Log. File3NH3BH3freq
Entering Link 1 = C:\G09W\l1.exe PID= 5348.
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Cite this work as:
Gaussian 09, Revision C.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, 2010.
******************************************
Gaussian 09: EM64W-G09RevC.01 23-Sep-2011
22-Feb-2013
******************************************
%chk=\\ic.ac.uk\homes\ka1510\3RDYEARLAB\NH3BH3 Frequency 6-31G.chk
-----------------------------------------
# freq b3lyp/6-31g(d,p) geom=connectivity
-----------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3;
4//1;
5/5=2,38=5,98=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=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
-----------------------------
NH3BH3 Optimizaton 6-31G(d,p)
-----------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
H -1.09685 -0.39323 0.86561
H -1.09676 0.9463 -0.0923
H -1.09678 -0.55306 -0.77336
H 1.24181 0.48458 -1.06602
H 1.2418 0.68093 0.95266
H 1.24175 -1.16552 0.11335
N -0.73126 0.00001 0.
B 0.93677 -0.00001 0.00001
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.096853 -0.393231 0.865606
2 1 0 -1.096761 0.946298 -0.092295
3 1 0 -1.096783 -0.553055 -0.773357
4 1 0 1.241814 0.484579 -1.066019
5 1 0 1.241802 0.680933 0.952660
6 1 0 1.241745 -1.165520 0.113352
7 7 0 -0.731260 0.000008 0.000001
8 5 0 0.936772 -0.000012 0.000010
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 1.646788 0.000000
3 H 1.646737 1.646786 0.000000
4 H 3.157703 2.574928 2.575145 0.000000
5 H 2.575017 2.575117 3.157664 2.028206 0.000000
6 H 2.575142 3.157638 2.574894 2.028236 2.028257
7 N 1.018610 1.018614 1.018611 2.294391 2.294383
8 B 2.244885 2.244834 2.244838 1.210081 1.210071
6 7 8
6 H 0.000000
7 N 2.294352 0.000000
8 B 1.210068 1.668032 0.000000
Stoichiometry BH6N
Framework group C1[X(BH6N)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.096853 0.391471 -0.866403
2 1 0 -1.096761 -0.946109 0.094218
3 1 0 -1.096783 0.554625 0.772232
4 1 0 1.241814 -0.482412 1.067002
5 1 0 1.241802 -0.682867 -0.951274
6 1 0 1.241745 1.165287 -0.115720
7 7 0 -0.731260 -0.000008 -0.000001
8 5 0 0.936772 0.000012 -0.000010
---------------------------------------------------------------------
Rotational constants (GHZ): 73.4669968 17.4995469 17.4994099
Standard basis: 6-31G(d,p) (6D, 7F)
There are 60 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
60 basis functions, 98 primitive gaussians, 60 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 40.4348626293 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 60 RedAO= T NBF= 60
NBsUse= 60 1.00D-06 NBFU= 60
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=2651154.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -83.2246891415 A.U. after 11 cycles
Convg = 0.6183D-08 -V/T = 2.0104
Range of M.O.s used for correlation: 1 60
NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0
NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=11111111
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 canonical form, NReq=2497791.
There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5.
24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00.
AX will form 24 AO Fock derivatives at one time.
24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.06D-01.
24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.99D-03.
24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.42D-04.
24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.10D-06.
4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07.
Inverted reduced A of dimension 124 with in-core refinement.
