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Пример файла-отчета программы Gaussian03W (Метод расчет – Хартри – Фока, базис - 3-21G):
Entering Link 1 = c:\program files (x86)\G03W\l1.exe PID= 3988.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
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Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
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Gaussian, Inc.
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Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
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Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
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---------------------------------------------------------------
Cite this work as:
Gaussian 03, Revision B.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
*********************************************
Gaussian 03: x86-Win32-G03RevB.03 4-May-2003
13-Jul-2015
*********************************************
%chk=tptl
Default route: MaxDisk=2000MB
--------------------
#HF/3-21G Pop=CHelpG
--------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,15=8,20=3,28=1/1,2;
99/5=1,9=1/99;
---------------
HF_3-21G_CHelpG
---------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 1.337 1.538 4.814
C 2.259 1.837 6.003
C 1.061 0.039 4.583
O 2.287 -0.598 4.31
C 0.151 -0.121 3.383
C 0.426 -0.618 5.782
C -1.186 -0.204 3.549
C 0.736 -0.149 2.029
O 1.116 -1.173 6.637
O -0.919 -0.663 5.907
C -2.069 -0.338 2.376
C -1.784 -0.144 4.932
C -0.08 -0.282 0.977
O -3.293 -0.382 2.497
N -1.475 -0.4 1.104
C 0.234 -0.304 -0.439
C -2.154 -0.478 -0.184
C -0.975 -0.413 -1.128
N 1.415 -0.22 -1.079
C -0.979 -0.441 -2.526
C 1.437 -0.245 -2.436
C 0.254 -0.358 -3.205
C 2.687 -0.143 -3.063
C 0.343 -0.371 -4.615
C 2.77 -0.134 -4.46
C 1.604 -0.237 -5.23
C -0.871 -0.475 -5.522
N -1.169 0.809 -6.139
C -2.102 0.679 -7.244
C -1.619 1.797 -5.176
O 1.725 -0.198 -6.578
H 0.369 2.07 4.971
H 1.795 1.971 3.893
H 2.424 2.935 6.108
H 1.823 1.476 6.963
H 3.259 1.362 5.875
H 2.819 -0.55 5.085
H 1.822 -0.042 1.879
H -2.713 -0.754 5.004
H -2.015 0.908 5.219
H -2.699 -1.445 -0.275
H -2.836 0.393 -0.317
H -1.942 -0.514 -3.049
H 3.607 -0.056 -2.459
H 3.752 -0.039 -4.954
H -0.622 -1.218 -6.314
H -1.78 -0.901 -5.045
H -2.256 1.667 -7.735
H -1.687 -0.003 -8.021
H -3.087 0.286 -6.901
H -1.782 2.778 -5.679
H -2.569 1.483 -4.684
H -0.843 1.969 -4.397
H 0.964 -0.236 -7.131
Stoichiometry C23H23N3O5
Framework group C1[X(C23H23N3O5)]
Deg. of freedom 156
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -4.842835 -1.204342 1.619545
2 6 0 -6.057646 -2.094021 1.912647
3 6 0 -4.629920 -0.888685 0.125702
4 8 0 -4.411707 -2.102362 -0.554553
5 6 0 -3.401981 -0.015812 -0.029084
6 6 0 -5.817860 -0.192189 -0.487622
