 C  py       
 
 Vector  542  Occ=0.000000D+00  E= 3.828007D-01
              MO Center= -2.3D+01,  3.7D+00, -2.8D+01, r^2= 1.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   919      1.271387   95 S  py             917      1.144256   95 S  s        
   864      0.923974   90 C  s              936      0.846914   98 C  s        
  1012     -0.807796  103 C  px            1029     -0.725386  104 C  pz       
   913     -0.694359   95 S  s              915     -0.676294   95 S  py       
  1026      0.656661  104 C  s              996     -0.639423  102 C  s        
 
 Vector  543  Occ=0.000000D+00  E= 4.092242D-01
              MO Center= -1.2D+01,  2.8D+00, -2.5D+01, r^2= 5.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   387      3.766164   40 S  s              337      1.904142   35 C  pz       
   408     -1.465723   43 C  py             388     -1.386139   40 S  px       
   334      1.301287   35 C  s              321     -1.190755   34 C  py       
   289     -1.028950   32 C  s              406      0.984687   43 C  s        
   409     -0.982001   43 C  pz             351      0.960220   36 C  py       
 
 Vector  544  Occ=0.000000D+00  E= 4.102706D-01
              MO Center= -2.0D+01,  2.9D+00, -4.4D+01, r^2= 6.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1445      3.323380  149 S  s             1395      1.631141  144 C  pz       
  1466      1.355672  152 C  py            1510     -1.222725  155 C  px       
  1363      1.069665  142 C  px            1392      1.034077  144 C  s        
  1465     -1.035667  152 C  px            1380      0.992730  143 C  pz       
  1447      0.955675  149 S  py            1448      0.850840  149 S  pz       
 
 Vector  545  Occ=0.000000D+00  E= 4.150931D-01
              MO Center= -2.3D+01,  2.6D+00, -2.8D+01, r^2= 7.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   917      3.470329   95 S  s              939     -1.885855   98 C  pz       
   866     -1.510264   90 C  py             880      1.228409   91 C  px       
   919     -1.209909   95 S  py             936      1.119639   98 C  s        
   864      1.107207   90 C  s              981     -1.078751  101 C  s        
   819     -1.005601   87 C  s              982     -0.981973  101 C  px       
 
 Vector  546  Occ=0.000000D+00  E= 4.222215D-01
              MO Center= -2.0D+01,  2.6D+00, -4.3D+01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1393      1.812180  144 C  px            1425      1.703119  146 C  pz       
  1348     -1.570876  141 C  px            1445      1.567957  149 S  s        
  1408      1.491126  145 C  px            1363     -1.414119  142 C  px       
  1540     -1.272840  157 C  px            1350      1.171444  141 C  pz       
  1571      1.166799  159 C  py            1422      1.107812  146 C  s        
 
 Vector  547  Occ=0.000000D+00  E= 4.251245D-01
              MO Center= -2.2D+01,  2.5D+00, -2.8D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   820      1.956592   87 C  px             865     -1.668217   90 C  px       
   918      1.649546   95 S  px             896      1.500882   92 C  py       
   835      1.426715   88 C  px             851     -1.231226   89 C  py       
  1012      1.218224  103 C  px             937     -1.137240   98 C  px       
   834      1.106799   88 C  s              866     -1.018766   90 C  py       
 
 Vector  548  Occ=0.000000D+00  E= 4.304780D-01
              MO Center= -1.2D+01,  2.6D+00, -2.5D+01, r^2= 1.4D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   468      1.601724   47 C  py             483      1.479810   48 C  py       
   291      1.442931   32 C  py             389      1.398627   40 S  py       
   407      1.300512   43 C  px             336     -1.237792   35 C  py       
   497     -1.206815   49 C  px             466     -1.149433   47 C  s        
   513     -1.112628   50 C  py             482     -1.104751   48 C  px       
 
 Vector  549  Occ=0.000000D+00  E= 4.490447D-01
              MO Center= -1.2D+01,  2.1D+00, -2.5D+01, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   367      1.664243   37 C  pz             291     -1.400763   32 C  py       
   336      1.397197   35 C  py             468      1.387128   47 C  py       
   307     -1.257163   33 C  pz             497     -1.095493   49 C  px       
   322     -1.017244   34 C  pz             305      0.976563   33 C  px       
   366     -0.918548   37 C  py             408     -0.914497   43 C  py       
 
 Vector  550  Occ=0.000000D+00  E= 4.545432D-01
              MO Center= -2.2D+01,  2.2D+00, -2.8D+01, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1029      1.593633  104 C  pz             999     -1.431410  102 C  pz       
   917      1.376131   95 S  s              937     -1.368824   98 C  px       
  1012      1.348056  103 C  px             896     -1.308934   92 C  py       
   865      1.142774   90 C  px            1044      1.114241  105 C  pz       
   820     -1.033469   87 C  px             997      0.999209  102 C  px       
 
 Vector  551  Occ=0.000000D+00  E= 4.616186D-01
              MO Center= -2.0D+01,  2.6D+00, -4.2D+01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1526      1.292283  156 C  py            1425      1.154217  146 C  pz       
  1465     -1.021630  152 C  px            1363     -0.842264  142 C  px       
  1556     -0.843306  158 C  py            1555      0.833611  158 C  px       
  1540      0.798836  157 C  px            1393      0.752051  144 C  px       
  1571     -0.670128  159 C  py            1348     -0.660498  141 C  px       
 
 Vector  552  Occ=0.000000D+00  E= 4.668591D-01
              MO Center= -1.8D+01, -2.2D+00, -2.7D+01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   755      0.946578   74 C  px             628     -0.735962   62 C  py       
   645      0.690252   65 C  s              727      0.688655   72 C  pz       
   724      0.654764   72 C  s              566      0.642332   58 C  s        
   894      0.636504   92 C  s              667     -0.603688   68 C  pz       
   742      0.594416   73 C  pz             756     -0.590410   74 C  py       
 
