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Файл:Лабораторные работы / GAMESS - 2004 / results
.txt 1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
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COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
O 8.0 0.0000000000 0.0000000000 -0.5849339880
C 6.0 0.0000000000 0.0000000000 0.5994032184
H 1.0 0.9241385033 0.0000000000 1.1804524311
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
O 8.0 0.0000000000 0.0000000000 -0.5849339880
C 6.0 0.0000000000 0.0000000000 0.5994032184
H 1.0 -0.9241385033 0.0000000000 1.1804524311
H 1.0 0.9241385033 0.0000000000 1.1804524311
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
O
C 1 1.1843372
H 2 1.0916273 1 122.1595008
H 2 1.0916273 1 122.1595008 3 180.0000000 0
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
O C H H
1 O 0.0000000 1.1843372 * 1.9926418 * 1.9926418 *
2 C 1.1843372 * 0.0000000 1.0916273 * 1.0916273 *
3 H 1.9926418 * 1.0916273 * 0.0000000 1.8482770 *
4 H 1.9926418 * 1.0916273 * 1.8482770 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 31.7995027232
ELECTRONIC ENERGY = -145.6658339792
TOTAL ENERGY = -113.8663312559
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-20.5831 -11.3367 -1.4173 -0.8683 -0.6974
A1 A1 A1 A1 B1
1 O 1 S 0.994683 -0.000460 -0.196585 0.087550 0.000000
2 O 1 S 0.021042 0.000318 0.438861 -0.199989 0.000000
3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.349044
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 1 Z 0.001664 0.000367 0.144710 0.144531 0.000000
6 O 1 S 0.004671 -0.001127 0.364694 -0.268266 0.000000
7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.196514
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 1 Z 0.000085 -0.001279 0.044021 0.068659 0.000000
10 O 1 XX -0.003912 -0.000113 -0.001017 -0.004100 0.000000
11 O 1 YY -0.004251 0.000141 -0.000315 -0.000222 0.000000
12 O 1 ZZ -0.003469 -0.000057 0.019829 0.008024 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.025894
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.000001 0.995620 -0.114692 -0.160600 0.000000
17 C 2 S 0.000378 0.027028 0.216628 0.334684 0.000000
18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.411662
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Z 0.000230 -0.000800 -0.184874 0.192078 0.000000
21 C 2 S -0.000375 -0.007119 0.079975 0.312161 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.151991
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000579 -0.001657 0.013188 0.082680 0.000000
25 C 2 XX -0.000042 -0.002186 -0.015980 0.028645 0.000000
26 C 2 YY 0.000009 -0.002805 -0.017666 -0.012960 0.000000
27 C 2 ZZ -0.000874 -0.001172 0.033972 0.000776 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.010388
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S -0.000015 -0.000176 0.027961 0.179254 -0.180052
32 H 3 S -0.000148 0.002114 -0.006889 0.065670 -0.116049
33 H 4 S -0.000015 -0.000176 0.027961 0.179254 0.180052
34 H 4 S -0.000148 0.002114 -0.006889 0.065670 0.116049
6 7 8 9 10
-0.6528 -0.5402 -0.4355 0.1458 0.2499
A1 B2 B1 B2 A1
1 O 1 S 0.071717 0.000000 0.000000 0.000000 0.001333
2 O 1 S -0.160103 0.000000 0.000000 0.000000 -0.016723
3 O 1 X 0.000000 0.000000 0.546634 0.000000 0.000000
4 O 1 Y 0.000000 0.493442 0.000000 -0.380204 0.000000
5 O 1 Z 0.512876 0.000000 0.000000 0.000000 -0.059363
6 O 1 S -0.332872 0.000000 0.000000 0.000000 0.089037
7 O 1 X 0.000000 0.000000 0.433159 0.000000 0.000000
8 O 1 Y 0.000000 0.348657 0.000000 -0.543120 0.000000
9 O 1 Z 0.282514 0.000000 0.000000 0.000000 -0.065515
10 O 1 XX -0.008359 0.000000 0.000000 0.000000 -0.009719
11 O 1 YY -0.006006 0.000000 0.000000 0.000000 0.001849
12 O 1 ZZ 0.034940 0.000000 0.000000 0.000000 -0.002746
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.018452 0.000000 0.000000
15 O 1 YZ 0.000000 0.042698 0.000000 -0.003702 0.000000
16 C 2 S -0.021266 0.000000 0.000000 0.000000 -0.122785
17 C 2 S 0.064788 0.000000 0.000000 0.000000 0.145931
18 C 2 X 0.000000 0.000000 -0.205873 0.000000 0.000000
19 C 2 Y 0.000000 0.329293 0.000000 0.397472 0.000000
20 C 2 Z -0.372441 0.000000 0.000000 0.000000 0.215209
21 C 2 S -0.045803 0.000000 0.000000 0.000000 2.001109
22 C 2 X 0.000000 0.000000 -0.057466 0.000000 0.000000
23 C 2 Y 0.000000 0.200599 0.000000 0.734448 0.000000
24 C 2 Z -0.078966 0.000000 0.000000 0.000000 0.769972
25 C 2 XX -0.027291 0.000000 0.000000 0.000000 -0.010603
26 C 2 YY -0.006306 0.000000 0.000000 0.000000 -0.002655
27 C 2 ZZ 0.016528 0.000000 0.000000 0.000000 -0.005425
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.063983 0.000000 0.000000
30 C 2 YZ 0.000000 -0.037284 0.000000 0.033222 0.000000
31 H 3 S -0.090592 0.000000 0.192895 0.000000 -0.042062
32 H 3 S -0.072367 0.000000 0.243614 0.000000 -1.483143
33 H 4 S -0.090592 0.000000 -0.192895 0.000000 -0.042062
34 H 4 S -0.072367 0.000000 -0.243614 0.000000 -1.483143
11 12 13 14 15
0.3395 0.3750 0.7328 0.8282 0.8313
B1 A1 B2 A1 B1
1 O 1 S 0.000000 -0.109901 0.000000 0.017901 0.000000
2 O 1 S 0.000000 0.021388 0.000000 -0.255473 0.000000
3 O 1 X -0.140977 0.000000 0.000000 0.000000 -0.317031
4 O 1 Y 0.000000 0.000000 -0.007036 0.000000 0.000000
5 O 1 Z 0.000000 0.131211 0.000000 -0.005932 0.000000
6 O 1 S 0.000000 2.421712 0.000000 0.193967 0.000000
7 O 1 X -0.426969 0.000000 0.000000 0.000000 -0.295524
8 O 1 Y 0.000000 0.000000 -0.075124 0.000000 0.000000
9 O 1 Z 0.000000 0.938079 0.000000 -0.246423 0.000000
10 O 1 XX 0.000000 -0.085613 0.000000 -0.090467 0.000000
11 O 1 YY 0.000000 -0.088099 0.000000 -0.036089 0.000000
12 O 1 ZZ 0.000000 0.000194 0.000000 -0.058295 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.005132 0.000000 0.000000 0.000000 -0.038419
15 O 1 YZ 0.000000 0.000000 -0.092481 0.000000 0.000000
16 C 2 S 0.000000 0.043391 0.000000 -0.069707 0.000000
17 C 2 S 0.000000 0.008437 0.000000 -0.807899 0.000000
18 C 2 X 0.442877 0.000000 0.000000 0.000000 -0.754662
19 C 2 Y 0.000000 0.000000 -1.068091 0.000000 0.000000
20 C 2 Z 0.000000 0.049363 0.000000 -0.397688 0.000000
21 C 2 S 0.000000 -1.842903 0.000000 2.256236 0.000000
22 C 2 X 1.600658 0.000000 0.000000 0.000000 2.376203
23 C 2 Y 0.000000 0.000000 1.098276 0.000000 0.000000
24 C 2 Z 0.000000 2.086552 0.000000 0.885946 0.000000
25 C 2 XX 0.000000 -0.014190 0.000000 -0.212536 0.000000
26 C 2 YY 0.000000 -0.001496 0.000000 0.054107 0.000000
27 C 2 ZZ 0.000000 -0.003120 0.000000 -0.095323 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.006191 0.000000 0.000000 0.000000 -0.059357
30 C 2 YZ 0.000000 0.000000 0.013194 0.000000 0.000000
31 H 3 S -0.033227 -0.002952 0.000000 -0.567660 0.346433
32 H 3 S 1.785617 -0.123714 0.000000 -0.411276 0.954733
33 H 4 S 0.033227 -0.002952 0.000000 -0.567660 -0.346433
34 H 4 S -1.785617 -0.123714 0.000000 -0.411276 -0.954733
16 17 18
0.9917 1.0930 1.0969
A1 B1 A1
1 O 1 S -0.054761 0.000000 0.027026
2 O 1 S 0.255684 0.000000 0.481393
3 O 1 X 0.000000 0.139388 0.000000
4 O 1 Y 0.000000 0.000000 0.000000
5 O 1 Z 0.204499 0.000000 -0.749925
6 O 1 S -0.124519 0.000000 -0.697327
7 O 1 X 0.000000 -0.024207 0.000000
8 O 1 Y 0.000000 0.000000 0.000000
9 O 1 Z 0.689281 0.000000 1.048906
10 O 1 XX 0.112367 0.000000 0.175597
11 O 1 YY 0.122656 0.000000 0.180279
12 O 1 ZZ -0.153178 0.000000 0.382944
13 O 1 XY 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 -0.146035 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000
16 C 2 S 0.031878 0.000000 -0.081125
17 C 2 S -0.858145 0.000000 0.129378
18 C 2 X 0.000000 -0.762690 0.000000
19 C 2 Y 0.000000 0.000000 0.000000
20 C 2 Z 0.931549 0.000000 0.101315
21 C 2 S 0.438383 0.000000 -0.723189
22 C 2 X 0.000000 0.971598 0.000000
23 C 2 Y 0.000000 0.000000 0.000000
24 C 2 Z -0.474193 0.000000 -0.049209
25 C 2 XX -0.144452 0.000000 0.067928
26 C 2 YY -0.073150 0.000000 0.151490
27 C 2 ZZ 0.104751 0.000000 -0.324804
28 C 2 XY 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.213087 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000
31 H 3 S -0.116980 -0.730801 -0.203527
32 H 3 S 0.039413 1.204836 0.330090
33 H 4 S -0.116980 0.730801 -0.203527
34 H 4 S 0.039413 -1.204836 0.330090
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -218.2692216337
TWO ELECTRON ENERGY = 72.6033876545
NUCLEAR REPULSION ENERGY = 31.7995027232
------------------
TOTAL ENERGY = -113.8663312559
ELECTRON-ELECTRON POTENTIAL ENERGY = 72.6033876545
NUCLEUS-ELECTRON POTENTIAL ENERGY = -331.9046147746