7 6 0 -3.522632 1.328072 -0.066950
8 6 0 -2.070006 -0.645802 -0.101748
9 8 0 -6.706519 -0.834313 -1.047185
10 8 0 -5.896564 1.157063 -0.488062
11 6 0 -2.322138 2.174072 -0.196072
12 6 0 -4.882541 1.971021 0.038665
13 6 0 -0.992742 0.137398 -0.229612
14 8 0 -2.401057 3.402288 -0.199378
15 7 0 -1.073039 1.538996 -0.301398
16 6 0 0.410770 -0.224212 -0.289006
17 6 0 0.236262 2.175480 -0.383184
18 6 0 1.139499 0.963262 -0.373515
19 7 0 1.010523 -1.428589 -0.254492
20 6 0 2.536033 0.920111 -0.428603
21 6 0 2.365235 -1.496397 -0.306597
22 6 0 3.172919 -0.337516 -0.397475
23 6 0 2.949917 -2.769826 -0.256001
24 6 0 4.578468 -0.474456 -0.440717
25 6 0 4.343090 -2.901029 -0.276817
26 6 0 5.151363 -1.759482 -0.358253
27 6 0 5.525294 0.710362 -0.524319
28 7 0 6.175834 0.945803 0.756116
29 6 0 7.310202 1.843957 0.633880
30 6 0 5.247480 1.396829 1.776286
31 8 0 6.494797 -1.927918 -0.349325
32 1 0 -4.956088 -0.249012 2.184537
33 1 0 -3.930607 -1.707322 2.019976
34 1 0 -6.148150 -2.290316 3.006782
35 1 0 -7.008289 -1.613977 1.584237
36 1 0 -5.973441 -3.082140 1.404179
37 1 0 -5.203820 -2.608677 -0.508139
38 1 0 -1.956126 -1.739179 -0.031731
39 1 0 -4.933218 2.920964 -0.540443
40 1 0 -5.141903 2.178014 1.102770
41 1 0 0.328471 2.747652 -1.334242
42 1 0 0.409014 2.824326 0.505978
43 1 0 3.090952 1.866411 -0.481602
44 1 0 2.315822 -3.670837 -0.186088
45 1 0 4.804117 -3.901958 -0.222238
46 1 0 6.294312 0.458162 -1.290035
47 1 0 5.072617 1.648365 -0.912289
48 1 0 7.824365 1.949344 1.616464
49 1 0 8.059550 1.424505 -0.075780
50 1 0 6.994685 2.852216 0.278656
51 1 0 5.773820 1.511018 2.751923
52 1 0 4.783307 2.372723 1.501816
53 1 0 4.445119 0.642958 1.939057
54 1 0 7.073274 -1.185545 -0.374254
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3650365 0.0601139 0.0541023
Standard basis: 3-21G (6D, 7F)
There are 325 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
325 basis functions, 534 primitive gaussians, 325 cartesian basis functions
111 alpha electrons 111 beta electrons
nuclear repulsion energy 2978.9942992219 Hartrees.
NAtoms= 54 NActive= 54 NUniq= 54 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 325 RedAO= T NBF= 325
NBsUse= 325 1.00D-06 NBFU= 325
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Warning! Cutoffs for single-point calculations used.
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
No special actions if energy rises.
SCF Done: E(RHF) = -1414.07301992 A.U. after 8 cycles
Convg = 0.8648D-05 -V/T = 2.0029
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.51281 -20.48609 -20.46835 -20.45303 -20.42330
Alpha occ. eigenvalues -- -15.56221 -15.52343 -15.49609 -11.34392 -11.32124
Alpha occ. eigenvalues -- -11.27837 -11.27834 -11.26383 -11.26004 -11.25427
Alpha occ. eigenvalues -- -11.25186 -11.24150 -11.24016 -11.23149 -11.22656
