Log file
Default is to use a total of 4 processors:
4 via shared-memory
1 via Linda
Entering Link 1 = C:\G09W\l1.exe PID= 4984.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
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contracts under FAR:
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subject to restrictions as set forth in subparagraphs (a)
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Rights clause in FAR 52.227-19.
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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
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computational chemistry and represents and warrants to the
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it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64W-G09RevD.01 13-Apr-2013
29-Oct-2015
******************************************
Default route: MaxDisk=10GB
------------------------------------------------------------
# freq b3lyp/6-31g geom=connectivity integral=grid=ultrafine
------------------------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 3.00807 -0.2031 -0.15075
H 3.04705 -1.28855 -0.21066
H 3.93168 0.32413 -0.37058
C 1.8841 0.44314 0.18066
H 1.89034 1.53377 0.22785
C 0.56332 -0.21349 0.49149
H 0.67526 -1.30604 0.46747
H 0.24481 0.04981 1.51118
C -0.56332 0.21349 -0.49149
H -0.67526 1.30604 -0.46747
H -0.24481 -0.04981 -1.51118
C -1.8841 -0.44314 -0.18066
H -1.89034 -1.53377 -0.22785
C -3.00807 0.2031 0.15075
H -3.93168 -0.32413 0.37058
H -3.04705 1.28855 0.21066
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.008068 -0.203098 -0.150752
2 1 0 3.047053 -1.288550 -0.210662
3 1 0 3.931681 0.324131 -0.370583
4 6 0 1.884096 0.443135 0.180656
5 1 0 1.890342 1.533769 0.227846
6 6 0 0.563321 -0.213489 0.491486
7 1 0 0.675260 -1.306045 0.467468
8 1 0 0.244815 0.049807 1.511182
9 6 0 -0.563321 0.213489 -0.491486
10 1 0 -0.675260 1.306045 -0.467468
11 1 0 -0.244815 -0.049807 -1.511182
12 6 0 -1.884096 -0.443135 -0.180656
13 1 0 -1.890342 -1.533769 -0.227846
14 6 0 -3.008068 0.203098 0.150752
15 1 0 -3.931681 -0.324131 0.370583
16 1 0 -3.047053 1.288550 0.210662
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.087802 0.000000
3 H 1.085982 1.846316 0.000000
4 C 1.338194 2.122341 2.123825 0.000000
5 H 2.099847 3.081518 2.447122 1.091673 0.000000
6 C 2.527720 2.796014 3.518246 1.507388 2.209843
7 H 2.653428 2.466894 3.736854 2.145501 3.098126
8 H 3.234433 3.550843 4.148407 2.147615 2.560636
9 C 3.611712 3.920431 4.497989 2.548403 2.877680
10 H 3.993085 4.544610 4.711417 2.777586 2.667890
11 H 3.529237 3.749964 4.345563 2.763615 3.176606
12 C 4.898141 5.003184 5.869245 3.887839 4.280351
13 H 5.076520 4.943510 6.112947 4.280351 4.889890
14 C 6.037367 6.246609 6.960357 4.898141 5.076520
15 H 6.960357 7.068994 7.924774 5.869245 6.112947
16 H 6.246609 6.630013 7.068994 5.003184 4.943510
6 7 8 9 10
6 C 0.000000
7 H 1.098537 0.000000
8 H 1.100250 1.764357 0.000000
9 C 1.554949 2.182352 2.165769 0.000000
10 H 2.182352 3.085615 2.517881 1.098537 0.000000
11 H 2.165769 2.517881 3.063388 1.100250 1.764357
12 C 2.548403 2.777586 2.763615 1.507388 2.145501
13 H 2.877680 2.667890 3.176606 2.209843 3.098126
14 C 3.611712 3.993085 3.529237 2.527720 2.653428
15 H 4.497989 4.711417 4.345563 3.518246 3.736854
16 H 3.920431 4.544610 3.749964 2.796014 2.466894
11 12 13 14 15
11 H 0.000000
12 C 2.147615 0.000000
13 H 2.560636 1.091673 0.000000
14 C 3.234433 1.338194 2.099847 0.000000
15 H 4.148407 2.123825 2.447122 1.085982 0.000000
16 H 3.550843 2.122341 3.081518 1.087802 1.846316
16
16 H 0.000000
Stoichiometry C6H10
Framework group CI[X(C6H10)]
Deg. of freedom 21
Full point group CI NOp 2
Largest Abelian subgroup CI NOp 2
Largest concise Abelian subgroup CI NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.008068 -0.203098 -0.150752
2 1 0 3.047053 -1.288550 -0.210662
3 1 0 3.931681 0.324131 -0.370583
4 6 0 1.884096 0.443135 0.180656
5 1 0 1.890342 1.533769 0.227846
6 6 0 0.563321 -0.213489 0.491486
7 1 0 0.675260 -1.306045 0.467468
8 1 0 0.244815 0.049807 1.511182
9 6 0 -0.563321 0.213489 -0.491486
10 1 0 -0.675260 1.306045 -0.467468
11 1 0 -0.244815 -0.049807 -1.511182
12 6 0 -1.884096 -0.443135 -0.180656
13 1 0 -1.890342 -1.533769 -0.227846
14 6 0 -3.008068 0.203098 0.150752
15 1 0 -3.931681 -0.324131 0.370583
16 1 0 -3.047053 1.288550 0.210662
---------------------------------------------------------------------
Rotational constants (GHZ): 16.2159256 1.3273795 1.3070998
Standard basis: 6-31G (6D, 7F)
There are 37 symmetry adapted cartesian basis functions of AG symmetry.
There are 37 symmetry adapted cartesian basis functions of AU symmetry.
There are 37 symmetry adapted basis functions of AG symmetry.
There are 37 symmetry adapted basis functions of AU symmetry.
74 basis functions, 172 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 210.9959763978 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37
NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
(AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU)
The electronic state of the initial guess is 1-AG.
