Log. File1Mix
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74391/Gau-8078.inp -scrdir=/home/scan-user-1/run/74391/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8079.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
12-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.4015614.cx1b/rwf
--------------------------------------------------------------
# opt=(ts,modredundant) freq ram1 scrf=check geom=connectivity
--------------------------------------------------------------
1/5=1,14=-1,18=120,26=1,38=1,40=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=700000,70=2,71=1,116=1/1,2,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/5=1,14=-1,18=20/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=2,16=1,25=1,41=700000,70=5,71=1,116=1,135=20/1,2,3;
4/5=5,16=3,35=1/1;
5/5=2,35=1,38=5/2;
7//1,2,3,16;
1/5=1,14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------
Cyclobutetham
-------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C 1.45611 0.69146 0.252
C -0.38372 1.41425 -0.51199
C -0.38362 -1.41423 -0.5121
C 1.45609 -0.6914 0.25221
H 2.0004 1.2416 -0.53007
H 1.30193 1.24142 1.19164
H 2.00047 -1.24178 -0.52964
H 1.30191 -1.24105 1.19202
H -0.2721 -2.49824 -0.37065
H -0.27226 2.49824 -0.37036
C -1.25539 -0.6989 0.28642
H -1.84458 -1.22275 1.05615
C -1.25544 0.69879 0.28646
H -1.8447 1.22257 1.05618
H -0.08757 -1.04679 -1.50665
H -0.0877 1.04698 -1.50661
The following ModRedundant input section has been read:
B 1 2 D
B 3 4 D
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 2.1192 calc D2E/DXDY, step= 0.0026 !
! R2 R(1,4) 1.3829 estimate D2E/DX2 !
! R3 R(1,5) 1.1002 estimate D2E/DX2 !
! R4 R(1,6) 1.0996 estimate D2E/DX2 !
! R5 R(1,10) 2.5766 estimate D2E/DX2 !
! R6 R(1,13) 2.7118 estimate D2E/DX2 !
! R7 R(1,16) 2.3669 estimate D2E/DX2 !
! R8 R(2,5) 2.3904 estimate D2E/DX2 !
! R9 R(2,6) 2.4028 estimate D2E/DX2 !
! R10 R(2,10) 1.0989 estimate D2E/DX2 !
! R11 R(2,13) 1.3818 estimate D2E/DX2 !
! R12 R(2,16) 1.1008 estimate D2E/DX2 !
! R13 R(3,4) 2.1192 calc D2E/DXDY, step= 0.0026 !
! R14 R(3,7) 2.3904 estimate D2E/DX2 !
! R15 R(3,8) 2.4031 estimate D2E/DX2 !
! R16 R(3,9) 1.0989 estimate D2E/DX2 !
! R17 R(3,11) 1.3818 estimate D2E/DX2 !
! R18 R(3,15) 1.1008 estimate D2E/DX2 !
! R19 R(4,7) 1.1003 estimate D2E/DX2 !
! R20 R(4,8) 1.0996 estimate D2E/DX2 !
! R21 R(4,9) 2.5767 estimate D2E/DX2 !
! R22 R(4,11) 2.7117 estimate D2E/DX2 !
! R23 R(4,15) 2.367 estimate D2E/DX2 !
! R24 R(11,12) 1.1018 estimate D2E/DX2 !
! R25 R(11,13) 1.3977 estimate D2E/DX2 !
! R26 R(13,14) 1.1018 estimate D2E/DX2 !
! A1 A(2,1,4) 109.9444 estimate D2E/DX2 !
! A2 A(4,1,5) 120.0088 estimate D2E/DX2 !
! A3 A(4,1,6) 120.0007 estimate D2E/DX2 !
! A4 A(4,1,10) 134.527 estimate D2E/DX2 !
! A5 A(4,1,13) 90.1541 estimate D2E/DX2 !
! A6 A(4,1,16) 98.6448 estimate D2E/DX2 !
! A7 A(5,1,6) 115.2574 estimate D2E/DX2 !
! A8 A(5,1,10) 79.0194 estimate D2E/DX2 !
! A9 A(5,1,13) 120.1547 estimate D2E/DX2 !
! A10 A(5,1,16) 73.7059 estimate D2E/DX2 !
! A11 A(6,1,10) 76.21 estimate D2E/DX2 !
! A12 A(6,1,13) 81.233 estimate D2E/DX2 !
! A13 A(6,1,16) 117.9249 estimate D2E/DX2 !
! A14 A(10,1,13) 47.9673 estimate D2E/DX2 !
! A15 A(10,1,16) 43.7556 estimate D2E/DX2 !
! A16 A(13,1,16) 49.9732 estimate D2E/DX2 !
! A17 A(5,2,6) 45.6128 estimate D2E/DX2 !
! A18 A(5,2,10) 88.3417 estimate D2E/DX2 !
! A19 A(5,2,13) 126.5967 estimate D2E/DX2 !
! A20 A(5,2,16) 72.5946 estimate D2E/DX2 !
! A21 A(6,2,10) 84.7455 estimate D2E/DX2 !
! A22 A(6,2,13) 89.7497 estimate D2E/DX2 !
! A23 A(6,2,16) 115.3387 estimate D2E/DX2 !
! A24 A(10,2,13) 120.0188 estimate D2E/DX2 !
! A25 A(10,2,16) 114.7268 estimate D2E/DX2 !
! A26 A(13,2,16) 121.2652 estimate D2E/DX2 !
! A27 A(7,3,8) 45.6099 estimate D2E/DX2 !
! A28 A(7,3,9) 88.3319 estimate D2E/DX2 !
! A29 A(7,3,11) 126.5936 estimate D2E/DX2 !
! A30 A(7,3,15) 72.606 estimate D2E/DX2 !
! A31 A(8,3,9) 84.7573 estimate D2E/DX2 !
! A32 A(8,3,11) 89.7368 estimate D2E/DX2 !
! A33 A(8,3,15) 115.3398 estimate D2E/DX2 !
! A34 A(9,3,11) 120.0216 estimate D2E/DX2 !
! A35 A(9,3,15) 114.726 estimate D2E/DX2 !
! A36 A(11,3,15) 121.2641 estimate D2E/DX2 !
! A37 A(1,4,3) 109.94 estimate D2E/DX2 !
! A38 A(1,4,7) 120.0081 estimate D2E/DX2 !
! A39 A(1,4,8) 119.9995 estimate D2E/DX2 !
! A40 A(1,4,9) 134.5234 estimate D2E/DX2 !
! A41 A(1,4,11) 90.1592 estimate D2E/DX2 !
! A42 A(1,4,15) 98.6293 estimate D2E/DX2 !
! A43 A(7,4,8) 115.2562 estimate D2E/DX2 !
! A44 A(7,4,9) 79.0063 estimate D2E/DX2 !
! A45 A(7,4,11) 120.1535 estimate D2E/DX2 !
! A46 A(7,4,15) 73.7122 estimate D2E/DX2 !
! A47 A(8,4,9) 76.2337 estimate D2E/DX2 !
! A48 A(8,4,11) 81.2358 estimate D2E/DX2 !
! A49 A(8,4,15) 117.9429 estimate D2E/DX2 !
! A50 A(9,4,11) 47.9685 estimate D2E/DX2 !
! A51 A(9,4,15) 43.7545 estimate D2E/DX2 !
! A52 A(11,4,15) 49.9735 estimate D2E/DX2 !
! A53 A(3,11,12) 119.666 estimate D2E/DX2 !
! A54 A(3,11,13) 121.1801 estimate D2E/DX2 !
! A55 A(4,11,12) 123.0122 estimate D2E/DX2 !
! A56 A(4,11,13) 89.8435 estimate D2E/DX2 !
! A57 A(12,11,13) 118.3851 estimate D2E/DX2 !
! A58 A(1,13,11) 89.8432 estimate D2E/DX2 !
! A59 A(1,13,14) 123.0193 estimate D2E/DX2 !
! A60 A(2,13,11) 121.1811 estimate D2E/DX2 !
! A61 A(2,13,14) 119.6644 estimate D2E/DX2 !
! A62 A(11,13,14) 118.3861 estimate D2E/DX2 !
! D1 D(2,1,4,3) 0.0157 estimate D2E/DX2 !
! D2 D(2,1,4,7) 102.2984 estimate D2E/DX2 !
! D3 D(2,1,4,8) -103.2305 estimate D2E/DX2 !
! D4 D(2,1,4,9) -2.72 estimate D2E/DX2 !
! D5 D(2,1,4,11) -23.2705 estimate D2E/DX2 !
! D6 D(2,1,4,15) 26.1814 estimate D2E/DX2 !
! D7 D(5,1,4,3) -102.2755 estimate D2E/DX2 !
! D8 D(5,1,4,7) 0.0072 estimate D2E/DX2 !
! D9 D(5,1,4,8) 154.4783 estimate D2E/DX2 !
! D10 D(5,1,4,9) -105.0112 estimate D2E/DX2 !
! D11 D(5,1,4,11) -125.5617 estimate D2E/DX2 !
! D12 D(5,1,4,15) -76.1098 estimate D2E/DX2 !
! D13 D(6,1,4,3) 103.2451 estimate D2E/DX2 !
! D14 D(6,1,4,7) -154.4721 estimate D2E/DX2 !
! D15 D(6,1,4,8) -0.0011 estimate D2E/DX2 !
! D16 D(6,1,4,9) 100.5095 estimate D2E/DX2 !
! D17 D(6,1,4,11) 79.9589 estimate D2E/DX2 !
! D18 D(6,1,4,15) 129.4108 estimate D2E/DX2 !
! D19 D(10,1,4,3) 2.7684 estimate D2E/DX2 !
! D20 D(10,1,4,7) 105.0512 estimate D2E/DX2 !
! D21 D(10,1,4,8) -100.4778 estimate D2E/DX2 !
! D22 D(10,1,4,9) 0.0327 estimate D2E/DX2 !
! D23 D(10,1,4,11) -20.5178 estimate D2E/DX2 !
! D24 D(10,1,4,15) 28.9341 estimate D2E/DX2 !
! D25 D(13,1,4,3) 23.2915 estimate D2E/DX2 !
! D26 D(13,1,4,7) 125.5743 estimate D2E/DX2 !
! D27 D(13,1,4,8) -79.9547 estimate D2E/DX2 !
! D28 D(13,1,4,9) 20.5559 estimate D2E/DX2 !
! D29 D(13,1,4,11) 0.0054 estimate D2E/DX2 !
! D30 D(13,1,4,15) 49.4572 estimate D2E/DX2 !
! D31 D(16,1,4,3) -26.1571 estimate D2E/DX2 !
! D32 D(16,1,4,7) 76.1257 estimate D2E/DX2 !
! D33 D(16,1,4,8) -129.4033 estimate D2E/DX2 !
! D34 D(16,1,4,9) -28.8927 estimate D2E/DX2 !
! D35 D(16,1,4,11) -49.4433 estimate D2E/DX2 !
! D36 D(16,1,4,15) 0.0086 estimate D2E/DX2 !
! D37 D(4,1,13,11) -0.0104 estimate D2E/DX2 !
! D38 D(4,1,13,14) 124.4065 estimate D2E/DX2 !
! D39 D(5,1,13,11) 125.4382 estimate D2E/DX2 !
! D40 D(5,1,13,14) -110.1449 estimate D2E/DX2 !
! D41 D(6,1,13,11) -120.3755 estimate D2E/DX2 !
! D42 D(6,1,13,14) 4.0414 estimate D2E/DX2 !
! D43 D(10,1,13,11) 160.3258 estimate D2E/DX2 !
! D44 D(10,1,13,14) -75.2572 estimate D2E/DX2 !
! D45 D(16,1,13,11) 101.1778 estimate D2E/DX2 !
! D46 D(16,1,13,14) -134.4053 estimate D2E/DX2 !
! D47 D(5,2,13,11) -56.3181 estimate D2E/DX2 !
! D48 D(5,2,13,14) 113.4794 estimate D2E/DX2 !
! D49 D(6,2,13,11) -85.3292 estimate D2E/DX2 !
! D50 D(6,2,13,14) 84.4682 estimate D2E/DX2 !
! D51 D(10,2,13,11) -169.1123 estimate D2E/DX2 !
! D52 D(10,2,13,14) 0.6851 estimate D2E/DX2 !
! D53 D(16,2,13,11) 34.5407 estimate D2E/DX2 !
! D54 D(16,2,13,14) -155.6618 estimate D2E/DX2 !
! D55 D(7,3,11,12) -113.4563 estimate D2E/DX2 !
! D56 D(7,3,11,13) 56.338 estimate D2E/DX2 !
! D57 D(8,3,11,12) -84.4663 estimate D2E/DX2 !
! D58 D(8,3,11,13) 85.328 estimate D2E/DX2 !
! D59 D(9,3,11,12) -0.6773 estimate D2E/DX2 !
! D60 D(9,3,11,13) 169.117 estimate D2E/DX2 !
! D61 D(15,3,11,12) 155.6718 estimate D2E/DX2 !
! D62 D(15,3,11,13) -34.5339 estimate D2E/DX2 !
! D63 D(1,4,11,12) -124.4232 estimate D2E/DX2 !
! D64 D(1,4,11,13) -0.0104 estimate D2E/DX2 !
! D65 D(7,4,11,12) 110.1259 estimate D2E/DX2 !
! D66 D(7,4,11,13) -125.4613 estimate D2E/DX2 !
! D67 D(8,4,11,12) -4.0604 estimate D2E/DX2 !
! D68 D(8,4,11,13) 120.3523 estimate D2E/DX2 !
! D69 D(9,4,11,12) 75.2677 estimate D2E/DX2 !
! D70 D(9,4,11,13) -160.3196 estimate D2E/DX2 !
! D71 D(15,4,11,12) 134.4135 estimate D2E/DX2 !
! D72 D(15,4,11,13) -101.1738 estimate D2E/DX2 !
! D73 D(3,11,13,1) -41.7606 estimate D2E/DX2 !
! D74 D(3,11,13,2) -0.0006 estimate D2E/DX2 !
! D75 D(3,11,13,14) -169.9249 estimate D2E/DX2 !
! D76 D(4,11,13,1) 0.0053 estimate D2E/DX2 !
! D77 D(4,11,13,2) 41.7653 estimate D2E/DX2 !
! D78 D(4,11,13,14) -128.159 estimate D2E/DX2 !
! D79 D(12,11,13,1) 128.1608 estimate D2E/DX2 !
! D80 D(12,11,13,2) 169.9208 estimate D2E/DX2 !
! D81 D(12,11,13,14) -0.0035 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 100 maximum allowed number of steps= 100.
