Log. File1AlBrCl2freq
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73276/Gau-20611.inp -scrdir=/home/scan-user-1/run/73276/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20612.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
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This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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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,
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trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
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---------------------------------------------------------------
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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: EM64L-G09RevC.01 23-Sep-2011
26-Feb-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3921233.cx1b/rwf
------------------------------------------------------
# freq b3lyp/gen geom=connectivity gfinput pseudo=read
------------------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,24=10,25=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;
---------------------
AlBrCl2 GEN Frequency
---------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Cl 0. 1.80829 -1.5807
Cl 0. -1.80829 -1.5807
Br 0. 0. 1.73428
Al 0. 0. -0.53507
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 17 0 0.000000 1.808286 -1.580704
2 17 0 0.000000 -1.808286 -1.580704
3 35 0 0.000000 0.000000 1.734280
4 13 0 0.000000 0.000000 -0.535067
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Cl 0.000000
2 Cl 3.616572 0.000000
3 Br 3.776111 3.776111 0.000000
4 Al 2.088841 2.088841 2.269347 0.000000
Stoichiometry AlBrCl2
Framework group C2V[C2(AlBr),SGV(Cl2)]
Deg. of freedom 3
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 1.808286 -1.580704
2 17 0 0.000000 -1.808286 -1.580704
3 35 0 0.000000 0.000000 1.734280
4 13 0 0.000000 0.000000 -0.535067
---------------------------------------------------------------------
Rotational constants (GHZ): 2.2098947 1.2060539 0.7802378
General basis read from cards: (5D, 7F)
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
1 17
No pseudopotential on this center.
2 17
No pseudopotential on this center.
3 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
4 13
No pseudopotential on this center.
======================================================================================================
AO basis set in the form of general basis input (Overlap normalization):
1 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
2 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
3 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
4 0
S 6 1.00 0.000000000000
0.1398310000D+05 0.1942669947D-02
0.2098750000D+04 0.1485989959D-01
0.4777050000D+03 0.7284939800D-01
0.1343600000D+03 0.2468299932D+00
0.4287090000D+02 0.4872579866D+00
0.1451890000D+02 0.3234959911D+00
SP 6 1.00 0.000000000000
0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02
0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01
0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00
0.6599140000D+01 0.1156350011D+00 0.3304756828D+00
0.2490490000D+01 0.6125950058D+00 0.4491455689D+00
0.9445450000D+00 0.3937990037D+00 0.2657037450D+00
SP 3 1.00 0.000000000000
0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
0.3975900000D+00 0.1445835873D-02 0.2445330264D+00
0.1600950000D+00 0.1092794439D+01 0.8049340867D+00
SP 1 1.00 0.000000000000
0.5565770000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.3250000000D+00 0.1000000000D+01
****
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 19 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
62 basis functions, 168 primitive gaussians, 65 cartesian basis functions
27 alpha electrons 27 beta electrons
nuclear repulsion energy 208.8334385639 Hartrees.
Warning! Br atom 3 may be hypervalent but has no d functions.
NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 62 RedAO= T NBF= 26 6 11 19
NBsUse= 62 1.00D-06 NBFU= 26 6 11 19
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1)
(A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (B2) (A2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1)
(A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
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=3253298.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -1176.19013697 A.U. after 12 cycles
Convg = 0.6009D-08 -V/T = 2.0097
Range of M.O.s used for correlation: 1 62
NBasis= 62 NAE= 27 NBE= 27 NFC= 0 NFV= 0
NROrb= 62 NOA= 27 NOB= 27 NVA= 35 NVB= 35
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 5 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=1111
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=3123308.
There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4.
12 vectors produced by pass 0 Test12= 7.88D-15 8.33D-09 XBig12= 6.21D+01 3.84D+00.
AX will form 12 AO Fock derivatives at one time.
12 vectors produced by pass 1 Test12= 7.88D-15 8.33D-09 XBig12= 6.44D+00 7.18D-01.
12 vectors produced by pass 2 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-01 1.33D-01.
12 vectors produced by pass 3 Test12= 7.88D-15 8.33D-09 XBig12= 1.90D-03 1.39D-02.
12 vectors produced by pass 4 Test12= 7.88D-15 8.33D-09 XBig12= 5.03D-06 7.25D-04.
10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-08 3.44D-05.
5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.11D-11 1.45D-06.
1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.56D-14 5.20D-08.
Inverted reduced A of dimension 76 with in-core refinement.
