-------------------------------------------------------------

----------------------- !PROPERTIES! ------------------------

-------------------------------------------------------------
# -----------------------------------------------------------
$ SCF_Energy
description: The SCF energy
geom. index: 1
prop. index: 1
SCF Energy: -669.1284374673
# -----------------------------------------------------------
$ DFT_Energy
description: The DFT energy
geom. index: 1
prop. index: 1
Number of Alpha Electrons 52.0000487564
Number of Beta Electrons 52.0000487564
Total number of Electrons 104.0000975129
Exchange energy -69.8024682132
Correlation energy -4.1758672735
Correlation energy NL 0.0000000000
Exchange-Correlation energy -73.9783354867
Embedding correction 0.0000000000
Total DFT Energy (No VdW correction) -669.1284374673
# -----------------------------------------------------------
$ Mayer_Pop
description: The Mayer population analysis
geom. index: 1
prop. index: 1
Number of atoms : 27
Threshold for printing : 0.1000000
Number of bond orders printed : 46
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 0 6.2005 6.0000 -0.2005 4.2134 4.2134 -0.0000
1 0 0.8194 1.0000 0.1806 0.9224 0.9224 -0.0000
2 0 6.9782 7.0000 0.0218 2.4266 2.4266 0.0000
3 0 6.2717 6.0000 -0.2717 4.3003 4.3003 -0.0000
4 0 6.0214 6.0000 -0.0214 4.6173 4.6173 0.0000
5 0 0.8575 1.0000 0.1425 0.9649 0.9649 -0.0000
6 0 0.8284 1.0000 0.1716 0.9229 0.9229 -0.0000
7 0 6.1111 6.0000 -0.1111 4.5332 4.5332 0.0000
8 0 5.9374 6.0000 0.0626 4.2683 4.2683 -0.0000
9 0 0.8362 1.0000 0.1638 0.9435 0.9435 -0.0000
10 0 6.3405 6.0000 -0.3405 4.2517 4.2517 -0.0000
11 0 0.7880 1.0000 0.2120 0.9512 0.9512 0.0000
12 0 0.7003 1.0000 0.2997 0.8904 0.8904 0.0000
13 0 0.6041 1.0000 0.3959 0.9051 0.9051 0.0000
14 0 6.2627 6.0000 -0.2627 3.3041 3.3041 -0.0000
15 0 0.8289 1.0000 0.1711 0.9186 0.9186 -0.0000
16 0 0.8149 1.0000 0.1851 0.9175 0.9175 -0.0000
17 0 6.6368 6.0000 -0.6368 4.3849 4.3849 -0.0000
18 0 0.7842 1.0000 0.2158 0.9154 0.9154 -0.0000
19 0 8.1096 8.0000 -0.1096 2.1332 2.1332 -0.0000
20 0 8.1121 8.0000 -0.1121 1.4940 1.4940 -0.0000
 21 0 6.6298 6.0000 -0.6298 3.7562 3.7562 -0.0000
22 0 5.7222 6.0000 0.2778 3.7468 3.7468 0.0000
23 0 8.2929 8.0000 -0.2929 1.9210 1.9210 -0.0000
24 0 0.8478 1.0000 0.1522 0.9373 0.9373 -0.0000
25 0 0.8235 1.0000 0.1765 0.9064 0.9064 0.0000
26 0 0.8401 1.0000 0.1599 0.9411 0.9411 -0.0000
Bond orders larger than 0.1000000
Atom A A.N. of A Atom B A.N. of B Bond
order
0 6 3 6
1.615801
0 6 4 6
1.615322
0 6 5 1
0.102047
0 6 6 1
0.923529
1 1 10 6
0.909173
2 7 4 6 -
0.290701
2 7 7 6
1.081112
2 7 8 6 -
0.274535
2 7 12 1
0.861783
2 7 13 1
0.681863
2 7 17 6
0.487640
3 6 7 6 -
0.103891
3 6 9 1
0.862471
3 6 10 6
1.683719
4 6 5 1
0.706583
4 6 7 6
2.096148
4 6 8 6
0.285739
4 6 17 6