Alpha occ. eigenvalues -- -11.22498 -11.22460 -11.21386 -11.21261 -11.20976
Alpha occ. eigenvalues -- -11.20694 -11.20512 -11.20410 -11.20398 -11.19720
Alpha occ. eigenvalues -- -11.18560 -1.47553 -1.41559 -1.40385 -1.39867
Alpha occ. eigenvalues -- -1.36634 -1.32098 -1.28150 -1.25971 -1.16529
Alpha occ. eigenvalues -- -1.16354 -1.12342 -1.08622 -1.07665 -1.06114
Alpha occ. eigenvalues -- -1.03688 -1.01502 -0.98194 -0.96759 -0.96023
Alpha occ. eigenvalues -- -0.95173 -0.92345 -0.86716 -0.86241 -0.86018
Alpha occ. eigenvalues -- -0.84907 -0.83469 -0.80599 -0.77783 -0.76854
Alpha occ. eigenvalues -- -0.75472 -0.74148 -0.72041 -0.70458 -0.69788
Alpha occ. eigenvalues -- -0.69565 -0.68150 -0.67137 -0.66713 -0.66296
Alpha occ. eigenvalues -- -0.65921 -0.65279 -0.64454 -0.63833 -0.62888
Alpha occ. eigenvalues -- -0.61545 -0.61060 -0.60043 -0.59902 -0.59391
Alpha occ. eigenvalues -- -0.58441 -0.58285 -0.58064 -0.57026 -0.56906
Alpha occ. eigenvalues -- -0.55847 -0.55670 -0.55528 -0.55163 -0.54698
Alpha occ. eigenvalues -- -0.53279 -0.52760 -0.52421 -0.51846 -0.51457
Alpha occ. eigenvalues -- -0.50783 -0.50352 -0.49937 -0.49674 -0.46910
Alpha occ. eigenvalues -- -0.44742 -0.44159 -0.43238 -0.42599 -0.42563
Alpha occ. eigenvalues -- -0.41699 -0.40583 -0.36740 -0.34914 -0.31673
Alpha occ. eigenvalues -- -0.29109
Alpha virt. eigenvalues -- 0.03933 0.07886 0.12255 0.15393 0.16740
Alpha virt. eigenvalues -- 0.19252 0.21132 0.24161 0.24596 0.25067
Alpha virt. eigenvalues -- 0.26453 0.26883 0.27518 0.27689 0.28896
Alpha virt. eigenvalues -- 0.29159 0.29915 0.30101 0.30739 0.31535
Alpha virt. eigenvalues -- 0.31919 0.32243 0.32762 0.33358 0.34135
Alpha virt. eigenvalues -- 0.34406 0.34674 0.34870 0.35299 0.35762
Alpha virt. eigenvalues -- 0.36289 0.37315 0.37761 0.38119 0.38990
Alpha virt. eigenvalues -- 0.39052 0.40228 0.40788 0.41455 0.42475
Alpha virt. eigenvalues -- 0.43152 0.43837 0.44849 0.45695 0.46642
Alpha virt. eigenvalues -- 0.46900 0.48168 0.49663 0.49912 0.50761
Alpha virt. eigenvalues -- 0.54221 0.54814 0.56572 0.57394 0.60018
Alpha virt. eigenvalues -- 0.61626 0.62469 0.66069 0.66955 0.68305
Alpha virt. eigenvalues -- 0.69683 0.72084 0.73693 0.76716 0.79550
Alpha virt. eigenvalues -- 0.80070 0.83690 0.86532 0.86945 0.89767
Alpha virt. eigenvalues -- 0.89932 0.90320 0.91755 0.92709 0.92888
Alpha virt. eigenvalues -- 0.93515 0.93842 0.94907 0.95627 0.96741
Alpha virt. eigenvalues -- 0.97107 0.97323 0.97762 0.98157 0.98641
Alpha virt. eigenvalues -- 0.99773 0.99929 1.00181 1.01216 1.01815
Alpha virt. eigenvalues -- 1.02418 1.03514 1.03680 1.04362 1.05062
Alpha virt. eigenvalues -- 1.05245 1.06119 1.06544 1.07133 1.07854
Alpha virt. eigenvalues -- 1.08658 1.09191 1.10163 1.11186 1.12082
