Entering Gaussian System, Link 0=g03
Input=a0005.gjf
Output=a0005.log
Initial command:
l1.exe .\gxx.inp a0005.log /scrdir=.\
Entering Link 1 = l1.exe PID= 5556.
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:
RESTRICTED RIGHTS LEGEND
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.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
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Gaussian, Inc.
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---------------------------------------------------------------
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
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 03, Revision B.04,
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.04 2-Jun-2003
17-Dec-2010
*********************************************
%nproc=1
Will use up to 1 processors via shared memory.
------------------------------------------
# b3lyp/6-31g* pop=full gfprint freq=raman
------------------------------------------
1/10=4,30=1,38=1121/1,3,6;
2/17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3;
4/69=2/1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=3,28=1/1;
7/10=1,25=1/1,2,3,16;
1/38=1120/6(3);
7/8=1,25=1,44=-1/16;
1/10=4,30=1,38=1120/3;
99//99;
3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3,69=2/1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=101,13=10/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/7=1,10=1/16;
1/38=1120/6(-8);
7/8=1,25=1,44=-1/16;
1/10=4,30=1,38=1120/3;
99//99;
------------------------------------
Chlorocyanogen ( Cyanogen chloride )
------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N -1.82435 -0.00026 0.
C -0.66104 -0.0001 0.
Cl 0.98451 0.00014 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
NDeriv= 3 NFrqRd= 0 LFDDif= 0
Differentiate once with respect to electric field.
Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.824348 -0.000265 0.000000
2 6 0 -0.661041 -0.000096 0.000000
3 17 0 0.984511 0.000143 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 N 0.000000
2 C 1.163307 0.000000
3 Cl 2.808859 1.645552 0.000000
Stoichiometry CClN
Framework group C*V[C*(NCCl)]
Deg. of freedom 2
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 -1.824348
2 6 0 0.000000 0.000000 -0.661041
3 17 0 0.000000 0.000000 0.984511
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 5.8951026 5.8951026
Standard basis: 6-31G(d) (6D, 7F)
AO basis set:
Atom N1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 -3.447518517346
0.4173511460D+04 0.1834772160D-02
0.6274579110D+03 0.1399462700D-01
0.1429020930D+03 0.6858655181D-01
0.4023432930D+02 0.2322408730D+00
0.1282021290D+02 0.4690699481D+00
0.4390437010D+01 0.3604551991D+00
Atom N1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 -3.447518517346
0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01
0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00
0.7722183966D+00 0.1145851947D+01 0.7408951398D+00
Atom N1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 -3.447518517346
0.2120314975D+00 0.1000000000D+01 0.1000000000D+01
Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 -3.447518517346
0.8000000000D+00 0.1000000000D+01
Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 -1.249187396626
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
Atom C2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.000000000000 -1.249187396626
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
Atom C2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.000000000000 -1.249187396626
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 -1.249187396626
0.8000000000D+00 0.1000000000D+01
Atom Cl3 Shell 9 S 6 bf 31 - 31 0.000000000000 0.000000000000 1.860456117716
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
Atom Cl3 Shell 10 SP 6 bf 32 - 35 0.000000000000 0.000000000000 1.860456117716
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
Atom Cl3 Shell 11 SP 3 bf 36 - 39 0.000000000000 0.000000000000 1.860456117716
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
Atom Cl3 Shell 12 SP 1 bf 40 - 43 0.000000000000 0.000000000000 1.860456117716
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
Atom Cl3 Shell 13 D 1 bf 44 - 49 0.000000000000 0.000000000000 1.860456117716
0.7500000000D+00 0.1000000000D+01
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 3 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
49 basis functions, 108 primitive gaussians, 49 cartesian basis functions
15 alpha electrons 15 beta electrons
nuclear repulsion energy 74.3256869402 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 49 RedAO= T NBF= 26 3 10 10
NBsUse= 49 1.00D-06 NBFU= 26 3 10 10
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG)
(SG) (PI) (PI) (PI) (PI)
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA)
(PI) (PI) (SG) (SG) (SG) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 1291486.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -553.008296437 A.U. after 13 cycles
Convg = 0.3362D-08 -V/T = 2.0041
S**2 = 0.0000
Range of M.O.s used for correlation: 1 49
NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0
NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 1181452.
There are 12 degrees of freedom in the 1st order CPHF.
9 vectors were produced by pass 0.
AX will form 9 AO Fock derivatives at one time.
9 vectors were produced by pass 1.
9 vectors were produced by pass 2.
9 vectors were produced by pass 3.
9 vectors were produced by pass 4.
9 vectors were produced by pass 5.
5 vectors were produced by pass 6.
1 vectors were produced by pass 7.
Inv2: IOpt= 1 Iter= 1 AM= 9.06D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 60 with in-core refinement.
Isotropic polarizability for W= 0.000000 21.61 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG)
(PI) (PI) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
(PI) (PI) (SG) (SG) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -101.63686 -14.36823 -10.29640 -9.55187 -7.31713
Alpha occ. eigenvalues -- -7.30535 -7.30535 -0.96488 -0.90658 -0.58072
Alpha occ. eigenvalues -- -0.43983 -0.43983 -0.39057 -0.33626 -0.33626
Alpha virt. eigenvalues -- -0.01491 0.01595 0.01595 0.17506 0.34173
Alpha virt. eigenvalues -- 0.39977 0.39977 0.52637 0.53288 0.53288
Alpha virt. eigenvalues -- 0.65699 0.73938 0.73938 0.76586 0.79092
Alpha virt. eigenvalues -- 0.79092 0.87668 0.87668 0.94386 1.20841
Alpha virt. eigenvalues -- 1.48566 1.48783 1.48783 1.58836 1.58836
Alpha virt. eigenvalues -- 1.92806 1.92807 2.56610 2.56610 2.60067
Alpha virt. eigenvalues -- 2.97798 3.83113 4.00634 4.39852
Molecular Orbital Coefficients
1 2 3 4 5
(SG)--O (SG)--O (SG)--O (SG)--O (SG)--O
EIGENVALUES -- -101.63686 -14.36823 -10.29640 -9.55187 -7.31713
1 1 N 1S 0.00000 0.99280 -0.00047 0.00028 -0.00059
2 2S 0.00003 0.03453 0.00034 0.00112 -0.00252
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00011 0.00229 0.00004 0.00026 -0.00074
6 3S 0.00062 0.00569 -0.00775 -0.01062 0.02420
7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00021 0.00084 -0.00284 -0.00358 0.00739
10 4XX -0.00003 -0.00830 0.00017 0.00055 -0.00103
11 4YY -0.00003 -0.00830 0.00017 0.00055 -0.00103
12 4ZZ 0.00006 -0.00700 0.00052 0.00057 -0.00149
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 C 1S 0.00000 0.00006 0.99259 -0.00024 0.00004
17 2S 0.00016 0.00019 0.04932 0.00017 -0.00165
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00011 0.00079 0.00120 -0.00054 0.00050
21 3S -0.00039 -0.00186 -0.00525 0.00805 -0.00976
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 3PZ 0.00052 0.00165 -0.00882 -0.00678 0.02054
25 4XX 0.00000 0.00007 -0.01020 -0.00016 -0.00026
26 4YY 0.00000 0.00007 -0.01020 -0.00016 -0.00026
27 4ZZ -0.00028 -0.00149 -0.00871 -0.00119 0.00296
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 Cl 1S 0.99600 -0.00001 -0.00003 -0.28467 -0.00230
32 2S 0.01517 0.00001 0.00002 1.02224 0.00840
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ -0.00006 0.00004 -0.00008 -0.00759 0.99019
36 3S -0.02108 -0.00032 0.00035 0.07365 0.00058