Isotropic polarizability for W= 0.000000 51.22 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2)
(A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (B2)
Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
(A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1)
(A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
(A2) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -101.53980-101.53979 -56.14793 -9.47375 -9.47374
Alpha occ. eigenvalues -- -7.23334 -7.23332 -7.22903 -7.22901 -7.22819
Alpha occ. eigenvalues -- -7.22819 -4.23870 -2.79423 -2.79027 -2.78979
Alpha occ. eigenvalues -- -0.84471 -0.83299 -0.78130 -0.46806 -0.40761
Alpha occ. eigenvalues -- -0.39278 -0.36952 -0.35309 -0.35104 -0.34730
Alpha occ. eigenvalues -- -0.32705 -0.31723
Alpha virt. eigenvalues -- -0.07138 -0.05945 0.04786 0.05084 0.08903
Alpha virt. eigenvalues -- 0.14391 0.16489 0.17415 0.33291 0.33741
Alpha virt. eigenvalues -- 0.36288 0.37752 0.37987 0.45469 0.45953
Alpha virt. eigenvalues -- 0.46148 0.48499 0.53258 0.55049 0.56071
Alpha virt. eigenvalues -- 0.59616 0.61718 0.62005 0.65781 0.84727
Alpha virt. eigenvalues -- 0.84885 0.84919 0.85561 0.89728 0.91330
Alpha virt. eigenvalues -- 0.95093 0.99832 1.19927 1.27342 19.06137
Condensed to atoms (all electrons):
1 2 3 4
1 Cl 16.844291 -0.019471 -0.019448 0.385530
2 Cl -0.019471 16.844291 -0.019448 0.385530
3 Br -0.019448 -0.019448 6.775623 0.419435
4 Al 0.385530 0.385530 0.419435 11.271541
Mulliken atomic charges:
1
1 Cl -0.190901
2 Cl -0.190901
3 Br -0.156161
4 Al 0.537964
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Cl -0.190901
2 Cl -0.190901
3 Br -0.156161
4 Al 0.537964
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 Cl -0.570052
2 Cl -0.570052
3 Br -0.507351
4 Al 1.647454
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 Cl -0.570052
2 Cl -0.570052
3 Br -0.507351
4 Al 1.647454
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 910.1793
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.1134 Tot= 0.1134
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -49.5838 YY= -56.7515 ZZ= -56.8316
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.8052 YY= -2.3626 ZZ= -2.4426
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1462 XYY= 0.0000
XXY= 0.0000 XXZ= 17.8964 XZZ= 0.0000 YZZ= 0.0000
YYZ= 23.3157 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -63.2413 YYYY= -564.1681 ZZZZ= -739.4174 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -106.6287 XXZZ= -135.5326 YYZZ= -220.8676
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.088334385639D+02 E-N=-3.210428223273D+03 KE= 1.164928149178D+03
Symmetry A1 KE= 6.168581597146D+02
Symmetry A2 KE= 4.563135633395D+01
Symmetry B1 KE= 6.619384083494D+01
Symmetry B2 KE= 4.362447922946D+02
Exact polarizability: 32.506 0.000 55.402 0.000 0.000 65.737
Approx polarizability: 42.122 0.000 74.841 0.000 0.000 91.716
4 Symmetry operations used in ECPInt.
ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324.
LDataN: DoStor=T MaxTD1= 7 Len= 274
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 --- -2.4223 -0.0053 -0.0042 -0.0041 2.7464 2.9629
Low frequencies --- 120.5194 133.8347 185.7791
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
B2 A1 B1
Frequencies -- 120.5192 133.8347 185.7791
Red. masses -- 37.6509 39.5744 28.4742
Frc consts -- 0.3222 0.4176 0.5790
IR Inten -- 5.3387 6.3616 33.1750
Atom AN X Y Z X Y Z X Y Z
1 17 0.00 0.18 -0.55 0.00 0.42 0.48 0.25 0.00 0.00
2 17 0.00 0.18 0.55 0.00 -0.42 0.48 0.25 0.00 0.00
3 35 0.00 -0.32 0.00 0.00 0.00 -0.34 0.10 0.00 0.00
4 13 0.00 0.47 0.00 0.00 0.00 -0.25 -0.93 0.00 0.00
4 5 6
A1 A1 B2
Frequencies -- 313.4496 551.7617 613.4216
Red. masses -- 39.6015 29.7099 29.1675
Frc consts -- 2.2924 5.3291 6.4665
IR Inten -- 6.5359 173.7783 186.0081
Atom AN X Y Z X Y Z X Y Z
1 17 0.00 0.54 -0.26 0.00 -0.27 0.18 0.00 0.32 -0.18
2 17 0.00 -0.54 -0.26 0.00 0.27 0.18 0.00 0.32 0.18
3 35 0.00 0.00 0.37 0.00 0.00 0.14 0.00 0.01 0.00
4 13 0.00 0.00 -0.39 0.00 0.00 -0.88 0.00 -0.85 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 17 and mass 34.96885
Atom 2 has atomic number 17 and mass 34.96885
Atom 3 has atomic number 35 and mass 78.91834
Atom 4 has atomic number 13 and mass 26.98154
Molecular mass: 175.83758 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 816.663901496.401822313.06571
X 0.00000 0.00000 1.00000
Y 0.00000 1.00000 0.00000
Z 1.00000 0.00000 0.00000
This molecule is an asymmetric top.