 Vector  553  Occ=0.000000D+00  E= 4.688294D-01
              MO Center= -1.7D+01, -2.4D+00, -2.8D+01, r^2= 2.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   496      0.746728   49 C  s              611     -0.730764   61 C  s        
   664      0.612347   68 C  s              626      0.546639   62 C  s        
   894     -0.537996   92 C  s              742      0.517125   73 C  pz       
   599     -0.495374   60 C  pz             821      0.495851   87 C  py       
   681     -0.460671   69 C  py             484     -0.456736   48 C  pz       
 
 Vector  554  Occ=0.000000D+00  E= 4.690831D-01
              MO Center= -1.8D+01,  1.7D+00, -3.7D+01, r^2= 2.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1362      0.862526  142 C  s             1255      0.801184  126 C  pz       
  1365     -0.669358  142 C  pz            1350      0.643381  141 C  pz       
  1526      0.640005  156 C  py            1377     -0.576624  143 C  s        
  1225      0.561163  124 C  pz            1465     -0.545741  152 C  px       
  1081      0.531141  111 C  py            1540      0.478002  157 C  px       
 
 Vector  555  Occ=0.000000D+00  E= 4.707326D-01
              MO Center= -2.0D+01,  3.0D+00, -3.3D+01, r^2= 1.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1026      0.950341  104 C  s             1095     -0.720377  112 C  px       
  1155      0.696002  116 C  px            1192     -0.678799  122 C  s        
  1126      0.627224  114 C  py            1269      0.615690  127 C  py       
  1014     -0.606345  103 C  pz            1284      0.563380  128 C  py       
  1041     -0.547635  105 C  s             1282     -0.532403  128 C  s        
 
 Vector  556  Occ=0.000000D+00  E= 4.749808D-01
              MO Center= -1.2D+01,  2.0D+00, -1.8D+01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    66      0.901822    5 C  s              197      0.817861   17 C  pz       
   196     -0.774971   17 C  py              22      0.750102    2 C  px       
    96      0.752809    7 C  s               97      0.699129    7 C  px       
   227     -0.661834   19 C  pz             304      0.631745   33 C  s        
   115      0.619223   10 C  s              135      0.555267   13 C  px       
 
 Vector  557  Occ=0.000000D+00  E= 4.820559D-01
              MO Center= -1.7D+01, -1.4D+00, -2.7D+01, r^2= 2.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   583     -1.088649   59 C  py             599     -1.090361   60 C  pz       
   628      1.076729   62 C  py             742     -1.078722   73 C  pz       
   554      1.048657   57 C  pz             614     -1.050477   61 C  pz       
   569      0.962332   58 C  pz             667      0.936029   68 C  pz       
   727     -0.899324   72 C  pz             710      0.878039   71 C  px       
 
 Vector  558  Occ=0.000000D+00  E= 4.832616D-01
              MO Center= -1.1D+01,  1.2D+00, -1.6D+01, r^2= 1.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    81      0.864764    6 C  s              134      0.790867   13 C  s        
    83     -0.631717    6 C  py              22     -0.626288    2 C  px       
   210     -0.610610   18 C  px             152     -0.597097   14 C  pz       
    96     -0.561228    7 C  s               84     -0.515920    6 C  pz       
    52      0.509130    4 C  px             224      0.500063   19 C  s        
 
 Vector  559  Occ=0.000000D+00  E= 4.846759D-01
              MO Center= -1.8D+01, -8.0D-01, -2.7D+01, r^2= 3.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   667      1.467605   68 C  pz             772      1.238638   75 C  pz       
   769     -1.189027   75 C  s              710      1.075484   71 C  px       
   754      1.054539   74 C  s              879     -0.927016   91 C  s        
   725      0.918531   72 C  px             757     -0.916009   74 C  pz       
   894      0.907983   92 C  s              742     -0.861715   73 C  pz       
 
 Vector  560  Occ=0.000000D+00  E= 4.857208D-01
              MO Center= -1.9D+01,  1.7D+00, -3.5D+01, r^2= 3.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1194      1.524333  122 C  py            1300     -1.488981  129 C  pz       
  1255      1.429595  126 C  pz            1239      1.322452  125 C  py       
  1139     -1.215602  115 C  s             1269     -1.158230  127 C  py       
  1284     -1.076717  128 C  py            1154      1.038873  116 C  s        
  1285     -1.036286  128 C  pz            1109     -0.887434  113 C  s        
 
 Vector  561  Occ=0.000000D+00  E= 4.890815D-01
              MO Center= -2.0D+01,  2.5D+00, -3.4D+01, r^2= 3.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1126      1.357445  114 C  py            1081     -1.186111  111 C  py       
  1140      1.096551  115 C  px            1255      1.026858  126 C  pz       
  1014      0.910643  103 C  pz            1111      0.904351  113 C  py       
  1095     -0.884760  112 C  px            1194      0.881334  122 C  py       
  1110     -0.863099  113 C  px            1284     -0.820504  128 C  py       
 
 Vector  562  Occ=0.000000D+00  E= 4.898100D-01
              MO Center= -1.5D+01,  3.9D-01, -2.5D+01, r^2= 4.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   611     -1.622425   61 C  s              566      1.577109   58 C  s        
   581     -1.575515   59 C  s              626      1.465890   62 C  s        
   135      1.155772   13 C  px             553      1.158828   57 C  py       
   568     -1.151265   58 C  py             551     -1.079821   57 C  s        
   180      0.990606   16 C  px             599     -0.994960   60 C  pz       
 
 Vector  563  Occ=0.000000D+00  E= 4.911326D-01
              MO Center= -1.8D+01,  1.9D+00, -3.8D+01, r^2= 2.0D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1282      2.646988  128 C  s             1297     -2.531848  129 C  s        
  1237     -2.283853  125 C  s             1252      2.106112  126 C  s        
  1270     -1.915365  127 C  pz            1195     -1.761760  122 C  pz       
  1299      1.547253  129 C  py            1285      1.515051  128 C  pz       
  1267     -1.502732  127 C  s             1173      1.471529  119 C  s        
 
