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

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

-------------------------------------------------------------
# -----------------------------------------------------------
$ SCF_Energy
description: The SCF energy
geom. index: 1
prop. index: 1
SCF Energy: -668.9132997733
# -----------------------------------------------------------
$ DFT_Energy
description: The DFT energy
geom. index: 1
prop. index: 1
Number of Alpha Electrons 52.0000237727
Number of Beta Electrons 52.0000237727
Total number of Electrons 104.0000475454
Exchange energy -69.7839789289
Correlation energy -4.1748621897
Correlation energy NL 0.0000000000
Exchange-Correlation energy -73.9588411186
Embedding correction 0.0000000000
Total DFT Energy (No VdW correction) -668.9132997733
# -----------------------------------------------------------
$ 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 : 28
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 6.1393 6.0000 -0.1393 3.9739 3.9739 0.0000
1 0 0.8572 1.0000 0.1428 0.9350 0.9350 0.0000
2 0 7.7883 7.0000 -0.7883 2.9115 2.9115 0.0000
3 0 6.1134 6.0000 -0.1134 3.9347 3.9347 -0.0000
4 0 6.1614 6.0000 -0.1614 3.9213 3.9213 -0.0000
5 0 0.8712 1.0000 0.1288 0.9381 0.9381 0.0000
6 0 0.8638 1.0000 0.1362 0.9361 0.9361 0.0000
7 0 5.7253 6.0000 0.2747 3.8837 3.8837 0.0000
8 0 6.1299 6.0000 -0.1299 3.9206 3.9206 0.0000
9 0 0.8641 1.0000 0.1359 0.9360 0.9360 0.0000
10 0 6.1404 6.0000 -0.1404 3.9553 3.9553 -0.0000
11 0 0.8269 1.0000 0.1731 0.9383 0.9383 0.0000
12 0 0.6479 1.0000 0.3521 0.8482 0.8482 -0.0000
13 0 0.5697 1.0000 0.4303 0.8314 0.8314 0.0000
14 0 6.4891 6.0000 -0.4891 3.8058 3.8058 0.0000
15 0 0.8428 1.0000 0.1572 0.9404 0.9404 0.0000
16 0 0.8289 1.0000 0.1711 0.9320 0.9320 -0.0000
17 0 5.4377 6.0000 0.5623 3.9056 3.9056 -0.0000
18 0 0.8036 1.0000 0.1964 0.9325 0.9325 -0.0000
19 0 8.4049 8.0000 -0.4049 2.1565 2.1565 -0.0000
20 0 8.5420 8.0000 -0.5420 1.9501 1.9501 -0.0000
 21 0 6.5139 6.0000 -0.5139 3.8125 3.8125 0.0000
22 0 5.4181 6.0000 0.5819 3.9919 3.9919 -0.0000
23 0 8.5295 8.0000 -0.5295 2.0005 2.0005 -0.0000
24 0 0.8363 1.0000 0.1637 0.9365 0.9365 0.0000
25 0 0.8217 1.0000 0.1783 0.9296 0.9296 -0.0000
26 0 0.8326 1.0000 0.1674 0.9359 0.9359 -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
1.454741
0 6 4 6
1.451578
0 6 6 1
0.927212
1 1 10 6
0.927352
2 7 7 6
0.851799
2 7 12 1
0.822338
2 7 13 1
0.603989
2 7 17 6
0.519109
3 6 9 1
0.930115
3 6 10 6
1.446901
4 6 5 1
0.922351
4 6 7 6
1.427140
7 6 8 6
1.440419
8 6 10 6
1.440951
8 6 11 1
0.909557
13 1 23 8
0.222634
14 6 15 1
0.934910
14 6 16 1
0.928442
14 6 17 6
0.981590
14 6 18 1
0.934609
17 6 19 8
1.947511
17 6 20 8
0.402730
20 8 22 6
1.322776
21 6 22 6
0.989425
21 6 24 1
0.940421
 21 6 25 1
0.933967
21 6 26 1
0.940354
22 6 23 8
1.631978
# -----------------------------------------------------------
$ 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-irc.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) : 4.2905658851
Electronic Contribution:
0
0 -0.025217
1 -3.517559
2 1.729733
Nuclear Contribution:
0
0 -1.628111
1 3.719468
2 -1.455694
Total Dipole moment:
0
0 -1.653328
1 0.201909
2 0.274039
# -------------------------------------------------------------
----------------------- !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