Basissatz STO-6G
Input
!
! N2O4-Molekuel
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=ZMT $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
N2O4-Molekuel
DNH 2
N1
N2 1 1.800
O3 1 1.200 2 112.0
O4 1 1.200 2 112.0 3 180.0
O5 2 1.200 1 112.0 3 0.0
O6 2 1.200 1 112.0 3 180.0
$END
Output
TOTAL NUMBER OF BASIS FUNCTIONS = 30
NUMBER OF ELECTRONS = 46
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 23
NUMBER OF OCCUPIED ORBITALS (BETA ) = 23
TOTAL NUMBER OF ATOMS = 6
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
N2O4-Molekuel
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X
Y
Z
------------------------------------------------------------
N1 7.0 0.0000000000 0.0000000000
-0.8098269294
O3 8.0 1.1484624448 0.0000000000
-1.3201874544
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X
Y
Z
------------------------------------------------------------
N1 7.0 0.0000000000 0.0000000000
0.8098269294
N1 7.0 0.0000000000 0.0000000000
-0.8098269294
O3 8.0 -1.1484624448 0.0000000000
-1.3201874544
O3 8.0 1.1484624448 0.0000000000
1.3201874544
O3 8.0 -1.1484624448 0.0000000000
1.3201874544
O3 8.0 1.1484624448 0.0000000000
-1.3201874544
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
N1
N1 1 1.6196539
O3 1 1.2567553 2 113.9596882
O3 1 1.2567553 3 132.0806236
2 180.0000000 0
O3 2 1.2567553 1 113.9596882
3 0.0000000 0
O3 2 1.2567553 5 132.0806236
1 180.0000000 0
------------------
MOLECULAR ORBITALS
------------------
1
2 3
4 5
-20.6299 -20.6299
-20.6298 -20.6298 -15.9192
B2G
B3U B1U
AG B1U
1 N 1 S 0.000000 0.000000 -0.000317 0.000320
0.704492
2 N 1 S 0.000000 0.000000 0.003420 -0.003367
0.012748
3 N 1 X -0.002913 0.002809 0.000000 0.000000
0.000000
4 N 1 Y 0.000000 0.000000 0.000000 0.000000
0.000000
5 N 1 Z 0.000000 0.000000 0.001246 -0.001253 -0.000557
6 N 2 S 0.000000 0.000000 0.000317 0.000320
-0.704492
7 N 2 S 0.000000 0.000000 -0.003420 -0.003367 -0.012748
8 N 2 X 0.002913 0.002809 0.000000 0.000000
0.000000
9 N 2 Y 0.000000 0.000000 0.000000 0.000000
0.000000
10 N 2 Z 0.000000 0.000000 0.001246 0.001253 -0.000557
11 O 3 S 0.498442 0.498450 0.498444 0.498454 -0.000138
12 O 3 S 0.007134 0.007090 0.007061 0.007013
0.002094
13 O 3 X 0.001530 0.001531 0.001541 0.001557
0.001210
14 O 3 Y 0.000000 0.000000 0.000000 0.000000
0.000000
15 O 3 Z 0.000803 0.000763 0.000616 0.000559
0.000463
16 O 4 S 0.498442 -0.498450 -0.498444 0.498454 0.000138
17 O 4 S 0.007134 -0.007090 -0.007061 0.007013 -0.002094
18 O 4 X -0.001530 0.001531 0.001541 -0.001557 0.001210
19 O 4 Y 0.000000 0.000000 0.000000 0.000000
0.000000
20 O 4 Z -0.000803 0.000763 0.000616 -0.000559 0.000463
21 O 5 S -0.498442 0.498450 -0.498444 0.498454 0.000138
22 O 5 S -0.007134 0.007090 -0.007061 0.007013 -0.002094