Keep R1 ints in memory in symmetry-blocked form, NReq=5820854.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.559705648 A.U. after 12 cycles
NFock= 12 Conv=0.29D-08 -V/T= 2.0061
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 74
NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0
NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=1111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=5790942.
There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27.
27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.69D+01 5.80D+00.
AX will form 27 AO Fock derivatives at one time.
27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.35D+01 9.59D-01.
27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.87D-01 1.45D-01.
27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.69D-03 1.03D-02.
27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.29D-05 6.65D-04.
13 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.06D-08 2.25D-05.
3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.22D-11 7.39D-07.
1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.20D-14 2.46D-08.
InvSVY: IOpt=1 It= 1 EMax= 5.33D-15
Solved reduced A of dimension 152 with 27 vectors.
Isotropic polarizability for W= 0.000000 62.37 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18322 -10.18312 -10.17254
Alpha occ. eigenvalues -- -10.17254 -0.81135 -0.77187 -0.71271 -0.63347
Alpha occ. eigenvalues -- -0.55828 -0.54957 -0.47723 -0.46108 -0.44232
Alpha occ. eigenvalues -- -0.40361 -0.40284 -0.38157 -0.35140 -0.33864
Alpha occ. eigenvalues -- -0.32994 -0.26068 -0.24745
Alpha virt. eigenvalues -- 0.01854 0.02600 0.10946 0.11311 0.12773
Alpha virt. eigenvalues -- 0.14644 0.15080 0.15756 0.18699 0.18723
Alpha virt. eigenvalues -- 0.19153 0.20509 0.24126 0.29706 0.31277
Alpha virt. eigenvalues -- 0.37515 0.37803 0.51111 0.53612 0.54640
Alpha virt. eigenvalues -- 0.55111 0.56897 0.59164 0.62540 0.62958
Alpha virt. eigenvalues -- 0.66083 0.67260 0.70886 0.71123 0.71906
Alpha virt. eigenvalues -- 0.76220 0.79261 0.81437 0.85455 0.87026
Alpha virt. eigenvalues -- 0.90304 0.90667 0.94143 0.95228 0.96394
Alpha virt. eigenvalues -- 0.96971 0.99072 1.00337 1.03518 1.14086
Alpha virt. eigenvalues -- 1.22040 1.23450 1.36532 1.37198 1.41514
Alpha virt. eigenvalues -- 1.61963
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.999663 0.374873 0.365960 0.648091 -0.045458 -0.038247
2 H 0.374873 0.585075 -0.041587 -0.040182 0.005557 -0.011372
3 H 0.365960 -0.041587 0.581275 -0.026325 -0.007376 0.004761
4 C 0.648091 -0.040182 -0.026325 4.860363 0.370670 0.346872
5 H -0.045458 0.005557 -0.007376 0.370670 0.609002 -0.053854
6 C -0.038247 -0.011372 0.004761 0.346872 -0.053854 5.139055
7 H -0.005177 0.006148 0.000114 -0.044659 0.005021 0.374512
8 H 0.000863 0.000182 -0.000208 -0.036528 -0.002149 0.366620
9 C -0.001166 0.000190 -0.000107 -0.043428 -0.002131 0.303382
10 H 0.000086 0.000016 0.000008 -0.001584 0.003888 -0.041850
11 H 0.001685 0.000071 -0.000053 0.000630 -0.000237 -0.046743
12 C -0.000072 -0.000004 0.000002 0.004861 0.000059 -0.043428
13 H 0.000001 -0.000001 0.000000 0.000059 0.000004 -0.002131
14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001166
15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107
16 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000190
7 8 9 10 11 12
1 C -0.005177 0.000863 -0.001166 0.000086 0.001685 -0.000072
2 H 0.006148 0.000182 0.000190 0.000016 0.000071 -0.000004
3 H 0.000114 -0.000208 -0.000107 0.000008 -0.000053 0.000002
4 C -0.044659 -0.036528 -0.043428 -0.001584 0.000630 0.004861
5 H 0.005021 -0.002149 -0.002131 0.003888 -0.000237 0.000059
6 C 0.374512 0.366620 0.303382 -0.041850 -0.046743 -0.043428
7 H 0.608839 -0.036559 -0.041850 0.005277 -0.004790 -0.001584
8 H -0.036559 0.606933 -0.046743 -0.004790 0.006207 0.000630
9 C -0.041850 -0.046743 5.139055 0.374512 0.366620 0.346872
10 H 0.005277 -0.004790 0.374512 0.608839 -0.036559 -0.044659
11 H -0.004790 0.006207 0.366620 -0.036559 0.606933 -0.036528
12 C -0.001584 0.000630 0.346872 -0.044659 -0.036528 4.860363
13 H 0.003888 -0.000237 -0.053854 0.005021 -0.002149 0.370670
14 C 0.000086 0.001685 -0.038247 -0.005177 0.000863 0.648091
15 H 0.000008 -0.000053 0.004761 0.000114 -0.000208 -0.026325
16 H 0.000016 0.000071 -0.011372 0.006148 0.000182 -0.040182
