SJL1218 CH4 OPT POP.LOG
Default is to use a total of 8 processors:
8 via shared-memory
1 via Linda
Entering Link 1 = C:\G09W\l1.exe PID= 11444.
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Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64W-G09RevD.01 13-Apr-2013
14-Mar-2019
******************************************
%chk=H:\justin\1styearlab\sjl1218_ch4_opt_pop.chk
Default route: MaxDisk=10GB
----------------------------------------------------------------------
# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine
pop=(full,nbo)
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1,40=1/1,7;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(-5);
2/9=110/2;
6/7=3,19=2,28=1,40=1/1,7;
99/9=1/99;
----------------
ch4 optimisation
----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. 0.
H 0. 0. 1.07
H 0. -1.00881 -0.35667
H -0.87365 0.5044 -0.35667
H 0.87365 0.5044 -0.35667
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.07 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,4) 1.07 estimate D2E/DX2 !
! R4 R(1,5) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !
! A3 A(2,1,5) 109.4712 estimate D2E/DX2 !
! A4 A(3,1,4) 109.4712 estimate D2E/DX2 !
! A5 A(3,1,5) 109.4712 estimate D2E/DX2 !
! A6 A(4,1,5) 109.4712 estimate D2E/DX2 !
! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 !
! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 !
! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 !
! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 24 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.070000
3 1 0 0.000000 -1.008806 -0.356667
4 1 0 -0.873651 0.504403 -0.356667
5 1 0 0.873651 0.504403 -0.356667
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.070000 0.000000
3 H 1.070000 1.747303 0.000000
4 H 1.070000 1.747303 1.747303 0.000000
5 H 1.070000 1.747303 1.747303 1.747303 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.617765 0.617765 0.617765
3 1 0 -0.617765 -0.617765 0.617765
4 1 0 -0.617765 0.617765 -0.617765
5 1 0 0.617765 -0.617765 -0.617765
---------------------------------------------------------------------
Rotational constants (GHZ): 164.2463770 164.2463770 164.2463770
Standard basis: 6-31G(d,p) (6D, 7F)
There are 11 symmetry adapted cartesian basis functions of A symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B3 symmetry.
There are 11 symmetry adapted basis functions of A symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
There are 8 symmetry adapted basis functions of B3 symmetry.
35 basis functions, 56 primitive gaussians, 35 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.6865184899 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 35 RedAO= T EigKep= 2.17D-02 NBF= 11 8 8 8
NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1)
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1)
The electronic state of the initial guess is 1-A1.
Keep R1 ints in memory in symmetry-blocked form, NReq=1086809.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -40.5227529837 A.U. after 8 cycles
NFock= 8 Conv=0.24D-08 -V/T= 2.0081
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2)
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -10.15781 -0.69726 -0.39203 -0.39203 -0.39203
Alpha virt. eigenvalues -- 0.12338 0.18359 0.18359 0.18359 0.52366
Alpha virt. eigenvalues -- 0.52366 0.52366 0.88730 0.88730 0.88730
Alpha virt. eigenvalues -- 0.95246 1.10719 1.36087 1.36087 2.05720
Alpha virt. eigenvalues -- 2.05720 2.05720 2.08289 2.08289 2.08289
Alpha virt. eigenvalues -- 2.66237 2.66237 2.66237 2.96288 2.96288
Alpha virt. eigenvalues -- 3.18794 3.46572 3.46572 3.46572 4.42699
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -10.15781 -0.69726 -0.39203 -0.39203 -0.39203
1 1 C 1S 0.99279 -0.20056 0.00000 0.00000 0.00000
2 2S 0.05004 0.38549 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.44629
4 2PY 0.00000 0.00000 0.44629 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.44629 0.00000
6 3S -0.01509 0.33685 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.19796
8 3PY 0.00000 0.00000 0.19796 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.19796 0.00000
10 4XX -0.00925 -0.00990 0.00000 0.00000 0.00000
11 4YY -0.00925 -0.00990 0.00000 0.00000 0.00000
12 4ZZ -0.00925 -0.00990 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.02320 0.00000
14 4XZ 0.00000 0.00000 0.02320 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02320
16 2 H 1S -0.00022 0.14049 0.17082 0.17082 0.17082
17 2S 0.00268 0.04441 0.14872 0.14872 0.14872
18 3PX 0.00008 -0.00782 -0.00525 -0.00525 0.00353
19 3PY 0.00008 -0.00782 0.00353 -0.00525 -0.00525
20 3PZ 0.00008 -0.00782 -0.00525 0.00353 -0.00525
21 3 H 1S -0.00022 0.14049 -0.17082 0.17082 -0.17082
22 2S 0.00268 0.04441 -0.14872 0.14872 -0.14872
23 3PX -0.00008 0.00782 -0.00525 0.00525 0.00353
24 3PY -0.00008 0.00782 0.00353 0.00525 -0.00525
25 3PZ 0.00008 -0.00782 0.00525 0.00353 0.00525
26 4 H 1S -0.00022 0.14049 0.17082 -0.17082 -0.17082
27 2S 0.00268 0.04441 0.14872 -0.14872 -0.14872
28 3PX -0.00008 0.00782 0.00525 -0.00525 0.00353
29 3PY 0.00008 -0.00782 0.00353 0.00525 0.00525
30 3PZ -0.00008 0.00782 0.00525 0.00353 -0.00525
31 5 H 1S -0.00022 0.14049 -0.17082 -0.17082 0.17082
32 2S 0.00268 0.04441 -0.14872 -0.14872 0.14872
33 3PX 0.00008 -0.00782 0.00525 0.00525 0.00353
34 3PY -0.00008 0.00782 0.00353 -0.00525 0.00525
35 3PZ -0.00008 0.00782 -0.00525 0.00353 0.00525
6 7 8 9 10
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.12338 0.18359 0.18359 0.18359 0.52366
1 1 C 1S -0.16180 0.00000 0.00000 0.00000 0.00000
2 2S 0.18861 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.37355 0.00000 0.00000 -0.72984
4 2PY 0.00000 0.00000 0.00000 0.37355 0.00000
5 2PZ 0.00000 0.00000 0.37355 0.00000 0.00000
6 3S 2.72711 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 1.38796 0.00000 0.00000 1.45716
8 3PY 0.00000 0.00000 0.00000 1.38796 0.00000
9 3PZ 0.00000 0.00000 1.38796 0.00000 0.00000
10 4XX -0.01719 0.00000 0.00000 0.00000 0.00000
11 4YY -0.01719 0.00000 0.00000 0.00000 0.00000
12 4ZZ -0.01719 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 -0.02014 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 -0.02014 0.00000
15 4YZ 0.00000 -0.02014 0.00000 0.00000 -0.07406
16 2 H 1S -0.01118 -0.06974 -0.06974 -0.06974 -0.28832
17 2S -1.02306 -1.12060 -1.12060 -1.12060 -0.14796
18 3PX -0.00292 0.00641 -0.00492 -0.00492 0.02476
19 3PY -0.00292 -0.00492 -0.00492 0.00641 0.00656
20 3PZ -0.00292 -0.00492 0.00641 -0.00492 0.00656
21 3 H 1S -0.01118 0.06974 -0.06974 0.06974 0.28832
22 2S -1.02306 1.12060 -1.12060 1.12060 0.14796
23 3PX 0.00292 0.00641 0.00492 -0.00492 0.02476
24 3PY 0.00292 -0.00492 0.00492 0.00641 0.00656
25 3PZ -0.00292 0.00492 0.00641 0.00492 -0.00656
26 4 H 1S -0.01118 0.06974 0.06974 -0.06974 0.28832
27 2S -1.02306 1.12060 1.12060 -1.12060 0.14796
28 3PX 0.00292 0.00641 -0.00492 0.00492 0.02476
29 3PY -0.00292 0.00492 0.00492 0.00641 -0.00656
30 3PZ 0.00292 -0.00492 0.00641 0.00492 0.00656
31 5 H 1S -0.01118 -0.06974 0.06974 0.06974 -0.28832
32 2S -1.02306 -1.12060 1.12060 1.12060 -0.14796
33 3PX -0.00292 0.00641 0.00492 0.00492 0.02476
34 3PY 0.00292 0.00492 -0.00492 0.00641 -0.00656
35 3PZ 0.00292 0.00492 0.00641 -0.00492 -0.00656
11 12 13 14 15
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.52366 0.52366 0.88730 0.88730 0.88730
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 -0.77522 0.00000
4 2PY 0.00000 -0.72984 0.00000 0.00000 -0.77522
5 2PZ -0.72984 0.00000 -0.77522 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 1.34646 0.00000
8 3PY 0.00000 1.45716 0.00000 0.00000 1.34646
9 3PZ 1.45716 0.00000 1.34646 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY -0.07406 0.00000 0.25877 0.00000 0.00000
14 4XZ 0.00000 -0.07406 0.00000 0.00000 0.25877
15 4YZ 0.00000 0.00000 0.00000 0.25877 0.00000
16 2 H 1S -0.28832 -0.28832 0.48178 0.48178 0.48178
17 2S -0.14796 -0.14796 -1.06167 -1.06167 -1.06167
18 3PX 0.00656 0.00656 0.05788 0.00411 0.05788
19 3PY 0.00656 0.02476 0.05788 0.05788 0.00411
20 3PZ 0.02476 0.00656 0.00411 0.05788 0.05788
21 3 H 1S -0.28832 0.28832 0.48178 -0.48178 -0.48178
22 2S -0.14796 0.14796 -1.06167 1.06167 1.06167
23 3PX -0.00656 0.00656 -0.05788 0.00411 0.05788
24 3PY -0.00656 0.02476 -0.05788 0.05788 0.00411
25 3PZ 0.02476 -0.00656 0.00411 -0.05788 -0.05788
26 4 H 1S 0.28832 -0.28832 -0.48178 -0.48178 0.48178
27 2S 0.14796 -0.14796 1.06167 1.06167 -1.06167
28 3PX 0.00656 -0.00656 0.05788 0.00411 -0.05788
29 3PY -0.00656 0.02476 -0.05788 -0.05788 0.00411
30 3PZ 0.02476 -0.00656 0.00411 0.05788 -0.05788
31 5 H 1S 0.28832 0.28832 -0.48178 0.48178 -0.48178
32 2S 0.14796 0.14796 1.06167 -1.06167 1.06167
33 3PX -0.00656 -0.00656 -0.05788 0.00411 -0.05788
34 3PY 0.00656 0.02476 0.05788 -0.05788 0.00411
35 3PZ 0.02476 0.00656 0.00411 -0.05788 0.05788
16 17 18 19 20
(A1)--V (A1)--V (E)--V (E)--V (T1)--V
Eigenvalues -- 0.95246 1.10719 1.36087 1.36087 2.05720
1 1 C 1S 0.09942 -0.10729 0.00000 0.00000 0.00000
2 2S -0.90396 -2.02990 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 1.39925 5.63382 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.03310 -0.10223 0.59154 -0.29214 0.00000
11 4YY 0.03310 -0.10223 -0.04277 0.65835 0.00000
12 4ZZ 0.03310 -0.10223 -0.54877 -0.36622 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 H 1S 0.60863 -0.32857 0.00000 0.00000 0.00000
17 2S -0.60118 -1.07075 0.00000 0.00000 0.00000
18 3PX 0.05070 0.00540 0.17918 -0.08849 0.35667
19 3PY 0.05070 0.00540 -0.01295 0.19942 0.00000
20 3PZ 0.05070 0.00540 -0.16623 -0.11093 -0.35667
21 3 H 1S 0.60863 -0.32857 0.00000 0.00000 0.00000
22 2S -0.60118 -1.07075 0.00000 0.00000 0.00000
23 3PX -0.05070 -0.00540 -0.17918 0.08849 0.35667
24 3PY -0.05070 -0.00540 0.01295 -0.19942 0.00000
25 3PZ 0.05070 0.00540 -0.16623 -0.11093 0.35667
26 4 H 1S 0.60863 -0.32857 0.00000 0.00000 0.00000
27 2S -0.60118 -1.07075 0.00000 0.00000 0.00000
28 3PX -0.05070 -0.00540 -0.17918 0.08849 -0.35667
29 3PY 0.05070 0.00540 -0.01295 0.19942 0.00000
30 3PZ -0.05070 -0.00540 0.16623 0.11093 0.35667
31 5 H 1S 0.60863 -0.32857 0.00000 0.00000 0.00000
32 2S -0.60118 -1.07075 0.00000 0.00000 0.00000
33 3PX 0.05070 0.00540 0.17918 -0.08849 -0.35667
34 3PY -0.05070 -0.00540 0.01295 -0.19942 0.00000
35 3PZ -0.05070 -0.00540 0.16623 0.11093 -0.35667
21 22 23 24 25
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 2.05720 2.05720 2.08289 2.08289 2.08289
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 -0.08317
4 2PY 0.00000 0.00000 0.00000 -0.08317 0.00000
5 2PZ 0.00000 0.00000 -0.08317 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.59570
8 3PY 0.00000 0.00000 0.00000 0.59570 0.00000
9 3PZ 0.00000 0.00000 0.59570 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.67928 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.67928 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.67928
16 2 H 1S 0.00000 0.00000 -0.36268 -0.36268 -0.36268
17 2S 0.00000 0.00000 0.03120 0.03120 0.03120
18 3PX 0.35667 0.00000 -0.03363 -0.03363 -0.29017
19 3PY -0.35667 0.35667 -0.03363 -0.29017 -0.03363
20 3PZ 0.00000 -0.35667 -0.29017 -0.03363 -0.03363
21 3 H 1S 0.00000 0.00000 -0.36268 0.36268 0.36268
22 2S 0.00000 0.00000 0.03120 -0.03120 -0.03120
23 3PX -0.35667 0.00000 0.03363 -0.03363 -0.29017
24 3PY 0.35667 0.35667 0.03363 -0.29017 -0.03363
25 3PZ 0.00000 0.35667 -0.29017 0.03363 0.03363
26 4 H 1S 0.00000 0.00000 0.36268 -0.36268 0.36268
27 2S 0.00000 0.00000 -0.03120 0.03120 -0.03120
28 3PX 0.35667 0.00000 -0.03363 0.03363 -0.29017
29 3PY 0.35667 -0.35667 0.03363 -0.29017 0.03363
30 3PZ 0.00000 -0.35667 -0.29017 0.03363 -0.03363
31 5 H 1S 0.00000 0.00000 0.36268 0.36268 -0.36268
32 2S 0.00000 0.00000 -0.03120 -0.03120 0.03120
33 3PX -0.35667 0.00000 0.03363 0.03363 -0.29017
34 3PY -0.35667 -0.35667 -0.03363 -0.29017 0.03363
35 3PZ 0.00000 0.35667 -0.29017 -0.03363 0.03363
26 27 28 29 30
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
Eigenvalues -- 2.66237 2.66237 2.66237 2.96288 2.96288
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.18593 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.18593 0.00000 0.00000
5 2PZ 0.18593 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.64954 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.64954 0.00000 0.00000
9 3PZ 0.64954 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 -0.77988 -0.53127
11 4YY 0.00000 0.00000 0.00000 -0.07016 0.94104
12 4ZZ 0.00000 0.00000 0.00000 0.85004 -0.40976
13 4XY -0.51109 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.51109 0.00000 0.00000
15 4YZ 0.00000 -0.51109 0.00000 0.00000 0.00000
16 2 H 1S 0.04106 0.04106 0.04106 0.00000 0.00000
17 2S -0.31397 -0.31397 -0.31397 0.00000 0.00000
18 3PX 0.27692 -0.37616 0.27692 0.34898 0.23773
19 3PY 0.27692 0.27692 -0.37616 0.03139 -0.42109
20 3PZ -0.37616 0.27692 0.27692 -0.38038 0.18336
21 3 H 1S 0.04106 -0.04106 -0.04106 0.00000 0.00000
22 2S -0.31397 0.31397 0.31397 0.00000 0.00000
23 3PX -0.27692 -0.37616 0.27692 -0.34898 -0.23773
24 3PY -0.27692 0.27692 -0.37616 -0.03139 0.42109
25 3PZ -0.37616 -0.27692 -0.27692 -0.38038 0.18336
26 4 H 1S -0.04106 -0.04106 0.04106 0.00000 0.00000
27 2S 0.31397 0.31397 -0.31397 0.00000 0.00000
28 3PX 0.27692 -0.37616 -0.27692 -0.34898 -0.23773
29 3PY -0.27692 -0.27692 -0.37616 0.03139 -0.42109
30 3PZ -0.37616 0.27692 -0.27692 0.38038 -0.18336
31 5 H 1S -0.04106 0.04106 -0.04106 0.00000 0.00000
32 2S 0.31397 -0.31397 0.31397 0.00000 0.00000
33 3PX -0.27692 -0.37616 -0.27692 0.34898 0.23773
34 3PY 0.27692 -0.27692 -0.37616 -0.03139 0.42109
35 3PZ -0.37616 -0.27692 0.27692 0.38038 -0.18336
31 32 33 34 35
(A1)--V (T2)--V (T2)--V (T2)--V (A1)--V
Eigenvalues -- 3.18794 3.46572 3.46572 3.46572 4.42699
1 1 C 1S -0.12870 0.00000 0.00000 0.00000 -0.48372
2 2S 1.06670 0.00000 0.00000 0.00000 2.75806
3 2PX 0.00000 0.00000 0.00000 1.00561 0.00000
4 2PY 0.00000 0.00000 1.00561 0.00000 0.00000
5 2PZ 0.00000 1.00561 0.00000 0.00000 0.00000
6 3S 1.11728 0.00000 0.00000 0.00000 2.23578
7 3PX 0.00000 0.00000 0.00000 0.52656 0.00000
8 3PY 0.00000 0.00000 0.52656 0.00000 0.00000
9 3PZ 0.00000 0.52656 0.00000 0.00000 0.00000
10 4XX -0.06322 0.00000 0.00000 0.00000 -2.06057
11 4YY -0.06322 0.00000 0.00000 0.00000 -2.06057
12 4ZZ -0.06322 0.00000 0.00000 0.00000 -2.06057
13 4XY 0.00000 1.21293 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 1.21293 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 1.21293 0.00000
16 2 H 1S -0.29252 -0.52094 -0.52094 -0.52094 0.28165
17 2S -0.31772 -0.31696 -0.31696 -0.31696 -0.40816
18 3PX 0.38533 0.41117 0.41117 0.42842 -0.18430
19 3PY 0.38533 0.41117 0.42842 0.41117 -0.18430
20 3PZ 0.38533 0.42842 0.41117 0.41117 -0.18430
21 3 H 1S -0.29252 -0.52094 0.52094 0.52094 0.28165
22 2S -0.31772 -0.31696 0.31696 0.31696 -0.40816
23 3PX -0.38533 -0.41117 0.41117 0.42842 0.18430
24 3PY -0.38533 -0.41117 0.42842 0.41117 0.18430
25 3PZ 0.38533 0.42842 -0.41117 -0.41117 -0.18430
26 4 H 1S -0.29252 0.52094 -0.52094 0.52094 0.28165
27 2S -0.31772 0.31696 -0.31696 0.31696 -0.40816
28 3PX -0.38533 0.41117 -0.41117 0.42842 0.18430
29 3PY 0.38533 -0.41117 0.42842 -0.41117 -0.18430
30 3PZ -0.38533 0.42842 -0.41117 0.41117 0.18430
