*******************************************************************************

** Site#: 16760
For non-commercial use only
Version 13.085W **
*******************************************************************************
** Cite this work as: MOPAC2012, James J. P. Stewart, Stewart Computational **
** Chemistry, Version 13.085W web: HTTP://OpenMOPAC.net Days remaining: 289 **
*******************************************************************************
**
**
**
MOPAC2012
**
**
**
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE:
Mon Jun 10 09:06:06 2013 *
* PM7
- The PM7 Hamiltonian to be used
* SINGLET - SPIN STATE DEFINED AS A SINGLET
*
*
*
*
CHARGE ON SYSTEM =
0
*
*
*
* XYZ
- CARTESIAN COORDINATE SYSTEM TO BE USED
* T=
- A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
* AUX
- OUTPUT AUXILIARY INFORMATION
* BONDS
- FINAL BOND-ORDER MATRIX TO BE PRINTED
*******************************************************************************
PM7 XYZ
CHARGE=0 Singlet BONDS AUX
Mopac file generated by Gabedit
ATOM CHEMICAL
X
NUMBER SYMBOL
(ANGSTROMS)
1
2
3
4
5
6
7
8
9
10
11
12
13
14

C
C
C
C
O
O
H
H
H
H
H
H
H
H

-3.75997200
-2.86309200
-1.78404400
-0.46445800
-0.06717700
0.14964600
1.25310200
-3.44240300
-2.40409200
-1.99105100
-1.81909300
-4.44934100
-4.32640200
-3.14543300

Y
(ANGSTROMS)
*
*
*
*
*
*
*
*
*
*
*
*
*
*

-0.16979900
0.77529600
-0.08230700
0.38801400
-0.16894600
1.28410200
0.25482500
1.29639200
1.50200800
-1.11836000
0.11715600
0.41193000
-0.79653700
-0.79870300

CARTESIAN COORDINATES
NO.

ATOM

1
2

C
C

X
-3.7600
-2.8631

-0.1698 -11.3123
0.7753 -12.1049

Z
(ANGSTROMS)
*
*
*
*
*
*
*
*
*
*
*
*
*
*

-11.31234500
-12.10486600
-12.76135200
-12.15432000
-11.13290300
-12.72975900
-10.49825300
-12.86702600
-11.43453100
-12.49338900
-13.83232500
-10.70045100
-12.00111600
-10.66819500

*
*
*
*
*
*
*
*
*
*
*
*
*
*

3
4
5
6
7
8
9
10
11
12
13
14

C
C
O
O
H
H
H
H
H
H
H
H

-1.7840
-0.4645
-0.0672
0.1496
1.2531
-3.4424
-2.4041
-1.9911
-1.8191
-4.4493
-4.3264
-3.1454

-0.0823
0.3880
-0.1689
1.2841
0.2548
1.2964
1.5020
-1.1184
0.1172
0.4119
-0.7965
-0.7987

-12.7614
-12.1543
-11.1329
-12.7298
-10.4983
-12.8670
-11.4345
-12.4934
-13.8323
-10.7005
-12.0011
-10.6682

General Reference for PM7:

"Optimization of Parameters for Semiempirical Methods VI: More Modifications to
the
NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mo
l. Mod., 1:32, 19 (2013)
http://www.springerlink.com/openurl.asp?genre=article&id=doi:10.1007/s00894-012
-1667-x
Empirical Formula: C4 H8 O2 =

MOLECULAR POINT GROUP

14 atoms

C1

SINGLET STATE CALCULATION

RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =

18

Geometry optimization using EF

DIAGONAL MATRIX USED AS START HESSIAN
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
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CYCLE:
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CYCLE:
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1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23

TIME:
TIME:
TIME:
TIME:
TIME:
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TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:

0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.016
0.000
0.016
0.000
0.016
0.000
0.016
0.000
0.016
0.000
0.016
0.000
0.000
0.016
0.000
0.000

TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME

LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:

2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D

GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:

284.808
236.513
219.129
245.741
145.872
75.614
50.768
33.540
31.759
22.820
14.270
6.268
14.033
7.251
10.875
3.798
4.310
2.170
5.151
2.336
6.085
2.755
3.610

HEAT:-44.20814
HEAT:-68.98013
HEAT:-88.34973
HEAT:-90.65219
HEAT:-99.32104
HEAT:-106.9898
HEAT:-107.9457
HEAT:-108.8657
HEAT:-109.0557
HEAT:-109.3935
HEAT:-109.5452
HEAT:-109.6629
HEAT:-109.6915
HEAT:-109.7713
HEAT:-109.7764
HEAT:-109.8181
HEAT:-109.8207
HEAT:-109.8297
HEAT:-109.8264
HEAT:-109.8371
HEAT:-109.8304
HEAT:-109.8444
HEAT:-109.8463

CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:
CYCLE:

24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82

TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:
TIME:

0.016
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.016
0.000
0.016
0.000
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.016
0.000
0.000
0.000
0.016
0.000

TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME
TIME

LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:
LEFT:

2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D
2.00D

GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:
GRAD.:

4.257
5.130
6.003
4.499
5.393
4.708
3.693
2.051
1.319
1.399
1.414
1.828
2.362
7.247
6.096
3.776
14.237
11.062
5.607
5.120
5.525
8.911
6.319
10.427
16.033
20.677
12.525
4.973
6.418
8.180
13.682
14.167
1.574
1.367
1.611
3.015
10.134
5.178
6.017
11.359
8.916
7.733
8.052
14.121
15.091
7.359
12.867
7.511
4.657
7.933
6.238
6.546
2.238
1.545
1.651
1.273
1.408
1.397
0.615

HEAT:-109.8505
HEAT:-109.8634
HEAT:-109.8787
HEAT:-109.9213
HEAT:-109.9550
HEAT:-109.9671
HEAT:-109.9793
HEAT:-109.9884
HEAT:-109.9928
HEAT:-109.9970
HEAT:-110.0033
HEAT:-110.0201
HEAT:-110.0341
HEAT:-110.0629
HEAT:-110.1049
HEAT:-110.1587
HEAT:-110.2005
HEAT:-110.2234
HEAT:-110.2841
HEAT:-110.3344
HEAT:-110.3886
HEAT:-110.4279
HEAT:-110.4691
HEAT:-110.5125
HEAT:-110.5571
HEAT:-110.5901
HEAT:-110.6375
HEAT:-110.6922
HEAT:-110.7289
HEAT:-110.7594
HEAT:-110.7865
HEAT:-110.8272
HEAT:-110.8728
HEAT:-110.8924
HEAT:-110.9173
HEAT:-110.9595
HEAT:-111.0007
HEAT:-111.0392
HEAT:-111.0817
HEAT:-111.1098
HEAT:-111.1323
HEAT:-111.1829
HEAT:-111.2229
HEAT:-111.2357
HEAT:-111.2923
HEAT:-111.4152
HEAT:-111.4246
HEAT:-111.4528
HEAT:-111.4928
HEAT:-111.5172
HEAT:-111.5433
HEAT:-111.5533
HEAT:-111.5634
HEAT:-111.5663
HEAT:-111.5708
HEAT:-111.5750
HEAT:-111.5762
HEAT:-111.5776
HEAT:-111.5786

RMS GRADIENT = 0.61472 IS LESS THAN CUTOFF = 1.00000

------------------------------------------------------------------------------PM7 XYZ
CHARGE=0 Singlet BONDS AUX
Mopac file generated by Gabedit
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC2012 (Version: 13.08
5W)
Mon Jun 10 09:06:06 2013
No. of days left = 289

FINAL HEAT OF FORMATION =

-111.57864 KCAL/MOL =

-466.84504 KJ

/MOL
TOTAL ENERGY
ELECTRONIC ENERGY
CORE-CORE REPULSION
COSMO AREA
COSMO VOLUME

=
=
=
=
=

GRADIENT NORM
IONIZATION POTENTIAL
HOMO LUMO ENERGIES (EV)
NO. OF FILLED LEVELS
MOLECULAR WEIGHT

=
=
=
=
=

-1190.87295 EV
-4467.41039 EV POINT GROUP:
3276.53744 EV
128.06 SQUARE ANGSTROMS
112.56 CUBIC ANGSTROMS
0.61472
11.118039 EV
-11.118 0.982
18
88.106

MOLECULAR DIMENSIONS (Angstroms)

Atom
H
12
H
14
H
13

Atom
H
7
H
11
H
9

SCF CALCULATIONS
COMPUTATION TIME

Distance
5.88008
3.38373
2.77673

ATOM CHEMICAL
NUMBER SYMBOL
1
2
3
4

C
C
C
C

=
=

97
0.468 SECONDS

X
(ANGSTROMS)

Y
(ANGSTROMS)

Z
(ANGSTROMS)

-3.60091975
-2.99554177
-1.69489641
-0.58605854

* 0.34659595 *
* 0.55409305 *
* -0.23725829 *
* 0.37288843 *

-11.18750948
-12.57433809
-12.74643227
-11.95227381

*
*
*
*

C1

5
6
7
8
9
10
11
12
13
14

O
O
H
H
H
H
H
H
H
H

0.47432629
-0.52061243
1.24770449
-3.72075380
-2.80509088
-1.83774034
-1.39753019
-4.52659792
-3.83949161
-2.91202785

*
*
*
*
*
*
*
*
*
*

-0.48341158
1.43945222
-0.13588888
0.24883974
1.63505666
-1.29982140
-0.27641042
0.92186672
-0.70511023
0.68222164