13 14 15 16
1 C 0.000001 0.000000 0.000000 0.000000
2 H -0.000001 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 C 0.000059 -0.000072 0.000002 -0.000004
5 H 0.000004 0.000001 0.000000 -0.000001
6 C -0.002131 -0.001166 -0.000107 0.000190
7 H 0.003888 0.000086 0.000008 0.000016
8 H -0.000237 0.001685 -0.000053 0.000071
9 C -0.053854 -0.038247 0.004761 -0.011372
10 H 0.005021 -0.005177 0.000114 0.006148
11 H -0.002149 0.000863 -0.000208 0.000182
12 C 0.370670 0.648091 -0.026325 -0.040182
13 H 0.609002 -0.045458 -0.007376 0.005557
14 C -0.045458 4.999663 0.365960 0.374873
15 H -0.007376 0.365960 0.581275 -0.041587
16 H 0.005557 0.374873 -0.041587 0.585075
Mulliken charges:
1
1 C -0.301102
2 H 0.121034
3 H 0.123536
4 C -0.038766
5 H 0.117003
6 C -0.296494
7 H 0.130712
8 H 0.144076
9 C -0.296494
10 H 0.130712
11 H 0.144076
12 C -0.038766
13 H 0.117003
14 C -0.301102
15 H 0.123536
16 H 0.121034
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.056532
4 C 0.078237
6 C -0.021706
9 C -0.021706
12 C 0.078237
14 C -0.056532
APT charges:
1
1 C -0.121398
2 H 0.025747
3 H 0.019622
4 C 0.064163
5 H -0.006310
6 C 0.085185
7 H -0.032678
8 H -0.034330
9 C 0.085185
10 H -0.032678
11 H -0.034330
12 C 0.064163
13 H -0.006310
14 C -0.121398
15 H 0.019622
16 H 0.025747
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C -0.076030
4 C 0.057853
6 C 0.018177
9 C 0.018177
12 C 0.057853
14 C -0.076030
Electronic spatial extent (au): <R**2>= 931.1512
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.5763 YY= -35.9984 ZZ= -40.7611
XY= 0.1826 XZ= -1.1405 YZ= 0.4134
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1310 YY= 2.4469 ZZ= -2.3159
XY= 0.1826 XZ= -1.1405 YZ= 0.4134
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1048.4202 YYYY= -100.9488 ZZZZ= -84.3074 XXXY= 7.5394
XXXZ= -27.8592 YYYX= -1.1523 YYYZ= 1.0074 ZZZX= 0.2723
ZZZY= 0.8188 XXYY= -188.7589 XXZZ= -218.0699 YYZZ= -33.5362
XXYZ= 0.3791 YYXZ= -0.4856 ZZXY= 0.0238
N-N= 2.109959763978D+02 E-N=-9.647316371342D+02 KE= 2.331488827647D+02
Symmetry AG KE= 1.181513257655D+02
Symmetry AU KE= 1.149975569992D+02
Exact polarizability: 92.205 -8.325 58.268 -10.553 2.836 36.640
Approx polarizability: 115.972 -19.823 84.810 -18.493 7.263 49.446
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -0.7149 -0.0009 -0.0005 -0.0002 2.2257 9.2709
Low frequencies --- 71.2912 79.5802 116.2041
Diagonal vibrational polarizability:
1.6092508 1.0339347 4.6435187
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
AU AU AG
Frequencies -- 71.2912 79.5802 116.2038
Red. masses -- 2.7000 2.6530 2.4470
Frc consts -- 0.0081 0.0099 0.0195
IR Inten -- 0.0195 0.1121 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.06 -0.02 0.21 0.04 0.18 0.01 -0.12 -0.01 -0.10
2 1 0.11 -0.03 0.45 0.18 0.19 -0.11 -0.23 -0.01 -0.27
3 1 0.07 -0.02 0.25 -0.02 0.32 0.11 -0.10 -0.06 -0.12
4 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 -0.03 0.03 0.13
5 1 -0.08 0.01 -0.32 -0.19 -0.01 0.18 0.06 0.02 0.29
6 6 -0.03 0.01 -0.13 0.01 -0.18 -0.06 -0.06 0.08 0.11
7 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 -0.06 0.08 0.29
8 1 -0.05 0.02 -0.13 -0.05 -0.30 -0.05 -0.18 0.25 0.02
9 6 -0.03 0.01 -0.13 0.01 -0.18 -0.06 0.06 -0.08 -0.11
10 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 0.06 -0.08 -0.29
11 1 -0.05 0.02 -0.13 -0.05 -0.30 -0.05 0.18 -0.25 -0.02
12 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.03 -0.13
13 1 -0.08 0.01 -0.32 -0.19 -0.01 0.18 -0.06 -0.02 -0.29
14 6 0.06 -0.02 0.21 0.04 0.18 0.01 0.12 0.01 0.10
15 1 0.07 -0.02 0.25 -0.02 0.32 0.11 0.10 0.06 0.12
16 1 0.11 -0.03 0.45 0.18 0.19 -0.11 0.23 0.01 0.27
4 5 6
AU AG AG
Frequencies -- 224.2579 354.9185 402.9620
Red. masses -- 1.7843 2.5497 1.9812
Frc consts -- 0.0529 0.1892 0.1895
IR Inten -- 0.1779 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.05 0.03 0.17 0.00 -0.02 -0.08 -0.05 0.03
2 1 -0.17 -0.04 -0.27 0.12 0.01 -0.27 -0.38 -0.06 -0.02
3 1 0.08 -0.12 0.26 0.21 0.00 0.18 0.08 -0.30 0.13
4 6 0.04 0.01 0.10 0.17 0.00 0.04 0.03 0.15 -0.01
5 1 0.17 0.00 0.41 0.30 -0.01 0.28 0.12 0.14 0.10
6 6 -0.02 0.05 -0.13 0.07 0.08 0.00 0.06 0.04 -0.08
7 1 -0.03 0.05 -0.21 0.06 0.08 0.16 0.23 0.06 -0.23
8 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01
9 6 -0.02 0.05 -0.13 -0.07 -0.08 0.00 -0.06 -0.04 0.08
