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1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 | 1Entering Gaussian System, Link 0=g92
Initial command:
/programs/g92/l1.exe /work/g92-19452.int-inp -scrdir /work
1Entering Link 1 = /programs/g92/l1.exe PID= 16394.
Copyright (c) 1992, Gaussian, Inc.
All Rights Reserved.
This work is based on 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 is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213
Cite this work as:
Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks,
M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman,
B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle,
R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley,
C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker,
J. J. P. Stewart, and J. A. Pople, Gaussian, Inc.,
Pittsburgh PA, 1992.
********************************************
Gaussian 92: IBM-RS6000-G92RevC 18-Jul-1992
12-Jan-1993
********************************************
-------------------------------
#N HF/GEN 5D/7F FREQ SCF=DIRECT
-------------------------------
1/10=4,29=10000,30=1/1,3;
2/12=2/2;
3/5=7,8=11,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4/2;
8/6=4,11=10/1;
10/13=10/2;
11/6=2,8=1,9=11,15=111,16=11/1,2,10;
10/6=1,9=1/2;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
99//99;
-------------------------------------------------
SCF dzp/tzp(O) Methanoldimer C1 E= -230.132207071
-------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
HBR
O1 HBR roh
C1 O1 rco1 HBR w1
HT1 C1 rt1 O1 wt1 HBR d 0
HA1 C1 rab1a O1 wab1a HT1 d1 0
HB1 C1 rab1b O1 wab1b HT1 d2 0
X HBR 1. O1 half C1 180. 0
O2 HBR rbr X half O1 b 0
H O2 rohf HBR wf X p 0
C2 O2 rco2 H wc2 HBR q 0
HT2 C2 rt2 O2 wt2 H r 0
HA2 C2 rab2a O2 wab2a HT2 da 0
HB2 C2 rab2b O2 wab2b HT2 db 0
Variables:
roh 0.95086
rco1 1.39157
rt1 1.08823
rab1a 1.09427
rab1b 1.09411
rbr 2.00433
rohf 0.9466
rco2 1.40253
rt2 1.08607
rab2a 1.09138
rab2b 1.09131
w1 109.5082
wt1 108.0175
wab1a 112.2759
wab1b 112.2854
half 90.998
wf 124.1089
wc2 110.361
wt2 107.2949
wab2a 111.5581
wab2b 111.72
d 179.3123
d1 118.9649
d2 -119.0422
b 186.6564
p -85.7607
q -148.8585
r 178.6639
da 118.8855
db -118.7838
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
0Initialization pass.
---------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- -----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! roh 0.9509 calculate D2E/DX2 analytically !
! rco1 1.3916 calculate D2E/DX2 analytically !
! rt1 1.0882 calculate D2E/DX2 analytically !
! rab1a 1.0943 calculate D2E/DX2 analytically !
! rab1b 1.0941 calculate D2E/DX2 analytically !
! rbr 2.0043 calculate D2E/DX2 analytically !
! rohf 0.9466 calculate D2E/DX2 analytically !
! rco2 1.4025 calculate D2E/DX2 analytically !
! rt2 1.0861 calculate D2E/DX2 analytically !
! rab2a 1.0914 calculate D2E/DX2 analytically !
! rab2b 1.0913 calculate D2E/DX2 analytically !
! w1 109.5082 calculate D2E/DX2 analytically !
! wt1 108.0175 calculate D2E/DX2 analytically !
! wab1a 112.2759 calculate D2E/DX2 analytically !
! wab1b 112.2854 calculate D2E/DX2 analytically !
! half 90.998 calculate D2E/DX2 analytically !
! wf 124.1089 calculate D2E/DX2 analytically !
! wc2 110.361 calculate D2E/DX2 analytically !
! wt2 107.2949 calculate D2E/DX2 analytically !
! wab2a 111.5581 calculate D2E/DX2 analytically !
! wab2b 111.72 calculate D2E/DX2 analytically !
! d 179.3123 calculate D2E/DX2 analytically !
! d1 118.9649 calculate D2E/DX2 analytically !
! d2 -119.0422 calculate D2E/DX2 analytically !
! b 186.6564 calculate D2E/DX2 analytically !
! p -85.7607 calculate D2E/DX2 analytically !
! q -148.8585 calculate D2E/DX2 analytically !
! r 178.6639 calculate D2E/DX2 analytically !
! da 118.8855 calculate D2E/DX2 analytically !
! db -118.7838 calculate D2E/DX2 analytically !
------------------------------------------------------------------------
Initial trust radius is 3.000D-01.
Number of steps in this run= 40 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 H
2 2 O 1 .950864( 1)
3 3 C 2 1.391572( 2) 1 109.508( 13)
4 4 H 3 1.088234( 3) 2 108.018( 14) 1 179.312( 24) 0
5 5 H 3 1.094269( 4) 2 112.276( 15) 4 118.965( 25) 0
6 6 H 3 1.094109( 5) 2 112.285( 16) 4 -119.042( 26) 0
7 X 1 1.000000( 6) 2 90.998( 17) 3 180.000( 27) 0
8 7 O 1 2.004334( 7) 7 90.998( 18) 2 186.656( 28) 0
9 8 H 8 .946603( 8) 1 124.109( 19) 7 -85.761( 29) 0
10 9 C 8 1.402532( 9) 9 110.361( 20) 1 -148.858( 30) 0
11 10 H 10 1.086067( 10) 8 107.295( 21) 9 178.664( 31) 0
12 11 H 10 1.091382( 11) 8 111.558( 22) 11 118.886( 32) 0
13 12 H 10 1.091308( 12) 8 111.720( 23) 11 -118.784( 33) 0
------------------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .000000 .000000 .000000
2 8 .000000 .000000 .950864
3 6 1.311687 .000000 1.415568
4 1 1.283402 .012421 2.503363
5 1 1.862871 -.891765 1.101917
6 1 1.870434 .879129 1.080890
7 -1 -.999848 .000000 -.017418
8 8 .069575 .232297 -1.989611
9 1 .031677 -.482414 -2.609135
10 6 -.511025 1.385066 -2.538357
11 1 -.462639 2.162527 -1.781551
12 1 .030721 1.724827 -3.422771
13 1 -1.557578 1.223704 -2.802255
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H .000000
2 O .950864 .000000
3 C 1.929859 1.391572 .000000
4 H 2.813202 2.014331 1.088234 .000000
5 H 2.340887 2.070833 1.094269 1.765612 .000000
6 H 2.332319 2.070820 1.094109 1.766131 1.771034
7 X 1.000000 1.391857 2.719677 3.401135 3.200518
8 O 2.004334 2.950457 3.632086 4.659243 3.746595
9 H 2.653547 3.592676 4.250809 5.286711 4.158455
10 C 2.936463 3.788696 4.568831 5.524769 4.906215
11 H 2.839803 3.515203 4.248097 5.102167 4.801155
12 H 3.832928 4.701559 5.293905 6.294491 5.538604
13 H 3.431638 4.243749 5.245967 6.139053 5.605109
6 7 8 9 10
6 H .000000
7 X 3.196509 .000000
8 O 3.617936 2.255477 .000000
9 H 4.341786 2.830859 .946603 .000000
10 C 4.361912 2.917618 1.402532 1.946026 .000000
11 H 3.909464 2.842056 2.013039 2.815129 1.086067
12 H 4.937886 3.953927 2.069566 2.352428 1.091382
13 H 5.191225 3.092545 2.071450 2.339629 1.091308
11 12 13
11 H .000000
12 H 1.768782 .000000
13 H 1.766951 1.777318 .000000
Interatomic angles:
H1-O2-C3=109.5082 O2-C3-H4=108.0175 O2-C3-H5=112.2759
H4-C3-H5=107.9935 O2-C3-H6=112.2854 H4-C3-H6=108.0514
H5-C3-H6=108.0534 O2-H1-X7= 90.998 O2-H1-O8=173.0511
X7-H1-O8= 90.998 H1-O8-H9=124.1089 H1-O8-C10=117.9868
H9-O8-C10=110.361 O8-C10-H11=107.2949 O8-C10-H12=111.5581
H11-C10-H12=108.6459 O8-C10-H13=111.72 H11-C10-H13=108.4863
H12-C10-H13=109.0322
STOICHIOMETRY C2H8O2
FRAMEWORK GROUP C1[X(C2H8O2)]
DEG. OF FREEDOM 30
FULL POINT GROUP C1 NOP 1
LARGEST ABELIAN SUBGROUP C1 NOP 1
LARGEST CONCISE ABELIAN SUBGROUP C1 NOP 1
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 1 .565386 -.138268 -.473682
2 8 1.439762 -.511522 -.490728
3 6 2.268781 .207615 .364867
4 1 3.257354 -.246422 .336079
5 1 2.368728 1.254575 .062692
6 1 1.915678 .185753 1.400200
7 8 -1.300070 .548589 -.217445
8 1 -1.705389 1.202521 -.768939
9 6 -2.266316 -.339576 .277155
10 1 -1.746996 -1.078539 .880299
11 1 -2.997337 .172303 .905408
12 1 -2.789755 -.856688 -.528797
----------------------------------------------------------
Rotational constants (GHZ): 18.1941448 2.1178691 2.0793357
Isotopes: H-1,O-16,C-12,H-1,H-1,H-1,O-16,H-1,C-12,H-1,H-1,H-1
General basis read from cards: (S, S=P, 5D, 7F)
SIGNIFICANT RENORMALIZATION REQUIRED .9741348691D+00
There are 108 symmetry adapted basis functions of A symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
108 basis functions 164 primitive gaussians
18 alpha electrons 18 beta electrons
nuclear repulsion energy 128.1088434186 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 1.128D-02
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
PROJECTED INDO GUESS.
Alpha deviation from unit magnitude is 6.22D-15 for orbital 30.
Alpha deviation from orthogonality is 4.15D-15 for orbitals 54 30.
A Direct SCF calculation will be performed.
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Two-electron integral symmetry used by symmetrizing Fock matrices.
IEnd= 56018 IEndB= 56018 NGot= 2000000 MDV= 1960863
LenX= 1960863
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=1 JSym2E=1.
Fock matrices symmetrized in FoFDir.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF DONE: E(RHF) = -230.132207071 A.U. AFTER 13 CYCLES
CONVG = .3721D-08 -V/T = 2.0007
S**2 = .0000
KE= 2.299720885995D+02 PE=-7.986291896024D+02 EE= 2.104160505134D+02
Range of M.O.s used for correlation: 1 108
NBasis= 108 NAE= 18 NBE= 18 NFC= 0 NFV= 0
NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90
Minotr: Closed-shell wavefunction.
Direct CPHF calculation.
Solving linear equations simultaneously.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
Differentiating once with respect to electric field.
with respect to dipole field.
MDV= 2000000
MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4.
IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E=2 JSym2E=2.
Integrals replicated using symmetry in FoFDir.
There are 3 degrees of freedom in the 1st order CPHF.
3 vectors were produced by pass 0.
AX will form 3 AO Fock derivatives at one time.