 Vector  564  Occ=0.000000D+00  E= 4.923117D-01
              MO Center= -1.5D+01,  4.6D-01, -2.4D+01, r^2= 4.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   135      1.275200   13 C  px             304     -1.170026   33 C  s        
   180      1.105513   16 C  px             724     -1.071798   72 C  s        
   709      1.060469   71 C  s              319      1.025864   34 C  s        
   179      0.963548   16 C  s              194     -0.961083   17 C  s        
   754     -0.963165   74 C  s              769      0.949870   75 C  s        
 
 Vector  565  Occ=0.000000D+00  E= 4.925688D-01
              MO Center= -1.9D+01,  6.3D-01, -3.0D+01, r^2= 4.5D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   724     -1.930476   72 C  s              709      1.763923   71 C  s        
   769      1.463255   75 C  s              754     -1.441358   74 C  s        
   665      1.210354   68 C  px             740      1.108054   73 C  px       
   712      1.089950   71 C  pz             894     -1.026553   92 C  s        
   739      0.931168   73 C  s              757      0.918217   74 C  pz       
 
 Vector  566  Occ=0.000000D+00  E= 4.937994D-01
              MO Center= -1.3D+01,  8.1D-01, -2.1D+01, r^2= 3.8D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   224      2.078971   19 C  s              239     -2.087302   20 C  s        
   179     -1.546645   16 C  s              194      1.368471   17 C  s        
   210     -1.248379   18 C  px             240      1.146832   20 C  px       
   225     -1.122373   19 C  px             209     -1.078805   18 C  s        
   137     -1.046731   13 C  pz             566     -1.051163   58 C  s        
 
 Vector  567  Occ=0.000000D+00  E= 4.951447D-01
              MO Center= -1.5D+01, -7.7D-01, -2.4D+01, r^2= 3.9D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   566      1.726473   58 C  s              581     -1.630696   59 C  s        
   179     -1.408407   16 C  s              598      1.352596   60 C  py       
   194      1.260596   17 C  s              239     -1.255034   20 C  s        
   224      1.239115   19 C  s              554     -1.223447   57 C  pz       
   626      1.172537   62 C  s              611     -1.159808   61 C  s        
 
 Vector  568  Occ=0.000000D+00  E= 4.966270D-01
              MO Center= -1.6D+01,  4.5D-01, -2.7D+01, r^2= 6.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   724     -1.424504   72 C  s              709      1.345424   71 C  s        
   769      1.269662   75 C  s              754     -1.222433   74 C  s        
   894     -0.988012   92 C  s              740      0.963011   73 C  px       
   566      0.940027   58 C  s              739      0.902385   73 C  s        
   665      0.882834   68 C  px             757      0.846101   74 C  pz       
 
 Vector  569  Occ=0.000000D+00  E= 4.977081D-01
              MO Center= -1.6D+01,  2.8D-01, -2.5D+01, r^2= 7.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   304      0.835636   33 C  s              319     -0.755819   34 C  s        
   769     -0.606228   75 C  s              724      0.592778   72 C  s        
   349     -0.578595   36 C  s              667      0.567717   68 C  pz       
   364      0.562213   37 C  s              334      0.538300   35 C  s        
   709     -0.532805   71 C  s               96     -0.521229    7 C  s        
 
 Vector  570  Occ=0.000000D+00  E= 4.993884D-01
              MO Center= -2.0D+01,  2.7D+00, -3.3D+01, r^2= 2.2D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
  1094      2.671212  112 C  s             1109     -2.452519  113 C  s        
  1154      2.181481  116 C  s             1125     -1.964234  114 C  px       
  1139     -1.946639  115 C  s             1080     -1.801865  111 C  px       
  1079     -1.479448  111 C  s             1026      1.369586  104 C  s        
  1096     -1.341475  112 C  py            1111      1.334780  113 C  py       
 
 Vector  571  Occ=0.000000D+00  E= 5.024462D-01
              MO Center= -1.3D+01,  8.1D-01, -2.2D+01, r^2= 5.7D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   496      1.002074   49 C  s              239      0.952825   20 C  s        
   511     -0.897789   50 C  s              224     -0.781950   19 C  s        
   566      0.724785   58 C  s              210      0.701584   18 C  px       
   406      0.687339   43 C  s              466      0.673685   47 C  s        
   451     -0.653103   46 C  s              240     -0.649541   20 C  px       
 

 center of mass
 --------------
 x = -32.04941694 y =   3.00289713 z = -55.15500217

 moments of inertia (a.u.)
 ------------------
      409637.729863761459        4496.439770997054     -117659.280055644369
        4496.439770997054      478666.344867139996       20632.363181603912
     -117659.280055644369       20632.363181603912      130531.627728521460
 
     Multipole analysis of the density
     ---------------------------------
 
     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0     -0.000000   -349.000000   -349.000000    698.000000
 
     1   1 0 0      0.796987  11169.855507  11169.855507 -22338.914026
     1   0 1 0     -2.130358  -1030.187880  -1030.187880   2058.245403
     1   0 0 1      2.091688  19219.106474  19219.106474 -38436.121259
 
     2   2 0 0   -502.196848-383844.799412-383844.799412 767187.401977
     2   1 1 0     48.380135  34230.742043  34230.742043 -68413.103951
     2   1 0 1    -92.703444-646139.210599-646139.2105991292185.717754
     2   0 2 0   -424.791385 -11600.374675 -11600.374675  22775.957965
     2   0 1 1     47.980154  62446.054337  62446.054337-124844.128521
     2   0 0 2   -711.514367****************************2315849.162083
 

 Task  times  cpu:      131.1s     wall:      132.5s
 
 
                                NWChem Input Module
                                -------------------
 
 
 
 
                     NWChem Electrostatic Potential Fit Module
                     -----------------------------------------
 
 
 Atom parameters

 Number of atoms is                                  164
 Number of basis functions is                       1588