31 5 H 1S -0.29252 0.52094 0.52094 -0.52094 0.28165
32 2S -0.31772 0.31696 0.31696 -0.31696 -0.40816
33 3PX 0.38533 -0.41117 -0.41117 0.42842 -0.18430
34 3PY -0.38533 0.41117 0.42842 -0.41117 0.18430
35 3PZ -0.38533 0.42842 0.41117 -0.41117 0.18430
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.05171
2 2S -0.05528 0.30220
3 2PX 0.00000 0.00000 0.39834
4 2PY 0.00000 0.00000 0.00000 0.39834
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39834
6 3S -0.16509 0.25819 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.17669 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.17669 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17669
10 4XX -0.01439 -0.00856 0.00000 0.00000 0.00000
11 4YY -0.01439 -0.00856 0.00000 0.00000 0.00000
12 4ZZ -0.01439 -0.00856 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.02071
14 4XZ 0.00000 0.00000 0.00000 0.02071 0.00000
15 4YZ 0.00000 0.00000 0.02071 0.00000 0.00000
16 2 H 1S -0.05679 0.10829 0.15247 0.15247 0.15247
17 2S -0.01250 0.03451 0.13275 0.13275 0.13275
18 3PX 0.00331 -0.00602 0.00315 -0.00468 -0.00468
19 3PY 0.00331 -0.00602 -0.00468 0.00315 -0.00468
20 3PZ 0.00331 -0.00602 -0.00468 -0.00468 0.00315
21 3 H 1S -0.05679 0.10829 -0.15247 -0.15247 0.15247
22 2S -0.01250 0.03451 -0.13275 -0.13275 0.13275
23 3PX -0.00331 0.00602 0.00315 -0.00468 0.00468
24 3PY -0.00331 0.00602 -0.00468 0.00315 0.00468
25 3PZ 0.00331 -0.00602 0.00468 0.00468 0.00315
26 4 H 1S -0.05679 0.10829 -0.15247 0.15247 -0.15247
27 2S -0.01250 0.03451 -0.13275 0.13275 -0.13275
28 3PX -0.00331 0.00602 0.00315 0.00468 -0.00468
29 3PY 0.00331 -0.00602 0.00468 0.00315 0.00468
30 3PZ -0.00331 0.00602 -0.00468 0.00468 0.00315
31 5 H 1S -0.05679 0.10829 0.15247 -0.15247 -0.15247
32 2S -0.01250 0.03451 0.13275 -0.13275 -0.13275
33 3PX 0.00331 -0.00602 0.00315 0.00468 0.00468
34 3PY -0.00331 0.00602 0.00468 0.00315 -0.00468
35 3PZ -0.00331 0.00602 0.00468 -0.00468 0.00315
6 7 8 9 10
6 3S 0.22740
7 3PX 0.00000 0.07838
8 3PY 0.00000 0.00000 0.07838
9 3PZ 0.00000 0.00000 0.00000 0.07838
10 4XX -0.00639 0.00000 0.00000 0.00000 0.00037
11 4YY -0.00639 0.00000 0.00000 0.00000 0.00037
12 4ZZ -0.00639 0.00000 0.00000 0.00000 0.00037
13 4XY 0.00000 0.00000 0.00000 0.00919 0.00000
14 4XZ 0.00000 0.00000 0.00919 0.00000 0.00000
15 4YZ 0.00000 0.00919 0.00000 0.00000 0.00000
16 2 H 1S 0.09466 0.06763 0.06763 0.06763 -0.00278
17 2S 0.02984 0.05888 0.05888 0.05888 -0.00093
18 3PX -0.00527 0.00140 -0.00208 -0.00208 0.00015
19 3PY -0.00527 -0.00208 0.00140 -0.00208 0.00015
20 3PZ -0.00527 -0.00208 -0.00208 0.00140 0.00015
21 3 H 1S 0.09466 -0.06763 -0.06763 0.06763 -0.00278
22 2S 0.02984 -0.05888 -0.05888 0.05888 -0.00093
23 3PX 0.00527 0.00140 -0.00208 0.00208 -0.00015
24 3PY 0.00527 -0.00208 0.00140 0.00208 -0.00015
25 3PZ -0.00527 0.00208 0.00208 0.00140 0.00015
26 4 H 1S 0.09466 -0.06763 0.06763 -0.06763 -0.00278
27 2S 0.02984 -0.05888 0.05888 -0.05888 -0.00093
28 3PX 0.00527 0.00140 0.00208 -0.00208 -0.00015
29 3PY -0.00527 0.00208 0.00140 0.00208 0.00015
30 3PZ 0.00527 -0.00208 0.00208 0.00140 -0.00015
31 5 H 1S 0.09466 0.06763 -0.06763 -0.06763 -0.00278
32 2S 0.02984 0.05888 -0.05888 -0.05888 -0.00093
33 3PX -0.00527 0.00140 0.00208 0.00208 0.00015
34 3PY 0.00527 0.00208 0.00140 -0.00208 -0.00015
35 3PZ 0.00527 0.00208 -0.00208 0.00140 -0.00015
11 12 13 14 15
11 4YY 0.00037
12 4ZZ 0.00037 0.00037
13 4XY 0.00000 0.00000 0.00108
14 4XZ 0.00000 0.00000 0.00000 0.00108
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108
16 2 H 1S -0.00278 -0.00278 0.00793 0.00793 0.00793
17 2S -0.00093 -0.00093 0.00690 0.00690 0.00690
18 3PX 0.00015 0.00015 -0.00024 -0.00024 0.00016
19 3PY 0.00015 0.00015 -0.00024 0.00016 -0.00024
20 3PZ 0.00015 0.00015 0.00016 -0.00024 -0.00024
21 3 H 1S -0.00278 -0.00278 0.00793 -0.00793 -0.00793
22 2S -0.00093 -0.00093 0.00690 -0.00690 -0.00690
23 3PX -0.00015 -0.00015 0.00024 -0.00024 0.00016
24 3PY -0.00015 -0.00015 0.00024 0.00016 -0.00024
25 3PZ 0.00015 0.00015 0.00016 0.00024 0.00024
26 4 H 1S -0.00278 -0.00278 -0.00793 0.00793 -0.00793
27 2S -0.00093 -0.00093 -0.00690 0.00690 -0.00690
28 3PX -0.00015 -0.00015 -0.00024 0.00024 0.00016
29 3PY 0.00015 0.00015 0.00024 0.00016 0.00024
30 3PZ -0.00015 -0.00015 0.00016 0.00024 -0.00024
31 5 H 1S -0.00278 -0.00278 -0.00793 -0.00793 0.00793
32 2S -0.00093 -0.00093 -0.00690 -0.00690 0.00690
33 3PX 0.00015 0.00015 0.00024 0.00024 0.00016
34 3PY -0.00015 -0.00015 -0.00024 0.00016 0.00024
35 3PZ -0.00015 -0.00015 0.00016 -0.00024 0.00024
16 17 18 19 20
16 2 H 1S 0.21454
17 2S 0.16490 0.13667
18 3PX -0.00458 -0.00277 0.00026
19 3PY -0.00458 -0.00277 0.00010 0.00026
20 3PZ -0.00458 -0.00277 0.00010 0.00010 0.00026
21 3 H 1S -0.01888 -0.03833 -0.00340 -0.00340 0.00259
22 2S -0.03833 -0.04028 -0.00174 -0.00174 0.00348
23 3PX 0.00340 0.00174 -0.00010 -0.00025 -0.00007
24 3PY 0.00340 0.00174 -0.00025 -0.00010 -0.00007
25 3PZ 0.00259 0.00348 0.00007 0.00007 0.00004
26 4 H 1S -0.01888 -0.03833 -0.00340 0.00259 -0.00340
27 2S -0.03833 -0.04028 -0.00174 0.00348 -0.00174
28 3PX 0.00340 0.00174 -0.00010 -0.00007 -0.00025
29 3PY 0.00259 0.00348 0.00007 0.00004 0.00007
30 3PZ 0.00340 0.00174 -0.00025 -0.00007 -0.00010
31 5 H 1S -0.01888 -0.03833 0.00259 -0.00340 -0.00340
32 2S -0.03833 -0.04028 0.00348 -0.00174 -0.00174
33 3PX 0.00259 0.00348 0.00004 0.00007 0.00007
34 3PY 0.00340 0.00174 -0.00007 -0.00010 -0.00025
35 3PZ 0.00340 0.00174 -0.00007 -0.00025 -0.00010
21 22 23 24 25
21 3 H 1S 0.21454
22 2S 0.16490 0.13667
23 3PX 0.00458 0.00277 0.00026
24 3PY 0.00458 0.00277 0.00010 0.00026
25 3PZ -0.00458 -0.00277 -0.00010 -0.00010 0.00026
26 4 H 1S -0.01888 -0.03833 -0.00259 0.00340 -0.00340
27 2S -0.03833 -0.04028 -0.00348 0.00174 -0.00174
28 3PX -0.00259 -0.00348 0.00004 0.00007 -0.00007
29 3PY -0.00340 -0.00174 -0.00007 -0.00010 0.00025
30 3PZ 0.00340 0.00174 0.00007 0.00025 -0.00010
31 5 H 1S -0.01888 -0.03833 0.00340 -0.00259 -0.00340
32 2S -0.03833 -0.04028 0.00174 -0.00348 -0.00174
33 3PX -0.00340 -0.00174 -0.00010 -0.00007 0.00025
34 3PY -0.00259 -0.00348 0.00007 0.00004 -0.00007
35 3PZ 0.00340 0.00174 0.00025 0.00007 -0.00010
26 27 28 29 30
26 4 H 1S 0.21454
27 2S 0.16490 0.13667
28 3PX 0.00458 0.00277 0.00026
29 3PY -0.00458 -0.00277 -0.00010 0.00026
30 3PZ 0.00458 0.00277 0.00010 -0.00010 0.00026
31 5 H 1S -0.01888 -0.03833 0.00340 -0.00340 -0.00259
32 2S -0.03833 -0.04028 0.00174 -0.00174 -0.00348
33 3PX -0.00340 -0.00174 -0.00010 0.00025 -0.00007
34 3PY 0.00340 0.00174 0.00025 -0.00010 0.00007
35 3PZ -0.00259 -0.00348 0.00007 -0.00007 0.00004
31 32 33 34 35
31 5 H 1S 0.21454
32 2S 0.16490 0.13667
33 3PX -0.00458 -0.00277 0.00026
34 3PY 0.00458 0.00277 -0.00010 0.00026
35 3PZ 0.00458 0.00277 -0.00010 0.00010 0.00026
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05171
2 2S -0.01211 0.30220
3 2PX 0.00000 0.00000 0.39834
4 2PY 0.00000 0.00000 0.00000 0.39834
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39834
6 3S -0.03042 0.20972 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.10067 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.10067 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10067
10 4XX -0.00114 -0.00608 0.00000 0.00000 0.00000
11 4YY -0.00114 -0.00608 0.00000 0.00000 0.00000
12 4ZZ -0.00114 -0.00608 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 H 1S -0.00203 0.03102 0.03363 0.03363 0.03363
17 2S -0.00118 0.01674 0.02039 0.02039 0.02039
18 3PX -0.00010 0.00105 -0.00005 0.00083 0.00083
19 3PY -0.00010 0.00105 0.00083 -0.00005 0.00083
20 3PZ -0.00010 0.00105 0.00083 0.00083 -0.00005
21 3 H 1S -0.00203 0.03102 0.03363 0.03363 0.03363
22 2S -0.00118 0.01674 0.02039 0.02039 0.02039
23 3PX -0.00010 0.00105 -0.00005 0.00083 0.00083
24 3PY -0.00010 0.00105 0.00083 -0.00005 0.00083
25 3PZ -0.00010 0.00105 0.00083 0.00083 -0.00005
26 4 H 1S -0.00203 0.03102 0.03363 0.03363 0.03363
27 2S -0.00118 0.01674 0.02039 0.02039 0.02039
28 3PX -0.00010 0.00105 -0.00005 0.00083 0.00083
29 3PY -0.00010 0.00105 0.00083 -0.00005 0.00083
30 3PZ -0.00010 0.00105 0.00083 0.00083 -0.00005
31 5 H 1S -0.00203 0.03102 0.03363 0.03363 0.03363
32 2S -0.00118 0.01674 0.02039 0.02039 0.02039
33 3PX -0.00010 0.00105 -0.00005 0.00083 0.00083
34 3PY -0.00010 0.00105 0.00083 -0.00005 0.00083
35 3PZ -0.00010 0.00105 0.00083 0.00083 -0.00005
6 7 8 9 10
6 3S 0.22740
7 3PX 0.00000 0.07838
8 3PY 0.00000 0.00000 0.07838
9 3PZ 0.00000 0.00000 0.00000 0.07838
10 4XX -0.00403 0.00000 0.00000 0.00000 0.00037
11 4YY -0.00403 0.00000 0.00000 0.00000 0.00012
12 4ZZ -0.00403 0.00000 0.00000 0.00000 0.00012
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 H 1S 0.03645 0.02016 0.02016 0.02016 -0.00067
17 2S 0.02129 0.01969 0.01969 0.01969 -0.00036
18 3PX 0.00053 0.00018 0.00017 0.00017 0.00000
19 3PY 0.00053 0.00017 0.00018 0.00017 -0.00003
20 3PZ 0.00053 0.00017 0.00017 0.00018 -0.00003
21 3 H 1S 0.03645 0.02016 0.02016 0.02016 -0.00067
22 2S 0.02129 0.01969 0.01969 0.01969 -0.00036
23 3PX 0.00053 0.00018 0.00017 0.00017 0.00000
24 3PY 0.00053 0.00017 0.00018 0.00017 -0.00003
25 3PZ 0.00053 0.00017 0.00017 0.00018 -0.00003
26 4 H 1S 0.03645 0.02016 0.02016 0.02016 -0.00067
27 2S 0.02129 0.01969 0.01969 0.01969 -0.00036
28 3PX 0.00053 0.00018 0.00017 0.00017 0.00000
29 3PY 0.00053 0.00017 0.00018 0.00017 -0.00003
30 3PZ 0.00053 0.00017 0.00017 0.00018 -0.00003
31 5 H 1S 0.03645 0.02016 0.02016 0.02016 -0.00067
32 2S 0.02129 0.01969 0.01969 0.01969 -0.00036
33 3PX 0.00053 0.00018 0.00017 0.00017 0.00000
34 3PY 0.00053 0.00017 0.00018 0.00017 -0.00003
35 3PZ 0.00053 0.00017 0.00017 0.00018 -0.00003
11 12 13 14 15
11 4YY 0.00037
12 4ZZ 0.00012 0.00037
13 4XY 0.00000 0.00000 0.00108
14 4XZ 0.00000 0.00000 0.00000 0.00108
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108
16 2 H 1S -0.00067 -0.00067 0.00159 0.00159 0.00159
17 2S -0.00036 -0.00036 0.00032 0.00032 0.00032
18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004
19 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001
20 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001
21 3 H 1S -0.00067 -0.00067 0.00159 0.00159 0.00159
22 2S -0.00036 -0.00036 0.00032 0.00032 0.00032
23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004
24 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001
25 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001
26 4 H 1S -0.00067 -0.00067 0.00159 0.00159 0.00159
27 2S -0.00036 -0.00036 0.00032 0.00032 0.00032
28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004
29 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001
30 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001
31 5 H 1S -0.00067 -0.00067 0.00159 0.00159 0.00159
32 2S -0.00036 -0.00036 0.00032 0.00032 0.00032
33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004
34 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001
35 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001
16 17 18 19 20
16 2 H 1S 0.21454
17 2S 0.10856 0.13667
18 3PX 0.00000 0.00000 0.00026
19 3PY 0.00000 0.00000 0.00000 0.00026
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026
21 3 H 1S -0.00040 -0.00603 0.00006 0.00006 0.00000
22 2S -0.00603 -0.01672 0.00013 0.00013 0.00000
23 3PX 0.00006 0.00013 0.00000 0.00000 0.00000
24 3PY 0.00006 0.00013 0.00000 0.00000 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00040 -0.00603 0.00006 0.00000 0.00006
27 2S -0.00603 -0.01672 0.00013 0.00000 0.00013
28 3PX 0.00006 0.00013 0.00000 0.00000 0.00000
29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000
31 5 H 1S -0.00040 -0.00603 0.00000 0.00006 0.00006
32 2S -0.00603 -0.01672 0.00000 0.00013 0.00013
33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 3PY 0.00006 0.00013 0.00000 0.00000 0.00000
35 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.21454
22 2S 0.10856 0.13667
23 3PX 0.00000 0.00000 0.00026
24 3PY 0.00000 0.00000 0.00000 0.00026
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026
26 4 H 1S -0.00040 -0.00603 0.00000 0.00006 0.00006
27 2S -0.00603 -0.01672 0.00000 0.00013 0.00013
28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 3PY 0.00006 0.00013 0.00000 0.00000 0.00000
30 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000
31 5 H 1S -0.00040 -0.00603 0.00006 0.00000 0.00006
32 2S -0.00603 -0.01672 0.00013 0.00000 0.00013
33 3PX 0.00006 0.00013 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 3PZ 0.00006 0.00013 0.00000 0.00000 0.00000
26 27 28 29 30
26 4 H 1S 0.21454
27 2S 0.10856 0.13667
28 3PX 0.00000 0.00000 0.00026
29 3PY 0.00000 0.00000 0.00000 0.00026
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026
31 5 H 1S -0.00040 -0.00603 0.00006 0.00006 0.00000
32 2S -0.00603 -0.01672 0.00013 0.00013 0.00000
33 3PX 0.00006 0.00013 0.00000 0.00000 0.00000
34 3PY 0.00006 0.00013 0.00000 0.00000 0.00000
35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 5 H 1S 0.21454
32 2S 0.10856 0.13667
33 3PX 0.00000 0.00000 0.00026
34 3PY 0.00000 0.00000 0.00000 0.00026
35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026
Gross orbital populations:
1
1 1 C 1S 1.99175
2 2S 0.68525
3 2PX 0.72153
4 2PY 0.72153
5 2PZ 0.72153
6 3S 0.63192
7 3PX 0.34055
8 3PY 0.34055
9 3PZ 0.34055
10 4XX -0.01498
11 4YY -0.01498
12 4ZZ -0.01498
13 4XY 0.00864
14 4XZ 0.00864
15 4YZ 0.00864
16 2 H 1S 0.53372
17 2S 0.33472
18 3PX 0.00417
19 3PY 0.00417
20 3PZ 0.00417
21 3 H 1S 0.53372
22 2S 0.33472
23 3PX 0.00417
24 3PY 0.00417
25 3PZ 0.00417
26 4 H 1S 0.53372
27 2S 0.33472
28 3PX 0.00417
29 3PY 0.00417
30 3PZ 0.00417
31 5 H 1S 0.53372
32 2S 0.33472
33 3PX 0.00417
34 3PY 0.00417
35 3PZ 0.00417
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.887489 0.397162 0.397162 0.397162 0.397162
2 H 0.397162 0.569098 -0.028432 -0.028432 -0.028432
3 H 0.397162 -0.028432 0.569098 -0.028432 -0.028432
4 H 0.397162 -0.028432 -0.028432 0.569098 -0.028432
5 H 0.397162 -0.028432 -0.028432 -0.028432 0.569098
Mulliken charges:
1
1 C -0.476139
2 H 0.119035
3 H 0.119035
4 H 0.119035
5 H 0.119035
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
Electronic spatial extent (au): <R**2>= 34.6120
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.1858 YY= -8.1858 ZZ= -8.1858
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.6051
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.3227 YYYY= -15.3227 ZZZZ= -15.3227 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.6898 XXZZ= -4.6898 YYZZ= -4.6898
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.368651848985D+01 E-N=-1.205119874116D+02 KE= 4.019639539279D+01
Symmetry A KE= 3.433516646841D+01
Symmetry B1 KE= 1.953742974794D+00
Symmetry B2 KE= 1.953742974794D+00
Symmetry B3 KE= 1.953742974794D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -10.157814 15.878751
2 (A1)--O -0.697263 1.288832
3 (T2)--O -0.392034 0.976871
4 (T2)--O -0.392034 0.976871
5 (T2)--O -0.392034 0.976871
6 (A1)--V 0.123379 0.951070
7 (T2)--V 0.183592 0.830236
8 (T2)--V 0.183592 0.830236
9 (T2)--V 0.183592 0.830236
10 (T2)--V 0.523661 1.542254
11 (T2)--V 0.523661 1.542254
12 (T2)--V 0.523661 1.542254
13 (T2)--V 0.887304 2.458610
14 (T2)--V 0.887304 2.458610
15 (T2)--V 0.887304 2.458610
16 (A1)--V 0.952463 2.751088
17 (A1)--V 1.107189 1.877961
18 (E)--V 1.360868 2.349509