23 O 5 X -0.001530 0.001531 -0.001541 0.001557 -0.001210
24 O 5 Y 0.000000 0.000000 0.000000 0.000000
0.000000
25 O 5 Z 0.000803 -0.000763 0.000616 -0.000559 0.000463
26 O 6 S -0.498442 -0.498450 0.498444 0.498454 -0.000138
27 O 6 S -0.007134 -0.007090 0.007061 0.007013 0.002094
28 O 6 X 0.001530 0.001531 -0.001541 -0.001557 -0.001210
29 O 6 Y 0.000000 0.000000 0.000000 0.000000
0.000000
30 O 6 Z -0.000803 -0.000763 0.000616 0.000559 0.000463
6 7
8 9
10
-15.9190
-1.5790 -1.5182 -1.3747 -1.3493
AG AG
B1U B3U B2G
1 N 1 S 0.704839 -0.121690 -0.109726 0.000000
0.000000
2 N 1 S 0.010183 0.396975 0.368738 0.000000
0.000000
3 N 1 X 0.000000 0.000000 0.000000 -0.229488
0.228643
4 N 1 Y 0.000000 0.000000 0.000000 0.000000
0.000000
5 N 1 Z 0.001732 0.022807 0.087948 0.000000
0.000000
6 N 2 S 0.704839 -0.121690 0.109726 0.000000
0.000000
7 N 2 S 0.010183 0.396975 -0.368738 0.000000
0.000000
8 N 2 X 0.000000 0.000000 0.000000 -0.229488
-0.228643
9 N 2 Y 0.000000 0.000000 0.000000 0.000000
0.000000
10 N 2 Z -0.001732 -0.022807 0.087948 0.000000 0.000000
11 O 3 S 0.000148 -0.076323 0.086910 -0.106525 -0.110367
12 O 3 S -0.002070 0.262238 -0.306096 0.395983 0.413786
13 O 3 X -0.001181 0.072398 -0.079809 0.058373 0.060093
14 O 3 Y 0.000000 0.000000 0.000000 0.000000
0.000000
15 O 3 Z -0.000424 0.033588 -0.029084 0.038649 0.031266
16 O 4 S 0.000148 -0.076323 -0.086910 0.106525 -0.110367
17 O 4 S -0.002070 0.262238 0.306096 -0.395983 0.413786
18 O 4 X 0.001181 -0.072398 -0.079809 0.058373 -0.060093
19 O 4 Y 0.000000 0.000000 0.000000 0.000000
0.000000
20 O 4 Z 0.000424 -0.033588 -0.029084 0.038649 -0.031266
21 O 5 S 0.000148 -0.076323 -0.086910 -0.106525 0.110367
22 O 5 S -0.002070 0.262238 0.306096 0.395983 -0.413786
23 O 5 X -0.001181 0.072398 0.079809 0.058373 -0.060093
24 O 5 Y 0.000000 0.000000 0.000000 0.000000
0.000000
25 O 5 Z 0.000424 -0.033588 -0.029084 -0.038649 0.031266
26 O 6 S 0.000148 -0.076323 0.086910 0.106525
0.110367
27 O 6 S -0.002070 0.262238 -0.306096 -0.395983 -0.413786
28 O 6 X 0.001181 -0.072398 0.079809 0.058373
0.060093
29 O 6 Y 0.000000 0.000000 0.000000 0.000000
0.000000
30 O 6 Z -0.000424 0.033588 -0.029084 -0.038649 -0.031266
11 12
13 14
15
-1.0079
-0.8092 -0.7405 -0.7108 -0.6677
AG B1U
AG B2U
B3U
1 N 1 S -0.088343 -0.106314 -0.047102 0.000000 0.000000
2 N 1 S 0.377170 0.477853 0.213256 0.000000
0.000000
3 N 1 X 0.000000 0.000000 0.000000 0.000000
0.384897
4 N 1 Y 0.000000 0.000000 0.000000 0.508281
0.000000
5 N 1 Z -0.311648 0.080623 0.368017 0.000000
0.000000
6 N 2 S -0.088343 0.106314 -0.047102 0.000000
0.000000
7 N 2 S 0.377170 -0.477853 0.213256 0.000000
0.000000
8 N 2 X 0.000000 0.000000 0.000000 0.000000
0.384897
9 N 2 Y 0.000000 0.000000 0.000000 0.508281
0.000000