10 1 -0.03 0.05 -0.21 -0.06 -0.08 -0.16 -0.23 -0.06 0.23
11 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 -0.09 0.17 0.01
12 6 0.04 0.01 0.10 -0.17 0.00 -0.04 -0.03 -0.15 0.01
13 1 0.17 0.00 0.41 -0.30 0.01 -0.28 -0.12 -0.14 -0.10
14 6 -0.01 -0.05 0.03 -0.17 0.00 0.02 0.08 0.05 -0.03
15 1 0.08 -0.12 0.26 -0.21 0.00 -0.18 -0.08 0.30 -0.13
16 1 -0.17 -0.04 -0.27 -0.12 -0.01 0.27 0.38 0.06 0.02
7 8 9
AU AG AU
Frequencies -- 471.4467 633.0414 680.0666
Red. masses -- 1.9518 1.5453 1.4709
Frc consts -- 0.2556 0.3649 0.4008
IR Inten -- 2.6647 0.0000 24.9863
Atom AN X Y Z X Y Z X Y Z
1 6 0.10 0.03 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02
2 1 0.33 0.05 -0.18 -0.05 0.03 -0.31 -0.14 0.02 -0.28
3 1 0.00 0.26 0.12 0.05 0.06 0.50 0.13 -0.06 0.48
4 6 0.00 -0.13 0.00 -0.08 -0.04 -0.11 -0.04 0.02 -0.12
5 1 0.03 -0.13 0.09 -0.03 -0.05 0.22 0.01 0.01 0.20
6 6 -0.10 0.06 0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05
7 1 -0.30 0.04 0.19 -0.11 0.00 0.11 0.06 -0.03 0.20
8 1 -0.06 0.28 -0.03 0.08 0.19 -0.05 0.17 0.13 0.05
9 6 -0.10 0.06 0.01 0.03 -0.01 0.04 0.03 -0.03 0.05
10 1 -0.30 0.04 0.19 0.11 0.00 -0.11 0.06 -0.03 0.20
11 1 -0.06 0.28 -0.03 -0.08 -0.19 0.05 0.17 0.13 0.05
12 6 0.00 -0.13 0.00 0.08 0.04 0.11 -0.04 0.02 -0.12
13 1 0.03 -0.13 0.09 0.03 0.05 -0.22 0.01 0.01 0.20
14 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02
15 1 0.00 0.26 0.12 -0.05 -0.06 -0.50 0.13 -0.06 0.48
16 1 0.33 0.05 -0.18 0.05 -0.03 0.31 -0.14 0.02 -0.28
10 11 12
AU AU AG
Frequencies -- 806.4757 946.7368 956.3716
Red. masses -- 1.2221 2.3281 1.5516
Frc consts -- 0.4683 1.2295 0.8361
IR Inten -- 5.0210 0.4577 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 0.05 0.05 -0.03
2 1 -0.10 0.01 0.05 0.29 -0.01 -0.06 -0.35 0.02 0.11
3 1 -0.01 -0.05 -0.11 -0.34 0.38 0.10 0.29 -0.34 0.06
4 6 0.00 0.01 0.04 -0.07 -0.08 0.02 0.02 0.03 -0.03
5 1 -0.09 0.01 0.00 0.04 -0.08 -0.01 -0.22 0.03 0.06
6 6 0.04 -0.05 -0.06 0.16 0.08 -0.04 -0.01 -0.11 0.07
7 1 0.05 -0.05 0.45 0.17 0.08 -0.06 -0.18 -0.13 0.17
8 1 -0.16 0.41 -0.23 0.19 0.07 -0.03 0.00 0.07 0.02
9 6 0.04 -0.05 -0.06 0.16 0.08 -0.04 0.01 0.11 -0.07
10 1 0.05 -0.05 0.45 0.17 0.08 -0.06 0.18 0.13 -0.17
11 1 -0.16 0.41 -0.23 0.19 0.07 -0.03 0.00 -0.07 -0.02
12 6 0.00 0.01 0.04 -0.07 -0.08 0.02 -0.02 -0.03 0.03
13 1 -0.09 0.01 0.00 0.04 -0.08 -0.01 0.22 -0.03 -0.06
14 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.05 -0.05 0.03
15 1 -0.01 -0.05 -0.11 -0.34 0.38 0.10 -0.29 0.34 -0.06
16 1 -0.10 0.01 0.05 0.29 -0.01 -0.06 0.35 -0.02 -0.11
13 14 15
AG AU AG
Frequencies -- 975.5140 977.4775 1016.6565
Red. masses -- 1.3188 1.3371 1.8256
Frc consts -- 0.7394 0.7527 1.1117
IR Inten -- 0.0000 103.7217 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 0.00 0.11 -0.03 0.01 -0.11 0.06 -0.01 0.00
2 1 -0.18 0.03 -0.46 0.13 -0.02 0.51 0.00 0.00 -0.28
3 1 -0.10 -0.02 -0.47 0.12 -0.03 0.44 0.11 -0.05 0.12
4 6 -0.01 0.00 -0.02 0.01 0.00 0.03 0.03 0.04 -0.04
5 1 -0.07 0.00 -0.01 0.01 0.00 0.04 0.12 0.06 -0.28
6 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.16 0.03 0.05
7 1 -0.04 -0.02 0.06 0.00 0.00 0.01 -0.04 0.05 -0.22
8 1 0.05 0.06 -0.02 -0.02 0.01 -0.01 -0.36 -0.28 0.06
9 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.16 -0.03 -0.05
10 1 0.04 0.02 -0.06 0.00 0.00 0.01 0.04 -0.05 0.22
11 1 -0.05 -0.06 0.02 -0.02 0.01 -0.01 0.36 0.28 -0.06
12 6 0.01 0.00 0.02 0.01 0.00 0.03 -0.03 -0.04 0.04
13 1 0.07 0.00 0.01 0.01 0.00 0.04 -0.12 -0.06 0.28
14 6 -0.03 0.00 -0.11 -0.03 0.01 -0.11 -0.06 0.01 0.00
15 1 0.10 0.02 0.47 0.12 -0.03 0.44 -0.11 0.05 -0.12
16 1 0.18 -0.03 0.46 0.13 -0.02 0.51 0.00 0.00 0.28
16 17 18
AG AU AG
Frequencies -- 1035.7034 1047.2076 1056.9183
Red. masses -- 2.3567 1.1063 1.4128
Frc consts -- 1.4894 0.7148 0.9299
IR Inten -- 0.0000 19.5833 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 -0.03 0.02 0.00 -0.01 -0.02 0.01 -0.01 0.02
2 1 0.06 0.00 -0.30 -0.02 0.01 -0.30 0.10 -0.02 0.20
3 1 -0.05 0.12 0.26 0.05 0.02 0.27 -0.06 0.02 -0.21
4 6 -0.02 0.00 -0.02 0.02 0.01 0.06 -0.02 0.02 -0.10
5 1 0.00 0.00 -0.25 -0.08 0.03 -0.55 0.22 -0.01 0.55
6 6 0.14 -0.05 0.19 -0.01 0.00 0.00 -0.02 0.00 0.08
7 1 0.33 -0.03 0.05 0.06 0.01 0.03 0.05 0.00 -0.08
8 1 0.08 -0.20 0.21 -0.10 -0.04 -0.01 -0.07 -0.12 0.08
9 6 -0.14 0.05 -0.19 -0.01 0.00 0.00 0.02 0.00 -0.08
10 1 -0.33 0.03 -0.05 0.06 0.01 0.03 -0.05 0.00 0.08