Isotropic polarizability for W= 0.000000 23.73 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784
Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698
Alpha virt. eigenvalues -- 0.02811 0.10579 0.10580 0.18569 0.22062
Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855
Alpha virt. eigenvalues -- 0.65294 0.65295 0.66862 0.78871 0.80132
Alpha virt. eigenvalues -- 0.80132 0.88737 0.95652 0.95654 0.99941
Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54901
Alpha virt. eigenvalues -- 1.66067 1.76068 1.76070 2.00514 2.08658
Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27027 2.29435
Alpha virt. eigenvalues -- 2.44306 2.44307 2.44801 2.69147 2.69150
Alpha virt. eigenvalues -- 2.72446 2.90637 2.90641 3.04012 3.16335
Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709
Alpha virt. eigenvalues -- 4.11334
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 H 0.418975 -0.021356 -0.021360 0.003400 -0.001440 -0.001438
2 H -0.021356 0.418966 -0.021355 -0.001440 -0.001437 0.003400
3 H -0.021360 -0.021355 0.418970 -0.001438 0.003400 -0.001440
4 H 0.003400 -0.001440 -0.001438 0.766730 -0.020040 -0.020039
5 H -0.001440 -0.001437 0.003400 -0.020040 0.766711 -0.020034
6 H -0.001438 0.003400 -0.001440 -0.020039 -0.020034 0.766729
7 N 0.338483 0.338483 0.338483 -0.027541 -0.027543 -0.027548
8 B -0.017535 -0.017537 -0.017537 0.417335 0.417341 0.417336
7 8
1 H 0.338483 -0.017535
2 H 0.338483 -0.017537
3 H 0.338483 -0.017537
4 H -0.027541 0.417335
5 H -0.027543 0.417341
6 H -0.027548 0.417336
7 N 6.475902 0.182861
8 B 0.182861 3.582096
Mulliken atomic charges:
1
1 H 0.302273
2 H 0.302279
3 H 0.302278
4 H -0.116966
5 H -0.116957
6 H -0.116966
7 N -0.591579
8 B 0.035640
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
7 N 0.315250
8 B -0.315250
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 H 0.180589
2 H 0.180591
3 H 0.180590
4 H -0.235395
5 H -0.235387
6 H -0.235426
7 N -0.363312
8 B 0.527749
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 H 0.000000
3 H 0.000000
4 H 0.000000
5 H 0.000000
6 H 0.000000
7 N 0.178458
8 B -0.178458
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 117.9542
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.5654 Y= -0.0001 Z= 0.0000 Tot= 5.5654
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.1084 YY= -15.5751 ZZ= -15.5754
XY= -0.0001 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3555 YY= 0.1779 ZZ= 0.1776
XY= -0.0001 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -18.3946 YYY= -1.5223 ZZZ= -0.4665 XYY= -8.1091
XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5219
YYZ= 0.4667 XYZ= 0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -106.7240 YYYY= -34.2975 ZZZZ= -34.2973 XXXY= -0.0003
XXXZ= 0.0002 YYYX= 0.7496 YYYZ= 0.0000 ZZZX= 0.2303
ZZZY= 0.0001 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324
XXYZ= -0.0001 YYXZ= -0.2304 ZZXY= -0.7498
N-N= 4.043486262925D+01 E-N=-2.729561593186D+02 KE= 8.236627085315D+01
Exact polarizability: 22.955 0.000 24.111 0.000 0.000 24.111
Approx polarizability: 26.343 -0.001 31.245 0.000 0.000 31.244
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -0.0015 -0.0013 0.0003 17.0845 22.5204 38.5799
Low frequencies --- 265.8305 632.3770 639.0680
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
A A A
Frequencies -- 265.8299 632.3767 639.0680
Red. masses -- 1.0078 4.9958 1.0452
Frc consts -- 0.0420 1.1771 0.2515
IR Inten -- 0.0000 13.9933 3.5551
Atom AN X Y Z X Y Z X Y Z
1 1 0.00 -0.41 -0.18 0.37 0.00 -0.01 0.57 0.11 -0.14
2 1 0.00 0.04 0.45 0.36 0.00 0.00 -0.39 0.10 -0.17
3 1 0.00 0.36 -0.26 0.36 0.00 0.00 -0.18 0.13 -0.16
4 1 0.00 -0.33 -0.15 -0.28 0.01 -0.03 0.45 0.07 -0.08
5 1 0.00 0.30 -0.21 -0.29 0.02 0.02 -0.14 0.10 -0.11
6 1 0.00 0.04 0.36 -0.29 -0.03 0.00 -0.31 0.06 -0.12
7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.03 0.04