37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00003 -0.00014 0.00009 -0.00183 0.03201
40 4S 0.00138 -0.00044 0.00626 -0.01050 -0.00939
41 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 4PZ 0.00008 0.00022 -0.00349 0.00035 -0.00331
44 5XX 0.00758 0.00007 -0.00028 -0.01661 0.00023
45 5YY 0.00758 0.00007 -0.00028 -0.01661 0.00023
46 5ZZ 0.00761 0.00036 -0.00075 -0.01536 -0.00308
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PI)--O (PI)--O (SG)--O (SG)--O (SG)--O
EIGENVALUES -- -7.30535 -7.30535 -0.96488 -0.90658 -0.58072
1 1 N 1S 0.00000 0.00000 -0.10365 0.15467 -0.05556
2 2S 0.00000 0.00000 0.20313 -0.31242 0.12018
3 2PX -0.00012 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.00012 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.11804 -0.16806 -0.00261
6 3S 0.00000 0.00000 0.25790 -0.33968 0.14789
7 3PX -0.00039 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 -0.00039 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.05698 -0.06170 -0.00305
10 4XX 0.00000 0.00000 -0.01037 0.01561 -0.00455
11 4YY 0.00000 0.00000 -0.01037 0.01561 -0.00455
12 4ZZ 0.00000 0.00000 0.00418 -0.00950 -0.00091
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ -0.00029 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.00029 0.00000 0.00000 0.00000
16 2 C 1S 0.00000 0.00000 -0.14425 0.07314 0.10093
17 2S 0.00000 0.00000 0.28137 -0.13275 -0.22373
18 2PX -0.00032 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.00032 0.00000 0.00000 0.00000
20 2PZ 0.00000 0.00000 -0.01242 0.28704 -0.26591
21 3S 0.00000 0.00000 0.11064 -0.01757 -0.26475
22 3PX 0.00131 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00131 0.00000 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.10961 -0.06063 -0.08104
25 4XX 0.00000 0.00000 -0.01830 0.01024 0.00666
26 4YY 0.00000 0.00000 -0.01830 0.01024 0.00666
27 4ZZ 0.00000 0.00000 0.02413 0.00364 -0.01473
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ -0.00072 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 -0.00072 0.00000 0.00000 0.00000
31 3 Cl 1S 0.00000 0.00000 0.05830 0.05177 0.03622
32 2S 0.00000 0.00000 -0.26022 -0.23058 -0.16617
33 2PX 0.99116 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.99116 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.05136 0.02636 -0.21123
36 3S 0.00000 0.00000 0.52708 0.47696 0.34912
37 3PX 0.02805 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.02805 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 -0.11859 -0.06575 0.52617
40 4S 0.00000 0.00000 0.10880 0.20159 0.27763
41 4PX -0.00791 0.00000 0.00000 0.00000 0.00000
42 4PY 0.00000 -0.00791 0.00000 0.00000 0.00000
43 4PZ 0.00000 0.00000 0.02343 -0.02298 0.11431
44 5XX 0.00000 0.00000 -0.01698 -0.01163 0.01647
45 5YY 0.00000 0.00000 -0.01698 -0.01163 0.01647
46 5ZZ 0.00000 0.00000 0.02794 0.01268 -0.06103
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ -0.00047 0.00000 0.00000 0.00000 0.00000
49 5YZ 0.00000 -0.00047 0.00000 0.00000 0.00000
11 12 13 14 15
(PI)--O (PI)--O (SG)--O (PI)--O (PI)--O
EIGENVALUES -- -0.43983 -0.43983 -0.39057 -0.33626 -0.33626
1 1 N 1S 0.00000 0.00000 0.12184 0.00000 0.00000
2 2S 0.00000 0.00000 -0.26139 0.00000 0.00000
3 2PX 0.00000 0.21231 0.00000 0.00000 -0.41464
4 2PY 0.21231 0.00000 0.00000 -0.41464 0.00000
5 2PZ 0.00000 0.00000 0.49444 0.00000 0.00000
6 3S 0.00000 0.00000 -0.45199 0.00000 0.00000
7 3PX 0.00000 0.08970 0.00000 0.00000 -0.24629
8 3PY 0.08970 0.00000 0.00000 -0.24629 0.00000
9 3PZ 0.00000 0.00000 0.26183 0.00000 0.00000
10 4XX 0.00000 0.00000 -0.00393 0.00000 0.00000
11 4YY 0.00000 0.00000 -0.00393 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.04701 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.02039 0.00000 0.00000 -0.02811
15 4YZ 0.02039 0.00000 0.00000 -0.02811 0.00000
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14 4XZ 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000
16 2 C 1S -0.03595 0.15515 -0.35578 0.25951
17 2S 1.26459 -1.06878 2.06829 -1.72381
18 2PX 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000
20 2PZ -1.21207 -0.41509 -0.00109 -0.28180
21 3S 2.19746 -3.06127 -1.49350 -0.83749
22 3PX 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000
24 3PZ -0.29668 2.69546 2.97541 -0.05367
25 4XX -0.76046 0.57565 -1.27269 0.86177
26 4YY -0.76046 0.57565 -1.27269 0.86177
27 4ZZ 1.13209 0.88513 -1.46392 1.78196
28 4XY 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000
31 3 Cl 1S -0.02262 -0.06141 0.08441 0.13188
32 2S 0.12760 0.25767 -0.41090 -0.63079
33 2PX 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000
35 2PZ -0.07599 -0.04302 0.00196 -0.06819
36 3S -0.50799 -1.89692 2.62235 4.41657
37 3PX 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.30145 0.21846 0.09258 0.25455
40 4S -0.52248 -0.68317 -1.19460 0.36029
41 4PX 0.00000 0.00000 0.00000 0.00000
42 4PY 0.00000 0.00000 0.00000 0.00000
43 4PZ 0.29705 0.27450 0.60368 -0.23121
44 5XX 0.37712 0.79161 -1.22218 -1.93532
45 5YY 0.37712 0.79161 -1.22218 -1.93532
46 5ZZ -0.12209 0.66477 -1.09737 -2.25517
47 5XY 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000
DENSITY MATRIX.
1 2 3 4 5
1 1 N 1S 2.07651
2 2S -0.14724 0.44567
3 2PX 0.00000 0.00000 0.43401
4 2PY 0.00000 0.00000 0.00000 0.43401
5 2PZ 0.04887 -0.10598 0.00000 0.00000 0.57331
6 3S -0.27384 0.58910 0.00000 0.00000 -0.27269
7 3PX 0.00000 0.00000 0.24234 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.24234 0.00000
9 3PZ 0.03491 -0.07590 0.00000 0.00000 0.29311
10 4XX -0.00994 -0.01358 0.00000 0.00000 -0.01159
11 4YY -0.00994 -0.01358 0.00000 0.00000 -0.01159
12 4ZZ -0.00614 -0.01763 0.00000 0.00000 0.05064
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.03197 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.03197 0.00000
16 2 C 1S 0.02109 -0.03771 0.00000 0.00000 -0.13786
17 2S -0.03237 0.05380 0.00000 0.00000 0.28197
18 2PX 0.00000 0.00000 0.38386 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.38386 0.00000
20 2PZ 0.06938 -0.13436 0.00000 0.00000 -0.31345
21 3S 0.03183 -0.08170 0.00000 0.00000 0.17326
22 3PX 0.00000 0.00000 0.21518 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21518 0.00000
24 3PZ -0.01702 0.03677 0.00000 0.00000 0.09613
25 4XX 0.00529 -0.00994 0.00000 0.00000 -0.01213
26 4YY 0.00529 -0.00994 0.00000 0.00000 -0.01213
27 4ZZ -0.01156 0.01751 0.00000 0.00000 -0.02126
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.02152 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.02152 0.00000
31 3 Cl 1S -0.00043 -0.00016 0.00000 0.00000 -0.00444
32 2S 0.00188 0.00021 0.00000 0.00000 0.01831
33 2PX 0.00000 0.00000 0.05653 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.05653 0.00000
35 2PZ 0.00439 -0.01811 0.00000 0.00000 -0.06003
36 3S -0.00463 0.00768 0.00000 0.00000 -0.05190
37 3PX 0.00000 0.00000 -0.15401 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.15401 0.00000
39 3PZ -0.01328 0.03070 0.00000 0.00000 0.15871
40 4S -0.00075 0.00390 0.00000 0.00000 -0.07932
41 4PX 0.00000 0.00000 -0.11513 0.00000 0.00000
42 4PY 0.00000 0.00000 0.00000 -0.11513 0.00000
43 4PZ -0.00070 0.00094 0.00000 0.00000 0.10808
44 5XX -0.00100 0.00262 0.00000 0.00000 0.00297
45 5YY -0.00100 0.00262 0.00000 0.00000 0.00297
46 5ZZ 0.00404 -0.00785 0.00000 0.00000 -0.00374
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 -0.02708 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 -0.02708 0.00000
6 7 8 9 10
6 3S 0.81770
7 3PX 0.00000 0.13741
8 3PY 0.00000 0.00000 0.13741
9 3PZ -0.16580 0.00000 0.00000 0.15138
10 4XX -0.01391 0.00000 0.00000 -0.00517 0.00092
11 4YY -0.01391 0.00000 0.00000 -0.00517 0.00092
12 4ZZ -0.03433 0.00000 0.00000 0.02623 -0.00062
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.01750 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.01750 0.00000 0.00000
16 2 C 1S -0.03761 0.00000 0.00000 -0.07343 0.00531
17 2S 0.01312 0.00000 0.00000 0.13939 -0.00928
18 2PX 0.00000 0.20515 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.20515 0.00000 0.00000