Search for a saddle point of order 1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.456112 0.691455 0.251999
2 6 0 -0.383718 1.414248 -0.511987
3 6 0 -0.383623 -1.414229 -0.512101
4 6 0 1.456094 -0.691400 0.252205
5 1 0 2.000401 1.241601 -0.530071
6 1 0 1.301928 1.241416 1.191638
7 1 0 2.000473 -1.241784 -0.529640
8 1 0 1.301912 -1.241054 1.192019
9 1 0 -0.272103 -2.498239 -0.370649
10 1 0 -0.272262 2.498244 -0.370358
11 6 0 -1.255392 -0.698895 0.286418
12 1 0 -1.844584 -1.222750 1.056146
13 6 0 -1.255437 0.698787 0.286464
14 1 0 -1.844704 1.222570 1.056183
15 1 0 -0.087571 -1.046791 -1.506649
16 1 0 -0.087701 1.046984 -1.506605
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.119217 0.000000
3 C 2.898686 2.828477 0.000000
4 C 1.382855 2.898733 2.119246 0.000000
5 H 1.100248 2.390430 3.568939 2.155161 0.000000
6 H 1.099614 2.402834 3.577186 2.154548 1.857995
7 H 2.155157 3.569199 2.390389 1.100251 2.483385
8 H 2.154532 3.577096 2.403132 1.099610 3.101138
9 H 3.680838 3.916630 1.098874 2.576680 4.379052
10 H 2.576643 1.098876 3.916623 3.680846 2.601856
11 C 3.047378 2.421289 1.381780 2.711712 3.877160
12 H 3.899414 3.398077 2.151853 3.438478 4.834565
13 C 2.711778 1.381775 2.421281 3.047326 3.400273
14 H 3.438631 2.151831 3.398085 3.899350 4.159495
15 H 2.915013 2.670912 1.100810 2.367017 3.248087
16 H 2.366949 1.100806 2.670988 2.915252 2.313366
6 7 8 9 10
6 H 0.000000
7 H 3.101136 0.000000
8 H 2.482470 1.857982 0.000000
9 H 4.347796 2.601645 2.549504 0.000000
10 H 2.549024 4.379327 4.347573 4.996483 0.000000
11 C 3.335283 3.400196 2.766560 2.153191 3.408753
12 H 3.998876 4.159272 3.149481 2.476956 4.284029
13 C 2.766569 3.877214 3.335123 3.408771 2.153159
14 H 3.149603 4.834590 3.998636 4.284080 2.476881
15 H 3.800967 2.313546 3.041580 1.852363 3.727270
16 H 3.041281 3.248598 3.801146 3.727332 1.852370
11 12 13 14 15
11 C 0.000000
12 H 1.101840 0.000000
13 C 1.397682 2.152164 0.000000
14 H 2.152174 2.445320 1.101840 0.000000
15 H 2.167931 3.112230 2.761559 3.847808 0.000000
16 H 2.761617 3.847860 2.167936 3.112197 2.093775
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.456112 0.691455 -0.251999
2 6 0 0.383718 1.414248 0.511987
3 6 0 0.383623 -1.414229 0.512101
4 6 0 -1.456094 -0.691400 -0.252205
5 1 0 -2.000401 1.241601 0.530071
6 1 0 -1.301928 1.241416 -1.191638
7 1 0 -2.000473 -1.241784 0.529640
8 1 0 -1.301912 -1.241054 -1.192019
9 1 0 0.272103 -2.498239 0.370649
10 1 0 0.272262 2.498244 0.370358
11 6 0 1.255392 -0.698895 -0.286418
12 1 0 1.844584 -1.222750 -1.056146
13 6 0 1.255437 0.698787 -0.286464
14 1 0 1.844704 1.222570 -1.056183
15 1 0 0.087571 -1.046791 1.506649
16 1 0 0.087701 1.046984 1.506605
---------------------------------------------------------------------
Rotational constants (GHZ): 4.3770247 3.8576269 2.4536521
Standard basis: VSTO-6G (5D, 7F)
There are 34 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
34 basis functions, 204 primitive gaussians, 34 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 142.1975924665 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 34 RedAO= F NBF= 34
NBsUse= 34 1.00D-04 NBFU= 34
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=883444.
SCF Done: E(RAM1) = 0.111655241455 A.U. after 14 cycles
Convg = 0.5724D-08 -V/T = 1.0052
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.36472 -1.17084 -1.10552 -0.89138 -0.80931
Alpha occ. eigenvalues -- -0.68408 -0.61836 -0.58402 -0.53128 -0.51042
Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45570 -0.43859 -0.42472
Alpha occ. eigenvalues -- -0.32497 -0.32396
Alpha virt. eigenvalues -- 0.02318 0.03376 0.10688 0.15320 0.15509
Alpha virt. eigenvalues -- 0.16101 0.16359 0.16857 0.16979 0.18788
Alpha virt. eigenvalues -- 0.18948 0.19150 0.20521 0.20548 0.20737
Alpha virt. eigenvalues -- 0.21907 0.22259
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.212186 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.169160 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.169152 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.212172 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.895399 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892012
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.895397 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.892017 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.897594 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.897598 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 4.165078 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878503
13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16
1 C 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000
13 C 4.165090 0.000000 0.000000 0.000000
14 H 0.000000 0.878505 0.000000 0.000000
15 H 0.000000 0.000000 0.890070 0.000000
16 H 0.000000 0.000000 0.000000 0.890066
Mulliken atomic charges:
1
1 C -0.212186
2 C -0.169160
3 C -0.169152
4 C -0.212172
5 H 0.104601
6 H 0.107988
7 H 0.104603
8 H 0.107983
9 H 0.102406
10 H 0.102402
11 C -0.165078
12 H 0.121497
13 C -0.165090
14 H 0.121495
15 H 0.109930
16 H 0.109934
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000403
2 C 0.043176
3 C 0.043185
4 C 0.000413
11 C -0.043581
13 C -0.043595
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.5463 Y= 0.0000 Z= 0.1268 Tot= 0.5608
N-N= 1.421975924665D+02 E-N=-2.403629105115D+02 KE=-2.140081969403D+01
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000126719 0.000002471 0.000053203
2 6 0.000030012 0.000011948 -0.000024325
3 6 0.000033246 -0.000005853 -0.000015528
4 6 0.000136452 0.000000812 0.000043465
5 1 0.000000928 -0.000032927 -0.000004456
6 1 -0.000055306 0.000016279 0.000007961
7 1 -0.000001805 0.000032952 -0.000004896
8 1 -0.000066431 -0.000020012 0.000005263
9 1 -0.000022226 -0.000000979 0.000027289
10 1 -0.000021388 0.000001796 0.000023304
11 6 -0.000026937 0.000146156 -0.000044467
12 1 0.000037386 -0.000009560 0.000003046
13 6 -0.000033293 -0.000149032 -0.000042483
14 1 0.000038899 0.000007385 0.000007039
15 1 -0.000088033 -0.000008989 -0.000016003
16 1 -0.000088223 0.000007555 -0.000018413
-------------------------------------------------------------------
Cartesian Forces: Max 0.000149032 RMS 0.000050761
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119583 RMS 0.000014995 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011326 RMS(Int)= 0.00032970 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.456284 0.691284 0.252066
2 6 0 -0.384117 1.414493 -0.512097
3 6 0 -0.383550 -1.414240 -0.512091
4 6 0 1.456224 -0.691506 0.252232
5 1 0 2.000367 1.241483 -0.529921
6 1 0 1.302010 1.241272 1.191565
7 1 0 2.000566 -1.241901 -0.529620
8 1 0 1.302025 -1.241138 1.192029
9 1 0 -0.272041 -2.498255 -0.370614
10 1 0 -0.272399 2.498261 -0.370390
11 6 0 -1.255356 -0.698839 0.286385
12 1 0 -1.844529 -1.222688 1.056132
13 6 0 -1.255535 0.698909 0.286410
14 1 0 -1.844755 1.222699 1.056160
15 1 0 -0.087480 -1.046840 -1.506636
16 1 0 -0.087890 1.047167 -1.506599
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.119918 0.000000
3 C 2.898647 2.828733 0.000000
4 C 1.382790 2.899360 2.119270 0.000000
5 H 1.100113 2.390819 3.568788 2.155064 0.000000
6 H 1.099520 2.403225 3.577051 2.154474 1.857745
7 H 2.155105 3.569796 2.390401 1.100243 2.483384
8 H 2.154432 3.577638 2.403154 1.099586 3.101000
9 H 3.680760 3.916909 1.098881 2.576661 4.378911
10 H 2.577007 1.098688 3.916643 3.681088 2.602000
11 C 3.047395 2.421323 1.381814 2.711806 3.876976
12 H 3.899382 3.398069 2.151854 3.438515 4.834349
13 C 2.712047 1.381682 2.421437 3.047632 3.400247
14 H 3.438870 2.151669 3.398232 3.899608 4.159443
15 H 2.915016 2.671191 1.100800 2.367046 3.248000
16 H 2.367284 1.100778 2.671140 2.915607 2.313543
6 7 8 9 10
6 H 0.000000
7 H 3.101065 0.000000
8 H 2.482410 1.857965 0.000000
9 H 4.347655 2.601624 2.549486 0.000000
10 H 2.549213 4.379558 4.347766 4.996516 0.000000
11 C 3.335191 3.400266 2.766673 2.153243 3.408667
12 H 3.998768 4.159294 3.149541 2.476973 4.283926
13 C 2.766676 3.877478 3.335422 3.408929 2.153047
14 H 3.149731 4.834815 3.998897 4.284229 2.476774
15 H 3.800845 2.313557 3.041590 1.852353 3.727330
16 H 3.041313 3.248995 3.801421 3.727518 1.852211
11 12 13 14 15
11 C 0.000000
12 H 1.101840 0.000000
13 C 1.397748 2.152189 0.000000
14 H 2.152267 2.445387 1.101840 0.000000
15 H 2.167940 3.112222 2.761703 3.847953 0.000000
16 H 2.761577 3.847806 2.167847 3.112093 2.094007
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.454797 0.694414 -0.252076
2 6 0 0.387162 1.413645 0.512087
3 6 0 0.380485 -1.415080 0.512081
4 6 0 -1.457724 -0.688373 -0.252242
5 1 0 -1.997690 1.245787 0.529911
6 1 0 -1.299334 1.244067 -1.191574
7 1 0 -2.003253 -1.237590 0.529610
8 1 0 -1.304712 -1.238337 -1.192039
9 1 0 0.266634 -2.498851 0.370604
10 1 0 0.277786 2.497652 0.370380
11 6 0 1.253835 -0.701564 -0.286395
12 1 0 1.841874 -1.226684 -1.056142
13 6 0 1.257033 0.696180 -0.286420
14 1 0 1.847383 1.218696 -1.056170
15 1 0 0.085209 -1.047041 1.506626
16 1 0 0.090143 1.046960 1.506589
---------------------------------------------------------------------
Rotational constants (GHZ): 4.3766558 3.8571275 2.4533434
Standard basis: VSTO-6G (5D, 7F)
There are 34 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
34 basis functions, 204 primitive gaussians, 34 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 142.1948998514 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 34 RedAO= F NBF= 34
NBsUse= 34 1.00D-04 NBFU= 34
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=883444.
SCF Done: E(RAM1) = 0.111655182458 A.U. after 11 cycles
Convg = 0.3658D-08 -V/T = 1.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000187381 -0.000119632 0.000089938
2 6 -0.000031658 -0.000088744 -0.000051697
3 6 -0.000132790 0.000032248 0.000018296
4 6 0.000218106 0.000087619 0.000072896
5 1 0.000022828 0.000007847 -0.000081106
6 1 -0.000089668 0.000044066 0.000056560
7 1 -0.000011800 0.000026004 -0.000015474
8 1 -0.000082155 -0.000036361 0.000014132
9 1 -0.000023099 0.000006924 0.000031744
10 1 -0.000019138 0.000121867 0.000039136
11 6 0.000039059 0.000065702 -0.000106706
12 1 0.000043061 -0.000006818 0.000007413
13 6 -0.000016754 -0.000128519 -0.000056728
14 1 0.000034561 -0.000007228 0.000019904
15 1 -0.000072370 0.000000249 -0.000012690
16 1 -0.000065564 -0.000005224 -0.000025618
-------------------------------------------------------------------
Cartesian Forces: Max 0.000218106 RMS 0.000071860
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118800 RMS 0.000021927 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011326 RMS(Int)= 0.00032970 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.456242 0.691561 0.252026
2 6 0 -0.383645 1.414259 -0.511977
3 6 0 -0.384022 -1.414474 -0.512211
4 6 0 1.456266 -0.691229 0.252272
5 1 0 2.000494 1.241718 -0.530051
6 1 0 1.302041 1.241500 1.191648
7 1 0 2.000439 -1.241666 -0.529490
8 1 0 1.301994 -1.240910 1.191945
9 1 0 -0.272240 -2.498256 -0.370681
10 1 0 -0.272200 2.498260 -0.370323
11 6 0 -1.255490 -0.699017 0.286364
12 1 0 -1.844635 -1.222879 1.056123
13 6 0 -1.255401 0.698731 0.286431
14 1 0 -1.844649 1.222508 1.056169
15 1 0 -0.087760 -1.046974 -1.506643
16 1 0 -0.087610 1.047033 -1.506592
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.119240 0.000000
3 C 2.899313 2.828733 0.000000
4 C 1.382790 2.898694 2.119948 0.000000
5 H 1.100239 2.390442 3.569536 2.155109 0.000000
6 H 1.099591 2.402856 3.577728 2.154449 1.857978
7 H 2.155060 3.569048 2.390777 1.100117 2.483384
8 H 2.154457 3.576961 2.403523 1.099516 3.101067
9 H 3.681079 3.916650 1.098685 2.577043 4.379283
10 H 2.576624 1.098883 3.916903 3.680769 2.601835
11 C 3.047684 2.421445 1.381687 2.711982 3.877423
12 H 3.899672 3.398224 2.151691 3.438717 4.834790
13 C 2.711872 1.381809 2.421315 3.047343 3.400343
14 H 3.438667 2.151833 3.398076 3.899318 4.159517
15 H 2.915368 2.671063 1.100782 2.367352 3.248484
16 H 2.366977 1.100795 2.671267 2.915255 2.313377
6 7 8 9 10
6 H 0.000000
7 H 3.100998 0.000000
8 H 2.482410 1.857731 0.000000
9 H 4.347989 2.601789 2.549693 0.000000
10 H 2.549006 4.379186 4.347432 4.996516 0.000000
11 C 3.335582 3.400171 2.766667 2.153080 3.408911
12 H 3.999137 4.159221 3.149610 2.476850 4.284178
13 C 2.766681 3.877031 3.335031 3.408684 2.153211
14 H 3.149662 4.834374 3.998527 4.283977 2.476898
15 H 3.801241 2.313723 3.041613 1.852204 3.727456
16 H 3.041290 3.248511 3.801024 3.727392 1.852361
11 12 13 14 15
11 C 0.000000
12 H 1.101840 0.000000
13 C 1.397748 2.152256 0.000000
14 H 2.152200 2.445387 1.101840 0.000000
15 H 2.167843 3.112125 2.761519 3.847755 0.000000
16 H 2.761761 3.848005 2.167944 3.112189 2.094007
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.457742 0.688428 -0.252036
2 6 0 0.380580 1.415099 0.511967
3 6 0 0.387067 -1.413627 0.512201
4 6 0 -1.454779 -0.694358 -0.252282
5 1 0 -2.003180 1.237408 0.530041
6 1 0 -1.304729 1.238699 -1.191658
7 1 0 -1.997762 -1.245970 0.529480
8 1 0 -1.299319 -1.243705 -1.191955
9 1 0 0.277626 -2.497647 0.370672
10 1 0 0.266794 2.498857 0.370313
11 6 0 1.256988 -0.696288 -0.286374
12 1 0 1.847263 -1.218877 -1.056133
13 6 0 1.253880 0.701456 -0.286441
14 1 0 1.841995 1.226504 -1.056179
15 1 0 0.090013 -1.046767 1.506633
16 1 0 0.085339 1.047235 1.506582
---------------------------------------------------------------------
Rotational constants (GHZ): 4.3766557 3.8571275 2.4533434
Standard basis: VSTO-6G (5D, 7F)
There are 34 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
34 basis functions, 204 primitive gaussians, 34 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 142.1948997636 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 34 RedAO= F NBF= 34
NBsUse= 34 1.00D-04 NBFU= 34
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=883444.
