Entering Gaussian System, Link 0=g09
Input=ETOH.hess.com
Output=ETOH.hess.log
Initial command:
/share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107824/Gau-5573.inp -scrdir=/scratch/cmayne2/107824/
Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5574.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.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, 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, 2009.
******************************************
Gaussian 09: AM64L-G09RevA.01 8-May-2009
1-Sep-2015
******************************************
%chk=ETOH.hess.chk
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1GB
----------------------------------------------------------------------
# MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF=
Tight Guess=Read
----------------------------------------------------------------------
1/10=4,18=120,29=7,30=1,38=1/1,3;
2/12=2,15=1,40=1/2;
3/5=1,6=6,7=1,11=9,14=-4,16=1,25=1,30=1,71=2,116=-2/1,2,3;
4/5=1/1;
5/5=2,32=2,38=6,98=1/2;
8/6=3,8=1,10=2,19=11,30=-1/1;
9/15=3,16=-3/6;
11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,31=1,32=6,42=3/1,2,10;
10/6=2,21=1,31=1/2;
8/6=4,8=1,10=2,19=11,30=-1/11,4;
10/5=1,20=4,31=1/2;
11/12=2,14=11,16=1,17=2,28=-2,31=1,42=3/2,10,12;
6/7=2,8=2,9=2,10=2/1;
7/8=1,10=1,12=2,25=1,30=1,33=1,44=2/1,2,3,16;
1/10=4,30=1/3;
99//99;
--------------------------------------------------
simtype="Geometry optimization"
--------------------------------------------------
Redundant internal coordinates taken from checkpoint file:
ETOH.hess.chk
Charge = 0 Multiplicity = 1
C,0,-0.0287338793,0.0044115289,-0.0047894809
H,0,-0.4974702485,0.93283043,0.3380523055
H,0,-0.3469685596,-0.7993661301,0.6662736617
H,0,-0.3924992847,-0.2120134353,-1.0116142758
C,0,1.485229631,0.1381425601,-0.0174726907
H,0,1.8616863306,0.3439760471,0.994734629
H,0,1.949174817,-0.7909011784,-0.3562264084
O,0,1.93319063,1.1330933246,-0.9395365964
H,0,1.5743905811,1.9838269846,-0.6364210921
Recover connectivity data from disk.
The following ModRedundant input section has been read:
B * * K
In this task builder options are not available,
so the previous line wont be used.
A * * * K
In this task builder options are not available,
so the previous line wont be used.
L * * * * K
In this task builder options are not available,
so the previous line wont be used.
D * * * * K
B 1 2 A
B 1 3 A
B 1 4 A
B 1 5 A
B 5 6 A
B 5 7 A
B 5 8 A
B 8 9 A
A 1 5 6 A
A 1 5 7 A
A 1 5 8 A
A 2 1 3 A
A 2 1 4 A
A 2 1 5 A
A 3 1 4 A
A 3 1 5 A
A 4 1 5 A
A 5 8 9 A
A 6 5 7 A
A 6 5 8 A
A 7 5 8 A
D 2 1 5 6 A
D 2 1 5 7 A
D 2 1 5 8 A
D 3 1 5 6 A
D 3 1 5 7 A
D 3 1 5 8 A
D 4 1 5 6 A
D 4 1 5 7 A
D 4 1 5 8 A
D 1 5 8 9 A
D 6 5 8 9 A
D 7 5 8 9 A
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0951 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.0944 calculate D2E/DX2 analytically !
! R3 R(1,4) 1.0922 calculate D2E/DX2 analytically !
! R4 R(1,5) 1.5199 calculate D2E/DX2 analytically !
! R5 R(5,6) 1.0994 calculate D2E/DX2 analytically !
! R6 R(5,7) 1.0923 calculate D2E/DX2 analytically !
! R7 R(5,8) 1.4286 calculate D2E/DX2 analytically !
! R8 R(8,9) 0.9718 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 107.8326 calculate D2E/DX2 analytically !
! A2 A(2,1,4) 108.303 calculate D2E/DX2 analytically !
! A3 A(2,1,5) 110.7553 calculate D2E/DX2 analytically !
! A4 A(3,1,4) 108.8371 calculate D2E/DX2 analytically !
! A5 A(3,1,5) 111.0629 calculate D2E/DX2 analytically !
! A6 A(4,1,5) 109.9684 calculate D2E/DX2 analytically !
! A7 A(1,5,6) 110.4796 calculate D2E/DX2 analytically !
! A8 A(1,5,7) 110.5382 calculate D2E/DX2 analytically !
! A9 A(1,5,8) 112.2725 calculate D2E/DX2 analytically !
! A10 A(6,5,7) 107.4178 calculate D2E/DX2 analytically !
! A11 A(6,5,8) 110.885 calculate D2E/DX2 analytically !
! A12 A(7,5,8) 105.0115 calculate D2E/DX2 analytically !
! A13 A(5,8,9) 107.0143 calculate D2E/DX2 analytically !
! D1 D(2,1,5,6) 61.0223 calculate D2E/DX2 analytically !
! D2 D(2,1,5,7) 179.7824 calculate D2E/DX2 analytically !
! D3 D(2,1,5,8) -63.3239 calculate D2E/DX2 analytically !
! D4 D(3,1,5,6) -58.7721 calculate D2E/DX2 analytically !
! D5 D(3,1,5,7) 59.988 calculate D2E/DX2 analytically !
! D6 D(3,1,5,8) 176.8817 calculate D2E/DX2 analytically !
! D7 D(4,1,5,6) -179.3069 calculate D2E/DX2 analytically !
! D8 D(4,1,5,7) -60.5468 calculate D2E/DX2 analytically !
! D9 D(4,1,5,8) 56.347 calculate D2E/DX2 analytically !
! D10 D(1,5,8,9) 62.8166 calculate D2E/DX2 analytically !
! D11 D(6,5,8,9) -61.3047 calculate D2E/DX2 analytically !
! D12 D(7,5,8,9) -177.0282 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 -0.028734 0.004412 -0.004789
2 1 0 -0.497470 0.932830 0.338052
3 1 0 -0.346969 -0.799366 0.666274
4 1 0 -0.392499 -0.212013 -1.011614
5 6 0 1.485230 0.138143 -0.017473
6 1 0 1.861686 0.343976 0.994735
7 1 0 1.949175 -0.790901 -0.356226
8 8 0 1.933191 1.133093 -0.939537
9 1 0 1.574391 1.983827 -0.636421
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095087 0.000000
3 H 1.094375 1.769431 0.000000
4 H 1.092182 1.772932 1.778304 0.000000
5 C 1.519911 2.165416 2.168728 2.153321 0.000000
6 H 2.165188 2.518651 2.508640 3.068536 1.099387
7 H 2.160591 3.072352 2.513534 2.499616 1.092301
8 O 2.448841 2.753262 3.392956 2.687627 1.428565
9 H 2.624319 2.519286 3.624196 2.971724 1.948743
6 7 8 9
6 H 0.000000
7 H 1.766549 0.000000
8 O 2.090269 2.010538 0.000000
9 H 2.330734 2.813910 0.971784 0.000000
Symmetry turned off by external request.
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
Full point group C1 NOp 1
Rotational constants (GHZ): 34.1700857 9.2091025 8.1306573
Standard basis: 6-31G(d) (6D, 7F)
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.5487365661 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
Initial guess read from the checkpoint file: ETOH.hess.chk
B after Tr= 2.060733 0.827004 -0.556384
Rot= 0.295857 0.096658 0.294421 0.903572 Ang= 145.58 deg.
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=2215640.
SCF Done: E(RHF) = -154.074143301 A.U. after 1 cycles
Convg = 0.3038D-09 -V/T = 2.0022
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Disk-based method using ON**2 memory for 10 occupieds at a time.
Permanent disk used for amplitudes= 400972 words.
Estimated scratch disk usage= 4097895 words.
Actual scratch disk usage= 4097895 words.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1627412574D-01 E2= -0.5386667784D-01
alpha-beta T2 = 0.1020211422D+00 E2= -0.3352458497D+00
beta-beta T2 = 0.1627412574D-01 E2= -0.5386667784D-01
ANorm= 0.1065161675D+01
E2 = -0.4429792054D+00 EUMP2 = -0.15451712250643D+03
G2DrvN: will do 10 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=111111111
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=2187831.
There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5.
27 vectors produced by pass 0 Test12= 1.91D-15 3.33D-09 XBig12= 5.95D+00 8.63D-01.
AX will form 27 AO Fock derivatives at one time.
27 vectors produced by pass 1 Test12= 1.91D-15 3.33D-09 XBig12= 1.28D-01 7.30D-02.
27 vectors produced by pass 2 Test12= 1.91D-15 3.33D-09 XBig12= 2.56D-03 9.78D-03.
27 vectors produced by pass 3 Test12= 1.91D-15 3.33D-09 XBig12= 1.30D-05 6.26D-04.
27 vectors produced by pass 4 Test12= 1.91D-15 3.33D-09 XBig12= 6.42D-08 4.93D-05.
27 vectors produced by pass 5 Test12= 1.91D-15 3.33D-09 XBig12= 1.94D-10 3.75D-06.
6 vectors produced by pass 6 Test12= 1.91D-15 3.33D-09 XBig12= 7.95D-13 2.93D-07.
3 vectors produced by pass 7 Test12= 1.91D-15 3.33D-09 XBig12= 2.95D-15 1.38D-08.
Inverted reduced A of dimension 171 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
MDV= 134217728.
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
Reordered first order wavefunction length = 654368
In DefCFB: NBatch= 1 ICI= 13 ICA= 44 LFMax= 22
Large arrays: LIAPS= 7433712 LIARS= 3423420 words.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1627412574D-01 E2= -0.5386667784D-01
alpha-beta T2 = 0.1020211422D+00 E2= -0.3352458497D+00
beta-beta T2 = 0.1627412574D-01 E2= -0.5386667784D-01
ANorm= 0.1506366087D+01
E2 = -0.4429792054D+00 EUMP2 = -0.15451712250643D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.88D-02
LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.39D-03
LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.15D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.51D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.87D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.95D-06 Max=3.05D-05
LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.83D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-07 Max=1.57D-06
LinEq1: Iter= 8 NonCon= 1 RMS=7.19D-08 Max=4.46D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.33D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-09 Max=1.41D-08
LinEq1: Iter= 11 NonCon= 1 RMS=3.15D-10 Max=2.93D-09
LinEq1: Iter= 12 NonCon= 0 RMS=4.90D-11 Max=3.51D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 10 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.
R2 and R3 integrals will be kept in memory, NReq= 3554062.
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Discarding MO integrals.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -20.55737 -11.27527 -11.22001 -1.34782 -1.01126
Alpha occ. eigenvalues -- -0.84419 -0.68138 -0.61850 -0.60198 -0.54256
Alpha occ. eigenvalues -- -0.52332 -0.47933 -0.43859
Alpha virt. eigenvalues -- 0.21945 0.27009 0.29426 0.30680 0.31618
Alpha virt. eigenvalues -- 0.34051 0.39947 0.42148 0.72708 0.75065
Alpha virt. eigenvalues -- 0.78887 0.81084 0.89849 0.91727 1.07079
Alpha virt. eigenvalues -- 1.13201 1.15161 1.17478 1.17874 1.19704
Alpha virt. eigenvalues -- 1.22649 1.27815 1.30304 1.42344 1.61383
Alpha virt. eigenvalues -- 1.72174 1.78287 1.83597 2.04096 2.10870
Alpha virt. eigenvalues -- 2.21641 2.27388 2.41519 2.47006 2.53905
Alpha virt. eigenvalues -- 2.62323 2.70093 2.74601 2.84917 2.98755
Alpha virt. eigenvalues -- 3.18386 4.14134 4.59564 4.81755
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.163911 0.385589 0.374223 0.387614 0.341346 -0.054293
2 H 0.385589 0.554323 -0.026309 -0.028795 -0.036364 -0.004411
3 H 0.374223 -0.026309 0.543806 -0.023301 -0.032016 0.001035
4 H 0.387614 -0.028795 -0.023301 0.519600 -0.035321 0.004674
5 C 0.341346 -0.036364 -0.032016 -0.035321 4.758231 0.397953
6 H -0.054293 -0.004411 0.001035 0.004674 0.397953 0.592414
7 H -0.044193 0.004192 -0.000852 -0.004366 0.408260 -0.037411
8 O -0.050497 -0.000764 0.003112 0.001865 0.218034 -0.036284
9 H -0.003748 0.003589 -0.000043 -0.000438 -0.027246 -0.004719
7 8 9
1 C -0.044193 -0.050497 -0.003748
2 H 0.004192 -0.000764 0.003589
3 H -0.000852 0.003112 -0.000043
4 H -0.004366 0.001865 -0.000438
5 C 0.408260 0.218034 -0.027246
6 H -0.037411 -0.036284 -0.004719
7 H 0.535844 -0.038177 0.005860
8 O -0.038177 8.382749 0.256130
9 H 0.005860 0.256130 0.341259
Mulliken atomic charges:
1
1 C -0.499954
2 H 0.148950
3 H 0.160344
4 H 0.178466
5 C 0.007122
6 H 0.141042
7 H 0.170842
8 O -0.736167
9 H 0.429356
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.012194
5 C 0.319006
8 O -0.306811
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.007566
2 H -0.023723
3 H -0.011284
4 H -0.002652
5 C 0.523895
6 H -0.089207
7 H -0.035117
8 O -0.607057
9 H 0.252712
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.045226
2 H 0.000000
3 H 0.000000
4 H 0.000000
5 C 0.399571
6 H 0.000000
7 H 0.000000
8 O -0.354345
9 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): = 333.5257
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.1750 Y= 0.2112 Z= 1.5073 Tot= 1.9228
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -24.6974 YY= -16.5334 ZZ= -22.2031
XY= -1.1691 XZ= 3.5273 YZ= 1.3172
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.5528 YY= 4.6112 ZZ= -1.0585
XY= -1.1691 XZ= 3.5273 YZ= 1.3172
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -74.7795 YYY= -12.5100 ZZZ= 18.2754 XYY= -17.1500
XXY= -12.9142 XXZ= 12.9550 XZZ= -25.4228 YZZ= -10.1515
YYZ= 4.7954 XYZ= 3.5164
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -287.5694 YYYY= -57.2082 ZZZZ= -65.2111 XXXY= -58.3592
XXXZ= 46.8527 YYYX= -28.6575 YYYZ= 13.3763 ZZZX= 36.2850
ZZZY= 21.7123 XXYY= -54.0450 XXZZ= -61.7313 YYZZ= -25.0978
XXYZ= 14.8819 YYXZ= 9.8314 ZZXY= -18.5396
N-N= 8.154873656613D+01 E-N=-5.246947186273D+02 KE= 1.537321260006D+02
Exact polarizability: 24.988 0.155 27.153 -0.797 -0.796 24.564
Approx polarizability: 19.457 -0.652 22.815 -0.637 -0.038 21.223
Use density number 2.
Entering OneElI...
Calculate overlap and kinetic energy integrals
NBasis = 57 MinDer = 2 MaxDer = 2
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1
PRISM was handed 134172614 working-precision words and 300 shell-pairs
IPart= 0 NShTot= 300 NBatch= 30 AvBLen= 10.0
Entering OneElI...