 Grid parameters

 Maximum number of grid points is                  62867
 Number of grid points is                          62866
 Grid range                                     0.500000 nm
 Grid spacing                                   0.050000 nm
 Probe radius                                   0.010000 nm
 Atom radius factor                             1.000000

 Atomic radii

    1    0.130000
    6    0.160000
    8    0.150000
   16    0.185000
 FASTESP  F


    Atom              Coordinates                           Charge

                                                  ESP   
                                                        
 
    1 O    -0.880880    0.349361   -1.208015   -0.562647
    2 C    -0.940638    0.273080   -1.303864    0.415932
    3 C    -0.875534    0.164703   -1.361319   -0.352671
    4 C    -0.940475    0.088898   -1.459432   -0.071031
    5 C    -1.070986    0.120474   -1.501405   -0.070568
    6 C    -1.134122    0.231049   -1.440633   -0.110106
    7 C    -1.069347    0.306814   -1.342804   -0.247568
    8 H    -0.774832    0.137350   -1.331433    0.146043
    9 H    -0.886263    0.004758   -1.501672    0.109692
   10 C    -1.146901    0.038540   -1.608672    0.332828
   11 H    -1.234960    0.259746   -1.469979    0.096462
   12 H    -1.119445    0.391858   -1.297475    0.158917
   13 C    -1.197162    0.128259   -1.724586   -0.017704
   14 C    -1.060327   -0.071520   -1.675295   -0.215351
   15 C    -1.260975   -0.035295   -1.533721   -0.156383
   16 C    -1.326134    0.115718   -1.779311   -0.112566
   17 C    -1.366692    0.194560   -1.887474   -0.262466
   18 C    -1.278407    0.286121   -1.943857    0.404663
   19 C    -1.151357    0.303389   -1.889643   -0.246376
   20 C    -1.110623    0.223695   -1.782316   -0.101990
   21 H    -1.397698    0.044112   -1.739899    0.110458
   22 H    -1.466783    0.183465   -1.928262    0.142908
   23 O    -1.323305    0.362004   -2.049094   -0.391009
   24 H    -1.083446    0.377544   -1.930776    0.137931
   25 H    -1.009902    0.237342   -1.743231    0.100928
   26 H    -1.117178   -0.125726   -1.751937    0.044248
   27 H    -0.971659   -0.029902   -1.724634    0.036818
   28 H    -1.026173   -0.145931   -1.602358    0.048716
   29 H    -1.221894   -0.092069   -1.448323    0.034109
   30 H    -1.336502    0.034046   -1.494850    0.029102
   31 H    -1.312547   -0.107177   -1.598479    0.028680
   32 C    -1.257099    0.352201   -2.169724    0.390435
   33 C    -1.177568    0.243876   -2.208628   -0.226858
   34 C    -1.116281    0.243388   -2.334134   -0.071732
   35 C    -1.137739    0.350056   -2.421992   -0.119750
   36 C    -1.217949    0.458079   -2.384674   -0.108453
   37 C    -1.277858    0.458417   -2.258459   -0.216956
   38 H    -1.161796    0.159032   -2.142529    0.114441
   39 H    -1.052169    0.160068   -2.361868    0.126704
   40 S    -1.059075    0.347665   -2.581613    1.006188
   41 H    -1.234193    0.542012   -2.451963    0.149741
   42 H    -1.340685    0.542082   -2.228702    0.145219
   43 C    -1.146595    0.226093   -2.677914   -0.176641
   44 O    -1.082027    0.476661   -2.644169   -0.528732
   45 O    -0.923920    0.298602   -2.561711   -0.531688
   46 C    -1.252361    0.265946   -2.760396   -0.034264
   47 C    -1.321319    0.169865   -2.834435   -0.241320
   48 C    -1.284954    0.035474   -2.824192    0.449859
   49 C    -1.176210   -0.003621   -2.745699   -0.246962
   50 C    -1.106411    0.092110   -2.672176   -0.053070
   51 H    -1.281388    0.370535   -2.767724    0.126267
   52 H    -1.403860    0.199105   -2.898809    0.146269
   53 O    -1.355325   -0.057075   -2.897361   -0.415615
   54 H    -1.146411   -0.108072   -2.741718    0.134573
   55 H    -1.021568    0.061607   -2.611333    0.139327
   56 H    -0.791937    0.314122   -1.191449    0.401061
   57 C    -1.433302   -0.146491   -2.826983    0.425086
   58 C    -1.490319   -0.120179   -2.702562   -0.279958
   59 C    -1.571103   -0.216148   -2.641101   -0.057277
   60 C    -1.599243   -0.339670   -2.703109   -0.127366
   61 C    -1.541047   -0.364001   -2.828560   -0.081843
   62 C    -1.459476   -0.268089   -2.889951   -0.284867
   63 H    -1.474607   -0.025425   -2.651937    0.104305
   64 H    -1.614169   -0.192434   -2.543939    0.100001
   65 C    -1.691845   -0.441134   -2.631520    0.375635
   66 H    -1.557896   -0.457223   -2.881759    0.110857
   67 H    -1.416304   -0.288754   -2.987573    0.149279
   68 C    -1.823121   -0.371492   -2.587453   -0.027540
   69 C    -1.732040   -0.562206   -2.719802   -0.178954
   70 C    -1.609822   -0.499948   -2.513776   -0.160230
   71 C    -1.905451   -0.311116   -2.684903   -0.150536
   72 C    -2.021399   -0.241812   -2.649446   -0.198545
   73 C    -2.056188   -0.229483   -2.515140    0.324803
   74 C    -1.979091   -0.291771   -2.417370   -0.192612
   75 C    -1.863298   -0.361773   -2.453092   -0.153207
   76 H    -1.878411   -0.316018   -2.790247    0.128901
   77 H    -2.082829   -0.197187   -2.727099    0.107447
   78 O    -2.168572   -0.161939   -2.473341   -0.372609
   79 H    -2.007963   -0.284610   -2.312837    0.128394