SCF Done: E(RAM1) = 0.111655187625 A.U. after 10 cycles
Convg = 0.9544D-08 -V/T = 1.0052
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000208385 -0.000084366 0.000082620
2 6 -0.000136031 -0.000026163 0.000009509
3 6 -0.000028458 0.000094870 -0.000042870
4 6 0.000197123 0.000122976 0.000080118
5 1 -0.000009067 -0.000025991 -0.000015026
6 1 -0.000071039 0.000032632 0.000016823
7 1 0.000020085 -0.000007832 -0.000081523
8 1 -0.000100787 -0.000047813 0.000053943
9 1 -0.000019969 -0.000121063 0.000043109
10 1 -0.000022260 -0.000006101 0.000027759
11 6 -0.000010372 0.000125611 -0.000058736
12 1 0.000033047 0.000005049 0.000015906
13 6 0.000032701 -0.000068565 -0.000104714
14 1 0.000044574 0.000004642 0.000011408
15 1 -0.000065377 0.000003801 -0.000023222
16 1 -0.000072555 -0.000001686 -0.000015103
-------------------------------------------------------------------
Cartesian Forces: Max 0.000208385 RMS 0.000071685
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000118796 RMS 0.000021687
Search for a saddle point.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- -0.03979 0.00645 0.01804 0.02339 0.02575
Eigenvalues --- 0.02989 0.03742 0.04304 0.04411 0.04718
Eigenvalues --- 0.05008 0.05288 0.05392 0.05535 0.05801
Eigenvalues --- 0.05864 0.06290 0.06750 0.07590 0.08313
Eigenvalues --- 0.09277 0.09751 0.09901 0.11680 0.12708
Eigenvalues --- 0.13262 0.13326 0.16593 0.24915 0.24999
Eigenvalues --- 0.27685 0.27706 0.28462 0.28691 0.29432
Eigenvalues --- 0.29469 0.33480 0.33481 0.36154 0.37560
Eigenvalues --- 0.41819 0.47588
Eigenvectors required to have negative eigenvalues:
R1 R13 R5 R21 R8
1 0.35519 0.35279 0.21169 0.21032 0.20244
R14 R9 R15 D53 D62
1 0.19991 0.19656 0.19376 -0.16421 0.16410
RFO step: Lambda0=2.388538670D-08 Lambda=-3.08325591D-07.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00011211 RMS(Int)= 0.00000005
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.00474 0.00001 0.00000 -0.00016 -0.00016 4.00458
R2 2.61322 -0.00001 0.00000 0.00008 0.00008 2.61329
R3 2.07917 -0.00001 0.00000 -0.00002 -0.00002 2.07915
R4 2.07797 0.00001 0.00000 0.00002 0.00002 2.07799
R5 4.86915 0.00001 0.00000 -0.00008 -0.00008 4.86907
R6 5.12452 0.00000 0.00000 -0.00010 -0.00010 5.12442
R7 4.47289 0.00005 0.00000 0.00072 0.00072 4.47360
R8 4.51726 0.00001 0.00000 -0.00009 -0.00009 4.51717
R9 4.54070 0.00001 0.00000 -0.00023 -0.00023 4.54047
R10 2.07657 0.00000 0.00000 0.00001 0.00001 2.07659
R11 2.61118 0.00000 0.00000 0.00003 0.00003 2.61121
R12 2.08022 -0.00002 0.00000 -0.00002 -0.00002 2.08020
R13 4.00479 0.00001 0.00000 -0.00033 -0.00033 4.00446
R14 4.51718 0.00001 0.00000 -0.00019 -0.00019 4.51699
R15 4.54126 0.00000 0.00000 -0.00040 -0.00040 4.54087
R16 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658
R17 2.61119 -0.00001 0.00000 0.00001 0.00001 2.61120
R18 2.08023 -0.00002 0.00000 -0.00002 -0.00002 2.08021
R19 2.07917 -0.00001 0.00000 -0.00002 -0.00002 2.07916
R20 2.07796 0.00001 0.00000 0.00003 0.00003 2.07799
R21 4.86922 0.00001 0.00000 -0.00022 -0.00022 4.86900
R22 5.12439 -0.00001 0.00000 -0.00015 -0.00015 5.12424
R23 4.47301 0.00005 0.00000 0.00062 0.00062 4.47363
R24 2.08218 -0.00001 0.00000 -0.00004 -0.00004 2.08213
R25 2.64124 -0.00012 0.00000 -0.00034 -0.00034 2.64090
R26 2.08218 -0.00001 0.00000 -0.00004 -0.00004 2.08214
A1 1.91889 -0.00001 0.00000 -0.00001 -0.00001 1.91888
A2 2.09455 -0.00001 0.00000 -0.00018 -0.00018 2.09437
A3 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442
A4 2.34794 -0.00001 0.00000 -0.00001 -0.00001 2.34793
A5 1.57349 -0.00001 0.00000 -0.00004 -0.00004 1.57345
A6 1.72168 -0.00001 0.00000 0.00003 0.00003 1.72170
A7 2.01162 0.00001 0.00000 0.00019 0.00019 2.01181
A8 1.37915 0.00001 0.00000 0.00016 0.00016 1.37931
A9 2.09710 0.00000 0.00000 0.00004 0.00004 2.09714
A10 1.28641 0.00001 0.00000 0.00001 0.00001 1.28642
A11 1.33012 -0.00001 0.00000 -0.00011 -0.00011 1.33001
A12 1.41778 0.00000 0.00000 -0.00003 -0.00003 1.41775
A13 2.05818 -0.00001 0.00000 -0.00013 -0.00013 2.05805
A14 0.83719 0.00000 0.00000 -0.00001 -0.00001 0.83718
A15 0.76368 0.00000 0.00000 -0.00002 -0.00002 0.76366
A16 0.87220 -0.00001 0.00000 -0.00007 -0.00007 0.87213
A17 0.79609 0.00000 0.00000 0.00008 0.00008 0.79618
A18 1.54185 0.00001 0.00000 0.00017 0.00017 1.54202
A19 2.20953 -0.00001 0.00000 0.00000 0.00000 2.20953
A20 1.26701 0.00002 0.00000 0.00036 0.00036 1.26738
A21 1.47909 -0.00001 0.00000 -0.00004 -0.00004 1.47904
A22 1.56643 0.00000 0.00000 0.00001 0.00001 1.56644
A23 2.01304 0.00003 0.00000 0.00050 0.00050 2.01354
A24 2.09472 0.00000 0.00000 -0.00012 -0.00012 2.09460
A25 2.00236 0.00002 0.00000 0.00007 0.00007 2.00243
A26 2.11648 -0.00002 0.00000 -0.00014 -0.00014 2.11634
A27 0.79604 0.00000 0.00000 0.00011 0.00011 0.79615
A28 1.54168 0.00001 0.00000 0.00018 0.00018 1.54186
A29 2.20948 -0.00001 0.00000 0.00007 0.00007 2.20954
A30 1.26721 0.00002 0.00000 0.00038 0.00038 1.26759
A31 1.47929 -0.00001 0.00000 -0.00005 -0.00005 1.47924
A32 1.56620 0.00000 0.00000 0.00005 0.00005 1.56625
A33 2.01306 0.00003 0.00000 0.00055 0.00055 2.01361
A34 2.09477 0.00000 0.00000 -0.00016 -0.00016 2.09461
A35 2.00235 0.00002 0.00000 0.00007 0.00007 2.00241
A36 2.11646 -0.00002 0.00000 -0.00014 -0.00014 2.11632
A37 1.91882 -0.00001 0.00000 -0.00001 -0.00001 1.91880
A38 2.09454 -0.00001 0.00000 -0.00018 -0.00018 2.09436
A39 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439
A40 2.34788 -0.00001 0.00000 0.00000 0.00000 2.34787
A41 1.57358 -0.00001 0.00000 -0.00004 -0.00004 1.57353
A42 1.72141 -0.00001 0.00000 0.00003 0.00003 1.72143
A43 2.01160 0.00001 0.00000 0.00020 0.00020 2.01180
A44 1.37892 0.00001 0.00000 0.00018 0.00018 1.37910
A45 2.09707 0.00000 0.00000 0.00006 0.00006 2.09713
A46 1.28652 0.00001 0.00000 0.00002 0.00002 1.28654
A47 1.33053 -0.00001 0.00000 -0.00013 -0.00013 1.33040
A48 1.41783 0.00000 0.00000 -0.00004 -0.00004 1.41779
A49 2.05849 -0.00002 0.00000 -0.00013 -0.00013 2.05836
A50 0.83721 0.00000 0.00000 0.00000 0.00000 0.83720
A51 0.76366 0.00000 0.00000 0.00000 0.00000 0.76366
A52 0.87220 -0.00001 0.00000 -0.00006 -0.00006 0.87214
A53 2.08856 -0.00002 0.00000 -0.00013 -0.00013 2.08844
A54 2.11499 0.00001 0.00000 0.00003 0.00003 2.11502
A55 2.14697 -0.00002 0.00000 -0.00024 -0.00024 2.14673
A56 1.56806 0.00001 0.00000 0.00006 0.00006 1.56813
A57 2.06621 0.00000 0.00000 0.00005 0.00005 2.06626
A58 1.56806 0.00001 0.00000 0.00002 0.00002 1.56808
A59 2.14709 -0.00002 0.00000 -0.00024 -0.00024 2.14685
A60 2.11501 0.00001 0.00000 0.00003 0.00003 2.11504
A61 2.08854 -0.00002 0.00000 -0.00011 -0.00011 2.08843
A62 2.06623 0.00000 0.00000 0.00003 0.00003 2.06626
D1 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00027
D2 1.78544 -0.00001 0.00000 -0.00003 -0.00003 1.78541
D3 -1.80171 0.00001 0.00000 0.00008 0.00008 -1.80163
D4 -0.04747 -0.00001 0.00000 -0.00012 -0.00012 -0.04759
D5 -0.40615 0.00000 0.00000 0.00000 0.00000 -0.40615
D6 0.45695 -0.00001 0.00000 -0.00007 -0.00007 0.45688
D7 -1.78504 0.00001 0.00000 0.00004 0.00004 -1.78500
D8 0.00013 0.00000 0.00000 0.00002 0.00002 0.00014
D9 2.69615 0.00002 0.00000 0.00013 0.00013 2.69628
D10 -1.83279 0.00000 0.00000 -0.00007 -0.00007 -1.83286
D11 -2.19147 0.00001 0.00000 0.00005 0.00005 -2.19141
D12 -1.32837 0.00000 0.00000 -0.00002 -0.00002 -1.32839
D13 1.80197 -0.00001 0.00000 -0.00007 -0.00007 1.80189
D14 -2.69605 -0.00002 0.00000 -0.00010 -0.00010 -2.69614
D15 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001
D16 1.75422 -0.00002 0.00000 -0.00019 -0.00019 1.75403
D17 1.39555 -0.00001 0.00000 -0.00006 -0.00006 1.39548
D18 2.25865 -0.00002 0.00000 -0.00014 -0.00014 2.25851
D19 0.04832 0.00001 0.00000 0.00009 0.00009 0.04841
D20 1.83349 0.00000 0.00000 0.00007 0.00007 1.83355
D21 -1.75367 0.00002 0.00000 0.00018 0.00018 -1.75349
D22 0.00057 0.00000 0.00000 -0.00002 -0.00002 0.00055
D23 -0.35810 0.00001 0.00000 0.00010 0.00010 -0.35800
D24 0.50500 0.00000 0.00000 0.00003 0.00003 0.50502
D25 0.40651 0.00000 0.00000 -0.00001 -0.00001 0.40650
D26 2.19168 -0.00001 0.00000 -0.00004 -0.00004 2.19165
D27 -1.39547 0.00001 0.00000 0.00008 0.00008 -1.39540
D28 0.35877 -0.00001 0.00000 -0.00012 -0.00012 0.35864
D29 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009
D30 0.86319 -0.00001 0.00000 -0.00007 -0.00007 0.86312
D31 -0.45653 0.00001 0.00000 0.00007 0.00007 -0.45646
D32 1.32864 0.00000 0.00000 0.00005 0.00005 1.32869
D33 -2.25851 0.00002 0.00000 0.00016 0.00016 -2.25836
D34 -0.50427 0.00000 0.00000 -0.00004 -0.00004 -0.50432
D35 -0.86295 0.00001 0.00000 0.00008 0.00008 -0.86287
D36 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016
D37 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018
D38 2.17130 0.00000 0.00000 -0.00005 -0.00005 2.17126
D39 2.18931 -0.00002 0.00000 -0.00023 -0.00023 2.18908
D40 -1.92239 -0.00001 0.00000 -0.00028 -0.00028 -1.92267
D41 -2.10095 0.00000 0.00000 -0.00002 -0.00002 -2.10097
D42 0.07054 0.00000 0.00000 -0.00007 -0.00007 0.07047
D43 2.79821 0.00001 0.00000 0.00010 0.00010 2.79831
D44 -1.31349 0.00001 0.00000 0.00005 0.00005 -1.31344
D45 1.76589 0.00000 0.00000 0.00008 0.00008 1.76597
D46 -2.34581 0.00001 0.00000 0.00004 0.00004 -2.34578
D47 -0.98294 0.00000 0.00000 0.00017 0.00017 -0.98277
D48 1.98059 0.00000 0.00000 -0.00013 -0.00013 1.98046
D49 -1.48928 -0.00001 0.00000 0.00000 0.00000 -1.48928
D50 1.47425 -0.00002 0.00000 -0.00029 -0.00029 1.47396
D51 -2.95157 0.00000 0.00000 0.00004 0.00004 -2.95153
D52 0.01196 -0.00001 0.00000 -0.00026 -0.00026 0.01170
D53 0.60285 0.00001 0.00000 0.00057 0.00057 0.60342
D54 -2.71681 0.00001 0.00000 0.00028 0.00028 -2.71654
D55 -1.98019 0.00000 0.00000 0.00012 0.00012 -1.98007
D56 0.98328 0.00000 0.00000 -0.00016 -0.00016 0.98312
D57 -1.47422 0.00002 0.00000 0.00031 0.00031 -1.47391
D58 1.48925 0.00001 0.00000 0.00003 0.00003 1.48928
D59 -0.01182 0.00001 0.00000 0.00029 0.00029 -0.01153
D60 2.95165 0.00000 0.00000 0.00001 0.00001 2.95166
D61 2.71699 -0.00001 0.00000 -0.00035 -0.00035 2.71664
D62 -0.60273 -0.00001 0.00000 -0.00063 -0.00063 -0.60336
D63 -2.17159 0.00000 0.00000 -0.00001 -0.00001 -2.17160
D64 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018
D65 1.92206 0.00001 0.00000 0.00022 0.00022 1.92228
D66 -2.18971 0.00002 0.00000 0.00023 0.00023 -2.18948
D67 -0.07087 0.00000 0.00000 0.00001 0.00001 -0.07086
D68 2.10054 0.00000 0.00000 0.00002 0.00002 2.10056
D69 1.31367 -0.00001 0.00000 -0.00012 -0.00012 1.31355
D70 -2.79810 -0.00001 0.00000 -0.00011 -0.00011 -2.79822
D71 2.34596 -0.00001 0.00000 -0.00009 -0.00009 2.34587
D72 -1.76582 0.00000 0.00000 -0.00008 -0.00008 -1.76589
D73 -0.72886 -0.00001 0.00000 0.00007 0.00007 -0.72879
D74 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002
D75 -2.96575 0.00001 0.00000 0.00033 0.00033 -2.96542
D76 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009
D77 0.72894 0.00001 0.00000 -0.00004 -0.00004 0.72890
D78 -2.23680 0.00002 0.00000 0.00026 0.00026 -2.23653
D79 2.23683 -0.00002 0.00000 -0.00023 -0.00023 2.23660
D80 2.96568 -0.00001 0.00000 -0.00026 -0.00026 2.96541
D81 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002
Item Value Threshold Converged?
Maximum Force 0.000120 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.000530 0.001800 YES
RMS Displacement 0.000112 0.001200 YES
Predicted change in Energy=-1.422087D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 2.1192 -DE/DX = 0.0 !