Calculate potential energy integrals
NBasis = 57 MinDer = 2 MaxDer = 2
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1
PRISM was handed 134178227 working-precision words and 299 shell-pairs
IPart= 0 NShTot= 2691 NBatch= 299 AvBLen= 9.0
Polarizability after L701:
1 2 3
1 0.249877D+02
2 0.154799D+00 0.271530D+02
3 -0.796707D+00 -0.795843D+00 0.245645D+02
Dipole Derivatives after L701:
1 2 3 4 5
1 -0.125187D+00 -0.343848D-01 -0.164094D-01 -0.546593D-02 0.896258D-01
2 -0.648463D-01 0.591163D-01 0.273626D-01 0.388254D-01 -0.109789D+00
3 0.201332D-01 0.152247D-01 0.433728D-01 0.147790D-01 -0.596595D-01
6 7 8 9 10
1 0.203779D-01 0.184044D-01 -0.534021D-01 0.432369D-01 0.139852D-01
2 -0.570129D-01 -0.392769D-01 -0.428771D-01 0.948326D-01 -0.724036D-02
3 0.440853D-01 0.276644D-01 0.923701D-01 -0.938086D-02 -0.384273D-01
11 12 13 14 15
1 -0.253238D-02 -0.738975D-01 0.492767D+00 0.147923D+00 -0.405866D-01
2 0.635125D-01 -0.403784D-01 0.159156D+00 0.546453D+00 -0.178968D+00
3 -0.305452D-01 -0.854549D-01 -0.697661D-01 -0.209259D+00 0.532465D+00
16 17 18 19 20
1 -0.499677D-01 -0.430939D-01 -0.761402D-01 -0.254945D-01 0.609171D-01
2 -0.397510D-01 -0.134149D-01 0.188977D-01 0.586976D-01 -0.100198D+00
3 -0.590353D-01 -0.257492D-01 -0.204239D+00 0.312058D-01 -0.239340D-01
21 22 23 24 25
1 0.464260D-01 -0.623532D+00 -0.247962D+00 0.158056D-01 0.304490D+00
2 -0.420447D-01 -0.223087D+00 -0.609881D+00 0.248232D+00 0.117522D+00
3 0.203411D-01 0.365656D-02 0.289255D+00 -0.587759D+00 0.697896D-01
26 27
1 0.829093D-01 0.811872D-01
2 0.207077D+00 -0.709212D-01
3 -0.477025D-01 0.246569D+00
Hessian after L701:
1 2 3 4 5
1 0.641421D+01
2 -0.642574D+00 0.948193D+01
3 0.457599D+00 0.289045D-01 0.955510D+01
4 -0.217583D+01 -0.732411D+00 -0.245292D+00 0.194095D+01
5 -0.624924D+00 -0.130854D+01 0.429430D+00 0.688050D+00 0.136044D+01
6 -0.230541D+00 0.471243D+00 -0.236056D+01 0.367782D+00 -0.420571D+00
7 -0.225863D+01 0.371590D+00 -0.307006D+00 0.632207D-01 0.160266D-01
8 0.325278D+00 -0.148292D+01 -0.739074D+00 0.801080D-02 -0.975899D-01
9 -0.269687D+00 -0.739624D+00 -0.177361D+01 -0.119952D-01 0.123632D-01
10 -0.235328D+01 0.109673D+00 0.630029D+00 0.760361D-01 -0.590338D-03
11 0.104812D+00 -0.247984D+01 0.343138D+00 -0.452055D-03 -0.801214D-02
12 0.508625D+00 0.293024D+00 -0.104314D+01 0.133244D-01 -0.770228D-01
13 0.107347D+00 0.555977D+00 -0.184705D+00 -0.164560D-01 -0.247278D-01
14 0.560609D+00 -0.417283D+01 0.186584D-01 0.463101D-01 0.673230D-01
15 -0.160442D+00 0.184560D-01 -0.426828D+01 -0.250327D-01 0.357327D-01
16 -0.942310D-01 -0.574748D-01 -0.107477D+00 -0.267840D-01 0.625382D-02
17 -0.376225D-01 0.915905D-01 -0.155327D-01 0.872220D-02 0.630063D-02
18 -0.102850D+00 -0.271238D-01 0.890981D-01 -0.835567D-02 -0.190648D-02
19 -0.605536D-01 0.455254D-01 0.328299D-01 0.385767D-01 -0.464513D-01
20 0.200484D-01 0.941733D-01 0.361882D-02 -0.531227D-01 0.251756D-01
21 0.120728D-01 0.740496D-02 0.654900D-01 -0.177670D-01 0.149406D-01
22 0.422230D+00 0.345235D+00 -0.277520D+00 0.738382D-01 -0.304774D-01
23 0.266713D+00 -0.247897D+00 -0.640931D-01 -0.968157D-03 -0.356024D-01
24 -0.222637D+00 -0.679954D-01 -0.238536D+00 -0.549880D-01 0.157248D-01
25 -0.125275D-02 0.445892D-02 0.154146D-02 0.264517D-01 0.168408D-01
26 0.276610D-01 0.243358D-01 -0.504962D-02 0.358607D-01 -0.949366D-02
27 0.786120D-02 0.157107D-01 -0.255483D-01 -0.176758D-01 -0.869104D-02
6 7 8 9 10
6 0.230773D+01
7 -0.162092D-01 0.208651D+01
8 0.470092D-01 -0.440761D+00 0.147855D+01
9 0.610436D-01 0.347709D+00 0.733222D+00 0.176293D+01
10 0.169077D-01 0.556926D-01 0.106070D-01 0.229129D-02 0.214655D+01
11 -0.118582D+00 0.135550D-01 0.455211D-01 0.670222D-01 -0.244476D+00
12 -0.373072D-01 -0.357002D-02 0.293181D-01 -0.775048D-01 -0.635028D+00
13 -0.243323D-01 0.515143D-02 -0.108581D-02 0.212398D-02 -0.225336D-01
14 0.176629D-01 -0.364882D-01 0.245679D-01 -0.159233D-01 0.197612D-01
15 0.530485D-01 0.321356D-01 -0.132280D-01 0.202185D-01 -0.454263D-01
16 -0.915376D-02 0.212943D-01 0.202190D-01 -0.141251D-03 0.314364D-01
17 0.332732D-02 0.160347D-01 0.128945D-02 -0.747216D-03 0.116454D-01
18 0.416392D-02 0.105117D-01 0.992791D-02 -0.117697D-01 0.577848D-01
19 -0.198166D-01 0.787484D-02 0.479669D-02 -0.855751D-02 -0.266177D-01
20 0.173363D-01 -0.538901D-02 -0.776458D-02 0.580498D-02 0.704197D-02
21 -0.718034D-02 -0.607227D-02 -0.344394D-02 0.141896D-02 -0.110532D-01
22 -0.652867D-01 0.208348D-01 0.725546D-01 -0.621436D-01 0.955731D-01
23 0.147920D-02 0.606334D-01 0.306218D-01 -0.569457D-01 0.823751D-01
24 -0.140384D-01 -0.576179D-01 -0.642776D-01 0.191390D-01 -0.176315D-01
25 -0.193502D-01 -0.194981D-02 0.380904D-03 0.401185D-03 -0.285184D-02
26 -0.189055D-01 0.479877D-02 0.772238D-02 -0.517294D-02 0.396254D-02
27 -0.689629D-02 0.119815D-03 0.545335D-03 -0.185969D-02 0.212641D-02
11 12 13 14 15
11 0.240922D+01
12 -0.312582D+00 0.108528D+01
13 0.896325D-02 0.293168D-01 0.943650D+01
14 0.454246D-01 0.366963D-01 -0.151132D+01 0.990754D+01
15 0.113603D-01 0.802251D-01 0.120231D+01 0.234883D+01 0.104870D+02
16 0.148750D-01 0.530424D-01 -0.247010D+01 0.848151D-01 0.651526D+00
17 -0.113316D-01 0.139123D-01 0.765029D-01 -0.269309D+01 0.212558D+00
18 0.168654D-01 0.397581D-01 0.644665D+00 0.240566D+00 -0.102626D+01
19 0.803678D-02 -0.512807D-02 -0.244202D+01 -0.751336D+00 -0.230553D+00
20 0.525763D-02 -0.434394D-02 -0.761449D+00 -0.130518D+01 0.491416D+00
21 0.305647D-02 0.471756D-02 -0.204529D+00 0.424674D+00 -0.268859D+01
22 0.960455D-01 0.397781D-01 -0.465429D+01 0.164093D+01 -0.142469D+01
23 -0.982640D-02 0.126373D-01 0.163353D+01 -0.190671D+01 -0.311256D+01
24 -0.120698D-01 -0.535684D-01 -0.144975D+01 -0.315182D+01 -0.270907D+01
25 -0.135886D-02 -0.360477D-03 0.563971D-01 -0.532768D-01 0.164670D-03
26 0.358472D-02 0.836126D-02 0.236153D-01 0.329568D-01 0.743760D-02
27 0.179204D-02 0.154230D-02 -0.151021D-01 0.806530D-01 0.517236D-01
16 17 18 19 20
16 0.236499D+01
17 -0.450962D-01 0.266034D+01
18 -0.727032D+00 -0.198753D+00 0.760225D+00
19 0.113007D+00 0.667943D-03 0.144718D-01 0.234398D+01
20 0.514657D-02 -0.930028D-02 -0.150860D+00 0.870631D+00 0.102767D+01
21 0.187501D-01 -0.148610D+00 -0.602570D-01 0.203127D+00 -0.463382D+00
22 0.490774D-01 -0.338587D-01 0.109678D+00 0.436297D-01 -0.612247D-01
23 -0.307968D-01 -0.348290D-01 0.937136D-01 -0.102755D+00 0.540704D-01
24 0.126300D+00 0.110282D+00 0.219489D+00 0.106829D-01 0.104785D+00
25 0.113111D-01 0.300425D-02 0.112703D-02 -0.178774D-01 -0.216830D-01
26 0.205822D-02 -0.109726D-01 0.175707D-01 -0.291155D-01 0.115902D+00
27 -0.581462D-02 0.235632D-01 -0.144431D-01 0.294343D-02 -0.437490D-02
21 22 23 24 25
21 0.273647D+01
22 0.404264D-02 0.686341D+01
23 0.167246D+00 -0.121336D+01 0.325788D+01
24 -0.295675D-01 0.182444D+01 0.246826D+01 0.587737D+01
25 0.142790D-02 -0.291430D+01 -0.695364D+00 -0.158798D+00 0.284407D+01
26 -0.188578D-02 -0.815839D+00 -0.110771D+01 0.597111D+00 0.746998D+00
27 -0.224949D-01 -0.148305D+00 0.490269D+00 -0.307122D+01 0.173847D+00
26 27
26 0.943675D+00
27 -0.599467D+00 0.308919D+01
ICntrl= 100127.
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=F KAlg= 1 I1Cent= 0 FoldK=F
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1.
FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-10
PrismS was handed 134181472 working-precision words and 299 shell-pairs
LenC2 before Schwartz= 300 after= 300.
FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F
NIJTC = 6 NIJTAt= 0 NIJTCD= 0 NIJTT = 6
IJTBeg= 1 IJTEnd= 6 KLTBeg= 1 KLTEnd= 6
IPTBeg= 1 IPTEnd= 6 IPTBCv= 1 IPTECv= 6
IZTBeg= 1 IZTEnd= 6 IZTBCv= 1 IZTECv= 6
IWTBeg= 7 IWTEnd= 6 IWTBCv= 7 IWTECv= 6
INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 6
NCel replicated for PrismC: 1
CoulSu: NPrtUS= 1 ThrOK=F IAlg=1
Enter PrismC: JobTyp=22 DoJE=F Cont=F.