19 (E)--V 1.360868 2.349509
20 (T1)--V 2.057198 2.850132
21 (T1)--V 2.057198 2.850132
22 (T1)--V 2.057198 2.850132
23 (T2)--V 2.082893 3.175161
24 (T2)--V 2.082893 3.175161
25 (T2)--V 2.082893 3.175161
26 (T2)--V 2.662370 3.566417
27 (T2)--V 2.662370 3.566417
28 (T2)--V 2.662370 3.566417
29 (E)--V 2.962879 3.953050
30 (E)--V 2.962879 3.953050
31 (A1)--V 3.187941 4.849091
32 (T2)--V 3.465723 5.197115
33 (T2)--V 3.465723 5.197115
34 (T2)--V 3.465723 5.197115
35 (A1)--V 4.426994 9.880846
Total kinetic energy from orbitals= 4.019639539279D+01
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: ch4 optimisation
Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99962 -10.02990
2 C 1 S Val( 2S) 1.16348 -0.25554
3 C 1 S Ryd( 3S) 0.00000 1.10926
4 C 1 S Ryd( 4S) 0.00000 4.32216
5 C 1 px Val( 2p) 1.25203 -0.06779
6 C 1 px Ryd( 3p) 0.00000 0.55855
7 C 1 py Val( 2p) 1.25203 -0.06779
8 C 1 py Ryd( 3p) 0.00000 0.55855
9 C 1 pz Val( 2p) 1.25203 -0.06779
10 C 1 pz Ryd( 3p) 0.00000 0.55855
11 C 1 dxy Ryd( 3d) 0.00078 2.58243
12 C 1 dxz Ryd( 3d) 0.00078 2.58243
13 C 1 dyz Ryd( 3d) 0.00078 2.58243
14 C 1 dx2y2 Ryd( 3d) 0.00000 2.03226
15 C 1 dz2 Ryd( 3d) 0.00000 2.03226
16 H 2 S Val( 1S) 0.76880 0.10633 17 H 2 S Ryd( 2S) 0.00034 0.63345 18 H 2 px Ryd( 2p) 0.00016 2.55111 19 H 2 py Ryd( 2p) 0.00016 2.55111 20 H 2 pz Ryd( 2p) 0.00016 2.55111
21 H 3 S Val( 1S) 0.76880 0.10633 22 H 3 S Ryd( 2S) 0.00034 0.63345 23 H 3 px Ryd( 2p) 0.00016 2.55111 24 H 3 py Ryd( 2p) 0.00016 2.55111 25 H 3 pz Ryd( 2p) 0.00016 2.55111
26 H 4 S Val( 1S) 0.76880 0.10633 27 H 4 S Ryd( 2S) 0.00034 0.63345 28 H 4 px Ryd( 2p) 0.00016 2.55111 29 H 4 py Ryd( 2p) 0.00016 2.55111 30 H 4 pz Ryd( 2p) 0.00016 2.55111
31 H 5 S Val( 1S) 0.76880 0.10633 32 H 5 S Ryd( 2S) 0.00034 0.63345 33 H 5 px Ryd( 2p) 0.00016 2.55111 34 H 5 py Ryd( 2p) 0.00016 2.55111 35 H 5 pz Ryd( 2p) 0.00016 2.55111
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 -0.92152 1.99962 4.91957 0.00233 6.92152
H 2 0.23038 0.00000 0.76880 0.00082 0.76962
H 3 0.23038 0.00000 0.76880 0.00082 0.76962
H 4 0.23038 0.00000 0.76880 0.00082 0.76962
H 5 0.23038 0.00000 0.76880 0.00082 0.76962
=======================================================================
* Total * 0.00000 1.99962 7.99477 0.00561 10.00000
Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9808% of 2) Valence 7.99477 ( 99.9346% of 8) Natural Minimal Basis 9.99439 ( 99.9439% of 10) Natural Rydberg Basis 0.00561 ( 0.0561% of 10) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 1.16)2p( 3.76)
H 2 1S( 0.77)
H 3 1S( 0.77)
H 4 1S( 0.77)
H 5 1S( 0.77)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 9.99489 0.00511 1 4 0 0 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99527 ( 99.941% of 8) ================== ============================ Total Lewis 9.99489 ( 99.949% of 10) ----------------------------------------------------- Valence non-Lewis 0.00311 ( 0.031% of 10) Rydberg non-Lewis 0.00200 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00511 ( 0.051% of 10) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99882) BD ( 1) C 1 - H 2
( 61.55%) 0.7845* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 0.4998
0.0000 0.4998 0.0000 0.4998 0.0000
0.0124 0.0124 0.0124 0.0000 0.0000
( 38.45%) 0.6201* H 2 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0009 -0.0118 -0.0118 -0.0118
2. (1.99882) BD ( 1) C 1 - H 3
( 61.55%) 0.7845* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 -0.4998
0.0000 -0.4998 0.0000 0.4998 0.0000
0.0124 -0.0124 -0.0124 0.0000 0.0000
( 38.45%) 0.6201* H 3 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0009 0.0118 0.0118 -0.0118
3. (1.99882) BD ( 1) C 1 - H 4
( 61.55%) 0.7845* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 -0.4998
0.0000 0.4998 0.0000 -0.4998 0.0000
-0.0124 0.0124 -0.0124 0.0000 0.0000
( 38.45%) 0.6201* H 4 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0009 0.0118 -0.0118 0.0118
4. (1.99882) BD ( 1) C 1 - H 5
( 61.55%) 0.7845* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 0.4998
0.0000 -0.4998 0.0000 -0.4998 0.0000
-0.0124 -0.0124 0.0124 0.0000 0.0000
( 38.45%) 0.6201* H 5 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0009 -0.0118 0.0118 0.0118
5. (1.99962) CR ( 1) C 1 s(100.00%)
1.0000 -0.0002 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
6. (0.00000) RY*( 1) C 1 s(100.00%)
7. (0.00000) RY*( 2) C 1 s(100.00%)
8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)
9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)
10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)
11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
16. (0.00034) RY*( 1) H 2 s( 99.42%)p 0.01( 0.58%)
-0.0007 0.9971 -0.0438 -0.0438 -0.0438
17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%)
18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%)
19. (0.00000) RY*( 4) H 2 s( 0.62%)p99.99( 99.38%)
20. (0.00034) RY*( 1) H 3 s( 99.42%)p 0.01( 0.58%)
-0.0007 0.9971 0.0438 0.0438 -0.0438
21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%)
22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%)
23. (0.00000) RY*( 4) H 3 s( 0.62%)p99.99( 99.38%)
24. (0.00034) RY*( 1) H 4 s( 99.42%)p 0.01( 0.58%)
-0.0007 0.9971 0.0438 -0.0438 0.0438
25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%)
26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%)
27. (0.00000) RY*( 4) H 4 s( 0.62%)p99.99( 99.38%)
28. (0.00034) RY*( 1) H 5 s( 99.42%)p 0.01( 0.58%)
-0.0007 0.9971 -0.0438 0.0438 0.0438
29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%)
30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%)
31. (0.00000) RY*( 4) H 5 s( 0.62%)p99.99( 99.38%)
32. (0.00078) BD*( 1) C 1 - H 2
( 38.45%) 0.6201* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 -0.4998
0.0000 -0.4998 0.0000 -0.4998 0.0000
-0.0124 -0.0124 -0.0124 0.0000 0.0000
( 61.55%) -0.7845* H 2 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0009 0.0118 0.0118 0.0118
33. (0.00078) BD*( 1) C 1 - H 3
( 38.45%) 0.6201* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 0.4998
0.0000 0.4998 0.0000 -0.4998 0.0000
-0.0124 0.0124 0.0124 0.0000 0.0000
( 61.55%) -0.7845* H 3 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0009 -0.0118 -0.0118 0.0118
34. (0.00078) BD*( 1) C 1 - H 4
( 38.45%) 0.6201* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 0.4998
0.0000 -0.4998 0.0000 0.4998 0.0000
0.0124 -0.0124 0.0124 0.0000 0.0000
( 61.55%) -0.7845* H 4 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0009 -0.0118 0.0118 -0.0118
35. (0.00078) BD*( 1) C 1 - H 5
( 38.45%) 0.6201* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 -0.4998
0.0000 0.4998 0.0000 0.4998 0.0000
0.0124 0.0124 -0.0124 0.0000 0.0000
( 61.55%) -0.7845* H 5 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0009 0.0118 -0.0118 -0.0118
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
None exceeding thresholds
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1
None above threshold
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (CH4)
1. BD ( 1) C 1 - H 2 1.99882 -0.49898
2. BD ( 1) C 1 - H 3 1.99882 -0.49898
3. BD ( 1) C 1 - H 4 1.99882 -0.49898
4. BD ( 1) C 1 - H 5 1.99882 -0.49898
5. CR ( 1) C 1 1.99962 -10.02961
6. RY*( 1) C 1 0.00000 1.10926
7. RY*( 2) C 1 0.00000 4.32216
8. RY*( 3) C 1 0.00000 0.55855
9. RY*( 4) C 1 0.00000 0.55855
10. RY*( 5) C 1 0.00000 0.55855
11. RY*( 6) C 1 0.00000 2.57620
12. RY*( 7) C 1 0.00000 2.57620
13. RY*( 8) C 1 0.00000 2.57620
14. RY*( 9) C 1 0.00000 2.03226
15. RY*( 10) C 1 0.00000 2.03226
16. RY*( 1) H 2 0.00034 0.66642
17. RY*( 2) H 2 0.00008 2.29231
18. RY*( 3) H 2 0.00008 2.29231
19. RY*( 4) H 2 0.00000 3.03174
20. RY*( 1) H 3 0.00034 0.66642
21. RY*( 2) H 3 0.00008 2.29231
22. RY*( 3) H 3 0.00008 2.29231
23. RY*( 4) H 3 0.00000 3.03174
24. RY*( 1) H 4 0.00034 0.66642
25. RY*( 2) H 4 0.00008 2.29231
26. RY*( 3) H 4 0.00008 2.29231
27. RY*( 4) H 4 0.00000 3.03174
28. RY*( 1) H 5 0.00034 0.66642
29. RY*( 2) H 5 0.00008 2.29231
30. RY*( 3) H 5 0.00008 2.29231
31. RY*( 4) H 5 0.00000 3.03174
32. BD*( 1) C 1 - H 2 0.00078 0.49919
33. BD*( 1) C 1 - H 3 0.00078 0.49919
34. BD*( 1) C 1 - H 4 0.00078 0.49919
35. BD*( 1) C 1 - H 5 0.00078 0.49919
-------------------------------
Total Lewis 9.99489 ( 99.9489%)
Valence non-Lewis 0.00311 ( 0.0311%)
Rydberg non-Lewis 0.00200 ( 0.0200%)
-------------------------------
Total unit 1 10.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000000 0.000000000 0.000000000
2 1 0.000000000 0.000000000 0.015565449
3 1 0.000000000 -0.014675246 -0.005188483
4 1 -0.012709136 0.007337623 -0.005188483
5 1 0.012709136 0.007337623 -0.005188483
-------------------------------------------------------------------
Cartesian Forces: Max 0.015565449 RMS 0.008037963
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.015565449 RMS 0.008320082
Search for a local minimum.
Step number 1 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.37230
R2 0.00000 0.37230
R3 0.00000 0.00000 0.37230
R4 0.00000 0.00000 0.00000 0.37230
A1 0.00000 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.00000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A4 0.00000 0.00000 0.00000 0.00000 0.00000
A5 0.00000 0.00000 0.00000 0.00000 0.00000
A6 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A2 A3 A4 A5 A6
A2 0.16000
A3 0.00000 0.16000
A4 0.00000 0.00000 0.16000
A5 0.00000 0.00000 0.00000 0.16000
A6 0.00000 0.00000 0.00000 0.00000 0.16000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
D1 D2 D3 D4
D1 0.00499
D2 0.00000 0.00499
D3 0.00000 0.00000 0.00499
D4 0.00000 0.00000 0.00000 0.00499
ITU= 0
Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230
RFO step: Lambda=-2.58513929D-03 EMin= 5.26881003D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02219362 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.62D-14 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353
R2 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353
R3 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353
R4 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353
A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440
D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440
D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
Item Value Threshold Converged?
Maximum Force 0.015565 0.000450 NO
RMS Force 0.008320 0.000300 NO
Maximum Displacement 0.041520 0.001800 NO
RMS Displacement 0.022194 0.001200 NO
Predicted change in Energy=-1.301483D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.091972
3 1 0 0.000000 -1.029521 -0.363991
4 1 0 -0.891591 0.514760 -0.363991
5 1 0 0.891591 0.514760 -0.363991
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.091972 0.000000
3 H 1.091972 1.783182 0.000000
4 H 1.091972 1.783182 1.783182 0.000000
5 H 1.091972 1.783182 1.783182 1.783182 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.630450 0.630450 0.630450
3 1 0 -0.630450 -0.630450 0.630450
4 1 0 -0.630450 0.630450 -0.630450
5 1 0 0.630450 -0.630450 -0.630450
---------------------------------------------------------------------
Rotational constants (GHZ): 157.7032348 157.7032348 157.7032348
Standard basis: 6-31G(d,p) (6D, 7F)
There are 11 symmetry adapted cartesian basis functions of A symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B3 symmetry.
There are 11 symmetry adapted basis functions of A symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
There are 8 symmetry adapted basis functions of B3 symmetry.
35 basis functions, 56 primitive gaussians, 35 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.4111305468 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8
NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_ch4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2)
(T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
(T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2)
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=1086809.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -40.5240140363 A.U. after 8 cycles
NFock= 8 Conv=0.14D-08 -V/T= 2.0111
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000000 0.000000000 0.000000000
2 1 0.000000000 0.000000000 -0.000063189
3 1 0.000000000 0.000059575 0.000021063
4 1 0.000051593 -0.000029787 0.000021063
5 1 -0.000051593 -0.000029787 0.000021063
-------------------------------------------------------------------
Cartesian Forces: Max 0.000063189 RMS 0.000032630
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000063189 RMS 0.000033776
Search for a local minimum.
Step number 2 out of a maximum of 24
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -1.26D-03 DEPred=-1.30D-03 R= 9.69D-01
TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 5.0454D-01 2.4912D-01
Trust test= 9.69D-01 RLast= 8.30D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 R3 R4 A1
R1 0.37333
R2 0.00103 0.37333
R3 0.00103 0.00103 0.37333
R4 0.00103 0.00103 0.00103 0.37333
A1 0.00000 0.00000 0.00000 0.00000 0.16000
A2 0.00000 0.00000 0.00000 0.00000 0.00000
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A4 0.00000 0.00000 0.00000 0.00000 0.00000
A5 0.00000 0.00000 0.00000 0.00000 0.00000
A6 0.00000 0.00000 0.00000 0.00000 0.00000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
A2 A3 A4 A5 A6
A2 0.16000
A3 0.00000 0.16000
A4 0.00000 0.00000 0.16000
A5 0.00000 0.00000 0.00000 0.16000
A6 0.00000 0.00000 0.00000 0.00000 0.16000
D1 0.00000 0.00000 0.00000 0.00000 0.00000
D2 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000
D4 0.00000 0.00000 0.00000 0.00000 0.00000
D1 D2 D3 D4
D1 0.00499
D2 0.00000 0.00499
D3 0.00000 0.00000 0.00499
D4 0.00000 0.00000 0.00000 0.00499
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000
Eigenvalues --- 0.37230 0.37230 0.37230 0.37641
RFO step: Lambda= 0.00000000D+00 EMin= 5.26881003D-02
Quartic linear search produced a step of -0.00430.
Iteration 1 RMS(Cart)= 0.00009544 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 9.37D-15 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335
R2 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335
R3 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335
R4 2.06353 -0.00006 -0.00018 0.00000 -0.00018 2.06335
A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440
D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440
D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
Item Value Threshold Converged?
Maximum Force 0.000063 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000179 0.001800 YES
RMS Displacement 0.000095 0.001200 YES
Predicted change in Energy=-2.112921D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.092 -DE/DX = -0.0001 !
! R2 R(1,3) 1.092 -DE/DX = -0.0001 !
! R3 R(1,4) 1.092 -DE/DX = -0.0001 !
! R4 R(1,5) 1.092 -DE/DX = -0.0001 !
! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 !
! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 !
! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 !
! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 !
! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 !
! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 !
! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 !
! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 !
! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.091972
3 1 0 0.000000 -1.029521 -0.363991
4 1 0 -0.891591 0.514760 -0.363991
5 1 0 0.891591 0.514760 -0.363991
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.091972 0.000000
3 H 1.091972 1.783182 0.000000
4 H 1.091972 1.783182 1.783182 0.000000
5 H 1.091972 1.783182 1.783182 1.783182 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.630450 0.630450 0.630450
3 1 0 -0.630450 -0.630450 0.630450
4 1 0 -0.630450 0.630450 -0.630450
5 1 0 0.630450 -0.630450 -0.630450
---------------------------------------------------------------------
Rotational constants (GHZ): 157.7032348 157.7032348 157.7032348
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2)
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831
Alpha virt. eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915
Alpha virt. eigenvalues -- 0.52915 0.52915 0.87437 0.87437 0.87437
Alpha virt. eigenvalues -- 0.92238 1.10031 1.36342 1.36342 2.04815
Alpha virt. eigenvalues -- 2.04815 2.04815 2.05174 2.05174 2.05174
Alpha virt. eigenvalues -- 2.62986 2.62986 2.62986 2.91127 2.91127
Alpha virt. eigenvalues -- 3.11530 3.42039 3.42039 3.42039 4.42254
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831
1 1 C 1S 0.99284 -0.19944 0.00000 0.00000 0.00000
2 2S 0.04955 0.38672 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.44276 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.44276
5 2PZ 0.00000 0.00000 0.00000 0.44276 0.00000
6 3S -0.01454 0.34427 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.20022 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.20022
9 3PZ 0.00000 0.00000 0.00000 0.20022 0.00000
10 4XX -0.00912 -0.00953 0.00000 0.00000 0.00000
11 4YY -0.00912 -0.00953 0.00000 0.00000 0.00000
12 4ZZ -0.00912 -0.00953 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.02285 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02285
15 4YZ 0.00000 0.00000 0.02285 0.00000 0.00000
16 2 H 1S -0.00022 0.13785 0.17016 0.17016 0.17016
17 2S 0.00255 0.04545 0.15104 0.15104 0.15104
18 3PX 0.00010 -0.00758 0.00325 -0.00523 -0.00523
19 3PY 0.00010 -0.00758 -0.00523 -0.00523 0.00325
20 3PZ 0.00010 -0.00758 -0.00523 0.00325 -0.00523
21 3 H 1S -0.00022 0.13785 -0.17016 0.17016 -0.17016
22 2S 0.00255 0.04545 -0.15104 0.15104 -0.15104
23 3PX -0.00010 0.00758 0.00325 0.00523 -0.00523
24 3PY -0.00010 0.00758 -0.00523 0.00523 0.00325
25 3PZ 0.00010 -0.00758 0.00523 0.00325 0.00523
26 4 H 1S -0.00022 0.13785 -0.17016 -0.17016 0.17016
27 2S 0.00255 0.04545 -0.15104 -0.15104 0.15104
28 3PX -0.00010 0.00758 0.00325 -0.00523 0.00523
29 3PY 0.00010 -0.00758 0.00523 0.00523 0.00325
30 3PZ -0.00010 0.00758 -0.00523 0.00325 0.00523
31 5 H 1S -0.00022 0.13785 0.17016 -0.17016 -0.17016
32 2S 0.00255 0.04545 0.15104 -0.15104 -0.15104
33 3PX 0.00010 -0.00758 0.00325 0.00523 0.00523
34 3PY -0.00010 0.00758 0.00523 -0.00523 0.00325
35 3PZ -0.00010 0.00758 0.00523 0.00325 -0.00523
6 7 8 9 10
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915
1 1 C 1S -0.16322 0.00000 0.00000 0.00000 0.00000
2 2S 0.19765 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.38122 0.00000
4 2PY 0.00000 0.00000 0.38122 0.00000 -0.74586
5 2PZ 0.00000 0.38122 0.00000 0.00000 0.00000
6 3S 2.60834 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 1.34476 0.00000
8 3PY 0.00000 0.00000 1.34476 0.00000 1.45073
9 3PZ 0.00000 1.34476 0.00000 0.00000 0.00000
10 4XX -0.01697 0.00000 0.00000 0.00000 0.00000
11 4YY -0.01697 0.00000 0.00000 0.00000 0.00000
12 4ZZ -0.01697 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 -0.02014 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 -0.02014 0.00000 -0.07582
15 4YZ 0.00000 0.00000 0.00000 -0.02014 0.00000
16 2 H 1S -0.01780 -0.07280 -0.07280 -0.07280 -0.28550
17 2S -0.99072 -1.07455 -1.07455 -1.07455 -0.14317
18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.00765
19 3PY -0.00300 -0.00505 0.00648 -0.00505 0.02776
20 3PZ -0.00300 0.00648 -0.00505 -0.00505 0.00765
21 3 H 1S -0.01780 -0.07280 0.07280 0.07280 0.28550
22 2S -0.99072 -1.07455 1.07455 1.07455 0.14317
23 3PX 0.00300 0.00505 -0.00505 0.00648 0.00765
24 3PY 0.00300 0.00505 0.00648 -0.00505 0.02776
25 3PZ -0.00300 0.00648 0.00505 0.00505 -0.00765
26 4 H 1S -0.01780 0.07280 -0.07280 0.07280 -0.28550
27 2S -0.99072 1.07455 -1.07455 1.07455 -0.14317
28 3PX 0.00300 -0.00505 0.00505 0.00648 -0.00765
29 3PY -0.00300 0.00505 0.00648 0.00505 0.02776
30 3PZ 0.00300 0.00648 0.00505 -0.00505 -0.00765
31 5 H 1S -0.01780 0.07280 0.07280 -0.07280 0.28550
32 2S -0.99072 1.07455 1.07455 -1.07455 0.14317
33 3PX -0.00300 0.00505 0.00505 0.00648 -0.00765
34 3PY 0.00300 -0.00505 0.00648 0.00505 0.02776
35 3PZ 0.00300 0.00648 -0.00505 0.00505 0.00765
11 12 13 14 15
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.52915 0.52915 0.87437 0.87437 0.87437
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 -0.74586 0.00000 0.00000 -0.76718
4 2PY 0.00000 0.00000 0.00000 -0.76718 0.00000
5 2PZ -0.74586 0.00000 -0.76718 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 1.45073 0.00000 0.00000 1.31255
8 3PY 0.00000 0.00000 0.00000 1.31255 0.00000
9 3PZ 1.45073 0.00000 1.31255 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY -0.07582 0.00000 0.24692 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.24692 0.00000
15 4YZ 0.00000 -0.07582 0.00000 0.00000 0.24692
16 2 H 1S -0.28550 -0.28550 0.49012 0.49012 0.49012
17 2S -0.14317 -0.14317 -1.04290 -1.04290 -1.04290
18 3PX 0.00765 0.02776 0.05277 0.05277 0.00184
19 3PY 0.00765 0.00765 0.05277 0.00184 0.05277
20 3PZ 0.02776 0.00765 0.00184 0.05277 0.05277
21 3 H 1S -0.28550 0.28550 0.49012 -0.49012 -0.49012
22 2S -0.14317 0.14317 -1.04290 1.04290 1.04290
23 3PX -0.00765 0.02776 -0.05277 0.05277 0.00184
24 3PY -0.00765 0.00765 -0.05277 0.00184 0.05277
25 3PZ 0.02776 -0.00765 0.00184 -0.05277 -0.05277
26 4 H 1S 0.28550 0.28550 -0.49012 0.49012 -0.49012
27 2S 0.14317 0.14317 1.04290 -1.04290 1.04290
28 3PX 0.00765 0.02776 0.05277 -0.05277 0.00184
29 3PY -0.00765 -0.00765 -0.05277 0.00184 -0.05277
30 3PZ 0.02776 0.00765 0.00184 -0.05277 0.05277
31 5 H 1S 0.28550 -0.28550 -0.49012 -0.49012 0.49012
32 2S 0.14317 -0.14317 1.04290 1.04290 -1.04290
33 3PX -0.00765 0.02776 -0.05277 -0.05277 0.00184
34 3PY 0.00765 -0.00765 0.05277 0.00184 -0.05277
35 3PZ 0.02776 -0.00765 0.00184 0.05277 -0.05277
16 17 18 19 20
(A1)--V (A1)--V (E)--V (E)--V (T1)--V
Eigenvalues -- 0.92238 1.10031 1.36342 1.36342 2.04815
1 1 C 1S 0.09703 -0.10306 0.00000 0.00000 0.00000
2 2S -0.86807 -2.03100 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 1.36384 5.43578 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.03222 -0.10463 -0.53893 -0.39510 0.00000
11 4YY 0.03222 -0.10463 -0.07270 0.66428 0.00000
12 4ZZ 0.03222 -0.10463 0.61163 -0.26918 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 H 1S 0.60946 -0.31711 0.00000 0.00000 0.00000
17 2S -0.60273 -1.02376 0.00000 0.00000 0.00000
18 3PX 0.04668 0.00741 -0.16189 -0.11869 0.35606
19 3PY 0.04668 0.00741 -0.02184 0.19955 -0.35606
20 3PZ 0.04668 0.00741 0.18373 -0.08086 0.00000
21 3 H 1S 0.60946 -0.31711 0.00000 0.00000 0.00000
22 2S -0.60273 -1.02376 0.00000 0.00000 0.00000
23 3PX -0.04668 -0.00741 0.16189 0.11869 -0.35606
24 3PY -0.04668 -0.00741 0.02184 -0.19955 0.35606
25 3PZ 0.04668 0.00741 0.18373 -0.08086 0.00000
26 4 H 1S 0.60946 -0.31711 0.00000 0.00000 0.00000
27 2S -0.60273 -1.02376 0.00000 0.00000 0.00000
28 3PX -0.04668 -0.00741 0.16189 0.11869 0.35606
29 3PY 0.04668 0.00741 -0.02184 0.19955 0.35606
30 3PZ -0.04668 -0.00741 -0.18373 0.08086 0.00000
31 5 H 1S 0.60946 -0.31711 0.00000 0.00000 0.00000
32 2S -0.60273 -1.02376 0.00000 0.00000 0.00000
33 3PX 0.04668 0.00741 -0.16189 -0.11869 -0.35606
34 3PY -0.04668 -0.00741 0.02184 -0.19955 -0.35606
35 3PZ -0.04668 -0.00741 -0.18373 0.08086 0.00000
21 22 23 24 25
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 2.04815 2.04815 2.05174 2.05174 2.05174
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 -0.11019 0.00000
4 2PY 0.00000 0.00000 -0.11019 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.11019
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.57852 0.00000
8 3PY 0.00000 0.00000 0.57852 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57852
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.68171
14 4XZ 0.00000 0.00000 0.68171 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.68171 0.00000
16 2 H 1S 0.00000 0.00000 -0.35435 -0.35435 -0.35435
17 2S 0.00000 0.00000 0.03942 0.03942 0.03942
18 3PX 0.00000 0.35606 -0.03744 -0.28392 -0.03744
19 3PY 0.35606 0.00000 -0.28392 -0.03744 -0.03744
20 3PZ -0.35606 -0.35606 -0.03744 -0.03744 -0.28392
21 3 H 1S 0.00000 0.00000 0.35435 0.35435 -0.35435
22 2S 0.00000 0.00000 -0.03942 -0.03942 0.03942
23 3PX 0.00000 0.35606 -0.03744 -0.28392 0.03744
24 3PY 0.35606 0.00000 -0.28392 -0.03744 0.03744
25 3PZ 0.35606 0.35606 0.03744 0.03744 -0.28392
26 4 H 1S 0.00000 0.00000 -0.35435 0.35435 0.35435
27 2S 0.00000 0.00000 0.03942 -0.03942 -0.03942
28 3PX 0.00000 -0.35606 0.03744 -0.28392 -0.03744
29 3PY -0.35606 0.00000 -0.28392 0.03744 0.03744
30 3PZ -0.35606 0.35606 0.03744 -0.03744 -0.28392
31 5 H 1S 0.00000 0.00000 0.35435 -0.35435 0.35435
32 2S 0.00000 0.00000 -0.03942 0.03942 -0.03942
33 3PX 0.00000 -0.35606 0.03744 -0.28392 0.03744
34 3PY -0.35606 0.00000 -0.28392 0.03744 -0.03744
35 3PZ 0.35606 -0.35606 -0.03744 0.03744 -0.28392
26 27 28 29 30
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
Eigenvalues -- 2.62986 2.62986 2.62986 2.91127 2.91127
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.16383 0.00000 0.00000
4 2PY 0.16383 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.16383 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.66076 0.00000 0.00000
8 3PY 0.66076 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.66076 0.00000 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.91057 -0.07079
11 4YY 0.00000 0.00000 0.00000 -0.39398 0.82397
12 4ZZ 0.00000 0.00000 0.00000 -0.51659 -0.75318
13 4XY 0.00000 -0.47538 0.00000 0.00000 0.00000
14 4XZ -0.47538 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 -0.47538 0.00000 0.00000
16 2 H 1S 0.03223 0.03223 0.03223 0.00000 0.00000
17 2S -0.30857 -0.30857 -0.30857 0.00000 0.00000
18 3PX 0.27657 0.27657 -0.37358 -0.41228 0.03205
19 3PY -0.37358 0.27657 0.27657 0.17838 -0.37307
20 3PZ 0.27657 -0.37358 0.27657 0.23390 0.34102
21 3 H 1S -0.03223 0.03223 -0.03223 0.00000 0.00000
22 2S 0.30857 -0.30857 0.30857 0.00000 0.00000
23 3PX 0.27657 -0.27657 -0.37358 0.41228 -0.03205
24 3PY -0.37358 -0.27657 0.27657 -0.17838 0.37307
25 3PZ -0.27657 -0.37358 -0.27657 0.23390 0.34102
26 4 H 1S 0.03223 -0.03223 -0.03223 0.00000 0.00000
27 2S -0.30857 0.30857 0.30857 0.00000 0.00000
28 3PX -0.27657 0.27657 -0.37358 0.41228 -0.03205
29 3PY -0.37358 -0.27657 -0.27657 0.17838 -0.37307
30 3PZ -0.27657 -0.37358 0.27657 -0.23390 -0.34102
31 5 H 1S -0.03223 -0.03223 0.03223 0.00000 0.00000
32 2S 0.30857 0.30857 -0.30857 0.00000 0.00000
33 3PX -0.27657 -0.27657 -0.37358 -0.41228 0.03205
34 3PY -0.37358 0.27657 -0.27657 -0.17838 0.37307
35 3PZ 0.27657 -0.37358 -0.27657 -0.23390 -0.34102
31 32 33 34 35
(A1)--V (T2)--V (T2)--V (T2)--V (A1)--V
Eigenvalues -- 3.11530 3.42039 3.42039 3.42039 4.42254
1 1 C 1S -0.13950 0.00000 0.00000 0.00000 -0.47647
2 2S 0.94702 0.00000 0.00000 0.00000 2.82458
3 2PX 0.00000 0.00000 0.00000 0.91683 0.00000
4 2PY 0.00000 0.91683 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.91683 0.00000 0.00000
6 3S 1.19989 0.00000 0.00000 0.00000 2.10447
7 3PX 0.00000 0.00000 0.00000 0.53756 0.00000
8 3PY 0.00000 0.53756 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.53756 0.00000 0.00000
10 4XX -0.07574 0.00000 0.00000 0.00000 -2.04568
11 4YY -0.07574 0.00000 0.00000 0.00000 -2.04568
12 4ZZ -0.07574 0.00000 0.00000 0.00000 -2.04568
13 4XY 0.00000 0.00000 1.18109 0.00000 0.00000
14 4XZ 0.00000 1.18109 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 1.18109 0.00000
16 2 H 1S -0.25976 -0.47398 -0.47398 -0.47398 0.25502
17 2S -0.33440 -0.31841 -0.31841 -0.31841 -0.37677
18 3PX 0.37580 0.40067 0.40067 0.41684 -0.17927
19 3PY 0.37580 0.41684 0.40067 0.40067 -0.17927
20 3PZ 0.37580 0.40067 0.41684 0.40067 -0.17927
21 3 H 1S -0.25976 0.47398 -0.47398 0.47398 0.25502
22 2S -0.33440 0.31841 -0.31841 0.31841 -0.37677
23 3PX -0.37580 0.40067 -0.40067 0.41684 0.17927
24 3PY -0.37580 0.41684 -0.40067 0.40067 0.17927
25 3PZ 0.37580 -0.40067 0.41684 -0.40067 -0.17927
26 4 H 1S -0.25976 -0.47398 0.47398 0.47398 0.25502
27 2S -0.33440 -0.31841 0.31841 0.31841 -0.37677
28 3PX -0.37580 -0.40067 0.40067 0.41684 0.17927
29 3PY 0.37580 0.41684 -0.40067 -0.40067 -0.17927
30 3PZ -0.37580 -0.40067 0.41684 0.40067 0.17927
31 5 H 1S -0.25976 0.47398 0.47398 -0.47398 0.25502
32 2S -0.33440 0.31841 0.31841 -0.31841 -0.37677
33 3PX 0.37580 -0.40067 -0.40067 0.41684 -0.17927
34 3PY -0.37580 0.41684 0.40067 -0.40067 0.17927
35 3PZ -0.37580 0.40067 0.41684 -0.40067 0.17927
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.05103
2 2S -0.05586 0.30402
3 2PX 0.00000 0.00000 0.39208
4 2PY 0.00000 0.00000 0.00000 0.39208
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39208
6 3S -0.16621 0.26484 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.17730 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.17730 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17730
10 4XX -0.01432 -0.00827 0.00000 0.00000 0.00000
11 4YY -0.01432 -0.00827 0.00000 0.00000 0.00000
12 4ZZ -0.01432 -0.00827 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.02024
14 4XZ 0.00000 0.00000 0.00000 0.02024 0.00000
15 4YZ 0.00000 0.00000 0.02024 0.00000 0.00000
16 2 H 1S -0.05543 0.10660 0.15068 0.15068 0.15068
17 2S -0.01307 0.03540 0.13375 0.13375 0.13375
18 3PX 0.00323 -0.00585 0.00288 -0.00463 -0.00463
19 3PY 0.00323 -0.00585 -0.00463 0.00288 -0.00463
20 3PZ 0.00323 -0.00585 -0.00463 -0.00463 0.00288
21 3 H 1S -0.05543 0.10660 -0.15068 -0.15068 0.15068
22 2S -0.01307 0.03540 -0.13375 -0.13375 0.13375
23 3PX -0.00323 0.00585 0.00288 -0.00463 0.00463
24 3PY -0.00323 0.00585 -0.00463 0.00288 0.00463
25 3PZ 0.00323 -0.00585 0.00463 0.00463 0.00288
26 4 H 1S -0.05543 0.10660 -0.15068 0.15068 -0.15068
27 2S -0.01307 0.03540 -0.13375 0.13375 -0.13375
28 3PX -0.00323 0.00585 0.00288 0.00463 -0.00463
29 3PY 0.00323 -0.00585 0.00463 0.00288 0.00463
30 3PZ -0.00323 0.00585 -0.00463 0.00463 0.00288
31 5 H 1S -0.05543 0.10660 0.15068 -0.15068 -0.15068
32 2S -0.01307 0.03540 0.13375 -0.13375 -0.13375
33 3PX 0.00323 -0.00585 0.00288 0.00463 0.00463
34 3PY -0.00323 0.00585 0.00463 0.00288 -0.00463
35 3PZ -0.00323 0.00585 0.00463 -0.00463 0.00288
6 7 8 9 10
6 3S 0.23747
7 3PX 0.00000 0.08018
8 3PY 0.00000 0.00000 0.08018
9 3PZ 0.00000 0.00000 0.00000 0.08018
10 4XX -0.00629 0.00000 0.00000 0.00000 0.00035
11 4YY -0.00629 0.00000 0.00000 0.00000 0.00035
12 4ZZ -0.00629 0.00000 0.00000 0.00000 0.00035
13 4XY 0.00000 0.00000 0.00000 0.00915 0.00000
14 4XZ 0.00000 0.00000 0.00915 0.00000 0.00000
15 4YZ 0.00000 0.00915 0.00000 0.00000 0.00000
16 2 H 1S 0.09492 0.06814 0.06814 0.06814 -0.00262
17 2S 0.03122 0.06049 0.06049 0.06049 -0.00091
18 3PX -0.00522 0.00130 -0.00209 -0.00209 0.00014
19 3PY -0.00522 -0.00209 0.00130 -0.00209 0.00014
20 3PZ -0.00522 -0.00209 -0.00209 0.00130 0.00014
21 3 H 1S 0.09492 -0.06814 -0.06814 0.06814 -0.00262
22 2S 0.03122 -0.06049 -0.06049 0.06049 -0.00091
23 3PX 0.00522 0.00130 -0.00209 0.00209 -0.00014
24 3PY 0.00522 -0.00209 0.00130 0.00209 -0.00014
25 3PZ -0.00522 0.00209 0.00209 0.00130 0.00014
26 4 H 1S 0.09492 -0.06814 0.06814 -0.06814 -0.00262
27 2S 0.03122 -0.06049 0.06049 -0.06049 -0.00091
28 3PX 0.00522 0.00130 0.00209 -0.00209 -0.00014
29 3PY -0.00522 0.00209 0.00130 0.00209 0.00014
30 3PZ 0.00522 -0.00209 0.00209 0.00130 -0.00014
31 5 H 1S 0.09492 0.06814 -0.06814 -0.06814 -0.00262
32 2S 0.03122 0.06049 -0.06049 -0.06049 -0.00091
33 3PX -0.00522 0.00130 0.00209 0.00209 0.00014
34 3PY 0.00522 0.00209 0.00130 -0.00209 -0.00014
35 3PZ 0.00522 0.00209 -0.00209 0.00130 -0.00014
11 12 13 14 15
11 4YY 0.00035
12 4ZZ 0.00035 0.00035
13 4XY 0.00000 0.00000 0.00104
14 4XZ 0.00000 0.00000 0.00000 0.00104
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104
16 2 H 1S -0.00262 -0.00262 0.00778 0.00778 0.00778
17 2S -0.00091 -0.00091 0.00690 0.00690 0.00690
18 3PX 0.00014 0.00014 -0.00024 -0.00024 0.00015
19 3PY 0.00014 0.00014 -0.00024 0.00015 -0.00024
20 3PZ 0.00014 0.00014 0.00015 -0.00024 -0.00024
21 3 H 1S -0.00262 -0.00262 0.00778 -0.00778 -0.00778
22 2S -0.00091 -0.00091 0.00690 -0.00690 -0.00690
23 3PX -0.00014 -0.00014 0.00024 -0.00024 0.00015
24 3PY -0.00014 -0.00014 0.00024 0.00015 -0.00024
25 3PZ 0.00014 0.00014 0.00015 0.00024 0.00024
26 4 H 1S -0.00262 -0.00262 -0.00778 0.00778 -0.00778
27 2S -0.00091 -0.00091 -0.00690 0.00690 -0.00690
28 3PX -0.00014 -0.00014 -0.00024 0.00024 0.00015
29 3PY 0.00014 0.00014 0.00024 0.00015 0.00024
30 3PZ -0.00014 -0.00014 0.00015 0.00024 -0.00024
31 5 H 1S -0.00262 -0.00262 -0.00778 -0.00778 0.00778
32 2S -0.00091 -0.00091 -0.00690 -0.00690 0.00690
33 3PX 0.00014 0.00014 0.00024 0.00024 0.00015
34 3PY -0.00014 -0.00014 -0.00024 0.00015 0.00024
35 3PZ -0.00014 -0.00014 0.00015 -0.00024 0.00024
16 17 18 19 20
16 2 H 1S 0.21174
17 2S 0.16674 0.14103
18 3PX -0.00455 -0.00287 0.00025
19 3PY -0.00455 -0.00287 0.00010 0.00025
20 3PZ -0.00455 -0.00287 0.00010 0.00010 0.00025
21 3 H 1S -0.01991 -0.03888 -0.00320 -0.00320 0.00258
22 2S -0.03888 -0.04149 -0.00167 -0.00167 0.00345
23 3PX 0.00320 0.00167 -0.00009 -0.00024 -0.00006
24 3PY 0.00320 0.00167 -0.00024 -0.00009 -0.00006
25 3PZ 0.00258 0.00345 0.00006 0.00006 0.00003
26 4 H 1S -0.01991 -0.03888 -0.00320 0.00258 -0.00320
27 2S -0.03888 -0.04149 -0.00167 0.00345 -0.00167
28 3PX 0.00320 0.00167 -0.00009 -0.00006 -0.00024
29 3PY 0.00258 0.00345 0.00006 0.00003 0.00006
30 3PZ 0.00320 0.00167 -0.00024 -0.00006 -0.00009
31 5 H 1S -0.01991 -0.03888 0.00258 -0.00320 -0.00320
32 2S -0.03888 -0.04149 0.00345 -0.00167 -0.00167
33 3PX 0.00258 0.00345 0.00003 0.00006 0.00006
34 3PY 0.00320 0.00167 -0.00006 -0.00009 -0.00024
35 3PZ 0.00320 0.00167 -0.00006 -0.00024 -0.00009
21 22 23 24 25
21 3 H 1S 0.21174
22 2S 0.16674 0.14103
23 3PX 0.00455 0.00287 0.00025
24 3PY 0.00455 0.00287 0.00010 0.00025
25 3PZ -0.00455 -0.00287 -0.00010 -0.00010 0.00025
26 4 H 1S -0.01991 -0.03888 -0.00258 0.00320 -0.00320
27 2S -0.03888 -0.04149 -0.00345 0.00167 -0.00167
28 3PX -0.00258 -0.00345 0.00003 0.00006 -0.00006