3 vectors were produced by pass 1.
3 vectors were produced by pass 2.
3 vectors were produced by pass 3.
3 vectors were produced by pass 4.
3 vectors were produced by pass 5.
3 vectors were produced by pass 6.
3 vectors were produced by pass 7.
3 vectors were produced by pass 8.
3 vectors were produced by pass 9.
Inv2: IOpt= 1 Iter= 1 AM= 8.33D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 30 with in-core refinement.
Grad1E: Ngot = 2000000
Grad1E: In-core method used.
RysSet: KIntrp= 12920 KCalc= 0 KAssym= 43864
Using generalized density number 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: can do 12 atoms at a time, so will make 1 passes doing MaxLOS=2.
MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0.
Symmetry not used in FoFDir.
FoFDir used for L=0 through L=2.
Minotr: Closed-shell wavefunction.
Direct CPHF calculation.
Solving linear equations simultaneously.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
MDV= 2000000
MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4.
IRaf= 0 NMat= 39 IRICut= 19 DoRegI=T DoRafI=T ISym2E=2 JSym2E=2.
Integrals replicated using symmetry in FoFDir.
There are 39 degrees of freedom in the 1st order CPHF.
36 vectors were produced by pass 0.
AX will form 36 AO Fock derivatives at one time.
36 vectors were produced by pass 1.
36 vectors were produced by pass 2.
36 vectors were produced by pass 3.
36 vectors were produced by pass 4.
36 vectors were produced by pass 5.
20 vectors were produced by pass 6.
3 vectors were produced by pass 7.
Inv2: IOpt= 1 Iter= 1 AM= 3.55D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 239 with in-core refinement.
Compute integral second derivatives.
... and contract with generalized density number 0.
Use density number 0.
RysSet: KIntrp= 14186 KCalc= 0 KAssym= 42598
L702 exits ... SP integral derivatives will be done elsewhere.
Compute integral second derivatives.
Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F).
MinBra= 0 MaxBra= 2 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 2 MinLRy= 3.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0.
Symmetry not used in FoFDir.
Full mass-weighted force constant matrix:
Low frequencies --- -.2893 -.0019 -.0008 .0010 .1573 .3052
Low frequencies --- 28.6648 37.0383 47.5427
0Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3 4 5
?A ?A ?A ?A ?A
Frequencies --- 28.6648 37.0383 47.5427 94.1158 128.4749
Reduced masses --- 2.5757 2.0394 1.2865 2.7365 1.2149
Force constants --- .0012 .0016 .0017 .0143 .0118
IR Intensities --- 7.0450 1.2617 18.8681 4.8286 .1191
Raman Activities --- .1807 .1225 .1973 .0257 .0108
Depolarizations --- .7372 .6769 .7381 .7479 .7345
Coord Atom Element:
1 1 1 .03460 -.03101 .02478 .07598 .06326
2 1 1 -.02822 .12800 -.09975 .24107 .03006
3 1 1 -.15105 -.14058 -.05954 .13837 -.11866
1 2 8 .08013 -.08611 .04944 .02049 .06147
2 2 8 .07872 -.00780 -.04433 .11277 .02359
3 2 8 -.15541 .01509 -.00034 .06061 -.06567
1 3 6 -.10295 -.08688 -.04145 .23909 .00194
2 3 6 -.05753 -.03220 .06302 -.08351 -.00350
3 3 6 .13636 .03661 -.00286 .01228 .01614
1 4 1 -.03917 -.16308 -.01100 .14490 -.13338
2 4 1 .08324 -.21162 .12400 -.28154 -.32739
3 4 1 .10526 .25011 .07926 -.09749 .47729
1 5 1 -.21376 .14410 -.09119 .42372 .43825
2 5 1 .04348 -.09349 .04989 -.09195 -.11909
3 5 1 .45067 -.09905 -.06564 .04335 -.24324
1 6 1 -.20414 -.24678 -.09572 .33354 -.35667
2 6 1 -.40484 .17909 .10830 -.05427 .39790
3 6 1 .09481 -.01358 -.02054 .04560 -.09910
1 7 8 .01464 -.01867 .04347 -.16033 -.01116
2 7 8 -.08461 .09613 -.06887 -.03321 -.02282
3 7 8 -.12297 -.09574 -.00789 -.12781 .04554
1 8 1 .00090 -.22616 .06819 -.24467 .02334
2 8 1 -.17266 .12212 .19187 -.00071 -.01945
3 8 1 -.21749 .08847 .28373 -.02638 .02373
1 9 6 .00993 .20314 -.05352 -.09510 -.05478
2 9 6 .07560 -.06780 .04049 -.00630 .00293
3 9 6 .15337 .04457 -.00239 .04637 .00755
1 10 1 .02263 .44457 -.07923 .01196 -.11050
2 10 1 .17110 -.10860 -.28096 -.10946 .04144
3 10 1 .25970 -.21350 -.37406 -.17218 .10243
1 11 1 .09864 .33200 .26162 .11658 -.11706
2 11 1 .24896 -.22957 .04524 -.01281 .03831
3 11 1 .11535 .32644 .36061 .29899 -.09364
1 12 1 -.09619 .02509 -.42126 -.35711 .02354
2 12 1 -.06274 .00285 .42563 .11643 -.04720
3 12 1 .31106 .11498 -.01070 .13791 -.01145
6 7 8 9 10
?A ?A ?A ?A ?A
Frequencies --- 171.5081 351.6972 658.9972 1154.4504 1177.3381
Reduced masses --- 4.3297 1.0921 1.0466 1.1121 5.0572
Force constants --- .0750 .0796 .2678 .8732 4.1301
IR Intensities --- .6744 130.5293 135.3194 15.8372 149.7075
Raman Activities --- .1834 2.3485 1.4362 3.1882 7.1262
Depolarizations --- .5783 .7441 .7495 .4920 .4019
Coord Atom Element:
1 1 1 .23999 .01970 .23773 .00880 -.04050
2 1 1 -.27346 .06953 .59555 .02529 -.08686
3 1 1 -.25704 -.08063 -.74331 -.04575 -.16458
1 2 8 .27679 -.00750 -.01159 .00088 -.01308
2 2 8 -.19682 .00199 -.02268 -.00015 -.01642
3 2 8 -.04834 .01098 .03221 .00218 -.01462
1 3 6 .01398 .00497 .00096 -.00157 .00630
2 3 6 .03326 -.00246 .00011 -.00064 .03436
3 3 6 .02714 -.00100 .00106 -.00026 .03114
1 4 1 .15100 .00840 .01807 -.00167 -.05482
2 4 1 .33145 .00665 .04189 -.00065 -.08518
3 4 1 .06851 -.03217 -.06446 -.00791 -.09643
1 5 1 -.29382 -.00815 -.05021 .00365 .11227
2 5 1 .06937 .00274 .00638 -.00046 .02276
3 5 1 .06023 .01138 .01031 -.00052 .03313
1 6 1 -.04855 .03289 .05117 .00537 .10966
2 6 1 -.10892 -.01905 -.02741 .00158 .01033
3 6 1 .00118 .00901 .01843 .00207 .06248
1 7 8 -.24488 .00797 .01263 .01336 -.25243
2 7 8 .20164 -.04349 -.01036 .01024 -.24399
3 7 8 .01616 -.05863 .02049 -.00395 .14003
1 8 1 -.42130 -.11480 -.00515 .61760 .21739
2 8 1 .15996 .53257 -.09890 .28421 -.05350
3 8 1 .09676 .71642 -.07312 -.12406 .04901
1 9 6 -.03174 .00006 -.01649 -.09430 .24244
2 9 6 -.03065 .00334 -.00226 -.01103 .28795
3 9 6 .01439 .00532 .00292 -.00700 -.16980
1 10 1 .15184 -.02681 -.05136 .40845 .48439
2 10 1 .06700 .15689 -.02326 .25370 .40815
3 10 1 -.02273 .21577 .00324 -.11696 -.22460
1 11 1 -.13478 -.10241 -.01470 -.06215 .20553
2 11 1 -.22466 .07958 .02625 -.26521 .04308
3 11 1 .05404 -.17683 -.01754 .23234 .01665
1 12 1 .06067 .12370 -.01719 -.06459 .21810
2 12 1 -.12835 -.18069 .02949 -.31958 .03643
3 12 1 .01534 .04187 -.01740 .17537 -.01500
11 12 13 14 15
?A ?A ?A ?A ?A
Frequencies --- 1193.2431 1202.5915 1277.7388 1278.6059 1473.9405
Reduced masses --- 1.1215 6.2817 1.2694 1.2781 1.3190
Force constants --- .9409 5.3526 1.2210 1.2311 1.6883
IR Intensities --- 37.4009 95.0171 3.4914 3.7260 40.7189
Raman Activities --- 1.9233 9.1452 3.7330 3.9734 2.3992
Depolarizations --- .4999 .3857 .7493 .7499 .6522
Coord Atom Element:
1 1 1 .16092 .18751 .00130 .00006 -.00689
2 1 1 .42189 .00376 .00314 .00152 -.02214
3 1 1 .37152 .05872 -.00154 -.00005 .01495
1 2 8 -.02112 .26183 -.00027 -.01615 -.00134
2 2 8 .00276 .21517 .00115 -.03857 .00211
3 2 8 -.00430 .26128 -.00155 .04667 -.00011
1 3 6 .05291 -.30062 -.00030 .03507 .00213
2 3 6 -.06520 -.23196 -.00273 .08465 -.00035
3 3 6 -.03483 -.28834 .00319 -.10400 -.00009
1 4 1 .26784 -.30827 .00420 -.07365 .00032
2 4 1 .37259 -.26433 .00752 -.17182 -.00444
3 4 1 .38870 -.31315 -.00387 .20901 .00669
1 5 1 -.35982 -.19634 -.01079 .29284 -.01275
2 5 1 -.04208 -.20204 -.00771 .25442 -.00153
3 5 1 -.09369 -.23992 -.01673 .55085 -.00473
1 6 1 -.33958 -.20819 .00952 -.38089 -.00392
2 6 1 .00822 -.21971 .01460 -.47860 -.00228