PrismC was handed 134181131 working-precision words and 299 shell-pairs
IPart= 0 NShTot= 44311 NShNF= 44311 NShFF= 0 NBatch= 1454 AvBLen= 30.5
Polarizability after L703:
1 2 3
1 0.249877D+02
2 0.154799D+00 0.271530D+02
3 -0.796707D+00 -0.795843D+00 0.245645D+02
Dipole Derivatives after L703:
1 2 3 4 5
1 -0.125187D+00 -0.343848D-01 -0.164094D-01 -0.546593D-02 0.896258D-01
2 -0.648463D-01 0.591163D-01 0.273626D-01 0.388254D-01 -0.109789D+00
3 0.201332D-01 0.152247D-01 0.433728D-01 0.147790D-01 -0.596595D-01
6 7 8 9 10
1 0.203779D-01 0.184044D-01 -0.534021D-01 0.432369D-01 0.139852D-01
2 -0.570129D-01 -0.392769D-01 -0.428771D-01 0.948326D-01 -0.724036D-02
3 0.440853D-01 0.276644D-01 0.923701D-01 -0.938086D-02 -0.384273D-01
11 12 13 14 15
1 -0.253238D-02 -0.738975D-01 0.492767D+00 0.147923D+00 -0.405866D-01
2 0.635125D-01 -0.403784D-01 0.159156D+00 0.546453D+00 -0.178968D+00
3 -0.305452D-01 -0.854549D-01 -0.697661D-01 -0.209259D+00 0.532465D+00
16 17 18 19 20
1 -0.499677D-01 -0.430939D-01 -0.761402D-01 -0.254945D-01 0.609171D-01
2 -0.397510D-01 -0.134149D-01 0.188977D-01 0.586976D-01 -0.100198D+00
3 -0.590353D-01 -0.257492D-01 -0.204239D+00 0.312058D-01 -0.239340D-01
21 22 23 24 25
1 0.464260D-01 -0.623532D+00 -0.247962D+00 0.158056D-01 0.304490D+00
2 -0.420447D-01 -0.223087D+00 -0.609881D+00 0.248232D+00 0.117522D+00
3 0.203411D-01 0.365656D-02 0.289255D+00 -0.587759D+00 0.697896D-01
26 27
1 0.829093D-01 0.811872D-01
2 0.207077D+00 -0.709212D-01
3 -0.477025D-01 0.246569D+00
Hessian after L703:
1 2 3 4 5
1 0.515627D+00
2 -0.848739D-02 0.609152D+00
3 0.323501D-02 -0.277129D-02 0.621497D+00
4 -0.981614D-01 0.961199D-01 0.357132D-01 0.107396D+00
5 0.967567D-01 -0.251066D+00 -0.734559D-01 -0.106708D+00 0.269029D+00
6 0.349713D-01 -0.743910D-01 -0.813463D-01 -0.392621D-01 0.810049D-01
7 -0.750218D-01 -0.572400D-01 0.469079D-01 0.439137D-02 0.108934D-01
8 -0.579480D-01 -0.201907D+00 0.124839D+00 -0.947405D-02 -0.196814D-01
9 0.476112D-01 0.124701D+00 -0.156448D+00 -0.425613D-02 -0.979412D-02
10 -0.793146D-01 -0.178560D-01 -0.824786D-01 0.477425D-02 0.225130D-02
11 -0.169344D-01 -0.653850D-01 -0.525059D-01 -0.108207D-01 -0.490285D-02
12 -0.849014D-01 -0.527241D-01 -0.294305D+00 -0.307041D-02 -0.108899D-03
13 -0.224054D+00 0.486642D-02 -0.136142D-01 -0.164109D-01 -0.359776D-02
14 -0.410867D-02 -0.895872D-01 -0.515645D-02 0.345698D-01 0.225400D-02
15 -0.717368D-02 -0.654001D-02 -0.897493D-01 0.122542D-01 0.229707D-02
16 -0.132580D-01 -0.918369D-02 -0.335526D-01 0.200012D-02 0.642493D-03
17 0.827098D-03 0.206741D-02 -0.299040D-02 -0.551040D-03 0.318190D-03
18 0.125435D-02 -0.148665D-02 0.265012D-02 -0.262961D-04 0.433621D-03
19 -0.158300D-01 0.301235D-01 0.125704D-01 -0.725259D-02 -0.112884D-02
20 -0.249782D-02 0.580005D-02 0.686747D-03 -0.159801D-02 0.121857D-02
21 -0.161435D-02 0.493017D-03 0.171466D-02 -0.131031D-03 0.810328D-03
22 -0.118847D-01 -0.352759D-01 0.321386D-01 0.384648D-02 0.826708D-04
23 -0.738884D-02 -0.115081D-01 0.129400D-01 -0.162252D-03 0.307921D-02
24 0.738974D-02 0.127805D-01 -0.432591D-02 -0.187572D-02 -0.633548D-03
25 0.189765D-02 -0.306685D-02 -0.919628D-03 -0.582913D-03 0.807869D-03
26 -0.218606D-03 0.243341D-02 -0.158604D-02 -0.137585D-02 -0.248578D-03
27 -0.772082D-03 -0.615372D-04 0.312926D-03 0.654349D-03 -0.553375D-03
6 7 8 9 10
6 0.803947D-01
7 -0.102120D-01 0.772204D-01
8 0.186654D-01 0.639269D-01 0.214995D+00
9 0.740777D-02 -0.535696D-01 -0.137715D+00 0.164602D+00
10 0.143847D-01 0.311999D-02 0.325082D-02 0.103207D-01 0.866611D-01
11 -0.277605D-01 0.986414D-02 0.652200D-02 0.241056D-01 0.188113D-01
12 -0.776633D-02 -0.655262D-02 -0.594742D-02 -0.162168D-01 0.926767D-01
13 -0.463767D-03 -0.212176D-02 0.164071D-02 -0.171169D-02 -0.137472D-01
14 0.148293D-02 -0.263413D-01 -0.218544D-02 -0.153207D-02 -0.723641D-02
15 0.311348D-03 0.224099D-01 0.669145D-03 -0.655034D-03 -0.372393D-01
16 0.211871D-03 0.120861D-02 -0.213017D-03 0.454957D-03 -0.755608D-02
17 0.880962D-03 0.432364D-03 0.154412D-04 -0.111516D-03 -0.987798D-03
18 0.136529D-03 -0.120380D-02 -0.327074D-03 -0.613059D-04 0.673886D-03
19 -0.240056D-03 0.132344D-02 -0.343183D-03 0.161573D-03 0.188024D-02
20 -0.530722D-04 0.906679D-03 0.190574D-03 -0.131067D-03 0.118464D-03
21 0.128927D-02 0.149420D-03 -0.124928D-03 -0.535137D-04 0.298781D-03
22 -0.272273D-03 -0.964044D-02 -0.162277D-02 0.953733D-03 0.441486D-02
23 0.459934D-04 -0.334842D-02 0.120592D-02 0.541105D-03 0.186027D-02
24 -0.502777D-03 0.218176D-02 -0.113552D-04 0.163568D-02 0.145713D-02
25 0.882449D-03 -0.479803D-03 0.782612D-03 0.352326D-04 -0.232626D-03
26 0.124399D-03 0.906233D-03 0.844135D-03 -0.645444D-04 -0.211903D-03
27 0.757502D-04 -0.110940D-03 -0.485779D-04 -0.210823D-03 -0.940513D-04
11 12 13 14 15
11 0.633186D-01
12 0.574180D-01 0.314629D+00
13 -0.115534D-02 0.156476D-02 0.534254D+00
14 -0.405536D-03 0.118053D-02 -0.572447D-01 0.609055D+00
15 -0.142703D-02 0.241428D-03 0.199264D-01 0.681852D-01 0.591254D+00
16 -0.507854D-03 0.355723D-03 -0.882022D-01 -0.178471D-01 -0.826275D-01
17 0.114903D-02 0.715215D-03 -0.167821D-01 -0.736667D-01 -0.590450D-01
18 0.873324D-04 0.139183D-02 -0.827350D-01 -0.558022D-01 -0.262763D+00
19 0.755662D-04 -0.339783D-03 -0.104990D+00 0.103610D+00 0.368738D-01
20 0.244212D-04 0.297155D-03 0.984719D-01 -0.244347D+00 -0.780856D-01
21 0.856739D-03 0.408820D-03 0.391898D-01 -0.882048D-01 -0.897921D-01
22 0.760638D-03 0.412657D-03 -0.874486D-01 -0.903620D-02 0.362432D-01
23 -0.104821D-03 -0.881517D-03 -0.413122D-01 -0.169376D+00 0.873848D-01
24 -0.317643D-03 0.183314D-02 0.463965D-01 0.447965D-01 -0.152381D+00
25 -0.933358D-04 -0.145618D-03 0.272086D-02 -0.163659D-01 -0.666975D-03
26 -0.215814D-03 0.510333D-04 0.151131D-01 -0.317414D-01 -0.134385D-01
27 -0.456581D-03 -0.215813D-03 -0.855282D-02 0.350503D-01 0.353369D-02
16 17 18 19 20
16 0.929872D-01
17 0.234829D-01 0.727171D-01
18 0.866898D-01 0.503976D-01 0.292846D+00
19 0.635699D-02 -0.109999D-01 -0.498990D-02 0.112220D+00
20 0.363788D-02 -0.426780D-02 -0.303550D-02 -0.104663D+00 0.274940D+00
21 0.136694D-01 -0.266282D-01 -0.865580D-02 -0.436403D-01 0.776751D-01
22 0.689635D-02 0.421559D-02 -0.426021D-03 0.608415D-02 0.738165D-02
23 -0.926289D-03 -0.812725D-03 0.108961D-01 -0.139041D-01 -0.309367D-01
24 0.155927D-01 0.360549D-01 -0.259132D-01 -0.193382D-02 -0.155095D-02
25 -0.432928D-03 0.362832D-03 0.762972D-03 0.207707D-03 -0.175829D-02
26 0.914582D-03 0.248007D-02 -0.116323D-02 -0.277105D-02 -0.262304D-02
27 -0.794319D-03 0.726485D-03 0.369062D-03 0.153815D-02 0.419718D-02
21 22 23 24 25
21 0.914366D-01
22 -0.859315D-02 0.169970D+00
23 0.292712D-01 -0.104724D+00 0.591503D+00
24 0.615432D-02 -0.140744D+00 0.131479D-01 0.255637D+00
25 0.671409D-03 -0.822377D-01 0.169906D+00 0.715362D-01 0.791397D-01
26 0.585146D-02 0.138218D+00 -0.383050D+00 -0.104266D+00 -0.150575D+00
27 -0.250224D-02 0.802878D-01 -0.153346D+00 -0.821371D-01 -0.721561D-01
26 27
26 0.412121D+00
27 0.114492D+00 0.807746D-01
FrcOut:
IF = 943 IFX = 976 IFXYZ = 1003
IFFX = 1030 IFFFX = 1408 IFLen = 33
IFFLen= 378 IFFFLn= 0 IEDerv= 1408
LEDerv= 1349 IFroze= 2761 ICStrt= 9481
DipoleDeriv =-1.25186723D-01-6.48462916D-02 2.01332446D-02
-3.43847753D-02 5.91162953D-02 1.52247309D-02
-1.64093650D-02 2.73626272D-02 4.33728255D-02
-5.46593499D-03 3.88254480D-02 1.47789813D-02
8.96257667D-02-1.09788771D-01-5.96595333D-02
2.03779141D-02-5.70129234D-02 4.40853351D-02
1.84044380D-02-3.92768685D-02 2.76644481D-02
-5.34021118D-02-4.28770655D-02 9.23701108D-02
4.32368938D-02 9.48326362D-02-9.38086405D-03
1.39851620D-02-7.24035583D-03-3.84272515D-02
-2.53238282D-03 6.35124873D-02-3.05452199D-02
-7.38974948D-02-4.03783655D-02-8.54549155D-02
4.92766857D-01 1.59156365D-01-6.97661365D-02
1.47923459D-01 5.46453417D-01-2.09259348D-01
-4.05865702D-02-1.78967714D-01 5.32464693D-01
-4.99676595D-02-3.97510460D-02-5.90352589D-02
-4.30938543D-02-1.34149150D-02-2.57492315D-02
-7.61401911D-02 1.88976793D-02-2.04238780D-01
-2.54945346D-02 5.86976177D-02 3.12058200D-02
6.09170957D-02-1.00197803D-01-2.39339945D-02
4.64259888D-02-4.20446845D-02 2.03411319D-02
-6.23531522D-01-2.23087117D-01 3.65656078D-03
-2.47962452D-01-6.09880897D-01 2.89254972D-01
1.58056275D-02 2.48231991D-01-5.87758509D-01
3.04489917D-01 1.17522248D-01 6.97895920D-02
8.29092558D-02 2.07077252D-01-4.77024861D-02
8.11871969D-02-7.09212464D-02 2.46569083D-01
VibFq2-Diag1: N= 27 IV= 10 MDV= 134205416 NE2= 4970570
Full mass-weighted force constant matrix:
Low frequencies --- -5.2178 -0.0012 -0.0011 0.0010 0.5479 3.7898
Low frequencies --- 284.0846 328.7273 429.0821
OrtVCM: Ph=1 IPass= 1 DotMx1= 0.00D+00
OrtVCM: IS= 1 I= 1 IndO= 1 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 5.89D-01 ElMax1N= 5.89D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 0.00D+00
OrtVCM: IS= 1 I= 2 IndO= 2 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 5.89D-01 ElMax1N= 5.89D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 0.00D+00
OrtVCM: IS= 1 I= 3 IndO= 3 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 5.89D-01 ElMax1N= 5.89D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 7.42D-17
OrtVCM: IS= 1 I= 4 IndO= 4 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 3.80D-01 ElMax1N= 3.80D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 1.04D-15
OrtVCM: IS= 1 I= 5 IndO= 5 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.79D-01 ElMax1N= 4.79D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 1.44D-16
OrtVCM: IS= 1 I= 6 IndO= 6 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.58D-01 ElMax1N= 4.58D-01
OrtVCM: Ph=1 IPass= 1 DotMx1= 5.11D-01
OrtVCM: Ph=1 IPass= 2 DotMx1= 2.09D-16
OrtVCM: IS= 1 I= 1 IndO= 7 Dot= 6.78D-01 DotN= 6.78D-01 ElMax1= 6.78D-01 ElMax1N= 6.78D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 1.28D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 2 DotMx2= 4.45D-17
OrtVCM: IS= 1 I= 2 IndO= 8 Dot= 4.03D-01 DotN= 4.03D-01 ElMax1= 4.03D-01 ElMax1N= 4.03D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 9.21D-02
OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 2 DotMx2= 3.36D-17
OrtVCM: IS= 1 I= 3 IndO= 9 Dot= 3.70D-01 DotN= 3.70D-01 ElMax1= 3.70D-01 ElMax1N= 3.70D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 1.30D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 2 DotMx2= 2.89D-17
OrtVCM: IS= 1 I= 4 IndO= 10 Dot= 9.25D-01 DotN= 9.25D-01 ElMax1= 9.25D-01 ElMax1N= 9.25D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 3.33D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 2 DotMx2= 9.52D-17
OrtVCM: IS= 1 I= 5 IndO= 11 Dot= 8.00D-01 DotN= 8.00D-01 ElMax1= 8.00D-01 ElMax1N= 8.00D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 3.66D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 2 DotMx2= 5.95D-17
OrtVCM: IS= 1 I= 6 IndO= 12 Dot= 7.10D-01 DotN= 7.10D-01 ElMax1= 7.10D-01 ElMax1N= 7.10D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 1 DotMx2= 1.61D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 2 DotMx2= 6.58D-17
OrtVCM: IS= 1 I= 7 IndO= 13 Dot= 8.59D-01 DotN= 8.59D-01 ElMax1= 8.59D-01 ElMax1N= 8.59D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 1 DotMx2= 3.12D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 2 DotMx2= 9.15D-17