10 N 2 Z 0.311648 0.080623 -0.368017 0.000000
0.000000
11 O 3 S 0.078680 -0.088778 0.057157 0.000000 -0.061367
12 O 3 S -0.346623 0.430695 -0.292220 0.000000 0.328053
13 O 3 X 0.016619 -0.194528 0.251211 0.000000 -0.189937
14 O 3 Y 0.000000 0.000000 0.000000 0.253365
0.000000
15 O 3 Z 0.082394 -0.057540 -0.111623 0.000000 -0.219093
16 O 4 S 0.078680 0.088778 0.057157 0.000000
0.061367
17 O 4 S -0.346623 -0.430695 -0.292220 0.000000 -0.328053
18 O 4 X -0.016619 -0.194528 -0.251211 0.000000 -0.189937
19 O 4 Y 0.000000 0.000000 0.000000 0.253365
0.000000
20 O 4 Z -0.082394 -0.057540 0.111623 0.000000 -0.219093
21 O 5 S 0.078680 0.088778 0.057157 0.000000
-0.061367
22 O 5 S -0.346623 -0.430695 -0.292220 0.000000 0.328053
23 O 5 X 0.016619 0.194528 0.251211 0.000000 -0.189937
24 O 5 Y 0.000000 0.000000 0.000000 0.253365 0.000000
25 O 5 Z -0.082394 -0.057540 0.111623 0.000000 0.219093
26 O 6 S 0.078680 -0.088778 0.057157 0.000000 0.061367
27 O 6 S -0.346623 0.430695 -0.292220 0.000000 -0.328053
28 O 6 X -0.016619 0.194528 -0.251211 0.000000 -0.189937
29 O 6 Y 0.000000 0.000000 0.000000 0.253365 0.000000
30 O 6 Z 0.082394 -0.057540 -0.111623 0.000000 0.219093
16 17
18 19
20
-0.6306
-0.6253 -0.5444 -0.4537 -0.4277
B3G B2G
B1U B3U
B2G
1 N 1 S 0.000000 0.000000 0.039509 0.000000
0.000000
2 N 1 S 0.000000 0.000000 -0.194751 0.000000
0.000000
3 N 1 X 0.000000 0.398820 0.000000 0.074791
-0.041504
4 N 1 Y 0.494047 0.000000 0.000000 0.000000
0.000000
5 N 1 Z 0.000000 0.000000 0.295434 0.000000
0.000000
6 N 2 S 0.000000 0.000000 -0.039509 0.000000
0.000000
7 N 2 S 0.000000 0.000000 0.194751 0.000000
0.000000
8 N 2 X 0.000000 -0.398820 0.000000 0.074791
0.041504
9 N 2 Y -0.494047 0.000000 0.000000 0.000000
0.000000
10 N 2 Z 0.000000 0.000000 0.295434 0.000000
0.000000
11 O 3 S 0.000000 0.054732 -0.000172 -0.006891 -0.005850
12 O 3 S 0.000000 -0.300949 0.004869 0.042019
0.031828
13 O 3 X 0.000000 0.233781 -0.158127 -0.319836 -0.296937
14 O 3 Y -0.302547 0.000000 0.000000 0.000000
0.000000
15 O 3 Z 0.000000 0.205028 0.401993 0.382603
0.409651
16 O 4 S 0.000000 0.054732 0.000172 0.006891
-0.005850
17 O 4 S 0.000000 -0.300949 -0.004869 -0.042019 0.031828
18 O 4 X 0.000000 -0.233781 -0.158127 -0.319836 0.296937
19 O 4 Y 0.302547 0.000000 0.000000 0.000000
0.000000
20 O 4 Z 0.000000 -0.205028 0.401993 0.382603 -0.409651
21 O 5 S 0.000000 -0.054732 0.000172 -0.006891 0.005850
22 O 5 S 0.000000 0.300949 -0.004869 0.042019 -0.031828
23 O 5 X 0.000000 -0.233781 0.158127 -0.319836 0.296937
24 O 5 Y 0.302547 0.000000 0.000000 0.000000
0.000000
25 O 5 Z 0.000000 0.205028 0.401993 -0.382603
0.409651
26 O 6 S 0.000000 -0.054732 -0.000172 0.006891 0.005850
27 O 6 S 0.000000 0.300949 0.004869 -0.042019 -0.031828
28 O 6 X 0.000000 0.233781 0.158127 -0.319836 -0.296937
