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suppmat298. 21KB Jun 05 2011 09:30:55 PM

Ground and excited state CASPT 2 geometry
optimisations of small organic molecules
Christopher S. Page∗ and Massimo Olivucci†
Dipartimento di Chimica, Università di Siena,
via Aldo Moro, I-53100 Siena, Italy
and
Centro per lo Studio dei Sistemi Complessi,
via Tommaso Pendola 37, I-53100 Siena, Italy

22nd May, 2002

Supporting Information
CASSCF

and CASPT 2 Geometries in Cartesian Coordinates (a.u)

acetone s0
casscf
O1
C2
C3

H4
H5

.000000
.000000
.000000
.000000
1.652656

.000000
.000000
2.440833
4.035849
2.543224

2.463395
.183303
-1.307510
-.029576
-2.520666


caspt2
O1
C2
C3
H4
H5

.000000
.000000
.000000
.000000
1.664673

.000000
.000000
2.429733
4.036178
2.518402


2.494606
.178674
-1.321587
-.032478
-2.545462

acetone s1
casscf
O1
C2
C3
H4
H5

.000000
.000000
.000000
.000000
1.656991


.000000
.000000
2.523299
4.022385
2.776774

2.566670
-.027355
-1.289199
.107010
-2.480663

∗ Present address: Biomolecular Modelling Laboratory, Imperial Cancer Research Fund, 44 Lincoln’s Inn
Fields, London GB-WC2A 3PX.
† Corresponding author. E-mail: [email protected]

1

caspt2
O1

C2
C3
H4
H5

.000000
.000000
.000000
.000000
1.670296

.000000
.000000
2.508449
4.028154
2.750041

2.568343
-.016225
-1.292648

.103694
-2.498242

acrolein s0
casscf
C1
C2
C3
O4
H5
H6
H7
H8

-.150417
.109098
2.373995
-2.168230
1.601406
4.103243

2.555810
-1.623863

-1.337727
1.440515
2.579665
-2.402359
-2.424983
1.508171
4.601175
2.503300

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000


caspt2
C1
C2
C3
O4
H5
H6
H7
H8

-.142532
.098278
2.378904
-2.174371
1.658649
4.109821
2.589379
-1.647283


-1.314221
1.451518
2.572886
-2.425969
-2.374452
1.473847
4.607437
2.525369

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

acrolein s1
casscf

C1
C2
C3
O4
H5
H6
H7
H8

-.064053
.147704
2.457430
-2.326319
1.497905
4.228378
2.514107
-1.576254

-1.245062
1.343071

2.636011
-2.440957
-2.542097
1.643744
4.660954
2.423630

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
C3
O4
H5
H6
H7
H8

-.082733
.137919
2.449635
-2.300506
1.523350
4.225607
2.535206
-1.597955

-1.230798
1.374134
2.632746
-2.475500
-2.522654
1.614122
4.673595
2.468577

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

2

acrolein ci
casscf
C1
C2
C3
O4
H5
H6
H7
H8

-1.073559
.971617
3.558307
-3.666840
-1.276950
4.599907
4.456861
.816710

-.528982
.830372
-.253492
.088893
-2.563782
-.449332
-.846330
2.860914

.028856
-.012466
-.004646
-.010633
.104406
1.724630
-1.723042
-.091390

caspt2
C1
C2
C3
O4
H5
H6
H7
H8

-.960846
1.150862
3.722307
-3.511016
-1.311680
4.771175
4.684110
.995391

-.471366
.818449
-.250491
-.015125
-2.543925
-.463248
-.776549
2.873674

.031390
-.022240
-.010432
.000963
.124384
1.751500
-1.753628
-.122267

cis butadiene s0
casscf
C1
2.920411
C2
1.394798
H1
4.939747
H2
2.211726
H3
2.259550