3 6 1 -.16652 -.23125 .00701 -.26316 -.00210
1 7 8 -.01684 -.02451 .00881 .00015 .08979
2 7 8 -.01722 -.01843 -.03518 -.00144 -.01433
3 7 8 .00693 .01275 -.04952 -.00121 .02346
1 8 1 .02281 .00399 .00488 .00162 -.66558
2 8 1 .00489 -.01401 -.00232 .00021 -.35708
3 8 1 .00638 -.00118 -.00718 -.00026 .16083
1 9 6 .01319 .02186 -.01828 -.00073 -.08945
2 9 6 .01732 .02480 .07866 .00274 .06619
3 9 6 -.01038 -.01407 .11007 .00295 -.06234
1 10 1 .03465 .03369 .03907 .00365 .29175
2 10 1 .02865 .03053 -.15844 -.00272 .27317
3 10 1 -.01542 -.01608 -.22970 -.00761 -.15016
1 11 1 .01642 .01701 -.46807 -.01391 .00780
2 11 1 .00886 -.00081 -.48396 -.01554 -.17682
3 11 1 .00233 .00229 .05469 .00280 .25634
1 12 1 .01216 .02332 .50553 .01525 .02516
2 12 1 -.00330 .01083 .26310 .00696 -.29876
3 12 1 .00332 -.00792 -.34076 -.00994 .09098
16 17 18 19 20
?A ?A ?A ?A ?A
Frequencies --- 1523.4072 1603.1771 1604.0468 1606.7279 1607.8853
Reduced masses --- 1.2576 1.1366 1.1306 1.0531 1.0524
Force constants --- 1.7196 1.7211 1.7139 1.6017 1.6031
IR Intensities --- 43.3403 21.3650 4.2885 2.7211 5.7259
Raman Activities --- 1.0286 7.7454 6.6821 15.1409 10.4168
Depolarizations --- .6551 .7474 .6819 .7468 .7469
Coord Atom Element:
1 1 1 -.30894 .01901 .02366 -.00924 .01504
2 1 1 -.57081 .02422 .02946 -.01527 .02501
3 1 1 -.55546 .01562 .04290 .00117 .02503
1 2 8 -.03408 .00134 .00629 -.00292 .00178
2 2 8 .06516 -.00234 -.00243 -.00474 -.00346
3 2 8 .04158 .00230 -.00002 .00604 -.00015
1 3 6 .09156 .03465 .06921 -.02907 .01567
2 3 6 -.06420 .01131 .03074 -.04246 .00297
3 3 6 -.02151 .04059 .05004 .03016 .02105
1 4 1 .20618 -.03871 -.15506 .21004 -.01742
2 4 1 .15819 -.10460 -.39261 .50117 -.04337
3 4 1 .19594 -.34420 -.39224 -.44557 -.20519
1 5 1 -.25991 -.08771 -.38407 .53863 -.02905
2 5 1 -.01072 -.01355 .01783 -.05386 -.00012
3 5 1 .05656 -.09018 -.11826 .08626 -.01385
1 6 1 -.20476 -.33890 -.41068 -.34353 -.18489
2 6 1 .12480 .00683 .02169 .14302 .04064
3 6 1 -.12154 -.09941 -.12246 -.09474 -.05213
1 7 8 -.00030 .00089 .00042 .00005 .00069
2 7 8 .00249 .00697 -.00268 -.00034 -.00589
3 7 8 .00159 -.00525 .00447 .00213 -.00653
1 8 1 .00583 .04113 -.02054 -.01568 -.00253
2 8 1 .00029 .02756 -.01110 -.00788 -.00775
3 8 1 -.00651 -.01214 .01110 .00490 -.00580
1 9 6 .00333 .04967 -.02678 -.01284 -.00286
2 9 6 -.00163 .06805 -.02712 -.00823 -.04268
3 9 6 -.00071 -.03894 .03708 .01503 -.03747
1 10 1 -.00610 -.51638 .31674 .11811 -.00304
2 10 1 .00468 -.25431 .00762 -.01510 .43054
3 10 1 .01594 .07368 -.22773 -.10944 .53880
1 11 1 -.00499 -.05759 -.01790 .00753 .09781
2 11 1 -.01278 -.36042 .29870 .13358 -.26223
3 11 1 -.00174 .19894 -.23446 -.08592 .28966
1 12 1 -.01142 -.06023 .03603 .03870 -.06761
2 12 1 .01644 -.34423 .06647 -.00146 .43855
3 12 1 -.00378 .28488 -.06694 -.02434 -.27515
21 22 23 24 25
?A ?A ?A ?A ?A
Frequencies --- 1617.5068 1620.3762 3142.2062 3170.8603 3192.4529
Reduced masses --- 1.0528 1.0628 1.0373 1.0354 1.1060
Force constants --- 1.6229 1.6442 6.0342 6.1335 6.6414
IR Intensities --- 4.2885 4.9323 72.9429 59.2813 97.7102
Raman Activities --- 17.8227 10.3778 135.8969 138.9956 74.8137
Depolarizations --- .7335 .7287 .0486 .0451 .7497
Coord Atom Element:
1 1 1 .00637 .05143 .01314 .00558 .00077
2 1 1 .01400 .08571 -.00173 -.00198 .00088
3 1 1 .00677 .08483 .00327 .00009 -.00105
1 2 8 .00232 .00900 .00071 -.00046 .00011
2 2 8 -.00296 -.01547 .00122 .00019 .00032
3 2 8 -.00171 -.00975 .00124 .00001 -.00038
1 3 6 .00316 -.00514 .00732 .00014 -.02348
2 3 6 -.00907 -.04855 .03980 -.00116 -.05667
3 3 6 -.00800 -.04176 .03221 -.00037 .07190
1 4 1 -.01881 -.05009 -.27558 -.00044 -.01631
2 4 1 -.04820 -.11004 .13107 .00033 -.00762
3 4 1 -.02173 -.08564 .01094 .00026 .01632
1 5 1 -.06071 -.15149 -.05873 .00120 .04542
2 5 1 .04200 .18218 -.64941 .01363 .66364
3 5 1 .13314 .63120 .20542 -.00408 -.19513
1 6 1 .00800 .07519 .22061 -.00271 .24788
2 6 1 .14580 .66858 .02862 -.00030 .01230
3 6 1 .00233 .02454 -.62190 .00805 -.66953
1 7 8 -.01745 .00337 .00015 .00087 .00006
2 7 8 .00311 -.00084 -.00007 .00096 .00004
3 7 8 -.00438 .00089 -.00015 -.00059 -.00006
1 8 1 .07066 -.01630 .00078 .00236 -.00093
2 8 1 .04318 -.00896 .00040 .00482 -.00011
3 8 1 -.01991 .00514 .00047 -.00345 -.00001
1 9 6 -.05860 .01584 .00076 .04680 -.00040
2 9 6 -.00384 .00631 -.00017 .01661 -.00014
3 9 6 -.00282 -.00149 -.00040 -.00613 -.00037
1 10 1 -.17308 .01007 .00195 .16929 .00123
2 10 1 -.09285 .00016 -.00302 -.23365 -.00119
3 10 1 .00998 -.00840 .00278 .19151 .00114
1 11 1 .48319 -.11140 -.00905 -.43762 .00075
2 11 1 .26887 -.07642 .00702 .32385 -.00038
3 11 1 .37288 -.07489 .00820 .38759 -.00080
1 12 1 .58465 -.13105 -.00300 -.30308 .00285
2 12 1 -.22148 .02046 -.00310 -.30883 .00307
3 12 1 -.25787 .07883 -.00515 -.49332 .00442
26 27 28 29 30
?A ?A ?A ?A ?A
Frequencies --- 3236.5439 3260.7179 3295.8762 4068.5237 4143.2016
Reduced masses --- 1.1080 1.1003 1.1035 1.0675 1.0673
Force constants --- 6.8385 6.8928 7.0624 10.4109 10.7944
IR Intensities --- 63.4956 61.1487 27.7454 389.7878 73.6084
Raman Activities --- 79.0004 95.6203 64.0391 97.8187 62.2059
Depolarizations --- .7498 .5502 .6374 .2927 .2966
Coord Atom Element:
1 1 1 -.00009 -.00792 -.00117 -.91869 -.04277
2 1 1 -.00130 .00961 -.00126 .38647 .01787
3 1 1 -.00090 .00502 .00105 .01292 -.00017
1 2 8 .00000 .00130 .00010 .05838 .00272
2 2 8 .00008 -.00091 .00005 -.02365 -.00106
3 2 8 .00006 -.00029 -.00003 -.00007 .00001
1 3 6 -.00038 -.07661 -.00034 .00080 -.00002
2 3 6 .00018 .04851 -.00013 -.00056 -.00007
3 3 6 -.00043 .01375 .00027 -.00016 -.00003
1 4 1 .00591 .86196 .00272 -.01478 -.00027
2 4 1 -.00260 -.40771 -.00126 .00336 .00005
3 4 1 -.00009 -.03443 -.00013 -.00237 -.00008
1 5 1 .00014 -.02539 .00027 -.00302 -.00009
2 5 1 .00028 -.18312 .00248 -.00641 .00001
3 5 1 .00003 .06582 -.00069 -.00110 -.00005
1 6 1 -.00157 .06341 .00078 -.00109 -.00003
2 6 1 -.00008 .01820 .00004 -.00178 .00001
3 6 1 .00482 -.19517 -.00247 -.00701 -.00035
1 7 8 -.00003 -.00006 -.00105 .00129 -.02551
2 7 8 .00036 -.00009 .00100 -.00234 .04417
3 7 8 .00050 .00001 -.00087 .00194 -.03680
1 8 1 -.00033 -.00018 .01132 -.02256 .42308
2 8 1 .00074 .00034 -.00411 .03050 -.69107
3 8 1 .00080 -.00012 .00461 -.02621 .58066
1 9 6 .01083 .00013 .05963 .00086 -.00167
2 9 6 -.05560 .00062 -.05374 .00092 .00012
3 9 6 -.07684 .00015 .04746 -.00054 -.00041
1 10 1 -.00078 .00232 -.45968 .00029 .00502
2 10 1 -.00644 -.00307 .63405 -.00139 -.00801
3 10 1 -.01800 .00274 -.52014 .00098 .00650
1 11 1 -.46713 .00005 -.14422 -.00428 -.00155
2 11 1 .34011 -.00032 .11076 -.00019 -.00175
3 11 1 .39212 -.00007 .13988 .00273 .00114
1 12 1 .33977 -.00332 -.10088 -.00265 -.00141
2 12 1 .32230 -.00310 -.11590 -.00241 -.00194
3 12 1 .53243 -.00483 -.17607 -.00138 .00142
0Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
?A ?A ?A
Frequencies -- 28.6648 37.0383 47.5427
Red. masses -- 2.5757 2.0394 1.2865
Frc consts -- .0012 .0016 .0017
IR Inten -- 7.0450 1.2617 18.8681
Raman Activ -- .1807 .1225 .1973
Depolar -- .7372 .6769 .7381
Atom AN X Y Z X Y Z X Y Z
1 1 .03 -.03 -.15 -.03 .13 -.14 .02 -.10 -.06
2 8 .08 .08 -.16 -.09 -.01 .02 .05 -.04 .00
3 6 -.10 -.06 .14 -.09 -.03 .04 -.04 .06 .00
4 1 -.04 .08 .11 -.16 -.21 .25 -.01 .12 .08
5 1 -.21 .04 .45 .14 -.09 -.10 -.09 .05 -.07
6 1 -.20 -.40 .09 -.25 .18 -.01 -.10 .11 -.02
7 8 .01 -.08 -.12 -.02 .10 -.10 .04 -.07 -.01