11 1 -0.08 0.20 -0.21 -0.10 -0.04 -0.01 0.07 0.12 -0.08
12 6 0.02 0.00 0.02 0.02 0.01 0.06 0.02 -0.02 0.10
13 1 0.00 0.00 0.25 -0.08 0.03 -0.55 -0.22 0.01 -0.55
14 6 0.03 0.03 -0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.02
15 1 0.05 -0.12 -0.26 0.05 0.02 0.27 0.06 -0.02 0.21
16 1 -0.06 0.00 0.30 -0.02 0.01 -0.30 -0.10 0.02 -0.20
19 20 21
AU AG AU
Frequencies -- 1087.9448 1221.3535 1265.2803
Red. masses -- 1.3303 2.1157 1.4080
Frc consts -- 0.9277 1.8595 1.3280
IR Inten -- 9.9430 0.0000 1.2622
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01
2 1 0.30 -0.04 -0.03 0.27 -0.03 -0.07 0.14 -0.02 -0.02
3 1 -0.14 0.19 0.01 -0.19 0.22 0.06 -0.13 0.14 0.01
4 6 0.02 0.07 -0.03 0.06 0.13 -0.01 0.05 0.08 0.02
5 1 0.38 0.07 0.05 0.27 0.13 -0.07 0.07 0.08 -0.06
6 6 -0.06 -0.03 0.02 -0.02 -0.15 -0.03 -0.03 -0.06 -0.03
7 1 0.29 0.00 0.12 -0.22 -0.17 0.25 -0.40 -0.10 0.03
8 1 -0.29 -0.06 -0.05 -0.05 0.16 -0.11 0.47 0.12 0.08
9 6 -0.06 -0.03 0.02 0.02 0.15 0.03 -0.03 -0.06 -0.03
10 1 0.29 0.00 0.12 0.22 0.17 -0.25 -0.40 -0.10 0.03
11 1 -0.29 -0.06 -0.05 0.05 -0.16 0.11 0.47 0.12 0.08
12 6 0.02 0.07 -0.03 -0.06 -0.13 0.01 0.05 0.08 0.02
13 1 0.38 0.07 0.05 -0.27 -0.13 0.07 0.07 0.08 -0.06
14 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01
15 1 -0.14 0.19 0.01 0.19 -0.22 -0.06 -0.13 0.14 0.01
16 1 0.30 -0.04 -0.03 -0.27 0.03 0.07 0.14 -0.02 -0.02
22 23 24
AU AG AG
Frequencies -- 1321.6263 1333.7067 1358.8343
Red. masses -- 1.2770 1.1028 1.2561
Frc consts -- 1.3142 1.1558 1.3665
IR Inten -- 1.2906 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.03 0.00 -0.02 0.02 0.01 -0.02 0.07 0.01
2 1 -0.07 0.02 0.05 -0.08 0.02 0.02 -0.28 0.06 0.08
3 1 0.05 -0.07 -0.06 -0.05 0.06 0.01 0.01 0.00 0.00
4 6 -0.02 -0.04 0.03 0.02 0.00 0.01 -0.01 -0.06 0.00
5 1 0.16 -0.03 -0.06 0.16 0.00 -0.07 0.58 -0.07 -0.15
6 6 -0.08 0.01 -0.04 -0.03 0.03 0.04 0.01 -0.03 -0.01
7 1 0.46 0.06 0.13 -0.39 -0.01 -0.18 0.08 -0.02 0.08
8 1 0.44 0.03 0.11 0.47 -0.04 0.21 -0.14 0.02 -0.08
9 6 -0.08 0.01 -0.04 0.03 -0.03 -0.04 -0.01 0.03 0.01
10 1 0.46 0.06 0.13 0.39 0.01 0.18 -0.08 0.02 -0.08
11 1 0.44 0.03 0.11 -0.47 0.04 -0.21 0.14 -0.02 0.08
12 6 -0.02 -0.04 0.03 -0.02 0.00 -0.01 0.01 0.06 0.00
13 1 0.16 -0.03 -0.06 -0.16 0.00 0.07 -0.58 0.07 0.15
14 6 0.01 0.03 0.00 0.02 -0.02 -0.01 0.02 -0.07 -0.01
15 1 0.05 -0.07 -0.06 0.05 -0.06 -0.01 -0.01 0.00 0.00
16 1 -0.07 0.02 0.05 0.08 -0.02 -0.02 0.28 -0.06 -0.08
25 26 27
AU AG AG
Frequencies -- 1361.5861 1389.2348 1494.0757
Red. masses -- 1.2240 1.3292 1.1761
Frc consts -- 1.3370 1.5115 1.5468
IR Inten -- 1.4755 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 -0.07 -0.01 0.01 0.00 0.00 -0.01 0.02 0.00
2 1 0.29 -0.06 -0.08 0.06 0.00 0.01 0.41 0.03 -0.11
3 1 0.03 -0.05 -0.02 0.04 -0.07 -0.04 0.23 -0.42 -0.08
4 6 -0.01 0.05 0.01 -0.01 0.00 0.01 -0.08 0.01 0.02
5 1 -0.57 0.06 0.15 0.05 0.00 0.00 0.18 0.02 -0.06
6 6 -0.02 0.02 -0.01 -0.11 -0.03 -0.02 0.02 -0.01 0.01
7 1 0.19 0.05 0.02 0.48 0.02 0.24 -0.06 0.00 -0.14
8 1 0.07 0.01 0.03 0.40 -0.02 0.14 0.04 0.14 -0.03
9 6 -0.02 0.02 -0.01 0.11 0.03 0.02 -0.02 0.01 -0.01
10 1 0.19 0.05 0.02 -0.48 -0.02 -0.24 0.06 0.00 0.14
11 1 0.07 0.01 0.03 -0.40 0.02 -0.14 -0.04 -0.14 0.03
12 6 -0.01 0.05 0.01 0.01 0.00 -0.01 0.08 -0.01 -0.02
13 1 -0.57 0.06 0.15 -0.05 0.00 0.00 -0.18 -0.02 0.06
14 6 0.03 -0.07 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.00
15 1 0.03 -0.05 -0.02 -0.04 0.07 0.04 -0.23 0.42 0.08
16 1 0.29 -0.06 -0.08 -0.06 0.00 -0.01 -0.41 -0.03 0.11
28 29 30
AU AG AU
Frequencies -- 1497.7989 1527.9283 1540.9734
Red. masses -- 1.1822 1.1006 1.1014
Frc consts -- 1.5626 1.5139 1.5409
IR Inten -- 2.4253 0.0000 8.5325
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00
2 1 -0.41 -0.03 0.11 0.10 0.01 -0.02 0.06 0.00 -0.01
3 1 -0.23 0.43 0.08 0.05 -0.10 -0.02 0.03 -0.05 -0.02
4 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00
5 1 -0.20 -0.02 0.06 0.03 0.00 0.01 0.01 0.00 0.02
6 6 -0.03 0.01 0.00 0.03 0.04 -0.04 0.02 0.04 -0.05
7 1 0.08 0.01 0.07 -0.20 -0.01 0.45 -0.15 -0.01 0.47
8 1 -0.02 -0.09 0.03 -0.02 -0.47 0.10 0.01 -0.48 0.10
9 6 -0.03 0.01 0.00 -0.03 -0.04 0.04 0.02 0.04 -0.05
10 1 0.08 0.01 0.07 0.20 0.01 -0.45 -0.15 -0.01 0.47
11 1 -0.02 -0.09 0.03 0.02 0.47 -0.10 0.01 -0.48 0.10
12 6 0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00