! R2 R(1,4) 1.3829 -DE/DX = 0.0 !
! R3 R(1,5) 1.1002 -DE/DX = 0.0 !
! R4 R(1,6) 1.0996 -DE/DX = 0.0 !
! R5 R(1,10) 2.5766 -DE/DX = 0.0 !
! R6 R(1,13) 2.7118 -DE/DX = 0.0 !
! R7 R(1,16) 2.3669 -DE/DX = 0.0 !
! R8 R(2,5) 2.3904 -DE/DX = 0.0 !
! R9 R(2,6) 2.4028 -DE/DX = 0.0 !
! R10 R(2,10) 1.0989 -DE/DX = 0.0 !
! R11 R(2,13) 1.3818 -DE/DX = 0.0 !
! R12 R(2,16) 1.1008 -DE/DX = 0.0 !
! R13 R(3,4) 2.1192 -DE/DX = 0.0 !
! R14 R(3,7) 2.3904 -DE/DX = 0.0 !
! R15 R(3,8) 2.4031 -DE/DX = 0.0 !
! R16 R(3,9) 1.0989 -DE/DX = 0.0 !
! R17 R(3,11) 1.3818 -DE/DX = 0.0 !
! R18 R(3,15) 1.1008 -DE/DX = 0.0 !
! R19 R(4,7) 1.1003 -DE/DX = 0.0 !
! R20 R(4,8) 1.0996 -DE/DX = 0.0 !
! R21 R(4,9) 2.5767 -DE/DX = 0.0 !
! R22 R(4,11) 2.7117 -DE/DX = 0.0 !
! R23 R(4,15) 2.367 -DE/DX = 0.0 !
! R24 R(11,12) 1.1018 -DE/DX = 0.0 !
! R25 R(11,13) 1.3977 -DE/DX = -0.0001 !
! R26 R(13,14) 1.1018 -DE/DX = 0.0 !
! A1 A(2,1,4) 109.9444 -DE/DX = 0.0 !
! A2 A(4,1,5) 120.0088 -DE/DX = 0.0 !
! A3 A(4,1,6) 120.0007 -DE/DX = 0.0 !
! A4 A(4,1,10) 134.527 -DE/DX = 0.0 !
! A5 A(4,1,13) 90.1541 -DE/DX = 0.0 !
! A6 A(4,1,16) 98.6448 -DE/DX = 0.0 !
! A7 A(5,1,6) 115.2574 -DE/DX = 0.0 !
! A8 A(5,1,10) 79.0194 -DE/DX = 0.0 !
! A9 A(5,1,13) 120.1547 -DE/DX = 0.0 !
! A10 A(5,1,16) 73.7059 -DE/DX = 0.0 !
! A11 A(6,1,10) 76.21 -DE/DX = 0.0 !
! A12 A(6,1,13) 81.233 -DE/DX = 0.0 !
! A13 A(6,1,16) 117.9249 -DE/DX = 0.0 !
! A14 A(10,1,13) 47.9673 -DE/DX = 0.0 !
! A15 A(10,1,16) 43.7556 -DE/DX = 0.0 !
! A16 A(13,1,16) 49.9732 -DE/DX = 0.0 !
! A17 A(5,2,6) 45.6128 -DE/DX = 0.0 !
! A18 A(5,2,10) 88.3417 -DE/DX = 0.0 !
! A19 A(5,2,13) 126.5967 -DE/DX = 0.0 !
! A20 A(5,2,16) 72.5946 -DE/DX = 0.0 !
! A21 A(6,2,10) 84.7455 -DE/DX = 0.0 !
! A22 A(6,2,13) 89.7497 -DE/DX = 0.0 !
! A23 A(6,2,16) 115.3387 -DE/DX = 0.0 !
! A24 A(10,2,13) 120.0188 -DE/DX = 0.0 !
! A25 A(10,2,16) 114.7268 -DE/DX = 0.0 !
! A26 A(13,2,16) 121.2652 -DE/DX = 0.0 !
! A27 A(7,3,8) 45.6099 -DE/DX = 0.0 !
! A28 A(7,3,9) 88.3319 -DE/DX = 0.0 !
! A29 A(7,3,11) 126.5936 -DE/DX = 0.0 !
! A30 A(7,3,15) 72.606 -DE/DX = 0.0 !
! A31 A(8,3,9) 84.7573 -DE/DX = 0.0 !
! A32 A(8,3,11) 89.7368 -DE/DX = 0.0 !
! A33 A(8,3,15) 115.3398 -DE/DX = 0.0 !
! A34 A(9,3,11) 120.0216 -DE/DX = 0.0 !
! A35 A(9,3,15) 114.726 -DE/DX = 0.0 !
! A36 A(11,3,15) 121.2641 -DE/DX = 0.0 !
! A37 A(1,4,3) 109.94 -DE/DX = 0.0 !
! A38 A(1,4,7) 120.0081 -DE/DX = 0.0 !
! A39 A(1,4,8) 119.9995 -DE/DX = 0.0 !
! A40 A(1,4,9) 134.5234 -DE/DX = 0.0 !
! A41 A(1,4,11) 90.1592 -DE/DX = 0.0 !
! A42 A(1,4,15) 98.6293 -DE/DX = 0.0 !
! A43 A(7,4,8) 115.2562 -DE/DX = 0.0 !
! A44 A(7,4,9) 79.0063 -DE/DX = 0.0 !
! A45 A(7,4,11) 120.1535 -DE/DX = 0.0 !
! A46 A(7,4,15) 73.7122 -DE/DX = 0.0 !
! A47 A(8,4,9) 76.2337 -DE/DX = 0.0 !
! A48 A(8,4,11) 81.2358 -DE/DX = 0.0 !
! A49 A(8,4,15) 117.9429 -DE/DX = 0.0 !
! A50 A(9,4,11) 47.9685 -DE/DX = 0.0 !
! A51 A(9,4,15) 43.7545 -DE/DX = 0.0 !
! A52 A(11,4,15) 49.9735 -DE/DX = 0.0 !
! A53 A(3,11,12) 119.666 -DE/DX = 0.0 !
! A54 A(3,11,13) 121.1801 -DE/DX = 0.0 !
! A55 A(4,11,12) 123.0122 -DE/DX = 0.0 !
! A56 A(4,11,13) 89.8435 -DE/DX = 0.0 !
! A57 A(12,11,13) 118.3851 -DE/DX = 0.0 !
! A58 A(1,13,11) 89.8432 -DE/DX = 0.0 !
! A59 A(1,13,14) 123.0193 -DE/DX = 0.0 !
! A60 A(2,13,11) 121.1811 -DE/DX = 0.0 !
! A61 A(2,13,14) 119.6644 -DE/DX = 0.0 !
! A62 A(11,13,14) 118.3861 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 0.0157 -DE/DX = 0.0 !
! D2 D(2,1,4,7) 102.2984 -DE/DX = 0.0 !
! D3 D(2,1,4,8) -103.2305 -DE/DX = 0.0 !
! D4 D(2,1,4,9) -2.72 -DE/DX = 0.0 !
! D5 D(2,1,4,11) -23.2705 -DE/DX = 0.0 !
! D6 D(2,1,4,15) 26.1814 -DE/DX = 0.0 !
! D7 D(5,1,4,3) -102.2755 -DE/DX = 0.0 !
! D8 D(5,1,4,7) 0.0072 -DE/DX = 0.0 !
! D9 D(5,1,4,8) 154.4783 -DE/DX = 0.0 !
! D10 D(5,1,4,9) -105.0112 -DE/DX = 0.0 !
! D11 D(5,1,4,11) -125.5617 -DE/DX = 0.0 !
! D12 D(5,1,4,15) -76.1098 -DE/DX = 0.0 !
! D13 D(6,1,4,3) 103.2451 -DE/DX = 0.0 !
! D14 D(6,1,4,7) -154.4721 -DE/DX = 0.0 !
! D15 D(6,1,4,8) -0.0011 -DE/DX = 0.0 !
! D16 D(6,1,4,9) 100.5095 -DE/DX = 0.0 !
! D17 D(6,1,4,11) 79.9589 -DE/DX = 0.0 !
! D18 D(6,1,4,15) 129.4108 -DE/DX = 0.0 !
! D19 D(10,1,4,3) 2.7684 -DE/DX = 0.0 !
! D20 D(10,1,4,7) 105.0512 -DE/DX = 0.0 !
! D21 D(10,1,4,8) -100.4778 -DE/DX = 0.0 !
! D22 D(10,1,4,9) 0.0327 -DE/DX = 0.0 !
! D23 D(10,1,4,11) -20.5178 -DE/DX = 0.0 !
! D24 D(10,1,4,15) 28.9341 -DE/DX = 0.0 !
! D25 D(13,1,4,3) 23.2915 -DE/DX = 0.0 !
! D26 D(13,1,4,7) 125.5743 -DE/DX = 0.0 !
! D27 D(13,1,4,8) -79.9547 -DE/DX = 0.0 !
! D28 D(13,1,4,9) 20.5559 -DE/DX = 0.0 !
! D29 D(13,1,4,11) 0.0054 -DE/DX = 0.0 !
! D30 D(13,1,4,15) 49.4572 -DE/DX = 0.0 !
! D31 D(16,1,4,3) -26.1571 -DE/DX = 0.0 !
! D32 D(16,1,4,7) 76.1257 -DE/DX = 0.0 !
! D33 D(16,1,4,8) -129.4033 -DE/DX = 0.0 !
! D34 D(16,1,4,9) -28.8927 -DE/DX = 0.0 !
! D35 D(16,1,4,11) -49.4433 -DE/DX = 0.0 !
! D36 D(16,1,4,15) 0.0086 -DE/DX = 0.0 !
! D37 D(4,1,13,11) -0.0104 -DE/DX = 0.0 !
! D38 D(4,1,13,14) 124.4065 -DE/DX = 0.0 !
! D39 D(5,1,13,11) 125.4382 -DE/DX = 0.0 !
! D40 D(5,1,13,14) -110.1449 -DE/DX = 0.0 !
! D41 D(6,1,13,11) -120.3755 -DE/DX = 0.0 !
! D42 D(6,1,13,14) 4.0414 -DE/DX = 0.0 !
! D43 D(10,1,13,11) 160.3258 -DE/DX = 0.0 !
! D44 D(10,1,13,14) -75.2572 -DE/DX = 0.0 !
! D45 D(16,1,13,11) 101.1778 -DE/DX = 0.0 !
! D46 D(16,1,13,14) -134.4053 -DE/DX = 0.0 !
! D47 D(5,2,13,11) -56.3181 -DE/DX = 0.0 !
! D48 D(5,2,13,14) 113.4794 -DE/DX = 0.0 !
! D49 D(6,2,13,11) -85.3292 -DE/DX = 0.0 !
! D50 D(6,2,13,14) 84.4682 -DE/DX = 0.0 !
! D51 D(10,2,13,11) -169.1123 -DE/DX = 0.0 !
! D52 D(10,2,13,14) 0.6851 -DE/DX = 0.0 !
! D53 D(16,2,13,11) 34.5407 -DE/DX = 0.0 !
! D54 D(16,2,13,14) -155.6618 -DE/DX = 0.0 !
! D55 D(7,3,11,12) -113.4563 -DE/DX = 0.0 !
! D56 D(7,3,11,13) 56.338 -DE/DX = 0.0 !
! D57 D(8,3,11,12) -84.4663 -DE/DX = 0.0 !
! D58 D(8,3,11,13) 85.328 -DE/DX = 0.0 !
! D59 D(9,3,11,12) -0.6773 -DE/DX = 0.0 !
! D60 D(9,3,11,13) 169.117 -DE/DX = 0.0 !
! D61 D(15,3,11,12) 155.6718 -DE/DX = 0.0 !
! D62 D(15,3,11,13) -34.5339 -DE/DX = 0.0 !
! D63 D(1,4,11,12) -124.4232 -DE/DX = 0.0 !
! D64 D(1,4,11,13) -0.0104 -DE/DX = 0.0 !
! D65 D(7,4,11,12) 110.1259 -DE/DX = 0.0 !
! D66 D(7,4,11,13) -125.4613 -DE/DX = 0.0 !
! D67 D(8,4,11,12) -4.0604 -DE/DX = 0.0 !
! D68 D(8,4,11,13) 120.3523 -DE/DX = 0.0 !
! D69 D(9,4,11,12) 75.2677 -DE/DX = 0.0 !
! D70 D(9,4,11,13) -160.3196 -DE/DX = 0.0 !
! D71 D(15,4,11,12) 134.4135 -DE/DX = 0.0 !
! D72 D(15,4,11,13) -101.1738 -DE/DX = 0.0 !
! D73 D(3,11,13,1) -41.7606 -DE/DX = 0.0 !
! D74 D(3,11,13,2) -0.0006 -DE/DX = 0.0 !
! D75 D(3,11,13,14) -169.9249 -DE/DX = 0.0 !
! D76 D(4,11,13,1) 0.0053 -DE/DX = 0.0 !
! D77 D(4,11,13,2) 41.7653 -DE/DX = 0.0 !
! D78 D(4,11,13,14) -128.159 -DE/DX = 0.0 !
! D79 D(12,11,13,1) 128.1608 -DE/DX = 0.0 !
! D80 D(12,11,13,2) 169.9208 -DE/DX = 0.0 !