8 1 .00 -.17 -.22 -.23 .12 .09 .07 .19 .28
9 6 .01 .08 .15 .20 -.07 .04 -.05 .04 .00
10 1 .02 .17 .26 .44 -.11 -.21 -.08 -.28 -.37
11 1 .10 .25 .12 .33 -.23 .33 .26 .05 .36
12 1 -.10 -.06 .31 .03 .00 .11 -.42 .43 -.01
4 5 6
?A ?A ?A
Frequencies -- 94.1158 128.4749 171.5081
Red. masses -- 2.7365 1.2149 4.3297
Frc consts -- .0143 .0118 .0750
IR Inten -- 4.8286 .1191 .6744
Raman Activ -- .0257 .0108 .1834
Depolar -- .7479 .7345 .5783
Atom AN X Y Z X Y Z X Y Z
1 1 .08 .24 .14 .06 .03 -.12 .24 -.27 -.26
2 8 .02 .11 .06 .06 .02 -.07 .28 -.20 -.05
3 6 .24 -.08 .01 .00 .00 .02 .01 .03 .03
4 1 .14 -.28 -.10 -.13 -.33 .48 .15 .33 .07
5 1 .42 -.09 .04 .44 -.12 -.24 -.29 .07 .06
6 1 .33 -.05 .05 -.36 .40 -.10 -.05 -.11 .00
7 8 -.16 -.03 -.13 -.01 -.02 .05 -.24 .20 .02
8 1 -.24 .00 -.03 .02 -.02 .02 -.42 .16 .10
9 6 -.10 -.01 .05 -.05 .00 .01 -.03 -.03 .01
10 1 .01 -.11 -.17 -.11 .04 .10 .15 .07 -.02
11 1 .12 -.01 .30 -.12 .04 -.09 -.13 -.22 .05
12 1 -.36 .12 .14 .02 -.05 -.01 .06 -.13 .02
7 8 9
?A ?A ?A
Frequencies -- 351.6972 658.9972 1154.4504
Red. masses -- 1.0921 1.0466 1.1121
Frc consts -- .0796 .2678 .8732
IR Inten -- 130.5293 135.3194 15.8372
Raman Activ -- 2.3485 1.4362 3.1882
Depolar -- .7441 .7495 .4920
Atom AN X Y Z X Y Z X Y Z
1 1 .02 .07 -.08 .24 .60 -.74 .01 .03 -.05
2 8 -.01 .00 .01 -.01 -.02 .03 .00 .00 .00
3 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
4 1 .01 .01 -.03 .02 .04 -.06 .00 .00 -.01
5 1 -.01 .00 .01 -.05 .01 .01 .00 .00 .00
6 1 .03 -.02 .01 .05 -.03 .02 .01 .00 .00
7 8 .01 -.04 -.06 .01 -.01 .02 .01 .01 .00
8 1 -.11 .53 .72 -.01 -.10 -.07 .62 .28 -.12
9 6 .00 .00 .01 -.02 .00 .00 -.09 -.01 -.01
10 1 -.03 .16 .22 -.05 -.02 .00 .41 .25 -.12
11 1 -.10 .08 -.18 -.01 .03 -.02 -.06 -.27 .23
12 1 .12 -.18 .04 -.02 .03 -.02 -.06 -.32 .18
10 11 12
?A ?A ?A
Frequencies -- 1177.3381 1193.2431 1202.5915
Red. masses -- 5.0572 1.1215 6.2817
Frc consts -- 4.1301 .9409 5.3526
IR Inten -- 149.7075 37.4009 95.0171
Raman Activ -- 7.1262 1.9233 9.1452
Depolar -- .4019 .4999 .3857
Atom AN X Y Z X Y Z X Y Z
1 1 -.04 -.09 -.16 .16 .42 .37 .19 .00 .06
2 8 -.01 -.02 -.01 -.02 .00 .00 .26 .22 .26
3 6 .01 .03 .03 .05 -.07 -.03 -.30 -.23 -.29
4 1 -.05 -.09 -.10 .27 .37 .39 -.31 -.26 -.31
5 1 .11 .02 .03 -.36 -.04 -.09 -.20 -.20 -.24
6 1 .11 .01 .06 -.34 .01 -.17 -.21 -.22 -.23
7 8 -.25 -.24 .14 -.02 -.02 .01 -.02 -.02 .01
8 1 .22 -.05 .05 .02 .00 .01 .00 -.01 .00
9 6 .24 .29 -.17 .01 .02 -.01 .02 .02 -.01
10 1 .48 .41 -.22 .03 .03 -.02 .03 .03 -.02
11 1 .21 .04 .02 .02 .01 .00 .02 .00 .00
12 1 .22 .04 -.02 .01 .00 .00 .02 .01 -.01
13 14 15
?A ?A ?A
Frequencies -- 1277.7388 1278.6059 1473.9405
Red. masses -- 1.2694 1.2781 1.3190
Frc consts -- 1.2210 1.2311 1.6883
IR Inten -- 3.4914 3.7260 40.7189
Raman Activ -- 3.7330 3.9734 2.3992
Depolar -- .7493 .7499 .6522
Atom AN X Y Z X Y Z X Y Z
1 1 .00 .00 .00 .00 .00 .00 -.01 -.02 .01
2 8 .00 .00 .00 -.02 -.04 .05 .00 .00 .00
3 6 .00 .00 .00 .04 .08 -.10 .00 .00 .00
4 1 .00 .01 .00 -.07 -.17 .21 .00 .00 .01
5 1 -.01 -.01 -.02 .29 .25 .55 -.01 .00 .00
6 1 .01 .01 .01 -.38 -.48 -.26 .00 .00 .00
7 8 .01 -.04 -.05 .00 .00 .00 .09 -.01 .02
8 1 .00 .00 -.01 .00 .00 .00 -.67 -.36 .16
9 6 -.02 .08 .11 .00 .00 .00 -.09 .07 -.06
10 1 .04 -.16 -.23 .00 .00 -.01 .29 .27 -.15
11 1 -.47 -.48 .05 -.01 -.02 .00 .01 -.18 .26
12 1 .51 .26 -.34 .02 .01 -.01 .03 -.30 .09
16 17 18
?A ?A ?A
Frequencies -- 1523.4072 1603.1771 1604.0468
Red. masses -- 1.2576 1.1366 1.1306
Frc consts -- 1.7196 1.7211 1.7139
IR Inten -- 43.3403 21.3650 4.2885
Raman Activ -- 1.0286 7.7454 6.6821
Depolar -- .6551 .7474 .6819
Atom AN X Y Z X Y Z X Y Z
1 1 -.31 -.57 -.56 .02 .02 .02 .02 .03 .04
2 8 -.03 .07 .04 .00 .00 .00 .01 .00 .00
3 6 .09 -.06 -.02 .03 .01 .04 .07 .03 .05
4 1 .21 .16 .20 -.04 -.10 -.34 -.16 -.39 -.39
5 1 -.26 -.01 .06 -.09 -.01 -.09 -.38 .02 -.12
6 1 -.20 .12 -.12 -.34 .01 -.10 -.41 .02 -.12
7 8 .00 .00 .00 .00 .01 -.01 .00 .00 .00
8 1 .01 .00 -.01 .04 .03 -.01 -.02 -.01 .01
9 6 .00 .00 .00 .05 .07 -.04 -.03 -.03 .04
10 1 -.01 .00 .02 -.52 -.25 .07 .32 .01 -.23
11 1 .00 -.01 .00 -.06 -.36 .20 -.02 .30 -.23
12 1 -.01 .02 .00 -.06 -.34 .28 .04 .07 -.07
19 20 21
?A ?A ?A
Frequencies -- 1606.7279 1607.8853 1617.5068
Red. masses -- 1.0531 1.0524 1.0528
Frc consts -- 1.6017 1.6031 1.6229
IR Inten -- 2.7211 5.7259 4.2885
Raman Activ -- 15.1409 10.4168 17.8227
Depolar -- .7468 .7469 .7335
Atom AN X Y Z X Y Z X Y Z
1 1 -.01 -.02 .00 .02 .03 .03 .01 .01 .01
2 8 .00 .00 .01 .00 .00 .00 .00 .00 .00
3 6 -.03 -.04 .03 .02 .00 .02 .00 -.01 -.01
4 1 .21 .50 -.45 -.02 -.04 -.21 -.02 -.05 -.02
5 1 .54 -.05 .09 -.03 .00 -.01 -.06 .04 .13
6 1 -.34 .14 -.09 -.18 .04 -.05 .01 .15 .00
7 8 .00 .00 .00 .00 -.01 -.01 -.02 .00 .00
8 1 -.02 -.01 .00 .00 -.01 -.01 .07 .04 -.02
9 6 -.01 -.01 .02 .00 -.04 -.04 -.06 .00 .00
10 1 .12 -.02 -.11 .00 .43 .54 -.17 -.09 .01
11 1 .01 .13 -.09 .10 -.26 .29 .48 .27 .37
12 1 .04 .00 -.02 -.07 .44 -.28 .58 -.22 -.26
22 23 24
?A ?A ?A
Frequencies -- 1620.3762 3142.2062 3170.8603
Red. masses -- 1.0628 1.0373 1.0354
Frc consts -- 1.6442 6.0342 6.1335
IR Inten -- 4.9323 72.9429 59.2813
Raman Activ -- 10.3778 135.8969 138.9956
Depolar -- .7287 .0486 .0451
Atom AN X Y Z X Y Z X Y Z
1 1 .05 .09 .08 .01 .00 .00 .01 .00 .00
2 8 .01 -.02 -.01 .00 .00 .00 .00 .00 .00
3 6 -.01 -.05 -.04 .01 .04 .03 .00 .00 .00
4 1 -.05 -.11 -.09 -.28 .13 .01 .00 .00 .00
5 1 -.15 .18 .63 -.06 -.65 .21 .00 .01 .00
6 1 .08 .67 .02 .22 .03 -.62 .00 .00 .01
7 8 .00 .00 .00 .00 .00 .00 .00 .00 .00
8 1 -.02 -.01 .01 .00 .00 .00 .00 .00 .00
9 6 .02 .01 .00 .00 .00 .00 .05 .02 -.01
10 1 .01 .00 -.01 .00 .00 .00 .17 -.23 .19
11 1 -.11 -.08 -.07 -.01 .01 .01 -.44 .32 .39
12 1 -.13 .02 .08 .00 .00 -.01 -.30 -.31 -.49
25 26 27
?A ?A ?A
Frequencies -- 3192.4529 3236.5439 3260.7179
Red. masses -- 1.1060 1.1080 1.1003
Frc consts -- 6.6414 6.8385 6.8928
IR Inten -- 97.7102 63.4956 61.1487
Raman Activ -- 74.8137 79.0004 95.6203
Depolar -- .7497 .7498 .5502
Atom AN X Y Z X Y Z X Y Z
1 1 .00 .00 .00 .00 .00 .00 -.01 .01 .01
2 8 .00 .00 .00 .00 .00 .00 .00 .00 .00
3 6 -.02 -.06 .07 .00 .00 .00 -.08 .05 .01
4 1 -.02 -.01 .02 .01 .00 .00 .86 -.41 -.03
5 1 .05 .66 -.20 .00 .00 .00 -.03 -.18 .07
6 1 .25 .01 -.67 .00 .00 .00 .06 .02 -.20
7 8 .00 .00 .00 .00 .00 .00 .00 .00 .00
8 1 .00 .00 .00 .00 .00 .00 .00 .00 .00
9 6 .00 .00 .00 .01 -.06 -.08 .00 .00 .00
10 1 .00 .00 .00 .00 -.01 -.02 .00 .00 .00
11 1 .00 .00 .00 -.47 .34 .39 .00 .00 .00
12 1 .00 .00 .00 .34 .32 .53 .00 .00 .00
28 29 30
?A ?A ?A
Frequencies -- 3295.8762 4068.5237 4143.2016
Red. masses -- 1.1035 1.0675 1.0673
Frc consts -- 7.0624 10.4109 10.7944
IR Inten -- 27.7454 389.7878 73.6084
Raman Activ -- 64.0391 97.8187 62.2059
Depolar -- .6374 .2927 .2966
Atom AN X Y Z X Y Z X Y Z
1 1 .00 .00 .00 -.92 .39 .01 -.04 .02 .00
2 8 .00 .00 .00 .06 -.02 .00 .00 .00 .00
3 6 .00 .00 .00 .00 .00 .00 .00 .00 .00
4 1 .00 .00 .00 -.01 .00 .00 .00 .00 .00
5 1 .00 .00 .00 .00 -.01 .00 .00 .00 .00
6 1 .00 .00 .00 .00 .00 -.01 .00 .00 .00
7 8 .00 .00 .00 .00 .00 .00 -.03 .04 -.04
8 1 .01 .00 .00 -.02 .03 -.03 .42 -.69 .58
9 6 .06 -.05 .05 .00 .00 .00 .00 .00 .00
10 1 -.46 .63 -.52 .00 .00 .00 .01 -.01 .01
11 1 -.14 .11 .14 .00 .00 .00 .00 .00 .00
12 1 -.10 -.12 -.18 .00 .00 .00 .00 .00 .00
-------------------
- THERMOCHEMISTRY -
-------------------
TEMPERATURE 298.150 KELVIN.