29 3PY -0.00320 -0.00167 -0.00006 -0.00009 0.00024
30 3PZ 0.00320 0.00167 0.00006 0.00024 -0.00009
31 5 H 1S -0.01991 -0.03888 0.00320 -0.00258 -0.00320
32 2S -0.03888 -0.04149 0.00167 -0.00345 -0.00167
33 3PX -0.00320 -0.00167 -0.00009 -0.00006 0.00024
34 3PY -0.00258 -0.00345 0.00006 0.00003 -0.00006
35 3PZ 0.00320 0.00167 0.00024 0.00006 -0.00009
26 27 28 29 30
26 4 H 1S 0.21174
27 2S 0.16674 0.14103
28 3PX 0.00455 0.00287 0.00025
29 3PY -0.00455 -0.00287 -0.00010 0.00025
30 3PZ 0.00455 0.00287 0.00010 -0.00010 0.00025
31 5 H 1S -0.01991 -0.03888 0.00320 -0.00320 -0.00258
32 2S -0.03888 -0.04149 0.00167 -0.00167 -0.00345
33 3PX -0.00320 -0.00167 -0.00009 0.00024 -0.00006
34 3PY 0.00320 0.00167 0.00024 -0.00009 0.00006
35 3PZ -0.00258 -0.00345 0.00006 -0.00006 0.00003
31 32 33 34 35
31 5 H 1S 0.21174
32 2S 0.16674 0.14103
33 3PX -0.00455 -0.00287 0.00025
34 3PY 0.00455 0.00287 -0.00010 0.00025
35 3PZ 0.00455 0.00287 -0.00010 0.00010 0.00025
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05103
2 2S -0.01224 0.30402
3 2PX 0.00000 0.00000 0.39208
4 2PY 0.00000 0.00000 0.00000 0.39208
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39208
6 3S -0.03063 0.21512 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.10102 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.10102 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10102
10 4XX -0.00113 -0.00588 0.00000 0.00000 0.00000
11 4YY -0.00113 -0.00588 0.00000 0.00000 0.00000
12 4ZZ -0.00113 -0.00588 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 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202
17 2S -0.00120 0.01683 0.02052 0.02052 0.02052
18 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079
19 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079
20 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006
21 3 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202
22 2S -0.00120 0.01683 0.02052 0.02052 0.02052
23 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079
24 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079
25 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006
26 4 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202
27 2S -0.00120 0.01683 0.02052 0.02052 0.02052
28 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079
29 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079
30 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006
31 5 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202
32 2S -0.00120 0.01683 0.02052 0.02052 0.02052
33 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079
34 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079
35 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006
6 7 8 9 10
6 3S 0.23747
7 3PX 0.00000 0.08018
8 3PY 0.00000 0.00000 0.08018
9 3PZ 0.00000 0.00000 0.00000 0.08018
10 4XX -0.00397 0.00000 0.00000 0.00000 0.00035
11 4YY -0.00397 0.00000 0.00000 0.00000 0.00012
12 4ZZ -0.00397 0.00000 0.00000 0.00000 0.00012
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 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060
17 2S 0.02197 0.02036 0.02036 0.02036 -0.00034
18 3PX 0.00052 0.00016 0.00018 0.00018 0.00000
19 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003
20 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003
21 3 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060
22 2S 0.02197 0.02036 0.02036 0.02036 -0.00034
23 3PX 0.00052 0.00016 0.00018 0.00018 0.00000
24 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003
25 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003
26 4 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060
27 2S 0.02197 0.02036 0.02036 0.02036 -0.00034
28 3PX 0.00052 0.00016 0.00018 0.00018 0.00000
29 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003
30 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003
31 5 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060
32 2S 0.02197 0.02036 0.02036 0.02036 -0.00034
33 3PX 0.00052 0.00016 0.00018 0.00018 0.00000
34 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003
35 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003
11 12 13 14 15
11 4YY 0.00035
12 4ZZ 0.00012 0.00035
13 4XY 0.00000 0.00000 0.00104
14 4XZ 0.00000 0.00000 0.00000 0.00104
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104
16 2 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152
17 2S -0.00034 -0.00034 0.00032 0.00032 0.00032
18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003
19 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001
20 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001
21 3 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152
22 2S -0.00034 -0.00034 0.00032 0.00032 0.00032
23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003
24 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001
25 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001
26 4 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152
27 2S -0.00034 -0.00034 0.00032 0.00032 0.00032
28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003
29 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001
30 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001
31 5 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152
32 2S -0.00034 -0.00034 0.00032 0.00032 0.00032
33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003
34 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001
35 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001
16 17 18 19 20
16 2 H 1S 0.21174
17 2S 0.10976 0.14103
18 3PX 0.00000 0.00000 0.00025
19 3PY 0.00000 0.00000 0.00000 0.00025
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025
21 3 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000
22 2S -0.00577 -0.01660 0.00012 0.00012 0.00000
23 3PX 0.00005 0.00012 0.00000 0.00000 0.00000
24 3PY 0.00005 0.00012 0.00000 0.00000 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005
27 2S -0.00577 -0.01660 0.00012 0.00000 0.00012
28 3PX 0.00005 0.00012 0.00000 0.00000 0.00000
29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000
31 5 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005
32 2S -0.00577 -0.01660 0.00000 0.00012 0.00012
33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000
35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.21174
22 2S 0.10976 0.14103
23 3PX 0.00000 0.00000 0.00025
24 3PY 0.00000 0.00000 0.00000 0.00025
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025
26 4 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005
27 2S -0.00577 -0.01660 0.00000 0.00012 0.00012
28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 3PY 0.00005 0.00012 0.00000 0.00000 0.00000
30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000
31 5 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005
32 2S -0.00577 -0.01660 0.00012 0.00000 0.00012
33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000
26 27 28 29 30
26 4 H 1S 0.21174
27 2S 0.10976 0.14103
28 3PX 0.00000 0.00000 0.00025
29 3PY 0.00000 0.00000 0.00000 0.00025
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025
31 5 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000
32 2S -0.00577 -0.01660 0.00012 0.00012 0.00000
33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000
34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000
35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 5 H 1S 0.21174
32 2S 0.10976 0.14103
33 3PX 0.00000 0.00000 0.00025
34 3PY 0.00000 0.00000 0.00000 0.00025
35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025
Gross orbital populations:
1
1 1 C 1S 1.99175
2 2S 0.68458
3 2PX 0.70937
4 2PY 0.70937
5 2PZ 0.70937
6 3S 0.64705
7 3PX 0.34569
8 3PY 0.34569
9 3PZ 0.34569
10 4XX -0.01441
11 4YY -0.01441
12 4ZZ -0.01441
13 4XY 0.00837
14 4XZ 0.00837
15 4YZ 0.00837
16 2 H 1S 0.52592
17 2S 0.34454
18 3PX 0.00398
19 3PY 0.00398
20 3PZ 0.00398
21 3 H 1S 0.52592
22 2S 0.34454
23 3PX 0.00398
24 3PY 0.00398
25 3PZ 0.00398
26 4 H 1S 0.52592
27 2S 0.34454
28 3PX 0.00398
29 3PY 0.00398
30 3PZ 0.00398
31 5 H 1S 0.52592
32 2S 0.34454
33 3PX 0.00398
34 3PY 0.00398
35 3PZ 0.00398
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.898940 0.392875 0.392875 0.392875 0.392875
2 H 0.392875 0.573031 -0.027839 -0.027839 -0.027839
3 H 0.392875 -0.027839 0.573031 -0.027839 -0.027839
4 H 0.392875 -0.027839 -0.027839 0.573031 -0.027839
5 H 0.392875 -0.027839 -0.027839 -0.027839 0.573031
Mulliken charges:
1
1 C -0.470439
2 H 0.117610
3 H 0.117610
4 H 0.117610
5 H 0.117610
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
Electronic spatial extent (au): <R**2>= 35.4245
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.2459 YY= -8.2459 ZZ= -8.2459
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.6580
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.8475 YYYY= -15.8475 ZZZZ= -15.8475 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.8278 XXZZ= -4.8278 YYZZ= -4.8278
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.341113054677D+01 E-N=-1.198811598255D+02 KE= 4.007846181838D+01
Symmetry A KE= 3.431218194957D+01
Symmetry B1 KE= 1.922093289604D+00
Symmetry B2 KE= 1.922093289604D+00
Symmetry B3 KE= 1.922093289604D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -10.167073 15.881317
2 (A1)--O -0.690407 1.274774
3 (T2)--O -0.388309 0.961047
4 (T2)--O -0.388309 0.961047
5 (T2)--O -0.388309 0.961047
6 (A1)--V 0.118238 0.970927
7 (T2)--V 0.176770 0.844411
8 (T2)--V 0.176770 0.844411
9 (T2)--V 0.176770 0.844411
10 (T2)--V 0.529149 1.563980
11 (T2)--V 0.529149 1.563980
12 (T2)--V 0.529149 1.563980
13 (T2)--V 0.874374 2.434451
14 (T2)--V 0.874374 2.434451
15 (T2)--V 0.874374 2.434451
16 (A1)--V 0.922379 2.687384
17 (A1)--V 1.100305 1.880050
18 (E)--V 1.363421 2.345920
19 (E)--V 1.363421 2.345920
20 (T1)--V 2.048147 2.834402
21 (T1)--V 2.048147 2.834402
22 (T1)--V 2.048147 2.834402
23 (T2)--V 2.051739 3.140585
24 (T2)--V 2.051739 3.140585
25 (T2)--V 2.051739 3.140585
26 (T2)--V 2.629859 3.516388
27 (T2)--V 2.629859 3.516388
28 (T2)--V 2.629859 3.516388
29 (E)--V 2.911270 3.895716
30 (E)--V 2.911270 3.895716
31 (A1)--V 3.115303 4.750288
32 (T2)--V 3.420390 5.072222
33 (T2)--V 3.420390 5.072222
34 (T2)--V 3.420390 5.072222
35 (A1)--V 4.422538 9.864809
Total kinetic energy from orbitals= 4.007846181838D+01
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: ch4 optimisation
Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99962 -10.04523
2 C 1 S Val( 2S) 1.17975 -0.27517
3 C 1 S Ryd( 3S) 0.00000 1.11103
4 C 1 S Ryd( 4S) 0.00000 4.30431
5 C 1 px Val( 2p) 1.24958 -0.07586
6 C 1 px Ryd( 3p) 0.00000 0.56253
7 C 1 py Val( 2p) 1.24958 -0.07586
8 C 1 py Ryd( 3p) 0.00000 0.56253
9 C 1 pz Val( 2p) 1.24958 -0.07586
10 C 1 pz Ryd( 3p) 0.00000 0.56253
11 C 1 dxy Ryd( 3d) 0.00079 2.54551
12 C 1 dxz Ryd( 3d) 0.00079 2.54551
13 C 1 dyz Ryd( 3d) 0.00079 2.54551
14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00282
15 C 1 dz2 Ryd( 3d) 0.00000 2.00282
16 H 2 S Val( 1S) 0.76654 0.09049 17 H 2 S Ryd( 2S) 0.00035 0.63997 18 H 2 px Ryd( 2p) 0.00016 2.52317 19 H 2 py Ryd( 2p) 0.00016 2.52317 20 H 2 pz Ryd( 2p) 0.00016 2.52317
21 H 3 S Val( 1S) 0.76654 0.09049 22 H 3 S Ryd( 2S) 0.00035 0.63997 23 H 3 px Ryd( 2p) 0.00016 2.52317 24 H 3 py Ryd( 2p) 0.00016 2.52317 25 H 3 pz Ryd( 2p) 0.00016 2.52317
26 H 4 S Val( 1S) 0.76654 0.09049 27 H 4 S Ryd( 2S) 0.00035 0.63997 28 H 4 px Ryd( 2p) 0.00016 2.52317 29 H 4 py Ryd( 2p) 0.00016 2.52317 30 H 4 pz Ryd( 2p) 0.00016 2.52317
31 H 5 S Val( 1S) 0.76654 0.09049 32 H 5 S Ryd( 2S) 0.00035 0.63997 33 H 5 px Ryd( 2p) 0.00016 2.52317 34 H 5 py Ryd( 2p) 0.00016 2.52317 35 H 5 pz Ryd( 2p) 0.00016 2.52317
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 -0.93048 1.99962 4.92850 0.00237 6.93048
H 2 0.23262 0.00000 0.76654 0.00084 0.76738
H 3 0.23262 0.00000 0.76654 0.00084 0.76738
H 4 0.23262 0.00000 0.76654 0.00084 0.76738
H 5 0.23262 0.00000 0.76654 0.00084 0.76738
=======================================================================
* Total * 0.00000 1.99962 7.99466 0.00572 10.00000
Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 7.99466 ( 99.9333% of 8) Natural Minimal Basis 9.99428 ( 99.9428% of 10) Natural Rydberg Basis 0.00572 ( 0.0572% of 10) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 1.18)2p( 3.75)
H 2 1S( 0.77)
H 3 1S( 0.77)
H 4 1S( 0.77)
H 5 1S( 0.77)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 9.99602 0.00398 1 4 0 0 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99640 ( 99.955% of 8) ================== ============================ Total Lewis 9.99602 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00195 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00398 ( 0.040% of 10) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99910) BD ( 1) C 1 - H 2
( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 0.4998
0.0000 0.4998 0.0000 0.4998 0.0000
0.0126 0.0126 0.0126 0.0000 0.0000
( 38.35%) 0.6192* H 2 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0007 -0.0120 -0.0120 -0.0120
2. (1.99910) BD ( 1) C 1 - H 3
( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 -0.4998
0.0000 -0.4998 0.0000 0.4998 0.0000
0.0126 -0.0126 -0.0126 0.0000 0.0000
( 38.35%) 0.6192* H 3 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0007 0.0120 0.0120 -0.0120
3. (1.99910) BD ( 1) C 1 - H 4
( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 -0.4998
0.0000 0.4998 0.0000 -0.4998 0.0000
-0.0126 0.0126 -0.0126 0.0000 0.0000
( 38.35%) 0.6192* H 4 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0007 0.0120 -0.0120 0.0120
4. (1.99910) BD ( 1) C 1 - H 5
( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 0.4998
0.0000 -0.4998 0.0000 -0.4998 0.0000
-0.0126 -0.0126 0.0126 0.0000 0.0000
( 38.35%) 0.6192* H 5 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0007 -0.0120 0.0120 0.0120
5. (1.99962) CR ( 1) C 1 s(100.00%)
1.0000 -0.0002 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
6. (0.00000) RY*( 1) C 1 s(100.00%)
7. (0.00000) RY*( 2) C 1 s(100.00%)
8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)
9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)
10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)
11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
16. (0.00035) RY*( 1) H 2 s( 99.48%)p 0.01( 0.52%)
-0.0008 0.9974 -0.0415 -0.0415 -0.0415
17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%)
18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%)
19. (0.00000) RY*( 4) H 2 s( 0.56%)p99.99( 99.44%)
20. (0.00035) RY*( 1) H 3 s( 99.48%)p 0.01( 0.52%)
-0.0008 0.9974 0.0415 0.0415 -0.0415
21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%)
22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%)
23. (0.00000) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%)
24. (0.00035) RY*( 1) H 4 s( 99.48%)p 0.01( 0.52%)
-0.0008 0.9974 0.0415 -0.0415 0.0415
25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%)
26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%)
27. (0.00000) RY*( 4) H 4 s( 0.56%)p99.99( 99.44%)
28. (0.00035) RY*( 1) H 5 s( 99.48%)p 0.01( 0.52%)
-0.0008 0.9974 -0.0415 0.0415 0.0415
29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%)
30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%)
31. (0.00000) RY*( 4) H 5 s( 0.56%)p99.99( 99.44%)
32. (0.00049) BD*( 1) C 1 - H 2
( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 -0.4998
0.0000 -0.4998 0.0000 -0.4998 0.0000
-0.0126 -0.0126 -0.0126 0.0000 0.0000
( 61.65%) -0.7852* H 2 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0007 0.0120 0.0120 0.0120
33. (0.00049) BD*( 1) C 1 - H 3
( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 0.4998
0.0000 0.4998 0.0000 -0.4998 0.0000
-0.0126 0.0126 0.0126 0.0000 0.0000
( 61.65%) -0.7852* H 3 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0007 -0.0120 -0.0120 0.0120
34. (0.00049) BD*( 1) C 1 - H 4
( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 0.4998
0.0000 -0.4998 0.0000 0.4998 0.0000
0.0126 -0.0126 0.0126 0.0000 0.0000
( 61.65%) -0.7852* H 4 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0007 -0.0120 0.0120 -0.0120
35. (0.00049) BD*( 1) C 1 - H 5
( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 -0.4998
0.0000 0.4998 0.0000 0.4998 0.0000
0.0126 0.0126 -0.0126 0.0000 0.0000
( 61.65%) -0.7852* H 5 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0007 0.0120 -0.0120 -0.0120
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
None exceeding thresholds
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1
None above threshold
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (CH4)
1. BD ( 1) C 1 - H 2 1.99910 -0.49319
2. BD ( 1) C 1 - H 3 1.99910 -0.49319
3. BD ( 1) C 1 - H 4 1.99910 -0.49319
4. BD ( 1) C 1 - H 5 1.99910 -0.49319
5. CR ( 1) C 1 1.99962 -10.04494
6. RY*( 1) C 1 0.00000 1.11103
7. RY*( 2) C 1 0.00000 4.30431
8. RY*( 3) C 1 0.00000 0.56253
9. RY*( 4) C 1 0.00000 0.56253
10. RY*( 5) C 1 0.00000 0.56253
11. RY*( 6) C 1 0.00000 2.53961
12. RY*( 7) C 1 0.00000 2.53961
13. RY*( 8) C 1 0.00000 2.53961
14. RY*( 9) C 1 0.00000 2.00282
15. RY*( 10) C 1 0.00000 2.00282
16. RY*( 1) H 2 0.00035 0.66841
17. RY*( 2) H 2 0.00008 2.27548
18. RY*( 3) H 2 0.00008 2.27548
19. RY*( 4) H 2 0.00000 2.98634
20. RY*( 1) H 3 0.00035 0.66841
21. RY*( 2) H 3 0.00008 2.27548
22. RY*( 3) H 3 0.00008 2.27548
23. RY*( 4) H 3 0.00000 2.98634
24. RY*( 1) H 4 0.00035 0.66841
25. RY*( 2) H 4 0.00008 2.27548
26. RY*( 3) H 4 0.00008 2.27548
27. RY*( 4) H 4 0.00000 2.98634
28. RY*( 1) H 5 0.00035 0.66841
29. RY*( 2) H 5 0.00008 2.27548
30. RY*( 3) H 5 0.00008 2.27548
31. RY*( 4) H 5 0.00000 2.98634
32. BD*( 1) C 1 - H 2 0.00049 0.46613
33. BD*( 1) C 1 - H 3 0.00049 0.46613
34. BD*( 1) C 1 - H 4 0.00049 0.46613
35. BD*( 1) C 1 - H 5 0.00049 0.46613
-------------------------------
Total Lewis 9.99602 ( 99.9602%)
Valence non-Lewis 0.00195 ( 0.0195%)
Rydberg non-Lewis 0.00203 ( 0.0203%)
-------------------------------
Total unit 1 10.00000 (100.0000%)
Charge unit 1 0.00000
1|1| IMPERIAL COLLEGE-SKCH-232A-029|FOpt|RB3LYP|6-31G(d,p)|C1H4|SJL121
8|14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra
l=grid=ultrafine pop=(full,nbo)||ch4 optimisation||0,1|C,0.,0.00000000
1,0.000000001|H,-0.000000006,-0.0000000007,1.0919716414|H,0.,-1.029520
7342,-0.3639905474|H,-0.8915911079,0.5147603711,-0.3639905499|H,0.8915
911138,0.5147603677,-0.3639905402||Version=EM64W-G09RevD.01|State=1-A1
|HF=-40.524014|RMSD=1.375e-009|RMSF=3.263e-005|Dipole=0.,0.,0.|Quadrup
ole=0.,0.,0.,0.,0.,0.|PG=TD [O(C1),4C3(H1)]||@
The chemist is a guest at the physicist's table and
frequently dines well.