Alpha virt. eigenvalues -- 1.12999 1.13884 1.15312 1.15866 1.16050
Alpha virt. eigenvalues -- 1.18242 1.19443 1.19675 1.21015 1.21931
Alpha virt. eigenvalues -- 1.23538 1.24572 1.24708 1.25234 1.26012
Alpha virt. eigenvalues -- 1.26184 1.26539 1.26984 1.27720 1.29571
Alpha virt. eigenvalues -- 1.30035 1.30120 1.31577 1.31948 1.32337
Alpha virt. eigenvalues -- 1.32656 1.33463 1.33703 1.33982 1.35303
Alpha virt. eigenvalues -- 1.36769 1.37463 1.38880 1.39560 1.40000
Alpha virt. eigenvalues -- 1.40788 1.41597 1.42233 1.43102 1.45252
Alpha virt. eigenvalues -- 1.46458 1.49084 1.50714 1.55752 1.55993
Alpha virt. eigenvalues -- 1.57127 1.58198 1.59124 1.62240 1.62542
Alpha virt. eigenvalues -- 1.63740 1.65451 1.67111 1.68929 1.70028
Alpha virt. eigenvalues -- 1.72516 1.74389 1.75091 1.77575 1.79189
Alpha virt. eigenvalues -- 1.79383 1.81906 1.82311 1.85234 1.86849
Alpha virt. eigenvalues -- 1.89251 1.91171 1.91804 1.92941 1.94913
Alpha virt. eigenvalues -- 1.95652 1.97828 1.98545 1.98985 2.00654
Alpha virt. eigenvalues -- 2.02685 2.03083 2.04426 2.06936 2.07459
Alpha virt. eigenvalues -- 2.07951 2.10139 2.13075 2.13661 2.19558
Alpha virt. eigenvalues -- 2.20195 2.23214 2.24129 2.27221 2.29527
Alpha virt. eigenvalues -- 2.30858 2.36494 2.38080 2.41055 2.44709
Alpha virt. eigenvalues -- 2.47461 2.54238 2.55148 2.59072 2.73409
Alpha virt. eigenvalues -- 2.81216 3.08761 3.30935 3.49920 3.58810
Alpha virt. eigenvalues -- 3.63521 3.74264 3.77122 3.87893
Condensed to atoms (all electrons):
Mulliken atomic charges:
1 C -0.386508
2 C -0.597895
3 C 0.001356
4 O -0.676657
5 C 0.124275
6 C 0.978655
7 C -0.306842
8 C -0.246623
9 O -0.596666
10 O -0.706118
11 C 0.978437
12 C -0.014664
13 C 0.533366
14 O -0.660510
15 N -1.087970
16 C 0.284519
17 C -0.087237
18 C -0.081360
19 N -0.795529
20 C -0.148031
21 C 0.287483
22 C -0.089360
23 C -0.181737
24 C -0.086083
25 C -0.235919
26 C 0.457473
27 C -0.188096
28 N -0.687285
29 C -0.343207
30 C -0.345858
31 O -0.777502
32 H 0.213084
33 H 0.248553
34 H 0.217063
35 H 0.226267
36 H 0.194948
37 H 0.412050
38 H 0.296154
39 H 0.283763
40 H 0.230769
41 H 0.266371
42 H 0.262666
43 H 0.261549
44 H 0.276798
45 H 0.273708
46 H 0.208530
47 H 0.199451
48 H 0.212971
49 H 0.191526
50 H 0.171059
51 H 0.209490
52 H 0.158401
53 H 0.233598
54 H 0.433325
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1 C 0.075128
2 C 0.040383
3 C 0.001356
4 O -0.264608
5 C 0.124275
6 C 0.978655
7 C -0.306842
8 C 0.049532
9 O -0.596666
10 O -0.706118
11 C 0.978437
12 C 0.499867
13 C 0.533366
14 O -0.660510
15 N -1.087970
16 C 0.284519
17 C 0.441799
18 C -0.081360
19 N -0.795529
20 C 0.113518
21 C 0.287483
22 C -0.089360
23 C 0.095061
24 C -0.086083
25 C 0.037789
26 C 0.457473
27 C 0.219885
28 N -0.687285
29 C 0.232349
30 C 0.255632
31 O -0.344177
32 H 0.000000