-.983810
1.048184
-.769932
-2.887642
2.891089

.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
H1
H2
H3

2.911674
1.387211
4.950157
2.189050
2.266313

-.989760
1.055495
-.788021
-2.908502
2.913827

.000000
.000000
.000000
.000000
.000000

cis butadiene 1bu
casscf
C1
2.710420
C2
1.313850
H1
4.736579
H2
1.847878
H3
2.308606

-1.088247
1.172021
-1.029641
-2.909875
2.942034

.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
H1

-1.095930
1.181580
-1.053715

.000000
.000000
.000000

2.743297
1.321818
4.795663
3

H2
H3

1.844147
2.320177

-2.940346
2.974242

.000000
.000000

cis butadiene 2a1
casscf
C1
2.962431
C2
1.335996
H1
4.977815
H2
2.169286
H3
2.287954

-1.119701
1.197329
-.933238
-2.979802
2.988739

.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
H1
H2
H3

2.923740
1.318037
4.960577
2.101278
2.295478

-1.131525
1.211900
-.972141
-2.999348
3.014474

.000000
.000000
.000000
.000000
.000000

cis butadiene s0s1
casscf
C1
-1.700983
C2
.729916
C3
-1.869982
C4
2.738694
H5
-3.125859
H6
1.170439
H7
-1.385579
H8
-2.755521
H9
2.662252
H10
4.048399

-1.058931
-1.345880
1.497486
.510912
-2.434201
-2.848985
3.164880
1.803467
1.681031
1.012282

-.722537
.285382
.296338
-.207229
-.271580
1.600825
-.744930
2.103781
-1.858905
1.259085

caspt2
C1
C2
C3
C4
H5
H6
H7
H8
H9
H10

-1.678733
.803942
-1.839200
2.621099
-3.055278
1.295024
-1.378719
-2.624571
2.578775
4.290809

-1.078648
-1.303549
1.505604
.673423
-2.466982
-2.859016
3.131566
1.944447
1.976227
.692851

-.680923
.262657
.208882
.021794
-.061931
1.532883
-.946013
2.059514
-1.550053
1.199199

cis butadiene c2 ci
casscf
C1
2.355724
C2
1.340350
C3
-2.353353
C4
-1.337825
H5
4.387100

-.985371
1.178867
-.989961
1.177652
-1.161278

-.098564
.070473
.094975
-.055198
-.029632

4

H6
H7
H8
H9
H10

1.332755
2.405003
-1.347671
-4.381937
-2.400148

-2.653056
2.888844
-2.653116
-1.168323
2.887170

-.602794
.352864
.642157
-.024203
-.350077

caspt2
C1
C2
C3
C4
H5
H6
H7
H8
H9
H10

2.749239
1.314074
-2.748185
-1.313535
4.790219
1.796327
2.332687
-1.815479
-4.788218
-2.334507

-1.125977
1.218031
-1.134422
1.210551
-1.125135
-2.851012
2.978170
-2.845569
-1.129398
2.970432

-.113769
.045480
.095534
-.029867
-.040829
-.667903
.293092
.725168
-.001106
-.277206

cis butadiene c2v ci
casscf
C1
-.010285
C2
-.010285
C3
-.010285
C4
-.010285
H5
-.811020
H6
.581624
H7
.352820
H8
.352820
H9
.581624
H10
-.811020

-1.002976
1.178031
1.178031
-1.002976
-2.688640
-1.245805
2.884115
2.884115
-1.245805
-2.688640

2.309331
1.341708
-1.341708
-2.309331
1.551348
4.254834
2.415038
-2.415038
-4.254834
-1.551348

caspt2
C1
C2
C3
C4
H5
H6
H7
H8
H9
H10

.094084
-.099647
-.096138
.096358
-.888463
.908628
.003764
.009742
.898866
-.868932

-1.131462
1.218978
1.220456
-1.127363
-2.796180
-1.262553
2.980478
2.983000
-1.260915
-2.794301