! D81 D(12,11,13,14) -0.0035 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.456242 0.691561 0.252026
2 6 0 -0.383645 1.414259 -0.511977
3 6 0 -0.384022 -1.414474 -0.512211
4 6 0 1.456266 -0.691229 0.252272
5 1 0 2.000494 1.241718 -0.530051
6 1 0 1.302041 1.241500 1.191648
7 1 0 2.000439 -1.241666 -0.529490
8 1 0 1.301994 -1.240910 1.191945
9 1 0 -0.272240 -2.498256 -0.370681
10 1 0 -0.272200 2.498260 -0.370323
11 6 0 -1.255490 -0.699017 0.286364
12 1 0 -1.844635 -1.222879 1.056123
13 6 0 -1.255401 0.698731 0.286431
14 1 0 -1.844649 1.222508 1.056169
15 1 0 -0.087760 -1.046974 -1.506643
16 1 0 -0.087610 1.047033 -1.506592
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.119240 0.000000
3 C 2.899313 2.828733 0.000000
4 C 1.382790 2.898694 2.119948 0.000000
5 H 1.100239 2.390442 3.569536 2.155109 0.000000
6 H 1.099591 2.402856 3.577728 2.154449 1.857978
7 H 2.155060 3.569048 2.390777 1.100117 2.483384
8 H 2.154457 3.576961 2.403523 1.099516 3.101067
9 H 3.681079 3.916650 1.098685 2.577043 4.379283
10 H 2.576624 1.098883 3.916903 3.680769 2.601835
11 C 3.047684 2.421445 1.381687 2.711982 3.877423
12 H 3.899672 3.398224 2.151691 3.438717 4.834790
13 C 2.711872 1.381809 2.421315 3.047343 3.400343
14 H 3.438667 2.151833 3.398076 3.899318 4.159517
15 H 2.915368 2.671063 1.100782 2.367352 3.248484
16 H 2.366977 1.100795 2.671267 2.915255 2.313377
6 7 8 9 10
6 H 0.000000
7 H 3.100998 0.000000
8 H 2.482410 1.857731 0.000000
9 H 4.347989 2.601789 2.549693 0.000000
10 H 2.549006 4.379186 4.347432 4.996516 0.000000
11 C 3.335582 3.400171 2.766667 2.153080 3.408911
12 H 3.999137 4.159221 3.149610 2.476850 4.284178
13 C 2.766681 3.877031 3.335031 3.408684 2.153211
14 H 3.149662 4.834374 3.998527 4.283977 2.476898
15 H 3.801241 2.313723 3.041613 1.852204 3.727456
16 H 3.041290 3.248511 3.801024 3.727392 1.852361
11 12 13 14 15
11 C 0.000000
12 H 1.101840 0.000000
13 C 1.397748 2.152256 0.000000
14 H 2.152200 2.445387 1.101840 0.000000
15 H 2.167843 3.112125 2.761519 3.847755 0.000000
16 H 2.761761 3.848005 2.167944 3.112189 2.094007
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.457742 0.688428 -0.252036
2 6 0 0.380580 1.415099 0.511967
3 6 0 0.387067 -1.413627 0.512201
4 6 0 -1.454779 -0.694358 -0.252282
5 1 0 -2.003180 1.237408 0.530041
6 1 0 -1.304729 1.238699 -1.191658
7 1 0 -1.997762 -1.245970 0.529480
8 1 0 -1.299319 -1.243705 -1.191955
9 1 0 0.277626 -2.497647 0.370672
10 1 0 0.266794 2.498857 0.370313
11 6 0 1.256988 -0.696288 -0.286374
12 1 0 1.847263 -1.218877 -1.056133
13 6 0 1.253880 0.701456 -0.286441
14 1 0 1.841995 1.226504 -1.056179
15 1 0 0.090013 -1.046767 1.506633
16 1 0 0.085339 1.047235 1.506582
---------------------------------------------------------------------
Rotational constants (GHZ): 4.3766557 3.8571275 2.4533434
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.36468 -1.17089 -1.10555 -0.89138 -0.80932
Alpha occ. eigenvalues -- -0.68411 -0.61836 -0.58401 -0.53130 -0.51044
Alpha occ. eigenvalues -- -0.49733 -0.46888 -0.45569 -0.43860 -0.42473
Alpha occ. eigenvalues -- -0.32499 -0.32394
Alpha virt. eigenvalues -- 0.02315 0.03377 0.10685 0.15320 0.15510
Alpha virt. eigenvalues -- 0.16101 0.16359 0.16859 0.16980 0.18790
Alpha virt. eigenvalues -- 0.18950 0.19150 0.20522 0.20548 0.20739
Alpha virt. eigenvalues -- 0.21907 0.22258
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.212170 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.169137 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.169201 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.212247 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.895389 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892011
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.895400 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.892020 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.897574 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.897588 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 4.165008 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878509
13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16
1 C 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000
13 C 4.165112 0.000000 0.000000 0.000000
14 H 0.000000 0.878507 0.000000 0.000000
15 H 0.000000 0.000000 0.890063 0.000000
16 H 0.000000 0.000000 0.000000 0.890063
Mulliken atomic charges:
1
1 C -0.212170
2 C -0.169137
3 C -0.169201
4 C -0.212247
5 H 0.104611
6 H 0.107989
7 H 0.104600
8 H 0.107980
9 H 0.102426
10 H 0.102412
11 C -0.165008
12 H 0.121491
13 C -0.165112
14 H 0.121493
15 H 0.109937
16 H 0.109937
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000430
2 C 0.043211
3 C 0.043163
4 C 0.000333
11 C -0.043517
13 C -0.043620
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.5459 Y= -0.0008 Z= 0.1269 Tot= 0.5605
N-N= 1.421948997636D+02 E-N=-2.403572568566D+02 KE=-2.140084534797D+01
1\1\GINC-CX1-15-36-1\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\12-Mar-2013\0\\# o
pt=(ts,modredundant) freq ram1 scrf=check geom=connectivity\\Cyclobute
tham\\0,1\C,1.4562424421,0.6915606903,0.2520264358\C,-0.3836449398,1.4
142588299,-0.5119766872\C,-0.3840215367,-1.4144741731,-0.512211326\C,1
.4562663293,-0.6912288221,0.2522720521\H,2.000493587,1.2417176324,-0.5
300507639\H,1.3020408407,1.2414997904,1.1916478305\H,2.0004392861,-1.2
416664112,-0.5294897163\H,1.3019937298,-1.2409100938,1.1919454713\H,-0
.2722395506,-2.4982559884,-0.370681483\H,-0.2721996655,2.498260054,-0.
3703231797\C,-1.2554897881,-0.6990167226,0.2863643351\H,-1.8446347576,
-1.222878943,1.0561234187\C,-1.2554013756,0.6987307915,0.2864313542\H,
-1.8446488385,1.2225077194,1.0561694425\H,-0.0877603657,-1.0469743565,
-1.5066433612\H,-0.0876103968,1.0470330028,-1.5065918228\\Version=EM64
L-G09RevC.01\State=1-A\HF=0.1116552\RMSD=9.544e-09\RMSF=7.168e-05\Dipo
le=0.214777,0.0001306,-0.0499105\PG=C01 [X(C6H10)]\\@
ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:21:22 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------- Cyclobutetham ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4562424421,0.6915606903,0.2520264358 C,0,-0.3836449398,1.4142588299,-0.5119766872 C,0,-0.3840215367,-1.4144741731,-0.512211326 C,0,1.4562663293,-0.6912288221,0.2522720521 H,0,2.000493587,1.2417176324,-0.5300507639 H,0,1.3020408407,1.2414997904,1.1916478305 H,0,2.0004392861,-1.2416664112,-0.5294897163 H,0,1.3019937298,-1.2409100938,1.1919454713 H,0,-0.2722395506,-2.4982559884,-0.370681483 H,0,-0.2721996655,2.498260054,-0.3703231797 C,0,-1.2554897881,-0.6990167226,0.2863643351 H,0,-1.8446347576,-1.222878943,1.0561234187 C,0,-1.2554013756,0.6987307915,0.2864313542 H,0,-1.8446488385,1.2225077194,1.0561694425 H,0,-0.0877603657,-1.0469743565,-1.5066433612 H,0,-0.0876103968,1.0470330028,-1.5065918228 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 2.1192 calculate D2E/DX2 analytically !
! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically !
! R3 R(1,5) 1.1002 calculate D2E/DX2 analytically !
! R4 R(1,6) 1.0996 calculate D2E/DX2 analytically !
! R5 R(1,10) 2.5766 calculate D2E/DX2 analytically !
! R6 R(1,13) 2.7119 calculate D2E/DX2 analytically !
! R7 R(1,16) 2.367 calculate D2E/DX2 analytically !
! R8 R(2,5) 2.3904 calculate D2E/DX2 analytically !
! R9 R(2,6) 2.4029 calculate D2E/DX2 analytically !
! R10 R(2,10) 1.0989 calculate D2E/DX2 analytically !
! R11 R(2,13) 1.3818 calculate D2E/DX2 analytically !
! R12 R(2,16) 1.1008 calculate D2E/DX2 analytically !
! R13 R(3,4) 2.1199 calculate D2E/DX2 analytically !
! R14 R(3,7) 2.3908 calculate D2E/DX2 analytically !
! R15 R(3,8) 2.4035 calculate D2E/DX2 analytically !
! R16 R(3,9) 1.0987 calculate D2E/DX2 analytically !
! R17 R(3,11) 1.3817 calculate D2E/DX2 analytically !
! R18 R(3,15) 1.1008 calculate D2E/DX2 analytically !
! R19 R(4,7) 1.1001 calculate D2E/DX2 analytically !
! R20 R(4,8) 1.0995 calculate D2E/DX2 analytically !
! R21 R(4,9) 2.577 calculate D2E/DX2 analytically !
! R22 R(4,11) 2.712 calculate D2E/DX2 analytically !
! R23 R(4,15) 2.3674 calculate D2E/DX2 analytically !
! R24 R(11,12) 1.1018 calculate D2E/DX2 analytically !
! R25 R(11,13) 1.3977 calculate D2E/DX2 analytically !
! R26 R(13,14) 1.1018 calculate D2E/DX2 analytically !
! A1 A(2,1,4) 109.9437 calculate D2E/DX2 analytically !
! A2 A(4,1,5) 120.01 calculate D2E/DX2 analytically !
! A3 A(4,1,6) 119.9988 calculate D2E/DX2 analytically !
! A4 A(4,1,10) 134.5268 calculate D2E/DX2 analytically !
! A5 A(4,1,13) 90.1523 calculate D2E/DX2 analytically !
! A6 A(4,1,16) 98.6457 calculate D2E/DX2 analytically !
! A7 A(5,1,6) 115.2584 calculate D2E/DX2 analytically !
! A8 A(5,1,10) 79.0193 calculate D2E/DX2 analytically !
! A9 A(5,1,13) 120.1536 calculate D2E/DX2 analytically !
! A10 A(5,1,16) 73.7052 calculate D2E/DX2 analytically !
! A11 A(6,1,10) 76.2102 calculate D2E/DX2 analytically !
! A12 A(6,1,13) 81.2347 calculate D2E/DX2 analytically !
! A13 A(6,1,16) 117.9249 calculate D2E/DX2 analytically !
! A14 A(10,1,13) 47.9677 calculate D2E/DX2 analytically !
! A15 A(10,1,16) 43.7554 calculate D2E/DX2 analytically !
! A16 A(13,1,16) 49.9719 calculate D2E/DX2 analytically !
! A17 A(5,2,6) 45.6121 calculate D2E/DX2 analytically !
! A18 A(5,2,10) 88.3398 calculate D2E/DX2 analytically !
! A19 A(5,2,13) 126.5989 calculate D2E/DX2 analytically !
! A20 A(5,2,16) 72.5947 calculate D2E/DX2 analytically !
! A21 A(6,2,10) 84.7433 calculate D2E/DX2 analytically !
! A22 A(6,2,13) 89.7533 calculate D2E/DX2 analytically !
! A23 A(6,2,16) 115.3384 calculate D2E/DX2 analytically !
! A24 A(10,2,13) 120.0203 calculate D2E/DX2 analytically !
! A25 A(10,2,16) 114.7261 calculate D2E/DX2 analytically !
! A26 A(13,2,16) 121.264 calculate D2E/DX2 analytically !
! A27 A(7,3,8) 45.5955 calculate D2E/DX2 analytically !
! A28 A(7,3,9) 88.3244 calculate D2E/DX2 analytically !
! A29 A(7,3,11) 126.5704 calculate D2E/DX2 analytically !
! A30 A(7,3,15) 72.5973 calculate D2E/DX2 analytically !
! A31 A(8,3,9) 84.7517 calculate D2E/DX2 analytically !
! A32 A(8,3,11) 89.728 calculate D2E/DX2 analytically !
! A33 A(8,3,15) 115.3167 calculate D2E/DX2 analytically !
! A34 A(9,3,11) 120.0337 calculate D2E/DX2 analytically !
! A35 A(9,3,15) 114.7282 calculate D2E/DX2 analytically !
! A36 A(11,3,15) 121.2658 calculate D2E/DX2 analytically !
! A37 A(1,4,3) 109.9429 calculate D2E/DX2 analytically !
! A38 A(1,4,7) 120.015 calculate D2E/DX2 analytically !
! A39 A(1,4,8) 120.0053 calculate D2E/DX2 analytically !
! A40 A(1,4,9) 134.5191 calculate D2E/DX2 analytically !
! A41 A(1,4,11) 90.1637 calculate D2E/DX2 analytically !
! A42 A(1,4,15) 98.6344 calculate D2E/DX2 analytically !
! A43 A(7,4,8) 115.2506 calculate D2E/DX2 analytically !
! A44 A(7,4,9) 78.998 calculate D2E/DX2 analytically !
! A45 A(7,4,11) 120.1394 calculate D2E/DX2 analytically !
! A46 A(7,4,15) 73.707 calculate D2E/DX2 analytically !
! A47 A(8,4,9) 76.2272 calculate D2E/DX2 analytically !
! A48 A(8,4,11) 81.2295 calculate D2E/DX2 analytically !
! A49 A(8,4,15) 117.9265 calculate D2E/DX2 analytically !
! A50 A(9,4,11) 47.9598 calculate D2E/DX2 analytically !
! A51 A(9,4,15) 43.7439 calculate D2E/DX2 analytically !
! A52 A(11,4,15) 49.9651 calculate D2E/DX2 analytically !
! A53 A(3,11,12) 119.6586 calculate D2E/DX2 analytically !
! A54 A(3,11,13) 121.1849 calculate D2E/DX2 analytically !
! A55 A(4,11,12) 123.0106 calculate D2E/DX2 analytically !
! A56 A(4,11,13) 89.8319 calculate D2E/DX2 analytically !
! A57 A(12,11,13) 118.3882 calculate D2E/DX2 analytically !
! A58 A(1,13,11) 89.8521 calculate D2E/DX2 analytically !
! A59 A(1,13,14) 123.0151 calculate D2E/DX2 analytically !
! A60 A(2,13,11) 121.1869 calculate D2E/DX2 analytically !
! A61 A(2,13,14) 119.6617 calculate D2E/DX2 analytically !
! A62 A(11,13,14) 118.3831 calculate D2E/DX2 analytically !
! D1 D(2,1,4,3) 0.0149 calculate D2E/DX2 analytically !
! D2 D(2,1,4,7) 102.2903 calculate D2E/DX2 analytically !
! D3 D(2,1,4,8) -103.2221 calculate D2E/DX2 analytically !
! D4 D(2,1,4,9) -2.7189 calculate D2E/DX2 analytically !
! D5 D(2,1,4,11) -23.2674 calculate D2E/DX2 analytically !
! D6 D(2,1,4,15) 26.1762 calculate D2E/DX2 analytically !
! D7 D(5,1,4,3) -102.2761 calculate D2E/DX2 analytically !
! D8 D(5,1,4,7) -0.0007 calculate D2E/DX2 analytically !
! D9 D(5,1,4,8) 154.4869 calculate D2E/DX2 analytically !
! D10 D(5,1,4,9) -105.0098 calculate D2E/DX2 analytically !
! D11 D(5,1,4,11) -125.5583 calculate D2E/DX2 analytically !
! D12 D(5,1,4,15) -76.1147 calculate D2E/DX2 analytically !
! D13 D(6,1,4,3) 103.2438 calculate D2E/DX2 analytically !
! D14 D(6,1,4,7) -154.4809 calculate D2E/DX2 analytically !
! D15 D(6,1,4,8) 0.0067 calculate D2E/DX2 analytically !
! D16 D(6,1,4,9) 100.51 calculate D2E/DX2 analytically !
! D17 D(6,1,4,11) 79.9615 calculate D2E/DX2 analytically !
! D18 D(6,1,4,15) 129.4051 calculate D2E/DX2 analytically !
! D19 D(10,1,4,3) 2.769 calculate D2E/DX2 analytically !
! D20 D(10,1,4,7) 105.0444 calculate D2E/DX2 analytically !
! D21 D(10,1,4,8) -100.468 calculate D2E/DX2 analytically !
! D22 D(10,1,4,9) 0.0352 calculate D2E/DX2 analytically !
! D23 D(10,1,4,11) -20.5133 calculate D2E/DX2 analytically !
! D24 D(10,1,4,15) 28.9303 calculate D2E/DX2 analytically !
! D25 D(13,1,4,3) 23.289 calculate D2E/DX2 analytically !
! D26 D(13,1,4,7) 125.5643 calculate D2E/DX2 analytically !
! D27 D(13,1,4,8) -79.9481 calculate D2E/DX2 analytically !
! D28 D(13,1,4,9) 20.5552 calculate D2E/DX2 analytically !
! D29 D(13,1,4,11) 0.0067 calculate D2E/DX2 analytically !
! D30 D(13,1,4,15) 49.4503 calculate D2E/DX2 analytically !
! D31 D(16,1,4,3) -26.1579 calculate D2E/DX2 analytically !
! D32 D(16,1,4,7) 76.1175 calculate D2E/DX2 analytically !