13 1 -0.20 -0.02 0.06 -0.03 0.00 -0.01 0.01 0.00 0.02
14 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00
15 1 -0.23 0.43 0.08 -0.05 0.10 0.02 0.03 -0.05 -0.02
16 1 -0.41 -0.03 0.11 -0.10 -0.01 0.02 0.06 0.00 -0.01
31 32 33
AG AU AG
Frequencies -- 1724.8383 1728.2982 3017.2050
Red. masses -- 4.3716 4.4470 1.0598
Frc consts -- 7.6628 7.8263 5.6846
IR Inten -- 0.0000 19.4892 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.22 -0.12 -0.06 -0.22 0.12 0.06 0.00 0.00 0.00
2 1 -0.31 -0.18 0.08 0.31 0.18 -0.07 0.00 0.01 0.00
3 1 0.02 0.33 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00
4 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00
5 1 0.24 0.14 -0.06 -0.25 -0.14 0.06 0.00 -0.01 0.00
6 6 0.03 -0.01 -0.01 -0.05 0.01 0.01 0.01 0.01 -0.04
7 1 -0.10 -0.01 0.02 0.13 0.02 0.00 0.04 -0.34 -0.02
8 1 0.11 0.04 0.01 -0.08 -0.04 0.01 -0.18 0.16 0.57
9 6 -0.03 0.01 0.01 -0.05 0.01 0.01 -0.01 -0.01 0.04
10 1 0.10 0.01 -0.02 0.13 0.02 0.00 -0.04 0.34 0.02
11 1 -0.11 -0.04 -0.01 -0.08 -0.04 0.01 0.18 -0.16 -0.57
12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00
13 1 -0.24 -0.14 0.06 -0.25 -0.14 0.06 0.00 0.01 0.00
14 6 -0.22 0.12 0.06 -0.22 0.12 0.06 0.00 0.00 0.00
15 1 -0.02 -0.33 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00
16 1 0.31 0.18 -0.08 0.31 0.18 -0.07 0.00 -0.01 0.00
34 35 36
AU AG AU
Frequencies -- 3027.3265 3057.7374 3080.5464
Red. masses -- 1.0598 1.0967 1.1015
Frc consts -- 5.7224 6.0413 6.1589
IR Inten -- 59.0944 0.0000 36.3664
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00
3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
5 1 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.13 -0.01
6 6 0.01 0.02 -0.04 -0.01 0.06 0.03 0.01 -0.05 -0.03
7 1 0.04 -0.39 -0.02 0.06 -0.62 -0.02 -0.06 0.57 0.01
8 1 -0.17 0.15 0.54 0.10 -0.07 -0.31 -0.11 0.08 0.36
9 6 0.01 0.02 -0.04 0.01 -0.06 -0.03 0.01 -0.05 -0.03
10 1 0.04 -0.39 -0.02 -0.06 0.62 0.02 -0.06 0.57 0.01
11 1 -0.17 0.15 0.54 -0.10 0.07 0.31 -0.11 0.08 0.36
12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
13 1 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 -0.01
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00
16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00
37 38 39
AG AU AU
Frequencies -- 3137.3349 3138.6528 3158.2459
Red. masses -- 1.0824 1.0823 1.0690
Frc consts -- 6.2773 6.2820 6.2824
IR Inten -- 0.0000 60.0450 13.7547
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01
2 1 0.00 0.11 0.01 0.00 0.11 0.01 0.01 -0.55 -0.03
3 1 -0.16 -0.09 0.04 -0.16 -0.09 0.04 0.34 0.20 -0.08
4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00
5 1 0.00 0.67 0.03 0.00 0.66 0.03 0.00 0.19 0.01
6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00
7 1 0.00 0.05 0.00 -0.01 0.11 0.00 0.00 0.01 0.00
8 1 -0.01 0.01 0.04 -0.02 0.01 0.06 -0.01 0.00 0.02
9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00
10 1 0.00 -0.05 0.00 -0.01 0.11 0.00 0.00 0.01 0.00
11 1 0.01 -0.01 -0.04 -0.02 0.01 0.06 -0.01 0.00 0.02
12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00
13 1 0.00 -0.67 -0.03 0.00 0.66 0.03 0.00 0.19 0.01
14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01
15 1 0.16 0.09 -0.04 -0.16 -0.09 0.04 0.34 0.20 -0.08
16 1 0.00 -0.11 -0.01 0.00 0.11 0.01 0.01 -0.55 -0.03
40 41 42
AG AG AU
Frequencies -- 3158.4589 3242.9070 3242.9523
Red. masses -- 1.0691 1.1140 1.1140
Frc consts -- 6.2835 6.9022 6.9025
IR Inten -- 0.0000 0.0000 56.4025
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 -0.03 -0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01
2 1 -0.01 0.55 0.03 -0.02 0.43 0.03 0.02 -0.43 -0.03
3 1 -0.34 -0.20 0.08 0.47 0.26 -0.11 -0.47 -0.26 0.11
4 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00
5 1 0.00 -0.19 -0.01 0.00 0.08 0.00 0.00 -0.09 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00
8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01
9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00
11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01
12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00
13 1 0.00 0.19 0.01 0.00 -0.08 0.00 0.00 -0.09 0.00
14 6 -0.04 0.03 0.01 0.04 0.06 -0.01 0.04 0.06 -0.01
15 1 0.34 0.20 -0.08 -0.47 -0.26 0.11 -0.47 -0.26 0.11
16 1 0.01 -0.55 -0.03 0.02 -0.43 -0.03 0.02 -0.43 -0.03
-------------------