2.560416
1.320258
-1.321829
-2.559952
1.883911
4.437484
2.378311
-2.377381
-4.441267
-1.867874

trans butadiene s0
casscf
C1
1.146630
C2
1.146630
H3
-.584605
H4
2.875995

3.316335
.776124
4.383971
4.380756

.000000
.000000
.000000
.000000

5

H5

2.922720

-.221382

.000000

caspt2
C1
C2
H3
H4
H5

1.141878
1.143774
-.611323
2.881873
2.931814

3.306903
.760832
4.371726
4.385713
-.257111

.000000
.000000
.000000
.000000
.000000

trans butadiene 1bu
casscf
C1
1.140667
C2
1.085140
H3
-.570481
H4
2.903610
H5
2.877713

3.417979
.751743
4.506030
4.411746
-.214093

.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
H3
H4
H5

1.145082
1.104945
-.619538
2.921274
2.909279

3.409604
.725546
4.466053
4.434171
-.270746

.000000
.000000
.000000
.000000
.000000

trans butadiene 2ag
casscf
C1
1.174393
C2
1.130606
H3
-.552005
H4
2.934152
H5
2.916633

3.550698
.719523
4.610846
4.549811
-.246631

.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
H3
H4
H5

3.540213
.706523
4.606179
4.548890
-.268967

.000000
.000000
.000000
.000000
.000000

.836127
-.917049
-.038868
.137323
2.806035
-2.911489
-1.328961
-.150210
1.978479

-.534076
-1.043891
.592502
.591917
-.933539
-.991534
2.160005
-.570755
.181447

trans butadiene
casscf
C1
C2
C3
C4
H5
H6
H7
H8
H9

1.168880
1.119704
-.575321
2.943687
2.925575
ci
-.861170
1.121907
-3.227881
3.093144
-.567155
.726563
-3.150073
-4.897313
3.849048
6

H10

3.282927

-.499052

2.515663

-.852333
1.072014
-3.242637
3.090107
-.538649
.642583
-3.242718
-4.875385
3.836863
3.377740

.823718
-.924197
-.046664
.153418
2.819652
-2.934176
-1.384466
-.133110
2.003300
-.445911

-.437676
-.951385
.600972
.588860
-.822620
-.949336
2.159057
-.653978
.101302
2.537755

diazomethane s0
casscf
C1
-2.304661
N2
.146252
N3
2.294853
H4
-3.238182

.000000
.000000
.000000
1.787293

.000000
.000000
.000000
.000000

caspt2
C1
N2
N3
H4

-2.323634
.136623
2.325452
-3.270907

.000000
.000000
.000000
1.802079

.000000
.000000
.000000
.000000

diazomethane s1
casscf
C1
-2.400817
N2
.152387
N3
2.393802
H4
-3.395768

.000000
.000000
.000000
1.767769

.000000
.000000
.000000
.000000

caspt2
C1
N2
N3
H4

-2.386575
.121282
2.417026
-3.425800

.000000
.000000
.000000
1.778626

.000000
.000000
.000000
.000000

diazomethane ci
casscf
C1
1.776573
N2
-.000000
N3
-2.217733
H4
1.136868
H5
3.727819

-1.054988
.934805
.471710
-2.974036
-.541643

.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
C3
C4
H5
H6
H7
H8
H9
H10

caspt2
7

C1
N2
N3
H4
H5

1.900700
.127005
-2.123960
1.245230
3.869833

-1.136332
.861681
.378247
-3.068715
-.629170

.000000
.000000
.000000
.000000
.000000

propenoic acid s0
casscf
O1
2.318980
O2
-1.657993
C3
-.018716
C4
-1.082014
C5
.327172
H6
-.518205
H7
2.355725
H8
-3.117226

1.251523
2.724084
1.035968
-1.647787
-3.760006
-5.616427
-3.641883
-1.782869

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

caspt2
O1
O2
C3
C4
C5
H6
H7
H8

2.364214
-1.683805
-.020362
-1.100939
.323471
-.512522
2.369876
-3.156293

1.225939
2.759059
1.024359
-1.649948
-3.760138
-5.638946
-3.604588
-1.781175

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

propenoic acid s1
casscf
O1
2.311927
O2
-1.465557
C3
-.290494
C4
-1.140602
C5
.401202
H6
-.434990
H7
2.431664
H8
-3.166404