20 2PZ -0.08309 0.00000 0.00000 -0.14929 0.01334
21 3S -0.13772 0.00000 0.00000 0.09027 -0.00149
22 3PX 0.00000 0.11558 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.11558 0.00000 0.00000
24 3PZ 0.02982 0.00000 0.00000 0.04707 -0.00390
25 4XX -0.01031 0.00000 0.00000 -0.00563 0.00067
26 4YY -0.01031 0.00000 0.00000 -0.00563 0.00067
27 4ZZ 0.02949 0.00000 0.00000 -0.01117 -0.00003
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.01358 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.01358 0.00000 0.00000
31 3 Cl 1S 0.01342 0.00000 0.00000 0.00210 -0.00028
32 2S -0.04879 0.00000 0.00000 -0.00692 0.00080
33 2PX 0.00000 0.04915 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.04915 0.00000 0.00000
35 2PZ 0.05171 0.00000 0.00000 -0.01475 0.00014
36 3S 0.06253 0.00000 0.00000 -0.00898 0.00098
37 3PX 0.00000 -0.13311 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 -0.13311 0.00000 0.00000
39 3PZ -0.01231 0.00000 0.00000 0.08052 -0.00577
40 4S 0.03369 0.00000 0.00000 -0.03323 0.00182
41 4PX 0.00000 -0.08650 0.00000 0.00000 0.00000
42 4PY 0.00000 0.00000 -0.08650 0.00000 0.00000
43 4PZ -0.02583 0.00000 0.00000 0.05530 -0.00300
44 5XX 0.00150 0.00000 0.00000 0.00120 -0.00021
45 5YY 0.00150 0.00000 0.00000 0.00120 -0.00021
46 5ZZ -0.00620 0.00000 0.00000 -0.00132 0.00040
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 -0.01322 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 -0.01322 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00092
12 4ZZ -0.00062 0.00474
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00241
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00241
16 2 C 1S 0.00531 -0.00924 0.00000 0.00000 0.00000
17 2S -0.00928 0.02147 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.02979 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.02979
20 2PZ 0.01334 -0.02557 0.00000 0.00000 0.00000
21 3S -0.00149 0.01509 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.01660 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.01660
24 3PZ -0.00390 0.00682 0.00000 0.00000 0.00000
25 4XX 0.00067 -0.00078 0.00000 0.00000 0.00000
26 4YY 0.00067 -0.00078 0.00000 0.00000 0.00000
27 4ZZ -0.00003 -0.00229 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 -0.00133 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00133
31 3 Cl 1S -0.00028 -0.00082 0.00000 0.00000 0.00000
32 2S 0.00080 0.00374 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00061 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00061
35 2PZ 0.00014 -0.00864 0.00000 0.00000 0.00000
36 3S 0.00098 -0.00656 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 -0.00360 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00360
39 3PZ -0.00577 0.01513 0.00000 0.00000 0.00000
40 4S 0.00182 -0.00680 0.00000 0.00000 0.00000
41 4PX 0.00000 0.00000 0.00000 -0.00482 0.00000
42 4PY 0.00000 0.00000 0.00000 0.00000 -0.00482
43 4PZ -0.00300 0.00950 0.00000 0.00000 0.00000
44 5XX -0.00021 0.00033 0.00000 0.00000 0.00000
45 5YY -0.00021 0.00033 0.00000 0.00000 0.00000
46 5ZZ 0.00040 -0.00052 0.00000 0.00000 0.00000
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 -0.00231 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00231
16 17 18 19 20
16 2 C 1S 2.05585
17 2S -0.07520 0.35750
18 2PX 0.00000 0.00000 0.37968
19 2PY 0.00000 0.00000 0.00000 0.37968
20 2PZ 0.02899 -0.03889 0.00000 0.00000 0.40143
21 3S -0.12088 0.23346 0.00000 0.00000 0.06631
22 3PX 0.00000 0.00000 0.21031 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.21031 0.00000
24 3PZ -0.08232 0.13028 0.00000 0.00000 -0.01623
25 4XX -0.01143 -0.01851 0.00000 0.00000 0.00467
26 4YY -0.01143 -0.01851 0.00000 0.00000 0.00467
27 4ZZ -0.02254 0.00938 0.00000 0.00000 0.02067
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 -0.01219 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 -0.01219 0.00000
31 3 Cl 1S -0.00174 0.00285 0.00000 0.00000 0.00984
32 2S 0.00721 -0.01024 0.00000 0.00000 -0.03900
33 2PX 0.00000 0.00000 -0.03012 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 -0.03012 0.00000
35 2PZ -0.04353 0.09130 0.00000 0.00000 0.15492
36 3S -0.00887 0.00887 0.00000 0.00000 0.08123
37 3PX 0.00000 0.00000 0.06976 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.06976 0.00000
39 3PZ 0.10402 -0.22670 0.00000 0.00000 -0.38835
40 4S 0.07234 -0.12831 0.00000 0.00000 -0.01883
41 4PX 0.00000 0.00000 -0.00466 0.00000 0.00000
42 4PY 0.00000 0.00000 0.00000 -0.00466 0.00000
43 4PZ -0.00935 0.00093 0.00000 0.00000 -0.11662
44 5XX 0.00547 -0.01277 0.00000 0.00000 -0.01639
45 5YY 0.00547 -0.01277 0.00000 0.00000 -0.01639
46 5ZZ -0.01898 0.03738 0.00000 0.00000 0.04187
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 -0.03224 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 -0.03224 0.00000
21 22 23 24 25
21 3S 0.20567
22 3PX 0.00000 0.11664
23 3PY 0.00000 0.00000 0.11664
24 3PZ 0.08302 0.00000 0.00000 0.05062
25 4XX -0.00907 0.00000 0.00000 -0.00660 0.00121
26 4YY -0.00907 0.00000 0.00000 -0.00660 0.00121
27 4ZZ 0.00566 0.00000 0.00000 0.00491 -0.00060
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 -0.00726 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 -0.00726 0.00000 0.00000
31 3 Cl 1S -0.01360 0.00000 0.00000 0.00537 -0.00050
32 2S 0.05503 0.00000 0.00000 -0.01557 0.00225
33 2PX 0.00000 -0.00893 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.00893 0.00000 0.00000
35 2PZ 0.08484 0.00000 0.00000 0.07671 -0.00412
36 3S -0.08787 0.00000 0.00000 -0.00132 -0.00478
37 3PX 0.00000 0.02626 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.02626 0.00000 0.00000
39 3PZ -0.25532 0.00000 0.00000 -0.08502 0.00851
40 4S -0.14031 0.00000 0.00000 -0.04957 0.00404
41 4PX 0.00000 -0.00873 0.00000 0.00000 0.00000
42 4PY 0.00000 0.00000 -0.00873 0.00000 0.00000
43 4PZ -0.02714 0.00000 0.00000 -0.00103 -0.00058
44 5XX -0.01144 0.00000 0.00000 -0.00441 0.00059
45 5YY -0.01144 0.00000 0.00000 -0.00441 0.00059
46 5ZZ 0.03604 0.00000 0.00000 0.01394 -0.00150
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 -0.01756 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 -0.01756 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00121
27 4ZZ -0.00060 0.00316
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00224
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00224
31 3 Cl 1S -0.00050 0.00227 0.00000 0.00000 0.00000
32 2S 0.00225 -0.01178 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 -0.01785 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 -0.01785
35 2PZ -0.00412 0.01809 0.00000 0.00000 0.00000
36 3S -0.00478 0.01921 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.04273 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.04273
39 3PZ 0.00851 -0.03035 0.00000 0.00000 0.00000
40 4S 0.00404 0.00029 0.00000 0.00000 0.00000
41 4PX 0.00000 0.00000 0.00000 0.02230 0.00000
42 4PY 0.00000 0.00000 0.00000 0.00000 0.02230
43 4PZ -0.00058 -0.00740 0.00000 0.00000 0.00000
44 5XX 0.00059 -0.00152 0.00000 0.00000 0.00000
45 5YY 0.00059 -0.00152 0.00000 0.00000 0.00000
46 5ZZ -0.00150 0.00360 0.00000 0.00000 0.00000
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 -0.00007 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00007
31 32 33 34 35
31 3 Cl 1S 2.16089
32 2S -0.61807 2.38756
33 2PX 0.00000 0.00000 2.13034
34 2PY 0.00000 0.00000 0.00000 2.13034
35 2PZ -0.00684 0.03233 0.00000 0.00000 2.06506
36 3S 0.05222 -0.46038 0.00000 0.00000 -0.06635
37 3PX 0.00000 0.00000 -0.37319 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.37319 0.00000
39 3PZ 0.01820 -0.08574 0.00000 0.00000 -0.19607
40 4S 0.06248 -0.26350 0.00000 0.00000 -0.10932
41 4PX 0.00000 0.00000 -0.22352 0.00000 0.00000
42 4PY 0.00000 0.00000 0.00000 -0.22352 0.00000
43 4PZ 0.00847 -0.03875 0.00000 0.00000 -0.06594
44 5XX 0.02256 -0.02500 0.00000 0.00000 -0.00901
45 5YY 0.02256 -0.02500 0.00000 0.00000 -0.00901
46 5ZZ 0.02408 -0.03134 0.00000 0.00000 0.02428
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.01199 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.01199 0.00000