OrtVCM: IS= 1 I= 8 IndO= 14 Dot= 7.53D-01 DotN= 7.53D-01 ElMax1= 7.53D-01 ElMax1N= 7.53D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 1 DotMx2= 3.50D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 2 DotMx2= 5.82D-17
OrtVCM: IS= 1 I= 9 IndO= 15 Dot= 7.12D-01 DotN= 7.12D-01 ElMax1= 7.12D-01 ElMax1N= 7.12D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 1 DotMx2= 1.27D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 2 DotMx2= 4.00D-17
OrtVCM: IS= 1 I= 10 IndO= 16 Dot= 8.54D-01 DotN= 8.54D-01 ElMax1= 8.54D-01 ElMax1N= 8.54D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 1 DotMx2= 3.26D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 2 DotMx2= 8.59D-17
OrtVCM: IS= 1 I= 11 IndO= 17 Dot= 5.68D-01 DotN= 5.68D-01 ElMax1= 5.68D-01 ElMax1N= 5.68D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 1 DotMx2= 3.55D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 2 DotMx2= 1.33D-16
OrtVCM: IS= 1 I= 12 IndO= 18 Dot= 5.21D-01 DotN= 5.21D-01 ElMax1= 5.21D-01 ElMax1N= 5.21D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 1 DotMx2= 3.75D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 2 DotMx2= 1.32D-16
OrtVCM: IS= 1 I= 13 IndO= 19 Dot= 2.68D-01 DotN= 2.68D-01 ElMax1= 2.89D-01 ElMax1N= 2.89D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 1 DotMx2= 2.49D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 2 DotMx2= 7.17D-17
OrtVCM: IS= 1 I= 14 IndO= 20 Dot= 3.93D-01 DotN= 3.93D-01 ElMax1= 3.93D-01 ElMax1N= 3.93D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 1 DotMx2= 3.01D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 2 DotMx2= 7.39D-17
OrtVCM: IS= 1 I= 15 IndO= 21 Dot= 2.81D-01 DotN= 2.81D-01 ElMax1= 2.81D-01 ElMax1N= 2.81D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 16 IPass= 1 DotMx2= 5.60D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 16 IPass= 2 DotMx2= 1.57D-16
OrtVCM: IS= 1 I= 16 IndO= 22 Dot= 1.02D-01 DotN= 1.02D-01 ElMax1= 2.00D-01 ElMax1N= 2.00D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 17 IPass= 1 DotMx2= 3.60D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 17 IPass= 2 DotMx2= 7.14D-17
OrtVCM: IS= 1 I= 17 IndO= 23 Dot= 5.64D-01 DotN= 5.64D-01 ElMax1= 5.64D-01 ElMax1N= 5.64D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 18 IPass= 1 DotMx2= 2.48D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 18 IPass= 2 DotMx2= 1.70D-17
OrtVCM: IS= 1 I= 18 IndO= 24 Dot= 8.33D-01 DotN= 8.33D-01 ElMax1= 8.33D-01 ElMax1N= 8.33D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 19 IPass= 1 DotMx2= 5.25D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 19 IPass= 2 DotMx2= 1.41D-16
OrtVCM: IS= 1 I= 19 IndO= 25 Dot= 5.22D-02 DotN= 5.22D-02 ElMax1= 1.54D-01 ElMax1N= 1.54D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 20 IPass= 1 DotMx2= 1.92D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 20 IPass= 2 DotMx2= 2.17D-17
OrtVCM: IS= 1 I= 20 IndO= 26 Dot= 8.54D-01 DotN= 8.54D-01 ElMax1= 8.54D-01 ElMax1N= 8.54D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 21 IPass= 1 DotMx2= 5.09D-01
OrtVCM: Ph=2 NNew= 0 IAdd= 21 IPass= 2 DotMx2= 1.01D-16
OrtVCM: IS= 1 I= 21 IndO= 0 Dot= 2.15D-31 DotN= 2.15D-31 ElMax1= 2.22D-16 ElMax1N= 2.22D-16
SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 0 NDo= 21 NNew= 20
OrtVCM: Ph=1 IPass= 1 DotMx1= 5.89D-01
OrtVCM: Ph=1 IPass= 2 DotMx1= 8.64D-17
OrtVCM: IS= 1 I= 1 IndO= 27 Dot= 8.08D-03 DotN= 8.08D-03 ElMax1= 7.63D-02 ElMax1N= 7.63D-02
SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 21 NDo= 1 NNew= 1
VibFq2-Diag2: N= 21 IV= 10 MDV= 134205416 NE2= 6390733
Dipole derivatives wrt mode 1: -2.44609D+00 1.88481D-01 -1.85725D+00
Vibrational polarizability contributions from mode 1 1.9951859 0.0118460 1.1502170
Vibrational hyperpolarizability contributions from mode 1 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 2: -9.27021D+00 -3.33898D+00 -5.38834D+00
Vibrational polarizability contributions from mode 2 21.4013313 2.7764468 7.2305478
Vibrational hyperpolarizability contributions from mode 2 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 3: 3.70345D+00 1.02137D-01 1.93527D+00
Vibrational polarizability contributions from mode 3 2.0047778 0.0015248 0.5474377
Vibrational hyperpolarizability contributions from mode 3 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 4: -1.56749D-01 2.94742D-01 -1.72275D+00
Vibrational polarizability contributions from mode 4 0.0009644 0.0034097 0.1164850
Vibrational hyperpolarizability contributions from mode 4 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 5: 9.34163D-01 2.15009D+00 -2.07501D+00
Vibrational polarizability contributions from mode 5 0.0276814 0.1466417 0.1365785
Vibrational hyperpolarizability contributions from mode 5 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 6: 1.86942D+00 5.57650D+00 -4.84076D+00
Vibrational polarizability contributions from mode 6 0.0780736 0.6947232 0.5234982
Vibrational hyperpolarizability contributions from mode 6 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 7: 4.36384D+00 5.16400D+00 -4.12566D+00
Vibrational polarizability contributions from mode 7 0.4097215 0.5737521 0.3662168
Vibrational hyperpolarizability contributions from mode 7 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 8: -8.81789D-01 6.45808D-01 -2.06694D+00
Vibrational polarizability contributions from mode 8 0.0152134 0.0081602 0.0835891
Vibrational hyperpolarizability contributions from mode 8 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 9: 1.55687D+00 1.59977D+00 -2.27685D+00
Vibrational polarizability contributions from mode 9 0.0370946 0.0391668 0.0793369
Vibrational hyperpolarizability contributions from mode 9 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 10: 8.30945D-01 6.46304D-01 -1.86458D+00
Vibrational polarizability contributions from mode 10 0.0092600 0.0056020 0.0466264
Vibrational hyperpolarizability contributions from mode 10 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 11: 1.58545D+00 3.23050D+00 -3.20390D+00
Vibrational polarizability contributions from mode 11 0.0322149 0.1337500 0.1315560
Vibrational hyperpolarizability contributions from mode 11 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 12: 4.28914D+00 2.57517D+00 -2.28796D+00
Vibrational polarizability contributions from mode 12 0.2275586 0.0820285 0.0647512
Vibrational hyperpolarizability contributions from mode 12 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 13: 2.12697D-01 2.31505D+00 1.23736D+00
Vibrational polarizability contributions from mode 13 0.0005033 0.0596257 0.0170336
Vibrational hyperpolarizability contributions from mode 13 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 14: 1.78435D-01 -1.10402D+00 8.79751D-01
Vibrational polarizability contributions from mode 14 0.0003520 0.0134757 0.0085570
Vibrational hyperpolarizability contributions from mode 14 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 15: -2.42376D-01 3.13762D-01 -3.69577D-01
Vibrational polarizability contributions from mode 15 0.0006297 0.0010553 0.0014642
Vibrational hyperpolarizability contributions from mode 15 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 16: -4.07408D+00 1.22235D+00 -6.59880D+00
Vibrational polarizability contributions from mode 16 0.0471960 0.0042486 0.1238162
Vibrational hyperpolarizability contributions from mode 16 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 17: 3.30822D+00 -3.85825D-01 -1.13283D+00
Vibrational polarizability contributions from mode 17 0.0305760 0.0004159 0.0035853
Vibrational hyperpolarizability contributions from mode 17 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 18: 1.34312D+00 -8.40736D-01 -1.92371D+00
Vibrational polarizability contributions from mode 18 0.0048188 0.0018881 0.0098852
Vibrational hyperpolarizability contributions from mode 18 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 19: 1.30312D+00 -6.55775D+00 -5.98205D-01
Vibrational polarizability contributions from mode 19 0.0044848 0.1135769 0.0009451
Vibrational hyperpolarizability contributions from mode 19 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 20: -1.16012D-01 -1.23251D+00 -4.84440D+00
Vibrational polarizability contributions from mode 20 0.0000351 0.0039595 0.0611706
Vibrational hyperpolarizability contributions from mode 20 0.0000000 0.0000000 0.0000000
Dipole derivatives wrt mode 21: -3.13221D-01 4.27589D+00 6.85930D-03
Vibrational polarizability contributions from mode 21 0.0001856 0.0345886 0.0000001
Vibrational hyperpolarizability contributions from mode 21 0.0000000 0.0000000 0.0000000
Diagonal vibrational polarizability:
26.3278587 4.7098862 10.7032978
NorSel: MapVib= 1 2 3 4 5 6 7 8 9 10
NorSel: MapVib= 11 12 13 14 15 16 17 18 19 20
NorSel: MapVib= 21
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 4 5
A A A A A
Frequencies --- 284.0845 328.7272 429.0821 828.0435 921.0750
Reduced masses --- 1.0776 1.1163 2.7393 1.0810 2.2306
Force constants --- 0.0512 0.0711 0.2971 0.4367 1.1150
IR Intensities --- 9.4683 126.1197 17.4713 3.0793 9.8012
Coord Atom Element:
1 1 6 0.00190 0.01734 0.13966 -0.00122 0.17693
2 1 6 0.00743 0.03760 0.10877 0.02792 0.09716
3 1 6 0.00126 -0.00344 -0.09642 0.03283 -0.08064
1 2 1 -0.03347 0.10361 0.31864 -0.42524 -0.04818
2 2 1 -0.18795 0.11876 0.24996 -0.11345 -0.10759
3 2 1 0.48210 -0.09529 -0.23150 -0.17675 0.15213
1 3 1 0.01929 -0.04989 -0.31302 0.02089 0.83847
2 3 1 -0.35505 0.15427 0.18339 -0.11758 -0.02592
3 3 1 -0.42561 0.10188 -0.22602 -0.13152 0.08881
1 4 1 0.03037 -0.02587 0.40044 0.44430 -0.09480
2 4 1 0.51413 -0.04406 0.28501 -0.12540 -0.15365
3 4 1 -0.11868 0.02925 -0.22688 -0.09811 0.07681
1 5 6 -0.00060 0.02118 0.11868 -0.00371 -0.10062
2 5 6 0.03586 -0.04972 -0.09053 0.04373 0.08820
3 5 6 0.04597 -0.02394 0.11349 0.05030 -0.08292
1 6 1 -0.03258 0.03486 0.16159 0.40551 -0.23747
2 6 1 0.11268 -0.13065 -0.00849 -0.28454 -0.04376
3 6 1 0.04252 -0.01041 0.07921 -0.03867 0.00513
1 7 1 0.02354 -0.00732 0.16286 -0.39458 -0.22428
2 7 1 0.02100 -0.03396 -0.06487 -0.02271 -0.00489
3 7 1 0.12089 -0.10497 0.10378 -0.31011 -0.00502
1 8 8 0.01158 0.01925 -0.23957 -0.00040 -0.07278
2 8 8 -0.03610 0.01529 -0.05045 -0.01391 -0.11441
3 8 8 -0.02603 0.05293 -0.00044 -0.00740 0.10186
1 9 1 -0.20631 -0.81946 -0.00435 0.01419 0.01273
2 9 1 -0.04732 -0.16269 -0.06157 0.03138 -0.05535
3 9 1 -0.25035 -0.43442 0.30519 -0.11716 0.01306
6 7 8 9 10
A A A A A
Frequencies --- 1097.5454 1118.3829 1172.7854 1326.0610 1416.5520
Reduced masses --- 1.3015 3.6056 1.7482 1.2909 1.2273
Force constants --- 0.9237 2.6571 1.4167 1.3374 1.4510
IR Intensities --- 58.0251 62.7310 5.4668 10.1671 4.5849
Coord Atom Element:
1 1 6 0.05622 -0.19433 0.04217 -0.01521 -0.02473
2 1 6 -0.08830 0.00928 -0.03127 0.08911 0.02492
3 1 6 0.01201 -0.04821 0.11832 0.07333 -0.03383
1 2 1 0.44059 -0.28585 0.02493 -0.33846 0.07773
2 2 1 0.12902 -0.05317 0.08122 -0.02574 0.02118
3 2 1 -0.04272 0.03329 -0.21237 -0.08282 0.07812
1 3 1 -0.28028 -0.10209 -0.34694 0.08627 0.17926
2 3 1 0.07963 0.01638 -0.06720 -0.12252 -0.04323
3 3 1 0.04107 0.01414 -0.13011 -0.12918 -0.01549
1 4 1 0.03463 -0.43834 0.49158 0.30040 -0.01479
2 4 1 0.15630 -0.03186 0.12404 -0.11717 -0.11465
3 4 1 -0.03038 0.03893 -0.08510 0.00085 -0.00552
1 5 6 -0.07584 0.28790 -0.06575 0.01036 -0.02825
2 5 6 0.07618 0.18033 0.05168 -0.09371 -0.10364
3 5 6 0.00504 -0.11133 -0.18435 -0.05236 0.00496