1.194462
2.900124
.890856
-1.612121
-3.798547
-5.651970
-3.703218
-1.812244

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

caspt2
O1
O2
C3
C4
C5
H6
H7
H8

1.258056
2.928573
.858023
-1.651985
-3.839928
-5.703661
-3.745606
-1.820632

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

2.325424
-1.496569
-.277192
-1.121971
.394492
-.464362
2.443994
-3.171697

8

pyrrole s0
casscf
C1
C2
N5
H6
H7
H8

1.351055
2.112466
.000000
.000000
2.567605
3.964072

1.852517
-.622925
-2.113394
-3.988474
3.470135
-1.434313

.000000
.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
N5
H6
H7
H8

1.342117
2.127043
.000000
.000000
2.561706
3.996167

1.859891
-.626872
-2.118748
-4.027979
3.497899
-1.445941

.000000
.000000
.000000
.000000
.000000
.000000

pyrrole 2a1
casscf
C1
C2
N5
H6
H7
H8

1.383304
2.191596
.000000
.000000
2.598278
4.030367

1.964847
-.709180
-2.156778
-4.030385
3.576377
-1.528685

.000000
.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
N5
H6
H7
H8

1.394534
2.232526
.000000
.000000
2.555765
3.953194

1.907469
-.677873
-2.117453
-4.007591
3.569407
-1.495888

.174130
-.179038
-.035741
-.392629
-.103088
.606141

pyrrole 2b2
casscf
C1
C2
N5
H6
H7
H8

1.286720
2.135389
.000000
.000000
2.542498
3.989984

1.961398
-.660468
-2.234839
-4.111090
3.544857
-1.453450

.000000
.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
N5
H6
H7
H8

1.293594
2.156310
.000000
.000000
2.550247
4.047695

1.963247
-.658992
-2.245011
-4.148247
3.573532
-1.432457

.000000
.000000
.000000
.000000
.000000
.000000

9

protonated schiff base (short) s0
casscf
C1
1.284219
-.001511
C2
-1.285278
.001285
C3
2.782697
2.253214
H4
2.278669
-1.773829
C5
-2.998333
2.151585
H6
-2.176454
-1.825834
N7
5.219820
2.228629
H8
1.919602
4.088308
C9
-5.523177
1.831427
H10
-2.245240
4.038911
H11
6.231900
3.829491
H12
6.203592
.606979
H13
-6.785061
3.418873
H14
-6.368414
-.015741

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
C3
H4
C5
H6
N7
H8
C9
H10
H11
H12
H13
H14

-1.433924
-1.415726
.789421
-3.237580
.721186
-3.254125
.774480
2.643890
.371169
2.630357
2.403026
-.869133
1.950529
-1.503569

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

protonated schiff base (short) s1
casscf 1
C1
1.406470
.119239
C2
-1.472893
.056575
C3
2.874160
2.260124
H4
2.307846
-1.699415
C5
-3.059633
2.092233
H6
-2.273211
-1.809835
N7
5.435844
2.207963
H8
2.075022
4.122157
C9
-5.725950
1.782534
H10
-2.338613
3.989921
H11
6.441730
3.800618
H12
6.402355
.588004
H13
-6.966845
3.385340

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

1.248997
-1.349753
2.720728
2.226643
-3.020808
-2.266415
5.197905
1.850772
-5.556360
-2.273492
6.213862
6.195515
-6.855319
-6.381750

10

H14

-6.567681

-.063650

.000000

casscf 2
C1
C2
C3
C4
C5
N6
H7
H8
H9
H10
H11
H12
H13
H14

-3.890813
-1.838868
-2.098163
2.620348
-.000999
4.469847
-3.609574
-5.798214
.011655
-3.958484
-.341859
3.216230
6.283140
4.108183