36 37 38 39 40
36 3S 1.26654
37 3PX 0.00000 1.11245
38 3PY 0.00000 0.00000 1.11245
39 3PZ 0.17456 0.00000 0.00000 0.64986
40 4S 0.50028 0.00000 0.00000 0.22703 0.26221
41 4PX 0.00000 0.53867 0.00000 0.00000 0.00000
42 4PY 0.00000 0.00000 0.53867 0.00000 0.00000
43 4PZ 0.07985 0.00000 0.00000 0.15021 0.05233
44 5XX -0.02035 0.00000 0.00000 0.02405 0.00089
45 5YY -0.02035 0.00000 0.00000 0.02405 0.00089
46 5ZZ -0.00347 0.00000 0.00000 -0.07485 -0.02184
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 -0.03296 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 -0.03296 0.00000 0.00000
41 42 43 44 45
41 4PX 0.26572
42 4PY 0.00000 0.26572
43 4PZ 0.00000 0.00000 0.04695
44 5XX 0.00000 0.00000 0.00411 0.00208
45 5YY 0.00000 0.00000 0.00411 0.00208 0.00208
46 5ZZ 0.00000 0.00000 -0.01446 -0.00267 -0.00267
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ -0.01288 0.00000 0.00000 0.00000 0.00000
49 5YZ 0.00000 -0.01288 0.00000 0.00000 0.00000
46 47 48 49
46 5ZZ 0.01002
47 5XY 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00340
49 5YZ 0.00000 0.00000 0.00000 0.00340
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07651
2 2S -0.03272 0.44567
3 2PX 0.00000 0.00000 0.43401
4 2PY 0.00000 0.00000 0.00000 0.43401
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.57331
6 3S -0.04706 0.45685 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.12584 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.12584 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15221
10 4XX -0.00050 -0.00863 0.00000 0.00000 0.00000
11 4YY -0.00050 -0.00863 0.00000 0.00000 0.00000
12 4ZZ -0.00031 -0.01122 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 C 1S 0.00000 -0.00085 0.00000 0.00000 -0.00669
17 2S -0.00106 0.01312 0.00000 0.00000 0.08202
18 2PX 0.00000 0.00000 0.05406 0.00000 0.00000
19 2PY 0.00000 0.00000 0.00000 0.05406 0.00000
20 2PZ -0.00448 0.04680 0.00000 0.00000 0.10826
21 3S 0.00210 -0.02967 0.00000 0.00000 0.03428
22 3PX 0.00000 0.00000 0.04716 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.04716 0.00000
24 3PZ 0.00198 -0.01952 0.00000 0.00000 -0.00758
25 4XX 0.00001 -0.00098 0.00000 0.00000 -0.00162
26 4YY 0.00001 -0.00098 0.00000 0.00000 -0.00162
27 4ZZ -0.00109 0.00744 0.00000 0.00000 -0.00920
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00532 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00532 0.00000
31 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 3S 0.00000 0.00000 0.00000 0.00000 -0.00006
37 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000
39 3PZ 0.00000 -0.00005 0.00000 0.00000 -0.00053
40 4S 0.00000 0.00009 0.00000 0.00000 -0.00192
41 4PX 0.00000 0.00000 -0.00139 0.00000 0.00000
42 4PY 0.00000 0.00000 0.00000 -0.00139 0.00000
43 4PZ 0.00001 -0.00007 0.00000 0.00000 -0.00764
44 5XX 0.00000 0.00000 0.00000 0.00000 0.00000
45 5YY 0.00000 0.00000 0.00000 0.00000 0.00000
46 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 3S 0.81770
7 3PX 0.00000 0.13741
8 3PY 0.00000 0.00000 0.13741
9 3PZ 0.00000 0.00000 0.00000 0.15138
10 4XX -0.00932 0.00000 0.00000 0.00000 0.00092
11 4YY -0.00932 0.00000 0.00000 0.00000 0.00031
12 4ZZ -0.02301 0.00000 0.00000 0.00000 -0.00021
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 C 1S -0.00305 0.00000 0.00000 -0.01151 0.00002
17 2S 0.00561 0.00000 0.00000 0.08479 -0.00145
18 2PX 0.00000 0.06348 0.00000 0.00000 0.00000
19 2PY 0.00000 0.00000 0.06348 0.00000 0.00000
20 2PZ 0.02603 0.00000 0.00000 0.02400 -0.00283
21 3S -0.08661 0.00000 0.00000 0.05092 -0.00048
22 3PX 0.00000 0.07221 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00000 0.07221 0.00000 0.00000
24 3PZ -0.01886 0.00000 0.00000 0.00270 0.00187
25 4XX -0.00307 0.00000 0.00000 -0.00269 0.00010
26 4YY -0.00307 0.00000 0.00000 -0.00269 0.00003
27 4ZZ 0.01257 0.00000 0.00000 -0.00479 -0.00001
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00298 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00298 0.00000 0.00000
31 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S -0.00006 0.00000 0.00000 -0.00004 0.00000
33 2PX 0.00000 0.00002 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00002 0.00000 0.00000
35 2PZ -0.00005 0.00000 0.00000 0.00006 0.00000
36 3S 0.00114 0.00000 0.00000 -0.00053 0.00000
37 3PX 0.00000 -0.00174 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 -0.00174 0.00000 0.00000
39 3PZ 0.00039 0.00000 0.00000 -0.00747 0.00001
40 4S 0.00296 0.00000 0.00000 -0.00574 0.00004
41 4PX 0.00000 -0.00745 0.00000 0.00000 0.00000
42 4PY 0.00000 0.00000 -0.00745 0.00000 0.00000
43 4PZ 0.00544 0.00000 0.00000 -0.01813 0.00020
44 5XX 0.00001 0.00000 0.00000 0.00003 0.00000
45 5YY 0.00001 0.00000 0.00000 0.00003 0.00000
46 5ZZ -0.00015 0.00000 0.00000 -0.00010 0.00000
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00016 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00016 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00092
12 4ZZ -0.00021 0.00474
13 4XY 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00241
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00241
16 2 C 1S 0.00002 -0.00111 0.00000 0.00000 0.00000
17 2S -0.00145 0.00953 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00848 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00848
20 2PZ -0.00283 0.01186 0.00000 0.00000 0.00000
21 3S -0.00048 0.00623 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00291 0.00000
23 3PY 0.00000 0.00000 0.00000 0.00000 0.00291
24 3PZ 0.00187 -0.00282 0.00000 0.00000 0.00000
25 4XX 0.00003 -0.00018 0.00000 0.00000 0.00000
26 4YY 0.00010 -0.00018 0.00000 0.00000 0.00000
27 4ZZ -0.00001 -0.00113 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00055 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055
31 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 3S 0.00000 -0.00002 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00001 -0.00012 0.00000 0.00000 0.00000
40 4S 0.00004 -0.00030 0.00000 0.00000 0.00000
41 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000
42 4PY 0.00000 0.00000 0.00000 0.00000 -0.00010
43 4PZ 0.00020 -0.00118 0.00000 0.00000 0.00000
44 5XX 0.00000 0.00000 0.00000 0.00000 0.00000
45 5YY 0.00000 0.00000 0.00000 0.00000 0.00000
46 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2 C 1S 2.05585
17 2S -0.01647 0.35750
18 2PX 0.00000 0.00000 0.37968
19 2PY 0.00000 0.00000 0.00000 0.37968
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40143
21 3S -0.02227 0.18963 0.00000 0.00000 0.00000
22 3PX 0.00000 0.00000 0.11983 0.00000 0.00000
23 3PY 0.00000 0.00000 0.00000 0.11983 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00924
25 4XX -0.00090 -0.01315 0.00000 0.00000 0.00000
26 4YY -0.00090 -0.01315 0.00000 0.00000 0.00000
27 4ZZ -0.00178 0.00666 0.00000 0.00000 0.00000
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002
32 2S 0.00000 -0.00008 0.00000 0.00000 -0.00077
33 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000
34 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000
35 2PZ 0.00000 -0.00077 0.00000 0.00000 -0.00295
36 3S -0.00008 0.00103 0.00000 0.00000 0.01375
37 3PX 0.00000 0.00000 0.00454 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00454 0.00000
39 3PZ -0.00235 0.04554 0.00000 0.00000 0.10034
40 4S 0.00311 -0.03330 0.00000 0.00000 -0.00365
41 4PX 0.00000 0.00000 -0.00077 0.00000 0.00000
42 4PY 0.00000 0.00000 0.00000 -0.00077 0.00000
43 4PZ 0.00092 -0.00044 0.00000 0.00000 0.02359
44 5XX 0.00000 -0.00045 0.00000 0.00000 -0.00103
45 5YY 0.00000 -0.00045 0.00000 0.00000 -0.00103
46 5ZZ -0.00022 0.00692 0.00000 0.00000 0.01139
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00267 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00267 0.00000
21 22 23 24 25
21 3S 0.20567
22 3PX 0.00000 0.11664
23 3PY 0.00000 0.00000 0.11664
24 3PZ 0.00000 0.00000 0.00000 0.05062
25 4XX -0.00571 0.00000 0.00000 0.00000 0.00121
26 4YY -0.00571 0.00000 0.00000 0.00000 0.00040
27 4ZZ 0.00356 0.00000 0.00000 0.00000 -0.00020