29 O 6 Y -0.302547 0.000000 0.000000 0.000000
0.000000
30 O 6 Z 0.000000 -0.205028 0.401993 -0.382603 -0.409651
HOMO LUMO
21 22
23 24
25
-0.3638
-0.3607 -0.3579 0.0969 0.1739
AG B1G
AU B2U B3G
1 N 1 S 0.012366 0.000000 0.000000 0.000000
0.000000
2 N 1 S -0.081813 0.000000 0.000000 0.000000
0.000000
3 N 1 X 0.000000 0.000000 0.000000 0.000000
0.000000
4 N 1 Y 0.000000 0.000000 0.000000 0.475719
0.580764
5 N 1 Z 0.281834 0.000000 0.000000 0.000000
0.000000
6 N 2 S 0.012366 0.000000 0.000000 0.000000
0.000000
7 N 2 S -0.081813 0.000000 0.000000 0.000000
0.000000
8 N 2 X 0.000000 0.000000 0.000000 0.000000
0.000000
9 N 2 Y 0.000000 0.000000 0.000000 0.475719
-0.580764
10 N 2 Z -0.281834 0.000000 0.000000 0.000000
0.000000
11 O 3 S 0.007128 0.000000 0.000000 0.000000
0.000000
12 O 3 S -0.042651 0.000000 0.000000 0.000000
0.000000
13 O 3 X -0.014817 0.000000 0.000000 0.000000
0.000000
14 O 3 Y 0.000000 0.501104 0.502110 -0.444777
0.414396
15 O 3 Z 0.478733 0.000000 0.000000 0.000000
0.000000
16 O 4 S 0.007128 0.000000 0.000000 0.000000
0.000000
17 O 4 S -0.042651 0.000000 0.000000 0.000000
0.000000
18 O 4 X 0.014817 0.000000 0.000000 0.000000
0.000000
19 O 4 Y 0.000000 -0.501104 0.502110 -0.444777 -0.414396
20 O 4 Z -0.478733 0.000000 0.000000 0.000000
0.000000
21 O 5 S 0.007128 0.000000 0.000000 0.000000
0.000000
22 O 5 S -0.042651 0.000000 0.000000 0.000000
0.000000
23 O 5 X -0.014817 0.000000 0.000000 0.000000
0.000000
24 O 5 Y 0.000000 0.501104 -0.502110 -0.444777 -0.414396
25 O 5 Z -0.478733 0.000000 0.000000 0.000000
0.000000
26 O 6 S 0.007128 0.000000 0.000000 0.000000
0.000000
27 O 6 S -0.042651 0.000000 0.000000 0.000000
0.000000
28 O 6 X 0.014817 0.000000 0.000000 0.000000
0.000000
29 O 6 Y 0.000000 -0.501104 -0.502110 -0.444777 0.414396
30 O 6 Z 0.478733 0.000000 0.000000 0.000000
0.000000
HOMO
LUMO
26 27
28 29
30
0.2193
0.5516 0.5656 0.7025
0.8257
B1U AG
B1U B3U
B2G
1 N 1 S 0.102786 -0.097394 -0.079537 0.000000
0.000000
2 N 1 S -0.614458 0.661376 0.544244 0.000000
0.000000
3 N 1 X 0.000000 0.000000 0.000000 0.761946
0.853762
4 N 1 Y 0.000000 0.000000 0.000000 0.000000
0.000000
5 N 1 Z 0.642101 0.438997 0.563316 0.000000
0.000000
6 N 2 S -0.102786 -0.097394 0.079537 0.000000
0.000000
7 N 2 S 0.614458 0.661376 -0.544244 0.000000
0.000000
8 N 2 X 0.000000 0.000000 0.000000 0.761946
-0.853762
9 N 2 Y 0.000000 0.000000 0.000000 0.000000
0.000000
10 N 2 Z 0.642101 -0.438997 0.563316 0.000000
0.000000
11 O 3 S 0.012563 0.042639 -0.041156 -0.044664 0.045168
12 O 3 S -0.065661 -0.287093 0.278980 0.328618 -0.344267
13 O 3 X -0.111688 -0.507958 0.495944 0.415264 -0.417839
14 O 3 Y 0.000000 0.000000 0.000000 0.000000
0.000000
15 O 3 Z -0.309948 -0.098903 0.067049 0.285772 -0.264592