PRESSURE 1.00000 ATM.
ATOM 1 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 2 HAS ATOMIC NUMBER 8 AND MASS 15.99491
ATOM 3 HAS ATOMIC NUMBER 6 AND MASS 12.00000
ATOM 4 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 5 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 6 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 7 HAS ATOMIC NUMBER 8 AND MASS 15.99491
ATOM 8 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 9 HAS ATOMIC NUMBER 6 AND MASS 12.00000
ATOM 10 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 11 HAS ATOMIC NUMBER 1 AND MASS 1.00783
ATOM 12 HAS ATOMIC NUMBER 1 AND MASS 1.00783
Molecular mass: 64.05243 amu.
Principle axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 99.19351 852.14954 867.94124
X .99976 -.02113 -.00587
Y -.01950 -.97891 .20338
Z -.01004 -.20321 -.97908
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
ROTATIONAL TEMPERATURES (KELVIN) .87318 .10164 .09979
ROTATIONAL CONSTANTS (GHZ) 18.19414 2.11787 2.07934
ZERO-POINT VIBRATIONAL ENERGY 292902.4 (JOULES/MOL)
70.00536 (KCAL/MOL)
.1115606 (HARTREE/PARTICLE)
WARNING-- EXPLICIT CONSIDERATION OF 7 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 41.24 53.29 68.40 135.41 184.85
(KELVIN) 246.76 506.01 948.14 1660.99 1693.92
1716.80 1730.25 1838.37 1839.62 2120.66
2191.83 2306.60 2307.85 2311.71 2313.38
2327.22 2331.35 4520.91 4562.13 4593.20
4656.64 4691.42 4742.00 5853.66 5961.11
SUM OF THERMAL ENERGIES: .1196252 (HARTREE/PARTICLE)
SUM OF HARTREE-FOCK AND THERMAL ENERGIES: -230.0125819 (HARTREE/PARTICLE)
E CV S
JOULES/MOL JOULES/MOL-KELVIN JOULES/MOL-KELVIN
TOTAL 314075.857 91.156 381.669
ELECTRONIC .000 .000 .000
TRANSLATIONAL 3718.457 12.472 160.625
ROTATIONAL 3718.457 12.472 107.939
VIBRATIONAL 306638.943 66.213 113.104
VIBRATION 1 2482.923 8.301 24.768
VIBRATION 2 2485.567 8.292 22.642
VIBRATION 3 2489.836 8.278 20.573
VIBRATION 4 2521.437 8.173 14.948
VIBRATION 5 2557.871 8.053 12.421
VIBRATION 6 2618.887 7.856 10.121
VIBRATION 7 3047.266 6.576 4.848
E CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 75.066 21.787 91.221
ELECTRONIC .000 .000 .000
TRANSLATIONAL .889 2.981 38.390
ROTATIONAL .889 2.981 25.798
VIBRATIONAL 73.288 15.825 27.033
VIBRATION 1 .593 1.984 5.920
VIBRATION 2 .594 1.982 5.412
VIBRATION 3 .595 1.979 4.917
VIBRATION 4 .603 1.953 3.573
VIBRATION 5 .611 1.925 2.969
VIBRATION 6 .626 1.878 2.419
VIBRATION 7 .728 1.572 1.159
Q LOG10(Q) LN(Q)
TOTAL BOT .300726E-35 -35.521829 -89.854076
TOTAL V=0 .619668E+16 15.792159 28.300746
VIB (BOT) .153927E-47 -47.812687 -110.092779
VIB (BOT) 1 .722353E+01 .858749 1.977343
VIB (BOT) 2 .558747E+01 .747215 1.720526
VIB (BOT) 3 .434919E+01 .638408 1.469989
VIB (BOT) 4 .218301E+01 .339055 .780703
VIB (BOT) 5 .158742E+01 .200692 .462111
VIB (BOT) 6 .117445E+01 .069834 .160799
VIB (BOT) 7 .524022E+00 -.280650 -.646222
VIB (V=0) .317176E+04 3.501301 8.062043
VIB (V=0) 1 .774081E+01 .888786 2.046506
VIB (V=0) 2 .610980E+01 .786027 1.809893
VIB (V=0) 3 .487783E+01 .688227 1.584701
VIB (V=0) 4 .273954E+01 .437677 1.007788
VIB (V=0) 5 .216430E+01 .335318 .772099
VIB (V=0) 6 .177645E+01 .249553 .574618
VIB (V=0) 7 .122429E+01 .087885 .202363
ELECTRONIC .100000E+01 .000000 .000000
TRANSLATIONAL .201495E+08 7.304264 16.818689
ROTATIONAL .969603E+05 4.986594 11.482057
***** AXES RESTORED TO ORIGINAL SET *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 1 .000000184 .000000261 .000000556
2 8 -.000000541 .000000067 -.000000371
3 6 .000000034 .000000220 .000000295
4 1 .000000038 -.000000033 -.000000242
5 1 .000000216 -.000000137 .000000021
6 1 -.000000051 -.000000132 -.000000006
7 8 .000000684 -.000000719 -.000000952
8 1 -.000000296 .000000520 .000000309
9 6 .000000059 -.000000047 .000000175
10 1 -.000000083 .000000056 .000000168
11 1 -.000000226 -.000000153 .000000150
12 1 -.000000019 .000000097 -.000000104
-------------------------------------------------------------------
MAX .000000952 RMS .000000319
------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 H
2 O 1 .000000( 1)
3 C 2 .000000( 2) 1 .000000( 13)
4 H 3 .000000( 3) 2 .000000( 14) 1 .000000( 24) 0
5 H 3 .000000( 4) 2 .000000( 15) 4 .000000( 25) 0
6 H 3 .000000( 5) 2 .000000( 16) 4 .000000( 26) 0
X 1 .000000( 6) 2 -.000001( 17) 3 .000000( 27) 0
7 O 1 .000000( 7) 7 -.000001( 18) 2 .000000( 28) 0
8 H 8 -.000001( 8) 1 .000001( 19) 7 .000000( 29) 0
9 C 8 .000000( 9) 9 .000001( 20) 1 .000001( 30) 0
10 H 10 .000000( 10) 8 .000000( 21) 9 .000000( 31) 0
11 H 10 .000000( 11) 8 .000000( 22) 11 .000000( 32) 0
12 H 10 .000000( 12) 8 .000000( 23) 11 .000000( 33) 0
------------------------------------------------------------------------
MAX .000001006 RMS .000000346
FORCE CONSTANTS IN CARTESIAN COORDINATES (HARTREES/BOHR).