- 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 6 and mass 12.00000
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 1 and mass 1.00783
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 6 and mass 12.00000
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 6 and mass 12.00000
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Molecular mass: 82.07825 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 111.294371359.627111380.72180
X 0.99998 -0.00359 -0.00545
Y 0.00353 0.99994 -0.01043
Z 0.00549 0.01041 0.99993
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.77824 0.06370 0.06273
Rotational constants (GHZ): 16.21593 1.32738 1.30710
Zero-point vibrational energy 376630.3 (Joules/Mol)
90.01681 (Kcal/Mol)
Warning -- explicit consideration of 7 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 102.57 114.50 167.19 322.66 510.65
(Kelvin) 579.77 678.31 910.80 978.46 1160.34
1362.14 1376.00 1403.55 1406.37 1462.74
1490.14 1506.70 1520.67 1565.31 1757.25
1820.45 1901.52 1918.90 1955.06 1959.02
1998.80 2149.64 2155.00 2198.35 2217.11
2481.65 2486.63 4341.08 4355.64 4399.40
4432.21 4513.92 4515.82 4544.01 4544.31
4665.81 4665.88
Zero-point correction= 0.143451 (Hartree/Particle)
Thermal correction to Energy= 0.150744
Thermal correction to Enthalpy= 0.151688
Thermal correction to Gibbs Free Energy= 0.111833
Sum of electronic and zero-point Energies= -234.416255
Sum of electronic and thermal Energies= -234.408962
Sum of electronic and thermal Enthalpies= -234.408018
Sum of electronic and thermal Free Energies= -234.447873
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 94.593 25.088 83.883
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.129
Rotational 0.889 2.981 26.838
Vibrational 92.816 19.126 17.915
Vibration 1 0.598 1.968 4.117
Vibration 2 0.600 1.963 3.901
Vibration 3 0.608 1.936 3.163
Vibration 4 0.649 1.804 1.924
Vibration 5 0.731 1.565 1.144
Vibration 6 0.768 1.464 0.952
Vibration 7 0.828 1.313 0.734
Q Log10(Q) Ln(Q)
Total Bot 0.363655D-51 -51.439310 -118.443389
Total V=0 0.349456D+15 14.543392 33.487398
Vib (Bot) 0.760407D-64 -64.118954 -147.639347
Vib (Bot) 1 0.289245D+01 0.461266 1.062105
Vib (Bot) 2 0.258804D+01 0.412971 0.950902
Vib (Bot) 3 0.176014D+01 0.245546 0.565391
Vib (Bot) 4 0.880450D+00 -0.055295 -0.127322
Vib (Bot) 5 0.518169D+00 -0.285528 -0.657453
Vib (Bot) 6 0.441355D+00 -0.355212 -0.817907
Vib (Bot) 7 0.357344D+00 -0.446914 -1.029057
Vib (V=0) 0.730717D+02 1.863749 4.291441
Vib (V=0) 1 0.343535D+01 0.535971 1.234119
Vib (V=0) 2 0.313590D+01 0.496362 1.142916
Vib (V=0) 3 0.232977D+01 0.367314 0.845772
Vib (V=0) 4 0.151252D+01 0.179700 0.413776
Vib (V=0) 5 0.122007D+01 0.086384 0.198907
Vib (V=0) 6 0.116693D+01 0.067044 0.154375
Vib (V=0) 7 0.111457D+01 0.047107 0.108467
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.292279D+08 7.465797 17.190634
Rotational 0.163624D+06 5.213846 12.005324
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000017809 0.000003070 0.000003061
2 1 0.000003635 -0.000003683 -0.000001715
3 1 -0.000002442 -0.000004106 -0.000004026
4 6 -0.000013903 0.000003046 0.000008253
5 1 0.000001116 0.000002424 -0.000004490
6 6 0.000040283 0.000007973 0.000033749
7 1 -0.000016107 0.000005372 -0.000006628
8 1 0.000000983 -0.000007573 0.000003616
9 6 -0.000040283 -0.000007973 -0.000033749
10 1 0.000016107 -0.000005372 0.000006628
11 1 -0.000000983 0.000007573 -0.000003616
12 6 0.000013903 -0.000003046 -0.000008253
13 1 -0.000001116 -0.000002424 0.000004490
14 6 -0.000017809 -0.000003070 -0.000003061
15 1 0.000002442 0.000004106 0.000004026
16 1 -0.000003635 0.000003683 0.000001715
-------------------------------------------------------------------
Cartesian Forces: Max 0.000040283 RMS 0.000012799
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00050 0.00065 0.00123 0.00370 0.01178
Eigenvalues --- 0.01305 0.01505 0.02923 0.03048 0.03588
Eigenvalues --- 0.04776 0.05043 0.06270 0.06389 0.06892
Eigenvalues --- 0.07832 0.08483 0.09135 0.09170 0.12016
Eigenvalues --- 0.13601 0.14659 0.15810 0.17909 0.18002
Eigenvalues --- 0.21113 0.22416 0.24477 0.31152 0.43135
Eigenvalues --- 0.51051 0.57964 0.58226 0.68752 0.74364
Eigenvalues --- 0.81364 0.82263 0.83807 0.95167 0.96554
Eigenvalues --- 1.48449 1.48473
Angle between quadratic step and forces= 82.38 degrees.