   80 H    -1.805248   -0.406877   -2.373085    0.125752
   81 H    -1.780986   -0.531685   -2.813010    0.027774
   82 H    -1.644961   -0.623000   -2.747153    0.037439
   83 H    -1.801841   -0.628159   -2.666709    0.039106
   84 H    -1.666495   -0.576610   -2.459579    0.025461
   85 H    -1.517576   -0.547277   -2.549754    0.037655
   86 H    -1.579991   -0.423313   -2.441259    0.021819
   87 C    -2.190118   -0.036640   -2.526447    0.419629
   88 C    -2.320845   -0.006184   -2.565202   -0.213908
   89 C    -2.350510    0.119419   -2.618416   -0.082966
   90 C    -2.248587    0.214203   -2.631442   -0.122495
   91 C    -2.118471    0.185986   -2.588316   -0.019254
   92 C    -2.089431    0.060072   -2.535523   -0.279380
   93 H    -2.399359   -0.080537   -2.554022    0.139987
   94 H    -2.452541    0.142573   -2.648278    0.128521
   95 S    -2.286351    0.374434   -2.699605    0.963409
   96 H    -2.039707    0.260746   -2.595025    0.126251
   97 H    -1.988573    0.038343   -2.501184    0.137491
   98 C    -2.289073    0.357898   -2.876659   -0.121040
   99 O    -2.421167    0.406755   -2.656431   -0.521354
  100 O    -2.175455    0.462778   -2.668845   -0.526476
  101 C    -2.393254    0.415252   -2.950449   -0.046067
  102 C    -2.392602    0.404880   -3.089873   -0.267060
  103 C    -2.288429    0.338377   -3.154774    0.420817
  104 C    -2.186917    0.277424   -3.079583   -0.257861
  105 C    -2.186335    0.288277   -2.940518   -0.079658
  106 H    -2.473596    0.469224   -2.900846    0.134091
  107 H    -2.472421    0.450546   -3.148006    0.157101
  108 O    -2.293467    0.335069   -3.292971   -0.410673
  109 H    -2.106591    0.222625   -3.128063    0.139701
  110 H    -2.104420    0.243848   -2.884545    0.110736
  111 C    -2.171949    0.332078   -3.357358    0.402228
  112 C    -2.084261    0.440156   -3.349786   -0.229416
  113 C    -1.955680    0.429057   -3.403352   -0.138660
  114 C    -1.913450    0.310719   -3.466550   -0.075427
  115 C    -2.007706    0.206371   -3.480133   -0.120006
  116 C    -2.136427    0.217271   -3.427070   -0.231694
  117 H    -2.113718    0.530952   -3.297889    0.133157
  118 H    -1.888653    0.513569   -3.390281    0.124528
  119 C    -1.766652    0.287903   -3.510013    0.422719
  120 H    -1.980087    0.113238   -3.529222    0.102024
  121 H    -2.206111    0.134345   -3.435204    0.140985
  122 C    -1.758311    0.224733   -3.651015   -0.051610
  123 C    -1.681494    0.417869   -3.512222   -0.231562
  124 C    -1.703362    0.199240   -3.399178   -0.180359
  125 C    -1.712268    0.093697   -3.672818   -0.106882
  126 C    -1.705265    0.040000   -3.801743   -0.262353
  127 C    -1.744402    0.115633   -3.911905    0.386652
  128 C    -1.788864    0.246377   -3.893088   -0.198590
  129 C    -1.797814    0.299309   -3.763882   -0.164981
  130 H    -1.680552    0.030138   -3.590622    0.112750
  131 H    -1.668655   -0.061374   -3.815965    0.144101
  132 O    -1.728870    0.055274   -4.034642   -0.389810
  133 H    -1.816482    0.308986   -3.977428    0.092438
  134 H    -1.835628    0.400721   -3.752347    0.127876
  135 H    -1.725685    0.495887   -3.575232    0.042918
  136 H    -1.669687    0.460467   -3.411845    0.048197
  137 H    -1.580526    0.398160   -3.550385    0.049938
  138 H    -1.754794    0.103003   -3.388208    0.027726
  139 H    -1.597667    0.178509   -3.419732    0.030366
  140 H    -1.708391    0.248637   -3.301287    0.039830
  141 C    -1.813724    0.090966   -4.136641    0.427385
  142 C    -1.952842    0.089578   -4.122630   -0.207359
  143 C    -2.033689    0.124591   -4.230817   -0.105087
  144 C    -1.974257    0.158943   -4.352740   -0.121804
  145 C    -1.835411    0.155278   -4.368616   -0.085169
  146 C    -1.755175    0.120848   -4.259858   -0.226386
  147 H    -1.998418    0.061335   -4.028061    0.122803
  148 H    -2.141879    0.124075   -4.219549    0.139887
  149 S    -2.077896    0.205330   -4.489726    0.980151
  150 H    -1.789130    0.178573   -4.464257    0.148998
  151 H    -1.647054    0.117418   -4.270771    0.137675
  152 C    -2.126489    0.373493   -4.458600   -0.079383
  153 O    -2.196727    0.122206   -4.482786   -0.521195
  154 O    -1.995701    0.206353   -4.609397   -0.526182
  155 C    -2.256031    0.401760   -4.414509   -0.085212
  156 C    -2.292412    0.534115   -4.389795   -0.089915
  157 C    -2.200125    0.636978   -4.409792   -0.095227
  158 C    -2.071281    0.608183   -4.455185   -0.080164
  159 C    -2.034019    0.476164   -4.480194   -0.090277
  160 H    -2.328782    0.322310   -4.399475    0.121815
  161 H    -2.392938    0.557356   -4.355409    0.108967
  162 H    -2.229037    0.740090   -4.390728    0.109297
  163 H    -2.000256    0.688882   -4.471623    0.107980
  164 H    -1.933917    0.454448   -4.516761    0.109566
                                            ------------
                                                0.000000

 Dipole moment                                  3.099697

 Quadrupole moment Qxx                         -9.477067
                   Qyy                        114.171203
                   Qzz                       -104.694135