1 2 3 4 5
1 .709202D-01
2 -.712510D-03 .156915D-01
3 .698957D-02 .190498D-03 .594105D+00
4 -.591880D-01 .741508D-04 -.893609D-02 .434247D+00
5 .216158D-03 -.101942D-01 -.269437D-03 -.115579D-03 .583599D-01
6 .474680D-01 -.474056D-05 -.587018D+00 .814828D-01 -.486175D-03
7 -.198332D-02 .261963D-03 -.189007D-02 -.296973D+00 .586651D-04
8 -.911221D-04 .126706D-04 -.100856D-03 .547254D-04 -.749992D-01
9 -.515733D-01 -.482139D-04 -.107763D-01 -.363184D-01 .833097D-04
10 -.788023D-02 -.152514D-03 -.934310D-03 -.552162D-02 -.392025D-03
11 .109984D-04 .502210D-03 .569885D-04 -.513159D-04 .293668D-02
12 -.268849D-02 -.815059D-04 .268324D-02 -.744569D-02 -.250725D-04
13 .899460D-03 -.227001D-04 .266898D-02 -.375449D-01 .314603D-01
14 .889687D-03 .186836D-04 -.475951D-03 .389603D-02 .104467D-01
15 .895696D-04 .139539D-02 .113780D-02 -.135087D-01 .136231D-01
16 .963281D-03 -.776856D-04 .275198D-02 -.377786D-01 -.309769D-01
17 -.917317D-03 -.485077D-04 .504866D-03 -.370097D-02 .103023D-01
18 .118472D-03 -.136368D-02 .116631D-02 -.135703D-01 -.135572D-01
19 -.457051D-02 .458529D-03 .182182D-03 .356673D-02 -.270311D-03
20 .264380D-03 -.696299D-02 -.212560D-02 .678266D-03 .428797D-02
21 .145030D-02 -.340247D-04 -.156701D-02 -.293790D-02 .584120D-03
22 .419790D-03 .566279D-04 .751474D-03 -.683841D-03 .162527D-04
23 -.237365D-04 .146479D-02 -.202874D-02 .227951D-03 -.914915D-03
24 -.445663D-03 -.269686D-02 .395425D-03 .239635D-03 .113475D-02
25 .599870D-03 -.138160D-03 -.300097D-02 -.111199D-04 .217341D-03
26 -.128335D-03 .121607D-02 .680702D-02 -.926903D-03 -.148590D-02
27 -.114165D-02 .263709D-02 -.163167D-02 .106716D-02 -.103802D-02
28 .315585D-03 .700615D-04 .144939D-03 -.346801D-03 -.765049D-04
29 .188347D-03 -.927030D-03 -.459796D-03 -.298656D-03 .684750D-03
30 -.351011D-05 .217136D-03 -.445216D-04 .164217D-03 -.202521D-03
31 -.167267D-03 .206960D-03 .474578D-03 .118082D-03 -.142958D-03
32 .916573D-04 -.543298D-03 -.134156D-02 .116466D-03 .373745D-03
33 .159736D-03 -.123727D-03 .102382D-02 -.447338D-03 .107191D-03
34 -.328825D-03 -.247226D-04 .797736D-03 .116490D-03 .552817D-05
35 .211794D-03 -.229902D-03 -.757428D-03 .458399D-04 .202106D-03
36 -.422993D-03 -.873546D-04 .525567D-03 .210684D-03 .459884D-04
6 7 8 9 10
6 .727279D+00
7 -.831798D-01 .587822D+00
8 -.289309D-04 .806163D-04 .628629D+00
9 -.136244D+00 -.206022D-01 .133188D-04 .678899D+00
10 -.519077D-01 -.591218D-01 .302781D-03 .321433D-01 .702752D-01
11 .711071D-04 .141456D-03 -.621275D-01 -.335921D-02 -.231270D-03
12 -.134135D-01 .164320D-01 -.327119D-02 -.345531D+00 -.103560D-01
13 .264427D-02 -.113343D+00 .971352D-01 .365548D-01 .950335D-03
14 .523552D-02 .101699D+00 -.247904D+00 -.691612D-01 -.124998D-02
15 .869464D-02 .409233D-01 -.702920D-01 -.916617D-01 .158673D-01
16 .342800D-02 -.115427D+00 -.974611D-01 .393731D-01 .945880D-03
17 -.523750D-02 -.102073D+00 -.243064D+00 .724837D-01 .167085D-02
18 .901153D-02 .440911D-01 .737633D-01 -.950575D-01 .160988D-01
19 -.415643D-03 -.153390D-02 .566494D-04 .366087D-03 .456322D-03
20 .179073D-02 -.138292D-02 -.120126D-02 -.546662D-03 .155290D-03
21 -.807866D-02 .481960D-02 .817085D-04 .689333D-03 -.917809D-03
22 -.573103D-03 .837346D-03 -.269452D-03 .250766D-03 -.119345D-03
23 .144318D-02 -.491302D-03 .374593D-03 -.145200D-03 .723765D-04
24 -.488063D-03 .840569D-04 -.304787D-03 -.104712D-03 -.609634D-04
25 .178823D-02 -.613942D-03 .598114D-05 -.298218D-03 .639848D-04
26 -.375717D-02 .196197D-02 .657293D-03 .710753D-03 -.234519D-03
27 .101045D-02 -.970053D-03 .201270D-03 -.429886D-03 .894839D-04
28 -.810210D-04 .223464D-03 .188060D-03 .000000D+00 -.375300D-04
29 -.119164D-03 .312224D-03 -.146379D-03 .152980D-03 -.159033D-04
30 .245978D-03 -.314602D-03 -.396629D-04 -.888807D-04 .342424D-04
31 -.231078D-03 .257505D-04 .339599D-04 -.388639D-05 -.114589D-04
32 .707402D-03 -.350235D-03 -.827090D-04 -.101455D-03 .553518D-04
33 -.734216D-03 .596216D-03 .314930D-04 .230512D-03 -.648736D-04
34 -.422868D-03 .882074D-04 -.362676D-04 .107361D-03 .000000D+00
35 .385743D-03 -.219005D-03 -.149432D-03 -.820960D-04 .195598D-04
36 -.265190D-03 .105661D-04 -.536803D-04 .742913D-04 .848495D-05
11 12 13 14 15
11 .541656D-01
12 .364825D-02 .373620D+00
13 .210798D-02 .201996D-02 .137824D+00
14 .181392D-02 -.291374D-03 -.117540D+00 .259163D+00
15 -.313162D-01 -.812924D-02 -.379621D-01 .752273D-01 .837841D-01
16 -.199122D-02 .203884D-02 .110284D-01 .125490D-01 -.550124D-02
17 .258870D-02 .562588D-05 -.129842D-01 -.237087D-01 .115136D-01
18 .308719D-01 -.876642D-02 -.530690D-02 -.107951D-01 .614064D-02
19 .459443D-05 -.147465D-03 .332892D-03 -.443867D-03 .163720D-03
20 .182137D-03 .286100D-03 -.152777D-03 .372433D-03 -.230091D-03
21 .118837D-05 -.607799D-03 -.654959D-03 .256909D-03 .490867D-04
22 .588272D-04 -.621893D-05 -.160847D-03 .195000D-03 -.490740D-04
23 -.547804D-04 .821552D-04 .173564D-03 -.100166D-03 .131119D-04
24 .569706D-04 .269289D-04 -.123864D-03 .958491D-04 -.490408D-04
25 -.191771D-04 .219177D-03 .311115D-04 .652827D-04 -.531302D-04
26 -.696451D-04 -.430111D-03 -.948852D-04 -.268694D-03 .131888D-03
27 -.402578D-04 .212507D-03 .169034D-03 -.955906D-04 .120494D-04
28 -.320523D-04 .955789D-05 -.379662D-04 -.195557D-04 -.183891D-05
29 .288771D-04 -.242506D-04 -.101322D-03 .849555D-04 -.190526D-04
30 .860031D-05 .216705D-04 .503934D-04 -.154296D-04 .000000D+00
31 -.519208D-05 -.842706D-05 .159387D-04 -.149339D-04 .994471D-05
32 .102057D-04 .653757D-04 .126062D-04 .233474D-04 -.241465D-04
33 -.822635D-05 -.743761D-04 -.793407D-04 .295401D-04 .678162D-05
34 .636578D-05 -.672457D-04 .460443D-05 -.259406D-04 .222640D-04
35 .235307D-04 .359903D-04 .624806D-05 .583660D-04 -.229006D-04
36 .889773D-05 -.422344D-04 .197235D-04 -.105206D-04 .147338D-04
16 17 18 19 20
16 .140079D+00
17 .117717D+00 .253780D+00
18 -.415090D-01 -.790610D-01 .873783D-01
19 .314205D-03 .444816D-03 .151369D-03 .128621D+00
20 .530860D-03 .304755D-03 .761620D-04 -.103758D+00 .649260D+00
21 -.649302D-03 -.279797D-03 .128317D-03 .100278D+00 .185947D+00
22 -.889698D-04 -.663784D-04 .684351D-05 -.158073D-01 -.204020D-01
23 -.988752D-05 -.105282D-03 -.471423D-04 .811954D-03 -.351998D+00
24 .570779D-04 .676020D-04 .447581D-04 -.287402D-01 -.303604D+00
25 .440616D-04 -.755319D-04 -.851826D-04 -.115073D+00 .830112D-01
26 -.446971D-03 -.835393D-04 .123090D-03 .646471D-01 -.233080D+00
27 .000000D+00 -.271528D-04 -.598450D-04 -.528490D-01 .805289D-01
28 -.889702D-04 -.557887D-04 -.239197D-04 .175050D-02 .185829D-01
29 .213419D-04 -.870987D-05 .135779D-04 .253761D-02 -.344851D-01
30 .390280D-04 .459444D-04 -.933779D-05 .201206D-03 .181060D-01
31 -.688364D-05 -.469725D-05 .177589D-05 .134034D-01 .111736D-01
32 .767572D-04 .229853D-04 -.126995D-04 -.779827D-02 -.226398D-01
33 -.686318D-04 -.495042D-04 .505303D-05 -.809423D-04 .145216D-01
34 .153046D-04 .447528D-04 .269684D-04 -.114605D-01 .112992D-01
35 .686060D-04 .199467D-04 -.112471D-04 .433092D-01 -.404026D-02
36 .402772D-04 .336256D-04 .181303D-04 -.191097D-01 .524953D-02
21 22 23 24 25
21 .450712D+00
22 -.449193D-01 .158473D-01
23 -.254573D+00 .108865D-02 .377933D+00
24 -.302156D+00 .308667D-01 .279285D+00 .287183D+00
25 -.392868D-01 .728379D-03 -.360732D-02 -.148524D-03 .632415D+00
26 .366850D-01 .166281D-01 -.259991D-01 .202398D-01 .307900D-01
27 -.143424D+00 .146999D-01 -.276561D-01 .148525D-01 -.786886D-02
28 .129077D-01 -.121171D-02 .322017D-02 -.150847D-02 -.627151D-01
29 -.223328D-01 .328969D-02 -.419127D-02 .412311D-02 -.122915D-01
30 .175057D-01 -.162842D-02 .448690D-02 -.131800D-03 -.110937D-01
31 -.215004D-01 .447887D-03 -.136635D-02 .316056D-03 -.141550D+00
32 .364742D-01 -.115298D-02 .116054D-02 .129623D-02 -.397940D-01
33 -.988083D-02 -.613039D-03 -.371768D-03 .302702D-03 .115949D+00
34 -.858955D-02 -.208621D-03 -.960622D-04 -.535861D-03 -.313919D+00
35 .171894D-01 .557687D-03 .243056D-02 .305926D-03 -.581641D-01
36 -.336983D-02 .121345D-02 -.488512D-03 .124612D-03 -.561212D-01
26 27 28 29 30
26 .610102D+00
27 .497590D-01 .665843D+00
28 -.182461D-01 -.158726D-01 .580337D-01
29 -.196438D+00 -.140463D+00 .643186D-02 .226554D+00
30 -.156364D+00 -.217384D+00 .154553D-01 .156549D+00 .220612D+00
31 -.425144D-01 .121167D+00 .295471D-02 .114415D-02 -.310393D-02
32 -.814084D-01 .533805D-01 .142385D-01 .108464D-01 -.192840D-01
33 .588990D-01 -.241147D+00 .144279D-01 .727979D-02 -.176191D-01
34 -.514350D-01 -.584900D-01 .116009D-02 -.121784D-02 .199715D-03
35 -.731419D-01 -.171870D-01 -.243015D-01 -.200246D-02 -.350800D-02
36 -.128046D-01 -.778552D-01 -.254581D-01 -.470046D-02 -.310796D-02
31 32 33 34 35
31 .140016D+00
32 .397739D-01 .914563D-01
33 -.125603D+00 -.769952D-01 .257988D+00
34 -.152460D-01 -.526979D-02 -.417569D-02 .339778D+00
35 -.828404D-02 .780708D-03 -.332016D-02 .467498D-01 .760487D-01
36 .284816D-01 .583534D-02 .989809D-02 .711272D-01 .697173D-02
36
36 .739850D-01
FORCE CONSTANTS IN INTERNAL COORDINATES (ATOMIC UNITS).