1 6 1 -0.04227 0.40662 0.01830 -0.44181 0.48199
2 6 1 -0.21908 0.08028 0.50407 -0.12466 0.41228
3 6 1 0.05345 -0.11421 -0.31483 0.13094 -0.30720
1 7 1 0.05566 0.40923 -0.02022 0.56105 0.00327
2 7 1 0.27239 0.27106 -0.05607 0.17849 -0.17051
3 7 1 -0.34579 -0.22855 0.17686 -0.05050 0.19638
1 8 8 -0.01640 -0.07419 0.01451 -0.01685 -0.02120
2 8 8 -0.03459 -0.15766 -0.04242 0.00583 0.03313
3 8 8 0.03864 0.14063 0.07103 0.00999 0.05361
1 9 1 0.28558 0.07383 -0.11725 0.15770 0.23979
2 9 1 0.27490 -0.03809 -0.15588 0.17380 0.30651
3 9 1 -0.49193 -0.07596 0.22446 -0.27760 -0.45349
11 12 13 14 15
A A A A A
Frequencies --- 1449.0714 1474.9944 1555.2851 1560.1490 1584.4406
Reduced masses --- 1.2094 1.3373 1.0462 1.0476 1.0949
Force constants --- 1.4962 1.7142 1.4911 1.5024 1.6194
IR Intensities --- 23.2147 30.2630 6.9358 2.0247 0.2938
Coord Atom Element:
1 1 6 0.07797 -0.13007 0.01104 -0.01442 0.00416
2 1 6 -0.00568 -0.03407 -0.03301 0.03597 -0.01405
3 1 6 0.02041 0.01756 -0.03882 -0.03178 0.01100
1 2 1 -0.24802 0.38354 -0.31927 0.18971 -0.10555
2 2 1 -0.11514 0.23757 -0.29559 -0.09554 0.02548
3 2 1 -0.10663 -0.04057 0.27562 0.57033 -0.22913
1 3 1 -0.36966 0.41019 -0.06619 -0.28193 0.13598
2 3 1 0.01628 -0.11709 0.46892 0.08858 -0.02766
3 3 1 -0.15267 0.15933 0.52842 -0.06929 0.05328
1 4 1 -0.30217 0.41365 0.24059 0.25506 -0.10810
2 4 1 -0.00740 0.12290 0.34820 -0.55412 0.24087
3 4 1 0.14514 -0.20672 -0.19081 0.00864 -0.00778
1 5 6 0.08308 0.09416 0.00181 0.03275 0.04845
2 5 6 0.00839 0.02647 -0.01738 0.00122 -0.05504
3 5 6 -0.04973 -0.03738 -0.01934 0.00026 0.04642
1 6 1 -0.27983 -0.26152 -0.02010 -0.20178 -0.29933
2 6 1 -0.09801 -0.14647 0.00293 0.19781 0.57641
3 6 1 0.10694 0.14031 -0.01661 0.03653 0.02107
1 7 1 -0.41539 -0.30156 0.03073 -0.17141 -0.25747
2 7 1 -0.37089 -0.26308 -0.03355 -0.00777 0.04194
3 7 1 0.29310 0.19418 0.05411 -0.22532 -0.58729
1 8 8 -0.02819 -0.01688 -0.00358 -0.00065 -0.00041
2 8 8 0.02239 0.01129 0.00425 -0.00406 -0.00288
3 8 8 0.02089 0.00643 0.00628 0.00246 0.00535
1 9 1 0.14485 0.05117 0.03807 0.00235 0.01470
2 9 1 0.18750 0.07746 0.04155 -0.00742 0.01134
3 9 1 -0.26834 -0.11274 -0.05797 0.01534 -0.01873
16 17 18 19 20
A A A A A
Frequencies --- 3076.4002 3103.6326 3174.0453 3192.0991 3213.1832
Reduced masses --- 1.0699 1.0370 1.0979 1.1011 1.1037
Force constants --- 5.9658 5.8854 6.5168 6.6107 6.7136
IR Intensities --- 61.6364 12.3765 6.2115 45.0600 25.0008
Coord Atom Element:
1 1 6 -0.00087 0.05017 -0.00049 0.00379 -0.00490
2 1 6 -0.00067 -0.00379 0.05099 -0.07664 -0.00829
3 1 6 0.00585 -0.00978 0.00845 0.01548 -0.09115
1 2 1 0.01801 -0.27279 0.16610 -0.24168 -0.11198
2 2 1 -0.03733 0.56884 -0.33404 0.47653 0.22466
3 2 1 -0.01171 0.20876 -0.12620 0.18472 0.06697
1 3 1 0.01041 -0.15740 -0.09619 0.18373 -0.11520
2 3 1 0.04428 -0.42522 -0.24279 0.45355 -0.30049
3 3 1 -0.03620 0.34953 0.21329 -0.38785 0.23381
1 4 1 -0.00717 -0.14609 -0.06698 0.00596 0.28220
2 4 1 -0.00551 -0.09756 -0.03035 -0.01286 0.17224
3 4 1 -0.02234 -0.44057 -0.19066 0.01420 0.78956
1 5 6 -0.03805 -0.00476 0.02253 0.01532 0.00262
2 5 6 0.00092 0.00142 -0.06010 -0.04010 -0.01241
3 5 6 -0.06449 -0.00179 -0.03741 -0.02275 -0.01253
1 6 1 0.32729 0.01542 0.07799 0.04623 0.03703
2 6 1 0.20339 0.00904 0.03543 0.02267 0.02072
3 6 1 0.87589 0.03495 0.18528 0.10983 0.08837
1 7 1 0.10231 0.01732 -0.33857 -0.22076 -0.06589
2 7 1 -0.22941 -0.03229 0.67763 0.43627 0.12809
3 7 1 -0.09868 -0.01215 0.25591 0.16638 0.04975
1 8 8 0.00078 0.00018 -0.00075 -0.00062 0.00000
2 8 8 0.00103 0.00003 0.00096 0.00114 0.00006
3 8 8 -0.00064 -0.00023 0.00100 0.00042 0.00054
1 9 1 0.00011 -0.00009 0.00719 0.00873 0.00102
2 9 1 0.00529 0.00507 -0.01262 -0.00429 0.00014
3 9 1 0.00136 0.00080 -0.00872 -0.00735 -0.00255
21
A
Frequencies --- 3771.6118
Reduced masses --- 1.0662
Force constants --- 8.9361
IR Intensities --- 18.3814
Coord Atom Element:
1 1 6 -0.00036
2 1 6 0.00055
3 1 6 0.00001
1 2 1 -0.00053
2 2 1 -0.00372
3 2 1 -0.00107
1 3 1 0.00220
2 3 1 0.00196
3 3 1 -0.00131
1 4 1 -0.00028
2 4 1 -0.00047
3 4 1 0.00010
1 5 6 0.00204
2 5 6 -0.00149
3 5 6 -0.00237
1 6 1 0.00156
2 6 1 0.00363
3 6 1 -0.00235
1 7 1 -0.00795
2 7 1 0.01410
3 7 1 0.00897
1 8 8 0.02174
2 8 8 -0.05578
3 8 8 -0.01740
1 9 1 -0.35996
2 9 1 0.88100
3 9 1 0.29997
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 -- 284.0845 328.7272 429.0821
Red. masses -- 1.0776 1.1163 2.7393
Frc consts -- 0.0512 0.0711 0.2971
IR Inten -- 9.4683 126.1197 17.4713
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.01 0.00 0.02 0.04 0.00 0.14 0.11 -0.10
2 1 -0.03 -0.19 0.48 0.10 0.12 -0.10 0.32 0.25 -0.23
3 1 0.02 -0.36 -0.43 -0.05 0.15 0.10 -0.31 0.18 -0.23
4 1 0.03 0.51 -0.12 -0.03 -0.04 0.03 0.40 0.29 -0.23
5 6 0.00 0.04 0.05 0.02 -0.05 -0.02 0.12 -0.09 0.11
6 1 -0.03 0.11 0.04 0.03 -0.13 -0.01 0.16 -0.01 0.08
7 1 0.02 0.02 0.12 -0.01 -0.03 -0.10 0.16 -0.06 0.10
8 8 0.01 -0.04 -0.03 0.02 0.02 0.05 -0.24 -0.05 0.00
9 1 -0.21 -0.05 -0.25 -0.82 -0.16 -0.43 0.00 -0.06 0.31
4 5 6
A A A
Frequencies -- 828.0435 921.0750 1097.5454
Red. masses -- 1.0810 2.2306 1.3015
Frc consts -- 0.4367 1.1150 0.9237
IR Inten -- 3.0793 9.8012 58.0251
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.03 0.03 0.18 0.10 -0.08 0.06 -0.09 0.01
2 1 -0.43 -0.11 -0.18 -0.05 -0.11 0.15 0.44 0.13 -0.04
3 1 0.02 -0.12 -0.13 0.84 -0.03 0.09 -0.28 0.08 0.04
4 1 0.44 -0.13 -0.10 -0.09 -0.15 0.08 0.03 0.16 -0.03
5 6 0.00 0.04 0.05 -0.10 0.09 -0.08 -0.08 0.08 0.01
6 1 0.41 -0.28 -0.04 -0.24 -0.04 0.01 -0.04 -0.22 0.05
7 1 -0.39 -0.02 -0.31 -0.22 0.00 -0.01 0.06 0.27 -0.35
8 8 0.00 -0.01 -0.01 -0.07 -0.11 0.10 -0.02 -0.03 0.04
9 1 0.01 0.03 -0.12 0.01 -0.06 0.01 0.29 0.27 -0.49
7 8 9
A A A
Frequencies -- 1118.3829 1172.7854 1326.0610
Red. masses -- 3.6056 1.7482 1.2909
Frc consts -- 2.6571 1.4167 1.3374
IR Inten -- 62.7310 5.4668 10.1671
Atom AN X Y Z X Y Z X Y Z
1 6 -0.19 0.01 -0.05 0.04 -0.03 0.12 -0.02 0.09 0.07
2 1 -0.29 -0.05 0.03 0.02 0.08 -0.21 -0.34 -0.03 -0.08
3 1 -0.10 0.02 0.01 -0.35 -0.07 -0.13 0.09 -0.12 -0.13
4 1 -0.44 -0.03 0.04 0.49 0.12 -0.09 0.30 -0.12 0.00
5 6 0.29 0.18 -0.11 -0.07 0.05 -0.18 0.01 -0.09 -0.05
6 1 0.41 0.08 -0.11 0.02 0.50 -0.31 -0.44 -0.12 0.13
7 1 0.41 0.27 -0.23 -0.02 -0.06 0.18 0.56 0.18 -0.05
8 8 -0.07 -0.16 0.14 0.01 -0.04 0.07 -0.02 0.01 0.01
9 1 0.07 -0.04 -0.08 -0.12 -0.16 0.22 0.16 0.17 -0.28
10 11 12
A A A
Frequencies -- 1416.5520 1449.0714 1474.9944
Red. masses -- 1.2273 1.2094 1.3373
Frc consts -- 1.4510 1.4962 1.7142
IR Inten -- 4.5849 23.2147 30.2630
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.02 -0.03 0.08 -0.01 0.02 -0.13 -0.03 0.02
2 1 0.08 0.02 0.08 -0.25 -0.12 -0.11 0.38 0.24 -0.04
3 1 0.18 -0.04 -0.02 -0.37 0.02 -0.15 0.41 -0.12 0.16
4 1 -0.01 -0.11 -0.01 -0.30 -0.01 0.15 0.41 0.12 -0.21
5 6 -0.03 -0.10 0.00 0.08 0.01 -0.05 0.09 0.03 -0.04
6 1 0.48 0.41 -0.31 -0.28 -0.10 0.11 -0.26 -0.15 0.14
7 1 0.00 -0.17 0.20 -0.42 -0.37 0.29 -0.30 -0.26 0.19
8 8 -0.02 0.03 0.05 -0.03 0.02 0.02 -0.02 0.01 0.01
9 1 0.24 0.31 -0.45 0.14 0.19 -0.27 0.05 0.08 -0.11
13 14 15
A A A
Frequencies -- 1555.2851 1560.1490 1584.4406
Red. masses -- 1.0462 1.0476 1.0949
Frc consts -- 1.4911 1.5024 1.6194
IR Inten -- 6.9358 2.0247 0.2938
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 -0.03 -0.04 -0.01 0.04 -0.03 0.00 -0.01 0.01
2 1 -0.32 -0.30 0.28 0.19 -0.10 0.57 -0.11 0.03 -0.23
3 1 -0.07 0.47 0.53 -0.28 0.09 -0.07 0.14 -0.03 0.05
4 1 0.24 0.35 -0.19 0.26 -0.55 0.01 -0.11 0.24 -0.01
5 6 0.00 -0.02 -0.02 0.03 0.00 0.00 0.05 -0.06 0.05
6 1 -0.02 0.00 -0.02 -0.20 0.20 0.04 -0.30 0.58 0.02
7 1 0.03 -0.03 0.05 -0.17 -0.01 -0.23 -0.26 0.04 -0.59
8 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01
9 1 0.04 0.04 -0.06 0.00 -0.01 0.02 0.01 0.01 -0.02
16 17 18
A A A
Frequencies -- 3076.4002 3103.6326 3174.0453
Red. masses -- 1.0699 1.0370 1.0979
Frc consts -- 5.9658 5.8854 6.5168
IR Inten -- 61.6364 12.3765 6.2115
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.01 0.05 0.00 -0.01 0.00 0.05 0.01
2 1 0.02 -0.04 -0.01 -0.27 0.57 0.21 0.17 -0.33 -0.13
3 1 0.01 0.04 -0.04 -0.16 -0.43 0.35 -0.10 -0.24 0.21
4 1 -0.01 -0.01 -0.02 -0.15 -0.10 -0.44 -0.07 -0.03 -0.19
5 6 -0.04 0.00 -0.06 0.00 0.00 0.00 0.02 -0.06 -0.04
6 1 0.33 0.20 0.88 0.02 0.01 0.03 0.08 0.04 0.19
7 1 0.10 -0.23 -0.10 0.02 -0.03 -0.01 -0.34 0.68 0.26
8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01
19 20 21
A A A
Frequencies -- 3192.0991 3213.1832 3771.6118
Red. masses -- 1.1011 1.1037 1.0662
Frc consts -- 6.6107 6.7136 8.9361
IR Inten -- 45.0600 25.0008 18.3814
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.08 0.02 0.00 -0.01 -0.09 0.00 0.00 0.00
2 1 -0.24 0.48 0.18 -0.11 0.22 0.07 0.00 0.00 0.00
3 1 0.18 0.45 -0.39 -0.12 -0.30 0.23 0.00 0.00 0.00
4 1 0.01 -0.01 0.01 0.28 0.17 0.79 0.00 0.00 0.00
5 6 0.02 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00
6 1 0.05 0.02 0.11 0.04 0.02 0.09 0.00 0.00 0.00
7 1 -0.22 0.44 0.17 -0.07 0.13 0.05 -0.01 0.01 0.01
8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.02
9 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.36 0.88 0.30
-------------------
- 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 6 and mass 12.00000
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 8 and mass 15.99491
Atom 9 has atomic number 1 and mass 1.00783
Molecular mass: 46.04186 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 52.81641 195.97363 221.96744
X 0.79795 -0.60244 -0.01852
Y 0.47573 0.61065 0.63308
Z -0.37008 -0.51398 0.77386
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 1.63990 0.44197 0.39021
Rotational constants (GHZ): 34.17009 9.20910 8.13066
Zero-point vibrational energy 215789.9 (Joules/Mol)
51.57502 (Kcal/Mol)
Warning -- explicit consideration of 3 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 408.73 472.96 617.35 1191.37 1325.22
(Kelvin) 1579.12 1609.10 1687.37 1907.90 2038.10
2084.89 2122.19 2237.71 2244.70 2279.65
4426.25 4465.43 4566.74 4592.71 4623.05
5426.50
Zero-point correction= 0.082190 (Hartree/Particle)
Thermal correction to Energy= 0.086358
Thermal correction to Enthalpy= 0.087302
Thermal correction to Gibbs Free Energy= 0.056905
Sum of electronic and zero-point Energies= -154.434932
Sum of electronic and thermal Energies= -154.430765
Sum of electronic and thermal Enthalpies= -154.429820
Sum of electronic and thermal Free Energies= -154.460218
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 54.190 13.123 63.976
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 37.406
Rotational 0.889 2.981 22.357
Vibrational 52.413 7.161 4.214
Vibration 1 0.682 1.703 1.509
Vibration 2 0.712 1.618 1.266
Vibration 3 0.790 1.407 0.862
Q Log10(Q) Ln(Q)
Total Bot 0.669300D-26 -26.174379 -60.268736
Total V=0 0.426902D+12 11.630328 26.779820
Vib (Bot) 0.317659D-37 -37.498038 -86.342424
Vib (Bot) 1 0.675310D+00 -0.170497 -0.392583
Vib (Bot) 2 0.568837D+00 -0.245012 -0.564161
Vib (Bot) 3 0.406364D+00 -0.391085 -0.900506
Vib (V=0) 0.202614D+01 0.306669 0.706132
Vib (V=0) 1 0.134026D+01 0.127190 0.292867
Vib (V=0) 2 0.125735D+01 0.099455 0.229005
Vib (V=0) 3 0.114431D+01 0.058543 0.134799
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.122796D+08 7.089185 16.323451
Rotational 0.171583D+05 4.234474 9.750237
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000014471 0.000009750 -0.000006272