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 31.7995027232
------------------
TOTAL POTENTIAL ENERGY = -227.5017243969
TOTAL KINETIC ENERGY = 113.6353931409
VIRIAL RATIO (V/T) = 2.0020322728
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -73.0624524852
BARE H ENERGY= -218.2692216337
ELECTRONIC ENERGY = -145.6658370595
KINETIC ENERGY= 113.6353931409
N-N REPULSION= 31.7995027232
TOTAL ENERGY= -113.8663343362
SIGMA PART(1+2)= -136.4395371073
(K,V1,2)= 110.1472984606 -311.0442901763 64.4574546084
PI PART(1+2)= -9.2262999522
(K,V1,2)= 3.4880946803 -20.8603245984 8.1459299659
SIGMA SKELETON, ERROR= -104.6400343840 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
-----------------------------------------
LOWDIN ORBITAL (VO(I,J)**2)*SIGN(VO(I,J))
-----------------------------------------
1 2 3 4 5
-20.5831 -11.3367 -1.4173 -0.8683 -0.6974
1 O 1 S 0.973527 -0.000002 -0.012477 0.001851 0.000000
2 O 1 S 0.016503 -0.000035 0.245477 -0.057047 0.000000
3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.164273
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 1 Z -0.000004 0.000006 0.032564 0.025566 0.000000
6 O 1 S 0.006985 0.000638 0.159389 -0.019453 0.000000
7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.133622
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 1 Z -0.000003 0.004768 0.013946 0.055534 0.000000
10 O 1 XX -0.000125 -0.000078 0.054729 -0.013136 0.000000
11 O 1 YY -0.000131 -0.000074 0.055374 -0.012816 0.000000
12 O 1 ZZ -0.000164 0.002593 0.085637 -0.008021 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.007333
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.000001 0.972120 -0.006073 -0.009495 0.000000
17 C 2 S 0.000013 0.012486 0.053739 0.115853 0.000000
18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.272010
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Z -0.000266 0.000073 -0.069075 0.067011 0.000000
21 C 2 S 0.000255 0.005673 0.056861 0.092600 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.191056
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z -0.001202 0.000000 -0.045618 0.081947 0.000000
25 C 2 XX -0.000027 0.000090 0.013150 0.071029 0.000000
26 C 2 YY -0.000024 0.000066 0.011687 0.037158 0.000000
27 C 2 ZZ 0.000755 0.000052 0.064568 0.040194 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000036
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.000000 0.000014 0.001412 0.073771 -0.075460
32 H 3 S 0.000008 0.000609 0.008406 0.071874 -0.040375
33 H 4 S 0.000000 0.000014 0.001412 0.073771 0.075460
34 H 4 S 0.000008 0.000609 0.008406 0.071874 0.040375
6 7 8 9 10
-0.6528 -0.5402 -0.4355 0.1458 0.2499
1 O 1 S 0.001038 0.000000 0.000000 0.000000 0.000001
2 O 1 S -0.037495 0.000000 0.000000 0.000000 -0.000275
3 O 1 X 0.000000 0.000000 0.396420 0.000000 0.000000
4 O 1 Y 0.000000 0.342338 0.000000 -0.212483 0.000000
5 O 1 Z 0.380395 0.000000 0.000000 0.000000 -0.006482
6 O 1 S -0.048026 0.000000 0.000000 0.000000 0.001751
7 O 1 X 0.000000 0.000000 0.227240 0.000000 0.000000
8 O 1 Y 0.000000 0.291541 0.000000 -0.113852 0.000000
9 O 1 Z 0.191032 0.000000 0.000000 0.000000 0.000034
10 O 1 XX -0.016849 0.000000 0.000000 0.000000 -0.000852
11 O 1 YY -0.015889 0.000000 0.000000 0.000000 0.000202
12 O 1 ZZ -0.001876 0.000000 0.000000 0.000000 0.000220
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 -0.000930 0.000000 0.000000
15 O 1 YZ 0.000000 0.008710 0.000000 0.015729 0.000000
16 C 2 S -0.000128 0.000000 0.000000 0.000000 -0.000879
17 C 2 S 0.001264 0.000000 0.000000 0.000000 0.074473
18 C 2 X 0.000000 0.000000 -0.049145 0.000000 0.000000
19 C 2 Y 0.000000 0.182956 0.000000 0.257226 0.000000
20 C 2 Z -0.197760 0.000000 0.000000 0.000000 0.080543
21 C 2 S -0.012885 0.000000 0.000000 0.000000 0.057032
22 C 2 X 0.000000 0.000000 -0.027379 0.000000 0.000000
23 C 2 Y 0.000000 0.159646 0.000000 0.372256 0.000000
24 C 2 Z -0.010272 0.000000 0.000000 0.000000 0.009020
25 C 2 XX -0.000774 0.000000 0.000000 0.000000 0.011063
26 C 2 YY 0.000095 0.000000 0.000000 0.000000 0.064106
27 C 2 ZZ 0.003352 0.000000 0.000000 0.000000 0.038275
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.055428 0.000000 0.000000
30 C 2 YZ 0.000000 -0.014809 0.000000 0.028455 0.000000
31 H 3 S -0.021292 0.000000 0.077696 0.000000 -0.018741
32 H 3 S -0.019144 0.000000 0.044033 0.000000 -0.308655
33 H 4 S -0.021292 0.000000 -0.077696 0.000000 -0.018741
34 H 4 S -0.019144 0.000000 -0.044033 0.000000 -0.308655
11 12 13 14 15
0.3395 0.3750 0.7328 0.8282 0.8313
1 O 1 S 0.000000 -0.000163 0.000000 0.000126 0.000000
2 O 1 S 0.000000 0.085814 0.000000 -0.028250 0.000000
3 O 1 X -0.031542 0.000000 0.000000 0.000000 -0.092153
4 O 1 Y 0.000000 0.000000 -0.000110 0.000000 0.000000
5 O 1 Z 0.000000 0.023529 0.000000 -0.000714 0.000000
6 O 1 S 0.000000 0.003229 0.000000 0.019344 0.000000
7 O 1 X -0.001241 0.000000 0.000000 0.000000 0.041773
8 O 1 Y 0.000000 0.000000 0.014558 0.000000 0.000000
9 O 1 Z 0.000000 0.003785 0.000000 -0.004448 0.000000
10 O 1 XX 0.000000 0.007271 0.000000 -0.001603 0.000000
11 O 1 YY 0.000000 0.007561 0.000000 0.000867 0.000000
12 O 1 ZZ 0.000000 0.002678 0.000000 0.000042 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.025310 0.000000 0.000000 0.000000 0.002268
15 O 1 YZ 0.000000 0.000000 -0.020865 0.000000 0.000000
16 C 2 S 0.000000 0.000766 0.000000 -0.000474 0.000000
17 C 2 S 0.000000 -0.001139 0.000000 -0.046811 0.000000
18 C 2 X 0.271892 0.000000 0.000000 0.000000 -0.138858
19 C 2 Y 0.000000 0.000000 -0.513501 0.000000 0.000000
20 C 2 Z 0.000000 0.000498 0.000000 -0.033745 0.000000
21 C 2 S 0.000000 -0.124554 0.000000 0.319725 0.000000
22 C 2 X 0.016897 0.000000 0.000000 0.000000 0.633368
23 C 2 Y 0.000000 0.000000 0.448126 0.000000 0.000000
24 C 2 Z 0.000000 0.641843 0.000000 0.110323 0.000000
25 C 2 XX 0.000000 -0.028116 0.000000 -0.065615 0.000000
26 C 2 YY 0.000000 -0.022112 0.000000 0.047300 0.000000
27 C 2 ZZ 0.000000 0.044081 0.000000 -0.005186 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ -0.000117 0.000000 0.000000 0.000000 -0.020952
30 C 2 YZ 0.000000 0.000000 0.002840 0.000000 0.000000
31 H 3 S 0.002749 0.000009 0.000000 -0.131097 0.035132
32 H 3 S 0.323752 -0.001421 0.000000 0.026617 0.000182
33 H 4 S -0.002749 0.000009 0.000000 -0.131097 -0.035132
34 H 4 S -0.323752 -0.001421 0.000000 0.026617 -0.000182
16 17 18 19 20
0.9917 1.0930 1.0969 1.1425 1.2686
1 O 1 S -0.000827 0.000000 -0.000002 -0.000045 0.000000
2 O 1 S 0.033732 0.000000 0.062327 0.009818 0.000000
3 O 1 X 0.000000 0.014240 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.418343
5 O 1 Z 0.044621 0.000000 -0.312693 -0.006562 0.000000
6 O 1 S 0.000203 0.000000 -0.068266 -0.003842 0.000000
7 O 1 X 0.000000 0.009384 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.552834
9 O 1 Z 0.145496 0.000000 0.389413 0.027815 0.000000
10 O 1 XX 0.032850 0.000000 -0.000004 -0.000001 0.000000
11 O 1 YY 0.037047 0.000000 -0.000006 0.001300 0.000000
12 O 1 ZZ -0.158980 0.000000 0.002742 -0.001884 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 -0.054904 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.014369
16 C 2 S 0.000351 0.000000 -0.001698 0.000577 0.000000
17 C 2 S -0.096918 0.000000 0.009219 -0.192625 0.000000
18 C 2 X 0.000000 -0.202076 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.003978
20 C 2 Z 0.300212 0.000000 -0.008359 -0.083351 0.000000
21 C 2 S 0.018584 0.000000 -0.013477 0.172851 0.000000
22 C 2 X 0.000000 0.008514 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.010282
24 C 2 Z -0.044190 0.000000 0.002611 0.022633 0.000000
25 C 2 XX -0.047897 0.000000 0.008058 0.004995 0.000000
26 C 2 YY -0.014956 0.000000 0.034533 -0.021329 0.000000
27 C 2 ZZ 0.008439 0.000000 -0.036939 -0.030617 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.134260 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.000194
31 H 3 S -0.005926 -0.201488 -0.020707 0.156113 0.000000
32 H 3 S 0.001423 0.086823 0.004118 -0.053765 0.000000
33 H 4 S -0.005926 0.201488 -0.020707 0.156113 0.000000
34 H 4 S 0.001423 -0.086823 0.004118 -0.053765 0.000000
21 22 23 24 25
1.3341 1.6300 1.7715 1.8143 1.9693
1 O 1 S 0.000000 0.001030 0.000000 0.000000 -0.000024
2 O 1 S 0.000000 -0.274564 0.000000 0.000000 0.002648
3 O 1 X 0.271916 0.000000 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.025498 0.000000
5 O 1 Z 0.000000 -0.015356 0.000000 0.000000 -0.000029