8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.02 0.02
4 5 6
A A A
Frequencies -- 640.1723 1069.1236 1069.5621
Red. masses -- 1.0452 1.3344 1.3349
Frc consts -- 0.2524 0.8987 0.8997
IR Inten -- 3.5567 40.4884 40.5585
Atom AN X Y Z X Y Z X Y Z
1 1 -0.12 0.17 0.12 -0.43 -0.06 0.05 0.11 -0.11 -0.07
2 1 -0.43 0.14 0.13 0.31 -0.04 0.10 0.32 -0.06 -0.08
3 1 0.56 0.15 0.10 0.12 -0.09 0.09 -0.43 -0.07 -0.03
4 1 -0.10 0.13 0.08 0.61 0.06 -0.02 -0.16 0.15 0.08
5 1 0.44 0.10 0.06 -0.17 0.13 -0.10 0.60 0.06 0.00
6 1 -0.34 0.09 0.10 -0.44 0.01 -0.12 -0.45 0.04 0.12
7 7 0.00 -0.04 -0.03 0.00 0.07 -0.08 0.00 0.08 0.07
8 5 0.00 -0.02 -0.02 0.00 -0.08 0.11 0.00 -0.11 -0.08
7 8 9
A A A
Frequencies -- 1196.7429 1203.6386 1203.9526
Red. masses -- 1.1453 1.0608 1.0608
Frc consts -- 0.9664 0.9055 0.9059
IR Inten -- 108.8584 3.5219 3.4769
Atom AN X Y Z X Y Z X Y Z
1 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00
2 1 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.01
3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01
4 1 0.55 0.08 -0.16 0.16 0.58 0.18 -0.22 0.37 0.28
5 1 0.54 0.09 0.14 -0.29 -0.15 -0.06 -0.03 0.60 -0.45
6 1 0.55 -0.17 0.03 0.10 0.02 0.69 0.26 -0.15 -0.28
7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00
8 5 -0.11 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.06 0.03
10 11 12
A A A
Frequencies -- 1329.6923 1676.1632 1676.2974
Red. masses -- 1.1792 1.0556 1.0555
Frc consts -- 1.2284 1.7473 1.7475
IR Inten -- 113.7037 27.5594 27.5357
Atom AN X Y Z X Y Z X Y Z
1 1 0.53 0.09 -0.19 0.27 0.27 -0.03 -0.09 0.63 0.34
2 1 0.53 -0.21 0.02 -0.06 0.10 0.73 0.28 -0.13 0.16
3 1 0.53 0.12 0.17 -0.21 -0.47 0.20 -0.19 0.40 -0.41
4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01
5 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01
6 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00
7 7 -0.11 0.00 0.00 0.00 0.01 -0.06 0.00 -0.06 -0.01
8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00
13 14 15
A A A
Frequencies -- 2470.2072 2530.0329 2530.3013
Red. masses -- 1.0218 1.1176 1.1176
Frc consts -- 3.6736 4.2150 4.2159
IR Inten -- 67.2462 231.3610 231.3516
Atom AN X Y Z X Y Z X Y Z
1 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00
2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
3 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00
4 1 0.15 -0.23 0.51 0.21 -0.32 0.70 -0.04 0.05 -0.15
5 1 0.15 -0.33 -0.45 -0.14 0.31 0.42 -0.16 0.33 0.48
6 1 0.15 0.55 -0.05 -0.07 -0.24 0.01 0.20 0.74 -0.08
7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 5 -0.04 0.00 0.00 0.00 0.02 -0.10 0.00 -0.10 -0.02
16 17 18
A A A
Frequencies -- 3462.4084 3579.1804 3579.2702
Red. masses -- 1.0270 1.0921 1.0921
Frc consts -- 7.2541 8.2427 8.2432
IR Inten -- 2.5099 27.9249 27.9209
Atom AN X Y Z X Y Z X Y Z
1 1 0.18 -0.23 0.50 0.27 -0.30 0.67 0.07 -0.09 0.17
2 1 0.18 0.55 -0.05 -0.20 -0.53 0.04 0.20 0.54 -0.07
3 1 0.18 -0.32 -0.45 -0.08 0.13 0.16 -0.27 0.42 0.60
4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01
6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00
7 7 -0.04 0.00 0.00 0.00 0.05 -0.06 0.00 -0.06 -0.05
8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
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
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 7 and mass 14.00307
Atom 8 has atomic number 5 and mass 11.00931
Molecular mass: 31.05933 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 24.56533 103.13074 103.13155
X 1.00000 0.00000 0.00000
Y 0.00000 1.00000 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 3.52586 0.83984 0.83984
Rotational constants (GHZ): 73.46700 17.49955 17.49941
Zero-point vibrational energy 183949.9 (Joules/Mol)
43.96508 (Kcal/Mol)
Warning -- explicit consideration of 1 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 382.47 909.85 919.48 921.06 1538.23