 RMS deviation kJ/mol                           0.018974

 ABS deviation %                               36.999324

 Task  times  cpu:        7.4s     wall:        7.3s
 
 
                                NWChem Input Module
                                -------------------
 
 
 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:  212      212     5.25e+04 6697     3.99e+04    0        0     2138     
number of processes/call 1.47e+00 5.87e+00 1.18e+00 0.00e+00 0.00e+00
bytes total:             6.67e+08 5.54e+07 3.80e+08 0.00e+00 0.00e+00 1.71e+04
bytes remote:            6.40e+08 4.73e+07 3.69e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 7181888 bytes
 
MA_summarize_allocated_blocks: starting scan ...
heap block 'gridpts', handle 113, address 0x10d012a8:
	type of elements:		double precision
	number of elements:		6291456
	address of client space:	0x10d01300
	index for client space:		14196425
	total number of bytes:		50331744
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
MA usage statistics:

	allocation statistics:
					      heap	     stack
					      ----	     -----
	current number of blocks	         1	         0
	maximum number of blocks	        24	        51
	current total bytes		  50331744	         0
	maximum total bytes		  55191512	  90249784
	maximum total K-bytes		     55192	     90250
	maximum total M-bytes		        56	        91
 
 
                                     CITATION
                                     --------
                Please cite the following reference when publishing
                           results obtained with NWChem:
 
                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
                        E. Apra, T.L. Windus, W.A. de Jong
                 "NWChem: a comprehensive and scalable open-source
                  solution for large scale molecular simulations"
                      Comput. Phys. Commun. 181, 1477 (2010)
                           doi:10.1016/j.cpc.2010.04.018
 
                                      AUTHORS
                                      -------
          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
       A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
     J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
       J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
        V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
        K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                               A. T. Wong, Z. Zhang.

 Total times  cpu:      152.1s     wall:      181.6s

Clicked A Few Times
Threads 1
Posts 5
Dear Edo,

I performed other test with multi-node: using smaller basis set like "STO-3G" the simulation works well. So I have the problem of convergence with basis like "3-21G" and "6-21G". The last lines of failed file with "3-21G" basis set is:

Sum of atomic energies:       -5147.33841763

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

Total energy =   -5213.610487
1-e energy = -37986.512024
2-e energy = 17244.176932
HOMO = -0.216512
LUMO = -0.000530

  Time after variat. SCF:      3.3
Time prior to 1st pass: 3.3

Grid_pts file          = /home/scurcio/qm/scratch/pchg_trimpolys4.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 22 Max. recs in file = 724515


          Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 52.08 52079270
Stack Space remaining (MW): 209.68 209681940

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5194.3809745080 -2.07D+04 1.02D-02 1.51D+01 8.3
Grid integrated density: 697.963805085016
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -5192.8016658207 1.58D+00 7.82D-03 3.67D+01 11.8
d= 0,ls=0.0,diis 3 -5195.9768260911 -3.18D+00 1.98D-03 2.56D+00 15.3
d= 0,ls=0.0,diis 4 -5196.0705479676 -9.37D-02 6.58D-04 4.55D+01 18.9
Grid integrated density: 697.902453748110
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -5196.2091211250 -1.39D-01 1.58D-03 1.93D+00 22.5
Grid integrated density: 698.094115279202
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.0,diis 6 -5196.1975884712 1.15D-02 4.86D-04 2.82D+00 26.2
Grid integrated density: 698.060055915806
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 7 -5196.9455619171 -7.48D-01 9.56D-01 2.70D+00 30.4
Grid integrated density: 697.737378976708
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -5180.3732815537 1.66D+01 4.01D-03 3.98D+02 34.7
Grid integrated density: 698.096253293439
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 9 -5189.4513426715 -9.08D+00 2.62D-02 1.53D+01 39.1
Grid integrated density: 698.094930278056
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -5189.7054014152 -2.54D-01 1.41D-02 1.26D+01 43.5
Grid integrated density: 698.096654143284
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -5189.8576865089 -1.52D-01 5.78D-03 1.40D+01 47.9
Grid integrated density: 698.096819014496
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 12 -5188.3697665185 1.49D+00 3.45D-03 1.30D+02 52.3
Grid integrated density: 698.098839382276
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 13 -5189.9670975920 -1.60D+00 5.56D-03 1.15D+01 56.7
Grid integrated density: 698.102538419683
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 14 -5190.0183604948 -5.13D-02 4.91D-03 2.09D+01 61.0
Grid integrated density: 699.006423124986
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 15 -5190.3228924905 -3.05D-01 3.40D-03 2.13D+01 65.4
Grid integrated density: 699.190366772422
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 16 -5190.2584031011 6.45D-02 3.82D-03 2.49D+01 69.8
Grid integrated density: 699.542734582161
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 17 -5190.4542668037 -1.96D-01 9.02D-01 3.38D+01 74.2
Grid integrated density: 699.616187835381
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 18 -5190.6666816133 -2.12D-01 4.91D-02 5.27D+01 78.4
Grid integrated density: 699.616160370945
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 19 -5190.5791592747 8.75D-02 2.52D-01 3.38D+01 82.6
Grid integrated density: 699.913115064677
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 20 -5189.9222516731 6.57D-01 2.48D-01 3.03D+01 87.0
Grid integrated density: 699.723383300222
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 21 -5195.5813104960 -5.66D+00 1.03D-03 2.53D+02 91.2
Grid integrated density: 699.719847055826
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 22 -5195.6850463616 -1.04D-01 1.19D-03 2.35D+01 95.5
Grid integrated density: 699.892697952920
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 23 -5195.7091109710 -2.41D-02 1.41D-03 2.61D+01 99.8
Grid integrated density: 699.664747743226
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 24 -5195.8205788890 -1.11D-01 1.87D-03 2.59D+02 104.0
Grid integrated density: 699.261451764768
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 25 -5195.9235077658 -1.03D-01 1.60D-03 2.21D+01 108.1
Grid integrated density: 698.860050943994
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 26 -5197.4867935620 -1.56D+00 1.54D-03 4.03D+01 112.3
Grid integrated density: 699.480984928227
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 27 -5196.6664192175 8.20D-01 1.20D-03 2.37D+01 116.5
Grid integrated density: 699.452005892735
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 28 -5196.6010954467 6.53D-02 3.44D-03 2.71D+01 120.6
Grid integrated density: 701.756175298119
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 29 -5197.3853244593 -7.84D-01 2.11D-03 9.06D+01 124.8
Grid integrated density: 701.974223685478
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 30 -5197.5357528812 -1.50D-01 1.48D-03 9.32D+01 129.0
Grid integrated density: 702.324354223397