1 2 3 4 5
1 .601048D+00
2 -.252937D-02 .436621D+00
3 -.226798D-02 .124991D-01 .373995D+00
4 -.872130D-03 .187196D-01 .376054D-02 .356572D+00
5 -.950180D-03 .184791D-01 .371069D-02 .470255D-02 .356998D+00
6 .000000D+00 .000000D+00 .000000D+00 .000000D+00 .000000D+00
7 .825530D-02 -.200526D-02 .437326D-03 .519097D-03 .534150D-03
8 -.628367D-03 .230650D-03 -.790938D-04 -.330054D-04 .151674D-04
9 -.230627D-02 .127651D-02 -.394427D-03 -.815494D-04 -.159170D-03
10 .116801D-03 .344985D-04 -.182531D-05 -.558867D-04 .377275D-04
11 .541386D-03 -.395353D-03 .748264D-04 .602881D-04 .771630D-04
12 .323101D-03 -.128523D-03 .693527D-04 -.142347D-04 -.522944D-04
13 .946746D-02 .448966D-01 .459635D-02 -.416885D-03 -.864124D-03
14 .367618D-02 .629004D-01 -.506109D-02 -.614489D-02 -.610698D-02
15 -.445349D-02 .601455D-01 -.557220D-02 -.907216D-02 -.727107D-02
16 -.473090D-02 .599571D-01 -.553947D-02 -.724662D-02 -.903652D-02
17 .118733D-02 .115165D-02 -.118395D-03 .473635D-03 .824694D-03
18 .118688D-02 .112650D-02 -.118926D-03 .515845D-03 .791935D-03
19 .144553D-02 -.754387D-03 .972565D-04 .757019D-03 -.213011D-03
20 -.111769D-02 -.446160D-03 .407158D-04 .419282D-03 -.160931D-03
21 -.124055D-03 .538927D-03 -.669449D-04 -.196642D-03 .000000D+00
22 .141925D-02 -.457541D-03 .126365D-03 -.182937D-04 .122766D-03
23 .772383D-03 -.362441D-03 .106710D-03 -.854733D-04 .732451D-04
24 -.983662D-04 .119869D-03 .126061D-03 .123295D-02 -.130151D-02
25 .902438D-03 -.166350D-02 .150507D-01 .322179D-03 -.175036D-01
26 -.110180D-02 .167472D-02 -.149379D-01 .175459D-01 -.292092D-03
27 .735344D-04 -.148711D-03 -.108370D-04 .393295D-03 -.240395D-03
28 -.485483D-03 -.744169D-04 -.358522D-04 -.958227D-04 .331746D-03
29 -.814250D-04 -.283765D-03 .171302D-05 .332424D-03 -.322837D-03
30 .309230D-03 -.710944D-03 .254679D-04 .210799D-03 .407433D-03
31 -.898612D-04 .133304D-03 -.809503D-05 -.400425D-04 -.742379D-04
32 .193899D-03 -.248472D-03 .197989D-04 .598714D-04 .261134D-04
33 -.100745D-05 .168187D-04 -.183511D-04 -.548913D-05 .857683D-04
6 7 8 9 10
6 .000000D+00
7 .000000D+00 .956230D-02
8 .000000D+00 .536464D-03 .616179D+00
9 .000000D+00 .199055D-02 -.219236D-02 .419370D+00
10 .000000D+00 -.215112D-03 -.207796D-02 .102648D-01 .380885D+00
11 .000000D+00 -.462172D-03 -.208820D-03 .161581D-01 .303495D-02
12 .000000D+00 -.463980D-03 -.167357D-03 .158610D-01 .299816D-02
13 .000000D+00 .394112D-03 .130649D-03 .579324D-03 .307347D-04
14 .000000D+00 .192230D-02 -.247591D-04 -.385305D-03 .219212D-04
15 .000000D+00 .794215D-03 -.457240D-04 -.344068D-03 -.451863D-04
16 .000000D+00 .756352D-03 -.638078D-04 -.219742D-03 .507426D-04
17 .000000D+00 -.100832D-02 -.308528D-03 -.653445D-03 -.193110D-03
18 .000000D+00 -.100785D-02 -.312936D-03 -.633975D-03 -.204744D-03
19 .000000D+00 .516106D-03 .230887D-02 -.287650D-02 -.283880D-03
20 .000000D+00 .154128D-02 .112699D-01 .372612D-01 .368573D-02
21 .000000D+00 -.748271D-03 .588224D-02 .636354D-01 -.373088D-02
22 .000000D+00 -.146845D-02 -.372264D-02 .620975D-01 -.497107D-02
23 .000000D+00 -.115067D-02 -.422082D-02 .617572D-01 -.509965D-02
24 .000000D+00 -.656467D-04 -.330156D-05 .374645D-04 -.117596D-05
25 .000000D+00 .190795D-03 -.582655D-04 -.245513D-03 .442000D-04
26 .000000D+00 -.283990D-03 .600059D-04 .343355D-03 .409899D-05
27 .000000D+00 -.468361D-04 -.531954D-04 .120318D-03 -.120889D-03
28 .000000D+00 -.443735D-03 -.158824D-03 .552984D-03 .534227D-03
29 .000000D+00 .549359D-04 -.225931D-04 .214438D-03 -.791462D-04
30 .000000D+00 -.206847D-03 -.258285D-03 -.197970D-02 .453719D-04
31 .000000D+00 -.186916D-03 -.213553D-03 .342618D-03 .237319D-03
32 .000000D+00 -.210109D-04 .809249D-03 -.227739D-02 .139776D-01
33 .000000D+00 .867492D-04 -.977656D-03 .229521D-02 -.141289D-01
11 12 13 14 15
11 .364969D+00
12 .384157D-02 .365215D+00
13 -.134186D-03 -.203462D-03 .188802D+00
14 .135841D-03 -.689492D-05 .260875D-01 .295790D+00
15 .103263D-03 -.253001D-04 -.469309D-02 .337096D-01 .298322D+00
16 .895389D-04 -.498086D-04 -.506842D-02 .337011D-01 .442824D-01
17 .303663D-03 -.289010D-03 .505998D-02 .197935D-02 .294399D-03
18 .302211D-03 -.280080D-03 .503815D-02 .198445D-02 .295346D-03
19 -.358055D-03 -.279583D-05 .350221D-03 .512731D-03 .952220D-03
20 .383924D-03 .546358D-03 .261178D-03 .555235D-04 .342924D-03
21 -.590177D-02 -.591403D-02 .299818D-03 -.665964D-04 -.193474D-03
22 -.811108D-02 -.674864D-02 -.211478D-03 .244061D-03 .827195D-05
23 -.684405D-02 -.815064D-02 -.358556D-03 .719315D-04 .261115D-04
24 .100182D-04 -.675138D-05 .503120D-04 .305559D-03 -.132838D-02
25 .338404D-04 .455410D-04 -.913789D-03 -.527073D-01 .131060D-02
26 -.108020D-04 -.768169D-04 .641483D-03 .528136D-01 -.535975D-01
27 .676829D-05 .604784D-04 .105477D-03 .157089D-03 .337122D-04
28 -.941657D-04 -.144956D-04 .254559D-04 .114360D-03 -.483739D-03
29 -.317403D-04 .930630D-04 -.480788D-03 -.694010D-04 -.174294D-04
30 .778280D-04 -.122314D-03 .364753D-03 .490203D-03 .471350D-03
31 .547221D-03 -.618677D-03 -.100121D-03 -.988185D-04 -.107716D-03
32 .635447D-04 -.162357D-01 -.662759D-04 .508648D-04 .733843D-04
33 .163110D-01 -.209795D-03 .886200D-04 .519150D-04 .805323D-04
16 17 18 19 20
16 .298565D+00
17 .478662D-03 .989877D-02
18 .418722D-03 .983733D-02 .979302D-02
19 -.416235D-03 .759044D-03 .938172D-03 .135044D-01
20 -.496661D-03 .862029D-03 .982179D-03 .683219D-02 .196675D+00
21 .164630D-03 .431835D-04 -.179472D-04 -.241530D-03 .289595D-01
22 .181362D-03 -.351818D-03 -.375291D-03 -.106168D-02 -.482974D-02
23 .130045D-03 -.318559D-03 -.342134D-03 -.407848D-03 -.516532D-02
24 .682008D-03 .752660D-04 .509552D-04 -.304168D-03 -.144862D-03
25 .534591D-01 -.717373D-03 -.773544D-03 -.426839D-03 -.367951D-03
26 -.179569D-02 .102877D-02 .100818D-02 -.293565D-03 -.176027D-04
27 -.505696D-03 .415358D-04 .186296D-03 .173617D-02 .116946D-02
28 .947603D-03 .235589D-03 .198725D-03 -.843555D-02 -.476308D-02
29 -.524864D-03 -.109785D-02 -.948227D-03 .134363D-02 .896308D-03
30 .465744D-03 .251326D-02 .245422D-02 .272873D-02 .324789D-02
31 -.908680D-04 -.219799D-03 -.200178D-03 .350125D-03 .858789D-03
32 -.177164D-04 .831018D-04 .957181D-04 -.777804D-04 -.200591D-02
33 .149135D-03 .529257D-03 .505409D-03 -.290860D-03 .187804D-02
21 22 23 24 25
21 .296079D+00
22 .330849D-01 .297258D+00
23 .332739D-01 .438422D-01 .297501D+00
24 .000000D+00 .248342D-04 .215414D-04 .763345D-02
25 .808677D-04 .137387D-03 .202609D-03 .246536D-02 .199319D+00
26 .297832D-04 -.664307D-04 -.106928D-03 .251113D-02 -.945520D-01
27 -.555951D-03 -.242924D-03 -.229053D-03 -.220444D-03 -.537176D-03
28 .178939D-02 .114837D-02 .412285D-03 .868178D-03 .628215D-03
29 -.495085D-03 -.160643D-03 -.176275D-03 -.197540D-03 -.428603D-03
30 -.116002D-03 .442652D-03 -.653391D-03 .529940D-04 .109502D-04
31 -.526099D-04 -.190447D-02 .184657D-02 -.142274D-04 -.190181D-04
32 -.524228D-01 .897560D-03 .530119D-01 .177558D-04 -.181968D-04
33 .524527D-01 -.529883D-01 -.906932D-03 -.111756D-05 .441780D-04
26 27 28 29 30
26 .199096D+00
27 -.130346D-03 .125954D-02
28 .719432D-03 -.486262D-03 .104652D-01
29 -.223722D-03 .122935D-02 -.147514D-03 .134318D-02
30 .214538D-03 -.335372D-03 -.159483D-02 -.679760D-03 .302819D-02
31 -.277642D-04 .146412D-03 .577108D-03 .190934D-03 .273022D-03
32 .430980D-04 .124265D-03 -.609061D-03 .926510D-04 .116521D-03
33 .530166D-05 -.178081D-03 .180504D-03 -.231953D-03 .786955D-05
31 32 33
31 .915173D-02
32 .398210D-02 .200908D+00
33 .357286D-02 -.940394D-01 .200576D+00
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
0Berny optimization.