-4.066135
-2.416172
.309203
1.099620
1.881139
2.842843
-6.074113
-3.372090
-3.242190
1.113516
3.884747
-.829329
2.339735
4.690954

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

caspt2
C1
C2
C3
H4
C5
H6
N7
H8
C9
H10
H11
H12
H13
H14

1.266407
-1.409771
2.714670
2.306680
-3.013171
-2.265184
5.274596
1.881028
-5.622953
-2.184336
6.326401
6.229497
-6.818118
-6.550266

-1.377536
-1.555419
.899777
-3.147827
.606725
-3.419326
.807426
2.768503
.409267
2.485247
2.409027
-.855620
2.075108
-1.422335

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000

protonated schiff base (short) ci
casscf
C1
1.433909
-.118011
C2
-1.321599
-.108660
C3
2.855249
1.434942
H4
2.342670
-1.369952
C5
-2.782053
-1.703639
H6
-2.305182
1.153054
N7
5.359216
1.521009
H8
1.944057
2.698756
C9
-5.380533
-1.625493
H10
-1.849738
-3.000016
H11
6.282111
2.688871
H12
6.409666
.440506
H13
-6.512633
-2.837208
H14
-6.357386
-.350562

.055869
.088300
1.579347
-1.271607
1.605470
-1.177973
1.602104
2.881564
1.512301
2.860617
2.756130
.467484
2.679560
.270358

11

caspt2
C1
C2
C3
H4
C5
H6
N7
H8
C9
H10
H11
H12
H13
H14

-.062212
-.051200
1.497823
-1.327241
-1.649769
1.224154
1.579979
2.774344
-1.568995
-2.957567
2.766060
.478573
-2.789494
-.280263

-1.044750
-1.012264
.486166
-2.384901
.509656
-2.292403
.505716
1.800314
.414334
1.776333
1.676831
-.650220
1.591136
-.841669

protonated schiff base (long) s0
casscf
C1
-2.357395
1.363710
C2
-3.249476
-1.230699
C3
.000000
2.399703
C4
-5.755266
-1.767088
C5
2.500699
1.245771
C6
-6.787521
-4.320021
C7
4.506365
2.889368
C8
2.801307
-1.586986
C9
-9.281808
-4.819372
C10
7.092035
2.173624
N11
8.922388
3.799522
H12
-9.978301
-6.724972
H13
-3.857425
2.738528
H14
-1.936655
-2.772062
H15
.038986
4.431849
H16
-7.098330
-.235964
H17
-5.455493
-5.859458
H18
4.133511
4.888080
H19
-10.670976
-3.335049
H20
7.665613
.231028
H21
10.733420
3.254629
H22
8.600192
5.666155
H23
1.904082
-2.382525
H25
4.746940
-2.202426

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
1.657548
.000000

caspt2
C1
C2
C3
C4

1.270793
-1.477011
2.688727
2.194276
-2.930551
-2.475364
5.220037
1.765603
-5.537597
-1.986065
6.162708
6.282875
-6.684218
-6.518833

-2.364107
-3.184766
.012515
-5.715651

1.283434
-1.280206
2.368246
-1.829541
12

.000000
.000000
.000000
.000000

C5
C6
C7
C8
C9
C10
N11
H12
H13
H14
H15
H16
H17
H18
H19
H20
H21
H22
H23
H25

1.226953
-4.351362
2.880351
-1.589492
-4.811266
2.140929
3.758943
-6.718481
2.652673
-2.835319
4.423808
-.276417
-5.918739
4.899711
-3.284542
.168232
3.163782
5.656878
-2.395235
-2.194856