0.122921
4 6 23 8
0.120817
5 1 7 6
0.214975
7 6 8 6
1.595481
7 6 11 1
0.146708
7 6 14 6 -
0.129192
7 6 17 6 -
0.115311
7 6 19 8 -
0.379144
 8 6 10 6
1.634427
8 6 11 1
0.774754
8 6 17 6
0.170865
8 6 19 8
0.366920
13 1 23 8
0.170951
14 6 15 1
0.956804
14 6 16 1
0.946858
14 6 17 6
0.872616
14 6 18 1
0.980464
14 6 20 8 -
0.249437
17 6 19 8
2.413854
17 6 20 8
0.683938
17 6 23 8 -
0.141968
19 8 22 6 -
0.120625
20 8 21 6 -
0.223796
20 8 22 6
1.388673
21 6 22 6
0.860671
21 6 24 1
0.997982
21 6 25 1
0.904230
21 6 26 1
1.039698
22 6 23 8
1.792443
# -----------------------------------------------------------
$ VdW_Correction
description: The Van der Waals Correction
geom. index: 1
prop. index: 1
Van der Waals Correction: -0.0471238204
# -----------------------------------------------------------
$ SCF_Electric_Properties
description: The SCF Calculated Electric Properties
geom. index: 1
prop. index: 1
Filename : ts1-irc1.scfp
Do Dipole Moment Calculation : true
Do Quadrupole Moment Calculation : false
Do Polarizability Calculation : false
** Dipole moment part of electric properties **
Magnitude of dipole moment (Debye) : 4.4220521833
 Electronic Contribution:
0
0 -0.070624
1 -3.458478
2 1.725616
Nuclear Contribution:
0
0 -1.628111
1 3.719468
2 -1.455694
Total Dipole moment:
0
0 -1.698735
1 0.260991
2 0.269922
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
Number of atoms: 27
Geometry Index: 1
Coordinates:
0 C -2.883214512662 -1.246325617630 1.987331709697
1 H -0.301957707874 -3.343667154310 2.671331955874
2 N -0.361579014429 0.007000636355 -0.447238074018
3 C -2.167025262379 -2.272154818688 2.601225510098
4 C -2.295683528838 -0.496422200512 0.972454700541
5 H -2.849596511068 0.304267107267 0.492596367565
6 H -3.899186017374 -1.029085550814 2.295874635481
7 C -0.993120161197 -0.784722701482 0.569836582723
8 C -0.267165509800 -1.807149804305 1.177929088067
9 H -2.625022081392 -2.856255554788 3.390852136238
10 C -0.861970710119 -2.547257023782 2.195347076104
11 H 0.748453681671 -2.005014573529 0.860704317052
12 H -1.037035216319 0.504299893454 -1.022347542902
13 H 0.290714494593 -0.523499880003 -1.094220769148
14 C 0.066315880535 2.437549245742 0.430204086257
15 H -0.530451311352 2.762757599521 -0.420544891687
16 H -0.568433423670 2.306524175005 1.311054393421
17 C 0.780132263536 1.140486788773 0.165610925551
18 H 0.817759028662 3.196431460467 0.648746828754
19 O 1.617410786605 0.624593407745 0.842511902562
20 O 1.404674585914 1.531096771032 -1.522077568881
21 C 2.922856101873 0.967352820829 -3.258957706349
22 C 1.877137988405 0.565256193304 -2.244218138928
23 O 1.529686157277 -0.625171109526 -2.136141576640
24 H 2.747984572818 1.982375667454 -3.616864264266
25 H 3.899060842008 0.947973921739 -2.764190409975
26 H 2.939254584578 0.258760300681 -4.086811273196