! D33 D(16,1,4,8) -129.3949 calculate D2E/DX2 analytically !
! D34 D(16,1,4,9) -28.8916 calculate D2E/DX2 analytically !
! D35 D(16,1,4,11) -49.4402 calculate D2E/DX2 analytically !
! D36 D(16,1,4,15) 0.0034 calculate D2E/DX2 analytically !
! D37 D(4,1,13,11) -0.013 calculate D2E/DX2 analytically !
! D38 D(4,1,13,14) 124.4053 calculate D2E/DX2 analytically !
! D39 D(5,1,13,11) 125.4354 calculate D2E/DX2 analytically !
! D40 D(5,1,13,14) -110.1463 calculate D2E/DX2 analytically !
! D41 D(6,1,13,11) -120.3763 calculate D2E/DX2 analytically !
! D42 D(6,1,13,14) 4.0419 calculate D2E/DX2 analytically !
! D43 D(10,1,13,11) 160.3263 calculate D2E/DX2 analytically !
! D44 D(10,1,13,14) -75.2554 calculate D2E/DX2 analytically !
! D45 D(16,1,13,11) 101.1781 calculate D2E/DX2 analytically !
! D46 D(16,1,13,14) -134.4037 calculate D2E/DX2 analytically !
! D47 D(5,2,13,11) -56.3217 calculate D2E/DX2 analytically !
! D48 D(5,2,13,14) 113.4766 calculate D2E/DX2 analytically !
! D49 D(6,2,13,11) -85.334 calculate D2E/DX2 analytically !
! D50 D(6,2,13,14) 84.4643 calculate D2E/DX2 analytically !
! D51 D(10,2,13,11) -169.1166 calculate D2E/DX2 analytically !
! D52 D(10,2,13,14) 0.6818 calculate D2E/DX2 analytically !
! D53 D(16,2,13,11) 34.5377 calculate D2E/DX2 analytically !
! D54 D(16,2,13,14) -155.664 calculate D2E/DX2 analytically !
! D55 D(7,3,11,12) -113.4622 calculate D2E/DX2 analytically !
! D56 D(7,3,11,13) 56.3364 calculate D2E/DX2 analytically !
! D57 D(8,3,11,12) -84.4808 calculate D2E/DX2 analytically !
! D58 D(8,3,11,13) 85.3178 calculate D2E/DX2 analytically !
! D59 D(9,3,11,12) -0.7042 calculate D2E/DX2 analytically !
! D60 D(9,3,11,13) 169.0945 calculate D2E/DX2 analytically !
! D61 D(15,3,11,12) 155.691 calculate D2E/DX2 analytically !
! D62 D(15,3,11,13) -34.5103 calculate D2E/DX2 analytically !
! D63 D(1,4,11,12) -124.4198 calculate D2E/DX2 analytically !
! D64 D(1,4,11,13) -0.013 calculate D2E/DX2 analytically !
! D65 D(7,4,11,12) 110.1235 calculate D2E/DX2 analytically !
! D66 D(7,4,11,13) -125.4697 calculate D2E/DX2 analytically !
! D67 D(8,4,11,12) -4.0515 calculate D2E/DX2 analytically !
! D68 D(8,4,11,13) 120.3554 calculate D2E/DX2 analytically !
! D69 D(9,4,11,12) 75.2733 calculate D2E/DX2 analytically !
! D70 D(9,4,11,13) -160.3198 calculate D2E/DX2 analytically !
! D71 D(15,4,11,12) 134.4126 calculate D2E/DX2 analytically !
! D72 D(15,4,11,13) -101.1806 calculate D2E/DX2 analytically !
! D73 D(3,11,13,1) -41.7712 calculate D2E/DX2 analytically !
! D74 D(3,11,13,2) -0.01 calculate D2E/DX2 analytically !
! D75 D(3,11,13,14) -169.9352 calculate D2E/DX2 analytically !
! D76 D(4,11,13,1) 0.0066 calculate D2E/DX2 analytically !
! D77 D(4,11,13,2) 41.7678 calculate D2E/DX2 analytically !
! D78 D(4,11,13,14) -128.1574 calculate D2E/DX2 analytically !
! D79 D(12,11,13,1) 128.1536 calculate D2E/DX2 analytically !
! D80 D(12,11,13,2) 169.9147 calculate D2E/DX2 analytically !
! D81 D(12,11,13,14) -0.0105 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
Search for a saddle point of order 1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.456242 0.691561 0.252026
2 6 0 -0.383645 1.414259 -0.511977
3 6 0 -0.384022 -1.414474 -0.512211
4 6 0 1.456266 -0.691229 0.252272
5 1 0 2.000494 1.241718 -0.530051
6 1 0 1.302041 1.241500 1.191648
7 1 0 2.000439 -1.241666 -0.529490
8 1 0 1.301994 -1.240910 1.191945
9 1 0 -0.272240 -2.498256 -0.370681
10 1 0 -0.272200 2.498260 -0.370323
11 6 0 -1.255490 -0.699017 0.286364
12 1 0 -1.844635 -1.222879 1.056123
13 6 0 -1.255401 0.698731 0.286431
14 1 0 -1.844649 1.222508 1.056169
15 1 0 -0.087760 -1.046974 -1.506643
16 1 0 -0.087610 1.047033 -1.506592
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.119240 0.000000
3 C 2.899313 2.828733 0.000000
4 C 1.382790 2.898694 2.119948 0.000000
5 H 1.100239 2.390442 3.569536 2.155109 0.000000
6 H 1.099591 2.402856 3.577728 2.154449 1.857978
7 H 2.155060 3.569048 2.390777 1.100117 2.483384
8 H 2.154457 3.576961 2.403523 1.099516 3.101067
9 H 3.681079 3.916650 1.098685 2.577043 4.379283
10 H 2.576624 1.098883 3.916903 3.680769 2.601835
11 C 3.047684 2.421445 1.381687 2.711982 3.877423
12 H 3.899672 3.398224 2.151691 3.438717 4.834790
13 C 2.711872 1.381809 2.421315 3.047343 3.400343
14 H 3.438667 2.151833 3.398076 3.899318 4.159517
15 H 2.915368 2.671063 1.100782 2.367352 3.248484
16 H 2.366977 1.100795 2.671267 2.915255 2.313377
6 7 8 9 10
6 H 0.000000
7 H 3.100998 0.000000
8 H 2.482410 1.857731 0.000000
9 H 4.347989 2.601789 2.549693 0.000000
10 H 2.549006 4.379186 4.347432 4.996516 0.000000
11 C 3.335582 3.400171 2.766667 2.153080 3.408911
12 H 3.999137 4.159221 3.149610 2.476850 4.284178
13 C 2.766681 3.877031 3.335031 3.408684 2.153211
14 H 3.149662 4.834374 3.998527 4.283977 2.476898
15 H 3.801241 2.313723 3.041613 1.852204 3.727456
16 H 3.041290 3.248511 3.801024 3.727392 1.852361
11 12 13 14 15
11 C 0.000000
12 H 1.101840 0.000000
13 C 1.397748 2.152256 0.000000
14 H 2.152200 2.445387 1.101840 0.000000
15 H 2.167843 3.112125 2.761519 3.847755 0.000000
16 H 2.761761 3.848005 2.167944 3.112189 2.094007
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.457742 0.688428 -0.252036
2 6 0 0.380580 1.415099 0.511967
3 6 0 0.387067 -1.413627 0.512201
4 6 0 -1.454779 -0.694358 -0.252282
5 1 0 -2.003180 1.237408 0.530041
6 1 0 -1.304729 1.238699 -1.191658
7 1 0 -1.997762 -1.245970 0.529480
8 1 0 -1.299319 -1.243705 -1.191955
9 1 0 0.277626 -2.497647 0.370672
10 1 0 0.266794 2.498857 0.370313
11 6 0 1.256988 -0.696288 -0.286374
12 1 0 1.847263 -1.218877 -1.056133
13 6 0 1.253880 0.701456 -0.286441
14 1 0 1.841995 1.226504 -1.056179
15 1 0 0.090013 -1.046767 1.506633
16 1 0 0.085339 1.047235 1.506582
---------------------------------------------------------------------
Rotational constants (GHZ): 4.3766557 3.8571275 2.4533434
Standard basis: VSTO-6G (5D, 7F)
There are 34 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
34 basis functions, 204 primitive gaussians, 34 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 142.1948997636 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 34 RedAO= F NBF= 34
NBsUse= 34 1.00D-04 NBFU= 34
Initial guess read from the checkpoint file: chk.chk
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=883444.
SCF Done: E(RAM1) = 0.111655187625 A.U. after 2 cycles
Convg = 0.1242D-08 -V/T = 1.0052
Range of M.O.s used for correlation: 1 34
NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0
NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17
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 doing MaxLOS=1.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=1.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=1111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Electric field/nuclear overlap derivatives assumed to be zero.
Keep J ints in memory in canonical form, NReq=803419.
There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5.
LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00
AX will form 51 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01
LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02
LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.22D-03
LinEq1: Iter= 4 NonCon= 51 RMS=1.45D-04 Max=1.64D-03
LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.12D-05
LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.06D-05
LinEq1: Iter= 7 NonCon= 51 RMS=2.37D-07 Max=2.00D-06
LinEq1: Iter= 8 NonCon= 15 RMS=4.74D-08 Max=4.35D-07
LinEq1: Iter= 9 NonCon= 0 RMS=7.98D-09 Max=6.64D-08
Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations.
Isotropic polarizability for W= 0.000000 60.71 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.36468 -1.17089 -1.10555 -0.89138 -0.80932
Alpha occ. eigenvalues -- -0.68411 -0.61836 -0.58401 -0.53130 -0.51044
Alpha occ. eigenvalues -- -0.49733 -0.46888 -0.45569 -0.43860 -0.42473
Alpha occ. eigenvalues -- -0.32499 -0.32394
Alpha virt. eigenvalues -- 0.02315 0.03377 0.10685 0.15320 0.15510
Alpha virt. eigenvalues -- 0.16101 0.16359 0.16859 0.16980 0.18790
Alpha virt. eigenvalues -- 0.18950 0.19150 0.20522 0.20548 0.20739
Alpha virt. eigenvalues -- 0.21907 0.22258
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.212169 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.169137 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.169201 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.212247 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.895389 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892011
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.895400 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.892020 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.897574 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.897588 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 4.165008 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878509
13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16
1 C 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000
13 C 4.165112 0.000000 0.000000 0.000000
14 H 0.000000 0.878507 0.000000 0.000000
15 H 0.000000 0.000000 0.890063 0.000000
16 H 0.000000 0.000000 0.000000 0.890063
Mulliken atomic charges:
1
1 C -0.212169
2 C -0.169137
3 C -0.169201
4 C -0.212247
5 H 0.104611
6 H 0.107989
7 H 0.104600
8 H 0.107980
9 H 0.102426
10 H 0.102412
11 C -0.165008
12 H 0.121491
13 C -0.165112
14 H 0.121493
15 H 0.109937
16 H 0.109937
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000430
2 C 0.043211
3 C 0.043163
4 C 0.000333
11 C -0.043517
13 C -0.043620
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.129077
2 C -0.033070
3 C -0.033317
4 C -0.129023
5 H 0.064637
6 H 0.052475
7 H 0.064624
8 H 0.052456
9 H 0.067501
10 H 0.067486
11 C -0.168800
12 H 0.101576
13 C -0.169033
14 H 0.101593
15 H 0.044987
16 H 0.044947
Sum of APT charges= -0.00004
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.011966
2 C 0.079362
3 C 0.079172
4 C -0.011943
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 C -0.067224
12 H 0.000000
13 C -0.067440
14 H 0.000000
15 H 0.000000
16 H 0.000000
Sum of APT charges= -0.00004
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.5459 Y= -0.0008 Z= 0.1269 Tot= 0.5605
N-N= 1.421948997636D+02 E-N=-2.403572568562D+02 KE=-2.140084534841D+01
Exact polarizability: 66.748 -0.021 74.366 -8.419 -0.022 41.003
Approx polarizability: 55.327 -0.018 63.277 -7.330 -0.019 28.349
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -955.0032 -7.6989 -5.8876 -0.0049 -0.0031 0.0205
Low frequencies --- 4.1403 146.5954 246.8236
****** 1 imaginary frequencies (negative Signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- -955.0032 146.5948 246.8235
Red. masses -- 6.2247 1.9522 4.8510
Frc consts -- 3.3449 0.0247 0.1741
IR Inten -- 5.5893 0.2687 0.3405
Atom AN X Y Z X Y Z X Y Z
1 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03
2 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09
3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09
4 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03
5 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03
6 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02
7 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03
8 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02
9 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06
10 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06
11 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05
12 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09
13 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05
14 1 -0.11 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09
15 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02
16 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02
4 5 6
A A A
Frequencies -- 272.2632 389.5900 421.9483
Red. masses -- 2.8240 2.8253 2.0656
Frc consts -- 0.1233 0.2527 0.2167
IR Inten -- 0.4660 0.0437 2.5027
Atom AN X Y Z X Y Z X Y Z
1 6 0.13 0.00 -0.07 0.09 0.00 0.02 0.13 -0.02 0.02
2 6 0.03 -0.03 0.16 0.01 0.24 -0.05 0.04 0.00 0.05
3 6 0.03 0.03 0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05
4 6 0.13 0.00 -0.07 0.09 0.00 0.02 -0.13 -0.02 -0.02
5 1 0.03 0.01 -0.14 0.07 -0.01 0.01 0.17 0.04 0.02
6 1 0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 0.02
7 1 0.03 -0.01 -0.14 0.07 0.01 0.01 -0.17 0.04 -0.02
8 1 0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02
9 1 0.05 0.01 0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07
10 1 0.05 -0.01 0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07
11 6 -0.17 0.00 -0.09 -0.10 0.00 0.06 0.11 0.03 0.12
12 1 -0.38 -0.02 -0.23 -0.11 0.12 -0.04 0.39 0.00 0.35
13 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12
14 1 -0.38 0.02 -0.23 -0.11 -0.12 -0.04 -0.39 -0.01 -0.35
15 1 0.12 0.12 0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12
16 1 0.12 -0.12 0.14 -0.02 0.47 0.02 0.28 -0.02 0.12
7 8 9
A A A
Frequencies -- 506.1951 629.5212 684.5761
Red. masses -- 3.5471 2.0822 1.0990
Frc consts -- 0.5355 0.4862 0.3035
IR Inten -- 0.8495 0.5479 1.2812
Atom AN X Y Z X Y Z X Y Z
1 6 0.26 -0.03 0.11 0.01 0.00 0.01 -0.02 0.00 0.05
2 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01
3 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01
4 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05
5 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29
6 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06