And so on until:


d= 0,ls=0.5,diis 237 506422.0039381514 4.15D+03 4.32D-02 6.71D+10 1056.1
Grid integrated density:    2455.587129748291
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 238 506476.0352632070 5.40D+01 3.29D+00 1.09D+11 1060.9
Grid integrated density: 610.055434964373
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 239 2160.6803727095 -5.04D+05 7.37D+00 4.64D+04 1065.8
Grid integrated density: 9089.679786568908
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 240****************** 2.04D+07 7.37D+00 5.26D+13 1070.7
Grid integrated density: 612.062349773094
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 241 5622.9195655563 -2.04D+07 7.58D+00 7.98D+06 1075.6
Grid integrated density: 9125.342394840913
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 242****************** 2.07D+07 1.24D+01 5.28D+13 1080.5
Grid integrated density: 16433.830629177210
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 243****************** 2.90D+07 1.01D+01 3.63D+15 1085.3
Grid integrated density: 608.415826775176
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 244 2490.5505849353 -4.97D+07 2.48D+01 1.30D+05 1090.3
Grid integrated density: 37936.491007663208
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 245****************** 2.64D+08 2.48D+01 8.47D+16 1095.2
Grid integrated density: 621.708510708560
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 246 4685.0993376900 -2.64D+08 2.57D+01 4.81D+05 1100.2
Grid integrated density: 44204.998161863696
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 247****************** 2.94D+08 7.96D+02 8.49D+16 1105.1
Grid integrated density: 897210.584918572102
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,lGrid integrated density: 6135367.282668536529
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 249****************** 5.35D+12 2.57D+03 1.15D+25 1115.0
Grid integrated density: 1119.130801609331
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 250 29202.1045551110 -5.83D+12 2.42D+03 5.03D+08 1120.0
Grid integrated density: 4013960.218717179261
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 251****************** 4.88D+12 2.53D+03 1.74D+25 1124.8
Grid integrated density: 500408.608774580178
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 252****************** -4.78D+12 7.19D+02 6.83D+21 1129.6
Grid integrated density: 60845.565636198320
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 253****************** -1.06D+11 4.54D+01 3.33D+17 1134.4
Grid integrated density: 564.237351663154
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 254 3517.9919113616 -7.24D+08 8.90D+04 1.01D+05 1139.3
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 255****************** 2.08D+15 1.41D+08 4.01D+32 1144.7
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 256****************** 5.52D+21 1.11D+17 7.94D+42 1149.8
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 257****************** 9.89D+39 3.60D+24 4.48D+79 1154.9
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 258****************** 5.43D+54 3.62D+24 1.64+109 1160.0
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.5,diis 259****************** -5.43D+54 4.04D+56 5.12D+99 1166.3
Grid integrated density: ********************
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
PeIGS error from ystebz 4 ...trying ysterf
Error in pstein5. me = 16 argument 10 has an illegal value.
Error in pstein5. me = 24 argument 10 has an illegal value.
Error in pstein5. me = 8 argument 10 has an illegal value.
Error in pstein5. me = 32 argument 10 has an illegal value.
Error in pstein5. me = 0 argument 10 has an illegal value.
Error in pstein5. me = 17 argument 10 has an illegal value.
Error in pstein5. me = 25 argument 10 has an illegal value.
ME = 25 Exiting via
s=0.5,diis 248****************** 4.79D+11 2.69D+03 4.63D+23 1109.9
Error in pstein5. me = 9 argument 10 has an illegal value.
 ME =                     32  Exiting via
Error in pstein5. me = 1 argument 10 has an illegal value.
Error in pstein5. me = 18 argument 10 has an illegal value.
Error in pstein5. me = 26 argument 10 has an illegal value.
ME = 26 Exiting via
26:26: peigs error: mxpend:: -1
Error in pstein5. me = 10 argument 10 has an illegal value.
32:32: peigs error: mxpend:: -1
(rank:32 hostname:n5 pid:29791):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 2 argument 10 has an illegal value.
Error in pstein5. me = 19 argument 10 has an illegal value.
ME = 19 Exiting via
Error in pstein5. me = 27 argument 10 has an illegal value.
ME = 27 Exiting via
27:27: peigs error: mxpend:: -1
(rank:27 hostname:n4 pid:29332):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 11 argument 10 has an illegal value.
ME = 11 Exiting via
Last System Error Message from Task 32:: Invalid argument
Error in pstein5. me = 3 argument 10 has an illegal value.
Error in pstein5. me = 20 argument 10 has an illegal value.
ME = 20 Exiting via
20:20: peigs error: mxpend:: -1
(rank:20 hostname:n3 pid:31825):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 28 argument 10 has an illegal value.
ME = 28 Exiting via
28:28: peigs error: mxpend:: -1
(rank:28 hostname:n4 pid:29333):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 12 argument 10 has an illegal value.
ME = 12 Exiting via
ME = 0 Exiting via
ME = 1 Exiting via
1:1: peigs error: mxpend:: -1
(rank:1 hostname:n1 pid:32893):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 21 argument 10 has an illegal value.
ME = 21 Exiting via
21:21: peigs error: mxpend:: -1
(rank:21 hostname:n3 pid:31826):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 29 argument 10 has an illegal value.
ME = 29 Exiting via
29:29: peigs error: mxpend:: -1
(rank:29 hostname:n4 pid:29334):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 13 argument 10 has an illegal value.
ME = 13 Exiting via
13:13: peigs error: mxpend:: -1
 ME =                      2  Exiting via
2:2: peigs error: mxpend:: -1
(rank:2 hostname:n1 pid:32894):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 22 argument 10 has an illegal value.
ME = 22 Exiting via
22:22: peigs error: mxpend:: -1
22:22: peigs error: mxpend:: -1