33 H 0.000000
34 H 0.000000
35 H 0.000000
36 H 0.000000
37 H 0.000000
38 H 0.000000
39 H 0.000000
40 H 0.000000
41 H 0.000000
42 H 0.000000
43 H 0.000000
44 H 0.000000
45 H 0.000000
46 H 0.000000
47 H 0.000000
48 H 0.000000
49 H 0.000000
50 H 0.000000
51 H 0.000000
52 H 0.000000
53 H 0.000000
54 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 18941.5875
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 7.1440 Y= 0.8300 Z= 3.5146 Tot= 8.0049
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -189.0929 YY= -186.9492 ZZ= -185.6071
XY= 24.0883 XZ= -25.3683 YZ= -3.0221
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.8765 YY= 0.2672 ZZ= 1.6093
XY= 24.0883 XZ= -25.3683 YZ= -3.0221
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 376.4576 YYY= -81.7849 ZZZ= 11.0228 XYY= 15.5317
XXY= 73.8497 XXZ= 119.1509 XZZ= -8.4279 YZZ= 13.3192
YYZ= 7.4222 XYZ= 17.9368
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=-22048.0550 YYYY= -3223.8475 ZZZZ= -802.1942 XXXY= 731.2127
XXXZ= -977.6834 YYYX= 166.8293 YYYZ= 5.6649 ZZZX= 55.1887
ZZZY= -4.7640 XXYY= -4005.8069 XXZZ= -3695.2216 YYZZ= -668.6147
XXYZ= -32.9228 YYXZ= 1.8914 ZZXY= 37.4046
N-N= 2.978994299222D+03 E-N=-9.262554301958D+03 KE= 1.409974235861D+03
Breneman (CHELPG) radii used.
Generate Potential Derived Charges using the Breneman model, NDens= 1.
Grid spacing= 0.300 Box extension= 2.800
NStep X,Y,Z= 70 45 35 Total possible points= 110250
Number of Points to Fit= 27899
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at -4.842835 -1.204342 1.619545
Atomic Center 2 is at -6.057646 -2.094021 1.912647
Atomic Center 3 is at -4.629920 -0.888685 0.125702
Atomic Center 4 is at -4.411707 -2.102362 -0.554553
Atomic Center 5 is at -3.401981 -0.015812 -0.029084
Atomic Center 6 is at -5.817860 -0.192189 -0.487622
Atomic Center 7 is at -3.522632 1.328072 -0.066950
Atomic Center 8 is at -2.070006 -0.645802 -0.101748
Atomic Center 9 is at -6.706519 -0.834313 -1.047185
Atomic Center 10 is at -5.896564 1.157063 -0.488062
Atomic Center 11 is at -2.322138 2.174072 -0.196072
Atomic Center 12 is at -4.882541 1.971021 0.038665
Atomic Center 13 is at -0.992742 0.137398 -0.229612
Atomic Center 14 is at -2.401057 3.402288 -0.199378
Atomic Center 15 is at -1.073039 1.538996 -0.301398
Atomic Center 16 is at 0.410770 -0.224212 -0.289006
Atomic Center 17 is at 0.236262 2.175480 -0.383184
Atomic Center 18 is at 1.139499 0.963262 -0.373515
Atomic Center 19 is at 1.010523 -1.428589 -0.254492
Atomic Center 20 is at 2.536033 0.920111 -0.428603
Atomic Center 21 is at 2.365235 -1.496397 -0.306597
Atomic Center 22 is at 3.172919 -0.337516 -0.397475
Atomic Center 23 is at 2.949917 -2.769826 -0.256001
Atomic Center 24 is at 4.578468 -0.474456 -0.440717
Atomic Center 25 is at 4.343090 -2.901029 -0.276817