6 O 1 S 0.000000 0.335930 0.000000 0.000000 -0.002561
7 O 1 X -0.546525 0.000000 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000998 0.000000
9 O 1 Z 0.000000 0.067777 0.000000 0.000000 -0.000208
10 O 1 XX 0.000000 0.098659 0.000000 0.000000 0.297023
11 O 1 YY 0.000000 0.054627 0.000000 0.000000 -0.413429
12 O 1 ZZ 0.000000 -0.033252 0.000000 0.000000 0.000879
13 O 1 XY 0.000000 0.000000 0.301378 0.000000 0.000000
14 O 1 XZ 0.060753 0.000000 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 -0.404096 0.000000
16 C 2 S 0.000000 -0.000056 0.000000 0.000000 -0.000061
17 C 2 S 0.000000 0.000560 0.000000 0.000000 -0.000673
18 C 2 X -0.016775 0.000000 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.019192 0.000000
20 C 2 Z 0.000000 -0.008868 0.000000 0.000000 0.000527
21 C 2 S 0.000000 -0.038464 0.000000 0.000000 0.022287
22 C 2 X 0.083240 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 -0.002598 0.000000
24 C 2 Z 0.000000 0.007449 0.000000 0.000000 0.002412
25 C 2 XX 0.000000 0.043769 0.000000 0.000000 0.090480
26 C 2 YY 0.000000 -0.002827 0.000000 0.000000 -0.120854
27 C 2 ZZ 0.000000 -0.013769 0.000000 0.000000 0.002065
28 C 2 XY 0.000000 0.000000 0.698622 0.000000 0.000000
29 C 2 XZ -0.015952 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.547617 0.000000
31 H 3 S 0.000000 0.000174 0.000000 0.000000 -0.021892
32 H 3 S 0.002419 -0.001348 0.000000 0.000000 0.000027
33 H 4 S 0.000000 0.000174 0.000000 0.000000 -0.021892
34 H 4 S -0.002419 -0.001348 0.000000 0.000000 0.000027
26 27 28 29 30
2.1989 2.2509 2.4695 2.6823 2.9074
1 O 1 S 0.000000 0.000000 0.000015 0.000016 0.000000
2 O 1 S 0.000000 0.000000 0.000673 -0.070741 0.000000
3 O 1 X 0.026268 0.000000 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.001228
5 O 1 Z 0.000000 0.000000 0.008152 -0.109446 0.000000
6 O 1 S 0.000000 0.000000 0.000137 0.001600 0.000000
7 O 1 X -0.024875 0.000000 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.026217
9 O 1 Z 0.000000 0.000000 -0.001797 0.032101 0.000000
10 O 1 XX 0.000000 0.000000 0.200229 -0.000006 0.000000
11 O 1 YY 0.000000 0.000000 -0.084347 -0.029732 0.000000
12 O 1 ZZ 0.000000 0.000000 -0.007988 0.034742 0.000000
13 O 1 XY 0.000000 0.698622 0.000000 0.000000 0.000000
14 O 1 XZ -0.451743 0.000000 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.536231
16 C 2 S 0.000000 0.000000 0.000384 -0.000679 0.000000
17 C 2 S 0.000000 0.000000 -0.000003 0.000072 0.000000
18 C 2 X 0.042615 0.000000 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.023147
20 C 2 Z 0.000000 0.000000 -0.000563 -0.007732 0.000000
21 C 2 S 0.000000 0.000000 -0.019372 0.000915 0.000000
22 C 2 X 0.038698 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.007092
24 C 2 Z 0.000000 0.000000 -0.000228 -0.018538 0.000000
25 C 2 XX 0.000000 0.000000 -0.154556 -0.274039 0.000000
26 C 2 YY 0.000000 0.000000 0.416536 -0.037327 0.000000
27 C 2 ZZ 0.000000 0.000000 -0.033019 0.359905 0.000000
28 C 2 XY 0.000000 -0.301378 0.000000 0.000000 0.000000
29 C 2 XZ 0.251513 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.406085
31 H 3 S 0.081556 0.000000 0.035106 0.011140 0.000000
32 H 3 S -0.000588 0.000000 -0.000895 -0.000064 0.000000
33 H 4 S -0.081556 0.000000 0.035106 0.011140 0.000000
34 H 4 S 0.000588 0.000000 -0.000895 -0.000064 0.000000
31 32 33 34
3.0355 3.3200 4.1222 4.4812
1 O 1 S 0.000000 0.000063 -0.008728 -0.000064
2 O 1 S 0.000000 -0.007535 0.065146 0.001923
3 O 1 X 0.003188 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.000000
5 O 1 Z 0.000000 0.023538 -0.005131 0.005210
6 O 1 S 0.000000 0.069522 0.245259 0.013867
7 O 1 X 0.015340 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000000
9 O 1 Z 0.000000 0.050363 0.002501 0.008979
10 O 1 XX 0.000000 -0.040976 -0.234142 -0.001464
11 O 1 YY 0.000000 -0.046596 -0.236578 -0.003422
12 O 1 ZZ 0.000000 0.474339 -0.182760 0.001201
13 O 1 XY 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.396761 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 -0.000541 0.000040 -0.005676
17 C 2 S 0.000000 -0.099785 -0.000729 0.293639
18 C 2 X -0.006630 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000
20 C 2 Z 0.000000 0.130559 -0.005519 0.005340
21 C 2 S 0.000000 -0.006557 -0.004820 0.033090
22 C 2 X -0.000846 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 -0.000220 -0.000170 0.001325
25 C 2 XX 0.000000 0.001754 0.001057 -0.183532
26 C 2 YY 0.000000 0.007406 0.004268 -0.157416
27 C 2 ZZ 0.000000 -0.039740 0.003000 -0.276045
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.521741 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.025918 0.000222 0.000051 0.002333
32 H 3 S -0.001828 -0.000030 0.000025 -0.001571
33 H 4 S -0.025918 0.000222 0.000051 0.002333
34 H 4 S 0.001828 -0.000030 0.000025 -0.001571
------------------------
LOWDIN BOND ORDER MATRIX
------------------------
1 2 3 4 5
1 O 1 S 1.977789
2 O 1 S 0.109810 0.713112
3 O 1 X 0.000000 0.000000 1.121387
4 O 1 Y 0.000000 0.000000 0.000000 0.684676
5 O 1 Z 0.009283 -0.136955 0.000000 0.000000 0.877072
6 O 1 S 0.049538 0.568277 0.000000 0.000000 -0.171040
7 O 1 X 0.000000 0.000000 0.896589 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.631841 0.000000
9 O 1 Z 0.018458 -0.166075 0.000000 0.000000 0.657472
10 O 1 XX -0.092512 0.334069 0.000000 0.000000 -0.112338
11 O 1 YY -0.093006 0.333232 0.000000 0.000000 -0.106761
12 O 1 ZZ -0.101282 0.345644 0.000000 0.000000 0.023857
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.031019 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 0.109212 0.000000
16 C 2 S 0.003350 -0.038181 0.000000 0.000000 -0.068336
17 C 2 S -0.013327 0.052971 0.000000 0.000000 0.236909
18 C 2 X 0.000000 0.000000 0.143615 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.500531 0.000000
20 C 2 Z 0.020113 -0.216162 0.000000 0.000000 -0.560516
21 C 2 S -0.003122 0.138100 0.000000 0.000000 0.043670
22 C 2 X 0.000000 0.000000 0.145959 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.467558 0.000000
24 C 2 Z -0.002601 -0.318051 0.000000 0.000000 -0.110420
25 C 2 XX -0.014752 -0.004354 0.000000 0.000000 0.092373
26 C 2 YY -0.016702 0.009895 0.000000 0.000000 0.112766
27 C 2 ZZ 0.018400 0.140576 0.000000 0.000000 0.227161
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.291581 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 -0.142403 0.000000
31 H 3 S 0.006203 -0.035953 0.128324 0.000000 -0.079553
32 H 3 S -0.000936 0.016792 0.101360 0.000000 -0.051734
33 H 4 S 0.006203 -0.035953 -0.128324 0.000000 -0.079553
34 H 4 S -0.000936 0.016792 -0.101360 0.000000 -0.051734
6 7 8 9 10
6 O 1 S 0.468981
7 O 1 X 0.000000 0.721725
8 O 1 Y 0.000000 0.000000 0.583082
9 O 1 Z -0.159809 0.000000 0.000000 0.530564
10 O 1 XX 0.273347 0.000000 0.000000 -0.113415 0.169835
11 O 1 YY 0.272371 0.000000 0.000000 -0.109116 0.169184
12 O 1 ZZ 0.278062 0.000000 0.000000 -0.003879 0.168082
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.033535 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.100784 0.000000 0.000000
16 C 2 S 0.019566 0.000000 0.000000 0.061921 -0.028562
17 C 2 S 0.080827 0.000000 0.000000 0.261667 0.019157
18 C 2 X 0.000000 0.169941 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.461906 0.000000 0.000000
20 C 2 Z -0.089451 0.000000 0.000000 -0.327566 -0.066646
21 C 2 S 0.161741 0.000000 0.000000 0.110863 0.069598
22 C 2 X 0.000000 0.161805 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.431478 0.000000 0.000000
24 C 2 Z -0.211733 0.000000 0.000000 -0.003914 -0.138476
25 C 2 XX 0.029021 0.000000 0.000000 0.129708 -0.000270
26 C 2 YY 0.027853 0.000000 0.000000 0.126061 0.003825
27 C 2 ZZ 0.126550 0.000000 0.000000 0.206013 0.057163
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.220054 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 -0.131414 0.000000 0.000000
31 H 3 S 0.018444 0.064919 0.000000 0.009853 -0.006868
32 H 3 S 0.060777 0.053160 0.000000 0.030462 0.016866
33 H 4 S 0.018444 -0.064919 0.000000 0.009853 -0.006868
34 H 4 S 0.060777 -0.053160 0.000000 0.030462 0.016866
11 12 13 14 15
11 O 1 YY 0.168568
12 O 1 ZZ 0.168338 0.196582
13 O 1 XY 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.000000 0.016524
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.017420
16 C 2 S -0.028704 0.073264 0.000000 0.000000 0.000000
17 C 2 S 0.021064 0.082915 0.000000 0.000000 0.000000
18 C 2 X 0.000000 0.000000 0.000000 0.102838 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.079839