28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 3 Cl 1S -0.00010 0.00000 0.00000 0.00010 0.00000
32 2S 0.00337 0.00000 0.00000 -0.00230 0.00000
33 2PX 0.00000 -0.00016 0.00000 0.00000 0.00000
34 2PY 0.00000 0.00000 -0.00016 0.00000 0.00000
35 2PZ -0.00199 0.00000 0.00000 -0.00295 0.00000
36 3S -0.02436 0.00000 0.00000 -0.00066 -0.00025
37 3PX 0.00000 0.00548 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00548 0.00000 0.00000
39 3PZ 0.06804 0.00000 0.00000 0.02479 -0.00085
40 4S -0.06610 0.00000 0.00000 -0.02733 0.00075
41 4PX 0.00000 -0.00410 0.00000 0.00000 0.00000
42 4PY 0.00000 0.00000 -0.00410 0.00000 0.00000
43 4PZ 0.01627 0.00000 0.00000 0.00024 0.00021
44 5XX -0.00194 0.00000 0.00000 -0.00156 0.00001
45 5YY -0.00194 0.00000 0.00000 -0.00156 0.00000
46 5ZZ 0.00977 0.00000 0.00000 0.00566 -0.00011
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00242 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00242 0.00000 0.00000
26 27 28 29 30
26 4YY 0.00121
27 4ZZ -0.00020 0.00316
28 4XY 0.00000 0.00000 0.00000
29 4XZ 0.00000 0.00000 0.00000 0.00224
30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00224
31 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 -0.00021 0.00000 0.00000 0.00000
33 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000
34 2PY 0.00000 0.00000 0.00000 0.00000 -0.00007
35 2PZ 0.00000 -0.00040 0.00000 0.00000 0.00000
36 3S -0.00025 0.00378 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00419 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00419
39 3PZ -0.00085 0.00946 0.00000 0.00000 0.00000
40 4S 0.00075 0.00007 0.00000 0.00000 0.00000
41 4PX 0.00000 0.00000 0.00000 0.00253 0.00000
42 4PY 0.00000 0.00000 0.00000 0.00000 0.00253
43 4PZ 0.00021 0.00289 0.00000 0.00000 0.00000
44 5XX 0.00000 -0.00010 0.00000 0.00000 0.00000
45 5YY 0.00001 -0.00010 0.00000 0.00000 0.00000
46 5ZZ -0.00011 0.00125 0.00000 0.00000 0.00000
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 0.00001 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001
31 32 33 34 35
31 3 Cl 1S 2.16089
32 2S -0.16515 2.38756
33 2PX 0.00000 0.00000 2.13034
34 2PY 0.00000 0.00000 0.00000 2.13034
35 2PZ 0.00000 0.00000 0.00000 0.00000 2.06506
36 3S 0.00058 -0.15460 0.00000 0.00000 0.00000
37 3PX 0.00000 0.00000 -0.12145 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 -0.12145 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06381
40 4S 0.00213 -0.06736 0.00000 0.00000 0.00000
41 4PX 0.00000 0.00000 -0.01596 0.00000 0.00000
42 4PY 0.00000 0.00000 0.00000 -0.01596 0.00000
43 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00471
44 5XX 0.00006 -0.00383 0.00000 0.00000 0.00000
45 5YY 0.00006 -0.00383 0.00000 0.00000 0.00000
46 5ZZ 0.00006 -0.00480 0.00000 0.00000 0.00000
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 3S 1.26654
37 3PX 0.00000 1.11245
38 3PY 0.00000 0.00000 1.11245
39 3PZ 0.00000 0.00000 0.00000 0.64986
40 4S 0.41317 0.00000 0.00000 0.00000 0.26221
41 4PX 0.00000 0.33631 0.00000 0.00000 0.00000
42 4PY 0.00000 0.00000 0.33631 0.00000 0.00000
43 4PZ 0.00000 0.00000 0.00000 0.09378 0.00000
44 5XX -0.01478 0.00000 0.00000 0.00000 0.00054
45 5YY -0.01478 0.00000 0.00000 0.00000 0.00054
46 5ZZ -0.00252 0.00000 0.00000 0.00000 -0.01329
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4PX 0.26572
42 4PY 0.00000 0.26572
43 4PZ 0.00000 0.00000 0.04695
44 5XX 0.00000 0.00000 0.00000 0.00208
45 5YY 0.00000 0.00000 0.00000 0.00069 0.00208
46 5ZZ 0.00000 0.00000 0.00000 -0.00089 -0.00089
47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49
46 5ZZ 0.01002
47 5XY 0.00000 0.00000
48 5XZ 0.00000 0.00000 0.00340
49 5YZ 0.00000 0.00000 0.00000 0.00340
Gross orbital populations:
1
1 1 N 1S 1.99288
2 2S 0.85663
3 2PX 0.66497
4 2PY 0.66497
5 2PZ 0.91321
6 3S 1.12507
7 3PX 0.39291
8 3PY 0.39291
9 3PZ 0.41244
10 4XX -0.01996
11 4YY -0.01996
12 4ZZ -0.00963
13 4XY 0.00000
14 4XZ 0.01425
15 4YZ 0.01425
16 2 C 1S 1.99171
17 2S 0.72013
18 2PX 0.63190
19 2PY 0.63190
20 2PZ 0.73866
21 3S 0.34250
22 3PX 0.36238
23 3PY 0.36238
24 3PZ -0.00454
25 4XX -0.02698
26 4YY -0.02698
27 4ZZ 0.03164
28 4XY 0.00000
29 4XZ 0.01775
30 4YZ 0.01775
31 3 Cl 1S 1.99865
32 2S 1.98788
33 2PX 1.99266
34 2PY 1.99266
35 2PZ 1.98750
36 3S 1.48712
37 3PX 1.33973
38 3PY 1.33973
39 3PZ 0.91618
40 4S 0.46740
41 4PX 0.57479
42 4PY 0.57479
43 4PZ 0.15873
44 5XX -0.02114
45 5YY -0.02114
46 5ZZ 0.02200
47 5XY 0.00000
48 5XZ 0.00866
49 5YZ 0.00866
Condensed to atoms (all electrons):
1 2 3
1 N 6.637603 0.811959 -0.054607
2 C 0.811959 4.774208 0.204022
3 Cl -0.054607 0.204022 16.665440
Mulliken atomic charges:
1
1 N -0.394956
2 C 0.209811
3 Cl 0.185145
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.394956
2 C 0.209811
3 Cl 0.185145
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 N -0.275530
2 C 0.321464
3 Cl -0.045935
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.275530
2 C 0.321464
3 Cl -0.045935
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 204.8839
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.6748 Tot= 2.6748
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.7071 YY= -22.7071 ZZ= -26.5201
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.2710 YY= 1.2710 ZZ= -2.5420
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 21.3345 XYY= 0.0000
XXY= 0.0000 XXZ= 1.4755 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.4755 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.3966 YYYY= -22.3966 ZZZZ= -233.6364 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.4655 XXZZ= -40.3261 YYZZ= -40.3261
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.432568694020D+01 E-N=-1.457766898262D+03 KE= 5.507301674792D+02
Symmetry A1 KE= 4.532671574000D+02
Symmetry A2 KE= 5.682329586582D-41
Symmetry B1 KE= 4.873150503960D+01
Symmetry B2 KE= 4.873150503960D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SG)--O -101.63686 136.90704
2 (SG)--O -14.36823 21.96349
3 (SG)--O -10.29640 15.87599
4 (SG)--O -9.55187 21.54931
5 (SG)--O -7.31713 20.52481
6 (PI)--O -7.30535 20.55662
7 (PI)--O -7.30535 20.55662
8 (SG)--O -0.96488 2.57022
9 (SG)--O -0.90658 2.65604
10 (SG)--O -0.58072 2.48957
11 (PI)--O -0.43983 1.86452
12 (PI)--O -0.43983 1.86452
13 (SG)--O -0.39057 2.09712
14 (PI)--O -0.33626 1.94462
15 (PI)--O -0.33626 1.94462
16 (SG)--V -0.01491 2.67313
17 (PI)--V 0.01595 1.84243
18 (PI)--V 0.01595 1.84243
19 (SG)--V 0.17506 1.11737
20 (SG)--V 0.34173 2.42120
21 (PI)--V 0.39977 2.53423
22 (PI)--V 0.39977 2.53423
23 (SG)--V 0.52637 2.39259
24 (PI)--V 0.53288 2.07218
25 (PI)--V 0.53288 2.07218
26 (SG)--V 0.65699 1.85445
27 (PI)--V 0.73938 2.81328
28 (PI)--V 0.73938 2.81328
29 (SG)--V 0.76586 3.17758
30 (DLTA)--V 0.79092 2.61786
31 (DLTA)--V 0.79092 2.61786
32 (PI)--V 0.87668 2.40844
33 (PI)--V 0.87668 2.40844
34 (SG)--V 0.94386 2.73601
35 (SG)--V 1.20841 3.44322
36 (SG)--V 1.48566 2.80108
37 (DLTA)--V 1.48783 2.61598
38 (DLTA)--V 1.48783 2.61598
39 (PI)--V 1.58836 3.03719
40 (PI)--V 1.58836 3.03719
41 (DLTA)--V 1.92806 3.06066
42 (DLTA)--V 1.92807 3.06066
43 (PI)--V 2.56610 3.94792
44 (PI)--V 2.56610 3.94792
45 (SG)--V 2.60067 4.57160
46 (SG)--V 2.97798 6.14455
47 (SG)--V 3.83113 10.62798
48 (SG)--V 4.00634 11.42147
49 (SG)--V 4.39852 13.05517
Total kinetic energy from orbitals= 5.507301674792D+02
Exact polarizability: 12.756 0.000 12.756 0.000 0.000 39.326
Approx polarizability: 17.444 0.000 17.444 0.000 0.000 74.999
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000077327 0.000000011 0.000000000
2 6 -0.000082639 -0.000000012 0.000000000
3 17 0.000005312 0.000000001 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000082639 RMS 0.000037766
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 N 0.000077( 1) 0.000000( 4) 0.000000( 7)
2 C -0.000083( 2) 0.000000( 5) 0.000000( 8)
3 Cl 0.000005( 3) 0.000000( 6) 0.000000( 9)
------------------------------------------------------------------------
Internal Forces: Max 0.000082639 RMS 0.000037766
NDeriv= 3 NFrqRd= 0 LFDDif= 0
NDeriv= 3 NFrqRd= 0 LFDDif= 0
D2Numr ... symmetry will be used.