(rank:22 hostname:n3 pid:31827):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 30 argument 10 has an illegal value.
ME = 30 Exiting via
30:30: peigs error: mxpend:: -1
(rank:30 hostname:n4 pid:29335):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 14 argument 10 has an illegal value.
ME = 14 Exiting via
14:14: peigs error: mxpend:: -1
(rank:14 hostname:n2 pid:32305):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 ME =                      3  Exiting via
3:3: peigs error: mxpend:: -1
(rank:3 hostname:n1 pid:32895):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 23 argument 10 has an illegal value.
ME = 23 Exiting via
23:23: peigs error: mxpend:: -1
(rank:23 hostname:n3 pid:31828):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 31 argument 10 has an illegal value.
ME = 31 Exiting via
31:31: peigs error: mxpend:: -1
(rank:31 hostname:n4 pid:29336):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 15 argument 10 has an illegal value.
ME = 15 Exiting via
15:15: peigs error: mxpend:: -1
(rank:15 hostname:n2 pid:32306):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 4 argument 10 has an illegal value.
ME = 4 Exiting via
ME = 16 Exiting via
16:16: peigs error: mxpend:: -1
(rank:16 hostname:n3 pid:31821):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 ME =                     24  Exiting via
24:24: peigs error: mxpend:: -1
(rank:24 hostname:n4 pid:29329):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 ME =                      8  Exiting via
8:8: peigs error: mxpend:: -1
(rank:8 hostname:n2 pid:32299):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 5 argument 10 has an illegal value.
ME = 5 Exiting via
ME = 17 Exiting via
17:17: peigs error: mxpend:: -1
(rank:17 hostname:n3 pid:31822):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
25:25: peigs error: mxpend:: -1
(rank:25 hostname:n4 pid:29330):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 ME =                      9  Exiting via
9:9: peigs error: mxpend:: -1
(rank:9 hostname:n2 pid:32300):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Error in pstein5. me = 6 argument 10 has an illegal value.
ME = 6 Exiting via
ME = 18 Exiting via
18:18: peigs error: mxpend:: -1
(rank:18 hostname:n3 pid:31823):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
(rank:26 hostname:n4 pid:29331):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 ME =                     10  Exiting via
ME = 7 Exiting via
7:7: peigs error: mxpend:: -1
19:19: peigs error: mxpend:: -1
(rank:19 hostname:n3 pid:31824):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 24:: Invalid argument
11:11: peigs error: mxpend:: -1
(rank:11 hostname:n2 pid:32302):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0:0: peigs error: mxpend:: -1
(rank:0 hostname:n1 pid:32892):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 16:: Invalid argument
Last System Error Message from Task 25:: Invalid argument
12:12: peigs error: mxpend:: -1
(rank:12 hostname:n2 pid:32303):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
4:4: peigs error: mxpend:: -1
(rank:4 hostname:n1 pid:32896):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 17:: Invalid argument
Last System Error Message from Task 26:: Invalid argument
(rank:13 hostname:n2 pid:32304):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
5:5: peigs error: mxpend:: -1
(rank:5 hostname:n1 pid:32897):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 18:: Invalid argument
Last System Error Message from Task 27:: Invalid argument
Last System Error Message from Task 8:: Invalid argument
6:6: peigs error: mxpend:: -1
(rank:6 hostname:n1 pid:32898):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 19:: Invalid argument
Last System Error Message from Task 28:: Invalid argument
Last System Error Message from Task 10:: Invalid argument
(rank:7 hostname:n1 pid:32899):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 20:: Invalid argument
Last System Error Message from Task 29:: Invalid argument
Last System Error Message from Task 11:: Invalid argument
Last System Error Message from Task 0:: Invalid argument
Last System Error Message from Task 21:: Invalid argument
Last System Error Message from Task 30:: Invalid argument
Last System Error Message from Task 9:: Invalid argument
Last System Error Message from Task 1:: Invalid argument
Last System Error Message from Task 22:: Invalid argument
Last System Error Message from Task 31:: Invalid argument
Last System Error Message from Task 12:: Invalid argument
Last System Error Message from Task 2:: Invalid argument
Last System Error Message from Task 23:: Invalid argument
Last System Error Message from Task 13:: Invalid argument
Last System Error Message from Task 3:: Invalid argument
Last System Error Message from Task 14:: Invalid argument
Last System Error Message from Task 4:: Invalid argument
Last System Error Message from Task 15:: Invalid argument
Last System Error Message from Task 5:: Invalid argument
Last System Error Message from Task 6:: Invalid argument
Last System Error Message from Task 7:: Invalid argument
application called MPI_Abort(comm=0x84000004, -1) - process 10



There are some compilation variables that allow calculation with bigger basis set? I can ask to cluster administrator to check these variables?

Thank you,
Frank

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Posts 5
In relation to the previous message the compilation variable list that system administrator had used to compile nwchem is:

export NWCHEM_TOP=~/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export USE_MPI=y
export USE_MPIF=y
export USE_MPIf4=y
export MPI_LIB=~/intel/compilers_and_libraries_2017.4.196/linux/mpi/lib64
export MPI_INCLUDE=~/intel/compilers_and_libraries_2017.4.196/linux/mpi/include64
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export TCGRSH=/usr/bin/ssh
export USE_64TO32=y
export PATH=~/intel/compilers_and_libraries/linux/bin/intel64:~/intel/compilers_and_libraries_2017.4.196/linu/mpi/bin64:$PATH
export CC=icc
export FC=ifort
export USE_INTERNALBLAS=y

and then to compile:

make realclean
make all
make
make link

Thank you very much,
Frank


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