20 C 2 Z -0.069966 -0.160384 0.000000 0.000000 0.000000
21 C 2 S 0.070280 0.102150 0.000000 0.000000 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.084948 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.074580
24 C 2 Z -0.139000 -0.166549 0.000000 0.000000 0.000000
25 C 2 XX 0.000592 0.022885 0.000000 0.000000 0.000000
26 C 2 YY 0.004744 0.028852 0.000000 0.000000 0.000000
27 C 2 ZZ 0.058847 0.107825 0.000000 0.000000 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.015388 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.022715
31 H 3 S -0.007095 -0.013641 0.000000 -0.064042 0.000000
32 H 3 S 0.016842 0.020068 0.000000 -0.047208 0.000000
33 H 4 S -0.007095 -0.013641 0.000000 0.064042 0.000000
34 H 4 S 0.016842 0.020068 0.000000 0.047208 0.000000
16 17 18 19 20
16 C 2 S 1.975634
17 C 2 S 0.117064 0.366708
18 C 2 X 0.000000 0.000000 0.642309
19 C 2 Y 0.000000 0.000000 0.000000 0.365912
20 C 2 Z 0.017461 0.024537 0.000000 0.000000 0.668369
21 C 2 S 0.054600 0.326586 0.000000 0.000000 0.133925
22 C 2 X 0.000000 0.000000 0.529298 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.341808 0.000000
24 C 2 Z -0.018879 0.088530 0.000000 0.000000 0.351760
25 C 2 XX -0.050469 0.234695 0.000000 0.000000 0.102774
26 C 2 YY -0.038599 0.183819 0.000000 0.000000 0.034590
27 C 2 ZZ -0.065822 0.260216 0.000000 0.000000 -0.082034
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.110669 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 -0.104104 0.000000
31 H 3 S -0.048083 0.192787 -0.410123 0.000000 0.250697
32 H 3 S -0.014742 0.220709 -0.302631 0.000000 0.213994
33 H 4 S -0.048083 0.192787 0.410123 0.000000 0.250697
34 H 4 S -0.014742 0.220709 0.302631 0.000000 0.213994
21 22 23 24 25
21 C 2 S 0.336548
22 C 2 X 0.000000 0.436870
23 C 2 Y 0.000000 0.000000 0.319291
24 C 2 Z 0.094358 0.000000 0.000000 0.278078
25 C 2 XX 0.224466 0.000000 0.000000 0.109612 0.170138
26 C 2 YY 0.167724 0.000000 0.000000 0.062557 0.127204
27 C 2 ZZ 0.232020 0.000000 0.000000 -0.007392 0.161770
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.083179 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 -0.097246 0.000000 0.000000
31 H 3 S 0.216928 -0.332387 0.000000 0.169009 0.161578
32 H 3 S 0.242106 -0.245099 0.000000 0.142210 0.172064
33 H 4 S 0.216928 0.332387 0.000000 0.169009 0.161578
34 H 4 S 0.242106 0.245099 0.000000 0.142210 0.172064
26 27 28 29 30
26 C 2 YY 0.098061
27 C 2 ZZ 0.133208 0.217839
28 C 2 XY 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.110929
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.029618
31 H 3 S 0.110047 0.111183 0.000000 -0.134559 0.000000
32 H 3 S 0.120853 0.138580 0.000000 -0.101228 0.000000
33 H 4 S 0.110047 0.111183 0.000000 0.134559 0.000000
34 H 4 S 0.120853 0.138580 0.000000 0.101228 0.000000
31 32 33 34
31 H 3 S 0.499292
32 H 3 S 0.420465 0.368896
33 H 4 S -0.113333 -0.034286 0.499292
34 H 4 S -0.034286 0.031265 0.420465 0.368896
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
AO MULLIKEN POPULATIONS IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.989069 0.000000 0.005174 0.000865 0.000000
2 0.010519 0.000008 0.704145 0.123766 0.000000
3 0.000000 0.000000 0.000000 0.000000 0.362292
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 0.000004 0.000020 0.082465 0.070438 0.000000
6 0.001663 -0.000173 0.629074 0.093063 0.000000
7 0.000000 0.000000 0.000000 0.000000 0.249435
8 0.000000 0.000000 0.000000 0.000000 0.000000
9 0.000000 -0.000421 0.027987 0.070345 0.000000
10 -0.000321 -0.000001 -0.001191 0.001691 0.000000
11 -0.000347 0.000001 -0.000370 0.000094 0.000000
12 -0.000285 -0.000014 0.028143 -0.002001 0.000000
13 0.000000 0.000000 0.000000 0.000000 0.000000
14 0.000000 0.000000 0.000000 0.000000 0.009260
15 0.000000 0.000000 0.000000 0.000000 0.000000
16 0.000000 1.990930 0.002147 0.003468 0.000000
17 0.000020 0.012746 0.238360 0.441552 0.000000
18 0.000000 0.000000 0.000000 0.000000 0.627595
19 0.000000 0.000000 0.000000 0.000000 0.000000
20 -0.000024 0.000001 0.175314 0.158294 0.000000
21 -0.000042 -0.002791 0.100244 0.401055 0.000000
22 0.000000 0.000000 0.000000 0.000000 0.251692
23 0.000000 0.000000 0.000000 0.000000 0.000000
24 -0.000117 0.000001 -0.013772 0.095182 0.000000
25 0.000000 -0.000397 -0.011292 0.033901 0.000000
26 0.000000 -0.000506 -0.011996 -0.012182 0.000000
27 -0.000131 -0.000214 0.041883 0.000712 0.000000
28 0.000000 0.000000 0.000000 0.000000 0.000000
29 0.000000 0.000000 0.000000 0.000000 -0.000181
30 0.000000 0.000000 0.000000 0.000000 0.000000
31 0.000000 -0.000013 0.005715 0.179895 0.162243
32 -0.000004 0.000417 -0.003874 0.079983 0.087710
33 0.000000 -0.000013 0.005715 0.179895 0.162243
34 -0.000004 0.000417 -0.003874 0.079983 0.087710
6 7 8
2.000000 2.000000 2.000000
1 0.000476 0.000000 0.000000
2 0.080437 0.000000 0.000000
3 0.000000 0.000000 0.798601
4 0.000000 0.730651 0.000000
5 0.788407 0.000000 0.000000
6 0.196996 0.000000 0.000000
7 0.000000 0.000000 0.459366
8 0.000000 0.567886 0.000000
9 0.325578 0.000000 0.000000
10 0.003770 0.000000 0.000000
11 0.002628 0.000000 0.000000
12 -0.007073 0.000000 0.000000
13 0.000000 0.000000 0.000000
14 0.000000 0.000000 -0.001983
15 0.000000 0.015563 0.000000
16 0.000067 0.000000 0.000000
17 0.003198 0.000000 0.000000
18 0.000000 0.000000 0.115958
19 0.000000 0.399667 0.000000
20 0.409695 0.000000 0.000000
21 0.016663 0.000000 0.000000
22 0.000000 0.000000 0.028898
23 0.000000 0.268342 0.000000
24 0.024572 0.000000 0.000000
25 0.002954 0.000000 0.000000
26 -0.000155 0.000000 0.000000
27 0.002239 0.000000 0.000000
28 0.000000 0.000000 0.000000
29 0.000000 0.000000 0.053911
30 0.000000 0.017891 0.000000
31 0.041479 0.000000 0.151801
32 0.033296 0.000000 0.120824
33 0.041479 0.000000 0.151801
34 0.033296 0.000000 0.120824
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000303 -0.000579 1.475428 0.358260 0.620986
2 -0.000295 1.999770 0.520890 1.121983 0.879106
3 -0.000004 0.000404 0.001841 0.259879 0.249954
4 -0.000004 0.000404 0.001841 0.259879 0.249954
6 7 8
2.000000 2.000000 2.000000
1 1.391219 1.314100 1.255984
2 0.459233 0.685900 0.198767
3 0.074774 0.000000 0.272625
4 0.074774 0.000000 0.272625
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99558 1.97779
2 O 1 S 0.91887 0.71311
3 O 1 X 1.16089 1.12139
4 O 1 Y 0.73065 0.68468
5 O 1 Z 0.94133 0.87707
6 O 1 S 0.92062 0.46898
7 O 1 X 0.70880 0.72172
8 O 1 Y 0.56789 0.58308
9 O 1 Z 0.42349 0.53056
10 O 1 XX 0.00395 0.16984
11 O 1 YY 0.00201 0.16857
12 O 1 ZZ 0.01877 0.19658
13 O 1 XY 0.00000 0.00000
14 O 1 XZ 0.00728 0.01652
15 O 1 YZ 0.01556 0.01742
16 C 2 S 1.99661 1.97563
17 C 2 S 0.69588 0.36671
18 C 2 X 0.74355 0.64231
19 C 2 Y 0.39967 0.36591
20 C 2 Z 0.74328 0.66837
21 C 2 S 0.51513 0.33655
22 C 2 X 0.28059 0.43687
23 C 2 Y 0.26834 0.31929
24 C 2 Z 0.10587 0.27808
25 C 2 XX 0.02517 0.17014
26 C 2 YY -0.02484 0.09806
27 C 2 ZZ 0.04449 0.21784
28 C 2 XY 0.00000 0.00000
29 C 2 XZ 0.05373 0.11093
30 C 2 YZ 0.01789 0.02962
31 H 3 S 0.54112 0.49929
32 H 3 S 0.31835 0.36890
33 H 4 S 0.54112 0.49929
34 H 4 S 0.31835 0.36890
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 7.9815093
2 0.5432593 4.5707650
3 -0.0545336 0.3756646 0.6128389
4 -0.0545336 0.3756646 -0.0744974 0.6128389
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.415701 -0.415701 8.247317 -0.247317
2 C 5.865354 0.134646 6.016305 -0.016305
3 H 0.859472 0.140528 0.868189 0.131811
4 H 0.859472 0.140528 0.868189 0.131811
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.184 1.937 2 3 1.092 0.914 2 4 1.092 0.914
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 1.960 1.960 0.000
2 C 3.764 3.764 0.000
3 H 0.925 0.925 0.000
4 H 0.925 0.925 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.013617 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 2.666226 2.666226
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.02 , TOTAL = 3.9 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.14%, TOTAL = 91.55%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.14%, TOTAL = 91.57%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -113.8663312559
0.000000000E+00 0.000000000E+00 1.987954188E-05 0.000000000E+00 0.000000000E+00
-2.389293350E-05-1.053883302E-06 0.000000000E+00 2.006695914E-06 1.053883302E-06
0.000000000E+00 2.006695914E-06
0.000000000E+00 1.893235662E-17 2.666226035E+00
......END OF GEOMETRY SEARCH......
CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 91.57%
1056917 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 13:33:37 LT 7-APR-2004
hcho
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
O 8.0 0.0000000000 0.0000000000 -0.5849339880
C 6.0 0.0000000000 0.0000000000 0.5994032184
H 1.0 0.9241385033 0.0000000000 1.1804524311
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
O 8.0 0.0000000000 0.0000000000 -0.5849339880
C 6.0 0.0000000000 0.0000000000 0.5994032184
H 1.0 -0.9241385033 0.0000000000 1.1804524311
H 1.0 0.9241385033 0.0000000000 1.1804524311
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
O
C 1 1.1843372
H 2 1.0916273 1 122.1595008
H 2 1.0916273 1 122.1595008 3 180.0000000 0
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
O C H H
1 O 0.0000000 1.1843372 * 1.9926418 * 1.9926418 *
2 C 1.1843372 * 0.0000000 1.0916273 * 1.0916273 *
3 H 1.9926418 * 1.0916273 * 0.0000000 1.8482770 *
4 H 1.9926418 * 1.0916273 * 1.8482770 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 31.7995027232
ELECTRONIC ENERGY = -145.6658339792
TOTAL ENERGY = -113.8663312559
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-20.5831 -11.3367 -1.4173 -0.8683 -0.6974
A1 A1 A1 A1 B1
1 O 1 S 0.994683 -0.000460 -0.196585 0.087550 0.000000
2 O 1 S 0.021042 0.000318 0.438861 -0.199989 0.000000
3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.349044
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 1 Z 0.001664 0.000367 0.144710 0.144531 0.000000
6 O 1 S 0.004671 -0.001127 0.364694 -0.268266 0.000000
7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.196514
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 1 Z 0.000085 -0.001279 0.044021 0.068659 0.000000
10 O 1 XX -0.003912 -0.000113 -0.001017 -0.004100 0.000000
11 O 1 YY -0.004251 0.000141 -0.000315 -0.000222 0.000000
12 O 1 ZZ -0.003469 -0.000057 0.019829 0.008024 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.025894
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.000001 0.995620 -0.114692 -0.160600 0.000000
17 C 2 S 0.000378 0.027028 0.216628 0.334684 0.000000
18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.411662
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Z 0.000230 -0.000800 -0.184874 0.192078 0.000000
21 C 2 S -0.000375 -0.007119 0.079975 0.312161 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.151991
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000579 -0.001657 0.013188 0.082680 0.000000
25 C 2 XX -0.000042 -0.002186 -0.015980 0.028645 0.000000
26 C 2 YY 0.000009 -0.002805 -0.017666 -0.012960 0.000000
27 C 2 ZZ -0.000874 -0.001172 0.033972 0.000776 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.010388
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S -0.000015 -0.000176 0.027961 0.179254 -0.180052
32 H 3 S -0.000148 0.002114 -0.006889 0.065670 -0.116049
33 H 4 S -0.000015 -0.000176 0.027961 0.179254 0.180052
34 H 4 S -0.000148 0.002114 -0.006889 0.065670 0.116049
6 7 8 9 10
-0.6528 -0.5402 -0.4355 0.1458 0.2499
A1 B2 B1 B2 A1
1 O 1 S 0.071717 0.000000 0.000000 0.000000 0.001333
2 O 1 S -0.160103 0.000000 0.000000 0.000000 -0.016723
3 O 1 X 0.000000 0.000000 0.546634 0.000000 0.000000
4 O 1 Y 0.000000 0.493442 0.000000 -0.380204 0.000000
5 O 1 Z 0.512876 0.000000 0.000000 0.000000 -0.059363
6 O 1 S -0.332872 0.000000 0.000000 0.000000 0.089037
7 O 1 X 0.000000 0.000000 0.433159 0.000000 0.000000
8 O 1 Y 0.000000 0.348657 0.000000 -0.543120 0.000000
9 O 1 Z 0.282514 0.000000 0.000000 0.000000 -0.065515
10 O 1 XX -0.008359 0.000000 0.000000 0.000000 -0.009719
11 O 1 YY -0.006006 0.000000 0.000000 0.000000 0.001849
12 O 1 ZZ 0.034940 0.000000 0.000000 0.000000 -0.002746
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.018452 0.000000 0.000000
15 O 1 YZ 0.000000 0.042698 0.000000 -0.003702 0.000000
16 C 2 S -0.021266 0.000000 0.000000 0.000000 -0.122785
17 C 2 S 0.064788 0.000000 0.000000 0.000000 0.145931
18 C 2 X 0.000000 0.000000 -0.205873 0.000000 0.000000
19 C 2 Y 0.000000 0.329293 0.000000 0.397472 0.000000
20 C 2 Z -0.372441 0.000000 0.000000 0.000000 0.215209
21 C 2 S -0.045803 0.000000 0.000000 0.000000 2.001109
22 C 2 X 0.000000 0.000000 -0.057466 0.000000 0.000000
23 C 2 Y 0.000000 0.200599 0.000000 0.734448 0.000000
24 C 2 Z -0.078966 0.000000 0.000000 0.000000 0.769972
25 C 2 XX -0.027291 0.000000 0.000000 0.000000 -0.010603
26 C 2 YY -0.006306 0.000000 0.000000 0.000000 -0.002655
27 C 2 ZZ 0.016528 0.000000 0.000000 0.000000 -0.005425
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.063983 0.000000 0.000000
30 C 2 YZ 0.000000 -0.037284 0.000000 0.033222 0.000000
31 H 3 S -0.090592 0.000000 0.192895 0.000000 -0.042062
32 H 3 S -0.072367 0.000000 0.243614 0.000000 -1.483143
33 H 4 S -0.090592 0.000000 -0.192895 0.000000 -0.042062
34 H 4 S -0.072367 0.000000 -0.243614 0.000000 -1.483143
11 12 13 14 15
0.3395 0.3750 0.7328 0.8282 0.8313
B1 A1 B2 A1 B1
1 O 1 S 0.000000 -0.109901 0.000000 0.017901 0.000000
2 O 1 S 0.000000 0.021388 0.000000 -0.255473 0.000000
3 O 1 X -0.140977 0.000000 0.000000 0.000000 -0.317031
4 O 1 Y 0.000000 0.000000 -0.007036 0.000000 0.000000
5 O 1 Z 0.000000 0.131211 0.000000 -0.005932 0.000000
6 O 1 S 0.000000 2.421712 0.000000 0.193967 0.000000
7 O 1 X -0.426969 0.000000 0.000000 0.000000 -0.295524
8 O 1 Y 0.000000 0.000000 -0.075124 0.000000 0.000000
9 O 1 Z 0.000000 0.938079 0.000000 -0.246423 0.000000
10 O 1 XX 0.000000 -0.085613 0.000000 -0.090467 0.000000
11 O 1 YY 0.000000 -0.088099 0.000000 -0.036089 0.000000
12 O 1 ZZ 0.000000 0.000194 0.000000 -0.058295 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.005132 0.000000 0.000000 0.000000 -0.038419
15 O 1 YZ 0.000000 0.000000 -0.092481 0.000000 0.000000
16 C 2 S 0.000000 0.043391 0.000000 -0.069707 0.000000
17 C 2 S 0.000000 0.008437 0.000000 -0.807899 0.000000
18 C 2 X 0.442877 0.000000 0.000000 0.000000 -0.754662
19 C 2 Y 0.000000 0.000000 -1.068091 0.000000 0.000000
20 C 2 Z 0.000000 0.049363 0.000000 -0.397688 0.000000
21 C 2 S 0.000000 -1.842903 0.000000 2.256236 0.000000
22 C 2 X 1.600658 0.000000 0.000000 0.000000 2.376203
23 C 2 Y 0.000000 0.000000 1.098276 0.000000 0.000000
24 C 2 Z 0.000000 2.086552 0.000000 0.885946 0.000000
25 C 2 XX 0.000000 -0.014190 0.000000 -0.212536 0.000000
26 C 2 YY 0.000000 -0.001496 0.000000 0.054107 0.000000
27 C 2 ZZ 0.000000 -0.003120 0.000000 -0.095323 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.006191 0.000000 0.000000 0.000000 -0.059357
30 C 2 YZ 0.000000 0.000000 0.013194 0.000000 0.000000
31 H 3 S -0.033227 -0.002952 0.000000 -0.567660 0.346433
32 H 3 S 1.785617 -0.123714 0.000000 -0.411276 0.954733
33 H 4 S 0.033227 -0.002952 0.000000 -0.567660 -0.346433
34 H 4 S -1.785617 -0.123714 0.000000 -0.411276 -0.954733
16 17 18
0.9917 1.0930 1.0969
A1 B1 A1
1 O 1 S -0.054761 0.000000 0.027026
2 O 1 S 0.255684 0.000000 0.481393
3 O 1 X 0.000000 0.139388 0.000000
4 O 1 Y 0.000000 0.000000 0.000000
5 O 1 Z 0.204499 0.000000 -0.749925
6 O 1 S -0.124519 0.000000 -0.697327
7 O 1 X 0.000000 -0.024207 0.000000
8 O 1 Y 0.000000 0.000000 0.000000
9 O 1 Z 0.689281 0.000000 1.048906
10 O 1 XX 0.112367 0.000000 0.175597
11 O 1 YY 0.122656 0.000000 0.180279
12 O 1 ZZ -0.153178 0.000000 0.382944
13 O 1 XY 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 -0.146035 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000
16 C 2 S 0.031878 0.000000 -0.081125
17 C 2 S -0.858145 0.000000 0.129378
18 C 2 X 0.000000 -0.762690 0.000000
19 C 2 Y 0.000000 0.000000 0.000000
20 C 2 Z 0.931549 0.000000 0.101315
21 C 2 S 0.438383 0.000000 -0.723189
22 C 2 X 0.000000 0.971598 0.000000
23 C 2 Y 0.000000 0.000000 0.000000
24 C 2 Z -0.474193 0.000000 -0.049209
25 C 2 XX -0.144452 0.000000 0.067928
26 C 2 YY -0.073150 0.000000 0.151490
27 C 2 ZZ 0.104751 0.000000 -0.324804
28 C 2 XY 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.213087 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000
31 H 3 S -0.116980 -0.730801 -0.203527
32 H 3 S 0.039413 1.204836 0.330090
33 H 4 S -0.116980 0.730801 -0.203527
34 H 4 S 0.039413 -1.204836 0.330090
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -218.2692216337
TWO ELECTRON ENERGY = 72.6033876545
NUCLEAR REPULSION ENERGY = 31.7995027232
------------------
TOTAL ENERGY = -113.8663312559
ELECTRON-ELECTRON POTENTIAL ENERGY = 72.6033876545
NUCLEUS-ELECTRON POTENTIAL ENERGY = -331.9046147746
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 31.7995027232
------------------