2 1 0.000008258 -0.000010202 -0.000002222
3 1 0.000008548 -0.000001832 0.000000083
4 1 -0.000006739 -0.000006455 -0.000009145
5 6 -0.000013431 0.000026186 0.000019482
6 1 0.000007203 -0.000005981 0.000014415
7 1 -0.000018150 0.000005032 -0.000009421
8 8 0.000013948 -0.000040135 -0.000017791
9 1 -0.000014109 0.000023637 0.000010871
-------------------------------------------------------------------
Cartesian Forces: Max 0.000040135 RMS 0.000014594
Force constants in Cartesian coordinates:
1 2 3 4 5
1 0.515627D+00
2 -0.848739D-02 0.609152D+00
3 0.323501D-02 -0.277129D-02 0.621497D+00
4 -0.981614D-01 0.961199D-01 0.357132D-01 0.107396D+00
5 0.967567D-01 -0.251066D+00 -0.734559D-01 -0.106708D+00 0.269029D+00
6 0.349713D-01 -0.743910D-01 -0.813463D-01 -0.392621D-01 0.810049D-01
7 -0.750218D-01 -0.572400D-01 0.469079D-01 0.439137D-02 0.108934D-01
8 -0.579480D-01 -0.201907D+00 0.124839D+00 -0.947405D-02 -0.196814D-01
9 0.476112D-01 0.124701D+00 -0.156448D+00 -0.425613D-02 -0.979412D-02
10 -0.793146D-01 -0.178560D-01 -0.824786D-01 0.477425D-02 0.225130D-02
11 -0.169344D-01 -0.653850D-01 -0.525059D-01 -0.108207D-01 -0.490285D-02
12 -0.849014D-01 -0.527241D-01 -0.294305D+00 -0.307041D-02 -0.108899D-03
13 -0.224054D+00 0.486642D-02 -0.136142D-01 -0.164109D-01 -0.359776D-02
14 -0.410867D-02 -0.895872D-01 -0.515645D-02 0.345698D-01 0.225400D-02
15 -0.717368D-02 -0.654001D-02 -0.897493D-01 0.122542D-01 0.229707D-02
16 -0.132580D-01 -0.918369D-02 -0.335526D-01 0.200012D-02 0.642493D-03
17 0.827098D-03 0.206741D-02 -0.299040D-02 -0.551040D-03 0.318190D-03
18 0.125435D-02 -0.148665D-02 0.265012D-02 -0.262961D-04 0.433621D-03
19 -0.158300D-01 0.301235D-01 0.125704D-01 -0.725259D-02 -0.112884D-02
20 -0.249782D-02 0.580005D-02 0.686747D-03 -0.159801D-02 0.121857D-02
21 -0.161435D-02 0.493017D-03 0.171466D-02 -0.131031D-03 0.810328D-03
22 -0.118847D-01 -0.352759D-01 0.321386D-01 0.384648D-02 0.826708D-04
23 -0.738884D-02 -0.115081D-01 0.129400D-01 -0.162252D-03 0.307921D-02
24 0.738974D-02 0.127805D-01 -0.432591D-02 -0.187572D-02 -0.633548D-03
25 0.189765D-02 -0.306685D-02 -0.919628D-03 -0.582913D-03 0.807869D-03
26 -0.218606D-03 0.243341D-02 -0.158604D-02 -0.137585D-02 -0.248578D-03
27 -0.772082D-03 -0.615372D-04 0.312926D-03 0.654349D-03 -0.553375D-03
6 7 8 9 10
6 0.803947D-01
7 -0.102120D-01 0.772204D-01
8 0.186654D-01 0.639269D-01 0.214995D+00
9 0.740777D-02 -0.535696D-01 -0.137715D+00 0.164602D+00
10 0.143847D-01 0.311999D-02 0.325082D-02 0.103207D-01 0.866611D-01
11 -0.277605D-01 0.986414D-02 0.652200D-02 0.241056D-01 0.188113D-01
12 -0.776633D-02 -0.655262D-02 -0.594742D-02 -0.162168D-01 0.926767D-01
13 -0.463767D-03 -0.212176D-02 0.164071D-02 -0.171169D-02 -0.137472D-01
14 0.148293D-02 -0.263413D-01 -0.218544D-02 -0.153207D-02 -0.723641D-02
15 0.311348D-03 0.224099D-01 0.669145D-03 -0.655034D-03 -0.372393D-01
16 0.211871D-03 0.120861D-02 -0.213017D-03 0.454957D-03 -0.755608D-02
17 0.880962D-03 0.432364D-03 0.154412D-04 -0.111516D-03 -0.987798D-03
18 0.136529D-03 -0.120380D-02 -0.327074D-03 -0.613059D-04 0.673886D-03
19 -0.240056D-03 0.132344D-02 -0.343183D-03 0.161573D-03 0.188024D-02
20 -0.530722D-04 0.906679D-03 0.190574D-03 -0.131067D-03 0.118464D-03
21 0.128927D-02 0.149420D-03 -0.124928D-03 -0.535137D-04 0.298781D-03
22 -0.272273D-03 -0.964044D-02 -0.162277D-02 0.953733D-03 0.441486D-02
23 0.459934D-04 -0.334842D-02 0.120592D-02 0.541105D-03 0.186027D-02
24 -0.502777D-03 0.218176D-02 -0.113552D-04 0.163568D-02 0.145713D-02
25 0.882449D-03 -0.479803D-03 0.782612D-03 0.352326D-04 -0.232626D-03
26 0.124399D-03 0.906233D-03 0.844135D-03 -0.645444D-04 -0.211903D-03
27 0.757502D-04 -0.110940D-03 -0.485779D-04 -0.210823D-03 -0.940513D-04
11 12 13 14 15
11 0.633186D-01
12 0.574180D-01 0.314629D+00
13 -0.115534D-02 0.156476D-02 0.534254D+00
14 -0.405536D-03 0.118053D-02 -0.572447D-01 0.609055D+00
15 -0.142703D-02 0.241428D-03 0.199264D-01 0.681852D-01 0.591254D+00
16 -0.507854D-03 0.355723D-03 -0.882022D-01 -0.178471D-01 -0.826275D-01
17 0.114903D-02 0.715215D-03 -0.167821D-01 -0.736667D-01 -0.590450D-01
18 0.873324D-04 0.139183D-02 -0.827350D-01 -0.558022D-01 -0.262763D+00
19 0.755662D-04 -0.339783D-03 -0.104990D+00 0.103610D+00 0.368738D-01
20 0.244212D-04 0.297155D-03 0.984719D-01 -0.244347D+00 -0.780856D-01
21 0.856739D-03 0.408820D-03 0.391898D-01 -0.882048D-01 -0.897921D-01
22 0.760638D-03 0.412657D-03 -0.874486D-01 -0.903620D-02 0.362432D-01
23 -0.104821D-03 -0.881517D-03 -0.413122D-01 -0.169376D+00 0.873848D-01
24 -0.317643D-03 0.183314D-02 0.463965D-01 0.447965D-01 -0.152381D+00
25 -0.933358D-04 -0.145618D-03 0.272086D-02 -0.163659D-01 -0.666975D-03
26 -0.215814D-03 0.510333D-04 0.151131D-01 -0.317414D-01 -0.134385D-01
27 -0.456581D-03 -0.215813D-03 -0.855282D-02 0.350503D-01 0.353369D-02
16 17 18 19 20
16 0.929872D-01
17 0.234829D-01 0.727171D-01
18 0.866898D-01 0.503976D-01 0.292846D+00
19 0.635699D-02 -0.109999D-01 -0.498990D-02 0.112220D+00
20 0.363788D-02 -0.426780D-02 -0.303550D-02 -0.104663D+00 0.274940D+00
21 0.136694D-01 -0.266282D-01 -0.865580D-02 -0.436403D-01 0.776751D-01
22 0.689635D-02 0.421559D-02 -0.426021D-03 0.608415D-02 0.738165D-02
23 -0.926289D-03 -0.812725D-03 0.108961D-01 -0.139041D-01 -0.309367D-01
24 0.155927D-01 0.360549D-01 -0.259132D-01 -0.193382D-02 -0.155095D-02
25 -0.432928D-03 0.362832D-03 0.762972D-03 0.207707D-03 -0.175829D-02
26 0.914582D-03 0.248007D-02 -0.116323D-02 -0.277105D-02 -0.262304D-02
27 -0.794319D-03 0.726485D-03 0.369062D-03 0.153815D-02 0.419718D-02
21 22 23 24 25
21 0.914366D-01
22 -0.859315D-02 0.169970D+00
23 0.292712D-01 -0.104724D+00 0.591503D+00
24 0.615432D-02 -0.140744D+00 0.131479D-01 0.255637D+00
25 0.671409D-03 -0.822377D-01 0.169906D+00 0.715362D-01 0.791397D-01
26 0.585146D-02 0.138218D+00 -0.383050D+00 -0.104266D+00 -0.150575D+00
27 -0.250224D-02 0.802878D-01 -0.153346D+00 -0.821371D-01 -0.721561D-01
26 27
26 0.412121D+00
27 0.114492D+00 0.807746D-01
Cartesian forces in FCRed:
I= 1 X= 1.447083897841D-05 Y= 9.750194799399D-06 Z= -6.271706997962D-06
I= 2 X= 8.258272231507D-06 Y= -1.020237833907D-05 Z= -2.221815792810D-06
I= 3 X= 8.547978439179D-06 Y= -1.831784288804D-06 Z= 8.340810018874D-08
I= 4 X= -6.738796823242D-06 Y= -6.454718720515D-06 Z= -9.144985459748D-06
I= 5 X= -1.343142404490D-05 Y= 2.618556202641D-05 Z= 1.948182599988D-05
I= 6 X= 7.203257545641D-06 Y= -5.981063432019D-06 Z= 1.441480794370D-05
I= 7 X= -1.814992698328D-05 Y= 5.032130704269D-06 Z= -9.421165535007D-06
I= 8 X= 1.394835786697D-05 Y= -4.013531936696D-05 Z= -1.779116402337D-05
I= 9 X= -1.410855721792D-05 Y= 2.363737662263D-05 Z= 1.087079575696D-05
Cartesian force constants in FCRed:
1 2 3 4 5
1 0.515627D+00
2 -0.848739D-02 0.609152D+00
3 0.323501D-02 -0.277129D-02 0.621497D+00
4 -0.981614D-01 0.961199D-01 0.357132D-01 0.107396D+00
5 0.967567D-01 -0.251066D+00 -0.734559D-01 -0.106708D+00 0.269029D+00
6 0.349713D-01 -0.743910D-01 -0.813463D-01 -0.392621D-01 0.810049D-01
7 -0.750218D-01 -0.572400D-01 0.469079D-01 0.439137D-02 0.108934D-01
8 -0.579480D-01 -0.201907D+00 0.124839D+00 -0.947405D-02 -0.196814D-01
9 0.476112D-01 0.124701D+00 -0.156448D+00 -0.425613D-02 -0.979412D-02
10 -0.793146D-01 -0.178560D-01 -0.824786D-01 0.477425D-02 0.225130D-02
11 -0.169344D-01 -0.653850D-01 -0.525059D-01 -0.108207D-01 -0.490285D-02
12 -0.849014D-01 -0.527241D-01 -0.294305D+00 -0.307041D-02 -0.108899D-03
13 -0.224054D+00 0.486642D-02 -0.136142D-01 -0.164109D-01 -0.359776D-02
14 -0.410867D-02 -0.895872D-01 -0.515645D-02 0.345698D-01 0.225400D-02
15 -0.717368D-02 -0.654001D-02 -0.897493D-01 0.122542D-01 0.229707D-02
16 -0.132580D-01 -0.918369D-02 -0.335526D-01 0.200012D-02 0.642493D-03
17 0.827098D-03 0.206741D-02 -0.299040D-02 -0.551040D-03 0.318190D-03
18 0.125435D-02 -0.148665D-02 0.265012D-02 -0.262961D-04 0.433621D-03
19 -0.158300D-01 0.301235D-01 0.125704D-01 -0.725259D-02 -0.112884D-02
20 -0.249782D-02 0.580005D-02 0.686747D-03 -0.159801D-02 0.121857D-02
21 -0.161435D-02 0.493017D-03 0.171466D-02 -0.131031D-03 0.810328D-03
22 -0.118847D-01 -0.352759D-01 0.321386D-01 0.384648D-02 0.826708D-04
23 -0.738884D-02 -0.115081D-01 0.129400D-01 -0.162252D-03 0.307921D-02
24 0.738974D-02 0.127805D-01 -0.432591D-02 -0.187572D-02 -0.633548D-03
25 0.189765D-02 -0.306685D-02 -0.919628D-03 -0.582913D-03 0.807869D-03
26 -0.218606D-03 0.243341D-02 -0.158604D-02 -0.137585D-02 -0.248578D-03
27 -0.772082D-03 -0.615372D-04 0.312926D-03 0.654349D-03 -0.553375D-03
6 7 8 9 10
6 0.803947D-01
7 -0.102120D-01 0.772204D-01
8 0.186654D-01 0.639269D-01 0.214995D+00
9 0.740777D-02 -0.535696D-01 -0.137715D+00 0.164602D+00
10 0.143847D-01 0.311999D-02 0.325082D-02 0.103207D-01 0.866611D-01
11 -0.277605D-01 0.986414D-02 0.652200D-02 0.241056D-01 0.188113D-01
12 -0.776633D-02 -0.655262D-02 -0.594742D-02 -0.162168D-01 0.926767D-01
13 -0.463767D-03 -0.212176D-02 0.164071D-02 -0.171169D-02 -0.137472D-01
14 0.148293D-02 -0.263413D-01 -0.218544D-02 -0.153207D-02 -0.723641D-02
15 0.311348D-03 0.224099D-01 0.669145D-03 -0.655034D-03 -0.372393D-01
16 0.211871D-03 0.120861D-02 -0.213017D-03 0.454957D-03 -0.755608D-02
17 0.880962D-03 0.432364D-03 0.154412D-04 -0.111516D-03 -0.987798D-03
18 0.136529D-03 -0.120380D-02 -0.327074D-03 -0.613059D-04 0.673886D-03
19 -0.240056D-03 0.132344D-02 -0.343183D-03 0.161573D-03 0.188024D-02
20 -0.530722D-04 0.906679D-03 0.190574D-03 -0.131067D-03 0.118464D-03
21 0.128927D-02 0.149420D-03 -0.124928D-03 -0.535137D-04 0.298781D-03
22 -0.272273D-03 -0.964044D-02 -0.162277D-02 0.953733D-03 0.441486D-02
23 0.459934D-04 -0.334842D-02 0.120592D-02 0.541105D-03 0.186027D-02
24 -0.502777D-03 0.218176D-02 -0.113552D-04 0.163568D-02 0.145713D-02
25 0.882449D-03 -0.479803D-03 0.782612D-03 0.352326D-04 -0.232626D-03
26 0.124399D-03 0.906233D-03 0.844135D-03 -0.645444D-04 -0.211903D-03
27 0.757502D-04 -0.110940D-03 -0.485779D-04 -0.210823D-03 -0.940513D-04
11 12 13 14 15
11 0.633186D-01
12 0.574180D-01 0.314629D+00
13 -0.115534D-02 0.156476D-02 0.534254D+00
14 -0.405536D-03 0.118053D-02 -0.572447D-01 0.609055D+00
15 -0.142703D-02 0.241428D-03 0.199264D-01 0.681852D-01 0.591254D+00
16 -0.507854D-03 0.355723D-03 -0.882022D-01 -0.178471D-01 -0.826275D-01
17 0.114903D-02 0.715215D-03 -0.167821D-01 -0.736667D-01 -0.590450D-01
18 0.873324D-04 0.139183D-02 -0.827350D-01 -0.558022D-01 -0.262763D+00
19 0.755662D-04 -0.339783D-03 -0.104990D+00 0.103610D+00 0.368738D-01
20 0.244212D-04 0.297155D-03 0.984719D-01 -0.244347D+00 -0.780856D-01
21 0.856739D-03 0.408820D-03 0.391898D-01 -0.882048D-01 -0.897921D-01
22 0.760638D-03 0.412657D-03 -0.874486D-01 -0.903620D-02 0.362432D-01
23 -0.104821D-03 -0.881517D-03 -0.413122D-01 -0.169376D+00 0.873848D-01
24 -0.317643D-03 0.183314D-02 0.463965D-01 0.447965D-01 -0.152381D+00
25 -0.933358D-04 -0.145618D-03 0.272086D-02 -0.163659D-01 -0.666975D-03
26 -0.215814D-03 0.510333D-04 0.151131D-01 -0.317414D-01 -0.134385D-01
27 -0.456581D-03 -0.215813D-03 -0.855282D-02 0.350503D-01 0.353369D-02
16 17 18 19 20
16 0.929872D-01
17 0.234829D-01 0.727171D-01
18 0.866898D-01 0.503976D-01 0.292846D+00
19 0.635699D-02 -0.109999D-01 -0.498990D-02 0.112220D+00
20 0.363788D-02 -0.426780D-02 -0.303550D-02 -0.104663D+00 0.274940D+00
21 0.136694D-01 -0.266282D-01 -0.865580D-02 -0.436403D-01 0.776751D-01