Atomic Center 26 is at 5.151363 -1.759482 -0.358253
Atomic Center 27 is at 5.525294 0.710362 -0.524319
Atomic Center 28 is at 6.175834 0.945803 0.756116
Atomic Center 29 is at 7.310202 1.843957 0.633880
Atomic Center 30 is at 5.247480 1.396829 1.776286
Atomic Center 31 is at 6.494797 -1.927918 -0.349325
Atomic Center 32 is at -4.956088 -0.249012 2.184537
Atomic Center 33 is at -3.930607 -1.707322 2.019976
Atomic Center 34 is at -6.148150 -2.290316 3.006782
Atomic Center 35 is at -7.008289 -1.613977 1.584237
Atomic Center 36 is at -5.973441 -3.082140 1.404179
Atomic Center 37 is at -5.203820 -2.608677 -0.508139
Atomic Center 38 is at -1.956126 -1.739179 -0.031731
Atomic Center 39 is at -4.933218 2.920964 -0.540443
Atomic Center 40 is at -5.141903 2.178014 1.102770
Atomic Center 41 is at 0.328471 2.747652 -1.334242
Atomic Center 42 is at 0.409014 2.824326 0.505978
Atomic Center 43 is at 3.090952 1.866411 -0.481602
Atomic Center 44 is at 2.315822 -3.670837 -0.186088
Atomic Center 45 is at 4.804117 -3.901958 -0.222238
Atomic Center 46 is at 6.294312 0.458162 -1.290035
Atomic Center 47 is at 5.072617 1.648365 -0.912289
Atomic Center 48 is at 7.824365 1.949344 1.616464
Atomic Center 49 is at 8.059550 1.424505 -0.075780
Atomic Center 50 is at 6.994685 2.852216 0.278656
Atomic Center 51 is at 5.773820 1.511018 2.751923
Atomic Center 52 is at 4.783307 2.372723 1.501816
Atomic Center 53 is at 4.445119 0.642958 1.939057
Atomic Center 54 is at 7.073274 -1.185545 -0.374254
27899 points will be used for fitting atomic charges
Fitting point charges to eletrostatic potential
Charges from ESP fit, RMS= 0.00354 RRMS= 0.18549:
Charge= 0.00000 Dipole= 7.2430 0.8116 3.3947 Tot= 8.0401
1 C -0.061059
2 C -0.180555
3 C 0.294707
4 O -0.721162
5 C 0.135714
6 C 0.945673
7 C -0.425548
8 C -0.342761
9 O -0.642865
10 O -0.598224
11 C 0.831662
12 C 0.316332
13 C 0.095700
14 O -0.660724
15 N -0.368422
16 C 0.444802
17 C 0.105450
18 C -0.131435
19 N -0.616363
20 C -0.301902
21 C 0.380841
22 C 0.211807
23 C -0.229542
24 C -0.634793
25 C -0.350671
26 C 0.670953
27 C 0.613203
28 N -0.527321
29 C -0.277913
30 C 0.076558
31 O -0.783111
32 H 0.008184
33 H 0.061053
34 H 0.075302
35 H 0.053301
36 H 0.046083
37 H 0.468357
38 H 0.206334
39 H 0.096828
40 H 0.028857
41 H 0.083983
42 H 0.084787
43 H 0.237992
44 H 0.193216
45 H 0.215122
46 H -0.048499
47 H -0.069541
48 H 0.148996
49 H 0.107867
50 H 0.104390
51 H 0.060513
52 H 0.012760
53 H 0.024585
54 H 0.530502
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -14.604657
2 Atom -14.618161
3 Atom -14.537236
4 Atom -22.180525
5 Atom -14.570362
6 Atom -14.462623
7 Atom -14.598158
8 Atom -14.609494
9 Atom -22.203471
10 Atom -22.136787
11 Atom -14.482893
12 Atom -14.543331
13 Atom -14.544590
14 Atom -22.232693
15 Atom -18.160241