-- Richard Bersohn
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Mar 14 16:42:54 2019.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;
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=3,18=1,28=1,40=1/1,7;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file: "H:\justin\1styearlab\sjl1218_ch4_opt_pop.chk"
----------------
ch4 optimisation
----------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
C,0,0.,0.000000001,0.000000001
H,0,-0.000000006,-0.0000000007,1.0919716414
H,0,0.,-1.0295207342,-0.3639905474
H,0,-0.8915911079,0.5147603711,-0.3639905499
H,0,0.8915911138,0.5147603677,-0.3639905402
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.092 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.092 calculate D2E/DX2 analytically !
! R3 R(1,4) 1.092 calculate D2E/DX2 analytically !
! R4 R(1,5) 1.092 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically !
! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically !
! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically !
! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically !
! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically !
! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically !
! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically !
! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically !
! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically !
! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
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
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.091972
3 1 0 0.000000 -1.029521 -0.363991
4 1 0 -0.891591 0.514760 -0.363991
5 1 0 0.891591 0.514760 -0.363991
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.091972 0.000000
3 H 1.091972 1.783182 0.000000
4 H 1.091972 1.783182 1.783182 0.000000
5 H 1.091972 1.783182 1.783182 1.783182 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.630450 0.630450 0.630450
3 1 0 -0.630450 -0.630450 0.630450
4 1 0 -0.630450 0.630450 -0.630450
5 1 0 0.630450 -0.630450 -0.630450
---------------------------------------------------------------------
Rotational constants (GHZ): 157.7032348 157.7032348 157.7032348
Standard basis: 6-31G(d,p) (6D, 7F)
There are 11 symmetry adapted cartesian basis functions of A symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B3 symmetry.
There are 11 symmetry adapted basis functions of A symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
There are 8 symmetry adapted basis functions of B3 symmetry.
35 basis functions, 56 primitive gaussians, 35 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.4111305468 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 35 RedAO= T EigKep= 2.33D-02 NBF= 11 8 8 8
NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8
Initial guess from the checkpoint file: "H:\justin\1styearlab\sjl1218_ch4_opt_pop.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2)
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1)
Keep R1 ints in memory in symmetry-blocked form, NReq=1086809.
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.
SCF Done: E(RB3LYP) = -40.5240140363 A.U. after 1 cycles
NFock= 1 Conv=0.17D-09 -V/T= 2.0111
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 35
NBasis= 35 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 35 NOA= 5 NOB= 5 NVA= 30 NVB= 30
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 6 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=11111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=1062807.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9.
9 vectors produced by pass 0 Test12= 1.67D-15 1.11D-08 XBig12= 6.24D+00 1.44D+00.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 1.67D-15 1.11D-08 XBig12= 9.94D-02 1.30D-01.
9 vectors produced by pass 2 Test12= 1.67D-15 1.11D-08 XBig12= 4.16D-04 9.12D-03.
9 vectors produced by pass 3 Test12= 1.67D-15 1.11D-08 XBig12= 4.29D-07 2.16D-04.
9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.87D-10 5.10D-06.
4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 5.88D-14 9.34D-08.
InvSVY: IOpt=1 It= 1 EMax= 4.44D-16
Solved reduced A of dimension 49 with 9 vectors.
Isotropic polarizability for W= 0.000000 12.68 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2)
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831
Alpha virt. eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915
Alpha virt. eigenvalues -- 0.52915 0.52915 0.87437 0.87437 0.87437
Alpha virt. eigenvalues -- 0.92238 1.10031 1.36342 1.36342 2.04815
Alpha virt. eigenvalues -- 2.04815 2.04815 2.05174 2.05174 2.05174
Alpha virt. eigenvalues -- 2.62986 2.62986 2.62986 2.91127 2.91127
Alpha virt. eigenvalues -- 3.11530 3.42039 3.42039 3.42039 4.42254
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831
1 1 C 1S 0.99284 -0.19944 0.00000 0.00000 0.00000
2 2S 0.04955 0.38672 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.44276 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.44276
5 2PZ 0.00000 0.00000 0.00000 0.44276 0.00000
6 3S -0.01454 0.34427 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.20022 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.20022
9 3PZ 0.00000 0.00000 0.00000 0.20022 0.00000
10 4XX -0.00912 -0.00953 0.00000 0.00000 0.00000
11 4YY -0.00912 -0.00953 0.00000 0.00000 0.00000
12 4ZZ -0.00912 -0.00953 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.02285 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02285
15 4YZ 0.00000 0.00000 0.02285 0.00000 0.00000
16 2 H 1S -0.00022 0.13785 0.17016 0.17016 0.17016
17 2S 0.00255 0.04545 0.15104 0.15104 0.15104
18 3PX 0.00010 -0.00758 0.00325 -0.00523 -0.00523
19 3PY 0.00010 -0.00758 -0.00523 -0.00523 0.00325
20 3PZ 0.00010 -0.00758 -0.00523 0.00325 -0.00523
21 3 H 1S -0.00022 0.13785 -0.17016 0.17016 -0.17016
22 2S 0.00255 0.04545 -0.15104 0.15104 -0.15104
23 3PX -0.00010 0.00758 0.00325 0.00523 -0.00523
24 3PY -0.00010 0.00758 -0.00523 0.00523 0.00325
25 3PZ 0.00010 -0.00758 0.00523 0.00325 0.00523
26 4 H 1S -0.00022 0.13785 -0.17016 -0.17016 0.17016
27 2S 0.00255 0.04545 -0.15104 -0.15104 0.15104
28 3PX -0.00010 0.00758 0.00325 -0.00523 0.00523
29 3PY 0.00010 -0.00758 0.00523 0.00523 0.00325
30 3PZ -0.00010 0.00758 -0.00523 0.00325 0.00523
31 5 H 1S -0.00022 0.13785 0.17016 -0.17016 -0.17016
32 2S 0.00255 0.04545 0.15104 -0.15104 -0.15104
33 3PX 0.00010 -0.00758 0.00325 0.00523 0.00523
34 3PY -0.00010 0.00758 0.00523 -0.00523 0.00325
35 3PZ -0.00010 0.00758 0.00523 0.00325 -0.00523
6 7 8 9 10
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52915
1 1 C 1S -0.16322 0.00000 0.00000 0.00000 0.00000
2 2S 0.19765 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.38122 0.00000
4 2PY 0.00000 0.00000 0.38122 0.00000 0.00000
5 2PZ 0.00000 0.38122 0.00000 0.00000 -0.74586
6 3S 2.60834 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 1.34476 0.00000
8 3PY 0.00000 0.00000 1.34476 0.00000 0.00000
9 3PZ 0.00000 1.34476 0.00000 0.00000 1.45073
10 4XX -0.01697 0.00000 0.00000 0.00000 0.00000
11 4YY -0.01697 0.00000 0.00000 0.00000 0.00000
12 4ZZ -0.01697 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 -0.02014 0.00000 0.00000 -0.07582
14 4XZ 0.00000 0.00000 -0.02014 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.02014 0.00000
16 2 H 1S -0.01780 -0.07280 -0.07280 -0.07280 -0.28550
17 2S -0.99072 -1.07455 -1.07455 -1.07455 -0.14317
18 3PX -0.00300 -0.00505 -0.00505 0.00648 0.00765
19 3PY -0.00300 -0.00505 0.00648 -0.00505 0.00765
20 3PZ -0.00300 0.00648 -0.00505 -0.00505 0.02776
21 3 H 1S -0.01780 -0.07280 0.07280 0.07280 -0.28550
22 2S -0.99072 -1.07455 1.07455 1.07455 -0.14317
23 3PX 0.00300 0.00505 -0.00505 0.00648 -0.00765
24 3PY 0.00300 0.00505 0.00648 -0.00505 -0.00765
25 3PZ -0.00300 0.00648 0.00505 0.00505 0.02776
26 4 H 1S -0.01780 0.07280 -0.07280 0.07280 0.28550
27 2S -0.99072 1.07455 -1.07455 1.07455 0.14317
28 3PX 0.00300 -0.00505 0.00505 0.00648 0.00765
29 3PY -0.00300 0.00505 0.00648 0.00505 -0.00765
30 3PZ 0.00300 0.00648 0.00505 -0.00505 0.02776
31 5 H 1S -0.01780 0.07280 0.07280 -0.07280 0.28550
32 2S -0.99072 1.07455 1.07455 -1.07455 0.14317
33 3PX -0.00300 0.00505 0.00505 0.00648 -0.00765
34 3PY 0.00300 -0.00505 0.00648 0.00505 0.00765
35 3PZ 0.00300 0.00648 -0.00505 0.00505 0.02776
11 12 13 14 15
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.52915 0.52915 0.87437 0.87437 0.87437
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX -0.74586 0.00000 0.00000 0.00000 -0.76718
4 2PY 0.00000 -0.74586 0.00000 -0.76718 0.00000
5 2PZ 0.00000 0.00000 -0.76718 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 1.45073 0.00000 0.00000 0.00000 1.31255
8 3PY 0.00000 1.45073 0.00000 1.31255 0.00000
9 3PZ 0.00000 0.00000 1.31255 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.24692 0.00000 0.00000
14 4XZ 0.00000 -0.07582 0.00000 0.24692 0.00000
15 4YZ -0.07582 0.00000 0.00000 0.00000 0.24692
16 2 H 1S -0.28550 -0.28550 0.49012 0.49012 0.49012
17 2S -0.14317 -0.14317 -1.04290 -1.04290 -1.04290
18 3PX 0.02776 0.00765 0.05277 0.05277 0.00184
19 3PY 0.00765 0.02776 0.05277 0.00184 0.05277
20 3PZ 0.00765 0.00765 0.00184 0.05277 0.05277
21 3 H 1S 0.28550 0.28550 0.49012 -0.49012 -0.49012
22 2S 0.14317 0.14317 -1.04290 1.04290 1.04290
23 3PX 0.02776 0.00765 -0.05277 0.05277 0.00184
24 3PY 0.00765 0.02776 -0.05277 0.00184 0.05277
25 3PZ -0.00765 -0.00765 0.00184 -0.05277 -0.05277
26 4 H 1S 0.28550 -0.28550 -0.49012 0.49012 -0.49012
27 2S 0.14317 -0.14317 1.04290 -1.04290 1.04290
28 3PX 0.02776 -0.00765 0.05277 -0.05277 0.00184
29 3PY -0.00765 0.02776 -0.05277 0.00184 -0.05277
30 3PZ 0.00765 -0.00765 0.00184 -0.05277 0.05277
31 5 H 1S -0.28550 0.28550 -0.49012 -0.49012 0.49012
32 2S -0.14317 0.14317 1.04290 1.04290 -1.04290
33 3PX 0.02776 -0.00765 -0.05277 -0.05277 0.00184
34 3PY -0.00765 0.02776 0.05277 0.00184 -0.05277
35 3PZ -0.00765 0.00765 0.00184 0.05277 -0.05277
16 17 18 19 20
(A1)--V (A1)--V (E)--V (E)--V (T1)--V
Eigenvalues -- 0.92238 1.10031 1.36342 1.36342 2.04815
1 1 C 1S 0.09703 -0.10306 0.00000 0.00000 0.00000
2 2S -0.86807 -2.03100 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 1.36384 5.43578 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.03222 -0.10463 0.64818 -0.16250 0.00000
11 4YY 0.03222 -0.10463 -0.46482 -0.48009 0.00000
12 4ZZ 0.03222 -0.10463 -0.18336 0.64260 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 H 1S 0.60946 -0.31711 0.00000 0.00000 0.00000
17 2S -0.60273 -1.02376 0.00000 0.00000 0.00000
18 3PX 0.04668 0.00741 0.19471 -0.04882 0.35606
19 3PY 0.04668 0.00741 -0.13963 -0.14422 -0.35606
20 3PZ 0.04668 0.00741 -0.05508 0.19303 0.00000
21 3 H 1S 0.60946 -0.31711 0.00000 0.00000 0.00000
22 2S -0.60273 -1.02376 0.00000 0.00000 0.00000
23 3PX -0.04668 -0.00741 -0.19471 0.04882 -0.35606
24 3PY -0.04668 -0.00741 0.13963 0.14422 0.35606
25 3PZ 0.04668 0.00741 -0.05508 0.19303 0.00000
26 4 H 1S 0.60946 -0.31711 0.00000 0.00000 0.00000
27 2S -0.60273 -1.02376 0.00000 0.00000 0.00000
28 3PX -0.04668 -0.00741 -0.19471 0.04882 0.35606
29 3PY 0.04668 0.00741 -0.13963 -0.14422 0.35606
30 3PZ -0.04668 -0.00741 0.05508 -0.19303 0.00000
31 5 H 1S 0.60946 -0.31711 0.00000 0.00000 0.00000
32 2S -0.60273 -1.02376 0.00000 0.00000 0.00000
33 3PX 0.04668 0.00741 0.19471 -0.04882 -0.35606
34 3PY -0.04668 -0.00741 0.13963 0.14422 -0.35606
35 3PZ -0.04668 -0.00741 0.05508 -0.19303 0.00000
21 22 23 24 25
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 2.04815 2.04815 2.05174 2.05174 2.05174
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 -0.11019 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 -0.11019
5 2PZ 0.00000 0.00000 0.00000 -0.11019 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.57852 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 0.57852
9 3PZ 0.00000 0.00000 0.00000 0.57852 0.00000
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.68171 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.68171
15 4YZ 0.00000 0.00000 0.68171 0.00000 0.00000
16 2 H 1S 0.00000 0.00000 -0.35435 -0.35435 -0.35435
17 2S 0.00000 0.00000 0.03942 0.03942 0.03942
18 3PX 0.35606 0.00000 -0.28392 -0.03744 -0.03744
19 3PY 0.00000 0.35606 -0.03744 -0.03744 -0.28392
20 3PZ -0.35606 -0.35606 -0.03744 -0.28392 -0.03744
21 3 H 1S 0.00000 0.00000 0.35435 -0.35435 0.35435
22 2S 0.00000 0.00000 -0.03942 0.03942 -0.03942
23 3PX 0.35606 0.00000 -0.28392 0.03744 -0.03744
24 3PY 0.00000 0.35606 -0.03744 0.03744 -0.28392
25 3PZ 0.35606 0.35606 0.03744 -0.28392 0.03744
26 4 H 1S 0.00000 0.00000 0.35435 0.35435 -0.35435
27 2S 0.00000 0.00000 -0.03942 -0.03942 0.03942
28 3PX -0.35606 0.00000 -0.28392 -0.03744 0.03744
29 3PY 0.00000 -0.35606 0.03744 0.03744 -0.28392
30 3PZ 0.35606 -0.35606 -0.03744 -0.28392 0.03744
31 5 H 1S 0.00000 0.00000 -0.35435 0.35435 0.35435
32 2S 0.00000 0.00000 0.03942 -0.03942 -0.03942
33 3PX -0.35606 0.00000 -0.28392 0.03744 0.03744
34 3PY 0.00000 -0.35606 0.03744 -0.03744 -0.28392
35 3PZ -0.35606 0.35606 0.03744 -0.28392 -0.03744
26 27 28 29 30
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
Eigenvalues -- 2.62986 2.62986 2.62986 2.91127 2.91127
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.16383 0.00000 0.00000 0.00000
4 2PY 0.16383 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.16383 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.66076 0.00000 0.00000 0.00000
8 3PY 0.66076 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.66076 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 -0.18939 0.89346
11 4YY 0.00000 0.00000 0.00000 0.86846 -0.28271
12 4ZZ 0.00000 0.00000 0.00000 -0.67906 -0.61075
13 4XY 0.00000 0.00000 -0.47538 0.00000 0.00000
14 4XZ -0.47538 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 -0.47538 0.00000 0.00000 0.00000
16 2 H 1S 0.03223 0.03223 0.03223 0.00000 0.00000
17 2S -0.30857 -0.30857 -0.30857 0.00000 0.00000
18 3PX 0.27657 -0.37358 0.27657 0.08575 -0.40454
19 3PY -0.37358 0.27657 0.27657 -0.39321 0.12800
20 3PZ 0.27657 0.27657 -0.37358 0.30746 0.27653
21 3 H 1S -0.03223 -0.03223 0.03223 0.00000 0.00000
22 2S 0.30857 0.30857 -0.30857 0.00000 0.00000
23 3PX 0.27657 -0.37358 -0.27657 -0.08575 0.40454
24 3PY -0.37358 0.27657 -0.27657 0.39321 -0.12800
25 3PZ -0.27657 -0.27657 -0.37358 0.30746 0.27653
26 4 H 1S 0.03223 -0.03223 -0.03223 0.00000 0.00000
27 2S -0.30857 0.30857 0.30857 0.00000 0.00000
28 3PX -0.27657 -0.37358 0.27657 -0.08575 0.40454
29 3PY -0.37358 -0.27657 -0.27657 -0.39321 0.12800
30 3PZ -0.27657 0.27657 -0.37358 -0.30746 -0.27653
31 5 H 1S -0.03223 0.03223 -0.03223 0.00000 0.00000
32 2S 0.30857 -0.30857 0.30857 0.00000 0.00000
33 3PX -0.27657 -0.37358 -0.27657 0.08575 -0.40454
34 3PY -0.37358 -0.27657 0.27657 0.39321 -0.12800
35 3PZ 0.27657 -0.27657 -0.37358 -0.30746 -0.27653
31 32 33 34 35
(A1)--V (T2)--V (T2)--V (T2)--V (A1)--V
Eigenvalues -- 3.11530 3.42039 3.42039 3.42039 4.42254
1 1 C 1S -0.13950 0.00000 0.00000 0.00000 -0.47647
2 2S 0.94702 0.00000 0.00000 0.00000 2.82458
3 2PX 0.00000 0.00000 0.00000 0.91683 0.00000
4 2PY 0.00000 0.91683 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.91683 0.00000 0.00000
6 3S 1.19989 0.00000 0.00000 0.00000 2.10447
7 3PX 0.00000 0.00000 0.00000 0.53756 0.00000
8 3PY 0.00000 0.53756 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.53756 0.00000 0.00000
10 4XX -0.07574 0.00000 0.00000 0.00000 -2.04568
11 4YY -0.07574 0.00000 0.00000 0.00000 -2.04568
12 4ZZ -0.07574 0.00000 0.00000 0.00000 -2.04568
13 4XY 0.00000 0.00000 1.18109 0.00000 0.00000
14 4XZ 0.00000 1.18109 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 1.18109 0.00000
16 2 H 1S -0.25976 -0.47398 -0.47398 -0.47398 0.25502
17 2S -0.33440 -0.31841 -0.31841 -0.31841 -0.37677
18 3PX 0.37580 0.40067 0.40067 0.41684 -0.17927
19 3PY 0.37580 0.41684 0.40067 0.40067 -0.17927
20 3PZ 0.37580 0.40067 0.41684 0.40067 -0.17927
21 3 H 1S -0.25976 0.47398 -0.47398 0.47398 0.25502
22 2S -0.33440 0.31841 -0.31841 0.31841 -0.37677
23 3PX -0.37580 0.40067 -0.40067 0.41684 0.17927
24 3PY -0.37580 0.41684 -0.40067 0.40067 0.17927
25 3PZ 0.37580 -0.40067 0.41684 -0.40067 -0.17927
26 4 H 1S -0.25976 -0.47398 0.47398 0.47398 0.25502
27 2S -0.33440 -0.31841 0.31841 0.31841 -0.37677
28 3PX -0.37580 -0.40067 0.40067 0.41684 0.17927
29 3PY 0.37580 0.41684 -0.40067 -0.40067 -0.17927
30 3PZ -0.37580 -0.40067 0.41684 0.40067 0.17927
31 5 H 1S -0.25976 0.47398 0.47398 -0.47398 0.25502
32 2S -0.33440 0.31841 0.31841 -0.31841 -0.37677
33 3PX 0.37580 -0.40067 -0.40067 0.41684 -0.17927
34 3PY -0.37580 0.41684 0.40067 -0.40067 0.17927
35 3PZ -0.37580 0.40067 0.41684 -0.40067 0.17927