16 O 4 S -0.012563 0.042639 0.041156 0.044664
0.045168
17 O 4 S 0.065661 -0.287093 -0.278980 -0.328618 -0.344267
18 O 4 X -0.111688 0.507958 0.495944 0.415264
0.417839
19 O 4 Y 0.000000 0.000000 0.000000 0.000000
0.000000
20 O 4 Z -0.309948 0.098903 0.067049 0.285772
0.264592
21 O 5 S -0.012563 0.042639 0.041156 -0.044664 -0.045168
22 O 5 S 0.065661 -0.287093 -0.278980 0.328618 0.344267
23 O 5 X 0.111688 -0.507958 -0.495944 0.415264 0.417839
24 O 5 Y 0.000000 0.000000 0.000000 0.000000
0.000000
25 O 5 Z -0.309948 0.098903 0.067049 -0.285772 -0.264592
26 O 6 S 0.012563 0.042639 -0.041156 0.044664 -0.045168
27 O 6 S -0.065661 -0.287093 0.278980 -0.328618 0.344267
28 O 6 X 0.111688 0.507958 -0.495944 0.415264 -0.417839
29 O 6 Y 0.000000 0.000000 0.000000 0.000000
0.000000
30 O 6 Z -0.309948 -0.098903 0.067049 -0.285772 0.264592
LUMO + 1
LUMO + 2
LUMO + 2 von vorn
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1024.6782646157
TWO ELECTRON ENERGY = 384.4601870950
NUCLEAR REPULSION ENERGY = 233.8094293291
------------------
TOTAL ENERGY = -406.4086481916
ELECTRON-ELECTRON POTENTIAL ENERGY = 384.4601870950
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1429.8588646244
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 233.8094293291
------------------
TOTAL POTENTIAL ENERGY = -811.5892482003
TOTAL KINETIC ENERGY = 405.1806000087
VIRIAL RATIO (V/T) = 2.0030308662
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -255.7578913736
BARE H ENERGY= -1024.6782646157
ELECTRONIC ENERGY = -640.2180779947
KINETIC ENERGY= 405.1806000087
N-N REPULSION= 233.8094293291
TOTAL ENERGY= -406.4086486656
SIGMA PART(1+2)= -574.9676799604
(K,V1,2)= 387.7107020165 -1286.0082232614 323.3298412845
PI PART(1+2)= -65.2503980343
(K,V1,2)= 17.4698979922 -143.8506413630 61.1303453365
SIGMA SKELETON, ERROR= -341.1582506313 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2 3
4 5
2.000000 2.000000 2.000000
2.000000 2.000000
1 -0.000261 -0.000260 -0.000249 -0.000251 1.000317
2 -0.000261 -0.000260 -0.000249 -0.000251 1.000317
3 0.500131 0.500130 0.500124 0.500125
-0.000158
4 0.500131 0.500130 0.500124 0.500125
-0.000158
5 0.500131 0.500130 0.500124 0.500125
-0.000158
6 0.500131 0.500130 0.500124 0.500125
-0.000158
6
7 8
9 10
2.000000 2.000000 2.000000
2.000000 2.000000
1 1.000318 0.525365 0.427232 0.256776
0.226804
2 1.000318 0.525365 0.427232 0.256776
0.226804
3 -0.000159 0.237317 0.286384 0.371612
0.386598
4 -0.000159 0.237317 0.286384 0.371612
0.386598
5 -0.000159 0.237317 0.286384 0.371612
0.386598
6 -0.000159 0.237317 0.286384 0.371612
0.386598
11
12 13
14 15
2.000000 2.000000 2.000000 2.000000
2.000000
1 0.588875 0.263437 0.369387 0.652251
0.289813
2 0.588875 0.263437 0.369387 0.652251
0.289813