Rotational symmetry number 2.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.10606 0.05788 0.03745
Rotational constants (GHZ): 2.20989 1.20605 0.78024
Zero-point vibrational energy 11476.8 (Joules/Mol)
2.74301 (Kcal/Mol)
Warning -- explicit consideration of 6 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 173.40 192.56 267.29 450.98 793.86
(Kelvin) 882.58
Zero-point correction= 0.004371 (Hartree/Particle)
Thermal correction to Energy= 0.009900
Thermal correction to Enthalpy= 0.010844
Thermal correction to Gibbs Free Energy= -0.027172
Sum of electronic and zero-point Energies= -1176.185766
Sum of electronic and thermal Energies= -1176.180237
Sum of electronic and thermal Enthalpies= -1176.179293
Sum of electronic and thermal Free Energies= -1176.217309
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 6.212 15.460 80.013
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 41.400
Rotational 0.889 2.981 28.049
Vibrational 4.435 9.498 10.564
Vibration 1 0.609 1.932 3.092
Vibration 2 0.613 1.920 2.890
Vibration 3 0.632 1.859 2.270
Vibration 4 0.701 1.648 1.344
Vibration 5 0.907 1.136 0.541
Vibration 6 0.973 1.003 0.427
Q Log10(Q) Ln(Q)
Total Bot 0.315051D+13 12.498380 28.778584
Total V=0 0.322865D+15 14.509021 33.408255
Vib (Bot) 0.114236D+00 -0.942199 -2.169492
Vib (Bot) 1 0.169544D+01 0.229282 0.527941
Vib (Bot) 2 0.152178D+01 0.182351 0.419880
Vib (Bot) 3 0.107894D+01 0.032997 0.075979
Vib (Bot) 4 0.602052D+00 -0.220366 -0.507412
Vib (Bot) 5 0.283940D+00 -0.546774 -1.258994
Vib (Bot) 6 0.240055D+00 -0.619689 -1.426886
Vib (V=0) 0.117069D+02 1.068442 2.460179
Vib (V=0) 1 0.226763D+01 0.355572 0.818735
Vib (V=0) 2 0.210181D+01 0.322594 0.742801
Vib (V=0) 3 0.168916D+01 0.227672 0.524234
Vib (V=0) 4 0.128260D+01 0.108092 0.248891
Vib (V=0) 5 0.107500D+01 0.031407 0.072318
Vib (V=0) 6 0.105464D+01 0.023105 0.053200
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.916480D+08 7.962123 18.333465
Rotational 0.300924D+06 5.478456 12.614612
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 17 0.000000000 0.000002224 -0.000001291
2 17 0.000000000 -0.000002224 -0.000001291
3 35 0.000000000 0.000000000 -0.000005327
4 13 0.000000000 0.000000000 0.000007908
-------------------------------------------------------------------
Cartesian Forces: Max 0.000007908 RMS 0.000002946
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
X1 Y1 Z1 X2 Y2
X1 0.00341
Y1 0.00000 0.13445
Z1 0.00000 -0.07108 0.05242
X2 0.00340 0.00000 0.00000 0.00341
Y2 0.00000 -0.00874 -0.00184 0.00000 0.13445
Z2 0.00000 0.00184 0.00284 0.00000 0.07108
X3 0.00312 0.00000 0.00000 0.00312 0.00000
Y3 0.00000 -0.00004 0.00586 0.00000 -0.00004
Z3 0.00000 0.00273 -0.00531 0.00000 -0.00273
X4 -0.00993 0.00000 0.00000 -0.00993 0.00000
Y4 0.00000 -0.12567 0.06706 0.00000 -0.12567
Z4 0.00000 0.06650 -0.04996 0.00000 -0.06650
Z2 X3 Y3 Z3 X4
Z2 0.05242
X3 0.00000 0.00289
Y3 -0.00586 0.00000 0.00934
Z3 -0.00531 0.00000 0.00000 0.13939
X4 0.00000 -0.00914 0.00000 0.00000 0.02901
Y4 -0.06706 0.00000 -0.00926 0.00000 0.00000
Z4 -0.04996 0.00000 0.00000 -0.12878 0.00000
Y4 Z4
Y4 0.26060
Z4 0.00000 0.22869
ITU= 0
Eigenvalues --- 0.02259 0.02707 0.03821 0.16767 0.36867
Eigenvalues --- 0.42047
Angle between quadratic step and forces= 20.81 degrees.
ClnCor: largest displacement from symmetrization is 4.70D-13 for atom 2.
Linear search not attempted -- first point.
ClnCor: largest displacement from symmetrization is 2.52D-29 for atom 3.
TrRot= 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Y1 3.41717 0.00000 0.00000 0.00001 0.00001 3.41717
Z1 -2.98710 0.00000 0.00000 0.00000 0.00000 -2.98710
X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Y2 -3.41717 0.00000 0.00000 -0.00001 -0.00001 -3.41717
Z2 -2.98710 0.00000 0.00000 0.00000 0.00000 -2.98710
X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Z3 3.27731 -0.00001 0.00000 -0.00002 -0.00002 3.27729
X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Z4 -1.01113 0.00001 0.00000 0.00002 0.00002 -1.01111
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000021 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
Predicted change in Energy=-1.460239D-10
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 24.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 16:55:50 2013.