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.05103
2 2S -0.05586 0.30402
3 2PX 0.00000 0.00000 0.39208
4 2PY 0.00000 0.00000 0.00000 0.39208
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39208
6 3S -0.16621 0.26484 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.17730 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.17730 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17730
10 4XX -0.01432 -0.00827 0.00000 0.00000 0.00000
11 4YY -0.01432 -0.00827 0.00000 0.00000 0.00000
12 4ZZ -0.01432 -0.00827 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.02024
14 4XZ 0.00000 0.00000 0.00000 0.02024 0.00000
15 4YZ 0.00000 0.00000 0.02024 0.00000 0.00000
16 2 H 1S -0.05543 0.10660 0.15068 0.15068 0.15068
17 2S -0.01307 0.03540 0.13375 0.13375 0.13375
18 3PX 0.00323 -0.00585 0.00288 -0.00463 -0.00463
19 3PY 0.00323 -0.00585 -0.00463 0.00288 -0.00463
20 3PZ 0.00323 -0.00585 -0.00463 -0.00463 0.00288
21 3 H 1S -0.05543 0.10660 -0.15068 -0.15068 0.15068
22 2S -0.01307 0.03540 -0.13375 -0.13375 0.13375
23 3PX -0.00323 0.00585 0.00288 -0.00463 0.00463
24 3PY -0.00323 0.00585 -0.00463 0.00288 0.00463
25 3PZ 0.00323 -0.00585 0.00463 0.00463 0.00288
26 4 H 1S -0.05543 0.10660 -0.15068 0.15068 -0.15068
27 2S -0.01307 0.03540 -0.13375 0.13375 -0.13375
28 3PX -0.00323 0.00585 0.00288 0.00463 -0.00463
29 3PY 0.00323 -0.00585 0.00463 0.00288 0.00463
30 3PZ -0.00323 0.00585 -0.00463 0.00463 0.00288
31 5 H 1S -0.05543 0.10660 0.15068 -0.15068 -0.15068
32 2S -0.01307 0.03540 0.13375 -0.13375 -0.13375
33 3PX 0.00323 -0.00585 0.00288 0.00463 0.00463
34 3PY -0.00323 0.00585 0.00463 0.00288 -0.00463
35 3PZ -0.00323 0.00585 0.00463 -0.00463 0.00288
6 7 8 9 10
6 3S 0.23747
7 3PX 0.00000 0.08018
8 3PY 0.00000 0.00000 0.08018
9 3PZ 0.00000 0.00000 0.00000 0.08018
10 4XX -0.00629 0.00000 0.00000 0.00000 0.00035
11 4YY -0.00629 0.00000 0.00000 0.00000 0.00035
12 4ZZ -0.00629 0.00000 0.00000 0.00000 0.00035
13 4XY 0.00000 0.00000 0.00000 0.00915 0.00000
14 4XZ 0.00000 0.00000 0.00915 0.00000 0.00000
15 4YZ 0.00000 0.00915 0.00000 0.00000 0.00000
16 2 H 1S 0.09492 0.06814 0.06814 0.06814 -0.00262
17 2S 0.03122 0.06049 0.06049 0.06049 -0.00091
18 3PX -0.00522 0.00130 -0.00209 -0.00209 0.00014
19 3PY -0.00522 -0.00209 0.00130 -0.00209 0.00014
20 3PZ -0.00522 -0.00209 -0.00209 0.00130 0.00014
21 3 H 1S 0.09492 -0.06814 -0.06814 0.06814 -0.00262
22 2S 0.03122 -0.06049 -0.06049 0.06049 -0.00091
23 3PX 0.00522 0.00130 -0.00209 0.00209 -0.00014
24 3PY 0.00522 -0.00209 0.00130 0.00209 -0.00014
25 3PZ -0.00522 0.00209 0.00209 0.00130 0.00014
26 4 H 1S 0.09492 -0.06814 0.06814 -0.06814 -0.00262
27 2S 0.03122 -0.06049 0.06049 -0.06049 -0.00091
28 3PX 0.00522 0.00130 0.00209 -0.00209 -0.00014
29 3PY -0.00522 0.00209 0.00130 0.00209 0.00014
30 3PZ 0.00522 -0.00209 0.00209 0.00130 -0.00014
31 5 H 1S 0.09492 0.06814 -0.06814 -0.06814 -0.00262
32 2S 0.03122 0.06049 -0.06049 -0.06049 -0.00091
33 3PX -0.00522 0.00130 0.00209 0.00209 0.00014
34 3PY 0.00522 0.00209 0.00130 -0.00209 -0.00014
35 3PZ 0.00522 0.00209 -0.00209 0.00130 -0.00014
11 12 13 14 15
11 4YY 0.00035
12 4ZZ 0.00035 0.00035
13 4XY 0.00000 0.00000 0.00104
14 4XZ 0.00000 0.00000 0.00000 0.00104
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104
16 2 H 1S -0.00262 -0.00262 0.00778 0.00778 0.00778
17 2S -0.00091 -0.00091 0.00690 0.00690 0.00690
18 3PX 0.00014 0.00014 -0.00024 -0.00024 0.00015
19 3PY 0.00014 0.00014 -0.00024 0.00015 -0.00024
20 3PZ 0.00014 0.00014 0.00015 -0.00024 -0.00024
21 3 H 1S -0.00262 -0.00262 0.00778 -0.00778 -0.00778
22 2S -0.00091 -0.00091 0.00690 -0.00690 -0.00690
23 3PX -0.00014 -0.00014 0.00024 -0.00024 0.00015
24 3PY -0.00014 -0.00014 0.00024 0.00015 -0.00024
25 3PZ 0.00014 0.00014 0.00015 0.00024 0.00024
26 4 H 1S -0.00262 -0.00262 -0.00778 0.00778 -0.00778
27 2S -0.00091 -0.00091 -0.00690 0.00690 -0.00690
28 3PX -0.00014 -0.00014 -0.00024 0.00024 0.00015
29 3PY 0.00014 0.00014 0.00024 0.00015 0.00024
30 3PZ -0.00014 -0.00014 0.00015 0.00024 -0.00024
31 5 H 1S -0.00262 -0.00262 -0.00778 -0.00778 0.00778
32 2S -0.00091 -0.00091 -0.00690 -0.00690 0.00690
33 3PX 0.00014 0.00014 0.00024 0.00024 0.00015
34 3PY -0.00014 -0.00014 -0.00024 0.00015 0.00024
35 3PZ -0.00014 -0.00014 0.00015 -0.00024 0.00024
16 17 18 19 20
16 2 H 1S 0.21174
17 2S 0.16674 0.14103
18 3PX -0.00455 -0.00287 0.00025
19 3PY -0.00455 -0.00287 0.00010 0.00025
20 3PZ -0.00455 -0.00287 0.00010 0.00010 0.00025
21 3 H 1S -0.01991 -0.03888 -0.00320 -0.00320 0.00258
22 2S -0.03888 -0.04149 -0.00167 -0.00167 0.00345
23 3PX 0.00320 0.00167 -0.00009 -0.00024 -0.00006
24 3PY 0.00320 0.00167 -0.00024 -0.00009 -0.00006
25 3PZ 0.00258 0.00345 0.00006 0.00006 0.00003
26 4 H 1S -0.01991 -0.03888 -0.00320 0.00258 -0.00320
27 2S -0.03888 -0.04149 -0.00167 0.00345 -0.00167
28 3PX 0.00320 0.00167 -0.00009 -0.00006 -0.00024
29 3PY 0.00258 0.00345 0.00006 0.00003 0.00006
30 3PZ 0.00320 0.00167 -0.00024 -0.00006 -0.00009
31 5 H 1S -0.01991 -0.03888 0.00258 -0.00320 -0.00320
32 2S -0.03888 -0.04149 0.00345 -0.00167 -0.00167
33 3PX 0.00258 0.00345 0.00003 0.00006 0.00006
34 3PY 0.00320 0.00167 -0.00006 -0.00009 -0.00024
35 3PZ 0.00320 0.00167 -0.00006 -0.00024 -0.00009
21 22 23 24 25
21 3 H 1S 0.21174
22 2S 0.16674 0.14103
23 3PX 0.00455 0.00287 0.00025
24 3PY 0.00455 0.00287 0.00010 0.00025
25 3PZ -0.00455 -0.00287 -0.00010 -0.00010 0.00025
26 4 H 1S -0.01991 -0.03888 -0.00258 0.00320 -0.00320
27 2S -0.03888 -0.04149 -0.00345 0.00167 -0.00167
28 3PX -0.00258 -0.00345 0.00003 0.00006 -0.00006
29 3PY -0.00320 -0.00167 -0.00006 -0.00009 0.00024
30 3PZ 0.00320 0.00167 0.00006 0.00024 -0.00009
31 5 H 1S -0.01991 -0.03888 0.00320 -0.00258 -0.00320
32 2S -0.03888 -0.04149 0.00167 -0.00345 -0.00167
33 3PX -0.00320 -0.00167 -0.00009 -0.00006 0.00024
34 3PY -0.00258 -0.00345 0.00006 0.00003 -0.00006
35 3PZ 0.00320 0.00167 0.00024 0.00006 -0.00009
26 27 28 29 30
26 4 H 1S 0.21174
27 2S 0.16674 0.14103
28 3PX 0.00455 0.00287 0.00025
29 3PY -0.00455 -0.00287 -0.00010 0.00025
30 3PZ 0.00455 0.00287 0.00010 -0.00010 0.00025
31 5 H 1S -0.01991 -0.03888 0.00320 -0.00320 -0.00258
32 2S -0.03888 -0.04149 0.00167 -0.00167 -0.00345
33 3PX -0.00320 -0.00167 -0.00009 0.00024 -0.00006
34 3PY 0.00320 0.00167 0.00024 -0.00009 0.00006
35 3PZ -0.00258 -0.00345 0.00006 -0.00006 0.00003
31 32 33 34 35
31 5 H 1S 0.21174
32 2S 0.16674 0.14103
33 3PX -0.00455 -0.00287 0.00025
34 3PY 0.00455 0.00287 -0.00010 0.00025
35 3PZ 0.00455 0.00287 -0.00010 0.00010 0.00025
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05103
2 2S -0.01224 0.30402
3 2PX 0.00000 0.00000 0.39208
4 2PY 0.00000 0.00000 0.00000 0.39208
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39208
6 3S -0.03063 0.21512 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.10102 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.10102 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10102
10 4XX -0.00113 -0.00588 0.00000 0.00000 0.00000
11 4YY -0.00113 -0.00588 0.00000 0.00000 0.00000
12 4ZZ -0.00113 -0.00588 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 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202
17 2S -0.00120 0.01683 0.02052 0.02052 0.02052
18 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079
19 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079
20 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006
21 3 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202
22 2S -0.00120 0.01683 0.02052 0.02052 0.02052
23 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079
24 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079
25 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006
26 4 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202
27 2S -0.00120 0.01683 0.02052 0.02052 0.02052
28 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079
29 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079
30 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006
31 5 H 1S -0.00180 0.02904 0.03202 0.03202 0.03202
32 2S -0.00120 0.01683 0.02052 0.02052 0.02052
33 3PX -0.00008 0.00099 -0.00006 0.00079 0.00079
34 3PY -0.00008 0.00099 0.00079 -0.00006 0.00079
35 3PZ -0.00008 0.00099 0.00079 0.00079 -0.00006
6 7 8 9 10
6 3S 0.23747
7 3PX 0.00000 0.08018
8 3PY 0.00000 0.00000 0.08018
9 3PZ 0.00000 0.00000 0.00000 0.08018
10 4XX -0.00397 0.00000 0.00000 0.00000 0.00035
11 4YY -0.00397 0.00000 0.00000 0.00000 0.00012
12 4ZZ -0.00397 0.00000 0.00000 0.00000 0.00012
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 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060
17 2S 0.02197 0.02036 0.02036 0.02036 -0.00034
18 3PX 0.00052 0.00016 0.00018 0.00018 0.00000
19 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003
20 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003
21 3 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060
22 2S 0.02197 0.02036 0.02036 0.02036 -0.00034
23 3PX 0.00052 0.00016 0.00018 0.00018 0.00000
24 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003
25 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003
26 4 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060
27 2S 0.02197 0.02036 0.02036 0.02036 -0.00034
28 3PX 0.00052 0.00016 0.00018 0.00018 0.00000
29 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003
30 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003
31 5 H 1S 0.03571 0.02026 0.02026 0.02026 -0.00060
32 2S 0.02197 0.02036 0.02036 0.02036 -0.00034
33 3PX 0.00052 0.00016 0.00018 0.00018 0.00000
34 3PY 0.00052 0.00018 0.00016 0.00018 -0.00003
35 3PZ 0.00052 0.00018 0.00018 0.00016 -0.00003
11 12 13 14 15
11 4YY 0.00035
12 4ZZ 0.00012 0.00035
13 4XY 0.00000 0.00000 0.00104
14 4XZ 0.00000 0.00000 0.00000 0.00104
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104
16 2 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152
17 2S -0.00034 -0.00034 0.00032 0.00032 0.00032
18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003
19 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001
20 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001
21 3 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152
22 2S -0.00034 -0.00034 0.00032 0.00032 0.00032
23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003
24 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001
25 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001
26 4 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152
27 2S -0.00034 -0.00034 0.00032 0.00032 0.00032
28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003
29 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001
30 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001
31 5 H 1S -0.00060 -0.00060 0.00152 0.00152 0.00152
32 2S -0.00034 -0.00034 0.00032 0.00032 0.00032
33 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00003
34 3PY 0.00000 -0.00003 0.00001 -0.00003 0.00001
35 3PZ -0.00003 0.00000 -0.00003 0.00001 0.00001
16 17 18 19 20
16 2 H 1S 0.21174
17 2S 0.10976 0.14103
18 3PX 0.00000 0.00000 0.00025
19 3PY 0.00000 0.00000 0.00000 0.00025
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025
21 3 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000
22 2S -0.00577 -0.01660 0.00012 0.00012 0.00000
23 3PX 0.00005 0.00012 0.00000 0.00000 0.00000
24 3PY 0.00005 0.00012 0.00000 0.00000 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005
27 2S -0.00577 -0.01660 0.00012 0.00000 0.00012
28 3PX 0.00005 0.00012 0.00000 0.00000 0.00000
29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000
31 5 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005
32 2S -0.00577 -0.01660 0.00000 0.00012 0.00012
33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000
35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.21174
22 2S 0.10976 0.14103
23 3PX 0.00000 0.00000 0.00025
24 3PY 0.00000 0.00000 0.00000 0.00025
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025
26 4 H 1S -0.00036 -0.00577 0.00000 0.00005 0.00005
27 2S -0.00577 -0.01660 0.00000 0.00012 0.00012
28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 3PY 0.00005 0.00012 0.00000 0.00000 0.00000
30 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000
31 5 H 1S -0.00036 -0.00577 0.00005 0.00000 0.00005
32 2S -0.00577 -0.01660 0.00012 0.00000 0.00012
33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 3PZ 0.00005 0.00012 0.00000 0.00000 0.00000
26 27 28 29 30
26 4 H 1S 0.21174
27 2S 0.10976 0.14103
28 3PX 0.00000 0.00000 0.00025
29 3PY 0.00000 0.00000 0.00000 0.00025
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025
31 5 H 1S -0.00036 -0.00577 0.00005 0.00005 0.00000
32 2S -0.00577 -0.01660 0.00012 0.00012 0.00000
33 3PX 0.00005 0.00012 0.00000 0.00000 0.00000
34 3PY 0.00005 0.00012 0.00000 0.00000 0.00000
35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 5 H 1S 0.21174
32 2S 0.10976 0.14103
33 3PX 0.00000 0.00000 0.00025
34 3PY 0.00000 0.00000 0.00000 0.00025
35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025
Gross orbital populations:
1
1 1 C 1S 1.99175
2 2S 0.68458
3 2PX 0.70937
4 2PY 0.70937
5 2PZ 0.70937
6 3S 0.64705
7 3PX 0.34569
8 3PY 0.34569
9 3PZ 0.34569
10 4XX -0.01441
11 4YY -0.01441
12 4ZZ -0.01441
13 4XY 0.00837
14 4XZ 0.00837
15 4YZ 0.00837
16 2 H 1S 0.52592
17 2S 0.34454
18 3PX 0.00398
19 3PY 0.00398
20 3PZ 0.00398
21 3 H 1S 0.52592
22 2S 0.34454
23 3PX 0.00398
24 3PY 0.00398
25 3PZ 0.00398
26 4 H 1S 0.52592
27 2S 0.34454
28 3PX 0.00398
29 3PY 0.00398
30 3PZ 0.00398
31 5 H 1S 0.52592
32 2S 0.34454
33 3PX 0.00398
34 3PY 0.00398
35 3PZ 0.00398
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.898940 0.392875 0.392875 0.392875 0.392875
2 H 0.392875 0.573031 -0.027839 -0.027839 -0.027839
3 H 0.392875 -0.027839 0.573031 -0.027839 -0.027839
4 H 0.392875 -0.027839 -0.027839 0.573031 -0.027839
5 H 0.392875 -0.027839 -0.027839 -0.027839 0.573031
Mulliken charges:
1
1 C -0.470439
2 H 0.117610
3 H 0.117610
4 H 0.117610
5 H 0.117610
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
APT charges:
1
1 C 0.004573
2 H -0.001143
3 H -0.001143
4 H -0.001143
5 H -0.001143
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.000000
Electronic spatial extent (au): <R**2>= 35.4245
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.2459 YY= -8.2459 ZZ= -8.2459
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.6580
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.8475 YYYY= -15.8475 ZZZZ= -15.8475 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.8278 XXZZ= -4.8278 YYZZ= -4.8278
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.341113054677D+01 E-N=-1.198811597592D+02 KE= 4.007846179205D+01
Symmetry A KE= 3.431218194428D+01
Symmetry B1 KE= 1.922093282589D+00
Symmetry B2 KE= 1.922093282589D+00
Symmetry B3 KE= 1.922093282589D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -10.167073 15.881317
2 (A1)--O -0.690407 1.274774
3 (T2)--O -0.388309 0.961047
4 (T2)--O -0.388309 0.961047
5 (T2)--O -0.388309 0.961047
6 (A1)--V 0.118238 0.970927
7 (T2)--V 0.176770 0.844411
8 (T2)--V 0.176770 0.844411
9 (T2)--V 0.176770 0.844411
10 (T2)--V 0.529149 1.563980
11 (T2)--V 0.529149 1.563980
12 (T2)--V 0.529149 1.563980
13 (T2)--V 0.874374 2.434451
14 (T2)--V 0.874374 2.434451
15 (T2)--V 0.874374 2.434451
16 (A1)--V 0.922379 2.687384
17 (A1)--V 1.100305 1.880050
18 (E)--V 1.363421 2.345920
19 (E)--V 1.363421 2.345920
20 (T1)--V 2.048147 2.834402
21 (T1)--V 2.048147 2.834402
22 (T1)--V 2.048147 2.834402
23 (T2)--V 2.051739 3.140585
24 (T2)--V 2.051739 3.140585
25 (T2)--V 2.051739 3.140585
26 (T2)--V 2.629859 3.516388
27 (T2)--V 2.629859 3.516388
28 (T2)--V 2.629859 3.516388
29 (E)--V 2.911270 3.895716
30 (E)--V 2.911270 3.895716
31 (A1)--V 3.115303 4.750288
32 (T2)--V 3.420390 5.072222
33 (T2)--V 3.420390 5.072222
34 (T2)--V 3.420390 5.072222
35 (A1)--V 4.422538 9.864809
Total kinetic energy from orbitals= 4.007846179205D+01
Exact polarizability: 12.683 0.000 12.683 0.000 0.000 12.683
Approx polarizability: 15.221 0.000 15.221 0.000 0.000 15.221
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: ch4 optimisation
Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 C 1 S Cor( 1S) 1.99962 -10.04523
2 C 1 S Val( 2S) 1.17975 -0.27517
3 C 1 S Ryd( 3S) 0.00000 1.11103
4 C 1 S Ryd( 4S) 0.00000 4.30431
5 C 1 px Val( 2p) 1.24958 -0.07586
6 C 1 px Ryd( 3p) 0.00000 0.56253
7 C 1 py Val( 2p) 1.24958 -0.07586
8 C 1 py Ryd( 3p) 0.00000 0.56253
9 C 1 pz Val( 2p) 1.24958 -0.07586
10 C 1 pz Ryd( 3p) 0.00000 0.56253
11 C 1 dxy Ryd( 3d) 0.00079 2.54551
12 C 1 dxz Ryd( 3d) 0.00079 2.54551
13 C 1 dyz Ryd( 3d) 0.00079 2.54551
14 C 1 dx2y2 Ryd( 3d) 0.00000 2.00282
15 C 1 dz2 Ryd( 3d) 0.00000 2.00282