Standard basis: 6-31G(d) (6D, 7F)
The following finite field(s) will be applied:
An electric field of 0.0019 0.0000 0.0000
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
49 basis functions, 108 primitive gaussians, 49 cartesian basis functions
15 alpha electrons 15 beta electrons
nuclear repulsion energy 74.3256869402 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 49 RedAO= T NBF= 49
NBsUse= 49 1.00D-06 NBFU= 49
The nuclear repulsion energy is now 74.3256869402 hartrees.
Initial guess read from the read-write file:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 1291435.
SCF Done: E(RB+HF-LYP) = -553.008319213 A.U. after 8 cycles
Convg = 0.8170D-08 -V/T = 2.0041
S**2 = 0.0000
Range of M.O.s used for correlation: 1 49
NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0
NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Store integrals in memory, NReq= 1181205.
CalDSu exits because no D1Ps are significant.
There are 3 degrees of freedom in the 1st order CPHF.
3 vectors were produced by pass 0.
AX will form 3 AO Fock derivatives at one time.
3 vectors were produced by pass 1.
3 vectors were produced by pass 2.
3 vectors were produced by pass 3.
3 vectors were produced by pass 4.
3 vectors were produced by pass 5.
3 vectors were produced by pass 6.
3 vectors were produced by pass 7.
2 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
Inv2: IOpt= 1 Iter= 1 AM= 3.38D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 28 with in-core refinement.
Isotropic polarizability for W= 0.000000 21.61 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -101.63686 -14.36823 -10.29640 -9.55187 -7.31713
Alpha occ. eigenvalues -- -7.30536 -7.30536 -0.96489 -0.90659 -0.58072
Alpha occ. eigenvalues -- -0.43984 -0.43984 -0.39058 -0.33626 -0.33626
Alpha virt. eigenvalues -- -0.01491 0.01595 0.01595 0.17505 0.34167
Alpha virt. eigenvalues -- 0.39977 0.39984 0.52628 0.53288 0.53296
Alpha virt. eigenvalues -- 0.65699 0.73938 0.73938 0.76586 0.79092
Alpha virt. eigenvalues -- 0.79092 0.87668 0.87668 0.94387 1.20841
Alpha virt. eigenvalues -- 1.48566 1.48782 1.48783 1.58835 1.58835
Alpha virt. eigenvalues -- 1.92806 1.92806 2.56610 2.56610 2.60067
Alpha virt. eigenvalues -- 2.97797 3.83113 4.00634 4.39851
Condensed to atoms (all electrons):
1 2 3
1 N 6.637715 0.811854 -0.054621
2 C 0.811854 4.774341 0.203997
3 Cl -0.054621 0.203997 16.665481
Mulliken atomic charges:
1
1 N -0.394949
2 C 0.209807
3 Cl 0.185142
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.394949
2 C 0.209807
3 Cl 0.185142
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 N -0.275522
2 C 0.321465
3 Cl -0.045943
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.275522
2 C 0.321465
3 Cl -0.045943
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 204.8840
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0613 Y= 0.0000 Z= 2.6748 Tot= 2.6755
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.7072 YY= -22.7071 ZZ= -26.5201
XY= 0.0000 XZ= 0.0169 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.2709 YY= 1.2710 ZZ= -2.5419
XY= 0.0000 XZ= 0.0169 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0762 YYY= 0.0000 ZZZ= 21.3343 XYY= -0.0254
XXY= 0.0000 XXZ= 1.4755 XZZ= -0.1168 YZZ= 0.0000
YYZ= 1.4755 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.3969 YYYY= -22.3967 ZZZZ= -233.6361 XXXY= 0.0000
XXXZ= 0.0076 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1221
ZZZY= 0.0000 XXYY= -7.4656 XXZZ= -40.3263 YYZZ= -40.3262
XXYZ= 0.0000 YYXZ= 0.0025 ZZXY= 0.0000
N-N= 7.432568694020D+01 E-N=-1.457766824368D+03 KE= 5.507301423809D+02
Exact polarizability: 12.756 0.000 12.756 0.014 0.000 39.328
Approx polarizability: 17.444 0.000 17.444 0.046 0.000 75.000
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000529963 0.000000000 0.000075036
2 6 -0.000265086 0.000000000 -0.000082092
3 17 -0.000264878 0.000000000 0.000007055
-------------------------------------------------------------------
Cartesian Forces: Max 0.000529963 RMS 0.000219522
NDeriv= 3 NFrqRd= 0 LFDDif= 0
NDeriv= 3 NFrqRd= 0 LFDDif= 0
Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1.
Skip step-back as it is equivalent to step-up.
Standard basis: 6-31G(d) (6D, 7F)
The following finite field(s) will be applied:
An electric field of 0.0000 0.0019 0.0000
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
49 basis functions, 108 primitive gaussians, 49 cartesian basis functions
15 alpha electrons 15 beta electrons
nuclear repulsion energy 74.3256869402 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 49 RedAO= T NBF= 49
NBsUse= 49 1.00D-06 NBFU= 49
The nuclear repulsion energy is now 74.3256869402 hartrees.
Initial guess read from the read-write file:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 1291435.
SCF Done: E(RB+HF-LYP) = -553.008319213 A.U. after 8 cycles
Convg = 0.8170D-08 -V/T = 2.0041
S**2 = 0.0000
Range of M.O.s used for correlation: 1 49
NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0
NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Store integrals in memory, NReq= 1181205.
CalDSu exits because no D1Ps are significant.
There are 3 degrees of freedom in the 1st order CPHF.
3 vectors were produced by pass 0.
AX will form 3 AO Fock derivatives at one time.
3 vectors were produced by pass 1.
3 vectors were produced by pass 2.
3 vectors were produced by pass 3.
3 vectors were produced by pass 4.
3 vectors were produced by pass 5.
3 vectors were produced by pass 6.
3 vectors were produced by pass 7.
2 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 28 with in-core refinement.
Isotropic polarizability for W= 0.000000 21.61 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -101.63686 -14.36823 -10.29640 -9.55187 -7.31713
Alpha occ. eigenvalues -- -7.30536 -7.30536 -0.96489 -0.90659 -0.58072
Alpha occ. eigenvalues -- -0.43984 -0.43984 -0.39058 -0.33626 -0.33626
Alpha virt. eigenvalues -- -0.01491 0.01595 0.01595 0.17505 0.34167
Alpha virt. eigenvalues -- 0.39977 0.39984 0.52628 0.53288 0.53296
Alpha virt. eigenvalues -- 0.65699 0.73938 0.73938 0.76586 0.79092
Alpha virt. eigenvalues -- 0.79092 0.87668 0.87668 0.94387 1.20841
Alpha virt. eigenvalues -- 1.48566 1.48782 1.48783 1.58835 1.58835
Alpha virt. eigenvalues -- 1.92806 1.92806 2.56610 2.56610 2.60067
Alpha virt. eigenvalues -- 2.97797 3.83113 4.00634 4.39851
Condensed to atoms (all electrons):
1 2 3
1 N 6.637715 0.811854 -0.054621
2 C 0.811854 4.774341 0.203997
3 Cl -0.054621 0.203997 16.665481
Mulliken atomic charges:
1
1 N -0.394949
2 C 0.209807
3 Cl 0.185142
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.394949
2 C 0.209807
3 Cl 0.185142
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 N -0.275522
2 C 0.321465
3 Cl -0.045943
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.275522
2 C 0.321465
3 Cl -0.045943
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 204.8840
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0613 Z= 2.6748 Tot= 2.6755
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.7071 YY= -22.7072 ZZ= -26.5201
XY= 0.0000 XZ= 0.0000 YZ= 0.0169
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.2710 YY= 1.2709 ZZ= -2.5419
XY= 0.0000 XZ= 0.0000 YZ= 0.0169
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.0762 ZZZ= 21.3343 XYY= 0.0000
XXY= -0.0254 XXZ= 1.4755 XZZ= 0.0000 YZZ= -0.1168
YYZ= 1.4755 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.3967 YYYY= -22.3969 ZZZZ= -233.6361 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0076 ZZZX= 0.0000
ZZZY= 0.1221 XXYY= -7.4656 XXZZ= -40.3262 YYZZ= -40.3263
XXYZ= 0.0025 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.432568694020D+01 E-N=-1.457766824368D+03 KE= 5.507301423809D+02
Exact polarizability: 12.756 0.000 12.756 0.000 0.014 39.328
Approx polarizability: 17.444 0.000 17.444 0.000 0.046 75.000
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000529963 0.000075036
2 6 0.000000000 -0.000265086 -0.000082092
3 17 0.000000000 -0.000264878 0.000007055
-------------------------------------------------------------------
Cartesian Forces: Max 0.000529963 RMS 0.000219522
NDeriv= 3 NFrqRd= 0 LFDDif= 0
NDeriv= 3 NFrqRd= 0 LFDDif= 0
Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1.