3 0.205562 0.368282 0.315307 0.173875
0.355093
4 0.205562 0.368282 0.315307 0.173875
0.355093
5 0.205562 0.368282 0.315307 0.173875
0.355093
6 0.205562 0.368282 0.315307 0.173875
0.355093
16
17 18
19 20
2.000000 2.000000 2.000000 2.000000
2.000000
1 0.538143 0.279973 0.196520 0.008044
0.002310
2 0.538143 0.279973 0.196520 0.008044
0.002310
3 0.230928 0.360014 0.401740 0.495978
0.498845
4 0.230928 0.360014 0.401740 0.495978
0.498845
5 0.230928 0.360014 0.401740 0.495978
0.498845
6 0.230928 0.360014 0.401740 0.495978
0.498845
21
22 23
2.000000 2.000000 2.000000
1 0.145388 0.000000 0.000000
2 0.145388 0.000000 0.000000
3 0.427306 0.500000 0.500000
4 0.427306 0.500000 0.500000
5 0.427306 0.500000 0.500000
6 0.427306 0.500000 0.500000
----- POPULATIONS IN EACH AO -----
MULLIKEN
LOWDIN
1 N 1 S 1.99793 1.99325
2 N 1 S 1.46421 1.38173
3 N 1 X 1.06320 1.08032
4 N 1 Y 1.19039 1.18445
5 N 1 Z 1.05421 1.07439
6 N 2 S 1.99793 1.99325
7 N 2 S 1.46421 1.38173
8 N 2 X 1.06320 1.08032
9 N 2 Y 1.19039 1.18445
10 N 2 Z 1.05421 1.07439
11 O 3 S 1.99922 1.99838
12 O 3 S 1.90361 1.84865
13 O 3 X 1.10085 1.16526
14 O 3 Y 1.40480 1.40777
15 O 3 Z 1.70655 1.72287
16 O 4 S 1.99922 1.99838
17 O 4 S 1.90361 1.84865
18 O 4 X 1.10085 1.16526
19 O 4 Y 1.40480 1.40777
20 O 4 Z 1.70655 1.72287
21 O 5 S 1.99922 1.99838
22 O 5 S 1.90361 1.84865
23 O 5 X 1.10085 1.16526
24 O 5 Y 1.40480 1.40777
25 O 5 Z 1.70655 1.72287
26 O 6 S 1.99922 1.99838
27 O 6 S 1.90361 1.84865
28 O 6 X 1.10085 1.16526
29 O 6 Y 1.40480 1.40777
30 O 6 Z 1.70655 1.72287
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
2 3
4 5
6
1 6.10593
2 0.14844 6.10593
3 -0.02104 0.27881 7.87162
4 0.27881 -0.02104 0.00020 7.87162
5 0.27881 -0.02104 0.00218 -0.01675 7.87162
6 -0.02104 0.27881 -0.01675 0.00218 0.00020
7.87162
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP.
CHARGE
1 N1 6.769930 0.230070 6.714139
0.285861
2 N1 6.769930 0.230070 6.714139
0.285861
3 O3 8.115035 -0.115035 8.142931 -0.142931
4 O3 8.115035 -0.115035 8.142931 -0.142931
5 O3 8.115035 -0.115035 8.142931 -0.142931
6 O3 8.115035 -0.115035 8.142931 -0.142931
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
ATOM BOND
BOND
BOND
PAIR DIST ORDER PAIR DIST ORDER
PAIR DIST ORDER
1 2 1.620 0.583 1 3 2.420 0.091
1 4 1.257 1.486
1 5 1.257 1.486 1 6 2.420 0.091
2 3 1.257 1.486
2 4 2.420 0.091 2 5 2.420 0.091
2 6 1.257 1.486
3 6 2.297 0.426 4 5 2.297 0.426
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 N1 3.736 3.736 0.000
2 N1 3.736 3.736 0.000
3 O3 2.047 2.047 0.000
4 O3 2.047 2.047 0.000
5 O3 2.047 2.047 0.000
6 O3 2.047 2.047 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y
Z (BOHR) CHARGE
0.000000 0.000000 0.000000
0.00 (A.U.)
DX
DY DZ
/D/ (DEBYE)
0.000000 0.000000 0.000000
0.000000