Search for a local minimum.
0Step number 1 out of a maximum of 40
All quantities printed in internal units (Hartrees-Bohrs-Radians)
0Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- .00054 .00216 .00348 .00751 .00884
Eigenvalues --- .00931 .02057 .03961 .08744 .08948
Eigenvalues --- .16465 .16918 .19850 .20521 .26977
Eigenvalues --- .26990 .27676 .28393 .34834 .35372
Eigenvalues --- .35467 .36254 .38425 .38692 .39290
Eigenvalues --- .39459 .51053 .52101 .60172 .61679
Angle between quadratic step and forces= 56.55 degrees.
0Linear search not attempted -- first point.
0Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
roh 1.79687 .00000 .00000 .00000 .00000 1.79687
rco1 2.62969 .00000 .00000 .00000 .00000 2.62969
rt1 2.05646 .00000 .00000 .00000 .00000 2.05646
rab1a 2.06787 .00000 .00000 .00000 .00000 2.06787
rab1b 2.06757 .00000 .00000 .00000 .00000 2.06757
rbr 3.78764 .00000 .00000 .00002 .00002 3.78766
rohf 1.78882 .00000 .00000 .00000 .00000 1.78882
rco2 2.65040 .00000 .00000 .00000 .00000 2.65040
rt2 2.05237 .00000 .00000 .00000 .00000 2.05237
rab2a 2.06241 .00000 .00000 .00000 .00000 2.06241
rab2b 2.06227 .00000 .00000 .00000 .00000 2.06227
w1 1.91128 .00000 .00000 .00000 .00000 1.91128
wt1 1.88526 .00000 .00000 .00000 .00000 1.88526
wab1a 1.95958 .00000 .00000 .00000 .00000 1.95958
wab1b 1.95975 .00000 .00000 .00000 .00000 1.95975
half 1.58821 .00000 .00000 -.00009 -.00009 1.58813
wf 2.16611 .00000 .00000 .00008 .00008 2.16619
wc2 1.92616 .00000 .00000 .00000 .00000 1.92616
wt2 1.87265 .00000 .00000 .00000 .00000 1.87265
wab2a 1.94706 .00000 .00000 .00000 .00000 1.94705
wab2b 1.94988 .00000 .00000 .00000 .00000 1.94988
d 3.12959 .00000 .00000 -.00002 -.00002 3.12957
d1 2.07633 .00000 .00000 .00000 .00000 2.07633
d2 -2.07768 .00000 .00000 .00000 .00000 -2.07768
b 3.25777 .00000 .00000 .00015 .00015 3.25792
p -1.49681 .00000 .00000 .00006 .00006 -1.49675
q -2.59807 .00000 .00000 .00045 .00045 -2.59762
r 3.11827 .00000 .00000 -.00004 -.00004 3.11823
da 2.07494 .00000 .00000 .00000 .00000 2.07495
db -2.07317 .00000 .00000 .00000 .00000 -2.07317
0 Item Value Threshold Converged?
0Maximum Force .000001 .000450 YES
RMS Force .000000 .000300 YES
Maximum Displacement .000451 .001800 YES
RMS Displacement .000091 .001200 YES
Predicted change in Energy=-2.919643D-10
0Optimization completed.
-- Stationary point found.
---------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- -----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! roh 0.9509 -DE/DX = -0. !
! rco1 1.3916 -DE/DX = 0. !
! rt1 1.0882 -DE/DX = -0. !
! rab1a 1.0943 -DE/DX = 0. !
! rab1b 1.0941 -DE/DX = -0. !
! rbr 2.0043 -DE/DX = 0. !
! rohf 0.9466 -DE/DX = -0.000001 !
! rco2 1.4025 -DE/DX = -0. !
! rt2 1.0861 -DE/DX = 0. !
! rab2a 1.0914 -DE/DX = -0. !
! rab2b 1.0913 -DE/DX = 0. !
! w1 109.5082 -DE/DX = 0. !
! wt1 108.0175 -DE/DX = 0. !
! wab1a 112.2759 -DE/DX = 0. !
! wab1b 112.2854 -DE/DX = -0. !
! half 90.998 -DE/DX = -0.000001 !
! wf 124.1089 -DE/DX = 0.000001 !
! wc2 110.361 -DE/DX = 0.000001 !
! wt2 107.2949 -DE/DX = -0. !
! wab2a 111.5581 -DE/DX = 0. !
! wab2b 111.72 -DE/DX = 0. !
! d 179.3123 -DE/DX = -0. !
! d1 118.9649 -DE/DX = -0. !
! d2 -119.0422 -DE/DX = -0. !
! b 186.6564 -DE/DX = 0. !
! p -85.7607 -DE/DX = 0. !
! q -148.8585 -DE/DX = 0.000001 !
! r 178.6639 -DE/DX = -0. !
! da 118.8855 -DE/DX = 0. !
! db -118.7838 -DE/DX = -0. !
------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha eigenvalues -- -20.57359 -20.51811 -11.29316 -11.25954 -1.38545
Alpha eigenvalues -- -1.33593 -.94171 -.90262 -.71883 -.67403
Alpha eigenvalues -- -.63846 -.61513 -.59926 -.57565 -.52083
Alpha eigenvalues -- -.47506 -.46510 -.42004 .16558 .20982
Alpha eigenvalues -- .21377 .25335 .25707 .28177 .28895
Alpha eigenvalues -- .31054 .35555 .42980 .62996 .63502
Alpha eigenvalues -- .66602 .67615 .71731 .74898 .79447
Alpha eigenvalues -- .81696 .84502 .87837 .88673 .89766
Alpha eigenvalues -- .91633 .92840 .94207 .94482 .97058
Alpha eigenvalues -- .99695 1.05219 1.08062 1.10529 1.25613
Alpha eigenvalues -- 1.42991 1.46020 1.51579 1.55401 1.71955
Alpha eigenvalues -- 1.73109 1.78288 1.78748 1.80550 1.82077
Alpha eigenvalues -- 1.88833 1.96447 1.98629 2.01918 2.06516
Alpha eigenvalues -- 2.08634 2.08973 2.12761 2.17755 2.20064
Alpha eigenvalues -- 2.23196 2.26987 2.44319 2.52869 2.54924
Alpha eigenvalues -- 2.60476 2.65203 2.67736 2.71910 2.78278
Alpha eigenvalues -- 2.95848 2.98406 3.15959 3.17685 3.18788
Alpha eigenvalues -- 3.21083 3.27742 3.33922 3.45542 3.46744
Alpha eigenvalues -- 3.50557 3.51306 3.67944 3.74551 3.93837
Alpha eigenvalues -- 4.00391 4.26069 4.30268 4.56788 4.65086
Alpha eigenvalues -- 5.24078 5.30879 10.30393 10.44103 12.01288
Alpha eigenvalues -- 12.06431 58.46431 58.58648
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 H .417617 .376435 -.037933 .005979 -.003460 -.001885
2 O .376435 7.982959 .266143 -.034395 -.044706 -.043970
3 C -.037933 .266143 4.352359 .414521 .416775 .414810
4 H .005979 -.034395 .414521 .643677 -.033347 -.033368
5 H -.003460 -.044706 .416775 -.033347 .687609 -.040487
6 H -.001885 -.043970 .414810 -.033368 -.040487 .686813
7 O .016095 -.009129 .000282 -.000021 .000048 .000141
8 H -.001650 .000342 .000035 .000002 -.000010 -.000028
9 C -.002058 .000260 .000088 .000001 -.000016 .000038
10 H -.001950 .001412 .000046 .000003 .000026 -.000204
11 H .000490 -.000035 -.000008 .000000 .000002 -.000004
12 H .000141 -.000058 .000003 .000000 .000000 .000007
7 8 9 10 11 12
1 H .016095 -.001650 -.002058 -.001950 .000490 .000141
2 O -.009129 .000342 .000260 .001412 -.000035 -.000058
3 C .000282 .000035 .000088 .000046 -.000008 .000003
4 H -.000021 .000002 .000001 .000003 .000000 .000000
5 H .000048 -.000010 -.000016 .000026 .000002 .000000
6 H .000141 -.000028 .000038 -.000204 -.000004 .000007
7 O 7.997324 .362384 .243965 -.031682 -.039576 -.041887
8 H .362384 .463281 -.032663 .007109 -.004980 -.004910
9 C .243965 -.032663 4.367726 .415266 .419050 .421252
10 H -.031682 .007109 .415266 .607847 -.029356 -.027930
11 H -.039576 -.004980 .419050 -.029356 .651851 -.035046
12 H -.041887 -.004910 .421252 -.027930 -.035046 .648136
Total atomic charges:
1
1 H .232178
2 O -.495260
3 C .172880
4 H .036947
5 H .017565
6 H .018137
7 O -.497944
8 H .211088
9 C .167092
10 H .059414
11 H .037613
12 H .040292
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H .000000
2 O -.263082
3 C .245528
4 H .000000
5 H .000000
6 H .000000
7 O -.286857
8 H .000000
9 C .304410
10 H .000000
11 H .000000
12 H .000000
Sum of Mulliken charges= .00000
Electronic spatial extent (au): <R**2>= 602.4889
Charge= .0000 electrons
Dipole moment (Debye):
X= -3.0345 Y= 1.5483 Z= .6472 Tot= 3.4676
Quadrupole moment (Debye-Ang):
XX= -20.3085 YY= -25.9535 ZZ= -26.3910
XY= 1.1899 XZ= 3.3679 YZ= -2.6299
Octapole moment (Debye-Ang**2):
XXX= -11.7430 YYY= 4.8336 ZZZ= -2.7136 XYY= -6.3343
XXY= 5.3789 XXZ= 1.1281 XZZ= -4.8513 YZZ= 1.9644
YYZ= -2.6252 XYZ= 1.3424
Hexadecapole moment (Debye-Ang**3):
XXXX= -592.8972 YYYY= -64.2543 ZZZZ= -60.0218 XXXY= -11.1030
XXXZ= 9.0421 YYYX= -8.5573 YYYZ= -5.2780 ZZZX= 3.0689
ZZZY= -2.6004 XXYY= -113.0743 XXZZ= -116.4972 YYZZ= -19.4482
XXYZ= -6.3235 YYXZ= 4.2435 ZZXY= -2.9411
N-N= 1.281088434186D+02 E-N=-7.986291907289D+02 KE= 2.299720885995D+02
Exact polarizability: 34.628 .332 29.726 .587 -.641 28.842
Approx polarizability: 26.168 -.339 24.848 .494 -.506 24.009
Updating new format database.
Unable to open new format main database, error:
No browse error message available.
1\1\GINC-PLUTO\FREQ\RHF\Gen\C2H8O2\AB\12-Jan-1993\1\\#N HF/GEN 5D/7F F
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NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A
SHORTER TIME THAN CHEMISTRY.
-- MARTIN HEINRICH KLOPROTH, 1791
(FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN)
Job cpu time: 0 days 3 hours 40 minutes 22.4 seconds.
File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 0
0Normal termination of Gaussian 92.
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