22 0.689635D-02 0.421559D-02 -0.426021D-03 0.608415D-02 0.738165D-02
23 -0.926289D-03 -0.812725D-03 0.108961D-01 -0.139041D-01 -0.309367D-01
24 0.155927D-01 0.360549D-01 -0.259132D-01 -0.193382D-02 -0.155095D-02
25 -0.432928D-03 0.362832D-03 0.762972D-03 0.207707D-03 -0.175829D-02
26 0.914582D-03 0.248007D-02 -0.116323D-02 -0.277105D-02 -0.262304D-02
27 -0.794319D-03 0.726485D-03 0.369062D-03 0.153815D-02 0.419718D-02
21 22 23 24 25
21 0.914366D-01
22 -0.859315D-02 0.169970D+00
23 0.292712D-01 -0.104724D+00 0.591503D+00
24 0.615432D-02 -0.140744D+00 0.131479D-01 0.255637D+00
25 0.671409D-03 -0.822377D-01 0.169906D+00 0.715362D-01 0.791397D-01
26 0.585146D-02 0.138218D+00 -0.383050D+00 -0.104266D+00 -0.150575D+00
27 -0.250224D-02 0.802878D-01 -0.153346D+00 -0.821371D-01 -0.721561D-01
26 27
26 0.412121D+00
27 0.114492D+00 0.807746D-01
Internal forces:
1
1 -0.128801D-04
2 -0.108910D-05
3 0.119538D-04
4 -0.238200D-04
5 0.146185D-04
6 -0.906731D-05
7 -0.707373D-05
8 0.292930D-04
9 0.625502D-05
10 0.108884D-05
11 -0.231416D-05
12 0.109848D-05
13 -0.138042D-04
14 0.799847D-05
15 0.606318D-05
16 -0.193985D-04
17 0.320785D-05
18 0.539217D-05
19 0.512306D-05
20 -0.102544D-05
21 -0.681630D-05
22 0.272534D-05
23 0.000000D+00
24 -0.108659D-04
25 0.546369D-05
26 0.373461D-05
27 -0.812759D-05
28 0.775601D-05
29 0.602693D-05
30 -0.583527D-05
31 0.109998D-04
32 -0.316373D-05
33 -0.113921D-04
Internal force constants:
1 2 3 4 5
1 0.351897D+00
2 0.122311D-02 0.354852D+00
3 0.128806D-02 0.961686D-03 0.359842D+00
4 0.460286D-02 0.325093D-02 0.354126D-02 0.307599D+00
5 0.450571D-03 0.499149D-03 -0.724431D-03 0.567839D-02 0.336743D+00
6 -0.921832D-03 0.392530D-03 0.331746D-03 0.496013D-02 0.266172D-02
7 0.242405D-02 0.752261D-03 0.795955D-03 0.186086D-01 0.149803D-01
8 -0.308156D-03 -0.674500D-03 0.730873D-04 0.859337D-03 -0.423062D-03
9 0.530327D-02 0.474091D-02 0.321860D-03 -0.143623D-01 0.259923D-03
10 0.558713D-02 0.426785D-03 0.516965D-02 -0.155587D-01 -0.871330D-03
11 0.131776D-02 -0.616325D-02 -0.558253D-02 0.160329D-01 -0.201556D-02
12 0.232436D-03 0.459879D-02 0.466632D-02 -0.137226D-01 -0.168996D-02
13 -0.601490D-02 0.287424D-02 -0.538716D-02 0.985300D-02 0.291044D-03
14 -0.594313D-02 -0.615167D-02 0.121692D-02 0.160653D-01 0.391183D-02
15 -0.481897D-03 -0.221682D-02 0.456678D-02 0.118413D-01 0.488934D-02
16 0.344425D-02 -0.168018D-02 -0.448436D-03 0.121986D-01 -0.596319D-02
17 -0.195554D-02 0.752279D-02 -0.497197D-02 0.919933D-02 -0.287508D-02
18 -0.914020D-03 0.700125D-03 -0.113357D-02 -0.105176D-01 0.431567D-02
19 0.303468D-03 -0.234258D-02 0.491228D-03 -0.126285D-01 -0.124347D-02
20 -0.278069D-03 -0.225854D-02 0.142664D-02 -0.119919D-01 0.841923D-03
21 0.235949D-02 -0.102872D-02 -0.211344D-03 -0.430286D-03 -0.327850D-04
22 -0.792168D-03 0.447131D-02 -0.375572D-02 -0.174153D-02 -0.197073D-02
23 -0.553405D-04 0.287686D-02 -0.255761D-02 0.402431D-03 0.270881D-02
24 0.605632D-03 0.368623D-02 -0.418725D-02 -0.889146D-03 -0.191561D-02
25 -0.437649D-02 0.695162D-03 0.306899D-02 -0.756712D-03 -0.115691D-02
26 -0.363966D-02 -0.899285D-03 0.426709D-02 0.138725D-02 0.352263D-02
27 -0.297869D-02 -0.899108D-04 0.263746D-02 0.956741D-04 -0.110179D-02
28 0.316721D-02 -0.286264D-02 -0.856333D-04 -0.586138D-03 -0.181610D-02
29 0.390404D-02 -0.445709D-02 0.111248D-02 0.155783D-02 0.286344D-02
30 0.456501D-02 -0.364771D-02 -0.517162D-03 0.266249D-03 -0.176098D-02
31 -0.121135D-02 -0.222989D-03 0.190236D-02 0.137720D-03 0.420929D-02
32 0.634792D-03 -0.111197D-02 -0.773353D-03 -0.126407D-01 0.869719D-03
33 0.171510D-02 0.442623D-03 -0.468023D-03 0.124118D-01 -0.406194D-02
6 7 8 9 10
6 0.356031D+00
7 0.976160D-02 0.359901D+00
8 -0.184145D-02 -0.357573D-02 0.510977D+00
9 -0.136110D-02 -0.244175D-02 -0.165419D-03 0.545333D-01
10 -0.728127D-03 0.202439D-02 -0.548280D-03 0.101700D-01 0.541768D-01
11 0.367663D-02 -0.436095D-02 0.173633D-02 -0.436996D-01 -0.421884D-01
12 0.334238D-03 -0.185876D-02 0.329660D-03 0.944121D-02 0.978167D-02
13 -0.231216D-03 0.106321D-01 -0.153174D-02 -0.410361D-01 0.128292D-01
14 -0.173322D-02 -0.410835D-02 0.175604D-03 0.131553D-01 -0.417933D-01
15 -0.467800D-02 -0.209228D-01 0.234690D-02 0.437564D-02 -0.458719D-02
16 0.203360D-02 -0.197548D-01 -0.807040D-03 -0.213580D-02 -0.428513D-02
17 -0.272335D-02 0.153655D-01 -0.435054D-02 -0.618110D-02 0.876407D-02
18 0.409469D-02 -0.964258D-03 -0.682873D-03 -0.356039D-03 0.228130D-02
19 0.547786D-03 0.127381D-01 -0.148258D-02 0.123671D-02 -0.136309D-02
20 0.142123D-02 0.143425D-01 0.518974D-02 0.313298D-02 -0.907960D-03
21 0.349899D-02 0.521364D-01 0.185270D-01 -0.109751D-02 -0.112056D-02
22 -0.262549D-02 0.144793D-01 -0.127475D-02 0.605973D-02 -0.526533D-02
23 0.781230D-03 -0.124257D-01 -0.114771D-02 0.703582D-02 -0.804234D-02
24 0.216801D-02 0.231955D-02 0.208292D-02 0.568407D-02 -0.645706D-02
25 -0.319196D-02 0.134429D-01 -0.120745D-02 -0.664791D-02 0.139587D-02
26 0.214759D-03 -0.134622D-01 -0.108041D-02 -0.567182D-02 -0.138114D-02
27 0.160154D-02 0.128309D-02 0.215021D-02 -0.702358D-02 0.204135D-03
28 -0.231419D-02 0.115886D-01 -0.742482D-03 -0.544510D-03 0.845931D-02
29 0.109253D-02 -0.153165D-01 -0.615442D-03 0.431579D-03 0.568230D-02
30 0.247931D-02 -0.571175D-03 0.261519D-02 -0.920179D-03 0.726757D-02
31 -0.329908D-02 -0.662001D-03 0.925792D-04 0.170494D-02 0.209450D-03
32 0.442196D-02 0.578056D-02 0.135025D-02 -0.389299D-03 0.768439D-03
33 -0.143302D-02 -0.714855D-02 -0.296965D-05 -0.229859D-02 -0.750803D-03
11 12 13 14 15
11 0.109831D+00
12 0.130256D-01 0.532025D-01
13 -0.189032D-01 -0.404894D-01 0.103834D+00
14 -0.202803D-01 -0.418974D-01 -0.190032D-01 0.106540D+00
15 -0.457790D-02 -0.282331D-02 -0.101776D-01 0.176003D-01 0.764495D-01
16 0.162830D-01 0.388854D-02 -0.936966D-02 -0.437261D-02 -0.915254D-02
17 -0.117441D-01 -0.359083D-02 0.278602D-01 -0.151861D-01 -0.403410D-01
18 -0.303524D-02 -0.873256D-04 0.469053D-02 -0.343085D-02 -0.237374D-01
19 0.585851D-02 0.251877D-02 -0.706924D-02 -0.104814D-02 -0.289152D-01
20 -0.194617D-02 0.503833D-03 -0.672046D-02 0.602297D-02 0.224097D-01
21 0.242124D-02 0.452849D-03 -0.971463D-03 0.260035D-03 0.382586D-02
22 -0.179319D-02 -0.358012D-03 0.761085D-02 -0.631792D-02 -0.100297D-01
23 0.183146D-02 0.204553D-03 0.107620D-02 -0.220711D-02 0.308058D-02
24 0.259804D-02 0.110452D-02 0.408484D-02 -0.705275D-02 -0.181466D-03
25 -0.700994D-02 0.577671D-02 0.344669D-02 0.303468D-02 -0.581636D-02
26 -0.338529D-02 0.633928D-02 -0.308796D-02 0.714549D-02 0.729389D-02
27 -0.261871D-02 0.723925D-02 -0.793153D-04 0.229985D-02 0.403184D-02
28 0.235441D-02 -0.688450D-02 -0.647600D-03 -0.261401D-02 -0.731561D-02
29 0.597906D-02 -0.632194D-02 -0.718225D-02 0.149680D-02 0.579464D-02
30 0.674564D-02 -0.542197D-02 -0.417361D-02 -0.334884D-02 0.253260D-02
31 -0.749170D-02 -0.268437D-02 0.104828D-02 0.712145D-02 0.223712D-01
32 0.275902D-02 0.176508D-02 -0.878621D-03 -0.391085D-02 -0.261176D-01
33 0.457618D-02 0.376328D-03 0.734771D-03 -0.270869D-02 0.327727D-02
16 17 18 19 20
16 0.747265D-01
17 -0.334628D-01 0.164454D+00
18 -0.233730D-01 0.258046D-01 0.312210D-01
19 0.215755D-01 -0.633084D-01 -0.403420D-02 0.700946D-01
20 -0.293722D-01 -0.594997D-01 -0.462717D-02 0.958676D-02 0.646247D-01
21 -0.523514D-02 -0.895372D-02 -0.176546D-02 -0.128607D-02 0.139697D-01
22 -0.527705D-02 0.104779D-01 -0.373587D-02 0.106766D-01 -0.233241D-02
23 0.713784D-02 -0.415273D-02 0.522615D-02 0.101523D-02 -0.124558D-01
24 -0.206199D-02 0.300671D-02 0.468594D-03 -0.127412D-01 0.118849D-01
25 -0.719381D-02 0.769816D-02 -0.436535D-02 0.989677D-02 -0.568063D-03
26 0.522108D-02 -0.693244D-02 0.459666D-02 0.235406D-03 -0.106915D-01
27 -0.397875D-02 0.227010D-03 -0.160888D-03 -0.135210D-01 0.136492D-01
28 -0.309207D-02 0.415994D-02 -0.503083D-02 0.120226D-01 -0.821503D-03
29 0.932283D-02 -0.104707D-01 0.393119D-02 0.236122D-02 -0.109449D-01
30 0.122992D-03 -0.331121D-02 -0.826366D-03 -0.113952D-01 0.133958D-01
31 -0.250532D-01 0.407310D-02 0.952987D-03 -0.102324D-01 0.621930D-02
32 -0.461672D-02 -0.168758D-01 0.160051D-01 0.215603D-01 0.136036D-01
33 0.286612D-01 0.162085D-01 -0.161370D-01 -0.127538D-01 -0.213017D-01
21 22 23 24 25
21 0.193491D+00
22 -0.881821D-03 0.175546D-01
23 -0.395977D-02 0.324401D-02 0.161848D-01
24 0.447878D-02 0.348100D-02 0.264517D-02 0.180472D-01
25 -0.463608D-03 0.612004D-02 -0.751806D-02 -0.806565D-02 0.168438D-01
26 -0.354156D-02 -0.819059D-02 0.542271D-02 -0.890148D-02 0.320569D-02
27 0.489700D-02 -0.795360D-02 -0.811690D-02 0.650058D-02 0.265810D-02
28 -0.572448D-03 0.580801D-02 -0.701290D-02 -0.743547D-02 0.536237D-02
29 -0.365040D-02 -0.850262D-02 0.592787D-02 -0.827130D-02 -0.827573D-02
30 0.478816D-02 -0.826563D-02 -0.761174D-02 0.713076D-02 -0.882332D-02
31 -0.583553D-03 0.148471D-02 0.988363D-03 -0.494784D-02 0.360288D-02
32 0.198951D-02 -0.116783D-02 -0.741836D-03 0.266712D-02 -0.192411D-02
33 -0.304071D-02 -0.634763D-03 -0.479544D-03 0.168279D-02 -0.125199D-02
26 27 28 29 30
26 0.168190D-01
27 0.249480D-02 0.171123D-01
28 -0.745853D-02 -0.788110D-02 0.161367D-01
29 0.615477D-02 -0.804441D-02 0.331583D-02 0.177463D-01
30 -0.816943D-02 0.657307D-02 0.289326D-02 0.354715D-02 0.182896D-01
31 0.310653D-02 -0.282967D-02 0.157502D-02 0.107867D-02 -0.485753D-02
32 -0.149812D-02 0.191084D-02 -0.978340D-03 -0.552344D-03 0.285661D-02
33 -0.109677D-02 0.106556D-02 -0.408659D-03 -0.253440D-03 0.190889D-02
31 32 33
31 0.176598D-01
32 -0.691993D-02 0.234841D-01
33 -0.654917D-02 -0.132002D-01 0.236537D-01
Force constants in internal coordinates:
1 2 3 4 5
1 0.351897D+00
2 0.122311D-02 0.354852D+00
3 0.128806D-02 0.961686D-03 0.359842D+00
4 0.460286D-02 0.325093D-02 0.354126D-02 0.307599D+00
5 0.450571D-03 0.499149D-03 -0.724431D-03 0.567839D-02 0.336743D+00
6 -0.921832D-03 0.392530D-03 0.331746D-03 0.496013D-02 0.266172D-02
7 0.242405D-02 0.752261D-03 0.795955D-03 0.186086D-01 0.149803D-01
8 -0.308156D-03 -0.674500D-03 0.730873D-04 0.859337D-03 -0.423062D-03
9 0.530327D-02 0.474091D-02 0.321860D-03 -0.143623D-01 0.259923D-03
10 0.558713D-02 0.426785D-03 0.516965D-02 -0.155587D-01 -0.871330D-03
11 0.131776D-02 -0.616325D-02 -0.558253D-02 0.160329D-01 -0.201556D-02
12 0.232436D-03 0.459879D-02 0.466632D-02 -0.137226D-01 -0.168996D-02
13 -0.601490D-02 0.287424D-02 -0.538716D-02 0.985300D-02 0.291044D-03
14 -0.594313D-02 -0.615167D-02 0.121692D-02 0.160653D-01 0.391183D-02
15 -0.481897D-03 -0.221682D-02 0.456678D-02 0.118413D-01 0.488934D-02
16 0.344425D-02 -0.168018D-02 -0.448436D-03 0.121986D-01 -0.596319D-02
17 -0.195554D-02 0.752279D-02 -0.497197D-02 0.919933D-02 -0.287508D-02
18 -0.914020D-03 0.700125D-03 -0.113357D-02 -0.105176D-01 0.431567D-02
19 0.303468D-03 -0.234258D-02 0.491228D-03 -0.126285D-01 -0.124347D-02
20 -0.278069D-03 -0.225854D-02 0.142664D-02 -0.119919D-01 0.841923D-03
21 0.235949D-02 -0.102872D-02 -0.211344D-03 -0.430286D-03 -0.327850D-04
22 -0.792168D-03 0.447131D-02 -0.375572D-02 -0.174153D-02 -0.197073D-02
23 -0.553405D-04 0.287686D-02 -0.255761D-02 0.402431D-03 0.270881D-02
24 0.605632D-03 0.368623D-02 -0.418725D-02 -0.889146D-03 -0.191561D-02
25 -0.437649D-02 0.695162D-03 0.306899D-02 -0.756712D-03 -0.115691D-02
26 -0.363966D-02 -0.899285D-03 0.426709D-02 0.138725D-02 0.352263D-02
27 -0.297869D-02 -0.899108D-04 0.263746D-02 0.956741D-04 -0.110179D-02