TOTAL POTENTIAL ENERGY = -227.5017243969
TOTAL KINETIC ENERGY = 113.6353931409
VIRIAL RATIO (V/T) = 2.0020322728
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -73.0624524852
BARE H ENERGY= -218.2692216337
ELECTRONIC ENERGY = -145.6658370595
KINETIC ENERGY= 113.6353931409
N-N REPULSION= 31.7995027232
TOTAL ENERGY= -113.8663343362
SIGMA PART(1+2)= -136.4395371073
(K,V1,2)= 110.1472984606 -311.0442901763 64.4574546084
PI PART(1+2)= -9.2262999522
(K,V1,2)= 3.4880946803 -20.8603245984 8.1459299659
SIGMA SKELETON, ERROR= -104.6400343840 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
-----------------------------------------
LOWDIN ORBITAL (VO(I,J)**2)*SIGN(VO(I,J))
-----------------------------------------
1 2 3 4 5
-20.5831 -11.3367 -1.4173 -0.8683 -0.6974
1 O 1 S 0.973527 -0.000002 -0.012477 0.001851 0.000000
2 O 1 S 0.016503 -0.000035 0.245477 -0.057047 0.000000
3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.164273
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 1 Z -0.000004 0.000006 0.032564 0.025566 0.000000
6 O 1 S 0.006985 0.000638 0.159389 -0.019453 0.000000
7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.133622
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 1 Z -0.000003 0.004768 0.013946 0.055534 0.000000
10 O 1 XX -0.000125 -0.000078 0.054729 -0.013136 0.000000
11 O 1 YY -0.000131 -0.000074 0.055374 -0.012816 0.000000
12 O 1 ZZ -0.000164 0.002593 0.085637 -0.008021 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.007333
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.000001 0.972120 -0.006073 -0.009495 0.000000
17 C 2 S 0.000013 0.012486 0.053739 0.115853 0.000000
18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.272010
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Z -0.000266 0.000073 -0.069075 0.067011 0.000000
21 C 2 S 0.000255 0.005673 0.056861 0.092600 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.191056
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 2 Z -0.001202 0.000000 -0.045618 0.081947 0.000000
25 C 2 XX -0.000027 0.000090 0.013150 0.071029 0.000000
26 C 2 YY -0.000024 0.000066 0.011687 0.037158 0.000000
27 C 2 ZZ 0.000755 0.000052 0.064568 0.040194 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000036
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.000000 0.000014 0.001412 0.073771 -0.075460
32 H 3 S 0.000008 0.000609 0.008406 0.071874 -0.040375
33 H 4 S 0.000000 0.000014 0.001412 0.073771 0.075460
34 H 4 S 0.000008 0.000609 0.008406 0.071874 0.040375
6 7 8 9 10
-0.6528 -0.5402 -0.4355 0.1458 0.2499
1 O 1 S 0.001038 0.000000 0.000000 0.000000 0.000001
2 O 1 S -0.037495 0.000000 0.000000 0.000000 -0.000275
3 O 1 X 0.000000 0.000000 0.396420 0.000000 0.000000
4 O 1 Y 0.000000 0.342338 0.000000 -0.212483 0.000000
5 O 1 Z 0.380395 0.000000 0.000000 0.000000 -0.006482
6 O 1 S -0.048026 0.000000 0.000000 0.000000 0.001751
7 O 1 X 0.000000 0.000000 0.227240 0.000000 0.000000
8 O 1 Y 0.000000 0.291541 0.000000 -0.113852 0.000000
9 O 1 Z 0.191032 0.000000 0.000000 0.000000 0.000034
10 O 1 XX -0.016849 0.000000 0.000000 0.000000 -0.000852
11 O 1 YY -0.015889 0.000000 0.000000 0.000000 0.000202
12 O 1 ZZ -0.001876 0.000000 0.000000 0.000000 0.000220
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 -0.000930 0.000000 0.000000
15 O 1 YZ 0.000000 0.008710 0.000000 0.015729 0.000000
16 C 2 S -0.000128 0.000000 0.000000 0.000000 -0.000879
17 C 2 S 0.001264 0.000000 0.000000 0.000000 0.074473
18 C 2 X 0.000000 0.000000 -0.049145 0.000000 0.000000
19 C 2 Y 0.000000 0.182956 0.000000 0.257226 0.000000
20 C 2 Z -0.197760 0.000000 0.000000 0.000000 0.080543
21 C 2 S -0.012885 0.000000 0.000000 0.000000 0.057032
22 C 2 X 0.000000 0.000000 -0.027379 0.000000 0.000000
23 C 2 Y 0.000000 0.159646 0.000000 0.372256 0.000000
24 C 2 Z -0.010272 0.000000 0.000000 0.000000 0.009020
25 C 2 XX -0.000774 0.000000 0.000000 0.000000 0.011063
26 C 2 YY 0.000095 0.000000 0.000000 0.000000 0.064106
27 C 2 ZZ 0.003352 0.000000 0.000000 0.000000 0.038275
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.055428 0.000000 0.000000
30 C 2 YZ 0.000000 -0.014809 0.000000 0.028455 0.000000
31 H 3 S -0.021292 0.000000 0.077696 0.000000 -0.018741
32 H 3 S -0.019144 0.000000 0.044033 0.000000 -0.308655
33 H 4 S -0.021292 0.000000 -0.077696 0.000000 -0.018741
34 H 4 S -0.019144 0.000000 -0.044033 0.000000 -0.308655
11 12 13 14 15
0.3395 0.3750 0.7328 0.8282 0.8313
1 O 1 S 0.000000 -0.000163 0.000000 0.000126 0.000000
2 O 1 S 0.000000 0.085814 0.000000 -0.028250 0.000000
3 O 1 X -0.031542 0.000000 0.000000 0.000000 -0.092153
4 O 1 Y 0.000000 0.000000 -0.000110 0.000000 0.000000
5 O 1 Z 0.000000 0.023529 0.000000 -0.000714 0.000000
6 O 1 S 0.000000 0.003229 0.000000 0.019344 0.000000
7 O 1 X -0.001241 0.000000 0.000000 0.000000 0.041773
8 O 1 Y 0.000000 0.000000 0.014558 0.000000 0.000000
9 O 1 Z 0.000000 0.003785 0.000000 -0.004448 0.000000
10 O 1 XX 0.000000 0.007271 0.000000 -0.001603 0.000000
11 O 1 YY 0.000000 0.007561 0.000000 0.000867 0.000000
12 O 1 ZZ 0.000000 0.002678 0.000000 0.000042 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.025310 0.000000 0.000000 0.000000 0.002268
15 O 1 YZ 0.000000 0.000000 -0.020865 0.000000 0.000000
16 C 2 S 0.000000 0.000766 0.000000 -0.000474 0.000000
17 C 2 S 0.000000 -0.001139 0.000000 -0.046811 0.000000
18 C 2 X 0.271892 0.000000 0.000000 0.000000 -0.138858
19 C 2 Y 0.000000 0.000000 -0.513501 0.000000 0.000000
20 C 2 Z 0.000000 0.000498 0.000000 -0.033745 0.000000
21 C 2 S 0.000000 -0.124554 0.000000 0.319725 0.000000
22 C 2 X 0.016897 0.000000 0.000000 0.000000 0.633368
23 C 2 Y 0.000000 0.000000 0.448126 0.000000 0.000000
24 C 2 Z 0.000000 0.641843 0.000000 0.110323 0.000000
25 C 2 XX 0.000000 -0.028116 0.000000 -0.065615 0.000000
26 C 2 YY 0.000000 -0.022112 0.000000 0.047300 0.000000
27 C 2 ZZ 0.000000 0.044081 0.000000 -0.005186 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ -0.000117 0.000000 0.000000 0.000000 -0.020952
30 C 2 YZ 0.000000 0.000000 0.002840 0.000000 0.000000
31 H 3 S 0.002749 0.000009 0.000000 -0.131097 0.035132
32 H 3 S 0.323752 -0.001421 0.000000 0.026617 0.000182
33 H 4 S -0.002749 0.000009 0.000000 -0.131097 -0.035132
34 H 4 S -0.323752 -0.001421 0.000000 0.026617 -0.000182
16 17 18 19 20
0.9917 1.0930 1.0969 1.1425 1.2686
1 O 1 S -0.000827 0.000000 -0.000002 -0.000045 0.000000
2 O 1 S 0.033732 0.000000 0.062327 0.009818 0.000000
3 O 1 X 0.000000 0.014240 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.418343
5 O 1 Z 0.044621 0.000000 -0.312693 -0.006562 0.000000
6 O 1 S 0.000203 0.000000 -0.068266 -0.003842 0.000000
7 O 1 X 0.000000 0.009384 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.552834
9 O 1 Z 0.145496 0.000000 0.389413 0.027815 0.000000
10 O 1 XX 0.032850 0.000000 -0.000004 -0.000001 0.000000
11 O 1 YY 0.037047 0.000000 -0.000006 0.001300 0.000000
12 O 1 ZZ -0.158980 0.000000 0.002742 -0.001884 0.000000
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 -0.054904 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.014369
16 C 2 S 0.000351 0.000000 -0.001698 0.000577 0.000000
17 C 2 S -0.096918 0.000000 0.009219 -0.192625 0.000000
18 C 2 X 0.000000 -0.202076 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.003978
20 C 2 Z 0.300212 0.000000 -0.008359 -0.083351 0.000000
21 C 2 S 0.018584 0.000000 -0.013477 0.172851 0.000000
22 C 2 X 0.000000 0.008514 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.010282
24 C 2 Z -0.044190 0.000000 0.002611 0.022633 0.000000
25 C 2 XX -0.047897 0.000000 0.008058 0.004995 0.000000
26 C 2 YY -0.014956 0.000000 0.034533 -0.021329 0.000000
27 C 2 ZZ 0.008439 0.000000 -0.036939 -0.030617 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.134260 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.000194
31 H 3 S -0.005926 -0.201488 -0.020707 0.156113 0.000000
32 H 3 S 0.001423 0.086823 0.004118 -0.053765 0.000000
33 H 4 S -0.005926 0.201488 -0.020707 0.156113 0.000000
34 H 4 S 0.001423 -0.086823 0.004118 -0.053765 0.000000
21 22 23 24 25
1.3341 1.6300 1.7715 1.8143 1.9693
1 O 1 S 0.000000 0.001030 0.000000 0.000000 -0.000024
2 O 1 S 0.000000 -0.274564 0.000000 0.000000 0.002648
3 O 1 X 0.271916 0.000000 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.025498 0.000000
5 O 1 Z 0.000000 -0.015356 0.000000 0.000000 -0.000029
6 O 1 S 0.000000 0.335930 0.000000 0.000000 -0.002561
7 O 1 X -0.546525 0.000000 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000998 0.000000
