AM1

PM3

Atom

AO

S^E

Atom

AO

S^N

Atom

AO

S^E

Atom

AO

S^N

P1

1

−0.1775

0.0372

2

−0.1161

0.5847

P1

1

−0.1488

0.0307

1

−0.1132

0.7504

3

−0.1535

0.0322

4

−0.1222

0.6158

3

−0.1854

0.0383

3

−0.1455

0.9646

5

−0.2332

0.0489

5

−0.1460

0.7355

5

−0.2028

0.0419

4

−0.1105

0.7328

P2

1

−0.1755

0.0369

1

−0.1474

0.8074

P2

1

−0.1613

0.0339

1

−0.1203

0.7623

3

−0.1538

0.0323

2

−0.1204

0.6597

3

−0.1708

0.0359

4

−0.1111

0.7037

5

−0.2354

0.0495

4

−0.1176

0.6443

5

−0.2129

0.0448

11

−0.1471

0.9317

11

−0.2445

0.0514

11

−0.2436

1.3342

11

−0.1475

0.0311

P3

1

−0.1755

0.0369

1

−0.1474

0.8074

P3

1

−0.1625

0.0342

1

−0.1207

0.7029

5

−0.2354

0.0495

4

−0.1380

0.7495

3

−0.1709

0.0359

4

−0.1128

0.6572

11

−0.1911

0.0402

11

−0.1908

1.0367

5

−0.2139

0.0449

11

−0.1075

0.6263

13

−0.2085

0.0438

12

−0.2082

1.1312

12

−0.1102

0.0232

12

−0.1098

0.6396

P4

1

−0.1777

0.0374

1

−0.1466

0.8047

P4

1

−0.1595

0.0335

1

−0.1201

0.7454

5

−0.2333

0.0491

4

−0.1353

0.7429

3

−0.1694

0.0356

4

−0.1188

0.7369

11

−0.1901

0.0399

11

−0.1897

1.0411

5

−0.2144

0.0451

11

−0.1159

0.7191

12

−0.1538

0.0323

14

−0.2126

1.1673

14

−0.1143

0.7089

14

−0.2130

0.0448

P5

1

−0.1582

0.0333

1

−0.1198

0.8741

P5

1

−0.1777

0.0374

11

−0.1865

1.0188

3

−0.1687

0.0355

4

−0.1114

0.8129

3

−0.1539

0.0324

12

−0.1588

0.8677

5

−0.2108

0.0444

11

−0.1474

1.0756

5

−0.2333

0.0490

25

−0.1588

0.8678

11

−0.1480

0.0312

26

−0.1210

0.8833

11

−0.1870

0.0393

26

−0.2102

1.1483

26

−0.1204

0.0254

26

−0.2104

0.0442

P6

1

−0.1629

0.0343

1

−0.1207

0.7027

P6

1

−0.1753

0.0369

1

−0.1470

0.8007

3

−0.1722

0.0362

4

−0.1127

0.6558

3

−0.1533

0.0322

4

−0.1371

0.7470

5

−0.2143

0.0451

11

−0.1302

0.7576

5

−0.2353

0.0495

31

−0.2098

1.1430

11

−0.1299

0.0273

31

−0.1084

0.6308

31

−0.2100

0.0441

31

−0.1088

0.0229

PPh

1

−0.1777

0.0373

1

−0.1458

0.7680

PPh

1

−0.1617

0.0340

1

−0.1604

0.8854

3

−0.1539

0.0323

4

−0.1343

0.7076

3

−0.1723

0.0362

3

−0.1705

0.9410

5

−0.2336

0.0399

21

−0.1381

0.7275

5

−0.2164

0.0455

5

−0.2151

1.1873

21

−0.1376

0.0289

23

−0.1357

0.7150

21

−0.1074

0.0226

21

−0.1003

0.5534

23

−0.1351

0.0284

23

−0.1078

0.0227

22

−0.1013

0.5592