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
1.674874
.000000

protonated schiff base (long) s1
casscf
C1
-2.502598
1.128799
C2
-3.202537
-1.350989
C3
.039295
2.313366
C4
-5.820307
-2.061577
C5
2.396025
1.266933
C6
-6.671518
-4.570046
C7
4.530968
3.052075
C8
2.872493
-1.552350
C9
-9.199959
-5.176314
C10
7.070015
2.464348
N11
8.905981
4.206535
H12
-9.820098
-7.106133
H13
-4.010811
2.494276
H14
-1.843660
-2.850961
H15
-.060434
4.342938
H16
-7.210091
-.576081
H17
-5.294459
-6.065775
H18
4.045525
5.027591
H19
-10.633164
-3.738574
H20
7.736396
.553000
H21
10.721362
3.710050
H22
8.528044
6.053281
H23
2.059661
-2.432102
H25
4.859580
-2.015361

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
1.662330
.000000

caspt2
C1

2.446042
-6.727238
4.503849
2.761890
-9.242291
7.024953
8.932093
-9.985122
-3.902825
-1.856590
.018367
-7.068739
-5.397657
4.113486
-10.611280
7.580636
10.753926
8.641858
1.860880
4.727332

-2.513470

1.142806
13

.000000

C2
C3
C4
C5
C6
C7
C8
C9
C10
N11
H12
H13
H14
H15
H16
H17
H18
H19
H20
H21
H22
H23
H25

-3.174614
-.028734
-5.750565
2.365350
-6.545766
4.453161
2.851540
-9.050826
6.999885
8.821914
-9.641979
-4.065459
-1.772963
-.121604
-7.189310
-5.115294
3.919083
-10.529608
7.706143
10.684187
8.388846
2.031615
4.860050

-1.383329
2.334577
-2.120719
1.287284
-4.659855
3.087058
-1.511655
-5.315668
2.522948
4.315177
-7.277376
2.495175
-2.876996
4.388455
-.646805
-6.134918
5.077731
-3.895885
.597145
3.854671
6.185754
-2.392890
-1.969254

.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
.000000
1.680638
.000000

Optimised CASPT 2 Energies (hartrees)
acetone s0
acetone s1

-192.5382095430
-192.3939095117

acrolein
acrolein
acrolein
acrolein
acrolein

-191.3300411209
-191.2131958821
-191.2483211134
-191.4850089297
-191.1795699075, -191.1788403926

s0
s1
s1 ccpvdz
s1 ccpvtz
ci

cis-butadiene
cis-butadiene
cis-butadiene
cis-butadiene
cis-butadiene
cis-butadiene
cis-butadiene
cis-butadiene

2a1
1b2
1b2 ccpvdz
1b2 ccpvtz
ci
c2 ci
c2v ci

-155.4283999875
-155.2394842200
-155.2227725459
-155.2867705066
-155.5069834120
-155.2894989187, -155.2887148015
-155.2480650870, -155.2470193817
-155.2463972611, -155.2445733056

trans-butadiene
trans-butadiene 2ag
trans-butadiene 1bu
trans-butadiene ci

-155.4488511107
-155.2514646768
-155.2215801921
-155.2828341123, -155.2839130800

diazomethane s0

-148.3083209735
14

diazomethane
diazomethane
diazomethane
diazomethane
diazomethane
diazomethane
diazomethane
diazomethane

s0
s0
s0
s1
s1
s1
s1
ci

ccpvdz
ccpvtz
ccpvqz
ccpvdz
ccpvtz
ccpvqz

-148.3269574694
-148.5041959741
-148.5936790975
-148.2139414194
-148.2303979814
-148.4065810577
-148.4967300006
-148.2426991497, -148.2464855115

propenoic acid anion s0
propenoic acid anion s1

-265.8704213151
-265.7428466246

pyrrole s0
pyrrole 2a1
pyrrole 2b2

-209.5042014419
-209.2980171178
-209.2752440456

ptd schiff base shrt s0
ptd schiff base shrt s1
ptd schiff base shrt ci

-249.0035530664
-248.8667114837
-248.9188715810, -248.9196926769

ptd schiff base long s0
ptd schiff base long s1

-442.4879216524
-442.3994684051

15

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