Skip step-back as it is equivalent to step-up.
Standard basis: 6-31G(d) (6D, 7F)
The following finite field(s) will be applied:
An electric field of 0.0000 0.0000 0.0019
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
49 basis functions, 108 primitive gaussians, 49 cartesian basis functions
15 alpha electrons 15 beta electrons
nuclear repulsion energy 74.3256869402 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 49 RedAO= T NBF= 49
NBsUse= 49 1.00D-06 NBFU= 49
The nuclear repulsion energy is now 74.3256869402 hartrees.
Initial guess read from the read-write file:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 1291435.
SCF Done: E(RB+HF-LYP) = -553.006377961 A.U. after 9 cycles
Convg = 0.1491D-08 -V/T = 2.0041
S**2 = 0.0000
Range of M.O.s used for correlation: 1 49
NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0
NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Store integrals in memory, NReq= 1181205.
CalDSu exits because no D1Ps are significant.
There are 3 degrees of freedom in the 1st order CPHF.
3 vectors were produced by pass 0.
AX will form 3 AO Fock derivatives at one time.
3 vectors were produced by pass 1.
3 vectors were produced by pass 2.
3 vectors were produced by pass 3.
3 vectors were produced by pass 4.
3 vectors were produced by pass 5.
3 vectors were produced by pass 6.
3 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 27 with in-core refinement.
Isotropic polarizability for W= 0.000000 21.59 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -101.63758 -14.36649 -10.29409 -9.55266 -7.31787
Alpha occ. eigenvalues -- -7.30617 -7.30617 -0.96434 -0.90541 -0.58147
Alpha occ. eigenvalues -- -0.43975 -0.43975 -0.38717 -0.33508 -0.33508
Alpha virt. eigenvalues -- -0.01564 0.01801 0.01801 0.17524 0.33829
Alpha virt. eigenvalues -- 0.39780 0.39780 0.52918 0.53435 0.53435
Alpha virt. eigenvalues -- 0.66132 0.74143 0.74143 0.76685 0.78981
Alpha virt. eigenvalues -- 0.78982 0.87789 0.87789 0.94434 1.20856
Alpha virt. eigenvalues -- 1.48843 1.49013 1.49013 1.59042 1.59042
Alpha virt. eigenvalues -- 1.93059 1.93059 2.56855 2.56855 2.60326
Alpha virt. eigenvalues -- 2.98036 3.83356 4.00773 4.39849
Condensed to atoms (all electrons):
1 2 3
1 N 6.630336 0.806019 -0.054141
2 C 0.806019 4.783148 0.201080
3 Cl -0.054141 0.201080 16.680600
Mulliken atomic charges:
1
1 N -0.382214
2 C 0.209753
3 Cl 0.172461
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.382214
2 C 0.209753
3 Cl 0.172461
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 N -0.254207
2 C 0.308956
3 Cl -0.054749
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.254207
2 C 0.308956
3 Cl -0.054749
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 204.8050
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.4861 Tot= 2.4861
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.7176 YY= -22.7176 ZZ= -26.3929
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.2251 YY= 1.2251 ZZ= -2.4502
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 20.3936 XYY= 0.0000
XXY= 0.0000 XXZ= 1.3811 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.3811 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.4297 YYYY= -22.4297 ZZZZ= -232.5010 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.4766 XXZZ= -40.2869 YYZZ= -40.2869
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.432568694020D+01 E-N=-1.457779192171D+03 KE= 5.507319715466D+02
Exact polarizability: 12.770 0.000 12.770 0.000 0.000 39.228
Approx polarizability: 17.469 0.000 17.469 0.000 0.000 74.756
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 0.000541057
2 6 0.000000000 0.000000000 -0.001346797
3 17 0.000000000 0.000000000 0.000805741
-------------------------------------------------------------------
Cartesian Forces: Max 0.001346797 RMS 0.000553356
NDeriv= 3 NFrqRd= 0 LFDDif= 0
NDeriv= 3 NFrqRd= 0 LFDDif= 0
Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1.
Standard basis: 6-31G(d) (6D, 7F)
The following finite field(s) will be applied:
An electric field of 0.0000 0.0000 -0.0019
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
49 basis functions, 108 primitive gaussians, 49 cartesian basis functions
15 alpha electrons 15 beta electrons
nuclear repulsion energy 74.3256869402 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 49 RedAO= T NBF= 49
NBsUse= 49 1.00D-06 NBFU= 49
The nuclear repulsion energy is now 74.3256869402 hartrees.
Initial guess read from the read-write file:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 1291435.
SCF Done: E(RB+HF-LYP) = -553.010355357 A.U. after 9 cycles
Convg = 0.1484D-08 -V/T = 2.0041
S**2 = 0.0000
Range of M.O.s used for correlation: 1 49
NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0
NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Store integrals in memory, NReq= 1181205.
CalDSu exits because no D1Ps are significant.
There are 3 degrees of freedom in the 1st order CPHF.
3 vectors were produced by pass 0.
AX will form 3 AO Fock derivatives at one time.
3 vectors were produced by pass 1.
3 vectors were produced by pass 2.
3 vectors were produced by pass 3.
3 vectors were produced by pass 4.
3 vectors were produced by pass 5.
3 vectors were produced by pass 6.
3 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
Inv2: IOpt= 1 Iter= 1 AM= 3.58D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 27 with in-core refinement.
Isotropic polarizability for W= 0.000000 21.64 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -101.63617 -14.36998 -10.29871 -9.55111 -7.31642
Alpha occ. eigenvalues -- -7.30457 -7.30457 -0.96551 -0.90770 -0.58000
Alpha occ. eigenvalues -- -0.43999 -0.43999 -0.39398 -0.33739 -0.33739
Alpha virt. eigenvalues -- -0.01422 0.01389 0.01389 0.17486 0.34515
Alpha virt. eigenvalues -- 0.40171 0.40171 0.52353 0.53142 0.53142
Alpha virt. eigenvalues -- 0.65271 0.73727 0.73727 0.76490 0.79201
Alpha virt. eigenvalues -- 0.79201 0.87553 0.87553 0.94337 1.20827
Alpha virt. eigenvalues -- 1.48289 1.48552 1.48552 1.58629 1.58629
Alpha virt. eigenvalues -- 1.92554 1.92554 2.56365 2.56365 2.59807
Alpha virt. eigenvalues -- 2.97559 3.82869 4.00496 4.39853
Condensed to atoms (all electrons):
1 2 3
1 N 6.645079 0.817676 -0.055067
2 C 0.817676 4.765659 0.206857
3 Cl -0.055067 0.206857 16.650329
Mulliken atomic charges:
1
1 N -0.407689
2 C 0.209808
3 Cl 0.197881
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.407689
2 C 0.209808
3 Cl 0.197881
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 N -0.296923
2 C 0.334072
3 Cl -0.037149
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.296923
2 C 0.334072
3 Cl -0.037149
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 204.9639
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.8639 Tot= 2.8639
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.6967 YY= -22.6967 ZZ= -26.6484
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3172 YY= 1.3172 ZZ= -2.6345
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 22.2769 XYY= 0.0000
XXY= 0.0000 XXZ= 1.5704 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.5704 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.3638 YYYY= -22.3638 ZZZZ= -234.7839 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.4546 XXZZ= -40.3663 YYZZ= -40.3663
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.432568694020D+01 E-N=-1.457754160409D+03 KE= 5.507282311607D+02
Exact polarizability: 12.742 0.000 12.742 0.000 0.000 39.432
Approx polarizability: 17.419 0.000 17.419 0.000 0.000 75.259
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000000000 0.000000000 -0.000463288
2 6 0.000000000 0.000000000 0.001238293
3 17 0.000000000 0.000000000 -0.000775006
-------------------------------------------------------------------
Cartesian Forces: Max 0.001238293 RMS 0.000510842
NDeriv= 3 NFrqRd= 0 LFDDif= 0
NDeriv= 3 NFrqRd= 0 LFDDif= 0
Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2.