16 Atom -14.558634
17 Atom -14.550320
18 Atom -14.587027
19 Atom -18.212369
20 Atom -14.581620
21 Atom -14.568859
22 Atom -14.586353
23 Atom -14.599304
24 Atom -14.603187
25 Atom -14.603599
26 Atom -14.527940
27 Atom -14.575006
28 Atom -18.224582
29 Atom -14.589051
30 Atom -14.595718
31 Atom -22.158630
32 Atom -1.078683
33 Atom -1.079739
34 Atom -1.085013
35 Atom -1.089420
36 Atom -1.085962
37 Atom -0.959871
38 Atom -1.069064
39 Atom -1.076028
40 Atom -1.075810
41 Atom -1.058845
42 Atom -1.057473
43 Atom -1.044626
44 Atom -1.064908
45 Atom -1.065878
46 Atom -1.071426
47 Atom -1.077990
48 Atom -1.082368
49 Atom -1.080742
50 Atom -1.089483
51 Atom -1.088060
52 Atom -1.093697
53 Atom -1.090451
54 Atom -0.934152
-----------------------------------------------------------------
1|1|UNPC-UNK|SP|RHF|3-21G|C23H23N3O5|PCUSER|13-Jul-2015|0||#HF/3-21G P
OP=CHELPG||HF_3-21G_CHelpG||0,1|C,0,1.337,1.538,4.814|C,0,2.259,1.837,
6.003|C,0,1.061,0.039,4.583|O,0,2.287,-0.598,4.31|C,0,0.151,-0.121,3.3
83|C,0,0.426,-0.618,5.782|C,0,-1.186,-0.204,3.549|C,0,0.736,-0.149,2.0
29|O,0,1.116,-1.173,6.637|O,0,-0.919,-0.663,5.907|C,0,-2.069,-0.338,2.
376|C,0,-1.784,-0.144,4.932|C,0,-0.08,-0.282,0.977|O,0,-3.293,-0.382,2
.497|N,0,-1.475,-0.4,1.104|C,0,0.234,-0.304,-0.439|C,0,-2.154,-0.478,-
0.184|C,0,-0.975,-0.413,-1.128|N,0,1.415,-0.22,-1.079|C,0,-0.979,-0.44
1,-2.526|C,0,1.437,-0.245,-2.436|C,0,0.254,-0.358,-3.205|C,0,2.687,-0.
143,-3.063|C,0,0.343,-0.371,-4.615|C,0,2.77,-0.134,-4.46|C,0,1.604,-0.
237,-5.23|C,0,-0.871,-0.475,-5.522|N,0,-1.169,0.809,-6.139|C,0,-2.102,
0.679,-7.244|C,0,-1.619,1.797,-5.176|O,0,1.725,-0.198,-6.578|H,0,0.369
,2.07,4.971|H,0,1.795,1.971,3.893|H,0,2.424,2.935,6.108|H,0,1.823,1.47
6,6.963|H,0,3.259,1.362,5.875|H,0,2.819,-0.55,5.085|H,0,1.822,-0.042,1
.879|H,0,-2.713,-0.754,5.004|H,0,-2.015,0.908,5.219|H,0,-2.699,-1.445,
-0.275|H,0,-2.836,0.393,-0.317|H,0,-1.942,-0.514,-3.049|H,0,3.607,-0.0
56,-2.459|H,0,3.752,-0.039,-4.954|H,0,-0.622,-1.218,-6.314|H,0,-1.78,-
0.901,-5.045|H,0,-2.256,1.667,-7.735|H,0,-1.687,-0.003,-8.021|H,0,-3.0
87,0.286,-6.901|H,0,-1.782,2.778,-5.679|H,0,-2.569,1.483,-4.684|H,0,-0
.843,1.969,-4.397|H,0,0.964,-0.236,-7.131||Version=x86-Win32-G03RevB.0
3|State=1-A|HF=-1414.0730199|RMSD=8.648e-006|Dipole=-0.467719,1.423043
1,-2.770334|PG=C01 [X(C23H23N3O5)]||@
... A MOLECULAR SYSTEM... (PASSES)... FROM ONE STATE OF EQUILIBRIUM
TO ANOTHER... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS,
BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED.
-- HENRY EYRING, 1945
Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds.
File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 11 Scr= 1
Normal termination of Gaussian 03 at Mon Jul 13 20:58:40 2015.
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