ClnCor: largest displacement from symmetrization is 5.80D-12 for atom 11.
Linear search not attempted -- first point.
ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0.
TrRot= 0.000000 0.000000 0.000000 -0.000004 -0.000001 -0.000004
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 5.68443 0.00002 0.00000 0.00046 0.00046 5.68488
Y1 -0.38380 0.00000 0.00000 -0.00001 -0.00005 -0.38385
Z1 -0.28488 0.00000 0.00000 0.00032 0.00033 -0.28455
X2 5.75810 0.00000 0.00000 0.00091 0.00090 5.75899
Y2 -2.43501 0.00000 0.00000 -0.00004 -0.00009 -2.43509
Z2 -0.39809 0.00000 0.00000 0.00101 0.00101 -0.39708
X3 7.42980 0.00000 0.00000 0.00028 0.00029 7.43009
Y3 0.61252 0.00000 0.00000 0.00017 0.00011 0.61263
Z3 -0.70030 0.00000 0.00000 0.00006 0.00007 -0.70023
X4 3.56043 -0.00001 0.00000 0.00012 0.00013 3.56055
Y4 0.83740 0.00000 0.00000 -0.00018 -0.00021 0.83719
Z4 0.34139 0.00001 0.00000 -0.00038 -0.00038 0.34101
X5 3.57223 0.00000 0.00000 -0.00021 -0.00019 3.57204
Y5 2.89840 0.00000 0.00000 -0.00014 -0.00016 2.89824
Z5 0.43057 0.00000 0.00000 -0.00120 -0.00120 0.42937
X6 1.06452 0.00004 0.00000 0.00023 0.00023 1.06475
Y6 -0.40344 0.00001 0.00000 -0.00030 -0.00031 -0.40375
Z6 0.92877 0.00003 0.00000 -0.00025 -0.00025 0.92852
X7 1.27606 -0.00002 0.00000 -0.00006 -0.00008 1.27598
Y7 -2.46807 0.00001 0.00000 -0.00030 -0.00031 -2.46837
Z7 0.88339 -0.00001 0.00000 -0.00106 -0.00106 0.88232
X8 0.46263 0.00000 0.00000 0.00056 0.00055 0.46319
Y8 0.09412 -0.00001 0.00000 -0.00100 -0.00100 0.09312
Z8 2.85572 0.00000 0.00000 0.00003 0.00003 2.85575
X9 -1.06452 -0.00004 0.00000 -0.00023 -0.00023 -1.06475
Y9 0.40344 -0.00001 0.00000 0.00030 0.00031 0.40375
Z9 -0.92877 -0.00003 0.00000 0.00025 0.00025 -0.92852
X10 -1.27606 0.00002 0.00000 0.00006 0.00008 -1.27598
Y10 2.46807 -0.00001 0.00000 0.00030 0.00031 2.46837
Z10 -0.88339 0.00001 0.00000 0.00106 0.00106 -0.88232
X11 -0.46263 0.00000 0.00000 -0.00056 -0.00055 -0.46319
Y11 -0.09412 0.00001 0.00000 0.00100 0.00100 -0.09312
Z11 -2.85572 0.00000 0.00000 -0.00003 -0.00003 -2.85575
X12 -3.56043 0.00001 0.00000 -0.00012 -0.00013 -3.56055
Y12 -0.83740 0.00000 0.00000 0.00018 0.00021 -0.83719
Z12 -0.34139 -0.00001 0.00000 0.00038 0.00038 -0.34101
X13 -3.57223 0.00000 0.00000 0.00021 0.00019 -3.57204
Y13 -2.89840 0.00000 0.00000 0.00014 0.00016 -2.89824
Z13 -0.43057 0.00000 0.00000 0.00120 0.00120 -0.42937
X14 -5.68443 -0.00002 0.00000 -0.00046 -0.00046 -5.68488
Y14 0.38380 0.00000 0.00000 0.00001 0.00005 0.38385
Z14 0.28488 0.00000 0.00000 -0.00032 -0.00033 0.28455
X15 -7.42980 0.00000 0.00000 -0.00028 -0.00029 -7.43009
Y15 -0.61252 0.00000 0.00000 -0.00017 -0.00011 -0.61263
Z15 0.70030 0.00000 0.00000 -0.00006 -0.00007 0.70023
X16 -5.75810 0.00000 0.00000 -0.00091 -0.00090 -5.75899
Y16 2.43501 0.00000 0.00000 0.00004 0.00009 2.43509
Z16 0.39809 0.00000 0.00000 -0.00101 -0.00101 0.39708
Item Value Threshold Converged?
Maximum Force 0.000040 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001195 0.001800 YES
RMS Displacement 0.000528 0.001200 YES
Predicted change in Energy=-2.154444D-08
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE.
-- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 14:23:48 2015.