9 O 1 Z 0.000000 0.067777 0.000000 0.000000 -0.000208
10 O 1 XX 0.000000 0.098659 0.000000 0.000000 0.297023
11 O 1 YY 0.000000 0.054627 0.000000 0.000000 -0.413429
12 O 1 ZZ 0.000000 -0.033252 0.000000 0.000000 0.000879
13 O 1 XY 0.000000 0.000000 0.301378 0.000000 0.000000
14 O 1 XZ 0.060753 0.000000 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 -0.404096 0.000000
16 C 2 S 0.000000 -0.000056 0.000000 0.000000 -0.000061
17 C 2 S 0.000000 0.000560 0.000000 0.000000 -0.000673
18 C 2 X -0.016775 0.000000 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.019192 0.000000
20 C 2 Z 0.000000 -0.008868 0.000000 0.000000 0.000527
21 C 2 S 0.000000 -0.038464 0.000000 0.000000 0.022287
22 C 2 X 0.083240 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 -0.002598 0.000000
24 C 2 Z 0.000000 0.007449 0.000000 0.000000 0.002412
25 C 2 XX 0.000000 0.043769 0.000000 0.000000 0.090480
26 C 2 YY 0.000000 -0.002827 0.000000 0.000000 -0.120854
27 C 2 ZZ 0.000000 -0.013769 0.000000 0.000000 0.002065
28 C 2 XY 0.000000 0.000000 0.698622 0.000000 0.000000
29 C 2 XZ -0.015952 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.547617 0.000000
31 H 3 S 0.000000 0.000174 0.000000 0.000000 -0.021892
32 H 3 S 0.002419 -0.001348 0.000000 0.000000 0.000027
33 H 4 S 0.000000 0.000174 0.000000 0.000000 -0.021892
34 H 4 S -0.002419 -0.001348 0.000000 0.000000 0.000027
26 27 28 29 30
2.1989 2.2509 2.4695 2.6823 2.9074
1 O 1 S 0.000000 0.000000 0.000015 0.000016 0.000000
2 O 1 S 0.000000 0.000000 0.000673 -0.070741 0.000000
3 O 1 X 0.026268 0.000000 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.001228
5 O 1 Z 0.000000 0.000000 0.008152 -0.109446 0.000000
6 O 1 S 0.000000 0.000000 0.000137 0.001600 0.000000
7 O 1 X -0.024875 0.000000 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.026217
9 O 1 Z 0.000000 0.000000 -0.001797 0.032101 0.000000
10 O 1 XX 0.000000 0.000000 0.200229 -0.000006 0.000000
11 O 1 YY 0.000000 0.000000 -0.084347 -0.029732 0.000000
12 O 1 ZZ 0.000000 0.000000 -0.007988 0.034742 0.000000
13 O 1 XY 0.000000 0.698622 0.000000 0.000000 0.000000
14 O 1 XZ -0.451743 0.000000 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.536231
16 C 2 S 0.000000 0.000000 0.000384 -0.000679 0.000000
17 C 2 S 0.000000 0.000000 -0.000003 0.000072 0.000000
18 C 2 X 0.042615 0.000000 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.023147
20 C 2 Z 0.000000 0.000000 -0.000563 -0.007732 0.000000
21 C 2 S 0.000000 0.000000 -0.019372 0.000915 0.000000
22 C 2 X 0.038698 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.007092
24 C 2 Z 0.000000 0.000000 -0.000228 -0.018538 0.000000
25 C 2 XX 0.000000 0.000000 -0.154556 -0.274039 0.000000
26 C 2 YY 0.000000 0.000000 0.416536 -0.037327 0.000000
27 C 2 ZZ 0.000000 0.000000 -0.033019 0.359905 0.000000
28 C 2 XY 0.000000 -0.301378 0.000000 0.000000 0.000000
29 C 2 XZ 0.251513 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.406085
31 H 3 S 0.081556 0.000000 0.035106 0.011140 0.000000
32 H 3 S -0.000588 0.000000 -0.000895 -0.000064 0.000000
33 H 4 S -0.081556 0.000000 0.035106 0.011140 0.000000
34 H 4 S 0.000588 0.000000 -0.000895 -0.000064 0.000000
31 32 33 34
3.0355 3.3200 4.1222 4.4812
1 O 1 S 0.000000 0.000063 -0.008728 -0.000064
2 O 1 S 0.000000 -0.007535 0.065146 0.001923
3 O 1 X 0.003188 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.000000
5 O 1 Z 0.000000 0.023538 -0.005131 0.005210
6 O 1 S 0.000000 0.069522 0.245259 0.013867
7 O 1 X 0.015340 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000000
9 O 1 Z 0.000000 0.050363 0.002501 0.008979
10 O 1 XX 0.000000 -0.040976 -0.234142 -0.001464
11 O 1 YY 0.000000 -0.046596 -0.236578 -0.003422
12 O 1 ZZ 0.000000 0.474339 -0.182760 0.001201
13 O 1 XY 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.396761 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.000000 -0.000541 0.000040 -0.005676
17 C 2 S 0.000000 -0.099785 -0.000729 0.293639
18 C 2 X -0.006630 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000
20 C 2 Z 0.000000 0.130559 -0.005519 0.005340
21 C 2 S 0.000000 -0.006557 -0.004820 0.033090
22 C 2 X -0.000846 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000
24 C 2 Z 0.000000 -0.000220 -0.000170 0.001325
25 C 2 XX 0.000000 0.001754 0.001057 -0.183532
26 C 2 YY 0.000000 0.007406 0.004268 -0.157416
27 C 2 ZZ 0.000000 -0.039740 0.003000 -0.276045
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.521741 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000
31 H 3 S 0.025918 0.000222 0.000051 0.002333
32 H 3 S -0.001828 -0.000030 0.000025 -0.001571
33 H 4 S -0.025918 0.000222 0.000051 0.002333
34 H 4 S 0.001828 -0.000030 0.000025 -0.001571
------------------------
LOWDIN BOND ORDER MATRIX
------------------------
1 2 3 4 5
1 O 1 S 1.977789
2 O 1 S 0.109810 0.713112
3 O 1 X 0.000000 0.000000 1.121387
4 O 1 Y 0.000000 0.000000 0.000000 0.684676
5 O 1 Z 0.009283 -0.136955 0.000000 0.000000 0.877072
6 O 1 S 0.049538 0.568277 0.000000 0.000000 -0.171040
7 O 1 X 0.000000 0.000000 0.896589 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.631841 0.000000
9 O 1 Z 0.018458 -0.166075 0.000000 0.000000 0.657472
10 O 1 XX -0.092512 0.334069 0.000000 0.000000 -0.112338
11 O 1 YY -0.093006 0.333232 0.000000 0.000000 -0.106761
12 O 1 ZZ -0.101282 0.345644 0.000000 0.000000 0.023857
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.031019 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.000000 0.109212 0.000000
16 C 2 S 0.003350 -0.038181 0.000000 0.000000 -0.068336
17 C 2 S -0.013327 0.052971 0.000000 0.000000 0.236909
18 C 2 X 0.000000 0.000000 0.143615 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.500531 0.000000
20 C 2 Z 0.020113 -0.216162 0.000000 0.000000 -0.560516
21 C 2 S -0.003122 0.138100 0.000000 0.000000 0.043670
22 C 2 X 0.000000 0.000000 0.145959 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.467558 0.000000
24 C 2 Z -0.002601 -0.318051 0.000000 0.000000 -0.110420
25 C 2 XX -0.014752 -0.004354 0.000000 0.000000 0.092373
26 C 2 YY -0.016702 0.009895 0.000000 0.000000 0.112766
27 C 2 ZZ 0.018400 0.140576 0.000000 0.000000 0.227161
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 -0.291581 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 -0.142403 0.000000
31 H 3 S 0.006203 -0.035953 0.128324 0.000000 -0.079553
32 H 3 S -0.000936 0.016792 0.101360 0.000000 -0.051734
33 H 4 S 0.006203 -0.035953 -0.128324 0.000000 -0.079553
34 H 4 S -0.000936 0.016792 -0.101360 0.000000 -0.051734
6 7 8 9 10
6 O 1 S 0.468981
7 O 1 X 0.000000 0.721725
8 O 1 Y 0.000000 0.000000 0.583082
9 O 1 Z -0.159809 0.000000 0.000000 0.530564
10 O 1 XX 0.273347 0.000000 0.000000 -0.113415 0.169835
11 O 1 YY 0.272371 0.000000 0.000000 -0.109116 0.169184
12 O 1 ZZ 0.278062 0.000000 0.000000 -0.003879 0.168082
13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.033535 0.000000 0.000000 0.000000
15 O 1 YZ 0.000000 0.000000 0.100784 0.000000 0.000000
16 C 2 S 0.019566 0.000000 0.000000 0.061921 -0.028562
17 C 2 S 0.080827 0.000000 0.000000 0.261667 0.019157
18 C 2 X 0.000000 0.169941 0.000000 0.000000 0.000000
19 C 2 Y 0.000000 0.000000 0.461906 0.000000 0.000000
20 C 2 Z -0.089451 0.000000 0.000000 -0.327566 -0.066646
21 C 2 S 0.161741 0.000000 0.000000 0.110863 0.069598
22 C 2 X 0.000000 0.161805 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.431478 0.000000 0.000000
24 C 2 Z -0.211733 0.000000 0.000000 -0.003914 -0.138476
25 C 2 XX 0.029021 0.000000 0.000000 0.129708 -0.000270
26 C 2 YY 0.027853 0.000000 0.000000 0.126061 0.003825
27 C 2 ZZ 0.126550 0.000000 0.000000 0.206013 0.057163
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 -0.220054 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 -0.131414 0.000000 0.000000
31 H 3 S 0.018444 0.064919 0.000000 0.009853 -0.006868
32 H 3 S 0.060777 0.053160 0.000000 0.030462 0.016866
33 H 4 S 0.018444 -0.064919 0.000000 0.009853 -0.006868
34 H 4 S 0.060777 -0.053160 0.000000 0.030462 0.016866
11 12 13 14 15
11 O 1 YY 0.168568
12 O 1 ZZ 0.168338 0.196582
13 O 1 XY 0.000000 0.000000 0.000000
14 O 1 XZ 0.000000 0.000000 0.000000 0.016524
15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.017420
16 C 2 S -0.028704 0.073264 0.000000 0.000000 0.000000
17 C 2 S 0.021064 0.082915 0.000000 0.000000 0.000000
18 C 2 X 0.000000 0.000000 0.000000 0.102838 0.000000
19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.079839
20 C 2 Z -0.069966 -0.160384 0.000000 0.000000 0.000000