7 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29
8 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06
9 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05
10 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05
11 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02
12 1 -0.25 0.06 -0.26 -0.24 0.03 0.06 0.03 0.00 0.00
13 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02
14 1 0.25 0.07 0.26 0.24 0.03 -0.06 0.03 0.00 0.00
15 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01
16 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 -0.01 0.03 -0.01
10 11 12
A A A
Frequencies -- 729.1607 816.6509 875.6836
Red. masses -- 1.1432 1.2528 1.0230
Frc consts -- 0.3581 0.4923 0.4622
IR Inten -- 20.3420 0.3670 0.3573
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02
2 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00
3 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00
4 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02
5 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13
6 1 -0.01 0.01 0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26
7 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13
8 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26
9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02
10 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02
11 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00
12 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03
13 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.03 -0.01 0.00 0.00
14 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03
15 1 -0.25 0.14 -0.15 0.35 -0.12 0.18 0.04 0.01 0.01
16 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01
13 14 15
A A A
Frequencies -- 916.5230 923.3174 938.1251
Red. masses -- 1.2083 1.1587 1.0715
Frc consts -- 0.5980 0.5820 0.5556
IR Inten -- 1.3761 30.0290 0.9359
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 -0.04 0.03 0.01 0.01 0.01 -0.02 0.00 0.05
2 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01
3 6 -0.02 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01
4 6 0.05 0.04 0.03 0.01 -0.01 0.01 0.02 0.00 -0.05
5 1 0.29 0.05 0.13 -0.06 0.02 -0.04 -0.42 -0.03 -0.22
6 1 0.27 0.00 0.09 -0.07 -0.04 -0.03 0.49 0.04 0.14
7 1 0.29 -0.05 0.14 -0.06 -0.02 -0.04 0.42 -0.02 0.22
8 1 0.27 0.00 0.09 -0.07 0.04 -0.03 -0.49 0.03 -0.14
9 1 -0.34 0.05 -0.02 0.35 -0.05 0.13 0.01 -0.01 0.03
10 1 -0.34 -0.05 -0.02 0.35 0.05 0.13 -0.01 -0.01 -0.03
11 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01
12 1 -0.05 0.02 -0.04 -0.38 0.05 -0.32 -0.01 -0.02 0.03
13 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01
14 1 -0.05 -0.02 -0.04 -0.38 -0.05 -0.32 0.01 -0.02 -0.03
15 1 -0.32 0.20 -0.19 -0.27 0.02 -0.10 0.06 0.00 0.03
16 1 -0.32 -0.20 -0.19 -0.27 -0.02 -0.10 -0.06 0.00 -0.02
16 17 18
A A A
Frequencies -- 984.4167 992.3371 1046.5374
Red. masses -- 1.4597 1.2843 1.0831
Frc consts -- 0.8334 0.7451 0.6989
IR Inten -- 4.6173 2.4475 1.3503
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03
2 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01
3 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01
4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03
5 1 0.02 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.18
6 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.10
7 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.18
8 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.10
9 1 0.16 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.05 0.16
10 1 -0.16 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16
11 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00
12 1 -0.48 0.04 -0.42 -0.02 0.13 -0.12 0.05 0.02 0.02
13 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00
14 1 0.48 0.05 0.42 -0.02 -0.13 -0.12 -0.05 0.02 -0.02
15 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15
16 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15
19 20 21
A A A
Frequencies -- 1088.3487 1100.3781 1101.0609
Red. masses -- 1.5753 1.2243 1.3384
Frc consts -- 1.0994 0.8734 0.9560
IR Inten -- 0.1051 31.0996 4.4236
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 -0.01 -0.01 -0.02 0.00 -0.01 0.09 0.02 0.03
2 6 -0.04 0.09 -0.05 -0.04 0.00 -0.03 0.07 0.06 0.04
3 6 0.04 0.09 0.05 -0.08 0.04 -0.05 -0.03 0.05 -0.01
4 6 0.04 -0.01 0.01 -0.07 0.01 -0.03 -0.06 0.01 -0.01
5 1 0.12 0.04 0.06 0.20 0.05 0.10 -0.37 -0.13 -0.18
6 1 0.19 0.01 0.04 0.23 0.09 0.08 -0.41 -0.08 -0.11
7 1 -0.12 0.04 -0.06 0.38 -0.12 0.19 0.14 -0.06 0.07
8 1 -0.20 0.01 -0.04 0.43 -0.11 0.13 0.15 0.00 0.03
9 1 0.21 0.11 -0.36 0.38 -0.04 0.11 0.26 0.02 -0.06
10 1 -0.21 0.11 0.36 0.12 0.04 0.12 -0.45 -0.02 -0.03
11 6 0.02 -0.06 -0.08 0.01 0.00 0.02 0.02 -0.04 -0.02
12 1 0.01 -0.21 0.02 -0.01 0.00 0.01 0.00 -0.15 0.04
13 6 -0.01 -0.06 0.08 -0.01 -0.02 0.03 -0.02 -0.03 0.01
14 1 -0.01 -0.21 -0.02 -0.01 -0.09 -0.02 0.00 -0.11 -0.03
15 1 -0.37 -0.22 0.02 0.40 -0.11 0.15 0.10 -0.15 0.10
16 1 0.37 -0.22 -0.02 0.24 -0.01 0.05 -0.35 -0.19 -0.18
22 23 24
A A A
Frequencies -- 1170.4417 1208.2237 1268.0222
Red. masses -- 1.4785 1.1968 1.1693
Frc consts -- 1.1934 1.0293 1.1077
IR Inten -- 0.0790 0.2393 0.4082
Atom AN X Y Z X Y Z X Y Z
1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00
2 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06
3 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06
4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00
5 1 0.12 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02
6 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00
7 1 -0.13 0.46 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02
8 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00
9 1 0.02 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05
10 1 -0.02 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05
11 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02
12 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22
13 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02
14 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.27 0.56 0.22
15 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10
16 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10
25 26 27
A A A
Frequencies -- 1353.7980 1370.9067 1393.0649
Red. masses -- 1.1953 1.2502 1.1026
Frc consts -- 1.2908 1.3843 1.2607
IR Inten -- 0.0223 0.4112 0.7347
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00
2 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03
3 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03
4 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00
5 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12
6 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.16 0.10
7 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12
8 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.10
9 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.22 0.03 -0.40
10 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.02 0.40
11 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03
12 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03
13 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03
14 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.13 0.03
15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10
16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10
28 29 30
A A A
Frequencies -- 1395.5856 1484.1055 1540.6365
Red. masses -- 1.1156 1.8374 3.7983
Frc consts -- 1.2802 2.3844 5.3118
IR Inten -- 0.2937 0.9845 3.6701
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02
2 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01
3 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01
4 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02
5 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.09 -0.11 0.33
6 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18
7 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33
8 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18
9 1 0.10 0.01 -0.17 0.21 -0.03 -0.43 -0.21 0.00 0.09
10 1 -0.10 0.01 0.17 0.21 0.03 -0.43 -0.21 0.00 0.09
11 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01
12 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.11 -0.05 0.05
13 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01
14 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.11 0.05 0.05
15 1 0.08 0.18 -0.04 0.03 0.42 -0.07 -0.19 0.03 -0.08
16 1 -0.08 0.18 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08
31 32 33
A A A
Frequencies -- 1690.0014 1720.2421 3144.9650
Red. masses -- 6.6544 8.8643 1.0977
Frc consts -- 11.1979 15.4551 6.3966
IR Inten -- 3.8904 0.0610 0.0075
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06
2 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.02
3 6 -0.19 -0.19 0.20 -0.10 -0.15 0.12 0.00 -0.01 -0.01
4 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06
5 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.35
6 1 -0.01 -0.01 -0.01 -0.03 0.03 0.19 -0.06 -0.24 0.38
7 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.24 0.26 -0.34
8 1 0.01 -0.01 0.01 -0.03 -0.03 0.19 0.06 -0.23 -0.37
9 1 0.04 -0.16 -0.16 -0.08 -0.11 0.03 0.01 0.08 0.01
10 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.10 -0.01
11 6 0.23 0.20 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00
12 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 0.05 -0.04 -0.06
13 6 -0.23 0.21 0.22 0.13 -0.42 -0.12 0.00 0.00 -0.01
14 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.05 0.07
15 1 -0.07 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17
16 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.06 0.07 -0.19
34 35 36
A A A
Frequencies -- 3149.1471 3150.7000 3174.5116
Red. masses -- 1.0936 1.0914 1.1074
Frc consts -- 6.3900 6.3831 6.5752
IR Inten -- 3.0351 0.8682 7.7716
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06
2 6 0.01 0.04 -0.05 0.01 0.03 -0.03 0.00 -0.01 0.01
3 6 0.01 -0.03 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00
4 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.01 0.06
5 1 0.01 -0.01 -0.02 -0.09 0.09 0.12 0.28 -0.30 -0.39
6 1 0.00 0.00 0.00 -0.02 -0.08 0.13 0.05 0.21 -0.32
7 1 0.04 0.04 -0.05 0.08 0.09 -0.11 0.28 0.30 -0.40
8 1 0.01 -0.03 -0.04 0.02 -0.08 -0.12 0.05 -0.21 -0.32
9 1 0.04 0.27 0.02 -0.04 -0.29 -0.02 0.00 -0.01 0.00
10 1 0.04 -0.33 0.02 0.03 -0.24 0.02 -0.01 0.09 -0.01
11 6 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.01
12 1 0.12 -0.11 -0.16 -0.20 0.18 0.26 -0.10 0.09 0.13
13 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00
14 1 0.15 0.14 -0.20 0.17 0.15 -0.22 0.03 0.03 -0.04
15 1 -0.15 0.17 0.48 0.15 -0.17 -0.50 -0.01 0.01 0.04
16 1 -0.17 -0.19 0.56 -0.12 -0.14 0.40 0.02 0.02 -0.06
37 38 39
A A A
Frequencies -- 3174.6249 3183.4480 3187.7936
Red. masses -- 1.0859 1.0858 1.0508
Frc consts -- 6.4480 6.4834 6.2913
IR Inten -- 11.8367 42.2179 18.4898
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 -0.04 0.02
2 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00
3 6 0.01 -0.02 -0.02 -0.01 0.01 0.02 0.00 0.00 0.00
4 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.04 0.02
5 1 -0.05 0.06 0.07 0.04 -0.04 -0.06 -0.20 0.19 0.30
6 1 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.09 0.29 -0.51
7 1 -0.06 -0.06 0.08 0.04 0.04 -0.06 -0.18 -0.17 0.27
8 1 -0.01 0.06 0.09 -0.01 0.02 0.03 0.08 -0.27 -0.48
9 1 0.03 0.21 0.02 -0.01 -0.08 0.00 0.01 0.07 0.01
10 1 -0.03 0.20 -0.02 -0.01 0.09 0.00 0.01 -0.08 0.01
11 6 0.02 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00
12 1 -0.31 0.27 0.40 0.35 -0.31 -0.45 0.04 -0.03 -0.05
13 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00
14 1 0.33 0.29 -0.43 0.35 0.31 -0.45 0.04 0.03 -0.05
15 1 -0.08 0.08 0.26 0.07 -0.08 -0.22 0.02 -0.02 -0.06
16 1 0.08 0.08 -0.25 0.07 0.07 -0.22 0.02 0.03 -0.06
40 41 42
A A A
Frequencies -- 3196.3784 3198.3397 3199.2796
Red. masses -- 1.0521 1.0538 1.0518
Frc consts -- 6.3333 6.3513 6.3429
IR Inten -- 2.9110 9.6483 34.9977
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.00
2 6 0.01 -0.04 -0.02 0.01 -0.04 -0.02 0.00 -0.01 -0.01
3 6 -0.01 -0.02 0.01 0.01 0.03 -0.01 -0.02 -0.04 0.02
4 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00
5 1 0.12 -0.12 -0.18 -0.14 0.14 0.20 -0.14 0.13 0.20
6 1 -0.04 -0.14 0.25 0.04 0.14 -0.25 0.05 0.15 -0.26
7 1 -0.15 -0.15 0.22 0.07 0.07 -0.11 0.18 0.17 -0.26
8 1 0.05 -0.17 -0.30 -0.03 0.09 0.16 -0.06 0.18 0.32
9 1 0.04 0.35 0.05 -0.05 -0.46 -0.06 0.06 0.63 0.09
10 1 -0.06 0.58 -0.08 -0.07 0.61 -0.09 -0.01 0.10 -0.01
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 0.02 -0.02 -0.02 0.03 -0.02 -0.04 0.01 -0.01 -0.01
13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.03 -0.03 0.04
15 1 0.06 -0.08 -0.19 -0.06 0.09 0.20 0.09 -0.14 -0.32
16 1 -0.09 -0.13 0.31 -0.09 -0.13 0.30 -0.02 -0.03 0.08
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
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 1 and mass 1.00783
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 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 6 and mass 12.00000
Atom 12 has atomic number 1 and mass 1.00783
Atom 13 has atomic number 6 and mass 12.00000
Atom 14 has atomic number 1 and mass 1.00783
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 -- 412.35622 467.89774 735.62519
X 0.99964 -0.00087 -0.02700
Y 0.00087 1.00000 -0.00001
Z 0.02700 -0.00001 0.99964
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.21005 0.18511 0.11774
Rotational constants (GHZ): 4.37666 3.85713 2.45334
1 imaginary frequencies ignored.