16 H 2 S Val( 1S) 0.76654 0.09049 17 H 2 S Ryd( 2S) 0.00035 0.63997 18 H 2 px Ryd( 2p) 0.00016 2.52317 19 H 2 py Ryd( 2p) 0.00016 2.52317 20 H 2 pz Ryd( 2p) 0.00016 2.52317
21 H 3 S Val( 1S) 0.76654 0.09049 22 H 3 S Ryd( 2S) 0.00035 0.63997 23 H 3 px Ryd( 2p) 0.00016 2.52317 24 H 3 py Ryd( 2p) 0.00016 2.52317 25 H 3 pz Ryd( 2p) 0.00016 2.52317
26 H 4 S Val( 1S) 0.76654 0.09049 27 H 4 S Ryd( 2S) 0.00035 0.63997 28 H 4 px Ryd( 2p) 0.00016 2.52317 29 H 4 py Ryd( 2p) 0.00016 2.52317 30 H 4 pz Ryd( 2p) 0.00016 2.52317
31 H 5 S Val( 1S) 0.76654 0.09049 32 H 5 S Ryd( 2S) 0.00035 0.63997 33 H 5 px Ryd( 2p) 0.00016 2.52317 34 H 5 py Ryd( 2p) 0.00016 2.52317 35 H 5 pz Ryd( 2p) 0.00016 2.52317
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 -0.93048 1.99962 4.92850 0.00237 6.93048
H 2 0.23262 0.00000 0.76654 0.00084 0.76738
H 3 0.23262 0.00000 0.76654 0.00084 0.76738
H 4 0.23262 0.00000 0.76654 0.00084 0.76738
H 5 0.23262 0.00000 0.76654 0.00084 0.76738
=======================================================================
* Total * 0.00000 1.99962 7.99466 0.00572 10.00000
Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 7.99466 ( 99.9333% of 8) Natural Minimal Basis 9.99428 ( 99.9428% of 10) Natural Rydberg Basis 0.00572 ( 0.0572% of 10) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
C 1 [core]2S( 1.18)2p( 3.75)
H 2 1S( 0.77)
H 3 1S( 0.77)
H 4 1S( 0.77)
H 5 1S( 0.77)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 9.99602 0.00398 1 4 0 0 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 7.99640 ( 99.955% of 8) ================== ============================ Total Lewis 9.99602 ( 99.960% of 10) ----------------------------------------------------- Valence non-Lewis 0.00195 ( 0.019% of 10) Rydberg non-Lewis 0.00203 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00398 ( 0.040% of 10) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99910) BD ( 1) C 1 - H 2
( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 0.4998
0.0000 0.4998 0.0000 0.4998 0.0000
0.0126 0.0126 0.0126 0.0000 0.0000
( 38.35%) 0.6192* H 2 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0007 -0.0120 -0.0120 -0.0120
2. (1.99910) BD ( 1) C 1 - H 3
( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 -0.4998
0.0000 -0.4998 0.0000 0.4998 0.0000
0.0126 -0.0126 -0.0126 0.0000 0.0000
( 38.35%) 0.6192* H 3 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0007 0.0120 0.0120 -0.0120
3. (1.99910) BD ( 1) C 1 - H 4
( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 -0.4998
0.0000 0.4998 0.0000 -0.4998 0.0000
-0.0126 0.0126 -0.0126 0.0000 0.0000
( 38.35%) 0.6192* H 4 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0007 0.0120 -0.0120 0.0120
4. (1.99910) BD ( 1) C 1 - H 5
( 61.65%) 0.7852* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
0.0001 0.5000 0.0000 0.0000 0.4998
0.0000 -0.4998 0.0000 -0.4998 0.0000
-0.0126 -0.0126 0.0126 0.0000 0.0000
( 38.35%) 0.6192* H 5 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0007 -0.0120 0.0120 0.0120
5. (1.99962) CR ( 1) C 1 s(100.00%)
1.0000 -0.0002 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
6. (0.00000) RY*( 1) C 1 s(100.00%)
7. (0.00000) RY*( 2) C 1 s(100.00%)
8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)
9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)
10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)
11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
14. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
15. (0.00000) RY*(10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
16. (0.00035) RY*( 1) H 2 s( 99.48%)p 0.01( 0.52%)
-0.0008 0.9974 -0.0415 -0.0415 -0.0415
17. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%)
18. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%)
19. (0.00000) RY*( 4) H 2 s( 0.56%)p99.99( 99.44%)
20. (0.00035) RY*( 1) H 3 s( 99.48%)p 0.01( 0.52%)
-0.0008 0.9974 0.0415 0.0415 -0.0415
21. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%)
22. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%)
23. (0.00000) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%)
24. (0.00035) RY*( 1) H 4 s( 99.48%)p 0.01( 0.52%)
-0.0008 0.9974 0.0415 -0.0415 0.0415
25. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%)
26. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%)
27. (0.00000) RY*( 4) H 4 s( 0.56%)p99.99( 99.44%)
28. (0.00035) RY*( 1) H 5 s( 99.48%)p 0.01( 0.52%)
-0.0008 0.9974 -0.0415 0.0415 0.0415
29. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%)
30. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%)
31. (0.00000) RY*( 4) H 5 s( 0.56%)p99.99( 99.44%)
32. (0.00049) BD*( 1) C 1 - H 2
( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 -0.4998
0.0000 -0.4998 0.0000 -0.4998 0.0000
-0.0126 -0.0126 -0.0126 0.0000 0.0000
( 61.65%) -0.7852* H 2 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0007 0.0120 0.0120 0.0120
33. (0.00049) BD*( 1) C 1 - H 3
( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 0.4998
0.0000 0.4998 0.0000 -0.4998 0.0000
-0.0126 0.0126 0.0126 0.0000 0.0000
( 61.65%) -0.7852* H 3 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0007 -0.0120 -0.0120 0.0120
34. (0.00049) BD*( 1) C 1 - H 4
( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 0.4998
0.0000 -0.4998 0.0000 0.4998 0.0000
0.0126 -0.0126 0.0126 0.0000 0.0000
( 61.65%) -0.7852* H 4 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0007 -0.0120 0.0120 -0.0120
35. (0.00049) BD*( 1) C 1 - H 5
( 38.35%) 0.6192* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%)
-0.0001 -0.5000 0.0000 0.0000 -0.4998
0.0000 0.4998 0.0000 0.4998 0.0000
0.0126 0.0126 -0.0126 0.0000 0.0000
( 61.65%) -0.7852* H 5 s( 99.96%)p 0.00( 0.04%)
-0.9998 0.0007 0.0120 -0.0120 -0.0120
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
None exceeding thresholds
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1
None above threshold
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (CH4)
1. BD ( 1) C 1 - H 2 1.99910 -0.49319
2. BD ( 1) C 1 - H 3 1.99910 -0.49319
3. BD ( 1) C 1 - H 4 1.99910 -0.49319
4. BD ( 1) C 1 - H 5 1.99910 -0.49319
5. CR ( 1) C 1 1.99962 -10.04494
6. RY*( 1) C 1 0.00000 1.11103
7. RY*( 2) C 1 0.00000 4.30431
8. RY*( 3) C 1 0.00000 0.56253
9. RY*( 4) C 1 0.00000 0.56253
10. RY*( 5) C 1 0.00000 0.56253
11. RY*( 6) C 1 0.00000 2.53961
12. RY*( 7) C 1 0.00000 2.53961
13. RY*( 8) C 1 0.00000 2.53961
14. RY*( 9) C 1 0.00000 2.00282
15. RY*( 10) C 1 0.00000 2.00282
16. RY*( 1) H 2 0.00035 0.66841
17. RY*( 2) H 2 0.00008 2.27548
18. RY*( 3) H 2 0.00008 2.27548
19. RY*( 4) H 2 0.00000 2.98634
20. RY*( 1) H 3 0.00035 0.66841
21. RY*( 2) H 3 0.00008 2.27548
22. RY*( 3) H 3 0.00008 2.27548
23. RY*( 4) H 3 0.00000 2.98634
24. RY*( 1) H 4 0.00035 0.66841
25. RY*( 2) H 4 0.00008 2.27548
26. RY*( 3) H 4 0.00008 2.27548
27. RY*( 4) H 4 0.00000 2.98634
28. RY*( 1) H 5 0.00035 0.66841
29. RY*( 2) H 5 0.00008 2.27548
30. RY*( 3) H 5 0.00008 2.27548
31. RY*( 4) H 5 0.00000 2.98634
32. BD*( 1) C 1 - H 2 0.00049 0.46613
33. BD*( 1) C 1 - H 3 0.00049 0.46613
34. BD*( 1) C 1 - H 4 0.00049 0.46613
35. BD*( 1) C 1 - H 5 0.00049 0.46613
-------------------------------
Total Lewis 9.99602 ( 99.9602%)
Valence non-Lewis 0.00195 ( 0.0195%)
Rydberg non-Lewis 0.00203 ( 0.0203%)
-------------------------------
Total unit 1 10.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -0.0016 -0.0012 -0.0010 28.8709 28.8709 28.8709
Low frequencies --- 1356.2043 1356.2043 1356.2043
Diagonal vibrational polarizability:
0.2744883 0.2744883 0.2744883
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
T2 T2 T2
Frequencies -- 1356.2043 1356.2043 1356.2043
Red. masses -- 1.1789 1.1789 1.1789
Frc consts -- 1.2775 1.2775 1.2775
IR Inten -- 14.1008 14.1008 14.1008
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.10 0.07 0.00 -0.07 0.10 0.12 0.00 0.00
2 1 0.31 -0.15 -0.02 0.05 0.41 -0.43 -0.39 0.23 0.24
3 1 0.03 -0.43 -0.42 -0.33 0.03 -0.17 -0.37 0.25 -0.21
4 1 -0.07 -0.45 -0.40 0.32 0.03 -0.16 -0.37 -0.21 0.25
5 1 -0.34 -0.17 -0.04 -0.05 0.40 -0.44 -0.36 -0.23 -0.23
4 5 6
E E A1
Frequencies -- 1578.5779 1578.5779 3046.4628
Red. masses -- 1.0078 1.0078 1.0078
Frc consts -- 1.4797 1.4797 5.5110
IR Inten -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 1 -0.39 0.30 0.08 -0.13 -0.27 0.40 -0.29 -0.29 -0.29
3 1 0.39 -0.30 0.08 0.13 0.27 0.40 0.29 0.29 -0.29
4 1 0.39 0.30 -0.08 0.13 -0.27 -0.40 0.29 -0.29 0.29
5 1 -0.39 -0.30 -0.08 -0.13 0.27 -0.40 -0.29 0.29 0.29
7 8 9
T2 T2 T2
Frequencies -- 3162.3267 3162.3267 3162.3267
Red. masses -- 1.1018 1.1018 1.1018
Frc consts -- 6.4916 6.4916 6.4916
IR Inten -- 25.3343 25.3343 25.3343
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.07 0.06 0.00 -0.06 -0.07 0.09 0.00 0.00
2 1 0.06 0.04 0.07 0.41 0.40 0.39 -0.28 -0.30 -0.30
3 1 0.41 0.40 -0.40 -0.06 -0.07 0.05 -0.27 -0.29 0.29
4 1 -0.41 0.40 -0.40 0.05 -0.06 0.04 -0.28 0.29 -0.29
5 1 -0.06 0.04 0.07 -0.41 0.40 0.40 -0.27 0.29 0.29
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Molecular mass: 16.03130 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 11.44391 11.44391 11.44391
X 0.97527 -0.22100 0.00000
Y 0.22100 0.97527 0.00000
Z 0.00000 0.00000 1.00000
This molecule is a spherical top.
Rotational symmetry number 12.
Rotational temperatures (Kelvin) 7.56855 7.56855 7.56855
Rotational constants (GHZ): 157.70323 157.70323 157.70323
Zero-point vibrational energy 118186.3 (Joules/Mol)
28.24721 (Kcal/Mol)
Vibrational temperatures: 1951.27 1951.27 1951.27 2271.22 2271.22
(Kelvin) 4383.17 4549.88 4549.88 4549.88
Zero-point correction= 0.045015 (Hartree/Particle)
Thermal correction to Energy= 0.047881
Thermal correction to Enthalpy= 0.048825
Thermal correction to Gibbs Free Energy= 0.027695
Sum of electronic and zero-point Energies= -40.478999
Sum of electronic and thermal Energies= -40.476133
Sum of electronic and thermal Enthalpies= -40.475189
Sum of electronic and thermal Free Energies= -40.496319
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 30.046 6.444 44.473
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 34.261
Rotational 0.889 2.981 10.130
Vibrational 28.268 0.482 0.082
Q Log10(Q) Ln(Q)
Total Bot 0.182563D-12 -12.738587 -29.331682
Total V=0 0.926269D+08 7.966737 18.344091
Vib (Bot) 0.198142D-20 -20.703022 -47.670471
Vib (V=0) 0.100532D+01 0.002302 0.005301
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.252295D+07 6.401908 14.740939
Rotational 0.365197D+02 1.562527 3.597851
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000000 0.000000000 0.000000000
2 1 0.000000000 0.000000000 -0.000063189
3 1 0.000000000 0.000059575 0.000021063
4 1 0.000051594 -0.000029788 0.000021063
5 1 -0.000051594 -0.000029788 0.000021063
-------------------------------------------------------------------
Cartesian Forces: Max 0.000063189 RMS 0.000032631
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000063189 RMS 0.000033776
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:
R1 R2 R3 R4 A1
R1 0.34822
R2 0.00192 0.34822
R3 0.00192 0.00192 0.34822
R4 0.00192 0.00192 0.00192 0.34822
A1 0.00190 0.00190 -0.00120 -0.00261 0.01998
A2 0.00298 -0.00077 0.00332 -0.00553 -0.00888
A3 0.00583 -0.00468 -0.00518 0.00403 -0.01325
A4 -0.00077 0.00298 0.00332 -0.00553 -0.00888
A5 -0.00468 0.00583 -0.00518 0.00403 -0.01325
A6 -0.00527 -0.00527 0.00491 0.00562 0.02428
D1 -0.00369 -0.00369 -0.00260 0.00998 -0.01360
D2 0.00304 0.00304 -0.00781 0.00173 0.00825
D3 -0.00400 0.00703 -0.00390 0.00087 0.00412
D4 -0.00703 0.00400 0.00390 -0.00087 -0.00412
A2 A3 A4 A5 A6
A2 0.03766
A3 -0.02290 0.07358
A4 -0.00212 0.02519 0.03766
A5 0.02519 -0.03570 -0.02290 0.07358
A6 -0.02895 -0.02692 -0.02895 -0.02692 0.08747
D1 -0.01089 0.01483 -0.01089 0.01483 0.00572
D2 -0.00947 0.00697 -0.00947 0.00697 -0.00324
D3 -0.01438 -0.00053 0.00490 0.00750 -0.00162
D4 -0.00490 -0.00750 0.01438 0.00053 0.00162
D1 D2 D3 D4
D1 0.02999
D2 0.00150 0.01864
D3 0.00075 0.00932 0.01893
D4 -0.00075 -0.00932 0.00961 0.01893
ITU= 0
Eigenvalues --- 0.03825 0.04309 0.06546 0.13309 0.13363
Eigenvalues --- 0.34718 0.34719 0.34746 0.35397
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00009542 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 3.42D-13 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335
R2 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335
R3 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335
R4 2.06353 -0.00006 0.00000 -0.00018 -0.00018 2.06335
A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063
D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440
D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440
D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440
Item Value Threshold Converged?
Maximum Force 0.000063 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000179 0.001800 YES
RMS Displacement 0.000095 0.001200 YES
Predicted change in Energy=-2.256043D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.092 -DE/DX = -0.0001 !
! R2 R(1,3) 1.092 -DE/DX = -0.0001 !
! R3 R(1,4) 1.092 -DE/DX = -0.0001 !
! R4 R(1,5) 1.092 -DE/DX = -0.0001 !
! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 !
! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 !
! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 !
! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 !
! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 !
! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 !
! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 !
! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 !
! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-232A-029|Freq|RB3LYP|6-31G(d,p)|C1H4|SJL121 8|14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||ch4 optimisation||0,1|C,0.,0.000000001,0.000000001| H,-0.000000006,-0.0000000007,1.0919716414|H,0.,-1.0295207342,-0.363990 5474|H,-0.8915911079,0.5147603711,-0.3639905499|H,0.8915911138,0.51476 03677,-0.3639905402||Version=EM64W-G09RevD.01|State=1-A1|HF=-40.524014 |RMSD=1.687e-010|RMSF=3.263e-005|ZeroPoint=0.0450148|Thermal=0.0478811 |Dipole=0.,0.,0.|DipoleDeriv=0.0045729,0.,0.,0.,0.0045729,0.,0.,0.,0.0 045729,0.0702367,0.,0.,0.,0.0702367,0.,0.,0.,-0.1439031,0.0702367,0.,0 .,0.,-0.1201098,-0.0672977,0.,-0.0672977,0.0464434,-0.0725232,0.082422 5,-0.0582815,0.0824225,0.0226501,0.0336488,-0.0582815,0.0336488,0.0464 434,-0.0725232,-0.0824225,0.0582815,-0.0824225,0.0226501,0.0336488,0.0 582815,0.0336488,0.0464434|Polar=12.6826169,0.,12.6826169,0.,0.,12.682 6169|PG=TD [O(C1),4C3(H1)]|NImag=0||0.55501326,0.,0.55501326,0.,0.,0.5 5501326,-0.04680940,0.,0.,0.04576238,0.,-0.04680940,0.,0.,0.04576238,0 .,0.,-0.32264115,0.,0.,0.34822101,-0.04680940,0.,0.,-0.00177375,0.,0., 0.04576238,0.,-0.29199317,-0.08668556,0.,0.00247176,0.00098150,0.,0.31 461450,0.,-0.08668556,-0.07745737,0.,-0.03208963,-0.00852662,0.,0.0950 5358,0.07936890,-0.23069723,0.10616769,-0.07507189,0.00141038,-0.00183 836,0.00085000,0.00141038,-0.00141418,0.00144989,0.24740147,0.10616769 ,-0.10810534,0.04334278,-0.00183836,-0.00071237,-0.00049075,0.02558828 ,-0.01254654,0.01186080,-0.11641638,0.11297541,-0.07507189,0.04334278, -0.07745737,-0.02779043,0.01604481,-0.00852662,0.01099670,-0.00467476, 0.00330755,0.08231881,-0.04752679,0.07936890,-0.23069723,-0.10616769,0 .07507189,0.00141038,0.00183836,-0.00085000,0.00141038,0.00141418,-0.0 0144989,-0.01952501,-0.01350123,0.00954681,0.24740147,-0.10616769,-0.1 0810534,0.04334278,0.00183836,-0.00071237,-0.00049075,-0.02558828,-0.0 1254654,0.01186080,0.01350123,0.00838885,-0.00718604,0.11641638,0.1129 7541,0.07507189,0.04334278,-0.07745737,0.02779043,0.01604481,-0.008526 62,-0.01099670,-0.00467476,0.00330755,-0.00954681,-0.00718604,0.003307 55,-0.08231881,-0.04752679,0.07936890||0.,0.,0.,0.,0.,0.00006319,0.,-0 .00005958,-0.00002106,-0.00005159,0.00002979,-0.00002106,0.00005159,0. 00002979,-0.00002106|||@
I MET A TRAVELLER FROM AN ANTIQUE LAND
WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE
STAND IN THE DESERT..... NEAR THEM, ON THE SAND,
HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN,
AND WRINKLED LIP, AND SNEER OF COLD COMMAND
TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ
WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS
THE HAND THAT MOCKED THEM, AND THE HEART THAT FED-
AND ON THE PEDESTAL THESE WORDS APPEAR
MY NAME IS OZYMANDIAS, KING OF KINGS--
LOOK ON MY WORKS YE MIGHTY AND DESPAIR.
NOTHING BESIDE REMAINS, ROUND THE DECAY
OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE
THE LONE AND LEVEL SANDS STRETCH FAR AWAY.
SHELLEY
Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Mar 14 16:43:22 2019.