21 C 2 S 0.070280 0.102150 0.000000 0.000000 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.084948 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.074580
24 C 2 Z -0.139000 -0.166549 0.000000 0.000000 0.000000
25 C 2 XX 0.000592 0.022885 0.000000 0.000000 0.000000
26 C 2 YY 0.004744 0.028852 0.000000 0.000000 0.000000
27 C 2 ZZ 0.058847 0.107825 0.000000 0.000000 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.015388 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.022715
31 H 3 S -0.007095 -0.013641 0.000000 -0.064042 0.000000
32 H 3 S 0.016842 0.020068 0.000000 -0.047208 0.000000
33 H 4 S -0.007095 -0.013641 0.000000 0.064042 0.000000
34 H 4 S 0.016842 0.020068 0.000000 0.047208 0.000000
16 17 18 19 20
16 C 2 S 1.975634
17 C 2 S 0.117064 0.366708
18 C 2 X 0.000000 0.000000 0.642309
19 C 2 Y 0.000000 0.000000 0.000000 0.365912
20 C 2 Z 0.017461 0.024537 0.000000 0.000000 0.668369
21 C 2 S 0.054600 0.326586 0.000000 0.000000 0.133925
22 C 2 X 0.000000 0.000000 0.529298 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 0.000000 0.341808 0.000000
24 C 2 Z -0.018879 0.088530 0.000000 0.000000 0.351760
25 C 2 XX -0.050469 0.234695 0.000000 0.000000 0.102774
26 C 2 YY -0.038599 0.183819 0.000000 0.000000 0.034590
27 C 2 ZZ -0.065822 0.260216 0.000000 0.000000 -0.082034
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.110669 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 -0.104104 0.000000
31 H 3 S -0.048083 0.192787 -0.410123 0.000000 0.250697
32 H 3 S -0.014742 0.220709 -0.302631 0.000000 0.213994
33 H 4 S -0.048083 0.192787 0.410123 0.000000 0.250697
34 H 4 S -0.014742 0.220709 0.302631 0.000000 0.213994
21 22 23 24 25
21 C 2 S 0.336548
22 C 2 X 0.000000 0.436870
23 C 2 Y 0.000000 0.000000 0.319291
24 C 2 Z 0.094358 0.000000 0.000000 0.278078
25 C 2 XX 0.224466 0.000000 0.000000 0.109612 0.170138
26 C 2 YY 0.167724 0.000000 0.000000 0.062557 0.127204
27 C 2 ZZ 0.232020 0.000000 0.000000 -0.007392 0.161770
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.083179 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 -0.097246 0.000000 0.000000
31 H 3 S 0.216928 -0.332387 0.000000 0.169009 0.161578
32 H 3 S 0.242106 -0.245099 0.000000 0.142210 0.172064
33 H 4 S 0.216928 0.332387 0.000000 0.169009 0.161578
34 H 4 S 0.242106 0.245099 0.000000 0.142210 0.172064
26 27 28 29 30
26 C 2 YY 0.098061
27 C 2 ZZ 0.133208 0.217839
28 C 2 XY 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.110929
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.029618
31 H 3 S 0.110047 0.111183 0.000000 -0.134559 0.000000
32 H 3 S 0.120853 0.138580 0.000000 -0.101228 0.000000
33 H 4 S 0.110047 0.111183 0.000000 0.134559 0.000000
34 H 4 S 0.120853 0.138580 0.000000 0.101228 0.000000
31 32 33 34
31 H 3 S 0.499292
32 H 3 S 0.420465 0.368896
33 H 4 S -0.113333 -0.034286 0.499292
34 H 4 S -0.034286 0.031265 0.420465 0.368896
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
AO MULLIKEN POPULATIONS IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.989069 0.000000 0.005174 0.000865 0.000000
2 0.010519 0.000008 0.704145 0.123766 0.000000
3 0.000000 0.000000 0.000000 0.000000 0.362292
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 0.000004 0.000020 0.082465 0.070438 0.000000
6 0.001663 -0.000173 0.629074 0.093063 0.000000
7 0.000000 0.000000 0.000000 0.000000 0.249435
8 0.000000 0.000000 0.000000 0.000000 0.000000
9 0.000000 -0.000421 0.027987 0.070345 0.000000
10 -0.000321 -0.000001 -0.001191 0.001691 0.000000
11 -0.000347 0.000001 -0.000370 0.000094 0.000000
12 -0.000285 -0.000014 0.028143 -0.002001 0.000000
13 0.000000 0.000000 0.000000 0.000000 0.000000
14 0.000000 0.000000 0.000000 0.000000 0.009260
15 0.000000 0.000000 0.000000 0.000000 0.000000
16 0.000000 1.990930 0.002147 0.003468 0.000000
17 0.000020 0.012746 0.238360 0.441552 0.000000
18 0.000000 0.000000 0.000000 0.000000 0.627595
19 0.000000 0.000000 0.000000 0.000000 0.000000
20 -0.000024 0.000001 0.175314 0.158294 0.000000
21 -0.000042 -0.002791 0.100244 0.401055 0.000000
22 0.000000 0.000000 0.000000 0.000000 0.251692
23 0.000000 0.000000 0.000000 0.000000 0.000000
24 -0.000117 0.000001 -0.013772 0.095182 0.000000
25 0.000000 -0.000397 -0.011292 0.033901 0.000000
26 0.000000 -0.000506 -0.011996 -0.012182 0.000000
27 -0.000131 -0.000214 0.041883 0.000712 0.000000
28 0.000000 0.000000 0.000000 0.000000 0.000000
29 0.000000 0.000000 0.000000 0.000000 -0.000181
30 0.000000 0.000000 0.000000 0.000000 0.000000
31 0.000000 -0.000013 0.005715 0.179895 0.162243
32 -0.000004 0.000417 -0.003874 0.079983 0.087710
33 0.000000 -0.000013 0.005715 0.179895 0.162243
34 -0.000004 0.000417 -0.003874 0.079983 0.087710
6 7 8
2.000000 2.000000 2.000000
1 0.000476 0.000000 0.000000
2 0.080437 0.000000 0.000000
3 0.000000 0.000000 0.798601
4 0.000000 0.730651 0.000000
5 0.788407 0.000000 0.000000
6 0.196996 0.000000 0.000000
7 0.000000 0.000000 0.459366
8 0.000000 0.567886 0.000000
9 0.325578 0.000000 0.000000
10 0.003770 0.000000 0.000000
11 0.002628 0.000000 0.000000
12 -0.007073 0.000000 0.000000
13 0.000000 0.000000 0.000000
14 0.000000 0.000000 -0.001983
15 0.000000 0.015563 0.000000
16 0.000067 0.000000 0.000000
17 0.003198 0.000000 0.000000
18 0.000000 0.000000 0.115958
19 0.000000 0.399667 0.000000
20 0.409695 0.000000 0.000000
21 0.016663 0.000000 0.000000
22 0.000000 0.000000 0.028898
23 0.000000 0.268342 0.000000
24 0.024572 0.000000 0.000000
25 0.002954 0.000000 0.000000
26 -0.000155 0.000000 0.000000
27 0.002239 0.000000 0.000000
28 0.000000 0.000000 0.000000
29 0.000000 0.000000 0.053911
30 0.000000 0.017891 0.000000
31 0.041479 0.000000 0.151801
32 0.033296 0.000000 0.120824
33 0.041479 0.000000 0.151801
34 0.033296 0.000000 0.120824
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.000303 -0.000579 1.475428 0.358260 0.620986
2 -0.000295 1.999770 0.520890 1.121983 0.879106
3 -0.000004 0.000404 0.001841 0.259879 0.249954
4 -0.000004 0.000404 0.001841 0.259879 0.249954
6 7 8
2.000000 2.000000 2.000000
1 1.391219 1.314100 1.255984
2 0.459233 0.685900 0.198767
3 0.074774 0.000000 0.272625
4 0.074774 0.000000 0.272625
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99558 1.97779
2 O 1 S 0.91887 0.71311
3 O 1 X 1.16089 1.12139
4 O 1 Y 0.73065 0.68468
5 O 1 Z 0.94133 0.87707
6 O 1 S 0.92062 0.46898
7 O 1 X 0.70880 0.72172
8 O 1 Y 0.56789 0.58308
9 O 1 Z 0.42349 0.53056
10 O 1 XX 0.00395 0.16984
11 O 1 YY 0.00201 0.16857
12 O 1 ZZ 0.01877 0.19658
13 O 1 XY 0.00000 0.00000
14 O 1 XZ 0.00728 0.01652
15 O 1 YZ 0.01556 0.01742
16 C 2 S 1.99661 1.97563
17 C 2 S 0.69588 0.36671
18 C 2 X 0.74355 0.64231
19 C 2 Y 0.39967 0.36591
20 C 2 Z 0.74328 0.66837
21 C 2 S 0.51513 0.33655
22 C 2 X 0.28059 0.43687
23 C 2 Y 0.26834 0.31929
24 C 2 Z 0.10587 0.27808
25 C 2 XX 0.02517 0.17014
26 C 2 YY -0.02484 0.09806
27 C 2 ZZ 0.04449 0.21784
28 C 2 XY 0.00000 0.00000
29 C 2 XZ 0.05373 0.11093
30 C 2 YZ 0.01789 0.02962
31 H 3 S 0.54112 0.49929
32 H 3 S 0.31835 0.36890
33 H 4 S 0.54112 0.49929
34 H 4 S 0.31835 0.36890
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 7.9815093
2 0.5432593 4.5707650
3 -0.0545336 0.3756646 0.6128389
4 -0.0545336 0.3756646 -0.0744974 0.6128389
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.415701 -0.415701 8.247317 -0.247317
2 C 5.865354 0.134646 6.016305 -0.016305
3 H 0.859472 0.140528 0.868189 0.131811
4 H 0.859472 0.140528 0.868189 0.131811
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.184 1.937 2 3 1.092 0.914 2 4 1.092 0.914
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 1.960 1.960 0.000
2 C 3.764 3.764 0.000
3 H 0.925 0.925 0.000
4 H 0.925 0.925 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.013617 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 2.666226 2.666226
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.02 , TOTAL = 3.9 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.14%, TOTAL = 91.55%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.14%, TOTAL = 91.57%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -113.8663312559
0.000000000E+00 0.000000000E+00 1.987954188E-05 0.000000000E+00 0.000000000E+00
-2.389293350E-05-1.053883302E-06 0.000000000E+00 2.006695914E-06 1.053883302E-06
0.000000000E+00 2.006695914E-06
0.000000000E+00 1.893235662E-17 2.666226035E+00
......END OF GEOMETRY SEARCH......
CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 91.57%
1056917 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 13:33:37 LT 7-APR-2004