(Kelvin) 1538.86 1721.84 1731.77 1732.22 1913.13
2411.62 2411.82 3554.07 3640.15 3640.53
4981.63 5149.64 5149.77
Zero-point correction= 0.070063 (Hartree/Particle)
Thermal correction to Energy= 0.073903
Thermal correction to Enthalpy= 0.074847
Thermal correction to Gibbs Free Energy= 0.046566
Sum of electronic and zero-point Energies= -83.154626
Sum of electronic and thermal Energies= -83.150786
Sum of electronic and thermal Enthalpies= -83.149842
Sum of electronic and thermal Free Energies= -83.178123
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 46.375 12.005 59.522
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 36.233
Rotational 0.889 2.981 20.196
Vibrational 44.597 6.043 3.093
Vibration 1 0.672 1.736 1.623
Q Log10(Q) Ln(Q)
Total Bot 0.381188D-21 -21.418861 -49.318749
Total V=0 0.642285D+11 10.807728 24.885712
Vib (Bot) 0.968275D-32 -32.014001 -73.714962
Vib (Bot) 1 0.728548D+00 -0.137542 -0.316702
Vib (V=0) 0.163150D+01 0.212587 0.489499
Vib (V=0) 1 0.138362D+01 0.141016 0.324702
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.680367D+07 6.832743 15.732973
Rotational 0.578625D+04 3.762398 8.663241
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 0.000062161 0.000043660 -0.000098764
2 1 0.000064258 -0.000109963 0.000011133
3 1 0.000052540 0.000069851 0.000079246
4 1 -0.000051039 -0.000052534 0.000117468
5 1 -0.000045647 -0.000074357 -0.000096820
6 1 -0.000053136 0.000125183 -0.000006278
7 7 -0.000085231 0.000004390 0.000009201
8 5 0.000056093 -0.000006231 -0.000015187
-------------------------------------------------------------------
Cartesian Forces: Max 0.000125183 RMS 0.000068086
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00270 0.01758 0.01765 0.04248 0.05834
Eigenvalues --- 0.05837 0.08907 0.08908 0.12360 0.14022
Eigenvalues --- 0.14024 0.19814 0.30432 0.50797 0.50808
Eigenvalues --- 0.61177 0.94682 0.94692
Angle between quadratic step and forces= 63.34 degrees.
Linear search not attempted -- first point.
TrRot= 0.000001 -0.000008 -0.000010 0.000001 0.000001 0.000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -2.07275 0.00006 0.00000 0.00070 0.00071 -2.07204
Y1 -0.74310 0.00004 0.00000 -0.00081 -0.00082 -0.74392
Z1 1.63576 -0.00010 0.00000 -0.00051 -0.00052 1.63524
X2 -2.07258 0.00006 0.00000 0.00071 0.00071 -2.07187
Y2 1.78824 -0.00011 0.00000 -0.00007 -0.00008 1.78816
Z2 -0.17441 0.00001 0.00000 0.00096 0.00095 -0.17346
X3 -2.07262 0.00005 0.00000 0.00047 0.00047 -2.07215
Y3 -1.04512 0.00007 0.00000 0.00092 0.00091 -1.04421
Z3 -1.46143 0.00008 0.00000 -0.00045 -0.00046 -1.46189
X4 2.34669 -0.00005 0.00000 -0.00060 -0.00060 2.34609
Y4 0.91572 -0.00005 0.00000 -0.00086 -0.00086 0.91486
Z4 -2.01448 0.00012 0.00000 0.00015 0.00014 -2.01434
X5 2.34667 -0.00005 0.00000 -0.00065 -0.00065 2.34602
Y5 1.28678 -0.00007 0.00000 0.00031 0.00031 1.28708
Z5 1.80027 -0.00010 0.00000 -0.00084 -0.00085 1.79941
X6 2.34656 -0.00005 0.00000 -0.00057 -0.00057 2.34599
Y6 -2.20251 0.00013 0.00000 0.00061 0.00060 -2.20191
Z6 0.21420 -0.00001 0.00000 0.00084 0.00083 0.21503
X7 -1.38188 -0.00009 0.00000 0.00023 0.00023 -1.38165
Y7 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00003
Z7 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002
X8 1.77024 0.00006 0.00000 -0.00030 -0.00030 1.76994
Y8 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00004
Z8 0.00002 -0.00002 0.00000 -0.00004 -0.00006 -0.00004
Item Value Threshold Converged?
Maximum Force 0.000125 0.000450 YES
RMS Force 0.000068 0.000300 YES
Maximum Displacement 0.000948 0.001800 YES
RMS Displacement 0.000577 0.001200 YES
Predicted change in Energy=-2.114205D-07
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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HO! SUCH BUGS AND GOBLINS IN MY LIFE!
-- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 17:33:52 2013.