28 0.316721D-02 -0.286264D-02 -0.856333D-04 -0.586138D-03 -0.181610D-02
29 0.390404D-02 -0.445709D-02 0.111248D-02 0.155783D-02 0.286344D-02
30 0.456501D-02 -0.364771D-02 -0.517162D-03 0.266249D-03 -0.176098D-02
31 -0.121135D-02 -0.222989D-03 0.190236D-02 0.137720D-03 0.420929D-02
32 0.634792D-03 -0.111197D-02 -0.773353D-03 -0.126407D-01 0.869719D-03
33 0.171510D-02 0.442623D-03 -0.468023D-03 0.124118D-01 -0.406194D-02
6 7 8 9 10
6 0.356031D+00
7 0.976160D-02 0.359901D+00
8 -0.184145D-02 -0.357573D-02 0.510977D+00
9 -0.136110D-02 -0.244175D-02 -0.165419D-03 0.545333D-01
10 -0.728127D-03 0.202439D-02 -0.548280D-03 0.101700D-01 0.541768D-01
11 0.367663D-02 -0.436095D-02 0.173633D-02 -0.436996D-01 -0.421884D-01
12 0.334238D-03 -0.185876D-02 0.329660D-03 0.944121D-02 0.978167D-02
13 -0.231216D-03 0.106321D-01 -0.153174D-02 -0.410361D-01 0.128292D-01
14 -0.173322D-02 -0.410835D-02 0.175604D-03 0.131553D-01 -0.417933D-01
15 -0.467800D-02 -0.209228D-01 0.234690D-02 0.437564D-02 -0.458719D-02
16 0.203360D-02 -0.197548D-01 -0.807040D-03 -0.213580D-02 -0.428513D-02
17 -0.272335D-02 0.153655D-01 -0.435054D-02 -0.618110D-02 0.876407D-02
18 0.409469D-02 -0.964258D-03 -0.682873D-03 -0.356039D-03 0.228130D-02
19 0.547786D-03 0.127381D-01 -0.148258D-02 0.123671D-02 -0.136309D-02
20 0.142123D-02 0.143425D-01 0.518974D-02 0.313298D-02 -0.907960D-03
21 0.349899D-02 0.521364D-01 0.185270D-01 -0.109751D-02 -0.112056D-02
22 -0.262549D-02 0.144793D-01 -0.127475D-02 0.605973D-02 -0.526533D-02
23 0.781230D-03 -0.124257D-01 -0.114771D-02 0.703582D-02 -0.804234D-02
24 0.216801D-02 0.231955D-02 0.208292D-02 0.568407D-02 -0.645706D-02
25 -0.319196D-02 0.134429D-01 -0.120745D-02 -0.664791D-02 0.139587D-02
26 0.214759D-03 -0.134622D-01 -0.108041D-02 -0.567182D-02 -0.138114D-02
27 0.160154D-02 0.128309D-02 0.215021D-02 -0.702358D-02 0.204135D-03
28 -0.231419D-02 0.115886D-01 -0.742482D-03 -0.544510D-03 0.845931D-02
29 0.109253D-02 -0.153165D-01 -0.615442D-03 0.431579D-03 0.568230D-02
30 0.247931D-02 -0.571175D-03 0.261519D-02 -0.920179D-03 0.726757D-02
31 -0.329908D-02 -0.662001D-03 0.925792D-04 0.170494D-02 0.209450D-03
32 0.442196D-02 0.578056D-02 0.135025D-02 -0.389299D-03 0.768439D-03
33 -0.143302D-02 -0.714855D-02 -0.296965D-05 -0.229859D-02 -0.750803D-03
11 12 13 14 15
11 0.109831D+00
12 0.130256D-01 0.532025D-01
13 -0.189032D-01 -0.404894D-01 0.103834D+00
14 -0.202803D-01 -0.418974D-01 -0.190032D-01 0.106540D+00
15 -0.457790D-02 -0.282331D-02 -0.101776D-01 0.176003D-01 0.764495D-01
16 0.162830D-01 0.388854D-02 -0.936966D-02 -0.437261D-02 -0.915254D-02
17 -0.117441D-01 -0.359083D-02 0.278602D-01 -0.151861D-01 -0.403410D-01
18 -0.303524D-02 -0.873256D-04 0.469053D-02 -0.343085D-02 -0.237374D-01
19 0.585851D-02 0.251877D-02 -0.706924D-02 -0.104814D-02 -0.289152D-01
20 -0.194617D-02 0.503833D-03 -0.672046D-02 0.602297D-02 0.224097D-01
21 0.242124D-02 0.452849D-03 -0.971463D-03 0.260035D-03 0.382586D-02
22 -0.179319D-02 -0.358012D-03 0.761085D-02 -0.631792D-02 -0.100297D-01
23 0.183146D-02 0.204553D-03 0.107620D-02 -0.220711D-02 0.308058D-02
24 0.259804D-02 0.110452D-02 0.408484D-02 -0.705275D-02 -0.181466D-03
25 -0.700994D-02 0.577671D-02 0.344669D-02 0.303468D-02 -0.581636D-02
26 -0.338529D-02 0.633928D-02 -0.308796D-02 0.714549D-02 0.729389D-02
27 -0.261871D-02 0.723925D-02 -0.793153D-04 0.229985D-02 0.403184D-02
28 0.235441D-02 -0.688450D-02 -0.647600D-03 -0.261401D-02 -0.731561D-02
29 0.597906D-02 -0.632194D-02 -0.718225D-02 0.149680D-02 0.579464D-02
30 0.674564D-02 -0.542197D-02 -0.417361D-02 -0.334884D-02 0.253260D-02
31 -0.749170D-02 -0.268437D-02 0.104828D-02 0.712145D-02 0.223712D-01
32 0.275902D-02 0.176508D-02 -0.878621D-03 -0.391085D-02 -0.261176D-01
33 0.457618D-02 0.376328D-03 0.734771D-03 -0.270869D-02 0.327727D-02
16 17 18 19 20
16 0.747265D-01
17 -0.334628D-01 0.164454D+00
18 -0.233730D-01 0.258046D-01 0.312210D-01
19 0.215755D-01 -0.633084D-01 -0.403420D-02 0.700946D-01
20 -0.293722D-01 -0.594997D-01 -0.462717D-02 0.958676D-02 0.646247D-01
21 -0.523514D-02 -0.895372D-02 -0.176546D-02 -0.128607D-02 0.139697D-01
22 -0.527705D-02 0.104779D-01 -0.373587D-02 0.106766D-01 -0.233241D-02
23 0.713784D-02 -0.415273D-02 0.522615D-02 0.101523D-02 -0.124558D-01
24 -0.206199D-02 0.300671D-02 0.468594D-03 -0.127412D-01 0.118849D-01
25 -0.719381D-02 0.769816D-02 -0.436535D-02 0.989677D-02 -0.568063D-03
26 0.522108D-02 -0.693244D-02 0.459666D-02 0.235406D-03 -0.106915D-01
27 -0.397875D-02 0.227010D-03 -0.160888D-03 -0.135210D-01 0.136492D-01
28 -0.309207D-02 0.415994D-02 -0.503083D-02 0.120226D-01 -0.821503D-03
29 0.932283D-02 -0.104707D-01 0.393119D-02 0.236122D-02 -0.109449D-01
30 0.122992D-03 -0.331121D-02 -0.826366D-03 -0.113952D-01 0.133958D-01
31 -0.250532D-01 0.407310D-02 0.952987D-03 -0.102324D-01 0.621930D-02
32 -0.461672D-02 -0.168758D-01 0.160051D-01 0.215603D-01 0.136036D-01
33 0.286612D-01 0.162085D-01 -0.161370D-01 -0.127538D-01 -0.213017D-01
21 22 23 24 25
21 0.193491D+00
22 -0.881821D-03 0.175546D-01
23 -0.395977D-02 0.324401D-02 0.161848D-01
24 0.447878D-02 0.348100D-02 0.264517D-02 0.180472D-01
25 -0.463608D-03 0.612004D-02 -0.751806D-02 -0.806565D-02 0.168438D-01
26 -0.354156D-02 -0.819059D-02 0.542271D-02 -0.890148D-02 0.320569D-02
27 0.489700D-02 -0.795360D-02 -0.811690D-02 0.650058D-02 0.265810D-02
28 -0.572448D-03 0.580801D-02 -0.701290D-02 -0.743547D-02 0.536237D-02
29 -0.365040D-02 -0.850262D-02 0.592787D-02 -0.827130D-02 -0.827573D-02
30 0.478816D-02 -0.826563D-02 -0.761174D-02 0.713076D-02 -0.882332D-02
31 -0.583553D-03 0.148471D-02 0.988363D-03 -0.494784D-02 0.360288D-02
32 0.198951D-02 -0.116783D-02 -0.741836D-03 0.266712D-02 -0.192411D-02
33 -0.304071D-02 -0.634763D-03 -0.479544D-03 0.168279D-02 -0.125199D-02
26 27 28 29 30
26 0.168190D-01
27 0.249480D-02 0.171123D-01
28 -0.745853D-02 -0.788110D-02 0.161367D-01
29 0.615477D-02 -0.804441D-02 0.331583D-02 0.177463D-01
30 -0.816943D-02 0.657307D-02 0.289326D-02 0.354715D-02 0.182896D-01
31 0.310653D-02 -0.282967D-02 0.157502D-02 0.107867D-02 -0.485753D-02
32 -0.149812D-02 0.191084D-02 -0.978340D-03 -0.552344D-03 0.285661D-02
33 -0.109677D-02 0.106556D-02 -0.408659D-03 -0.253440D-03 0.190889D-02
31 32 33
31 0.176598D-01
32 -0.691993D-02 0.234841D-01
33 -0.654917D-02 -0.132002D-01 0.236537D-01
Final forces over variables, Energy=-1.54517123D+02:
-1.28801057D-05-1.08910330D-06 1.19537753D-05-2.38199541D-05
1.46185253D-05-9.06731423D-06-7.07373220D-06 2.92929681D-05
6.25502016D-06 1.08883788D-06-2.31416415D-06 1.09848154D-06
-1.38041685D-05 7.99847081D-06 6.06318265D-06-1.93985039D-05
3.20785183D-06 5.39216995D-06 5.12306302D-06-1.02543551D-06
-6.81630204D-06 2.72534148D-06 9.96260701D-07-1.08659396D-05
5.46368781D-06 3.73460704D-06-8.12759323D-06 7.75600688D-06
6.02692610D-06-5.83527417D-06 1.09997992D-05-3.16372583D-06
-1.13920874D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000029293 RMS 0.000010352
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.
Eigenvalues --- 0.00330 0.00378 0.04791 0.04811 0.05318
Eigenvalues --- 0.06348 0.10698 0.12508 0.13336 0.13765
Eigenvalues --- 0.17175 0.18137 0.25335 0.31842 0.33455
Eigenvalues --- 0.35190 0.35411 0.35692 0.36152 0.39542
Eigenvalues --- 0.512411000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
Angle between quadratic step and forces= 63.11 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00012057 RMS(Int)= 0.00000002
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.06941 -0.00001 0.00000 -0.00003 -0.00003 2.06938
R2 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807
R3 2.06392 0.00001 0.00000 0.00003 0.00003 2.06395
R4 2.87222 -0.00002 0.00000 -0.00007 -0.00007 2.87215
R5 2.07754 0.00001 0.00000 0.00004 0.00004 2.07758
R6 2.06415 -0.00001 0.00000 -0.00002 -0.00002 2.06413
R7 2.69960 -0.00001 0.00000 -0.00002 -0.00002 2.69957
R8 1.83641 0.00003 0.00000 0.00006 0.00006 1.83647
A1 1.88203 0.00001 0.00000 0.00001 0.00001 1.88205
A2 1.89024 0.00000 0.00000 0.00004 0.00004 1.89029
A3 1.93305 0.00000 0.00000 0.00005 0.00005 1.93309
A4 1.89957 0.00000 0.00000 -0.00002 -0.00002 1.89954
A5 1.93841 -0.00001 0.00000 -0.00013 -0.00013 1.93828
A6 1.91931 0.00001 0.00000 0.00005 0.00005 1.91936
A7 1.92823 0.00001 0.00000 0.00008 0.00008 1.92832
A8 1.92926 -0.00002 0.00000 -0.00021 -0.00021 1.92905
A9 1.95953 0.00000 0.00000 0.00005 0.00005 1.95957
A10 1.87479 0.00001 0.00000 0.00004 0.00004 1.87483
A11 1.93531 0.00001 0.00000 0.00010 0.00010 1.93541
A12 1.83280 0.00000 0.00000 -0.00007 -0.00007 1.83273
A13 1.86775 -0.00001 0.00000 -0.00003 -0.00003 1.86773
D1 1.06504 0.00000 0.00000 0.00015 0.00015 1.06519
D2 3.13779 0.00000 0.00000 0.00011 0.00011 3.13791
D3 -1.10521 -0.00001 0.00000 -0.00008 -0.00008 -1.10529
D4 -1.02577 0.00001 0.00000 0.00018 0.00018 -1.02558
D5 1.04699 0.00000 0.00000 0.00015 0.00015 1.04713
D6 3.08717 -0.00001 0.00000 -0.00004 -0.00004 3.08712
D7 -3.12950 0.00001 0.00000 0.00026 0.00026 -3.12923
D8 -1.05674 0.00001 0.00000 0.00023 0.00023 -1.05651
D9 0.98344 -0.00001 0.00000 0.00004 0.00004 0.98348
D10 1.09636 0.00001 0.00000 -0.00021 -0.00021 1.09614
D11 -1.06997 0.00000 0.00000 -0.00043 -0.00043 -1.07040
D12 -3.08972 -0.00001 0.00000 -0.00048 -0.00048 -3.09021
Item Value Threshold Converged?
Maximum Force 0.000029 0.000450 YES
RMS Force 0.000010 0.000300 YES
Maximum Displacement 0.000375 0.001800 YES
RMS Displacement 0.000121 0.001200 YES
Predicted change in Energy=-1.194947D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0951 -DE/DX = 0.0 !
! R2 R(1,3) 1.0944 -DE/DX = 0.0 !
! R3 R(1,4) 1.0922 -DE/DX = 0.0 !
! R4 R(1,5) 1.5199 -DE/DX = 0.0 !
! R5 R(5,6) 1.0994 -DE/DX = 0.0 !
! R6 R(5,7) 1.0923 -DE/DX = 0.0 !
! R7 R(5,8) 1.4286 -DE/DX = 0.0 !
! R8 R(8,9) 0.9718 -DE/DX = 0.0 !
! A1 A(2,1,3) 107.8326 -DE/DX = 0.0 !
! A2 A(2,1,4) 108.303 -DE/DX = 0.0 !
! A3 A(2,1,5) 110.7553 -DE/DX = 0.0 !
! A4 A(3,1,4) 108.8371 -DE/DX = 0.0 !
! A5 A(3,1,5) 111.0629 -DE/DX = 0.0 !
! A6 A(4,1,5) 109.9684 -DE/DX = 0.0 !
! A7 A(1,5,6) 110.4796 -DE/DX = 0.0 !
! A8 A(1,5,7) 110.5382 -DE/DX = 0.0 !
! A9 A(1,5,8) 112.2725 -DE/DX = 0.0 !
! A10 A(6,5,7) 107.4178 -DE/DX = 0.0 !
! A11 A(6,5,8) 110.885 -DE/DX = 0.0 !
! A12 A(7,5,8) 105.0115 -DE/DX = 0.0 !
! A13 A(5,8,9) 107.0143 -DE/DX = 0.0 !
! D1 D(2,1,5,6) 61.0223 -DE/DX = 0.0 !
! D2 D(2,1,5,7) 179.7824 -DE/DX = 0.0 !
! D3 D(2,1,5,8) -63.3239 -DE/DX = 0.0 !
! D4 D(3,1,5,6) -58.7721 -DE/DX = 0.0 !
! D5 D(3,1,5,7) 59.988 -DE/DX = 0.0 !
! D6 D(3,1,5,8) 176.8817 -DE/DX = 0.0 !
! D7 D(4,1,5,6) -179.3069 -DE/DX = 0.0 !
! D8 D(4,1,5,7) -60.5468 -DE/DX = 0.0 !
! D9 D(4,1,5,8) 56.347 -DE/DX = 0.0 !
! D10 D(1,5,8,9) 62.8166 -DE/DX = 0.0 !
! D11 D(6,5,8,9) -61.3047 -DE/DX = 0.0 !
! D12 D(7,5,8,9) -177.0282 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Test job not archived.
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\@
IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE,
OR THE TENACITY OF THE OAK;
IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS
BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS;
IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF
HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY.
-- C. A. COULSON, 1973.
Job cpu time: 0 days 0 hours 0 minutes 35.4 seconds.
File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Sep 1 16:15:29 2015.