Maximum difference in off-diagonal polarizability elements:
I= 2 J= 1 Difference= 3.1405056567D-13
Isotropic polarizability= 21.61 Bohr**3.
1 2 3
1 0.127559D+02
2 0.000000D+00 0.127559D+02
3 0.000000D+00 0.000000D+00 0.393287D+02
Max difference between analytic and numerical dipole moments:
I= 3 Difference= 3.1867866363D-05
Max difference between off-diagonal polar derivs:
MXY= 3 2 M= 8 D= 1.1224948441D-04
Max difference in off-diagonal hyperpolarizabilities= 7.7212653468D-04 ZXX
Final packed hyperpolarizability:
K= 1 block:
1
1 0.000000D+00
K= 2 block:
1 2
1 0.000000D+00
2 0.000000D+00 0.000000D+00
K= 3 block:
1 2 3
1 0.734934D+01
2 0.000000D+00 0.734934D+01
3 0.000000D+00 0.000000D+00 -0.537998D+02
Full mass-weighted force constant matrix:
Low frequencies --- 0.0006 0.0007 0.0028 5.7902 5.7902 392.0348
Low frequencies --- 392.0348 742.4631 2326.0771
Diagonal vibrational polarizability:
0.7171334 0.7171334 0.5844617
Diagonal vibrational hyperpolarizability:
0.0000000 0.0000000 -2.1157836
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
PI PI SG
Frequencies -- 392.0348 392.0348 742.4631
Red. masses -- 12.7615 12.7615 17.9642
Frc consts -- 1.1556 1.1556 5.8346
IR Inten -- 4.0956 4.0956 7.9105
Raman Activ -- 2.0836 2.0836 4.6716
Depolar (P) -- 0.7500 0.7500 0.2060
Depolar (U) -- 0.8571 0.8571 0.3416
Atom AN X Y Z X Y Z X Y Z
1 7 0.43 -0.12 0.00 0.12 0.43 0.00 0.00 0.00 0.70
2 6 -0.86 0.23 0.00 -0.23 -0.86 0.00 0.00 0.00 0.54
3 17 0.12 -0.03 0.00 0.03 0.12 0.00 0.00 0.00 -0.47
4
SG
Frequencies -- 2326.0771
Red. masses -- 12.7431
Frc consts -- 40.6231
IR Inten -- 39.8663
Raman Activ -- 48.6907
Depolar (P) -- 0.2913
Depolar (U) -- 0.4512
Atom AN X Y Z
1 7 0.00 0.00 0.60
2 6 0.00 0.00 -0.80
3 17 0.00 0.00 0.04
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 17 and mass 34.96885
Molecular mass: 60.97193 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 0.00000 306.14246 306.14246
X 0.00000 1.00000 0.00000
Y 0.00000 0.00000 1.00000
Z 1.00000 0.00000 0.00000
This molecule is a prolate symmetric top.
Rotational symmetry number 1.
Rotational temperature (Kelvin) 0.28292
Rotational constant (GHZ): 5.895103
Zero-point vibrational energy 23043.7 (Joules/Mol)
5.50758 (Kcal/Mol)
Warning -- explicit consideration of 2 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 564.05 564.05 1068.24 3346.70
(Kelvin)
Zero-point correction= 0.008777 (Hartree/Particle)
Thermal correction to Energy= 0.011869
Thermal correction to Enthalpy= 0.012813
Thermal correction to Gibbs Free Energy= -0.013940
Sum of electronic and zero-point Energies= -552.999520
Sum of electronic and thermal Energies= -552.996428
Sum of electronic and thermal Enthalpies= -552.995484
Sum of electronic and thermal Free Energies= -553.022237
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 7.448 8.696 56.307
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 38.243
Rotational 0.592 1.987 15.819
Vibrational 5.966 3.728 2.245
Vibration 1 0.759 1.487 0.992
Vibration 2 0.759 1.487 0.992
Q Log10(Q) Ln(Q)
Total Bot 0.258264D+07 6.412063 14.764321
Total V=0 0.281284D+11 10.449144 24.060044
Vib (Bot) 0.130961D-03 -3.882858 -8.940611
Vib (Bot) 1 0.457279D+00 -0.339819 -0.782462
Vib (Bot) 2 0.457279D+00 -0.339819 -0.782462
Vib (V=0) 0.142634D+01 0.154223 0.355112
Vib (V=0) 1 0.117757D+01 0.070988 0.163455
Vib (V=0) 2 0.117757D+01 0.070988 0.163455
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.187133D+08 7.272150 16.744744
Rotational 0.105383D+04 3.022771 6.960188
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000077327 0.000000011 0.000000000
2 6 -0.000082639 -0.000000012 0.000000000
3 17 0.000005312 0.000000001 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000082639 RMS 0.000037766
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 N 0.000077( 1) 0.000000( 4) 0.000000( 7)
2 C -0.000083( 2) 0.000000( 5) 0.000000( 8)
3 Cl 0.000005( 3) 0.000000( 6) 0.000000( 9)
------------------------------------------------------------------------
Internal Forces: Max 0.000082639 RMS 0.000037766
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
X1 Y1 Z1 X2 Y2
X1 1.23221
Y1 0.00018 0.01772
Z1 0.00000 0.00000 0.01772
X2 -1.21736 -0.00017 0.00000 1.53677
Y2 -0.00017 -0.03022 0.00000 0.00022 0.05158
Z2 0.00000 0.00000 -0.03022 0.00000 0.00000
X3 -0.01485 0.00000 0.00000 -0.31941 -0.00004
Y3 0.00000 0.01250 0.00000 -0.00004 -0.02136
Z3 0.00000 0.00000 0.01250 0.00000 0.00000
Z2 X3 Y3 Z3
Z2 0.05158
X3 0.00000 0.33426
Y3 0.00000 0.00005 0.00886
Z3 -0.02136 0.00000 0.00000 0.00886
Eigenvalues --- 0.07674 0.07674 0.44390 2.62688
Angle between quadratic step and forces= 16.58 degrees.
Linear search not attempted -- first point.
TrRot= -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -3.44752 0.00008 0.00000 0.00004 0.00004 -3.44748
Y1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050
Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X2 -1.24919 -0.00008 0.00000 -0.00003 -0.00003 -1.24921
Y2 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018
Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X3 1.86046 0.00001 0.00000 -0.00001 -0.00001 1.86045
Y3 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027
Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.000083 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000015 0.001200 YES
Predicted change in Energy=-2.484640D-09
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1Cl1N1|PCUSER|17-Dec-2010|0||# B3LY
P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Chlorocyanogen ( Cyanogen chlori
de )||0,1|N,-1.8243482053,-0.0002649829,0.|C,-0.6610414922,-0.00009601
49,0.|Cl,0.9845109642,0.0001429982,0.||Version=x86-Win32-G03RevB.04|St
ate=1-SG|HF=-553.0082964|RMSD=3.362e-009|RMSF=3.777e-005|Dipole=1.0523
417,0.0001529,0.|DipoleDeriv=-0.2656765,0.0000021,0.,0.0000021,-0.2804
562,0.,0.,0.,-0.2804562,0.6838181,0.0000789,0.,0.0000789,0.1402877,0.,
0.,0.,0.1402876,-0.4181416,-0.0000811,0.,-0.0000811,0.1401686,0.,0.,0.
,0.1401686|Polar=39.3286706,0.0038596,12.7559415,0.,0.,12.7559409|Pola
rDeriv=-21.5293831,-0.0020404,-1.2935503,0.,0.,-1.2935502,-0.0013294,-
6.1883541,-0.0019856,0.,0.,-0.0001879,0.,0.,0.,-6.1883539,-0.0008988,0
.,15.8996387,0.0019695,0.321742,0.,0.,0.3217417,0.0017231,2.0182423,0.
000633,0.,0.,0.0000467,0.,0.,0.,2.0182421,0.0002931,0.,5.6297444,0.000
0709,0.9718084,0.,0.,0.9718084,-0.0003937,4.1701117,0.0013526,0.,0.,0.
0001412,0.,0.,0.,4.1701118,0.0006057,0.|HyperPolar=-53.7997787,-0.0099
493,7.3493366,0.0032024,0.,0.,0.,7.3493382,0.0010675,0.|PG=C*V [C*(N1C
1Cl1)]|NImag=0||1.23221065,0.00017640,0.01772391,0.,0.,0.01772389,-1.2
1736040,-0.00017243,0.,1.53677025,-0.00017243,-0.03022455,0.,0.0002157
2,0.05158199,0.,0.,-0.03022452,0.,0.,0.05158195,-0.01485025,-0.0000039
7,0.,-0.31940985,-0.00004329,0.,0.33426010,-0.00000397,0.01250063,0.,-
0.00004329,-0.02135744,0.,0.00004726,0.00885681,0.,0.,0.01250063,0.,0.
,-0.02135743,0.,0.,0.00885680||-0.00007733,-0.00000001,0.,0.00008264,0
.00000001,0.,-0.00000531,0.,0.|||@
MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU
Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds.
File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1
Normal termination of Gaussian 03 at Fri Dec 17 01:01:09 2010.