Empirical Formula: C4 H8 O2 =

MOLECULAR POINT GROUP

*
*
*
*
*
*
*
*
*
*

-11.91202726
-11.40303830
-11.40707422
-13.35325801
-12.74117101
-12.44943349
-13.81757769
-11.06954445
-10.99845191
-10.39978965

*
*
*
*
*
*
*
*
*
*

14 atoms

C1

EIGENVALUES
-31.58561 -29.81211 -28.81886 -25.22372 -21.88267 -19.48246 -17.75451 -16.64253
-16.45126 -14.86191 -14.73137 -14.07990 -13.41318 -12.47716 -12.41582 -12.10661
-11.97377 -11.11804 0.98164 2.04884 3.14642 3.90846 4.21201 4.65719
4.96325 5.27036 5.43193 5.69726 5.89508 5.92931 6.25875 6.89926
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE
1
C
2
C
3
C
4
C
5
O
6
O
7
H
8
H
9
H
10
H
11
H
12
H
13
H
14
H
DIPOLE
X
POINT-CHG.
-1.311
HYBRID
0.579
SUM
-0.732

CHARGE
No.
-0.441561
-0.232077
-0.347177
0.651365
-0.579243
-0.505399
0.355473
0.138396
0.155017
0.183028
0.176948
0.145865
0.141514
0.157850
Y
Z
-1.483
-1.216
0.102
0.316
-1.381
-0.900

of ELECS.
4.4416
4.2321
4.3472
3.3486
6.5792
6.5054
0.6445
0.8616
0.8450
0.8170
0.8231
0.8541
0.8585
0.8421
TOTAL
2.323
0.667
1.803

ATOMIC ORBITAL ELECTRON POPULATIONS

Atom
1 C
2 C
3 C
4 C
5 O
6 O
7 H
8 H
9 H

s
1.05244
1.05363
1.06664
1.12047
1.83891
1.87589
0.64453
0.86160
0.84498

px
1.15729
1.00860
1.01641
0.77124
1.40213
1.80443

py
1.16974
1.12061
1.13186
0.74643
1.58322
1.33013

pz
1.06209
1.04924
1.13226
0.71050
1.75499
1.49495

s-Pop
1.05244
1.05363
1.06664
1.12047
1.83891
1.87589
0.64453
0.86160
0.84498
0.81697
0.82305
0.85413
0.85849
0.84215

p-Pop
3.38912
3.17844
3.28054
2.22816
4.74033
4.62951

10
11
12
13
14

H
H
H
H
H

0.81697
0.82305
0.85413
0.85849
0.84215
BONDING CONTRIBUTION OF EACH M.O.

1.3497
1.6959
-1.9907
-1.9484

0.9684 1.8871 1.8845 1.8055 1.7330 1.4977 1.1795 1.7079 1.5699

1.6949 1.3224 1.8079 1.8674 0.8142 1.7173 0.7735 -1.8729 -2.0936
-1.9750 -1.9895 -1.8962 -1.9535 -1.9081 -1.8707 -1.9647 -1.9921 -1.9082
-1.9132

BOND ORDERS AND VALENCIES

C 1
C 2
C 3
C 4
O 5
O 6
-----------------------------------------------------------------------------C
1 3.928127
C
2 1.009025 3.952944
C
3 0.001926 0.993121 3.941638
C
4 0.000330 0.004521 0.964757 3.743362
O
5 0.000049 0.005657 0.024395 0.963394 1.997672
O
6 0.000433 0.002406 0.048555 1.786244 0.153560 2.013659
H
7 0.000004 0.001144 0.013760 0.003991 0.846879 0.007429
H
8 0.000163 0.969862 0.000340 0.004609 0.000506 0.000067
H
9 0.000109 0.966021 0.000203 0.000877 0.000156 0.000280
H 10 0.000707 0.000287 0.945116 0.005999 0.001344 0.006520
H 11 0.004166 0.000146 0.943504 0.008276 0.001700 0.007999
H 12 0.970447 0.000332 0.005102 0.000039 0.000026 0.000004
H 13 0.973144 0.000200 0.000418 0.000007 0.000001 0.000009
H 14 0.967624 0.000221 0.000442 0.000319 0.000005 0.000152
H 7
H 8
H 9
H 10
H 11
H 12
-----------------------------------------------------------------------------H
7 0.873639
H
8 0.000173 0.980847
H
9 0.000010 0.000801 0.975970
H 10 0.000215 0.000018 0.003499 0.966501
H 11 0.000023 0.000246 0.000003 0.002482 0.968689
H 12 0.000007 0.000113 0.000109 0.000038 0.000078 0.978723
H 13 0.000000 0.000167 0.003740 0.000276 0.000020 0.001046
H 14 0.000004 0.003782 0.000162 0.000000 0.000046 0.001382
H 13
H 14
-----------------------------H 13 0.979974
H 14 0.000945 0.975083

TOTAL CPU TIME:

== MOPAC DONE ==

0.47 SECONDS