Zero-point vibrational energy 371824.9 (Joules/Mol)
88.86828 (Kcal/Mol)
Warning -- explicit consideration of 6 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 210.92 355.12 391.73 560.53 607.09
(Kelvin) 728.30 905.74 984.95 1049.10 1174.98
1259.91 1318.67 1328.45 1349.75 1416.35
1427.75 1505.73 1565.89 1583.20 1584.18
1684.00 1738.36 1824.40 1947.81 1972.43
2004.31 2007.93 2135.29 2216.63 2431.53
2475.04 4524.90 4530.91 4533.15 4567.41
4567.57 4580.27 4586.52 4598.87 4601.69
4603.04
Zero-point correction= 0.141621 (Hartree/Particle)
Thermal correction to Energy= 0.147800
Thermal correction to Enthalpy= 0.148744
Thermal correction to Gibbs Free Energy= 0.112357
Sum of electronic and zero-point Energies= 0.253276
Sum of electronic and thermal Energies= 0.259455
Sum of electronic and thermal Enthalpies= 0.260399
Sum of electronic and thermal Free Energies= 0.224012
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 92.746 23.890 76.582
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.129
Rotational 0.889 2.981 26.454
Vibrational 90.968 17.929 10.999
Vibration 1 0.617 1.906 2.716
Vibration 2 0.661 1.768 1.753
Vibration 3 0.675 1.724 1.582
Vibration 4 0.758 1.492 1.002
Vibration 5 0.784 1.423 0.885
Vibration 6 0.861 1.236 0.643
Q Log10(Q) Ln(Q)
Total Bot 0.208653D-51 -51.680575 -118.998921
Total V=0 0.288570D+14 13.460251 30.993374
Vib (Bot) 0.529348D-64 -64.276258 -148.001554
Vib (Bot) 1 0.138454D+01 0.141305 0.325367
Vib (Bot) 2 0.791918D+00 -0.101320 -0.233298
Vib (Bot) 3 0.709012D+00 -0.149346 -0.343883
Vib (Bot) 4 0.460956D+00 -0.336341 -0.774453
Vib (Bot) 5 0.415519D+00 -0.381409 -0.878226
Vib (Bot) 6 0.322894D+00 -0.490940 -1.130432
Vib (V=0) 0.732095D+01 0.864567 1.990740
Vib (V=0) 1 0.197206D+01 0.294919 0.679076
Vib (V=0) 2 0.143655D+01 0.157322 0.362247
Vib (V=0) 3 0.136758D+01 0.135953 0.313044
Vib (V=0) 4 0.118006D+01 0.071904 0.165564
Vib (V=0) 5 0.115012D+01 0.060743 0.139866
Vib (V=0) 6 0.109520D+01 0.039493 0.090935
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.292279D+08 7.465797 17.190634
Rotational 0.134861D+06 5.129886 11.812000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000208383 -0.000084364 0.000082620
2 6 -0.000136028 -0.000026162 0.000009509
3 6 -0.000028455 0.000094870 -0.000042871
4 6 0.000197121 0.000122973 0.000080116
5 1 -0.000009066 -0.000025991 -0.000015026
6 1 -0.000071039 0.000032632 0.000016824
7 1 0.000020085 -0.000007832 -0.000081523
8 1 -0.000100786 -0.000047813 0.000053942
9 1 -0.000019969 -0.000121063 0.000043110
10 1 -0.000022261 -0.000006102 0.000027758
11 6 -0.000010374 0.000125614 -0.000058735
12 1 0.000033047 0.000005049 0.000015906
13 6 0.000032701 -0.000068568 -0.000104713
14 1 0.000044574 0.000004642 0.000011407
15 1 -0.000065377 0.000003800 -0.000023222
16 1 -0.000072555 -0.000001685 -0.000015103
-------------------------------------------------------------------
Cartesian Forces: Max 0.000208383 RMS 0.000071684
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000118798 RMS 0.000021687
Search for a saddle point.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- -0.04345 0.00069 0.00516 0.00641 0.00648
Eigenvalues --- 0.00711 0.00931 0.01155 0.01214 0.01282
Eigenvalues --- 0.01379 0.01532 0.01561 0.01943 0.02059
Eigenvalues --- 0.02173 0.02209 0.02515 0.02987 0.03751
Eigenvalues --- 0.04010 0.04582 0.04680 0.05094 0.06794
Eigenvalues --- 0.06948 0.08288 0.09811 0.23992 0.24264
Eigenvalues --- 0.27985 0.28060 0.28154 0.28880 0.29748
Eigenvalues --- 0.30085 0.35052 0.35843 0.36910 0.47962
Eigenvalues --- 0.48038 0.68937
Eigenvectors required to have negative eigenvalues:
R1 R13 R5 R21 D53
1 0.33985 0.33944 0.20173 0.20153 -0.17536
D62 R8 R14 R9 R15
1 0.17524 0.16106 0.16083 0.15447 0.15433
Angle between quadratic step and forces= 68.59 degrees.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00060269 RMS(Int)= 0.00000044
Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000022
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.00478 0.00004 0.00000 0.00004 0.00004 4.00483
R2 2.61309 -0.00006 0.00000 0.00023 0.00023 2.61333
R3 2.07915 -0.00002 0.00000 -0.00004 -0.00004 2.07911
R4 2.07793 0.00002 0.00000 0.00009 0.00009 2.07801
R5 4.86911 0.00002 0.00000 -0.00021 -0.00021 4.86890
R6 5.12469 -0.00002 0.00000 -0.00104 -0.00104 5.12366
R7 4.47294 0.00005 0.00000 0.00334 0.00334 4.47628
R8 4.51728 0.00003 0.00000 0.00075 0.00075 4.51803
R9 4.54074 0.00002 0.00000 -0.00134 -0.00134 4.53940
R10 2.07659 -0.00001 0.00000 0.00001 0.00001 2.07659
R11 2.61124 -0.00010 0.00000 0.00010 0.00010 2.61134
R12 2.08020 -0.00001 0.00000 -0.00006 -0.00006 2.08015
R13 4.00612 0.00001 0.00000 -0.00129 -0.00129 4.00483
R14 4.51791 0.00003 0.00000 0.00012 0.00012 4.51803
R15 4.54200 0.00002 0.00000 -0.00260 -0.00260 4.53940
R16 2.07621 0.00009 0.00000 0.00038 0.00038 2.07659
R17 2.61101 -0.00001 0.00000 0.00033 0.00033 2.61134
R18 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015
R19 2.07892 0.00005 0.00000 0.00019 0.00019 2.07911
R20 2.07778 0.00005 0.00000 0.00023 0.00023 2.07801
R21 4.86991 0.00004 0.00000 -0.00100 -0.00100 4.86891
R22 5.12490 -0.00001 0.00000 -0.00124 -0.00124 5.12366
R23 4.47365 0.00004 0.00000 0.00264 0.00263 4.47628
R24 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218
R25 2.64136 -0.00012 0.00000 -0.00051 -0.00051 2.64085
R26 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218
A1 1.91888 -0.00001 0.00000 -0.00004 -0.00004 1.91884
A2 2.09457 -0.00001 0.00000 -0.00033 -0.00033 2.09424
A3 2.09437 0.00001 0.00000 0.00018 0.00018 2.09455
A4 2.34794 -0.00001 0.00000 -0.00001 -0.00001 2.34793
A5 1.57346 0.00001 0.00000 0.00003 0.00003 1.57348
A6 1.72169 -0.00001 0.00000 -0.00009 -0.00009 1.72161
A7 2.01164 0.00001 0.00000 0.00036 0.00036 2.01199
A8 1.37915 0.00001 0.00000 0.00048 0.00048 1.37962
A9 2.09708 -0.00002 0.00000 0.00061 0.00061 2.09768
A10 1.28640 0.00001 0.00000 0.00072 0.00072 1.28711
A11 1.33012 -0.00002 0.00000 -0.00074 -0.00074 1.32938
A12 1.41781 -0.00001 0.00000 -0.00106 -0.00106 1.41675
A13 2.05818 -0.00002 0.00000 -0.00107 -0.00107 2.05711
A14 0.83719 -0.00002 0.00000 0.00005 0.00005 0.83724
A15 0.76367 0.00000 0.00000 -0.00012 -0.00012 0.76355
A16 0.87217 -0.00003 0.00000 -0.00016 -0.00016 0.87201
A17 0.79608 0.00000 0.00000 0.00016 0.00016 0.79624
A18 1.54182 0.00000 0.00000 0.00004 0.00004 1.54186
A19 2.20957 0.00000 0.00000 -0.00064 -0.00064 2.20893
A20 1.26702 0.00001 0.00000 0.00184 0.00184 1.26885
A21 1.47905 -0.00001 0.00000 -0.00024 -0.00024 1.47880
A22 1.56649 0.00000 0.00000 -0.00086 -0.00086 1.56563
A23 2.01304 0.00001 0.00000 0.00203 0.00203 2.01506
A24 2.09475 -0.00001 0.00000 -0.00037 -0.00037 2.09438
A25 2.00235 0.00001 0.00000 0.00030 0.00030 2.00265
A26 2.11646 -0.00001 0.00000 -0.00031 -0.00031 2.11615
A27 0.79579 0.00002 0.00000 0.00045 0.00045 0.79624
A28 1.54155 0.00000 0.00000 0.00031 0.00031 1.54186
A29 2.20907 0.00001 0.00000 -0.00014 -0.00014 2.20893
A30 1.26706 0.00001 0.00000 0.00179 0.00179 1.26885
A31 1.47920 -0.00002 0.00000 -0.00039 -0.00039 1.47880
A32 1.56605 0.00000 0.00000 -0.00042 -0.00042 1.56563
A33 2.01266 0.00003 0.00000 0.00240 0.00240 2.01506
A34 2.09498 0.00000 0.00000 -0.00060 -0.00060 2.09438
A35 2.00238 0.00002 0.00000 0.00026 0.00026 2.00265
A36 2.11649 -0.00002 0.00000 -0.00034 -0.00034 2.11615
A37 1.91886 -0.00002 0.00000 -0.00002 -0.00002 1.91884
A38 2.09466 0.00000 0.00000 -0.00042 -0.00042 2.09424
A39 2.09449 0.00000 0.00000 0.00007 0.00007 2.09455
A40 2.34780 0.00000 0.00000 0.00013 0.00013 2.34793
A41 1.57365 -0.00002 0.00000 -0.00017 -0.00017 1.57348
A42 1.72149 -0.00001 0.00000 0.00011 0.00011 1.72161
A43 2.01150 0.00001 0.00000 0.00049 0.00049 2.01199
A44 1.37877 0.00000 0.00000 0.00085 0.00085 1.37962
A45 2.09683 -0.00001 0.00000 0.00085 0.00085 2.09768
A46 1.28643 0.00000 0.00000 0.00068 0.00068 1.28711
A47 1.33042 -0.00002 0.00000 -0.00104 -0.00104 1.32938
A48 1.41772 0.00000 0.00000 -0.00097 -0.00097 1.41675
A49 2.05821 -0.00001 0.00000 -0.00110 -0.00110 2.05711
A50 0.83706 0.00001 0.00000 0.00018 0.00018 0.83724
A51 0.76348 0.00001 0.00000 0.00008 0.00008 0.76355
A52 0.87206 -0.00001 0.00000 -0.00004 -0.00004 0.87201
A53 2.08844 -0.00001 0.00000 -0.00024 -0.00024 2.08820
A54 2.11508 0.00001 0.00000 -0.00001 -0.00001 2.11507
A55 2.14694 -0.00002 0.00000 -0.00118 -0.00118 2.14576
A56 1.56786 0.00001 0.00000 0.00025 0.00025 1.56811
A57 2.06626 0.00000 0.00000 0.00008 0.00008 2.06635
A58 1.56821 0.00000 0.00000 -0.00010 -0.00010 1.56811
A59 2.14702 -0.00002 0.00000 -0.00126 -0.00126 2.14576
A60 2.11511 0.00001 0.00000 -0.00005 -0.00005 2.11507
A61 2.08849 -0.00002 0.00000 -0.00029 -0.00029 2.08820
A62 2.06618 0.00001 0.00000 0.00017 0.00017 2.06635
D1 0.00026 0.00001 0.00000 -0.00026 -0.00026 0.00000
D2 1.78530 -0.00001 0.00000 0.00032 0.00032 1.78562
D3 -1.80157 0.00003 0.00000 0.00080 0.00080 -1.80077
D4 -0.04745 -0.00001 0.00000 -0.00070 -0.00070 -0.04815
D5 -0.40609 0.00001 0.00000 -0.00043 -0.00043 -0.40653
D6 0.45686 0.00000 0.00000 -0.00053 -0.00053 0.45633
D7 -1.78505 0.00001 0.00000 -0.00057 -0.00057 -1.78562
D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
D9 2.69631 0.00003 0.00000 0.00049 0.00049 2.69680
D10 -1.83277 0.00000 0.00000 -0.00100 -0.00100 -1.83377
D11 -2.19141 0.00002 0.00000 -0.00074 -0.00074 -2.19215
D12 -1.32845 0.00001 0.00000 -0.00083 -0.00083 -1.32929
D13 1.80194 -0.00002 0.00000 -0.00117 -0.00117 1.80077
D14 -2.69620 -0.00003 0.00000 -0.00059 -0.00059 -2.69679
D15 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00000
D16 1.75423 -0.00003 0.00000 -0.00161 -0.00161 1.75262
D17 1.39559 -0.00001 0.00000 -0.00135 -0.00135 1.39425
D18 2.25854 -0.00002 0.00000 -0.00144 -0.00144 2.25710
D19 0.04833 0.00001 0.00000 -0.00018 -0.00018 0.04815
D20 1.83337 -0.00001 0.00000 0.00040 0.00040 1.83377
D21 -1.75350 0.00003 0.00000 0.00088 0.00088 -1.75262
D22 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000
D23 -0.35802 0.00001 0.00000 -0.00035 -0.00035 -0.35838
D24 0.50493 0.00000 0.00000 -0.00045 -0.00045 0.50448
D25 0.40647 -0.00001 0.00000 0.00006 0.00006 0.40653
D26 2.19151 -0.00002 0.00000 0.00064 0.00064 2.19215
D27 -1.39536 0.00001 0.00000 0.00112 0.00112 -1.39424
D28 0.35876 -0.00002 0.00000 -0.00038 -0.00038 0.35838
D29 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000
D30 0.86307 -0.00002 0.00000 -0.00021 -0.00021 0.86286
D31 -0.45654 0.00001 0.00000 0.00021 0.00021 -0.45633
D32 1.32850 0.00000 0.00000 0.00079 0.00079 1.32929
D33 -2.25837 0.00004 0.00000 0.00127 0.00127 -2.25710
D34 -0.50425 0.00000 0.00000 -0.00023 -0.00023 -0.50448
D35 -0.86289 0.00002 0.00000 0.00003 0.00003 -0.86286
D36 0.00006 0.00001 0.00000 -0.00006 -0.00006 0.00000
D37 -0.00023 0.00001 0.00000 0.00023 0.00023 0.00000
D38 2.17128 0.00001 0.00000 -0.00019 -0.00019 2.17109
D39 2.18926 -0.00001 0.00000 0.00009 0.00009 2.18935
D40 -1.92242 -0.00001 0.00000 -0.00033 -0.00033 -1.92275
D41 -2.10096 0.00000 0.00000 -0.00004 -0.00004 -2.10101
D42 0.07055 0.00000 0.00000 -0.00046 -0.00046 0.07008
D43 2.79822 0.00001 0.00000 0.00001 0.00001 2.79824
D44 -1.31346 0.00001 0.00000 -0.00041 -0.00041 -1.31386
D45 1.76589 -0.00001 0.00000 0.00012 0.00012 1.76601
D46 -2.34579 -0.00001 0.00000 -0.00030 -0.00030 -2.34609
D47 -0.98300 -0.00001 0.00000 -0.00053 -0.00053 -0.98353
D48 1.98054 -0.00001 0.00000 -0.00159 -0.00159 1.97895
D49 -1.48936 -0.00001 0.00000 -0.00037 -0.00037 -1.48973
D50 1.47418 -0.00002 0.00000 -0.00143 -0.00143 1.47275
D51 -2.95164 0.00000 0.00000 0.00039 0.00039 -2.95126
D52 0.01190 0.00000 0.00000 -0.00067 -0.00067 0.01123
D53 0.60280 0.00000 0.00000 0.00139 0.00139 0.60419
D54 -2.71685 0.00000 0.00000 0.00034 0.00034 -2.71651
D55 -1.98029 0.00000 0.00000 0.00134 0.00134 -1.97895
D56 0.98326 0.00000 0.00000 0.00028 0.00028 0.98353
D57 -1.47447 0.00003 0.00000 0.00172 0.00172 -1.47275
D58 1.48908 0.00002 0.00000 0.00065 0.00065 1.48973
D59 -0.01229 0.00000 0.00000 0.00106 0.00106 -0.01123
D60 2.95126 0.00000 0.00000 0.00000 0.00000 2.95125
D61 2.71732 0.00000 0.00000 -0.00081 -0.00081 2.71651
D62 -0.60232 -0.00001 0.00000 -0.00187 -0.00187 -0.60419
D63 -2.17154 0.00000 0.00000 0.00045 0.00045 -2.17109
D64 -0.00023 0.00001 0.00000 0.00023 0.00023 0.00000
D65 1.92202 0.00002 0.00000 0.00073 0.00073 1.92275
D66 -2.18986 0.00002 0.00000 0.00051 0.00051 -2.18935
D67 -0.07071 0.00000 0.00000 0.00063 0.00063 -0.07008
D68 2.10060 0.00001 0.00000 0.00041 0.00041 2.10101
D69 1.31377 -0.00002 0.00000 0.00009 0.00009 1.31386
D70 -2.79811 -0.00001 0.00000 -0.00013 -0.00013 -2.79824
D71 2.34594 0.00000 0.00000 0.00015 0.00015 2.34609
D72 -1.76593 0.00000 0.00000 -0.00007 -0.00007 -1.76601
D73 -0.72904 -0.00001 0.00000 -0.00026 -0.00026 -0.72931
D74 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000
D75 -2.96593 0.00001 0.00000 0.00126 0.00126 -2.96467
D76 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000
D77 0.72899 0.00001 0.00000 0.00032 0.00032 0.72931
D78 -2.23677 0.00002 0.00000 0.00141 0.00141 -2.23536
D79 2.23670 -0.00002 0.00000 -0.00134 -0.00134 2.23536
D80 2.96557 0.00000 0.00000 -0.00091 -0.00091 2.96466
D81 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000
Item Value Threshold Converged?
Maximum Force 0.000119 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.002957 0.001800 NO
RMS Displacement 0.000603 0.001200 YES
Predicted change in Energy=-5.427042D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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HE THAT WALD REACHE THE SWEITE ROSE
SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES.
-- PROVERBS AND REASONS OF THE YEAR 1585
AS REPRINTED IN PAISLEY MAGAZINE 1828.
Job cpu time: 0 days 0 hours 0 minutes 6.8 seconds.
File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 12 16:21:35 2013.